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= -0.0502 K(o=-0.05,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -2.53 K(o=-2.5,f=-3.9!) USER MOD Single : A 29 MET CE :methyl -139:sc=-9.92e-05 (180deg=-1.69!) USER MOD Single : A 30 HIS : no HD1:sc= -7.27! C(o=-7.3!,f=-8.9!) USER MOD Single : A 33 GLN : amide:sc= -3.91! K(o=-3.9!,f=-0.74) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.406 4.514 -3.427 1.00 0.00 N ATOM 326 CA ARG A 17 24.366 4.494 -4.441 1.00 0.00 C ATOM 327 C ARG A 17 22.985 4.429 -3.785 1.00 0.00 C ATOM 328 O ARG A 17 22.049 5.086 -4.236 1.00 0.00 O ATOM 329 CB ARG A 17 24.535 3.297 -5.379 1.00 0.00 C ATOM 330 CG ARG A 17 24.724 2.002 -4.588 1.00 0.00 C ATOM 331 CD ARG A 17 23.431 1.184 -4.556 1.00 0.00 C ATOM 332 NE ARG A 17 23.744 -0.249 -4.363 1.00 0.00 N ATOM 333 CZ ARG A 17 22.914 -1.258 -4.705 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.712 -0.997 -5.260 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.296 -2.503 -4.486 1.00 0.00 N ATOM 0 HA ARG A 17 24.452 5.412 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.660 3.209 -6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.395 3.459 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.522 1.410 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.036 2.236 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.788 1.536 -3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.880 1.322 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 17 24.643 -0.490 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.425 -0.032 -5.424 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.091 -1.765 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 17 24.206 -2.691 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.681 -3.277 -4.738 1.00 0.00 H new ATOM 348 N VAL A 18 22.904 3.630 -2.731 1.00 0.00 N ATOM 349 CA VAL A 18 21.654 3.470 -2.008 1.00 0.00 C ATOM 350 C VAL A 18 21.099 4.849 -1.645 1.00 0.00 C ATOM 351 O VAL A 18 19.942 5.152 -1.933 1.00 0.00 O ATOM 352 CB VAL A 18 21.866 2.572 -0.788 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.597 2.495 0.064 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.328 1.176 -1.210 1.00 0.00 C ATOM 0 H VAL A 18 23.684 3.087 -2.361 1.00 0.00 H new ATOM 0 HA VAL A 18 20.912 2.975 -2.635 1.00 0.00 H new ATOM 0 HB VAL A 18 22.652 3.016 -0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.775 1.850 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.329 3.494 0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.782 2.086 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.472 0.557 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 18 21.573 0.722 -1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.269 1.253 -1.755 1.00 0.00 H new ATOM 364 N PHE A 19 21.951 5.648 -1.019 1.00 0.00 N ATOM 365 CA PHE A 19 21.561 6.988 -0.614 1.00 0.00 C ATOM 366 C PHE A 19 20.897 7.739 -1.770 1.00 0.00 C ATOM 367 O PHE A 19 20.154 8.694 -1.549 1.00 0.00 O ATOM 368 CB PHE A 19 22.841 7.724 -0.211 1.00 0.00 C ATOM 369 CG PHE A 19 23.743 6.931 0.737 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.200 6.017 1.586 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.087 7.141 0.732 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.037 5.282 2.466 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.923 6.405 1.612 1.00 0.00 C ATOM 374 CZ PHE A 19 25.381 5.491 2.460 1.00 0.00 C ATOM 0 H PHE A 19 22.910 5.393 -0.782 1.00 0.00 H new ATOM 0 HA PHE A 19 20.846 6.935 0.207 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.405 7.971 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.571 8.667 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.133 5.851 1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.518 7.867 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.606 4.557 3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.990 6.571 1.608 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.018 4.931 3.129 1.00 0.00 H new ATOM 384 N ASN A 20 21.189 7.278 -2.977 1.00 0.00 N ATOM 385 CA ASN A 20 20.630 7.895 -4.168 1.00 0.00 C ATOM 386 C ASN A 20 19.124 7.626 -4.218 1.00 0.00 C ATOM 387 O ASN A 20 18.324 8.560 -4.236 1.00 0.00 O ATOM 388 CB ASN A 20 21.256 7.311 -5.436 1.00 0.00 C ATOM 389 CG ASN A 20 21.192 8.313 -6.591 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.608 9.380 -6.490 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.823 7.911 -7.691 1.00 0.00 N ATOM 0 H ASN A 20 21.805 6.485 -3.156 1.00 0.00 H new ATOM 0 HA ASN A 20 20.837 8.964 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.294 7.040 -5.242 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.734 6.395 -5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.838 8.508 -8.518 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.292 7.005 -7.708 1.00 0.00 H new ATOM 398 N ASP A 21 18.784 6.345 -4.237 1.00 0.00 N ATOM 399 CA ASP A 21 17.389 5.942 -4.282 1.00 0.00 C ATOM 400 C ASP A 21 16.623 6.641 -3.158 1.00 0.00 C ATOM 401 O ASP A 21 15.569 7.231 -3.392 1.00 0.00 O ATOM 402 CB ASP A 21 17.246 4.431 -4.086 1.00 0.00 C ATOM 403 CG ASP A 21 18.135 3.574 -4.987 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.192 4.024 -5.457 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.700 2.380 -5.207 1.00 0.00 O ATOM 0 H ASP A 21 19.451 5.573 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 21 16.990 6.218 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.471 4.192 -3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.206 4.155 -4.259 1.00 0.00 H new ATOM 411 N ALA A 22 17.183 6.551 -1.960 1.00 0.00 N ATOM 412 CA ALA A 22 16.565 7.168 -0.798 1.00 0.00 C ATOM 413 C ALA A 22 16.380 8.665 -1.057 1.00 0.00 C ATOM 414 O ALA A 22 15.589 9.321 -0.384 1.00 0.00 O ATOM 415 CB ALA A 22 17.420 6.892 0.441 1.00 0.00 C ATOM 0 H ALA A 22 18.057 6.061 -1.769 1.00 0.00 H new ATOM 0 HA ALA A 22 15.579 6.741 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.957 7.354 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.496 5.816 0.598 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.417 7.309 0.295 1.00 0.00 H new ATOM 421 N ARG A 23 17.124 9.159 -2.036 1.00 0.00 N ATOM 422 CA ARG A 23 17.052 10.565 -2.393 1.00 0.00 C ATOM 423 C ARG A 23 16.019 10.780 -3.501 1.00 0.00 C ATOM 424 O ARG A 23 16.328 11.364 -4.538 1.00 0.00 O ATOM 425 CB ARG A 23 18.412 11.085 -2.866 1.00 0.00 C ATOM 426 CG ARG A 23 18.612 12.546 -2.461 1.00 0.00 C ATOM 427 CD ARG A 23 19.469 12.653 -1.197 1.00 0.00 C ATOM 428 NE ARG A 23 20.477 13.724 -1.359 1.00 0.00 N ATOM 429 CZ ARG A 23 21.661 13.561 -1.989 1.00 0.00 C ATOM 430 NH1 ARG A 23 21.994 12.367 -2.522 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.486 14.588 -2.075 1.00 0.00 N ATOM 0 H ARG A 23 17.779 8.610 -2.593 1.00 0.00 H new ATOM 0 HA ARG A 23 16.755 11.117 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.207 10.474 -2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.484 10.991 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.090 13.091 -3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.643 13.015 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.836 12.865 -0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.965 11.702 -1.002 1.00 0.00 H new ATOM 0 HE ARG A 23 20.265 14.643 -0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.350 11.579 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 23 22.890 12.252 -2.996 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.225 15.487 -1.669 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.384 14.483 -2.547 1.00 0.00 H new ATOM 444 N ASP A 24 14.813 10.295 -3.244 1.00 0.00 N ATOM 445 CA ASP A 24 13.733 10.427 -4.206 1.00 0.00 C ATOM 446 C ASP A 24 12.427 10.721 -3.465 1.00 0.00 C ATOM 447 O ASP A 24 11.973 11.864 -3.429 1.00 0.00 O ATOM 448 CB ASP A 24 13.544 9.133 -5.002 1.00 0.00 C ATOM 449 CG ASP A 24 14.368 9.038 -6.287 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.608 9.061 -6.254 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.678 8.936 -7.371 1.00 0.00 O ATOM 0 H ASP A 24 14.560 9.810 -2.383 1.00 0.00 H new ATOM 0 HA ASP A 24 13.987 11.238 -4.889 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.800 8.289 -4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.489 9.032 -5.256 1.00 0.00 H new ATOM 457 N ILE A 25 11.861 9.670 -2.891 1.00 0.00 N ATOM 458 CA ILE A 25 10.616 9.802 -2.152 1.00 0.00 C ATOM 459 C ILE A 25 10.582 8.760 -1.031 1.00 0.00 C ATOM 460 O ILE A 25 10.580 9.112 0.148 1.00 0.00 O ATOM 461 CB ILE A 25 9.418 9.724 -3.101 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.411 10.906 -4.072 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.108 9.614 -2.322 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.231 10.592 -5.325 1.00 0.00 C ATOM 0 H ILE A 25 12.241 8.724 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 25 10.555 10.782 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 25 9.513 8.817 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.385 11.143 -4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.818 11.789 -3.579 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.273 9.560 -3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.125 8.714 -1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.990 10.489 -1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.209 11.449 -5.998 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.262 10.379 -5.041 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.807 9.724 -5.829 1.00 0.00 H new ATOM 476 N ILE A 26 10.554 7.500 -1.438 1.00 0.00 N ATOM 477 CA ILE A 26 10.519 6.406 -0.483 1.00 0.00 C ATOM 478 C ILE A 26 11.330 5.230 -1.031 1.00 0.00 C ATOM 479 O ILE A 26 10.928 4.076 -0.893 1.00 0.00 O ATOM 480 CB ILE A 26 9.074 6.045 -0.134 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.278 7.291 0.262 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.024 4.964 0.949 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.868 7.943 1.515 1.00 0.00 C ATOM 0 H ILE A 26 10.555 7.212 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 26 10.985 6.706 0.456 1.00 0.00 H new ATOM 0 HB ILE A 26 8.601 5.630 -1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.282 8.006 -0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.238 7.020 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.985 4.726 1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.531 4.068 0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.520 5.327 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.284 8.826 1.775 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.840 7.233 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.900 8.235 1.322 1.00 0.00 H new ATOM 495 N GLN A 27 12.458 5.565 -1.641 1.00 0.00 N ATOM 496 CA GLN A 27 13.330 4.551 -2.211 1.00 0.00 C ATOM 497 C GLN A 27 12.501 3.399 -2.783 1.00 0.00 C ATOM 498 O GLN A 27 12.882 2.235 -2.661 1.00 0.00 O ATOM 499 CB GLN A 27 14.332 4.043 -1.173 1.00 0.00 C ATOM 500 CG GLN A 27 15.043 2.782 -1.667 1.00 0.00 C ATOM 501 CD GLN A 27 16.503 2.762 -1.213 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.393 2.310 -1.914 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.700 3.277 -0.001 1.00 0.00 N ATOM 0 H GLN A 27 12.788 6.524 -1.753 1.00 0.00 H new ATOM 0 HA GLN A 27 13.898 5.003 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.067 4.820 -0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.815 3.830 -0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.529 1.899 -1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.996 2.737 -2.755 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.910 3.639 0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.640 3.310 0.393 1.00 0.00 H new ATOM 512 N ARG A 28 11.383 3.762 -3.395 1.00 0.00 N ATOM 513 CA ARG A 28 10.498 2.773 -3.986 1.00 0.00 C ATOM 514 C ARG A 28 9.495 3.450 -4.922 1.00 0.00 C ATOM 515 O ARG A 28 9.727 3.538 -6.127 1.00 0.00 O ATOM 516 CB ARG A 28 9.737 2.001 -2.907 1.00 0.00 C ATOM 517 CG ARG A 28 8.386 1.511 -3.432 1.00 0.00 C ATOM 518 CD ARG A 28 8.053 0.124 -2.880 1.00 0.00 C ATOM 519 NE ARG A 28 6.773 -0.354 -3.448 1.00 0.00 N ATOM 520 CZ ARG A 28 6.145 -1.483 -3.057 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.675 -2.262 -2.091 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.005 -1.815 -3.634 1.00 0.00 N ATOM 0 H ARG A 28 11.070 4.728 -3.494 1.00 0.00 H new ATOM 0 HA ARG A 28 11.113 2.073 -4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.332 1.150 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.583 2.640 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.605 2.216 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.406 1.478 -4.521 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.852 -0.575 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.986 0.163 -1.793 1.00 0.00 H new ATOM 0 HE ARG A 28 6.338 0.205 -4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.557 -1.999 -1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.194 -3.114 -1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.611 -1.221 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.518 -2.665 -3.350 1.00 0.00 H new ATOM 535 N MET A 29 8.402 3.912 -4.332 1.00 0.00 N ATOM 536 CA MET A 29 7.363 4.580 -5.099 1.00 0.00 C ATOM 537 C MET A 29 7.968 5.565 -6.101 1.00 0.00 C ATOM 538 O MET A 29 7.284 6.026 -7.013 1.00 0.00 O ATOM 539 CB MET A 29 6.427 5.327 -4.148 1.00 0.00 C ATOM 540 CG MET A 29 7.220 6.204 -3.175 1.00 0.00 C ATOM 541 SD MET A 29 6.190 6.667 -1.793 1.00 0.00 S ATOM 542 CE MET A 29 5.065 7.788 -2.606 1.00 0.00 C ATOM 0 H MET A 29 8.213 3.837 -3.332 1.00 0.00 H new ATOM 0 HA MET A 29 6.805 3.826 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.738 5.946 -4.722 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.823 4.612 -3.589 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.099 5.665 -2.820 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.579 7.097 -3.687 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.882 8.649 -1.963 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.502 8.124 -3.546 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.123 7.277 -2.806 1.00 0.00 H new ATOM 552 N HIS A 30 9.244 5.859 -5.896 1.00 0.00 N ATOM 553 CA HIS A 30 9.949 6.781 -6.770 1.00 0.00 C ATOM 554 C HIS A 30 10.130 6.144 -8.150 1.00 0.00 C ATOM 555 O HIS A 30 10.214 6.847 -9.156 1.00 0.00 O ATOM 556 CB HIS A 30 11.273 7.220 -6.142 1.00 0.00 C ATOM 557 CG HIS A 30 12.337 6.150 -6.139 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.775 5.532 -4.980 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.044 5.593 -7.163 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.705 4.646 -5.305 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.872 4.686 -6.658 1.00 0.00 N ATOM 0 H HIS A 30 9.807 5.475 -5.137 1.00 0.00 H new ATOM 0 HA HIS A 30 9.358 7.687 -6.901 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.648 8.089 -6.682 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.089 7.537 -5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.947 5.847 -8.208 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.238 4.004 -4.619 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.525 4.114 -7.193 1.00 0.00 H new ATOM 569 N LEU A 31 10.186 4.820 -8.152 1.00 0.00 N ATOM 570 CA LEU A 31 10.356 4.081 -9.392 1.00 0.00 C ATOM 571 C LEU A 31 9.015 4.008 -10.125 1.00 0.00 C ATOM 572 O LEU A 31 8.096 4.767 -9.822 1.00 0.00 O ATOM 573 CB LEU A 31 10.982 2.712 -9.117 1.00 0.00 C ATOM 574 CG LEU A 31 12.406 2.510 -9.637 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.889 1.082 -9.374 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.509 2.885 -11.117 1.00 0.00 C ATOM 0 H LEU A 31 10.117 4.240 -7.316 1.00 0.00 H new ATOM 0 HA LEU A 31 11.052 4.598 -10.052 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.982 2.544 -8.040 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.343 1.947 -9.558 1.00 0.00 H new ATOM 0 HG LEU A 31 13.067 3.181 -9.088 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.904 0.966 -9.754 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.878 0.886 -8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.230 0.376 -9.879 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.532 2.732 -11.461 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.833 2.259 -11.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.236 3.932 -11.247 1.00 0.00 H new ATOM 588 N ARG A 32 8.945 3.087 -11.074 1.00 0.00 N ATOM 589 CA ARG A 32 7.733 2.905 -11.854 1.00 0.00 C ATOM 590 C ARG A 32 7.823 1.624 -12.685 1.00 0.00 C ATOM 591 O ARG A 32 7.058 1.438 -13.630 1.00 0.00 O ATOM 592 CB ARG A 32 7.493 4.094 -12.786 1.00 0.00 C ATOM 593 CG ARG A 32 8.793 4.859 -13.045 1.00 0.00 C ATOM 594 CD ARG A 32 8.944 6.027 -12.068 1.00 0.00 C ATOM 595 NE ARG A 32 9.225 7.275 -12.813 1.00 0.00 N ATOM 596 CZ ARG A 32 9.544 8.450 -12.228 1.00 0.00 C ATOM 597 NH1 ARG A 32 9.625 8.546 -10.883 1.00 0.00 N ATOM 598 NH2 ARG A 32 9.775 9.502 -12.990 1.00 0.00 N ATOM 0 H ARG A 32 9.709 2.458 -11.321 1.00 0.00 H new ATOM 0 HA ARG A 32 6.899 2.831 -11.156 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.079 3.742 -13.731 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.755 4.763 -12.345 1.00 0.00 H new ATOM 0 HG2 ARG A 32 9.643 4.184 -12.945 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.802 5.233 -14.069 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.033 6.141 -11.481 1.00 0.00 H new ATOM 0 HD3 ARG A 32 9.752 5.823 -11.366 1.00 0.00 H new ATOM 0 HE ARG A 32 9.175 7.246 -13.831 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.445 7.728 -10.302 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.866 9.437 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.711 9.421 -14.005 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.017 10.397 -12.564 1.00 0.00 H new ATOM 611 N GLN A 33 8.765 0.774 -12.303 1.00 0.00 N ATOM 612 CA GLN A 33 8.966 -0.485 -13.002 1.00 0.00 C ATOM 613 C GLN A 33 7.651 -1.264 -13.079 1.00 0.00 C ATOM 614 O GLN A 33 7.539 -2.226 -13.838 1.00 0.00 O ATOM 615 CB GLN A 33 10.058 -1.317 -12.328 1.00 0.00 C ATOM 616 CG GLN A 33 9.527 -2.002 -11.067 1.00 0.00 C ATOM 617 CD GLN A 33 9.733 -1.118 -9.836 1.00 0.00 C ATOM 618 OE1 GLN A 33 10.620 -1.335 -9.025 1.00 0.00 O ATOM 619 NE2 GLN A 33 8.868 -0.112 -9.741 1.00 0.00 N ATOM 0 H GLN A 33 9.398 0.932 -11.519 1.00 0.00 H new ATOM 0 HA GLN A 33 9.296 -0.267 -14.018 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.430 -2.068 -13.025 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.901 -0.676 -12.070 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.466 -2.222 -11.188 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.036 -2.955 -10.924 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.150 0.012 -10.455 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.923 0.535 -8.954 1.00 0.00 H new ATOM 628 N TYR A 34 6.689 -0.820 -12.284 1.00 0.00 N ATOM 629 CA TYR A 34 5.387 -1.464 -12.253 1.00 0.00 C ATOM 630 C TYR A 34 4.391 -0.731 -13.156 1.00 0.00 C ATOM 631 O TYR A 34 3.302 -1.236 -13.421 1.00 0.00 O ATOM 632 CB TYR A 34 4.905 -1.371 -10.804 1.00 0.00 C ATOM 633 CG TYR A 34 4.066 -0.127 -10.505 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.704 -0.144 -10.726 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.671 1.012 -10.015 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.914 1.027 -10.444 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.882 2.183 -9.734 1.00 0.00 C ATOM 638 CZ TYR A 34 2.542 2.133 -9.963 1.00 0.00 C ATOM 639 OH TYR A 34 1.796 3.239 -9.697 1.00 0.00 O ATOM 0 H TYR A 34 6.785 -0.022 -11.656 1.00 0.00 H new ATOM 0 HA TYR A 34 5.460 -2.493 -12.605 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.316 -2.258 -10.570 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.771 -1.380 -10.143 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.230 -1.035 -11.110 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.737 1.025 -9.842 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.847 1.027 -10.611 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.344 3.081 -9.350 1.00 0.00 H new ATOM 0 HH TYR A 34 2.377 3.952 -9.358 1.00 0.00 H new ATOM 649 N GLU A 35 4.803 0.445 -13.604 1.00 0.00 N ATOM 650 CA GLU A 35 3.962 1.252 -14.472 1.00 0.00 C ATOM 651 C GLU A 35 3.622 0.479 -15.748 1.00 0.00 C ATOM 652 O GLU A 35 3.591 -0.751 -15.745 1.00 0.00 O ATOM 653 CB GLU A 35 4.633 2.586 -14.801 1.00 0.00 C ATOM 654 CG GLU A 35 3.595 3.700 -14.949 1.00 0.00 C ATOM 655 CD GLU A 35 4.105 4.805 -15.877 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.292 5.157 -15.827 1.00 0.00 O ATOM 657 OE2 GLU A 35 3.218 5.302 -16.672 1.00 0.00 O ATOM 0 H GLU A 35 5.708 0.859 -13.382 1.00 0.00 H new ATOM 0 HA GLU A 35 3.034 1.472 -13.945 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.340 2.845 -14.013 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.205 2.492 -15.724 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.667 3.287 -15.345 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.365 4.120 -13.970 1.00 0.00 H new ATOM 665 N LEU A 36 3.376 1.233 -16.810 1.00 0.00 N ATOM 666 CA LEU A 36 3.040 0.635 -18.091 1.00 0.00 C ATOM 667 C LEU A 36 3.920 -0.596 -18.321 1.00 0.00 C ATOM 668 O LEU A 36 3.519 -1.529 -19.014 1.00 0.00 O ATOM 669 CB LEU A 36 3.134 1.675 -19.209 1.00 0.00 C ATOM 670 CG LEU A 36 4.541 2.169 -19.549 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.195 2.836 -18.338 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.400 1.035 -20.113 1.00 0.00 C ATOM 0 H LEU A 36 3.403 2.253 -16.809 1.00 0.00 H new ATOM 0 HA LEU A 36 2.005 0.293 -18.092 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.692 1.251 -20.111 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.526 2.535 -18.930 1.00 0.00 H new ATOM 0 HG LEU A 36 4.458 2.927 -20.328 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.194 3.178 -18.607 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.593 3.688 -18.022 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.265 2.118 -17.521 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.395 1.414 -20.346 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.479 0.237 -19.375 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.938 0.645 -21.020 1.00 0.00 H new ATOM 684 N LEU A 37 5.103 -0.557 -17.726 1.00 0.00 N ATOM 685 CA LEU A 37 6.043 -1.658 -17.856 1.00 0.00 C ATOM 686 C LEU A 37 6.000 -2.192 -19.290 1.00 0.00 C ATOM 687 O LEU A 37 6.801 -3.048 -19.662 1.00 0.00 O ATOM 688 CB LEU A 37 5.769 -2.725 -16.795 1.00 0.00 C ATOM 689 CG LEU A 37 4.377 -3.357 -16.822 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.243 -4.338 -17.987 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.046 -4.013 -15.479 1.00 0.00 C ATOM 0 H LEU A 37 5.432 0.220 -17.153 1.00 0.00 H new ATOM 0 HA LEU A 37 7.061 -1.314 -17.673 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.508 -3.518 -16.907 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.925 -2.280 -15.812 1.00 0.00 H new ATOM 0 HG LEU A 37 3.646 -2.565 -16.982 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.244 -4.773 -17.983 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.405 -3.811 -18.927 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.984 -5.130 -17.883 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.051 -4.455 -15.525 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.779 -4.791 -15.264 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.073 -3.261 -14.690 1.00 0.00 H new