USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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= -0.0659 K(o=-0.066,f=-1.4!) USER MOD Single : A 27 GLN :FLIP amide:sc= -1.82 F(o=-4.1!,f=-1.8) USER MOD Single : A 29 MET CE :methyl 160:sc= -0.0107 (180deg=-0.867) USER MOD Single : A 30 HIS : no HD1:sc= -14.8! C(o=-15!,f=-21!) USER MOD Single : A 33 GLN :FLIP amide:sc= -5.57! C(o=-13!,f=-5.6!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.269 3.953 -3.356 1.00 0.00 N ATOM 326 CA ARG A 17 24.361 4.369 -4.412 1.00 0.00 C ATOM 327 C ARG A 17 22.930 4.452 -3.881 1.00 0.00 C ATOM 328 O ARG A 17 22.139 5.274 -4.343 1.00 0.00 O ATOM 329 CB ARG A 17 24.405 3.395 -5.591 1.00 0.00 C ATOM 330 CG ARG A 17 24.367 1.944 -5.106 1.00 0.00 C ATOM 331 CD ARG A 17 23.207 1.182 -5.747 1.00 0.00 C ATOM 332 NE ARG A 17 23.679 0.456 -6.947 1.00 0.00 N ATOM 333 CZ ARG A 17 22.886 0.106 -7.982 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.572 0.415 -7.973 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.416 -0.540 -9.004 1.00 0.00 N ATOM 0 HA ARG A 17 24.681 5.353 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.560 3.583 -6.254 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.311 3.564 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.309 1.451 -5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.266 1.922 -4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.783 0.479 -5.030 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.413 1.876 -6.021 1.00 0.00 H new ATOM 0 HE ARG A 17 24.666 0.204 -6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.171 0.917 -7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.980 0.147 -8.759 1.00 0.00 H new ATOM 0 HH21 ARG A 17 24.410 -0.767 -9.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.831 -0.812 -9.794 1.00 0.00 H new ATOM 348 N VAL A 18 22.639 3.590 -2.917 1.00 0.00 N ATOM 349 CA VAL A 18 21.316 3.557 -2.318 1.00 0.00 C ATOM 350 C VAL A 18 20.886 4.980 -1.958 1.00 0.00 C ATOM 351 O VAL A 18 19.809 5.425 -2.351 1.00 0.00 O ATOM 352 CB VAL A 18 21.310 2.609 -1.116 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.653 1.180 -1.543 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.265 3.100 -0.026 1.00 0.00 C ATOM 0 H VAL A 18 23.297 2.910 -2.536 1.00 0.00 H new ATOM 0 HA VAL A 18 20.586 3.168 -3.028 1.00 0.00 H new ATOM 0 HB VAL A 18 20.303 2.601 -0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.642 0.527 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.917 0.830 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.644 1.164 -1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.242 2.409 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.278 3.151 -0.426 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.957 4.090 0.309 1.00 0.00 H new ATOM 364 N PHE A 19 21.752 5.655 -1.216 1.00 0.00 N ATOM 365 CA PHE A 19 21.475 7.019 -0.799 1.00 0.00 C ATOM 366 C PHE A 19 21.042 7.878 -1.988 1.00 0.00 C ATOM 367 O PHE A 19 20.402 8.914 -1.810 1.00 0.00 O ATOM 368 CB PHE A 19 22.776 7.583 -0.224 1.00 0.00 C ATOM 369 CG PHE A 19 23.464 6.659 0.783 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.754 6.127 1.813 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.786 6.370 0.647 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.392 5.269 2.747 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.424 5.512 1.581 1.00 0.00 C ATOM 374 CZ PHE A 19 24.714 4.979 2.611 1.00 0.00 C ATOM 0 H PHE A 19 22.645 5.283 -0.893 1.00 0.00 H new ATOM 0 HA PHE A 19 20.668 7.028 -0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.465 7.787 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.564 8.537 0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.704 6.357 1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.350 6.793 -0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.828 4.847 3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.474 5.282 1.473 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.200 4.326 3.321 1.00 0.00 H new ATOM 384 N ASN A 20 21.407 7.417 -3.175 1.00 0.00 N ATOM 385 CA ASN A 20 21.065 8.131 -4.393 1.00 0.00 C ATOM 386 C ASN A 20 19.559 8.017 -4.639 1.00 0.00 C ATOM 387 O ASN A 20 18.861 9.027 -4.720 1.00 0.00 O ATOM 388 CB ASN A 20 21.788 7.535 -5.603 1.00 0.00 C ATOM 389 CG ASN A 20 21.970 8.582 -6.704 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.486 9.699 -6.619 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.691 8.160 -7.738 1.00 0.00 N ATOM 0 H ASN A 20 21.937 6.557 -3.319 1.00 0.00 H new ATOM 0 HA ASN A 20 21.366 9.171 -4.270 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.761 7.151 -5.297 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.220 6.690 -5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.869 8.784 -8.525 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.067 7.212 -7.745 1.00 0.00 H new ATOM 398 N ASP A 21 19.102 6.779 -4.751 1.00 0.00 N ATOM 399 CA ASP A 21 17.692 6.519 -4.986 1.00 0.00 C ATOM 400 C ASP A 21 16.905 6.804 -3.706 1.00 0.00 C ATOM 401 O ASP A 21 15.675 6.819 -3.719 1.00 0.00 O ATOM 402 CB ASP A 21 17.457 5.057 -5.371 1.00 0.00 C ATOM 403 CG ASP A 21 17.848 4.695 -6.805 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.038 4.591 -7.136 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.856 4.513 -7.611 1.00 0.00 O ATOM 0 H ASP A 21 19.684 5.944 -4.683 1.00 0.00 H new ATOM 0 HA ASP A 21 17.362 7.163 -5.801 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.019 4.422 -4.686 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.402 4.825 -5.228 1.00 0.00 H new ATOM 411 N ALA A 22 17.647 7.023 -2.630 1.00 0.00 N ATOM 412 CA ALA A 22 17.034 7.307 -1.343 1.00 0.00 C ATOM 413 C ALA A 22 16.619 8.778 -1.294 1.00 0.00 C ATOM 414 O ALA A 22 15.776 9.162 -0.485 1.00 0.00 O ATOM 415 CB ALA A 22 18.006 6.936 -0.221 1.00 0.00 C ATOM 0 H ALA A 22 18.667 7.010 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 22 16.135 6.707 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.546 7.149 0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.245 5.874 -0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.921 7.520 -0.324 1.00 0.00 H new ATOM 421 N ARG A 23 17.231 9.562 -2.169 1.00 0.00 N ATOM 422 CA ARG A 23 16.936 10.983 -2.235 1.00 0.00 C ATOM 423 C ARG A 23 15.831 11.249 -3.257 1.00 0.00 C ATOM 424 O ARG A 23 15.981 12.098 -4.135 1.00 0.00 O ATOM 425 CB ARG A 23 18.181 11.787 -2.620 1.00 0.00 C ATOM 426 CG ARG A 23 18.535 11.575 -4.093 1.00 0.00 C ATOM 427 CD ARG A 23 18.597 12.910 -4.839 1.00 0.00 C ATOM 428 NE ARG A 23 19.987 13.189 -5.264 1.00 0.00 N ATOM 429 CZ ARG A 23 20.974 13.568 -4.424 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.732 13.715 -3.104 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.180 13.790 -4.912 1.00 0.00 N ATOM 0 H ARG A 23 17.930 9.240 -2.838 1.00 0.00 H new ATOM 0 HA ARG A 23 16.604 11.299 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.007 12.847 -2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.021 11.487 -1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.496 11.066 -4.170 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.793 10.927 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.941 12.880 -5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.237 13.713 -4.195 1.00 0.00 H new ATOM 0 HE ARG A 23 20.214 13.089 -6.253 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.798 13.539 -2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.483 14.002 -2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.355 13.675 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.937 14.077 -4.291 1.00 0.00 H new ATOM 444 N ASP A 24 14.741 10.508 -3.111 1.00 0.00 N ATOM 445 CA ASP A 24 13.610 10.653 -4.010 1.00 0.00 C ATOM 446 C ASP A 24 12.317 10.689 -3.194 1.00 0.00 C ATOM 447 O ASP A 24 11.735 11.754 -2.992 1.00 0.00 O ATOM 448 CB ASP A 24 13.525 9.474 -4.981 1.00 0.00 C ATOM 449 CG ASP A 24 14.176 9.711 -6.344 1.00 0.00 C ATOM 450 OD1 ASP A 24 13.493 9.768 -7.378 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.459 9.841 -6.321 1.00 0.00 O ATOM 0 H ASP A 24 14.618 9.805 -2.382 1.00 0.00 H new ATOM 0 HA ASP A 24 13.743 11.576 -4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.994 8.606 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.475 9.225 -5.135 1.00 0.00 H new ATOM 457 N ILE A 25 11.904 9.512 -2.747 1.00 0.00 N ATOM 458 CA ILE A 25 10.690 9.395 -1.957 1.00 0.00 C ATOM 459 C ILE A 25 10.879 8.309 -0.896 1.00 0.00 C ATOM 460 O ILE A 25 10.811 8.587 0.300 1.00 0.00 O ATOM 461 CB ILE A 25 9.480 9.163 -2.866 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.574 10.015 -4.133 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.172 9.404 -2.109 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.303 11.490 -3.823 1.00 0.00 C ATOM 0 H ILE A 25 12.389 8.631 -2.917 1.00 0.00 H new ATOM 0 HA ILE A 25 10.489 10.326 -1.428 1.00 0.00 H new ATOM 0 HB ILE A 25 9.484 8.119 -3.180 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.565 9.908 -4.575 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.856 9.657 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.328 9.233 -2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.110 8.720 -1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.145 10.432 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.376 12.074 -4.740 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.302 11.596 -3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.038 11.852 -3.103 1.00 0.00 H new ATOM 476 N ILE A 26 11.113 7.095 -1.372 1.00 0.00 N ATOM 477 CA ILE A 26 11.312 5.966 -0.480 1.00 0.00 C ATOM 478 C ILE A 26 12.130 4.892 -1.198 1.00 0.00 C ATOM 479 O ILE A 26 11.918 3.699 -0.984 1.00 0.00 O ATOM 480 CB ILE A 26 9.970 5.463 0.055 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.400 6.425 1.100 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.096 4.038 0.598 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.462 7.445 0.451 1.00 0.00 C ATOM 0 H ILE A 26 11.169 6.869 -2.365 1.00 0.00 H new ATOM 0 HA ILE A 26 11.884 6.269 0.397 1.00 0.00 H new ATOM 0 HB ILE A 26 9.263 5.432 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.860 5.862 1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.215 6.944 1.605 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.128 3.704 0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.426 3.372 -0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.824 4.021 1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.070 8.117 1.215 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.011 8.022 -0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.636 6.924 -0.032 1.00 0.00 H new ATOM 495 N GLN A 27 13.047 5.352 -2.036 1.00 0.00 N ATOM 496 CA GLN A 27 13.898 4.446 -2.788 1.00 0.00 C ATOM 497 C GLN A 27 13.059 3.332 -3.420 1.00 0.00 C ATOM 498 O GLN A 27 13.507 2.190 -3.513 1.00 0.00 O ATOM 499 CB GLN A 27 15.000 3.865 -1.900 1.00 0.00 C ATOM 500 CG GLN A 27 15.721 2.713 -2.603 1.00 0.00 C ATOM 501 CD GLN A 27 17.212 2.708 -2.256 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.820 3.873 -2.462 1.00 0.00 O flip ATOM 503 NE2 GLN A 27 17.772 1.711 -1.830 1.00 0.00 N flip ATOM 0 H GLN A 27 13.219 6.342 -2.211 1.00 0.00 H new ATOM 0 HA GLN A 27 14.380 5.010 -3.587 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.717 4.646 -1.646 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.569 3.511 -0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.272 1.764 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.595 2.804 -3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.245 0.848 -1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.767 1.740 -1.609 1.00 0.00 H new ATOM 512 N ARG A 28 11.858 3.703 -3.835 1.00 0.00 N ATOM 513 CA ARG A 28 10.952 2.751 -4.455 1.00 0.00 C ATOM 514 C ARG A 28 9.715 3.469 -4.999 1.00 0.00 C ATOM 515 O ARG A 28 9.687 3.870 -6.161 1.00 0.00 O ATOM 516 CB ARG A 28 10.512 1.679 -3.455 1.00 0.00 C ATOM 517 CG ARG A 28 9.146 1.104 -3.833 1.00 0.00 C ATOM 518 CD ARG A 28 9.103 -0.408 -3.603 1.00 0.00 C ATOM 519 NE ARG A 28 7.746 -0.926 -3.884 1.00 0.00 N ATOM 520 CZ ARG A 28 7.467 -2.223 -4.135 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.452 -3.146 -4.142 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.217 -2.573 -4.374 1.00 0.00 N ATOM 0 H ARG A 28 11.490 4.651 -3.754 1.00 0.00 H new ATOM 0 HA ARG A 28 11.487 2.271 -5.275 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.252 0.879 -3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.466 2.108 -2.454 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.368 1.587 -3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.933 1.322 -4.879 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.830 -0.903 -4.247 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.382 -0.635 -2.574 1.00 0.00 H new ATOM 0 HE ARG A 28 6.972 -0.261 -3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.415 -2.866 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.233 -4.124 -4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.480 -1.868 -4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.988 -3.548 -4.566 1.00 0.00 H new ATOM 535 N MET A 29 8.723 3.610 -4.132 1.00 0.00 N ATOM 536 CA MET A 29 7.488 4.272 -4.511 1.00 0.00 C ATOM 537 C MET A 29 7.769 5.518 -5.353 1.00 0.00 C ATOM 538 O MET A 29 6.868 6.053 -5.998 1.00 0.00 O ATOM 539 CB MET A 29 6.715 4.671 -3.252 1.00 0.00 C ATOM 540 CG MET A 29 7.671 5.047 -2.118 1.00 0.00 C ATOM 541 SD MET A 29 6.757 5.291 -0.605 1.00 0.00 S ATOM 542 CE MET A 29 6.460 3.591 -0.144 1.00 0.00 C ATOM 0 H MET A 29 8.750 3.277 -3.168 1.00 0.00 H new ATOM 0 HA MET A 29 6.895 3.579 -5.108 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.060 5.513 -3.475 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.077 3.846 -2.936 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.413 4.261 -1.981 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.214 5.957 -2.375 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.226 3.538 0.919 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.622 3.199 -0.720 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.351 2.997 -0.350 1.00 0.00 H new ATOM 552 N HIS A 30 9.023 5.944 -5.320 1.00 0.00 N ATOM 553 CA HIS A 30 9.435 7.118 -6.072 1.00 0.00 C ATOM 554 C HIS A 30 9.352 6.822 -7.570 1.00 0.00 C ATOM 555 O HIS A 30 9.214 7.737 -8.380 1.00 0.00 O ATOM 556 CB HIS A 30 10.826 7.582 -5.635 1.00 0.00 C ATOM 557 CG HIS A 30 11.886 6.509 -5.717 1.00 0.00 C ATOM 558 ND1 HIS A 30 11.889 5.532 -6.696 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.975 6.271 -4.932 1.00 0.00 C ATOM 560 CE1 HIS A 30 12.937 4.746 -6.500 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.609 5.206 -5.405 1.00 0.00 N ATOM 0 H HIS A 30 9.768 5.498 -4.784 1.00 0.00 H new ATOM 0 HA HIS A 30 8.757 7.946 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.128 8.425 -6.256 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.771 7.946 -4.609 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.271 6.851 -4.071 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.211 3.892 -7.101 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.459 4.798 -5.015 1.00 0.00 H new ATOM 569 N LEU A 31 9.439 5.540 -7.893 1.00 0.00 N ATOM 570 CA LEU A 31 9.377 5.113 -9.280 1.00 0.00 C ATOM 571 C LEU A 31 7.927 4.784 -9.643 1.00 0.00 C ATOM 572 O LEU A 31 7.006 5.122 -8.900 1.00 0.00 O ATOM 573 CB LEU A 31 10.349 3.958 -9.530 1.00 0.00 C ATOM 574 CG LEU A 31 11.719 4.344 -10.091 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.687 3.160 -10.037 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.591 4.916 -11.504 1.00 0.00 C ATOM 0 H LEU A 31 9.552 4.784 -7.218 1.00 0.00 H new ATOM 0 HA LEU A 31 9.698 5.918 -9.941 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.500 3.426 -8.590 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.880 3.257 -10.221 1.00 0.00 H new ATOM 0 HG LEU A 31 12.137 5.130 -9.462 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.653 3.461 -10.442 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.811 2.838 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.287 2.336 -10.628 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.579 5.182 -11.880 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.143 4.169 -12.160 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.960 5.804 -11.481 1.00 0.00 H new ATOM 588 N ARG A 32 7.769 4.130 -10.784 1.00 0.00 N ATOM 589 CA ARG A 32 6.447 3.753 -11.254 1.00 0.00 C ATOM 590 C ARG A 32 6.549 3.020 -12.593 1.00 0.00 C ATOM 591 O ARG A 32 5.600 3.013 -13.375 1.00 0.00 O ATOM 592 CB ARG A 32 5.550 4.981 -11.419 1.00 0.00 C ATOM 593 CG ARG A 32 4.084 4.573 -11.571 1.00 0.00 C ATOM 594 CD ARG A 32 3.310 4.813 -10.273 1.00 0.00 C ATOM 595 NE ARG A 32 2.288 5.864 -10.480 1.00 0.00 N ATOM 596 CZ ARG A 32 1.185 6.006 -9.716 1.00 0.00 C ATOM 597 NH1 ARG A 32 0.950 5.166 -8.686 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.337 6.980 -9.991 1.00 0.00 N ATOM 0 H ARG A 32 8.535 3.851 -11.397 1.00 0.00 H new ATOM 0 HA ARG A 32 6.005 3.093 -10.507 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.661 5.636 -10.555 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.865 5.551 -12.293 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.627 5.141 -12.381 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.023 3.520 -11.846 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.832 3.889 -9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.996 5.112 -9.481 1.00 0.00 H new ATOM 0 HE ARG A 32 2.426 6.521 -11.248 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.609 4.416 -8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.113 5.282 -8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.521 7.611 -10.771 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.502 7.101 -9.423 1.00 0.00 H new ATOM 611 N GLN A 33 7.709 2.419 -12.816 1.00 0.00 N ATOM 612 CA GLN A 33 7.947 1.685 -14.047 1.00 0.00 C ATOM 613 C GLN A 33 7.358 0.276 -13.947 1.00 0.00 C ATOM 614 O GLN A 33 7.375 -0.478 -14.919 1.00 0.00 O ATOM 615 CB GLN A 33 9.441 1.633 -14.375 1.00 0.00 C ATOM 616 CG GLN A 33 9.861 2.844 -15.211 1.00 0.00 C ATOM 617 CD GLN A 33 10.254 4.020 -14.314 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.345 4.323 -13.390 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 11.311 4.613 -14.450 1.00 0.00 N flip ATOM 0 H GLN A 33 8.494 2.426 -12.165 1.00 0.00 H new ATOM 0 HA GLN A 33 7.448 2.209 -14.862 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.019 1.606 -13.451 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.666 0.715 -14.919 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.700 2.574 -15.852 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.042 3.140 -15.866 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.965 4.329 -15.180 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.541 5.393 -13.834 1.00 0.00 H new ATOM 628 N TYR A 34 6.850 -0.035 -12.764 1.00 0.00 N ATOM 629 CA TYR A 34 6.258 -1.340 -12.524 1.00 0.00 C ATOM 630 C TYR A 34 4.767 -1.336 -12.868 1.00 0.00 C ATOM 631 O TYR A 34 3.980 -2.046 -12.242 1.00 0.00 O ATOM 632 CB TYR A 34 6.424 -1.611 -11.027 1.00 0.00 C ATOM 633 CG TYR A 34 5.304 -1.027 -10.163 1.00 0.00 C ATOM 634 CD1 TYR A 34 5.317 0.313 -9.831 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.284 -1.840 -9.714 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.264 0.862 -9.016 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.231 -1.289 -8.899 1.00 0.00 C ATOM 638 CZ TYR A 34 3.273 0.033 -8.591 1.00 0.00 C ATOM 639 OH TYR A 34 2.279 0.553 -7.822 1.00 0.00 O ATOM 0 H TYR A 34 6.836 0.594 -11.961 1.00 0.00 H new ATOM 0 HA TYR A 34 6.739 -2.099 -13.141 1.00 0.00 H new ATOM 0 HB2 TYR A 34 6.470 -2.688 -10.866 1.00 0.00 H new ATOM 0 HB3 TYR A 34 7.377 -1.198 -10.697 1.00 0.00 H new ATOM 0 HD1 TYR A 34 6.116 0.949 -10.182 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.275 -2.888 -9.973 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.261 1.908 -8.748 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.426 -1.914 -8.541 1.00 0.00 H new ATOM 0 HH TYR A 34 1.640 -0.153 -7.592 1.00 0.00 H new ATOM 649 N GLU A 35 4.423 -0.530 -13.860 1.00 0.00 N ATOM 650 CA GLU A 35 3.041 -0.424 -14.295 1.00 0.00 C ATOM 651 C GLU A 35 2.509 -1.797 -14.712 1.00 0.00 C ATOM 652 O GLU A 35 3.047 -2.825 -14.306 1.00 0.00 O ATOM 653 CB GLU A 35 2.900 0.588 -15.434 1.00 0.00 C ATOM 654 CG GLU A 35 1.598 1.382 -15.304 1.00 0.00 C ATOM 655 CD GLU A 35 1.136 1.904 -16.666 1.00 0.00 C ATOM 656 OE1 GLU A 35 -0.073 1.930 -16.943 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.083 2.296 -17.449 1.00 0.00 O ATOM 0 H GLU A 35 5.078 0.057 -14.376 1.00 0.00 H new ATOM 0 HA GLU A 35 2.444 -0.064 -13.457 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.749 1.271 -15.425 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.919 0.068 -16.392 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.823 0.749 -14.871 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.745 2.218 -14.621 1.00 0.00 H new ATOM 665 N LEU A 36 1.458 -1.768 -15.519 1.00 0.00 N ATOM 666 CA LEU A 36 0.848 -2.998 -15.996 1.00 0.00 C ATOM 667 C LEU A 36 1.946 -3.988 -16.389 1.00 0.00 C ATOM 668 O LEU A 36 1.740 -5.200 -16.340 1.00 0.00 O ATOM 669 CB LEU A 36 -0.145 -2.701 -17.122 1.00 0.00 C ATOM 670 CG LEU A 36 0.463 -2.239 -18.448 1.00 0.00 C ATOM 671 CD1 LEU A 36 1.245 -0.938 -18.268 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.321 -3.342 -19.071 1.00 0.00 C ATOM 0 H LEU A 36 1.014 -0.913 -15.854 1.00 0.00 H new ATOM 0 HA LEU A 36 0.265 -3.467 -15.203 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.732 -3.600 -17.308 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.838 -1.934 -16.776 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.350 -2.032 -19.143 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.667 -0.632 -19.225 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.577 -0.160 -17.900 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.050 -1.094 -17.550 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.741 -2.988 -20.012 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.129 -3.604 -18.388 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.704 -4.221 -19.257 1.00 0.00 H new ATOM 684 N LEU A 37 3.087 -3.436 -16.771 1.00 0.00 N ATOM 685 CA LEU A 37 4.218 -4.255 -17.172 1.00 0.00 C ATOM 686 C LEU A 37 3.715 -5.445 -17.992 1.00 0.00 C ATOM 687 O LEU A 37 3.959 -5.523 -19.195 1.00 0.00 O ATOM 688 CB LEU A 37 5.049 -4.656 -15.952 1.00 0.00 C ATOM 689 CG LEU A 37 4.310 -5.441 -14.866 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.041 -6.878 -15.315 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.070 -5.387 -13.539 1.00 0.00 C ATOM 0 H LEU A 37 3.253 -2.430 -16.812 1.00 0.00 H new ATOM 0 HA LEU A 37 4.891 -3.687 -17.814 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.894 -5.254 -16.293 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.459 -3.751 -15.503 1.00 0.00 H new ATOM 0 HG LEU A 37 3.341 -4.969 -14.702 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.515 -7.414 -14.525 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.429 -6.869 -16.217 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.987 -7.377 -15.524 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.524 -5.952 -12.784 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.062 -5.820 -13.670 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.166 -4.350 -13.217 1.00 0.00 H new