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= -0.0882 K(o=-0.088,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -7.56! C(o=-7.6!,f=-13!) USER MOD Single : A 29 MET CE :methyl -144:sc= -0.0173 (180deg=-0.232) USER MOD Single : A 30 HIS : no HD1:sc= -25.8! C(o=-26!,f=-37!) USER MOD Single : A 33 GLN : amide:sc= -9.5! C(o=-9.5!,f=-4.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.138 4.489 -3.616 1.00 0.00 N ATOM 326 CA ARG A 17 24.193 4.878 -4.650 1.00 0.00 C ATOM 327 C ARG A 17 22.779 4.957 -4.073 1.00 0.00 C ATOM 328 O ARG A 17 22.024 5.876 -4.391 1.00 0.00 O ATOM 329 CB ARG A 17 24.207 3.883 -5.811 1.00 0.00 C ATOM 330 CG ARG A 17 24.094 2.444 -5.303 1.00 0.00 C ATOM 331 CD ARG A 17 22.681 1.897 -5.515 1.00 0.00 C ATOM 332 NE ARG A 17 22.730 0.679 -6.353 1.00 0.00 N ATOM 333 CZ ARG A 17 22.717 0.687 -7.703 1.00 0.00 C ATOM 334 NH1 ARG A 17 22.655 1.853 -8.380 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.764 -0.462 -8.351 1.00 0.00 N ATOM 0 HA ARG A 17 24.493 5.858 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.381 4.099 -6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.128 3.999 -6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.814 1.813 -5.824 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.347 2.408 -4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.223 1.668 -4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.058 2.653 -5.993 1.00 0.00 H new ATOM 0 HE ARG A 17 22.777 -0.224 -5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 17 22.618 2.737 -7.872 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.646 1.851 -9.400 1.00 0.00 H new ATOM 0 HH21 ARG A 17 22.809 -1.339 -7.832 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.755 -0.473 -9.371 1.00 0.00 H new ATOM 348 N VAL A 18 22.460 3.982 -3.234 1.00 0.00 N ATOM 349 CA VAL A 18 21.149 3.930 -2.609 1.00 0.00 C ATOM 350 C VAL A 18 20.826 5.295 -1.998 1.00 0.00 C ATOM 351 O VAL A 18 19.770 5.865 -2.268 1.00 0.00 O ATOM 352 CB VAL A 18 21.101 2.792 -1.589 1.00 0.00 C ATOM 353 CG1 VAL A 18 19.927 2.970 -0.624 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.035 1.432 -2.287 1.00 0.00 C ATOM 0 H VAL A 18 23.087 3.221 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 18 20.380 3.716 -3.351 1.00 0.00 H new ATOM 0 HB VAL A 18 22.022 2.825 -1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 18 19.916 2.147 0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.035 3.914 -0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 18 18.993 2.976 -1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.002 0.640 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.139 1.384 -2.906 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.917 1.302 -2.914 1.00 0.00 H new ATOM 364 N PHE A 19 21.755 5.779 -1.186 1.00 0.00 N ATOM 365 CA PHE A 19 21.581 7.066 -0.534 1.00 0.00 C ATOM 366 C PHE A 19 21.151 8.136 -1.538 1.00 0.00 C ATOM 367 O PHE A 19 20.573 9.153 -1.158 1.00 0.00 O ATOM 368 CB PHE A 19 22.938 7.454 0.057 1.00 0.00 C ATOM 369 CG PHE A 19 23.608 6.339 0.862 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.914 5.690 1.835 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.899 5.995 0.604 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.536 4.655 2.582 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.521 4.960 1.351 1.00 0.00 C ATOM 374 CZ PHE A 19 24.827 4.312 2.324 1.00 0.00 C ATOM 0 H PHE A 19 22.630 5.303 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 19 20.809 6.994 0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.603 7.753 -0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.807 8.324 0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.889 5.962 2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.451 6.509 -0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.984 4.140 3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.546 4.687 1.146 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.301 3.525 2.892 1.00 0.00 H new ATOM 384 N ASN A 20 21.448 7.870 -2.802 1.00 0.00 N ATOM 385 CA ASN A 20 21.099 8.798 -3.864 1.00 0.00 C ATOM 386 C ASN A 20 19.580 8.812 -4.044 1.00 0.00 C ATOM 387 O ASN A 20 18.946 9.859 -3.918 1.00 0.00 O ATOM 388 CB ASN A 20 21.729 8.375 -5.193 1.00 0.00 C ATOM 389 CG ASN A 20 21.939 9.583 -6.109 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.543 10.697 -5.811 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.583 9.300 -7.237 1.00 0.00 N ATOM 0 H ASN A 20 21.926 7.025 -3.114 1.00 0.00 H new ATOM 0 HA ASN A 20 21.470 9.784 -3.586 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.685 7.885 -5.007 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.088 7.646 -5.688 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.773 10.038 -7.915 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.887 8.345 -7.425 1.00 0.00 H new ATOM 398 N ASP A 21 19.040 7.638 -4.336 1.00 0.00 N ATOM 399 CA ASP A 21 17.607 7.503 -4.535 1.00 0.00 C ATOM 400 C ASP A 21 16.893 7.653 -3.189 1.00 0.00 C ATOM 401 O ASP A 21 15.820 8.248 -3.116 1.00 0.00 O ATOM 402 CB ASP A 21 17.258 6.126 -5.104 1.00 0.00 C ATOM 403 CG ASP A 21 17.087 6.079 -6.624 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.018 5.712 -7.136 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.123 6.443 -7.300 1.00 0.00 O ATOM 0 H ASP A 21 19.569 6.772 -4.440 1.00 0.00 H new ATOM 0 HA ASP A 21 17.289 8.275 -5.236 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.041 5.423 -4.820 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.335 5.781 -4.639 1.00 0.00 H new ATOM 411 N ALA A 22 17.519 7.103 -2.160 1.00 0.00 N ATOM 412 CA ALA A 22 16.957 7.168 -0.821 1.00 0.00 C ATOM 413 C ALA A 22 16.746 8.633 -0.433 1.00 0.00 C ATOM 414 O ALA A 22 15.994 8.931 0.495 1.00 0.00 O ATOM 415 CB ALA A 22 17.877 6.433 0.155 1.00 0.00 C ATOM 0 H ALA A 22 18.410 6.610 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 22 15.986 6.674 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.456 6.482 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.971 5.390 -0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.861 6.902 0.151 1.00 0.00 H new ATOM 421 N ARG A 23 17.424 9.509 -1.160 1.00 0.00 N ATOM 422 CA ARG A 23 17.320 10.934 -0.904 1.00 0.00 C ATOM 423 C ARG A 23 16.241 11.558 -1.793 1.00 0.00 C ATOM 424 O ARG A 23 16.492 12.547 -2.478 1.00 0.00 O ATOM 425 CB ARG A 23 18.653 11.640 -1.162 1.00 0.00 C ATOM 426 CG ARG A 23 19.524 11.642 0.096 1.00 0.00 C ATOM 427 CD ARG A 23 20.859 12.345 -0.163 1.00 0.00 C ATOM 428 NE ARG A 23 20.913 13.620 0.585 1.00 0.00 N ATOM 429 CZ ARG A 23 21.676 14.675 0.228 1.00 0.00 C ATOM 430 NH1 ARG A 23 22.457 14.615 -0.870 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.647 15.767 0.970 1.00 0.00 N ATOM 0 H ARG A 23 18.048 9.258 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 23 17.051 11.062 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.182 11.141 -1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.470 12.665 -1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.996 12.143 0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.705 10.617 0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 23 21.684 11.700 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.979 12.534 -1.230 1.00 0.00 H new ATOM 0 HE ARG A 23 20.338 13.708 1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 23 22.474 13.768 -1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 23 23.030 15.417 -1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.054 15.805 1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.218 16.573 0.714 1.00 0.00 H new ATOM 444 N ASP A 24 15.064 10.951 -1.752 1.00 0.00 N ATOM 445 CA ASP A 24 13.946 11.434 -2.545 1.00 0.00 C ATOM 446 C ASP A 24 12.674 11.408 -1.696 1.00 0.00 C ATOM 447 O ASP A 24 12.213 12.449 -1.230 1.00 0.00 O ATOM 448 CB ASP A 24 13.715 10.545 -3.770 1.00 0.00 C ATOM 449 CG ASP A 24 14.409 11.014 -5.049 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.317 11.858 -5.011 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.978 10.469 -6.136 1.00 0.00 O ATOM 0 H ASP A 24 14.860 10.130 -1.183 1.00 0.00 H new ATOM 0 HA ASP A 24 14.178 12.447 -2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.057 9.536 -3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.643 10.483 -3.958 1.00 0.00 H new ATOM 457 N ILE A 25 12.143 10.206 -1.520 1.00 0.00 N ATOM 458 CA ILE A 25 10.933 10.032 -0.735 1.00 0.00 C ATOM 459 C ILE A 25 11.019 8.714 0.039 1.00 0.00 C ATOM 460 O ILE A 25 10.956 8.706 1.268 1.00 0.00 O ATOM 461 CB ILE A 25 9.694 10.141 -1.626 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.840 11.288 -2.627 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.423 10.273 -0.785 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.742 12.645 -1.927 1.00 0.00 C ATOM 0 H ILE A 25 12.528 9.345 -1.907 1.00 0.00 H new ATOM 0 HA ILE A 25 10.839 10.831 0.001 1.00 0.00 H new ATOM 0 HB ILE A 25 9.604 9.220 -2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.799 11.208 -3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.064 11.211 -3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.557 10.349 -1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.317 9.397 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.488 11.168 -0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.849 13.442 -2.662 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.773 12.732 -1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.534 12.729 -1.183 1.00 0.00 H new ATOM 476 N ILE A 26 11.162 7.632 -0.711 1.00 0.00 N ATOM 477 CA ILE A 26 11.257 6.312 -0.112 1.00 0.00 C ATOM 478 C ILE A 26 11.930 5.355 -1.097 1.00 0.00 C ATOM 479 O ILE A 26 11.702 4.148 -1.051 1.00 0.00 O ATOM 480 CB ILE A 26 9.882 5.838 0.363 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.380 6.691 1.530 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.904 4.349 0.711 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.548 7.873 1.028 1.00 0.00 C ATOM 0 H ILE A 26 11.214 7.642 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 26 11.883 6.344 0.780 1.00 0.00 H new ATOM 0 HB ILE A 26 9.176 5.966 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.779 6.078 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.228 7.058 2.108 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.914 4.039 1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.186 3.773 -0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.628 4.172 1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.204 8.463 1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.159 8.498 0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.687 7.502 0.471 1.00 0.00 H new ATOM 495 N GLN A 27 12.747 5.932 -1.968 1.00 0.00 N ATOM 496 CA GLN A 27 13.454 5.145 -2.964 1.00 0.00 C ATOM 497 C GLN A 27 12.613 3.938 -3.383 1.00 0.00 C ATOM 498 O GLN A 27 13.127 2.826 -3.493 1.00 0.00 O ATOM 499 CB GLN A 27 14.823 4.705 -2.443 1.00 0.00 C ATOM 500 CG GLN A 27 15.427 3.619 -3.336 1.00 0.00 C ATOM 501 CD GLN A 27 16.943 3.785 -3.454 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.557 4.608 -2.792 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.512 2.962 -4.330 1.00 0.00 N ATOM 0 H GLN A 27 12.934 6.934 -2.004 1.00 0.00 H new ATOM 0 HA GLN A 27 13.619 5.770 -3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.494 5.563 -2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.725 4.330 -1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.196 2.636 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.975 3.665 -4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.940 2.297 -4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.520 2.996 -4.481 1.00 0.00 H new ATOM 512 N ARG A 28 11.333 4.197 -3.606 1.00 0.00 N ATOM 513 CA ARG A 28 10.415 3.146 -4.011 1.00 0.00 C ATOM 514 C ARG A 28 9.281 3.729 -4.857 1.00 0.00 C ATOM 515 O ARG A 28 9.307 3.638 -6.083 1.00 0.00 O ATOM 516 CB ARG A 28 9.821 2.435 -2.793 1.00 0.00 C ATOM 517 CG ARG A 28 8.397 1.957 -3.079 1.00 0.00 C ATOM 518 CD ARG A 28 8.091 0.662 -2.324 1.00 0.00 C ATOM 519 NE ARG A 28 6.827 0.072 -2.820 1.00 0.00 N ATOM 520 CZ ARG A 28 6.280 -1.062 -2.335 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.882 -1.741 -1.336 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.147 -1.499 -2.854 1.00 0.00 N ATOM 0 H ARG A 28 10.910 5.120 -3.514 1.00 0.00 H new ATOM 0 HA ARG A 28 10.978 2.423 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.447 1.584 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.817 3.112 -1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.685 2.729 -2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.272 1.796 -4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.909 -0.047 -2.455 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.013 0.864 -1.256 1.00 0.00 H new ATOM 0 HE ARG A 28 6.339 0.553 -3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.758 -1.398 -0.941 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.461 -2.597 -0.976 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.699 -0.981 -3.610 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.720 -2.355 -2.499 1.00 0.00 H new ATOM 535 N MET A 29 8.311 4.313 -4.167 1.00 0.00 N ATOM 536 CA MET A 29 7.170 4.908 -4.840 1.00 0.00 C ATOM 537 C MET A 29 7.623 5.873 -5.938 1.00 0.00 C ATOM 538 O MET A 29 6.804 6.576 -6.529 1.00 0.00 O ATOM 539 CB MET A 29 6.313 5.662 -3.820 1.00 0.00 C ATOM 540 CG MET A 29 7.167 6.622 -2.989 1.00 0.00 C ATOM 541 SD MET A 29 6.122 7.605 -1.927 1.00 0.00 S ATOM 542 CE MET A 29 5.512 8.795 -3.109 1.00 0.00 C ATOM 0 H MET A 29 8.293 4.386 -3.150 1.00 0.00 H new ATOM 0 HA MET A 29 6.587 4.111 -5.301 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.532 6.219 -4.337 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.814 4.950 -3.162 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.882 6.059 -2.389 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.744 7.271 -3.647 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.411 9.767 -2.627 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.212 8.874 -3.941 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.540 8.472 -3.482 1.00 0.00 H new ATOM 552 N HIS A 30 8.926 5.874 -6.180 1.00 0.00 N ATOM 553 CA HIS A 30 9.497 6.739 -7.197 1.00 0.00 C ATOM 554 C HIS A 30 9.770 5.930 -8.466 1.00 0.00 C ATOM 555 O HIS A 30 9.879 6.492 -9.554 1.00 0.00 O ATOM 556 CB HIS A 30 10.744 7.451 -6.667 1.00 0.00 C ATOM 557 CG HIS A 30 10.834 7.492 -5.160 1.00 0.00 C ATOM 558 ND1 HIS A 30 9.899 6.888 -4.337 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.756 8.070 -4.339 1.00 0.00 C ATOM 560 CE1 HIS A 30 10.252 7.101 -3.077 1.00 0.00 C ATOM 561 NE2 HIS A 30 11.403 7.834 -3.081 1.00 0.00 N ATOM 0 H HIS A 30 9.602 5.289 -5.689 1.00 0.00 H new ATOM 0 HA HIS A 30 8.784 7.522 -7.455 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.630 6.952 -7.060 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.757 8.472 -7.049 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.626 8.625 -4.658 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.722 6.755 -2.202 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.909 8.149 -2.253 1.00 0.00 H new ATOM 569 N LEU A 31 9.873 4.622 -8.284 1.00 0.00 N ATOM 570 CA LEU A 31 10.132 3.728 -9.401 1.00 0.00 C ATOM 571 C LEU A 31 8.805 3.345 -10.058 1.00 0.00 C ATOM 572 O LEU A 31 7.768 3.937 -9.766 1.00 0.00 O ATOM 573 CB LEU A 31 10.963 2.528 -8.946 1.00 0.00 C ATOM 574 CG LEU A 31 12.473 2.756 -8.850 1.00 0.00 C ATOM 575 CD1 LEU A 31 13.218 1.429 -8.681 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.985 3.550 -10.054 1.00 0.00 C ATOM 0 H LEU A 31 9.782 4.159 -7.380 1.00 0.00 H new ATOM 0 HA LEU A 31 10.732 4.230 -10.161 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.601 2.210 -7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.783 1.704 -9.636 1.00 0.00 H new ATOM 0 HG LEU A 31 12.672 3.354 -7.961 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.289 1.619 -8.615 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.880 0.936 -7.770 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.015 0.786 -9.538 1.00 0.00 H new ATOM 0 HD21 LEU A 31 14.061 3.698 -9.961 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.772 2.999 -10.970 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.487 4.519 -10.089 1.00 0.00 H new ATOM 588 N ARG A 32 8.881 2.353 -10.934 1.00 0.00 N ATOM 589 CA ARG A 32 7.698 1.882 -11.635 1.00 0.00 C ATOM 590 C ARG A 32 8.069 0.758 -12.604 1.00 0.00 C ATOM 591 O ARG A 32 7.359 0.515 -13.580 1.00 0.00 O ATOM 592 CB ARG A 32 7.030 3.018 -12.413 1.00 0.00 C ATOM 593 CG ARG A 32 5.507 2.951 -12.280 1.00 0.00 C ATOM 594 CD ARG A 32 4.892 2.142 -13.425 1.00 0.00 C ATOM 595 NE ARG A 32 3.897 2.966 -14.148 1.00 0.00 N ATOM 596 CZ ARG A 32 2.589 3.031 -13.821 1.00 0.00 C ATOM 597 NH1 ARG A 32 2.106 2.322 -12.779 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.788 3.798 -14.536 1.00 0.00 N ATOM 0 H ARG A 32 9.743 1.863 -11.174 1.00 0.00 H new ATOM 0 HA ARG A 32 6.997 1.507 -10.889 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.389 3.978 -12.042 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.310 2.957 -13.465 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.241 2.497 -11.325 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.094 3.960 -12.279 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.673 1.815 -14.111 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.416 1.244 -13.032 1.00 0.00 H new ATOM 0 HE ARG A 32 4.220 3.519 -14.942 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.731 1.731 -12.231 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.116 2.378 -12.539 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.160 4.331 -15.322 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.797 3.858 -14.302 1.00 0.00 H new ATOM 611 N GLN A 33 9.180 0.102 -12.304 1.00 0.00 N ATOM 612 CA GLN A 33 9.653 -0.990 -13.137 1.00 0.00 C ATOM 613 C GLN A 33 8.787 -2.234 -12.923 1.00 0.00 C ATOM 614 O GLN A 33 8.944 -3.232 -13.626 1.00 0.00 O ATOM 615 CB GLN A 33 11.126 -1.295 -12.857 1.00 0.00 C ATOM 616 CG GLN A 33 12.039 -0.363 -13.656 1.00 0.00 C ATOM 617 CD GLN A 33 12.258 0.958 -12.915 1.00 0.00 C ATOM 618 OE1 GLN A 33 13.369 1.337 -12.584 1.00 0.00 O ATOM 619 NE2 GLN A 33 11.139 1.635 -12.675 1.00 0.00 N ATOM 0 H GLN A 33 9.767 0.306 -11.495 1.00 0.00 H new ATOM 0 HA GLN A 33 9.570 -0.687 -14.181 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.328 -1.183 -11.792 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.342 -2.332 -13.115 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.999 -0.850 -13.830 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.599 -0.167 -14.634 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.241 1.260 -12.980 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.179 2.529 -12.186 1.00 0.00 H new ATOM 628 N TYR A 34 7.891 -2.134 -11.953 1.00 0.00 N ATOM 629 CA TYR A 34 7.000 -3.237 -11.638 1.00 0.00 C ATOM 630 C TYR A 34 5.766 -3.220 -12.543 1.00 0.00 C ATOM 631 O TYR A 34 4.924 -4.113 -12.469 1.00 0.00 O ATOM 632 CB TYR A 34 6.558 -3.024 -10.190 1.00 0.00 C ATOM 633 CG TYR A 34 5.364 -2.081 -10.035 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.079 -2.582 -10.080 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.570 -0.729 -9.852 1.00 0.00 C ATOM 636 CE1 TYR A 34 2.954 -1.695 -9.933 1.00 0.00 C ATOM 637 CE2 TYR A 34 4.446 0.158 -9.706 1.00 0.00 C ATOM 638 CZ TYR A 34 3.193 -0.368 -9.754 1.00 0.00 C ATOM 639 OH TYR A 34 2.131 0.469 -9.617 1.00 0.00 O ATOM 0 H TYR A 34 7.763 -1.304 -11.374 1.00 0.00 H new ATOM 0 HA TYR A 34 7.506 -4.192 -11.784 1.00 0.00 H new ATOM 0 HB2 TYR A 34 6.304 -3.990 -9.753 1.00 0.00 H new ATOM 0 HB3 TYR A 34 7.398 -2.627 -9.620 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.917 -3.640 -10.226 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.575 -0.336 -9.818 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.943 -2.075 -9.964 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.594 1.218 -9.562 1.00 0.00 H new ATOM 0 HH TYR A 34 2.452 1.387 -9.495 1.00 0.00 H new ATOM 649 N GLU A 35 5.697 -2.191 -13.376 1.00 0.00 N ATOM 650 CA GLU A 35 4.580 -2.045 -14.294 1.00 0.00 C ATOM 651 C GLU A 35 4.475 -3.271 -15.203 1.00 0.00 C ATOM 652 O GLU A 35 4.908 -4.362 -14.832 1.00 0.00 O ATOM 653 CB GLU A 35 4.710 -0.762 -15.116 1.00 0.00 C ATOM 654 CG GLU A 35 3.353 -0.073 -15.278 1.00 0.00 C ATOM 655 CD GLU A 35 3.333 0.813 -16.524 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.933 1.899 -16.523 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.665 0.338 -17.520 1.00 0.00 O ATOM 0 H GLU A 35 6.396 -1.451 -13.434 1.00 0.00 H new ATOM 0 HA GLU A 35 3.663 -1.971 -13.710 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.410 -0.083 -14.629 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.123 -0.995 -16.098 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.566 -0.824 -15.349 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.140 0.530 -14.395 1.00 0.00 H new ATOM 665 N LEU A 36 3.899 -3.052 -16.376 1.00 0.00 N ATOM 666 CA LEU A 36 3.733 -4.125 -17.341 1.00 0.00 C ATOM 667 C LEU A 36 4.985 -5.004 -17.341 1.00 0.00 C ATOM 668 O LEU A 36 4.911 -6.197 -17.626 1.00 0.00 O ATOM 669 CB LEU A 36 3.379 -3.558 -18.717 1.00 0.00 C ATOM 670 CG LEU A 36 4.556 -3.307 -19.661 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.608 -2.413 -19.002 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.153 -4.627 -20.155 1.00 0.00 C ATOM 0 H LEU A 36 3.541 -2.146 -16.680 1.00 0.00 H new ATOM 0 HA LEU A 36 2.895 -4.764 -17.060 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.688 -4.246 -19.205 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.846 -2.618 -18.575 1.00 0.00 H new ATOM 0 HG LEU A 36 4.184 -2.774 -20.536 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.433 -2.251 -19.695 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.159 -1.454 -18.741 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.982 -2.896 -18.099 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.988 -4.421 -20.824 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.506 -5.208 -19.303 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.391 -5.194 -20.690 1.00 0.00 H new ATOM 684 N LEU A 37 6.108 -4.379 -17.017 1.00 0.00 N ATOM 685 CA LEU A 37 7.375 -5.089 -16.976 1.00 0.00 C ATOM 686 C LEU A 37 7.146 -6.500 -16.433 1.00 0.00 C ATOM 687 O LEU A 37 7.028 -7.453 -17.202 1.00 0.00 O ATOM 688 CB LEU A 37 8.413 -4.287 -16.187 1.00 0.00 C ATOM 689 CG LEU A 37 9.536 -3.652 -17.010 1.00 0.00 C ATOM 690 CD1 LEU A 37 10.323 -2.641 -16.175 1.00 0.00 C ATOM 691 CD2 LEU A 37 10.443 -4.723 -17.619 1.00 0.00 C ATOM 0 H LEU A 37 6.166 -3.389 -16.780 1.00 0.00 H new ATOM 0 HA LEU A 37 7.785 -5.196 -17.980 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.896 -3.496 -15.644 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.862 -4.944 -15.443 1.00 0.00 H new ATOM 0 HG LEU A 37 9.085 -3.104 -17.838 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.115 -2.205 -16.784 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.653 -1.853 -15.832 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.763 -3.144 -15.314 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.232 -4.245 -18.199 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.888 -5.319 -16.822 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.855 -5.370 -18.271 1.00 0.00 H new