USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 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= -0.0353 K(o=-0.035,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -1.83 K(o=-1.8,f=-5.7!) USER MOD Single : A 29 MET CE :methyl -143:sc= -0.0485 (180deg=-1.09) USER MOD Single : A 30 HIS : no HD1:sc= -6.21! C(o=-6.2!,f=-8.4!) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.43! C(o=-14!,f=-7.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 22.928 3.205 -2.241 1.00 0.00 N ATOM 326 CA ARG A 17 21.967 4.285 -2.381 1.00 0.00 C ATOM 327 C ARG A 17 22.688 5.632 -2.461 1.00 0.00 C ATOM 328 O ARG A 17 22.431 6.425 -3.365 1.00 0.00 O ATOM 329 CB ARG A 17 20.989 4.307 -1.204 1.00 0.00 C ATOM 330 CG ARG A 17 21.733 4.201 0.129 1.00 0.00 C ATOM 331 CD ARG A 17 21.909 5.577 0.772 1.00 0.00 C ATOM 332 NE ARG A 17 23.192 5.634 1.506 1.00 0.00 N ATOM 333 CZ ARG A 17 23.409 5.038 2.698 1.00 0.00 C ATOM 334 NH1 ARG A 17 22.426 4.335 3.301 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.596 5.153 3.265 1.00 0.00 N ATOM 0 HA ARG A 17 21.408 4.114 -3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.407 5.228 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 17 20.283 3.482 -1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 17 21.182 3.548 0.806 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.709 3.743 -0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.885 6.351 0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 17 21.082 5.777 1.453 1.00 0.00 H new ATOM 0 HE ARG A 17 23.961 6.156 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.512 4.251 2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.598 3.888 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 17 25.333 5.686 2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.776 4.709 4.165 1.00 0.00 H new ATOM 348 N VAL A 18 23.577 5.849 -1.502 1.00 0.00 N ATOM 349 CA VAL A 18 24.338 7.086 -1.454 1.00 0.00 C ATOM 350 C VAL A 18 23.502 8.218 -2.053 1.00 0.00 C ATOM 351 O VAL A 18 23.642 8.541 -3.232 1.00 0.00 O ATOM 352 CB VAL A 18 25.685 6.900 -2.156 1.00 0.00 C ATOM 353 CG1 VAL A 18 25.494 6.701 -3.661 1.00 0.00 C ATOM 354 CG2 VAL A 18 26.617 8.080 -1.873 1.00 0.00 C ATOM 0 H VAL A 18 23.787 5.189 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 18 24.560 7.358 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 18 26.152 6.000 -1.755 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.466 6.571 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.883 5.816 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 18 24.997 7.574 -4.083 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.567 7.923 -2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.159 9.001 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.790 8.158 -0.800 1.00 0.00 H new ATOM 364 N PHE A 19 22.649 8.790 -1.215 1.00 0.00 N ATOM 365 CA PHE A 19 21.790 9.878 -1.648 1.00 0.00 C ATOM 366 C PHE A 19 21.506 9.789 -3.149 1.00 0.00 C ATOM 367 O PHE A 19 21.337 10.810 -3.814 1.00 0.00 O ATOM 368 CB PHE A 19 22.540 11.181 -1.360 1.00 0.00 C ATOM 369 CG PHE A 19 23.035 11.307 0.082 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.160 11.607 1.079 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.352 11.118 0.368 1.00 0.00 C ATOM 372 CE1 PHE A 19 22.621 11.724 2.417 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.813 11.234 1.706 1.00 0.00 C ATOM 374 CZ PHE A 19 23.937 11.536 2.702 1.00 0.00 C ATOM 0 H PHE A 19 22.535 8.520 -0.238 1.00 0.00 H new ATOM 0 HA PHE A 19 20.837 9.831 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.393 11.254 -2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 21.885 12.023 -1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.114 11.756 0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.047 10.880 -0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 19 21.926 11.962 3.209 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.858 11.083 1.933 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.287 11.626 3.720 1.00 0.00 H new ATOM 384 N ASN A 20 21.463 8.559 -3.638 1.00 0.00 N ATOM 385 CA ASN A 20 21.203 8.323 -5.049 1.00 0.00 C ATOM 386 C ASN A 20 19.772 7.808 -5.219 1.00 0.00 C ATOM 387 O ASN A 20 18.992 8.373 -5.983 1.00 0.00 O ATOM 388 CB ASN A 20 22.156 7.269 -5.616 1.00 0.00 C ATOM 389 CG ASN A 20 22.351 7.460 -7.121 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.726 8.297 -7.754 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.249 6.640 -7.659 1.00 0.00 N ATOM 0 H ASN A 20 21.604 7.715 -3.083 1.00 0.00 H new ATOM 0 HA ASN A 20 21.348 9.263 -5.581 1.00 0.00 H new ATOM 0 HB2 ASN A 20 23.119 7.334 -5.110 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.760 6.273 -5.420 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.450 6.689 -8.658 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.737 5.963 -7.073 1.00 0.00 H new ATOM 398 N ASP A 21 19.471 6.740 -4.494 1.00 0.00 N ATOM 399 CA ASP A 21 18.147 6.143 -4.556 1.00 0.00 C ATOM 400 C ASP A 21 17.320 6.624 -3.363 1.00 0.00 C ATOM 401 O ASP A 21 16.092 6.642 -3.423 1.00 0.00 O ATOM 402 CB ASP A 21 18.230 4.617 -4.490 1.00 0.00 C ATOM 403 CG ASP A 21 18.777 4.054 -3.176 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.505 4.588 -2.091 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.522 3.009 -3.299 1.00 0.00 O ATOM 0 H ASP A 21 20.121 6.273 -3.861 1.00 0.00 H new ATOM 0 HA ASP A 21 17.685 6.439 -5.498 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.234 4.207 -4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 21 18.860 4.267 -5.308 1.00 0.00 H new ATOM 411 N ALA A 22 18.026 7.001 -2.307 1.00 0.00 N ATOM 412 CA ALA A 22 17.370 7.481 -1.101 1.00 0.00 C ATOM 413 C ALA A 22 16.883 8.913 -1.327 1.00 0.00 C ATOM 414 O ALA A 22 16.020 9.401 -0.599 1.00 0.00 O ATOM 415 CB ALA A 22 18.335 7.372 0.081 1.00 0.00 C ATOM 0 H ALA A 22 19.045 6.984 -2.261 1.00 0.00 H new ATOM 0 HA ALA A 22 16.498 6.870 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.844 7.732 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.628 6.331 0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.221 7.976 -0.116 1.00 0.00 H new ATOM 421 N ARG A 23 17.458 9.548 -2.339 1.00 0.00 N ATOM 422 CA ARG A 23 17.092 10.914 -2.669 1.00 0.00 C ATOM 423 C ARG A 23 16.019 10.928 -3.759 1.00 0.00 C ATOM 424 O ARG A 23 16.105 11.703 -4.710 1.00 0.00 O ATOM 425 CB ARG A 23 18.308 11.708 -3.151 1.00 0.00 C ATOM 426 CG ARG A 23 17.962 13.189 -3.328 1.00 0.00 C ATOM 427 CD ARG A 23 18.415 13.697 -4.698 1.00 0.00 C ATOM 428 NE ARG A 23 18.437 15.177 -4.706 1.00 0.00 N ATOM 429 CZ ARG A 23 17.372 15.948 -5.012 1.00 0.00 C ATOM 430 NH1 ARG A 23 16.189 15.384 -5.337 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.504 17.261 -4.987 1.00 0.00 N ATOM 0 H ARG A 23 18.174 9.141 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 23 16.702 11.380 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.122 11.604 -2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.663 11.298 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 23 16.887 13.330 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.440 13.774 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.407 13.309 -4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.741 13.331 -5.472 1.00 0.00 H new ATOM 0 HE ARG A 23 19.312 15.643 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.095 14.368 -5.353 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.389 15.974 -5.567 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.401 17.679 -4.739 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.709 17.858 -5.216 1.00 0.00 H new ATOM 444 N ASP A 24 15.031 10.062 -3.583 1.00 0.00 N ATOM 445 CA ASP A 24 13.942 9.965 -4.540 1.00 0.00 C ATOM 446 C ASP A 24 12.624 10.306 -3.841 1.00 0.00 C ATOM 447 O ASP A 24 12.046 11.365 -4.081 1.00 0.00 O ATOM 448 CB ASP A 24 13.826 8.546 -5.101 1.00 0.00 C ATOM 449 CG ASP A 24 14.630 8.288 -6.377 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.541 7.447 -6.399 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.284 9.004 -7.392 1.00 0.00 O ATOM 0 H ASP A 24 14.962 9.422 -2.792 1.00 0.00 H new ATOM 0 HA ASP A 24 14.146 10.659 -5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.151 7.841 -4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.776 8.336 -5.302 1.00 0.00 H new ATOM 457 N ILE A 25 12.186 9.388 -2.991 1.00 0.00 N ATOM 458 CA ILE A 25 10.947 9.578 -2.256 1.00 0.00 C ATOM 459 C ILE A 25 10.961 8.697 -1.006 1.00 0.00 C ATOM 460 O ILE A 25 10.925 9.203 0.115 1.00 0.00 O ATOM 461 CB ILE A 25 9.742 9.335 -3.168 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.461 10.558 -4.042 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.516 8.918 -2.353 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.057 10.382 -5.440 1.00 0.00 C ATOM 0 H ILE A 25 12.668 8.510 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 25 10.858 10.610 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 25 9.980 8.509 -3.838 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.385 10.715 -4.119 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.880 11.448 -3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.673 8.751 -3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.735 7.999 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.265 9.707 -1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.843 11.266 -6.041 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.136 10.250 -5.361 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.617 9.505 -5.915 1.00 0.00 H new ATOM 476 N ILE A 26 11.012 7.394 -1.239 1.00 0.00 N ATOM 477 CA ILE A 26 11.032 6.438 -0.146 1.00 0.00 C ATOM 478 C ILE A 26 11.713 5.149 -0.612 1.00 0.00 C ATOM 479 O ILE A 26 11.293 4.053 -0.246 1.00 0.00 O ATOM 480 CB ILE A 26 9.620 6.223 0.402 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.197 7.386 1.303 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.509 4.875 1.118 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.222 8.314 0.577 1.00 0.00 C ATOM 0 H ILE A 26 11.040 6.978 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 26 11.618 6.825 0.687 1.00 0.00 H new ATOM 0 HB ILE A 26 8.928 6.200 -0.440 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.730 6.998 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.077 7.949 1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.495 4.747 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.738 4.071 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.214 4.845 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.937 9.132 1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.701 8.719 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.333 7.754 0.289 1.00 0.00 H new ATOM 495 N GLN A 27 12.754 5.324 -1.412 1.00 0.00 N ATOM 496 CA GLN A 27 13.498 4.190 -1.932 1.00 0.00 C ATOM 497 C GLN A 27 12.543 3.051 -2.295 1.00 0.00 C ATOM 498 O GLN A 27 12.883 1.879 -2.142 1.00 0.00 O ATOM 499 CB GLN A 27 14.554 3.721 -0.929 1.00 0.00 C ATOM 500 CG GLN A 27 15.136 2.366 -1.338 1.00 0.00 C ATOM 501 CD GLN A 27 16.621 2.275 -0.977 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.245 3.238 -0.564 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.148 1.067 -1.156 1.00 0.00 N ATOM 0 H GLN A 27 13.100 6.235 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 27 14.018 4.505 -2.837 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.353 4.460 -0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.110 3.645 0.063 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.588 1.566 -0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.009 2.221 -2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.568 0.304 -1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.132 0.903 -0.944 1.00 0.00 H new ATOM 512 N ARG A 28 11.367 3.436 -2.769 1.00 0.00 N ATOM 513 CA ARG A 28 10.361 2.461 -3.155 1.00 0.00 C ATOM 514 C ARG A 28 9.286 3.123 -4.019 1.00 0.00 C ATOM 515 O ARG A 28 9.371 3.103 -5.247 1.00 0.00 O ATOM 516 CB ARG A 28 9.701 1.834 -1.926 1.00 0.00 C ATOM 517 CG ARG A 28 8.273 1.385 -2.239 1.00 0.00 C ATOM 518 CD ARG A 28 7.946 0.065 -1.537 1.00 0.00 C ATOM 519 NE ARG A 28 6.571 -0.362 -1.877 1.00 0.00 N ATOM 520 CZ ARG A 28 5.810 -1.158 -1.095 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.285 -1.619 0.081 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.594 -1.478 -1.498 1.00 0.00 N ATOM 0 H ARG A 28 11.088 4.409 -2.894 1.00 0.00 H new ATOM 0 HA ARG A 28 10.860 1.677 -3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.289 0.980 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.688 2.555 -1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.569 2.154 -1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.153 1.268 -3.316 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.659 -0.703 -1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.042 0.184 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 28 6.173 -0.035 -2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.225 -1.367 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.704 -2.220 0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.242 -1.125 -2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.006 -2.078 -0.919 1.00 0.00 H new ATOM 535 N MET A 29 8.298 3.695 -3.346 1.00 0.00 N ATOM 536 CA MET A 29 7.208 4.361 -4.037 1.00 0.00 C ATOM 537 C MET A 29 7.734 5.231 -5.181 1.00 0.00 C ATOM 538 O MET A 29 6.967 5.669 -6.036 1.00 0.00 O ATOM 539 CB MET A 29 6.432 5.232 -3.048 1.00 0.00 C ATOM 540 CG MET A 29 7.337 5.706 -1.908 1.00 0.00 C ATOM 541 SD MET A 29 6.874 4.899 -0.384 1.00 0.00 S ATOM 542 CE MET A 29 5.367 5.781 -0.013 1.00 0.00 C ATOM 0 H MET A 29 8.230 3.711 -2.328 1.00 0.00 H new ATOM 0 HA MET A 29 6.551 3.600 -4.457 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.014 6.094 -3.568 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.593 4.667 -2.641 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.378 5.486 -2.144 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.257 6.787 -1.795 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.289 5.932 1.064 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.379 6.749 -0.515 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.512 5.202 -0.361 1.00 0.00 H new ATOM 552 N HIS A 30 9.040 5.457 -5.156 1.00 0.00 N ATOM 553 CA HIS A 30 9.678 6.268 -6.180 1.00 0.00 C ATOM 554 C HIS A 30 9.692 5.503 -7.505 1.00 0.00 C ATOM 555 O HIS A 30 9.754 6.108 -8.575 1.00 0.00 O ATOM 556 CB HIS A 30 11.073 6.708 -5.733 1.00 0.00 C ATOM 557 CG HIS A 30 12.113 5.616 -5.805 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.645 5.012 -4.679 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.713 5.027 -6.878 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.525 4.101 -5.069 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.567 4.112 -6.432 1.00 0.00 N ATOM 0 H HIS A 30 9.673 5.093 -4.444 1.00 0.00 H new ATOM 0 HA HIS A 30 9.105 7.182 -6.335 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.395 7.544 -6.353 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.016 7.075 -4.708 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.526 5.264 -7.915 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.107 3.462 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.157 3.516 -7.013 1.00 0.00 H new ATOM 569 N LEU A 31 9.634 4.185 -7.391 1.00 0.00 N ATOM 570 CA LEU A 31 9.641 3.330 -8.566 1.00 0.00 C ATOM 571 C LEU A 31 8.472 3.714 -9.476 1.00 0.00 C ATOM 572 O LEU A 31 7.920 4.807 -9.356 1.00 0.00 O ATOM 573 CB LEU A 31 9.643 1.857 -8.158 1.00 0.00 C ATOM 574 CG LEU A 31 8.273 1.234 -7.881 1.00 0.00 C ATOM 575 CD1 LEU A 31 8.389 -0.276 -7.668 1.00 0.00 C ATOM 576 CD2 LEU A 31 7.584 1.928 -6.704 1.00 0.00 C ATOM 0 H LEU A 31 9.582 3.687 -6.502 1.00 0.00 H new ATOM 0 HA LEU A 31 10.556 3.478 -9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.128 1.283 -8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.256 1.750 -7.263 1.00 0.00 H new ATOM 0 HG LEU A 31 7.645 1.387 -8.758 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.401 -0.693 -7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.808 -0.738 -8.562 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.041 -0.474 -6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.612 1.467 -6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.201 1.828 -5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.447 2.985 -6.934 1.00 0.00 H new ATOM 588 N ARG A 32 8.130 2.794 -10.366 1.00 0.00 N ATOM 589 CA ARG A 32 7.037 3.023 -11.296 1.00 0.00 C ATOM 590 C ARG A 32 6.844 1.802 -12.198 1.00 0.00 C ATOM 591 O ARG A 32 6.202 1.893 -13.244 1.00 0.00 O ATOM 592 CB ARG A 32 7.302 4.253 -12.166 1.00 0.00 C ATOM 593 CG ARG A 32 6.036 4.681 -12.911 1.00 0.00 C ATOM 594 CD ARG A 32 5.425 5.935 -12.280 1.00 0.00 C ATOM 595 NE ARG A 32 6.212 7.128 -12.664 1.00 0.00 N ATOM 596 CZ ARG A 32 6.181 8.301 -11.996 1.00 0.00 C ATOM 597 NH1 ARG A 32 5.402 8.449 -10.904 1.00 0.00 N ATOM 598 NH2 ARG A 32 6.924 9.304 -12.428 1.00 0.00 N ATOM 0 H ARG A 32 8.590 1.889 -10.463 1.00 0.00 H new ATOM 0 HA ARG A 32 6.134 3.194 -10.710 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.657 5.074 -11.543 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.093 4.032 -12.883 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.273 4.875 -13.957 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.308 3.870 -12.894 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.391 6.050 -12.607 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.407 5.835 -11.195 1.00 0.00 H new ATOM 0 HE ARG A 32 6.815 7.060 -13.484 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.830 7.671 -10.576 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.385 9.339 -10.406 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.510 9.186 -13.255 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.912 10.197 -11.935 1.00 0.00 H new ATOM 611 N GLN A 33 7.411 0.688 -11.761 1.00 0.00 N ATOM 612 CA GLN A 33 7.309 -0.550 -12.515 1.00 0.00 C ATOM 613 C GLN A 33 5.881 -0.743 -13.028 1.00 0.00 C ATOM 614 O GLN A 33 5.653 -1.492 -13.977 1.00 0.00 O ATOM 615 CB GLN A 33 7.754 -1.745 -11.671 1.00 0.00 C ATOM 616 CG GLN A 33 6.577 -2.332 -10.888 1.00 0.00 C ATOM 617 CD GLN A 33 6.504 -1.737 -9.480 1.00 0.00 C ATOM 618 OE1 GLN A 33 6.385 -0.412 -9.459 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 6.550 -2.434 -8.481 1.00 0.00 N flip ATOM 0 H GLN A 33 7.943 0.616 -10.894 1.00 0.00 H new ATOM 0 HA GLN A 33 7.977 -0.485 -13.374 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.184 -2.511 -12.317 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.537 -1.435 -10.979 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.646 -2.133 -11.420 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.682 -3.415 -10.824 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.642 -3.446 -8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.496 -2.005 -7.557 1.00 0.00 H new ATOM 628 N TYR A 34 4.954 -0.053 -12.378 1.00 0.00 N ATOM 629 CA TYR A 34 3.554 -0.139 -12.757 1.00 0.00 C ATOM 630 C TYR A 34 3.342 0.355 -14.190 1.00 0.00 C ATOM 631 O TYR A 34 2.276 0.152 -14.769 1.00 0.00 O ATOM 632 CB TYR A 34 2.800 0.782 -11.796 1.00 0.00 C ATOM 633 CG TYR A 34 2.251 0.072 -10.557 1.00 0.00 C ATOM 634 CD1 TYR A 34 1.298 -0.916 -10.693 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.709 0.421 -9.303 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.781 -1.584 -9.527 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.192 -0.247 -8.136 1.00 0.00 C ATOM 638 CZ TYR A 34 1.253 -1.216 -8.306 1.00 0.00 C ATOM 639 OH TYR A 34 0.765 -1.847 -7.204 1.00 0.00 O ATOM 0 H TYR A 34 5.146 0.568 -11.592 1.00 0.00 H new ATOM 0 HA TYR A 34 3.206 -1.171 -12.707 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.467 1.583 -11.478 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.973 1.250 -12.331 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.939 -1.189 -11.675 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.455 1.195 -9.196 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.035 -2.360 -9.620 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.542 0.016 -7.149 1.00 0.00 H new ATOM 0 HH TYR A 34 1.193 -1.482 -6.402 1.00 0.00 H new ATOM 649 N GLU A 35 4.374 0.995 -14.720 1.00 0.00 N ATOM 650 CA GLU A 35 4.315 1.520 -16.073 1.00 0.00 C ATOM 651 C GLU A 35 4.512 0.393 -17.089 1.00 0.00 C ATOM 652 O GLU A 35 4.978 -0.690 -16.737 1.00 0.00 O ATOM 653 CB GLU A 35 5.348 2.630 -16.277 1.00 0.00 C ATOM 654 CG GLU A 35 4.699 3.882 -16.869 1.00 0.00 C ATOM 655 CD GLU A 35 5.724 5.006 -17.033 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.599 6.059 -16.390 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.679 4.755 -17.863 1.00 0.00 O ATOM 0 H GLU A 35 5.256 1.162 -14.236 1.00 0.00 H new ATOM 0 HA GLU A 35 3.328 1.955 -16.230 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.816 2.875 -15.324 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.139 2.278 -16.940 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.257 3.644 -17.837 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.888 4.216 -16.222 1.00 0.00 H new ATOM 665 N LEU A 36 4.147 0.686 -18.329 1.00 0.00 N ATOM 666 CA LEU A 36 4.279 -0.289 -19.398 1.00 0.00 C ATOM 667 C LEU A 36 3.182 -1.346 -19.255 1.00 0.00 C ATOM 668 O LEU A 36 2.607 -1.787 -20.249 1.00 0.00 O ATOM 669 CB LEU A 36 5.693 -0.871 -19.421 1.00 0.00 C ATOM 670 CG LEU A 36 5.801 -2.363 -19.743 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.503 -3.213 -18.506 1.00 0.00 C ATOM 672 CD2 LEU A 36 4.901 -2.734 -20.924 1.00 0.00 C ATOM 0 H LEU A 36 3.760 1.585 -18.617 1.00 0.00 H new ATOM 0 HA LEU A 36 4.140 0.188 -20.368 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.280 -0.318 -20.155 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.152 -0.696 -18.448 1.00 0.00 H new ATOM 0 HG LEU A 36 6.828 -2.576 -20.040 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.586 -4.269 -18.762 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.217 -2.973 -17.719 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.492 -3.003 -18.155 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.996 -3.800 -21.133 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.864 -2.503 -20.678 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.201 -2.164 -21.803 1.00 0.00 H new ATOM 684 N LEU A 37 2.924 -1.722 -18.010 1.00 0.00 N ATOM 685 CA LEU A 37 1.906 -2.718 -17.725 1.00 0.00 C ATOM 686 C LEU A 37 0.660 -2.422 -18.561 1.00 0.00 C ATOM 687 O LEU A 37 -0.415 -2.178 -18.014 1.00 0.00 O ATOM 688 CB LEU A 37 1.635 -2.793 -16.222 1.00 0.00 C ATOM 689 CG LEU A 37 2.020 -4.104 -15.535 1.00 0.00 C ATOM 690 CD1 LEU A 37 1.681 -4.062 -14.043 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.375 -5.301 -16.236 1.00 0.00 C ATOM 0 H LEU A 37 3.403 -1.354 -17.188 1.00 0.00 H new ATOM 0 HA LEU A 37 2.254 -3.710 -18.012 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.173 -1.979 -15.735 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.572 -2.617 -16.056 1.00 0.00 H new ATOM 0 HG LEU A 37 3.100 -4.227 -15.616 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.965 -5.006 -13.579 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.226 -3.246 -13.569 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.610 -3.904 -13.918 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.665 -6.220 -15.727 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.290 -5.198 -16.208 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.709 -5.339 -17.273 1.00 0.00 H new