USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=1 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= -0.049 K(o=-0.049,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= -6.26! C(o=-6.3!,f=-7.9!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -9.86! C(o=-9.9!,f=-11!) USER MOD Single : A 33 GLN : amide:sc= -15.2! C(o=-15!,f=-18!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.856 3.797 -2.437 1.00 0.00 N ATOM 326 CA ARG A 17 23.763 3.566 -3.366 1.00 0.00 C ATOM 327 C ARG A 17 22.458 4.134 -2.803 1.00 0.00 C ATOM 328 O ARG A 17 21.571 4.528 -3.559 1.00 0.00 O ATOM 329 CB ARG A 17 23.583 2.073 -3.646 1.00 0.00 C ATOM 330 CG ARG A 17 23.677 1.259 -2.354 1.00 0.00 C ATOM 331 CD ARG A 17 22.588 0.186 -2.301 1.00 0.00 C ATOM 332 NE ARG A 17 23.194 -1.140 -2.054 1.00 0.00 N ATOM 333 CZ ARG A 17 23.835 -1.867 -2.995 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.958 -1.399 -4.255 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.339 -3.041 -2.663 1.00 0.00 N ATOM 0 HA ARG A 17 24.010 4.071 -4.300 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.616 1.902 -4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.345 1.736 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.658 0.790 -2.286 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.581 1.922 -1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.873 0.421 -1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.034 0.172 -3.240 1.00 0.00 H new ATOM 0 HE ARG A 17 23.124 -1.530 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.566 -0.491 -4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 17 24.443 -1.954 -4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 17 24.241 -3.386 -1.708 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.826 -3.603 -3.361 1.00 0.00 H new ATOM 348 N VAL A 18 22.382 4.156 -1.481 1.00 0.00 N ATOM 349 CA VAL A 18 21.201 4.669 -0.808 1.00 0.00 C ATOM 350 C VAL A 18 20.902 6.081 -1.315 1.00 0.00 C ATOM 351 O VAL A 18 19.953 6.285 -2.070 1.00 0.00 O ATOM 352 CB VAL A 18 21.395 4.607 0.709 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.974 3.243 1.260 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.840 4.931 1.091 1.00 0.00 C ATOM 0 H VAL A 18 23.119 3.827 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 18 20.333 4.051 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 18 20.753 5.363 1.160 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.122 3.225 2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 18 19.922 3.069 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 18 21.578 2.462 0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.950 4.880 2.174 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.510 4.210 0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.091 5.935 0.748 1.00 0.00 H new ATOM 364 N PHE A 19 21.730 7.019 -0.880 1.00 0.00 N ATOM 365 CA PHE A 19 21.567 8.407 -1.281 1.00 0.00 C ATOM 366 C PHE A 19 21.414 8.524 -2.799 1.00 0.00 C ATOM 367 O PHE A 19 20.936 9.540 -3.301 1.00 0.00 O ATOM 368 CB PHE A 19 22.832 9.149 -0.848 1.00 0.00 C ATOM 369 CG PHE A 19 23.253 8.872 0.596 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.689 9.573 1.615 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.193 7.925 0.861 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.079 9.315 2.956 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.583 7.668 2.201 1.00 0.00 C ATOM 374 CZ PHE A 19 24.019 8.368 3.221 1.00 0.00 C ATOM 0 H PHE A 19 22.516 6.846 -0.254 1.00 0.00 H new ATOM 0 HA PHE A 19 20.673 8.826 -0.820 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.649 8.871 -1.513 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.672 10.220 -0.970 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.944 10.326 1.405 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.642 7.369 0.052 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.629 9.871 3.766 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.329 6.915 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.317 8.172 4.241 1.00 0.00 H new ATOM 384 N ASN A 20 21.829 7.471 -3.487 1.00 0.00 N ATOM 385 CA ASN A 20 21.744 7.443 -4.937 1.00 0.00 C ATOM 386 C ASN A 20 20.290 7.644 -5.363 1.00 0.00 C ATOM 387 O ASN A 20 19.956 8.647 -5.994 1.00 0.00 O ATOM 388 CB ASN A 20 22.217 6.097 -5.491 1.00 0.00 C ATOM 389 CG ASN A 20 22.769 6.252 -6.909 1.00 0.00 C ATOM 390 OD1 ASN A 20 22.727 7.314 -7.508 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.289 5.135 -7.412 1.00 0.00 N ATOM 0 H ASN A 20 22.225 6.630 -3.067 1.00 0.00 H new ATOM 0 HA ASN A 20 22.380 8.237 -5.327 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.987 5.682 -4.840 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.388 5.390 -5.495 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.684 5.135 -8.352 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.293 4.279 -6.857 1.00 0.00 H new ATOM 398 N ASP A 21 19.461 6.676 -5.001 1.00 0.00 N ATOM 399 CA ASP A 21 18.048 6.734 -5.338 1.00 0.00 C ATOM 400 C ASP A 21 17.227 6.860 -4.053 1.00 0.00 C ATOM 401 O ASP A 21 16.233 7.584 -4.016 1.00 0.00 O ATOM 402 CB ASP A 21 17.602 5.464 -6.062 1.00 0.00 C ATOM 403 CG ASP A 21 17.695 5.522 -7.589 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.867 6.162 -8.255 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.682 4.868 -8.101 1.00 0.00 O ATOM 0 H ASP A 21 19.741 5.846 -4.477 1.00 0.00 H new ATOM 0 HA ASP A 21 17.892 7.594 -5.990 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.208 4.630 -5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.570 5.249 -5.784 1.00 0.00 H new ATOM 411 N ALA A 22 17.674 6.144 -3.031 1.00 0.00 N ATOM 412 CA ALA A 22 16.992 6.165 -1.749 1.00 0.00 C ATOM 413 C ALA A 22 16.607 7.607 -1.405 1.00 0.00 C ATOM 414 O ALA A 22 15.635 7.839 -0.688 1.00 0.00 O ATOM 415 CB ALA A 22 17.888 5.532 -0.683 1.00 0.00 C ATOM 0 H ALA A 22 18.500 5.546 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 22 16.074 5.579 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.376 5.548 0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.109 4.501 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.818 6.095 -0.608 1.00 0.00 H new ATOM 421 N ARG A 23 17.390 8.536 -1.931 1.00 0.00 N ATOM 422 CA ARG A 23 17.145 9.947 -1.689 1.00 0.00 C ATOM 423 C ARG A 23 16.192 10.509 -2.747 1.00 0.00 C ATOM 424 O ARG A 23 16.363 11.639 -3.202 1.00 0.00 O ATOM 425 CB ARG A 23 18.449 10.746 -1.711 1.00 0.00 C ATOM 426 CG ARG A 23 19.192 10.620 -0.379 1.00 0.00 C ATOM 427 CD ARG A 23 18.690 11.658 0.628 1.00 0.00 C ATOM 428 NE ARG A 23 19.690 11.842 1.704 1.00 0.00 N ATOM 429 CZ ARG A 23 20.864 12.489 1.544 1.00 0.00 C ATOM 430 NH1 ARG A 23 21.197 13.018 0.347 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.683 12.596 2.574 1.00 0.00 N ATOM 0 H ARG A 23 18.196 8.339 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 23 16.693 10.040 -0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.085 10.389 -2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.233 11.795 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.053 9.618 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 23 20.262 10.753 -0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.507 12.607 0.124 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.740 11.334 1.054 1.00 0.00 H new ATOM 0 HE ARG A 23 19.479 11.456 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.560 12.930 -0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 23 22.086 13.505 0.234 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.425 12.193 3.475 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.574 13.082 2.469 1.00 0.00 H new ATOM 444 N ASP A 24 15.211 9.695 -3.107 1.00 0.00 N ATOM 445 CA ASP A 24 14.233 10.097 -4.102 1.00 0.00 C ATOM 446 C ASP A 24 12.916 10.445 -3.405 1.00 0.00 C ATOM 447 O ASP A 24 12.583 11.620 -3.252 1.00 0.00 O ATOM 448 CB ASP A 24 13.957 8.964 -5.093 1.00 0.00 C ATOM 449 CG ASP A 24 14.826 8.979 -6.352 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.611 9.788 -7.266 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.773 8.103 -6.372 1.00 0.00 O ATOM 0 H ASP A 24 15.073 8.759 -2.727 1.00 0.00 H new ATOM 0 HA ASP A 24 14.633 10.957 -4.639 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.101 8.012 -4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.910 9.010 -5.392 1.00 0.00 H new ATOM 457 N ILE A 25 12.203 9.404 -3.002 1.00 0.00 N ATOM 458 CA ILE A 25 10.931 9.585 -2.324 1.00 0.00 C ATOM 459 C ILE A 25 10.729 8.453 -1.316 1.00 0.00 C ATOM 460 O ILE A 25 10.566 8.702 -0.122 1.00 0.00 O ATOM 461 CB ILE A 25 9.795 9.712 -3.342 1.00 0.00 C ATOM 462 CG1 ILE A 25 10.159 10.704 -4.449 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.479 10.079 -2.653 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.206 12.135 -3.909 1.00 0.00 C ATOM 0 H ILE A 25 12.482 8.432 -3.132 1.00 0.00 H new ATOM 0 HA ILE A 25 10.929 10.518 -1.760 1.00 0.00 H new ATOM 0 HB ILE A 25 9.650 8.741 -3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.127 10.440 -4.875 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.428 10.639 -5.255 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.689 10.163 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.217 9.304 -1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.592 11.032 -2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.467 12.820 -4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.230 12.404 -3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.955 12.202 -3.120 1.00 0.00 H new ATOM 476 N ILE A 26 10.746 7.233 -1.832 1.00 0.00 N ATOM 477 CA ILE A 26 10.566 6.062 -0.991 1.00 0.00 C ATOM 478 C ILE A 26 11.601 5.002 -1.373 1.00 0.00 C ATOM 479 O ILE A 26 11.395 3.814 -1.134 1.00 0.00 O ATOM 480 CB ILE A 26 9.121 5.565 -1.066 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.136 6.735 -1.025 1.00 0.00 C ATOM 482 CG2 ILE A 26 8.837 4.538 0.031 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.281 7.528 0.276 1.00 0.00 C ATOM 0 H ILE A 26 10.882 7.030 -2.822 1.00 0.00 H new ATOM 0 HA ILE A 26 10.738 6.314 0.055 1.00 0.00 H new ATOM 0 HB ILE A 26 8.982 5.061 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.310 7.392 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.116 6.360 -1.115 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.803 4.201 -0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.506 3.686 -0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.999 4.994 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.570 8.354 0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.082 6.874 1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.295 7.922 0.351 1.00 0.00 H new ATOM 495 N GLN A 27 12.693 5.472 -1.960 1.00 0.00 N ATOM 496 CA GLN A 27 13.761 4.578 -2.378 1.00 0.00 C ATOM 497 C GLN A 27 13.215 3.501 -3.317 1.00 0.00 C ATOM 498 O GLN A 27 13.859 2.475 -3.530 1.00 0.00 O ATOM 499 CB GLN A 27 14.454 3.951 -1.168 1.00 0.00 C ATOM 500 CG GLN A 27 15.536 2.961 -1.607 1.00 0.00 C ATOM 501 CD GLN A 27 16.635 2.843 -0.549 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.811 2.724 -0.848 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.186 2.883 0.703 1.00 0.00 N ATOM 0 H GLN A 27 12.861 6.459 -2.156 1.00 0.00 H new ATOM 0 HA GLN A 27 14.505 5.161 -2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.900 4.734 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.718 3.439 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.089 1.983 -1.782 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.970 3.287 -2.552 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.187 2.984 0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 27 16.841 2.812 1.482 1.00 0.00 H new ATOM 512 N ARG A 28 12.034 3.772 -3.854 1.00 0.00 N ATOM 513 CA ARG A 28 11.396 2.838 -4.765 1.00 0.00 C ATOM 514 C ARG A 28 10.076 3.418 -5.280 1.00 0.00 C ATOM 515 O ARG A 28 9.992 3.856 -6.427 1.00 0.00 O ATOM 516 CB ARG A 28 11.122 1.498 -4.080 1.00 0.00 C ATOM 517 CG ARG A 28 9.780 0.915 -4.529 1.00 0.00 C ATOM 518 CD ARG A 28 9.811 -0.614 -4.506 1.00 0.00 C ATOM 519 NE ARG A 28 8.643 -1.155 -5.236 1.00 0.00 N ATOM 520 CZ ARG A 28 8.391 -2.472 -5.390 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.224 -3.396 -4.865 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.317 -2.844 -6.062 1.00 0.00 N ATOM 0 H ARG A 28 11.503 4.624 -3.675 1.00 0.00 H new ATOM 0 HA ARG A 28 12.077 2.673 -5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.923 0.796 -4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.120 1.632 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.986 1.276 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.547 1.262 -5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.734 -0.974 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.804 -0.971 -3.476 1.00 0.00 H new ATOM 0 HE ARG A 28 7.988 -0.491 -5.649 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.052 -3.101 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.026 -4.389 -4.986 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.692 -2.140 -6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.112 -3.835 -6.188 1.00 0.00 H new ATOM 535 N MET A 29 9.079 3.401 -4.409 1.00 0.00 N ATOM 536 CA MET A 29 7.768 3.920 -4.760 1.00 0.00 C ATOM 537 C MET A 29 7.886 5.257 -5.496 1.00 0.00 C ATOM 538 O MET A 29 6.914 5.739 -6.074 1.00 0.00 O ATOM 539 CB MET A 29 6.936 4.109 -3.491 1.00 0.00 C ATOM 540 CG MET A 29 7.370 3.127 -2.399 1.00 0.00 C ATOM 541 SD MET A 29 6.058 2.921 -1.207 1.00 0.00 S ATOM 542 CE MET A 29 6.281 1.198 -0.795 1.00 0.00 C ATOM 0 H MET A 29 9.152 3.036 -3.460 1.00 0.00 H new ATOM 0 HA MET A 29 7.281 3.204 -5.421 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.045 5.132 -3.130 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.880 3.962 -3.719 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.623 2.164 -2.844 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.268 3.495 -1.903 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.537 0.901 -0.056 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.163 0.591 -1.693 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.280 1.048 -0.385 1.00 0.00 H new ATOM 552 N HIS A 30 9.087 5.815 -5.452 1.00 0.00 N ATOM 553 CA HIS A 30 9.345 7.087 -6.106 1.00 0.00 C ATOM 554 C HIS A 30 9.264 6.907 -7.624 1.00 0.00 C ATOM 555 O HIS A 30 8.917 7.841 -8.345 1.00 0.00 O ATOM 556 CB HIS A 30 10.683 7.671 -5.649 1.00 0.00 C ATOM 557 CG HIS A 30 11.883 7.088 -6.356 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.372 5.822 -6.081 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.684 7.608 -7.328 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.422 5.602 -6.859 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.614 6.710 -7.631 1.00 0.00 N ATOM 0 H HIS A 30 9.892 5.410 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 30 8.582 7.811 -5.818 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.670 8.749 -5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.791 7.508 -4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.580 8.585 -7.776 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.021 4.703 -6.878 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.351 6.829 -8.326 1.00 0.00 H new ATOM 569 N LEU A 31 9.592 5.701 -8.063 1.00 0.00 N ATOM 570 CA LEU A 31 9.560 5.387 -9.481 1.00 0.00 C ATOM 571 C LEU A 31 8.232 4.707 -9.820 1.00 0.00 C ATOM 572 O LEU A 31 7.253 5.376 -10.147 1.00 0.00 O ATOM 573 CB LEU A 31 10.789 4.567 -9.876 1.00 0.00 C ATOM 574 CG LEU A 31 10.694 3.809 -11.202 1.00 0.00 C ATOM 575 CD1 LEU A 31 10.192 4.723 -12.321 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.028 3.150 -11.555 1.00 0.00 C ATOM 0 H LEU A 31 9.881 4.930 -7.462 1.00 0.00 H new ATOM 0 HA LEU A 31 9.611 6.300 -10.074 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.647 5.237 -9.924 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.991 3.847 -9.083 1.00 0.00 H new ATOM 0 HG LEU A 31 9.962 3.010 -11.086 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.134 4.160 -13.252 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.203 5.103 -12.064 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.881 5.559 -12.445 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.932 2.618 -12.502 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.799 3.915 -11.645 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.305 2.446 -10.770 1.00 0.00 H new ATOM 588 N ARG A 32 8.242 3.385 -9.729 1.00 0.00 N ATOM 589 CA ARG A 32 7.050 2.606 -10.022 1.00 0.00 C ATOM 590 C ARG A 32 7.339 1.112 -9.854 1.00 0.00 C ATOM 591 O ARG A 32 6.441 0.337 -9.527 1.00 0.00 O ATOM 592 CB ARG A 32 6.557 2.867 -11.446 1.00 0.00 C ATOM 593 CG ARG A 32 5.216 2.174 -11.699 1.00 0.00 C ATOM 594 CD ARG A 32 4.058 3.169 -11.594 1.00 0.00 C ATOM 595 NE ARG A 32 3.170 3.038 -12.771 1.00 0.00 N ATOM 596 CZ ARG A 32 1.877 3.425 -12.790 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.310 3.973 -11.695 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.177 3.260 -13.897 1.00 0.00 N ATOM 0 H ARG A 32 9.056 2.834 -9.457 1.00 0.00 H new ATOM 0 HA ARG A 32 6.273 2.911 -9.321 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.452 3.940 -11.607 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.296 2.508 -12.162 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.219 1.717 -12.689 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.076 1.370 -10.977 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.493 2.987 -10.680 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.446 4.186 -11.532 1.00 0.00 H new ATOM 0 HE ARG A 32 3.559 2.630 -13.621 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.859 4.098 -10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.332 4.263 -11.718 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.614 2.846 -14.720 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.199 3.547 -13.929 1.00 0.00 H new ATOM 611 N GLN A 33 8.592 0.754 -10.086 1.00 0.00 N ATOM 612 CA GLN A 33 9.009 -0.632 -9.966 1.00 0.00 C ATOM 613 C GLN A 33 8.117 -1.532 -10.824 1.00 0.00 C ATOM 614 O GLN A 33 8.339 -2.739 -10.901 1.00 0.00 O ATOM 615 CB GLN A 33 8.998 -1.082 -8.504 1.00 0.00 C ATOM 616 CG GLN A 33 10.413 -1.096 -7.922 1.00 0.00 C ATOM 617 CD GLN A 33 10.764 0.258 -7.302 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.620 0.371 -6.440 1.00 0.00 O ATOM 619 NE2 GLN A 33 10.057 1.275 -7.786 1.00 0.00 N ATOM 0 H GLN A 33 9.333 1.400 -10.357 1.00 0.00 H new ATOM 0 HA GLN A 33 10.033 -0.716 -10.331 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.367 -0.413 -7.919 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.561 -2.078 -8.430 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.492 -1.877 -7.166 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.130 -1.338 -8.706 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.355 1.111 -8.508 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.217 2.220 -7.436 1.00 0.00 H new ATOM 628 N TYR A 34 7.127 -0.909 -11.446 1.00 0.00 N ATOM 629 CA TYR A 34 6.201 -1.638 -12.296 1.00 0.00 C ATOM 630 C TYR A 34 6.403 -3.148 -12.157 1.00 0.00 C ATOM 631 O TYR A 34 6.831 -3.810 -13.101 1.00 0.00 O ATOM 632 CB TYR A 34 6.527 -1.221 -13.731 1.00 0.00 C ATOM 633 CG TYR A 34 8.004 -1.369 -14.101 1.00 0.00 C ATOM 634 CD1 TYR A 34 8.934 -0.483 -13.597 1.00 0.00 C ATOM 635 CD2 TYR A 34 8.406 -2.389 -14.939 1.00 0.00 C ATOM 636 CE1 TYR A 34 10.324 -0.622 -13.945 1.00 0.00 C ATOM 637 CE2 TYR A 34 9.797 -2.528 -15.288 1.00 0.00 C ATOM 638 CZ TYR A 34 10.687 -1.637 -14.774 1.00 0.00 C ATOM 639 OH TYR A 34 12.000 -1.769 -15.103 1.00 0.00 O ATOM 0 H TYR A 34 6.946 0.093 -11.378 1.00 0.00 H new ATOM 0 HA TYR A 34 5.170 -1.415 -12.021 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.929 -1.820 -14.418 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.230 -0.182 -13.873 1.00 0.00 H new ATOM 0 HD1 TYR A 34 8.619 0.315 -12.941 1.00 0.00 H new ATOM 0 HD2 TYR A 34 7.678 -3.083 -15.333 1.00 0.00 H new ATOM 0 HE1 TYR A 34 11.062 0.064 -13.556 1.00 0.00 H new ATOM 0 HE2 TYR A 34 10.126 -3.322 -15.943 1.00 0.00 H new ATOM 0 HH TYR A 34 12.112 -2.538 -15.701 1.00 0.00 H new ATOM 649 N GLU A 35 6.085 -3.649 -10.973 1.00 0.00 N ATOM 650 CA GLU A 35 6.225 -5.069 -10.698 1.00 0.00 C ATOM 651 C GLU A 35 5.386 -5.886 -11.683 1.00 0.00 C ATOM 652 O GLU A 35 5.025 -5.395 -12.751 1.00 0.00 O ATOM 653 CB GLU A 35 5.840 -5.389 -9.252 1.00 0.00 C ATOM 654 CG GLU A 35 6.784 -6.433 -8.652 1.00 0.00 C ATOM 655 CD GLU A 35 6.148 -7.113 -7.437 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.948 -6.933 -7.184 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.948 -7.851 -6.745 1.00 0.00 O ATOM 0 H GLU A 35 5.730 -3.097 -10.192 1.00 0.00 H new ATOM 0 HA GLU A 35 7.272 -5.343 -10.829 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.871 -4.479 -8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.815 -5.758 -9.218 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.030 -7.182 -9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.720 -5.957 -8.359 1.00 0.00 H new ATOM 665 N LEU A 36 5.101 -7.118 -11.288 1.00 0.00 N ATOM 666 CA LEU A 36 4.311 -8.007 -12.122 1.00 0.00 C ATOM 667 C LEU A 36 3.226 -7.199 -12.837 1.00 0.00 C ATOM 668 O LEU A 36 2.863 -7.508 -13.971 1.00 0.00 O ATOM 669 CB LEU A 36 3.766 -9.174 -11.297 1.00 0.00 C ATOM 670 CG LEU A 36 2.711 -8.817 -10.247 1.00 0.00 C ATOM 671 CD1 LEU A 36 1.421 -9.607 -10.476 1.00 0.00 C ATOM 672 CD2 LEU A 36 3.258 -9.010 -8.831 1.00 0.00 C ATOM 0 H LEU A 36 5.403 -7.521 -10.401 1.00 0.00 H new ATOM 0 HA LEU A 36 4.934 -8.458 -12.894 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.337 -9.907 -11.980 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.602 -9.659 -10.793 1.00 0.00 H new ATOM 0 HG LEU A 36 2.465 -7.761 -10.355 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.688 -9.335 -9.717 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.023 -9.375 -11.464 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.632 -10.674 -10.411 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.488 -8.749 -8.105 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.550 -10.051 -8.692 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.126 -8.367 -8.686 1.00 0.00 H new ATOM 684 N LEU A 37 2.739 -6.180 -12.144 1.00 0.00 N ATOM 685 CA LEU A 37 1.703 -5.326 -12.698 1.00 0.00 C ATOM 686 C LEU A 37 1.970 -5.109 -14.189 1.00 0.00 C ATOM 687 O LEU A 37 1.198 -4.436 -14.870 1.00 0.00 O ATOM 688 CB LEU A 37 1.595 -4.026 -11.898 1.00 0.00 C ATOM 689 CG LEU A 37 0.310 -3.844 -11.086 1.00 0.00 C ATOM 690 CD1 LEU A 37 0.512 -2.827 -9.960 1.00 0.00 C ATOM 691 CD2 LEU A 37 -0.862 -3.467 -11.994 1.00 0.00 C ATOM 0 H LEU A 37 3.043 -5.927 -11.204 1.00 0.00 H new ATOM 0 HA LEU A 37 0.728 -5.807 -12.614 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.443 -3.971 -11.216 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.686 -3.188 -12.589 1.00 0.00 H new ATOM 0 HG LEU A 37 0.063 -4.797 -10.619 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.416 -2.716 -9.399 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.301 -3.175 -9.293 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.795 -1.864 -10.386 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.763 -3.344 -11.393 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.638 -2.532 -12.508 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.021 -4.256 -12.729 1.00 0.00 H new