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= -0.128 K(o=-0.13,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -4.56 K(o=-4.6,f=-11!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -21! C(o=-21!,f=-23!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.43! C(o=-4.3!,f=-2.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.635 2.446 -3.361 1.00 0.00 N ATOM 326 CA ARG A 17 23.818 3.393 -4.100 1.00 0.00 C ATOM 327 C ARG A 17 22.439 3.523 -3.453 1.00 0.00 C ATOM 328 O ARG A 17 21.473 3.908 -4.111 1.00 0.00 O ATOM 329 CB ARG A 17 23.651 2.956 -5.557 1.00 0.00 C ATOM 330 CG ARG A 17 24.966 2.416 -6.122 1.00 0.00 C ATOM 331 CD ARG A 17 25.346 3.141 -7.415 1.00 0.00 C ATOM 332 NE ARG A 17 26.298 2.320 -8.194 1.00 0.00 N ATOM 333 CZ ARG A 17 26.899 2.731 -9.332 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.650 3.960 -9.831 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.734 1.914 -9.946 1.00 0.00 N ATOM 0 HA ARG A 17 24.326 4.357 -4.077 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.880 2.188 -5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.313 3.801 -6.157 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.760 2.538 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.872 1.347 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.453 3.337 -8.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.793 4.108 -7.182 1.00 0.00 H new ATOM 0 HE ARG A 17 26.515 1.384 -7.850 1.00 0.00 H new ATOM 0 HH11 ARG A 17 26.004 4.585 -9.348 1.00 0.00 H new ATOM 0 HH12 ARG A 17 27.107 4.264 -10.691 1.00 0.00 H new ATOM 0 HH21 ARG A 17 27.917 0.988 -9.560 1.00 0.00 H new ATOM 0 HH22 ARG A 17 28.196 2.209 -10.806 1.00 0.00 H new ATOM 348 N VAL A 18 22.389 3.196 -2.170 1.00 0.00 N ATOM 349 CA VAL A 18 21.143 3.271 -1.426 1.00 0.00 C ATOM 350 C VAL A 18 20.818 4.737 -1.131 1.00 0.00 C ATOM 351 O VAL A 18 19.743 5.221 -1.483 1.00 0.00 O ATOM 352 CB VAL A 18 21.236 2.414 -0.162 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.267 2.913 0.912 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.989 0.938 -0.481 1.00 0.00 C ATOM 0 H VAL A 18 23.192 2.878 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 18 20.321 2.868 -2.017 1.00 0.00 H new ATOM 0 HB VAL A 18 22.248 2.507 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.354 2.286 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.510 3.944 1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.247 2.865 0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.061 0.351 0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.994 0.820 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.736 0.590 -1.195 1.00 0.00 H new ATOM 364 N PHE A 19 21.767 5.402 -0.488 1.00 0.00 N ATOM 365 CA PHE A 19 21.594 6.803 -0.142 1.00 0.00 C ATOM 366 C PHE A 19 21.203 7.627 -1.370 1.00 0.00 C ATOM 367 O PHE A 19 20.675 8.730 -1.240 1.00 0.00 O ATOM 368 CB PHE A 19 22.941 7.303 0.385 1.00 0.00 C ATOM 369 CG PHE A 19 23.584 6.381 1.425 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.811 5.516 2.135 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.925 6.427 1.636 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.407 4.661 3.100 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.522 5.572 2.601 1.00 0.00 C ATOM 374 CZ PHE A 19 24.750 4.707 3.313 1.00 0.00 C ATOM 0 H PHE A 19 22.657 4.997 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 19 20.802 6.908 0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.627 7.421 -0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.803 8.290 0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.745 5.479 1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.537 7.113 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.794 3.974 3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.588 5.609 2.769 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.203 4.057 4.047 1.00 0.00 H new ATOM 384 N ASN A 20 21.477 7.060 -2.535 1.00 0.00 N ATOM 385 CA ASN A 20 21.161 7.728 -3.786 1.00 0.00 C ATOM 386 C ASN A 20 19.654 7.644 -4.037 1.00 0.00 C ATOM 387 O ASN A 20 18.991 8.668 -4.201 1.00 0.00 O ATOM 388 CB ASN A 20 21.874 7.061 -4.963 1.00 0.00 C ATOM 389 CG ASN A 20 22.152 8.069 -6.079 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.761 9.223 -6.021 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.850 7.571 -7.097 1.00 0.00 N ATOM 0 H ASN A 20 21.915 6.145 -2.639 1.00 0.00 H new ATOM 0 HA ASN A 20 21.489 8.764 -3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.812 6.622 -4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.262 6.246 -5.349 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.088 8.165 -7.891 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.147 6.595 -7.083 1.00 0.00 H new ATOM 398 N ASP A 21 19.158 6.417 -4.059 1.00 0.00 N ATOM 399 CA ASP A 21 17.741 6.185 -4.286 1.00 0.00 C ATOM 400 C ASP A 21 16.931 6.901 -3.204 1.00 0.00 C ATOM 401 O ASP A 21 15.831 7.385 -3.464 1.00 0.00 O ATOM 402 CB ASP A 21 17.408 4.694 -4.217 1.00 0.00 C ATOM 403 CG ASP A 21 17.912 3.863 -5.399 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.172 3.048 -5.969 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.139 4.082 -5.735 1.00 0.00 O ATOM 0 H ASP A 21 19.712 5.571 -3.923 1.00 0.00 H new ATOM 0 HA ASP A 21 17.493 6.564 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.830 4.285 -3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.326 4.582 -4.148 1.00 0.00 H new ATOM 411 N ALA A 22 17.508 6.947 -2.011 1.00 0.00 N ATOM 412 CA ALA A 22 16.854 7.597 -0.888 1.00 0.00 C ATOM 413 C ALA A 22 16.597 9.065 -1.232 1.00 0.00 C ATOM 414 O ALA A 22 15.805 9.733 -0.569 1.00 0.00 O ATOM 415 CB ALA A 22 17.713 7.433 0.367 1.00 0.00 C ATOM 0 H ALA A 22 18.421 6.545 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 22 15.889 7.133 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.223 7.920 1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.840 6.373 0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.689 7.889 0.202 1.00 0.00 H new ATOM 421 N ARG A 23 17.282 9.526 -2.268 1.00 0.00 N ATOM 422 CA ARG A 23 17.139 10.903 -2.708 1.00 0.00 C ATOM 423 C ARG A 23 16.078 11.002 -3.807 1.00 0.00 C ATOM 424 O ARG A 23 16.296 11.652 -4.828 1.00 0.00 O ATOM 425 CB ARG A 23 18.464 11.454 -3.238 1.00 0.00 C ATOM 426 CG ARG A 23 18.624 12.934 -2.886 1.00 0.00 C ATOM 427 CD ARG A 23 17.587 13.786 -3.619 1.00 0.00 C ATOM 428 NE ARG A 23 17.832 15.221 -3.353 1.00 0.00 N ATOM 429 CZ ARG A 23 17.408 15.870 -2.247 1.00 0.00 C ATOM 430 NH1 ARG A 23 16.714 15.213 -1.293 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.684 17.153 -2.112 1.00 0.00 N ATOM 0 H ARG A 23 17.938 8.970 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 23 16.832 11.495 -1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.293 10.885 -2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.508 11.327 -4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.516 13.069 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.627 13.268 -3.150 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.637 13.593 -4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.584 13.513 -3.292 1.00 0.00 H new ATOM 0 HE ARG A 23 18.354 15.754 -4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.507 14.221 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.397 15.709 -0.460 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.210 17.640 -2.837 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.371 17.658 -1.283 1.00 0.00 H new ATOM 444 N ASP A 24 14.953 10.347 -3.559 1.00 0.00 N ATOM 445 CA ASP A 24 13.858 10.352 -4.514 1.00 0.00 C ATOM 446 C ASP A 24 12.556 10.696 -3.788 1.00 0.00 C ATOM 447 O ASP A 24 12.104 11.839 -3.824 1.00 0.00 O ATOM 448 CB ASP A 24 13.689 8.978 -5.165 1.00 0.00 C ATOM 449 CG ASP A 24 14.368 8.819 -6.526 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.065 9.728 -7.003 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.156 7.690 -7.113 1.00 0.00 O ATOM 0 H ASP A 24 14.776 9.809 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 24 14.085 11.090 -5.284 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.085 8.221 -4.488 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.624 8.776 -5.281 1.00 0.00 H new ATOM 457 N ILE A 25 11.990 9.685 -3.146 1.00 0.00 N ATOM 458 CA ILE A 25 10.748 9.865 -2.413 1.00 0.00 C ATOM 459 C ILE A 25 10.632 8.783 -1.339 1.00 0.00 C ATOM 460 O ILE A 25 10.524 9.089 -0.152 1.00 0.00 O ATOM 461 CB ILE A 25 9.558 9.907 -3.375 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.625 11.140 -4.278 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.234 9.824 -2.613 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.428 10.848 -5.547 1.00 0.00 C ATOM 0 H ILE A 25 12.368 8.738 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 25 10.746 10.826 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 25 9.611 9.032 -4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.616 11.454 -4.546 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.083 11.967 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.405 9.856 -3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.196 8.891 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.157 10.666 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.460 11.741 -6.171 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.443 10.558 -5.276 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.954 10.037 -6.099 1.00 0.00 H new ATOM 476 N ILE A 26 10.659 7.538 -1.793 1.00 0.00 N ATOM 477 CA ILE A 26 10.560 6.408 -0.886 1.00 0.00 C ATOM 478 C ILE A 26 11.574 5.338 -1.296 1.00 0.00 C ATOM 479 O ILE A 26 11.320 4.145 -1.142 1.00 0.00 O ATOM 480 CB ILE A 26 9.119 5.897 -0.823 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.129 7.059 -0.725 1.00 0.00 C ATOM 482 CG2 ILE A 26 8.941 4.895 0.320 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.365 7.876 0.547 1.00 0.00 C ATOM 0 H ILE A 26 10.748 7.288 -2.778 1.00 0.00 H new ATOM 0 HA ILE A 26 10.812 6.713 0.130 1.00 0.00 H new ATOM 0 HB ILE A 26 8.904 5.368 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.231 7.703 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.109 6.674 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.908 4.548 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.606 4.045 0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.182 5.377 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.648 8.696 0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.238 7.235 1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.377 8.280 0.537 1.00 0.00 H new ATOM 495 N GLN A 27 12.703 5.805 -1.810 1.00 0.00 N ATOM 496 CA GLN A 27 13.756 4.903 -2.244 1.00 0.00 C ATOM 497 C GLN A 27 13.156 3.689 -2.955 1.00 0.00 C ATOM 498 O GLN A 27 13.758 2.615 -2.973 1.00 0.00 O ATOM 499 CB GLN A 27 14.629 4.473 -1.064 1.00 0.00 C ATOM 500 CG GLN A 27 15.652 3.419 -1.494 1.00 0.00 C ATOM 501 CD GLN A 27 16.985 3.622 -0.772 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.054 3.382 -1.309 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.863 4.079 0.471 1.00 0.00 N ATOM 0 H GLN A 27 12.911 6.796 -1.935 1.00 0.00 H new ATOM 0 HA GLN A 27 14.394 5.433 -2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.146 5.341 -0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.000 4.072 -0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.266 2.423 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.806 3.475 -2.572 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.937 4.259 0.860 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.695 4.249 1.036 1.00 0.00 H new ATOM 512 N ARG A 28 11.978 3.898 -3.524 1.00 0.00 N ATOM 513 CA ARG A 28 11.290 2.834 -4.234 1.00 0.00 C ATOM 514 C ARG A 28 10.001 3.363 -4.865 1.00 0.00 C ATOM 515 O ARG A 28 9.954 3.619 -6.068 1.00 0.00 O ATOM 516 CB ARG A 28 10.951 1.674 -3.295 1.00 0.00 C ATOM 517 CG ARG A 28 9.638 1.004 -3.703 1.00 0.00 C ATOM 518 CD ARG A 28 9.647 -0.483 -3.344 1.00 0.00 C ATOM 519 NE ARG A 28 8.442 -1.144 -3.894 1.00 0.00 N ATOM 520 CZ ARG A 28 8.319 -2.479 -4.059 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.328 -3.307 -3.718 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.196 -2.961 -4.560 1.00 0.00 N ATOM 0 H ARG A 28 11.482 4.789 -3.508 1.00 0.00 H new ATOM 0 HA ARG A 28 11.958 2.471 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.758 0.941 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.874 2.041 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.804 1.497 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.483 1.122 -4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.545 -0.956 -3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.676 -0.604 -2.261 1.00 0.00 H new ATOM 0 HE ARG A 28 7.655 -0.554 -4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.192 -2.926 -3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.227 -4.314 -3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.438 -2.328 -4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.086 -3.967 -4.691 1.00 0.00 H new ATOM 535 N MET A 29 8.987 3.513 -4.026 1.00 0.00 N ATOM 536 CA MET A 29 7.701 4.007 -4.486 1.00 0.00 C ATOM 537 C MET A 29 7.876 5.199 -5.429 1.00 0.00 C ATOM 538 O MET A 29 6.938 5.596 -6.117 1.00 0.00 O ATOM 539 CB MET A 29 6.854 4.428 -3.283 1.00 0.00 C ATOM 540 CG MET A 29 7.182 3.573 -2.057 1.00 0.00 C ATOM 541 SD MET A 29 5.794 3.559 -0.934 1.00 0.00 S ATOM 542 CE MET A 29 5.662 1.805 -0.627 1.00 0.00 C ATOM 0 H MET A 29 9.030 3.301 -3.029 1.00 0.00 H new ATOM 0 HA MET A 29 7.201 3.207 -5.031 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.034 5.479 -3.057 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.796 4.331 -3.526 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.421 2.555 -2.366 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.064 3.968 -1.553 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.837 1.617 0.061 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.477 1.284 -1.566 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.591 1.442 -0.188 1.00 0.00 H new ATOM 552 N HIS A 30 9.088 5.737 -5.430 1.00 0.00 N ATOM 553 CA HIS A 30 9.399 6.877 -6.276 1.00 0.00 C ATOM 554 C HIS A 30 9.358 6.451 -7.744 1.00 0.00 C ATOM 555 O HIS A 30 9.030 7.254 -8.618 1.00 0.00 O ATOM 556 CB HIS A 30 10.738 7.500 -5.876 1.00 0.00 C ATOM 557 CG HIS A 30 11.857 6.498 -5.710 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.136 5.523 -6.652 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.761 6.333 -4.703 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.164 4.808 -6.220 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.550 5.310 -5.012 1.00 0.00 N ATOM 0 H HIS A 30 9.865 5.405 -4.859 1.00 0.00 H new ATOM 0 HA HIS A 30 8.647 7.654 -6.138 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.027 8.230 -6.632 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.609 8.044 -4.940 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.825 6.932 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.617 3.973 -6.734 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.318 4.958 -4.440 1.00 0.00 H new ATOM 569 N LEU A 31 9.695 5.190 -7.972 1.00 0.00 N ATOM 570 CA LEU A 31 9.701 4.649 -9.320 1.00 0.00 C ATOM 571 C LEU A 31 8.262 4.370 -9.759 1.00 0.00 C ATOM 572 O LEU A 31 7.316 4.886 -9.165 1.00 0.00 O ATOM 573 CB LEU A 31 10.616 3.426 -9.402 1.00 0.00 C ATOM 574 CG LEU A 31 11.857 3.575 -10.286 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.632 2.259 -10.368 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.483 4.107 -11.671 1.00 0.00 C ATOM 0 H LEU A 31 9.966 4.527 -7.245 1.00 0.00 H new ATOM 0 HA LEU A 31 10.114 5.375 -10.020 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.941 3.172 -8.393 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.031 2.583 -9.770 1.00 0.00 H new ATOM 0 HG LEU A 31 12.518 4.310 -9.826 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.509 2.392 -11.002 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.949 1.960 -9.369 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.992 1.485 -10.792 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.383 4.204 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.792 3.415 -12.152 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.007 5.082 -11.570 1.00 0.00 H new ATOM 588 N ARG A 32 8.140 3.555 -10.796 1.00 0.00 N ATOM 589 CA ARG A 32 6.833 3.200 -11.322 1.00 0.00 C ATOM 590 C ARG A 32 6.978 2.243 -12.507 1.00 0.00 C ATOM 591 O ARG A 32 6.066 2.119 -13.323 1.00 0.00 O ATOM 592 CB ARG A 32 6.065 4.446 -11.770 1.00 0.00 C ATOM 593 CG ARG A 32 4.598 4.113 -12.050 1.00 0.00 C ATOM 594 CD ARG A 32 3.690 4.672 -10.953 1.00 0.00 C ATOM 595 NE ARG A 32 2.591 5.458 -11.556 1.00 0.00 N ATOM 596 CZ ARG A 32 1.416 5.712 -10.941 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.178 5.242 -9.698 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.505 6.426 -11.575 1.00 0.00 N ATOM 0 H ARG A 32 8.926 3.130 -11.287 1.00 0.00 H new ATOM 0 HA ARG A 32 6.275 2.710 -10.524 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.127 5.213 -10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.526 4.859 -12.667 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.305 4.527 -13.015 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.473 3.032 -12.115 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.280 3.856 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.269 5.301 -10.276 1.00 0.00 H new ATOM 0 HE ARG A 32 2.730 5.831 -12.495 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.888 4.691 -9.217 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.288 5.438 -9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.694 6.776 -12.514 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.388 6.628 -11.126 1.00 0.00 H new ATOM 611 N GLN A 33 8.131 1.594 -12.564 1.00 0.00 N ATOM 612 CA GLN A 33 8.407 0.653 -13.636 1.00 0.00 C ATOM 613 C GLN A 33 7.346 -0.449 -13.661 1.00 0.00 C ATOM 614 O GLN A 33 7.256 -1.208 -14.625 1.00 0.00 O ATOM 615 CB GLN A 33 9.810 0.059 -13.496 1.00 0.00 C ATOM 616 CG GLN A 33 9.836 -1.044 -12.436 1.00 0.00 C ATOM 617 CD GLN A 33 10.185 -0.474 -11.060 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.174 0.146 -10.459 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 11.299 -0.589 -10.576 1.00 0.00 N flip ATOM 0 H GLN A 33 8.885 1.701 -11.885 1.00 0.00 H new ATOM 0 HA GLN A 33 8.368 1.190 -14.584 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.135 -0.345 -14.455 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.516 0.844 -13.226 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.864 -1.536 -12.394 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.566 -1.804 -12.715 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.031 -1.078 -11.091 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.498 -0.196 -9.656 1.00 0.00 H new ATOM 628 N TYR A 34 6.568 -0.502 -12.589 1.00 0.00 N ATOM 629 CA TYR A 34 5.516 -1.498 -12.476 1.00 0.00 C ATOM 630 C TYR A 34 4.206 -0.983 -13.077 1.00 0.00 C ATOM 631 O TYR A 34 3.124 -1.349 -12.620 1.00 0.00 O ATOM 632 CB TYR A 34 5.318 -1.734 -10.978 1.00 0.00 C ATOM 633 CG TYR A 34 4.350 -0.753 -10.315 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.784 0.505 -9.950 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.041 -1.126 -10.084 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.872 1.428 -9.326 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.129 -0.201 -9.460 1.00 0.00 C ATOM 638 CZ TYR A 34 2.590 1.029 -9.112 1.00 0.00 C ATOM 639 OH TYR A 34 1.729 1.902 -8.523 1.00 0.00 O ATOM 0 H TYR A 34 6.645 0.129 -11.791 1.00 0.00 H new ATOM 0 HA TYR A 34 5.790 -2.408 -13.010 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.951 -2.749 -10.826 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.285 -1.667 -10.479 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.808 0.797 -10.132 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.701 -2.110 -10.371 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.199 2.415 -9.034 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.102 -0.479 -9.273 1.00 0.00 H new ATOM 0 HH TYR A 34 0.848 1.483 -8.434 1.00 0.00 H new ATOM 649 N GLU A 35 4.347 -0.142 -14.090 1.00 0.00 N ATOM 650 CA GLU A 35 3.189 0.427 -14.758 1.00 0.00 C ATOM 651 C GLU A 35 2.293 -0.686 -15.306 1.00 0.00 C ATOM 652 O GLU A 35 2.360 -1.825 -14.848 1.00 0.00 O ATOM 653 CB GLU A 35 3.613 1.387 -15.871 1.00 0.00 C ATOM 654 CG GLU A 35 2.709 2.620 -15.904 1.00 0.00 C ATOM 655 CD GLU A 35 2.824 3.348 -17.246 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.322 2.770 -18.224 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.374 4.557 -17.251 1.00 0.00 O ATOM 0 H GLU A 35 5.246 0.160 -14.465 1.00 0.00 H new ATOM 0 HA GLU A 35 2.619 1.001 -14.027 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.647 1.694 -15.717 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.572 0.876 -16.833 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.674 2.321 -15.736 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.981 3.297 -15.094 1.00 0.00 H new ATOM 665 N LEU A 36 1.473 -0.315 -16.280 1.00 0.00 N ATOM 666 CA LEU A 36 0.565 -1.268 -16.895 1.00 0.00 C ATOM 667 C LEU A 36 1.302 -2.588 -17.135 1.00 0.00 C ATOM 668 O LEU A 36 0.683 -3.650 -17.171 1.00 0.00 O ATOM 669 CB LEU A 36 -0.058 -0.674 -18.159 1.00 0.00 C ATOM 670 CG LEU A 36 0.884 -0.495 -19.352 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.036 0.450 -19.004 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.386 -1.848 -19.861 1.00 0.00 C ATOM 0 H LEU A 36 1.419 0.631 -16.657 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.269 -1.485 -16.227 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.885 -1.314 -18.467 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.483 0.298 -17.908 1.00 0.00 H new ATOM 0 HG LEU A 36 0.323 -0.033 -20.164 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.690 0.560 -19.869 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.636 1.425 -18.726 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.604 0.039 -18.169 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.053 -1.693 -20.709 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.925 -2.359 -19.064 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.538 -2.457 -20.174 1.00 0.00 H new ATOM 684 N LEU A 37 2.612 -2.476 -17.294 1.00 0.00 N ATOM 685 CA LEU A 37 3.440 -3.647 -17.528 1.00 0.00 C ATOM 686 C LEU A 37 2.919 -4.812 -16.686 1.00 0.00 C ATOM 687 O LEU A 37 3.652 -5.761 -16.410 1.00 0.00 O ATOM 688 CB LEU A 37 4.914 -3.320 -17.281 1.00 0.00 C ATOM 689 CG LEU A 37 5.810 -3.281 -18.521 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.197 -2.734 -18.178 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.885 -4.657 -19.186 1.00 0.00 C ATOM 0 H LEU A 37 3.121 -1.592 -17.265 1.00 0.00 H new ATOM 0 HA LEU A 37 3.377 -3.955 -18.572 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.972 -2.351 -16.784 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.318 -4.058 -16.588 1.00 0.00 H new ATOM 0 HG LEU A 37 5.364 -2.598 -19.244 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.814 -2.717 -19.077 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.102 -1.722 -17.784 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.665 -3.373 -17.429 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.528 -4.602 -20.065 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.295 -5.380 -18.481 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.885 -4.971 -19.487 1.00 0.00 H new