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= -0.546 K(o=-0.55,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= -1.21 K(o=-1.2,f=-2.7!) USER MOD Single : A 29 MET CE :methyl -163:sc= 0 (180deg=-0.231) USER MOD Single : A 30 HIS : no HD1:sc= -17.7! C(o=-18!,f=-23!) USER MOD Single : A 33 GLN : amide:sc= -9.02! C(o=-9!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 23.755 3.033 -5.339 1.00 0.00 N ATOM 326 CA ARG A 17 23.221 4.383 -5.280 1.00 0.00 C ATOM 327 C ARG A 17 22.252 4.519 -4.103 1.00 0.00 C ATOM 328 O ARG A 17 21.283 5.274 -4.176 1.00 0.00 O ATOM 329 CB ARG A 17 22.494 4.745 -6.576 1.00 0.00 C ATOM 330 CG ARG A 17 23.164 4.087 -7.783 1.00 0.00 C ATOM 331 CD ARG A 17 23.173 5.031 -8.987 1.00 0.00 C ATOM 332 NE ARG A 17 23.449 4.269 -10.226 1.00 0.00 N ATOM 333 CZ ARG A 17 23.724 4.837 -11.419 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.762 6.181 -11.545 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.956 4.059 -12.460 1.00 0.00 N ATOM 0 HA ARG A 17 24.060 5.066 -5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 17 21.453 4.426 -6.515 1.00 0.00 H new ATOM 0 HB3 ARG A 17 22.489 5.827 -6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.186 3.807 -7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.637 3.168 -8.040 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.212 5.538 -9.069 1.00 0.00 H new ATOM 0 HD3 ARG A 17 23.930 5.803 -8.849 1.00 0.00 H new ATOM 0 HE ARG A 17 23.430 3.250 -10.175 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.582 6.774 -10.735 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.971 6.603 -12.450 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.926 3.045 -12.356 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.165 4.472 -13.369 1.00 0.00 H new ATOM 348 N VAL A 18 22.545 3.776 -3.046 1.00 0.00 N ATOM 349 CA VAL A 18 21.713 3.804 -1.856 1.00 0.00 C ATOM 350 C VAL A 18 21.308 5.249 -1.556 1.00 0.00 C ATOM 351 O VAL A 18 20.149 5.621 -1.728 1.00 0.00 O ATOM 352 CB VAL A 18 22.441 3.133 -0.691 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.101 1.643 -0.617 1.00 0.00 C ATOM 354 CG2 VAL A 18 23.953 3.346 -0.794 1.00 0.00 C ATOM 0 H VAL A 18 23.348 3.150 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 18 20.797 3.236 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 18 22.099 3.601 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.632 1.190 0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.027 1.521 -0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.401 1.155 -1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 18 24.447 2.859 0.047 1.00 0.00 H new ATOM 0 HG22 VAL A 18 24.318 2.918 -1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 18 24.172 4.414 -0.775 1.00 0.00 H new ATOM 364 N PHE A 19 22.288 6.024 -1.114 1.00 0.00 N ATOM 365 CA PHE A 19 22.048 7.420 -0.788 1.00 0.00 C ATOM 366 C PHE A 19 21.260 8.114 -1.899 1.00 0.00 C ATOM 367 O PHE A 19 20.638 9.151 -1.669 1.00 0.00 O ATOM 368 CB PHE A 19 23.418 8.089 -0.656 1.00 0.00 C ATOM 369 CG PHE A 19 24.400 7.328 0.237 1.00 0.00 C ATOM 370 CD1 PHE A 19 24.304 7.426 1.591 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.367 6.553 -0.321 1.00 0.00 C ATOM 372 CE1 PHE A 19 25.216 6.720 2.420 1.00 0.00 C ATOM 373 CE2 PHE A 19 26.278 5.846 0.508 1.00 0.00 C ATOM 374 CZ PHE A 19 26.183 5.945 1.861 1.00 0.00 C ATOM 0 H PHE A 19 23.249 5.712 -0.974 1.00 0.00 H new ATOM 0 HA PHE A 19 21.468 7.494 0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.855 8.197 -1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 19 23.283 9.094 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 19 23.535 8.040 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.443 6.475 -1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 19 25.141 6.799 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 19 27.046 5.230 0.064 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.876 5.408 2.492 1.00 0.00 H new ATOM 384 N ASN A 20 21.309 7.515 -3.080 1.00 0.00 N ATOM 385 CA ASN A 20 20.606 8.064 -4.227 1.00 0.00 C ATOM 386 C ASN A 20 19.138 7.634 -4.174 1.00 0.00 C ATOM 387 O ASN A 20 18.240 8.470 -4.257 1.00 0.00 O ATOM 388 CB ASN A 20 21.202 7.546 -5.537 1.00 0.00 C ATOM 389 CG ASN A 20 21.050 8.580 -6.656 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.451 9.630 -6.488 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.623 8.226 -7.801 1.00 0.00 N ATOM 0 H ASN A 20 21.825 6.655 -3.267 1.00 0.00 H new ATOM 0 HA ASN A 20 20.699 9.149 -4.192 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.257 7.313 -5.393 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.707 6.619 -5.824 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.577 8.848 -8.608 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.109 7.332 -7.873 1.00 0.00 H new ATOM 398 N ASP A 21 18.941 6.331 -4.036 1.00 0.00 N ATOM 399 CA ASP A 21 17.598 5.781 -3.970 1.00 0.00 C ATOM 400 C ASP A 21 16.804 6.513 -2.886 1.00 0.00 C ATOM 401 O ASP A 21 15.729 7.048 -3.154 1.00 0.00 O ATOM 402 CB ASP A 21 17.629 4.294 -3.611 1.00 0.00 C ATOM 403 CG ASP A 21 17.714 3.342 -4.805 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.638 2.521 -4.903 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.766 3.469 -5.672 1.00 0.00 O ATOM 0 H ASP A 21 19.689 5.641 -3.968 1.00 0.00 H new ATOM 0 HA ASP A 21 17.134 5.906 -4.948 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.483 4.111 -2.958 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.733 4.055 -3.038 1.00 0.00 H new ATOM 411 N ALA A 22 17.363 6.512 -1.684 1.00 0.00 N ATOM 412 CA ALA A 22 16.720 7.168 -0.559 1.00 0.00 C ATOM 413 C ALA A 22 16.558 8.658 -0.869 1.00 0.00 C ATOM 414 O ALA A 22 15.755 9.342 -0.237 1.00 0.00 O ATOM 415 CB ALA A 22 17.538 6.922 0.710 1.00 0.00 C ATOM 0 H ALA A 22 18.254 6.067 -1.465 1.00 0.00 H new ATOM 0 HA ALA A 22 15.725 6.756 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.056 7.414 1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.600 5.851 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.542 7.326 0.580 1.00 0.00 H new ATOM 421 N ARG A 23 17.334 9.116 -1.840 1.00 0.00 N ATOM 422 CA ARG A 23 17.286 10.512 -2.241 1.00 0.00 C ATOM 423 C ARG A 23 16.282 10.703 -3.380 1.00 0.00 C ATOM 424 O ARG A 23 16.619 11.262 -4.422 1.00 0.00 O ATOM 425 CB ARG A 23 18.662 11.001 -2.696 1.00 0.00 C ATOM 426 CG ARG A 23 18.593 12.447 -3.191 1.00 0.00 C ATOM 427 CD ARG A 23 19.137 12.565 -4.616 1.00 0.00 C ATOM 428 NE ARG A 23 19.685 13.922 -4.839 1.00 0.00 N ATOM 429 CZ ARG A 23 20.753 14.423 -4.184 1.00 0.00 C ATOM 430 NH1 ARG A 23 21.397 13.683 -3.256 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.157 15.649 -4.461 1.00 0.00 N ATOM 0 H ARG A 23 18.000 8.545 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 23 16.973 11.096 -1.375 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.369 10.929 -1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.036 10.357 -3.492 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.561 12.796 -3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.166 13.091 -2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.914 11.819 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.343 12.362 -5.335 1.00 0.00 H new ATOM 0 HE ARG A 23 19.227 14.515 -5.531 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.077 12.738 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 23 22.204 14.069 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 23 20.663 16.203 -5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.963 16.043 -3.975 1.00 0.00 H new ATOM 444 N ASP A 24 15.068 10.228 -3.142 1.00 0.00 N ATOM 445 CA ASP A 24 14.013 10.341 -4.135 1.00 0.00 C ATOM 446 C ASP A 24 12.689 10.646 -3.432 1.00 0.00 C ATOM 447 O ASP A 24 12.246 11.793 -3.407 1.00 0.00 O ATOM 448 CB ASP A 24 13.845 9.032 -4.910 1.00 0.00 C ATOM 449 CG ASP A 24 14.676 8.930 -6.192 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.568 8.077 -6.308 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.370 9.785 -7.109 1.00 0.00 O ATOM 0 H ASP A 24 14.792 9.764 -2.277 1.00 0.00 H new ATOM 0 HA ASP A 24 14.284 11.139 -4.827 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.111 8.202 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.792 8.911 -5.166 1.00 0.00 H new ATOM 457 N ILE A 25 12.093 9.599 -2.880 1.00 0.00 N ATOM 458 CA ILE A 25 10.827 9.742 -2.180 1.00 0.00 C ATOM 459 C ILE A 25 10.777 8.746 -1.020 1.00 0.00 C ATOM 460 O ILE A 25 10.723 9.143 0.143 1.00 0.00 O ATOM 461 CB ILE A 25 9.656 9.609 -3.156 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.655 10.755 -4.169 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.327 9.504 -2.406 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.326 10.333 -5.477 1.00 0.00 C ATOM 0 H ILE A 25 12.463 8.649 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 25 10.740 10.740 -1.749 1.00 0.00 H new ATOM 0 HB ILE A 25 9.782 8.683 -3.718 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.630 11.069 -4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.177 11.616 -3.750 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.511 9.410 -3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.343 8.628 -1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.178 10.399 -1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.311 11.167 -6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.358 10.043 -5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.788 9.488 -5.906 1.00 0.00 H new ATOM 476 N ILE A 26 10.797 7.470 -1.376 1.00 0.00 N ATOM 477 CA ILE A 26 10.754 6.413 -0.379 1.00 0.00 C ATOM 478 C ILE A 26 11.616 5.240 -0.848 1.00 0.00 C ATOM 479 O ILE A 26 11.311 4.085 -0.555 1.00 0.00 O ATOM 480 CB ILE A 26 9.306 6.027 -0.069 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.440 7.271 0.143 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.237 5.070 1.121 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.877 8.036 1.394 1.00 0.00 C ATOM 0 H ILE A 26 10.842 7.144 -2.341 1.00 0.00 H new ATOM 0 HA ILE A 26 11.175 6.762 0.564 1.00 0.00 H new ATOM 0 HB ILE A 26 8.901 5.497 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.512 7.921 -0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.394 6.979 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.197 4.812 1.320 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.799 4.164 0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.666 5.551 2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.246 8.915 1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.781 7.391 2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.916 8.348 1.285 1.00 0.00 H new ATOM 495 N GLN A 27 12.675 5.576 -1.569 1.00 0.00 N ATOM 496 CA GLN A 27 13.584 4.565 -2.083 1.00 0.00 C ATOM 497 C GLN A 27 12.796 3.407 -2.698 1.00 0.00 C ATOM 498 O GLN A 27 13.200 2.250 -2.591 1.00 0.00 O ATOM 499 CB GLN A 27 14.524 4.065 -0.984 1.00 0.00 C ATOM 500 CG GLN A 27 15.275 2.810 -1.433 1.00 0.00 C ATOM 501 CD GLN A 27 16.701 2.797 -0.880 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.053 3.543 0.018 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.499 1.908 -1.465 1.00 0.00 N ATOM 0 H GLN A 27 12.925 6.535 -1.810 1.00 0.00 H new ATOM 0 HA GLN A 27 14.197 5.017 -2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.238 4.848 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.952 3.847 -0.082 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.742 1.922 -1.094 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.303 2.769 -2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.139 1.314 -2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.470 1.821 -1.167 1.00 0.00 H new ATOM 512 N ARG A 28 11.685 3.759 -3.330 1.00 0.00 N ATOM 513 CA ARG A 28 10.837 2.763 -3.963 1.00 0.00 C ATOM 514 C ARG A 28 9.761 3.444 -4.811 1.00 0.00 C ATOM 515 O ARG A 28 9.970 3.701 -5.996 1.00 0.00 O ATOM 516 CB ARG A 28 10.165 1.869 -2.919 1.00 0.00 C ATOM 517 CG ARG A 28 8.870 1.265 -3.468 1.00 0.00 C ATOM 518 CD ARG A 28 8.723 -0.197 -3.041 1.00 0.00 C ATOM 519 NE ARG A 28 7.459 -0.754 -3.570 1.00 0.00 N ATOM 520 CZ ARG A 28 6.254 -0.590 -2.983 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.140 0.119 -1.840 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.189 -1.132 -3.543 1.00 0.00 N ATOM 0 H ARG A 28 11.353 4.720 -3.417 1.00 0.00 H new ATOM 0 HA ARG A 28 11.469 2.145 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.847 1.071 -2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.948 2.450 -2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.016 1.840 -3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.866 1.332 -4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.568 -0.779 -3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.735 -0.270 -1.953 1.00 0.00 H new ATOM 0 HE ARG A 28 7.500 -1.296 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.968 0.535 -1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.226 0.238 -1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.283 -1.666 -4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.272 -1.017 -3.112 1.00 0.00 H new ATOM 535 N MET A 29 8.634 3.718 -4.171 1.00 0.00 N ATOM 536 CA MET A 29 7.525 4.364 -4.852 1.00 0.00 C ATOM 537 C MET A 29 8.026 5.439 -5.818 1.00 0.00 C ATOM 538 O MET A 29 7.295 5.869 -6.709 1.00 0.00 O ATOM 539 CB MET A 29 6.593 5.000 -3.819 1.00 0.00 C ATOM 540 CG MET A 29 7.380 5.509 -2.610 1.00 0.00 C ATOM 541 SD MET A 29 6.618 4.937 -1.101 1.00 0.00 S ATOM 542 CE MET A 29 5.041 5.766 -1.217 1.00 0.00 C ATOM 0 H MET A 29 8.465 3.504 -3.188 1.00 0.00 H new ATOM 0 HA MET A 29 6.986 3.610 -5.425 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.047 5.826 -4.276 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.852 4.269 -3.494 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.411 5.158 -2.662 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.414 6.598 -2.620 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.560 5.771 -0.239 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.193 6.792 -1.552 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.406 5.242 -1.931 1.00 0.00 H new ATOM 552 N HIS A 30 9.271 5.843 -5.610 1.00 0.00 N ATOM 553 CA HIS A 30 9.879 6.860 -6.451 1.00 0.00 C ATOM 554 C HIS A 30 9.982 6.344 -7.886 1.00 0.00 C ATOM 555 O HIS A 30 9.976 7.127 -8.835 1.00 0.00 O ATOM 556 CB HIS A 30 11.229 7.301 -5.880 1.00 0.00 C ATOM 557 CG HIS A 30 12.184 6.163 -5.612 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.320 5.082 -6.467 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.049 5.949 -4.579 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.227 4.261 -5.959 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.677 4.800 -4.790 1.00 0.00 N ATOM 0 H HIS A 30 9.875 5.484 -4.871 1.00 0.00 H new ATOM 0 HA HIS A 30 9.249 7.749 -6.466 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.696 7.997 -6.576 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.059 7.845 -4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.197 6.604 -3.733 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.553 3.328 -6.394 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.381 4.387 -4.178 1.00 0.00 H new ATOM 569 N LEU A 31 10.075 5.026 -8.002 1.00 0.00 N ATOM 570 CA LEU A 31 10.181 4.396 -9.307 1.00 0.00 C ATOM 571 C LEU A 31 8.789 4.303 -9.938 1.00 0.00 C ATOM 572 O LEU A 31 7.862 4.989 -9.508 1.00 0.00 O ATOM 573 CB LEU A 31 10.894 3.048 -9.195 1.00 0.00 C ATOM 574 CG LEU A 31 12.267 2.957 -9.866 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.851 1.550 -9.732 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.194 3.411 -11.326 1.00 0.00 C ATOM 0 H LEU A 31 10.079 4.378 -7.214 1.00 0.00 H new ATOM 0 HA LEU A 31 10.795 5.002 -9.973 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.012 2.808 -8.138 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.250 2.282 -9.626 1.00 0.00 H new ATOM 0 HG LEU A 31 12.945 3.637 -9.350 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.826 1.513 -10.217 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.961 1.301 -8.677 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.182 0.832 -10.207 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.182 3.337 -11.780 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.496 2.775 -11.870 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.852 4.445 -11.369 1.00 0.00 H new ATOM 588 N ARG A 32 8.687 3.451 -10.946 1.00 0.00 N ATOM 589 CA ARG A 32 7.424 3.260 -11.641 1.00 0.00 C ATOM 590 C ARG A 32 7.576 2.205 -12.738 1.00 0.00 C ATOM 591 O ARG A 32 6.722 2.091 -13.615 1.00 0.00 O ATOM 592 CB ARG A 32 6.937 4.569 -12.265 1.00 0.00 C ATOM 593 CG ARG A 32 7.453 4.720 -13.697 1.00 0.00 C ATOM 594 CD ARG A 32 8.936 4.349 -13.787 1.00 0.00 C ATOM 595 NE ARG A 32 9.658 5.344 -14.609 1.00 0.00 N ATOM 596 CZ ARG A 32 10.784 5.077 -15.305 1.00 0.00 C ATOM 597 NH1 ARG A 32 11.327 3.841 -15.282 1.00 0.00 N ATOM 598 NH2 ARG A 32 11.346 6.043 -16.007 1.00 0.00 N ATOM 0 H ARG A 32 9.458 2.884 -11.299 1.00 0.00 H new ATOM 0 HA ARG A 32 6.690 2.924 -10.909 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.847 4.593 -12.263 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.276 5.411 -11.662 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.874 4.083 -14.365 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.310 5.747 -14.033 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.370 4.307 -12.788 1.00 0.00 H new ATOM 0 HD3 ARG A 32 9.045 3.356 -14.224 1.00 0.00 H new ATOM 0 HE ARG A 32 9.282 6.291 -14.653 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.886 3.101 -14.736 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.178 3.648 -15.811 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.930 6.974 -16.018 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.197 5.859 -16.538 1.00 0.00 H new ATOM 611 N GLN A 33 8.669 1.461 -12.652 1.00 0.00 N ATOM 612 CA GLN A 33 8.943 0.419 -13.627 1.00 0.00 C ATOM 613 C GLN A 33 7.733 -0.507 -13.769 1.00 0.00 C ATOM 614 O GLN A 33 7.653 -1.290 -14.714 1.00 0.00 O ATOM 615 CB GLN A 33 10.196 -0.372 -13.246 1.00 0.00 C ATOM 616 CG GLN A 33 9.828 -1.665 -12.516 1.00 0.00 C ATOM 617 CD GLN A 33 8.834 -1.392 -11.385 1.00 0.00 C ATOM 618 OE1 GLN A 33 7.872 -2.114 -11.181 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.118 -0.311 -10.664 1.00 0.00 N ATOM 0 H GLN A 33 9.375 1.559 -11.922 1.00 0.00 H new ATOM 0 HA GLN A 33 9.130 0.891 -14.591 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.769 -0.607 -14.143 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.837 0.239 -12.610 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.396 -2.375 -13.221 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.728 -2.127 -12.110 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.940 0.250 -10.888 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.514 -0.043 -9.887 1.00 0.00 H new ATOM 628 N TYR A 34 6.820 -0.386 -12.815 1.00 0.00 N ATOM 629 CA TYR A 34 5.618 -1.202 -12.822 1.00 0.00 C ATOM 630 C TYR A 34 4.530 -0.568 -13.691 1.00 0.00 C ATOM 631 O TYR A 34 3.341 -0.727 -13.419 1.00 0.00 O ATOM 632 CB TYR A 34 5.132 -1.250 -11.372 1.00 0.00 C ATOM 633 CG TYR A 34 4.121 -0.157 -11.018 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.487 1.171 -11.092 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.845 -0.500 -10.623 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.536 2.200 -10.759 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.893 0.528 -10.290 1.00 0.00 C ATOM 638 CZ TYR A 34 2.286 1.827 -10.374 1.00 0.00 C ATOM 639 OH TYR A 34 1.388 2.799 -10.059 1.00 0.00 O ATOM 0 H TYR A 34 6.889 0.265 -12.033 1.00 0.00 H new ATOM 0 HA TYR A 34 5.829 -2.192 -13.225 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.680 -2.224 -11.183 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.992 -1.164 -10.708 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.487 1.439 -11.400 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.560 -1.540 -10.563 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.809 3.243 -10.814 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.890 0.273 -9.981 1.00 0.00 H new ATOM 0 HH TYR A 34 0.536 2.387 -9.803 1.00 0.00 H new ATOM 649 N GLU A 35 4.975 0.138 -14.720 1.00 0.00 N ATOM 650 CA GLU A 35 4.055 0.798 -15.630 1.00 0.00 C ATOM 651 C GLU A 35 3.101 -0.224 -16.252 1.00 0.00 C ATOM 652 O GLU A 35 2.898 -1.305 -15.701 1.00 0.00 O ATOM 653 CB GLU A 35 4.812 1.569 -16.713 1.00 0.00 C ATOM 654 CG GLU A 35 4.138 2.911 -17.003 1.00 0.00 C ATOM 655 CD GLU A 35 4.626 3.495 -18.330 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.808 3.804 -19.210 1.00 0.00 O ATOM 657 OE2 GLU A 35 5.906 3.625 -18.431 1.00 0.00 O ATOM 0 H GLU A 35 5.962 0.267 -14.944 1.00 0.00 H new ATOM 0 HA GLU A 35 3.467 1.518 -15.061 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.841 1.736 -16.394 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.854 0.974 -17.626 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.056 2.779 -17.036 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.350 3.610 -16.194 1.00 0.00 H new ATOM 665 N LEU A 36 2.538 0.154 -17.390 1.00 0.00 N ATOM 666 CA LEU A 36 1.610 -0.715 -18.092 1.00 0.00 C ATOM 667 C LEU A 36 2.157 -2.144 -18.092 1.00 0.00 C ATOM 668 O LEU A 36 1.394 -3.106 -18.166 1.00 0.00 O ATOM 669 CB LEU A 36 1.317 -0.169 -19.491 1.00 0.00 C ATOM 670 CG LEU A 36 2.468 -0.249 -20.497 1.00 0.00 C ATOM 671 CD1 LEU A 36 3.675 0.556 -20.013 1.00 0.00 C ATOM 672 CD2 LEU A 36 2.831 -1.704 -20.799 1.00 0.00 C ATOM 0 H LEU A 36 2.707 1.052 -17.844 1.00 0.00 H new ATOM 0 HA LEU A 36 0.649 -0.740 -17.578 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.465 -0.712 -19.900 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.015 0.874 -19.396 1.00 0.00 H new ATOM 0 HG LEU A 36 2.137 0.200 -21.433 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.479 0.483 -20.746 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.390 1.601 -19.890 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.018 0.159 -19.058 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.651 -1.733 -21.516 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.136 -2.201 -19.878 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.965 -2.216 -21.218 1.00 0.00 H new ATOM 684 N LEU A 37 3.476 -2.238 -18.008 1.00 0.00 N ATOM 685 CA LEU A 37 4.135 -3.533 -17.998 1.00 0.00 C ATOM 686 C LEU A 37 3.297 -4.520 -17.183 1.00 0.00 C ATOM 687 O LEU A 37 3.719 -4.967 -16.117 1.00 0.00 O ATOM 688 CB LEU A 37 5.576 -3.398 -17.505 1.00 0.00 C ATOM 689 CG LEU A 37 6.668 -3.597 -18.558 1.00 0.00 C ATOM 690 CD1 LEU A 37 8.045 -3.239 -17.997 1.00 0.00 C ATOM 691 CD2 LEU A 37 6.632 -5.019 -19.124 1.00 0.00 C ATOM 0 H LEU A 37 4.106 -1.438 -17.946 1.00 0.00 H new ATOM 0 HA LEU A 37 4.205 -3.932 -19.010 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.698 -2.407 -17.067 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.734 -4.121 -16.705 1.00 0.00 H new ATOM 0 HG LEU A 37 6.471 -2.915 -19.385 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.802 -3.390 -18.767 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.050 -2.195 -17.683 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.266 -3.876 -17.141 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.418 -5.134 -19.870 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.789 -5.736 -18.318 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.663 -5.202 -19.588 1.00 0.00 H new