USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 39 MET CE :methyl 156:sc= -2.94! (180deg=-3.09!) USER MOD Set 1.2: A 61 MET CE :methyl -113:sc= -0.111 (180deg=-0.0393) USER MOD Single : A 35 GLN : amide:sc= -0.436 X(o=-0.44,f=0) USER MOD Single : A 37 THR OG1 : rot -89:sc= 0.489 USER MOD Single : A 44 ASN : amide:sc= -2.92 K(o=-2.9,f=-7.9!) USER MOD Single : A 47 THR OG1 : rot 85:sc= 0.094 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.696 K(o=-0.7,f=-1.2) USER MOD Single : A 53 ASN : amide:sc= -5.77! C(o=-5.8!,f=-14!) USER MOD Single : A 54 HIS : no HD1:sc= -0.0718 X(o=-0.072,f=-0.0039) USER MOD Single : A 55 MET CE :methyl -115:sc= -7.54! (180deg=-9.8!) USER MOD Single : A 56 SER OG : rot 130:sc= -0.333 USER MOD Single : A 59 GLN : amide:sc= -0.0105 X(o=-0.011,f=-0.11) USER MOD Single : A 67 HIS : no HD1:sc= -16.4! C(o=-16!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 377 N VAL A 28 11.803 -5.072 6.160 1.00 0.00 N ATOM 378 CA VAL A 28 10.582 -5.096 5.373 1.00 0.00 C ATOM 379 C VAL A 28 10.425 -6.474 4.726 1.00 0.00 C ATOM 380 O VAL A 28 11.388 -7.234 4.635 1.00 0.00 O ATOM 381 CB VAL A 28 10.594 -3.955 4.354 1.00 0.00 C ATOM 382 CG1 VAL A 28 9.310 -3.949 3.522 1.00 0.00 C ATOM 383 CG2 VAL A 28 10.807 -2.606 5.044 1.00 0.00 C ATOM 0 HA VAL A 28 9.713 -4.935 6.011 1.00 0.00 H new ATOM 0 HB VAL A 28 11.431 -4.120 3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 28 9.344 -3.128 2.806 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.219 -4.894 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.451 -3.820 4.180 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.811 -1.812 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.001 -2.430 5.756 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.761 -2.614 5.571 1.00 0.00 H new ATOM 393 N ASP A 29 9.204 -6.753 4.295 1.00 0.00 N ATOM 394 CA ASP A 29 8.908 -8.026 3.660 1.00 0.00 C ATOM 395 C ASP A 29 9.294 -7.955 2.181 1.00 0.00 C ATOM 396 O ASP A 29 8.946 -6.998 1.490 1.00 0.00 O ATOM 397 CB ASP A 29 7.415 -8.350 3.744 1.00 0.00 C ATOM 398 CG ASP A 29 7.082 -9.839 3.863 1.00 0.00 C ATOM 399 OD1 ASP A 29 7.492 -10.587 2.949 1.00 0.00 O ATOM 400 OD2 ASP A 29 6.426 -10.195 4.865 1.00 0.00 O ATOM 0 H ASP A 29 8.408 -6.120 4.373 1.00 0.00 H new ATOM 0 HA ASP A 29 9.474 -8.800 4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.993 -7.829 4.604 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.922 -7.953 2.857 1.00 0.00 H new ATOM 405 N GLU A 30 10.007 -8.980 1.738 1.00 0.00 N ATOM 406 CA GLU A 30 10.444 -9.045 0.354 1.00 0.00 C ATOM 407 C GLU A 30 9.307 -9.548 -0.538 1.00 0.00 C ATOM 408 O GLU A 30 9.081 -9.012 -1.623 1.00 0.00 O ATOM 409 CB GLU A 30 11.684 -9.930 0.211 1.00 0.00 C ATOM 410 CG GLU A 30 11.312 -11.412 0.282 1.00 0.00 C ATOM 411 CD GLU A 30 12.560 -12.285 0.420 1.00 0.00 C ATOM 412 OE1 GLU A 30 13.184 -12.216 1.502 1.00 0.00 O ATOM 413 OE2 GLU A 30 12.863 -13.002 -0.558 1.00 0.00 O ATOM 0 H GLU A 30 10.293 -9.772 2.313 1.00 0.00 H new ATOM 0 HA GLU A 30 10.716 -8.040 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.177 -9.720 -0.738 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.397 -9.692 1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.648 -11.584 1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.763 -11.696 -0.616 1.00 0.00 H new ATOM 420 N ALA A 31 8.621 -10.570 -0.049 1.00 0.00 N ATOM 421 CA ALA A 31 7.513 -11.151 -0.788 1.00 0.00 C ATOM 422 C ALA A 31 6.581 -10.034 -1.262 1.00 0.00 C ATOM 423 O ALA A 31 6.284 -9.931 -2.451 1.00 0.00 O ATOM 424 CB ALA A 31 6.795 -12.177 0.091 1.00 0.00 C ATOM 0 H ALA A 31 8.811 -11.011 0.851 1.00 0.00 H new ATOM 0 HA ALA A 31 7.874 -11.676 -1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.964 -12.613 -0.463 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.493 -12.964 0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.416 -11.686 0.987 1.00 0.00 H new ATOM 430 N ALA A 32 6.145 -9.226 -0.306 1.00 0.00 N ATOM 431 CA ALA A 32 5.252 -8.120 -0.611 1.00 0.00 C ATOM 432 C ALA A 32 5.972 -7.126 -1.524 1.00 0.00 C ATOM 433 O ALA A 32 5.478 -6.798 -2.602 1.00 0.00 O ATOM 434 CB ALA A 32 4.775 -7.476 0.692 1.00 0.00 C ATOM 0 H ALA A 32 6.393 -9.315 0.679 1.00 0.00 H new ATOM 0 HA ALA A 32 4.369 -8.474 -1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.105 -6.647 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.245 -8.216 1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.634 -7.105 1.251 1.00 0.00 H new ATOM 440 N LEU A 33 7.127 -6.674 -1.059 1.00 0.00 N ATOM 441 CA LEU A 33 7.920 -5.724 -1.821 1.00 0.00 C ATOM 442 C LEU A 33 7.885 -6.108 -3.301 1.00 0.00 C ATOM 443 O LEU A 33 7.726 -5.247 -4.166 1.00 0.00 O ATOM 444 CB LEU A 33 9.334 -5.622 -1.245 1.00 0.00 C ATOM 445 CG LEU A 33 10.279 -4.652 -1.955 1.00 0.00 C ATOM 446 CD1 LEU A 33 9.800 -3.207 -1.800 1.00 0.00 C ATOM 447 CD2 LEU A 33 11.719 -4.834 -1.470 1.00 0.00 C ATOM 0 H LEU A 33 7.533 -6.948 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 33 7.496 -4.723 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 33 9.258 -5.324 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 33 9.784 -6.615 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 33 10.267 -4.883 -3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 33 10.490 -2.538 -2.314 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.805 -3.105 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.763 -2.947 -0.742 1.00 0.00 H new ATOM 0 HD21 LEU A 33 12.370 -4.132 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.768 -4.647 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 33 12.046 -5.853 -1.676 1.00 0.00 H new ATOM 459 N ARG A 34 8.037 -7.401 -3.548 1.00 0.00 N ATOM 460 CA ARG A 34 8.025 -7.909 -4.909 1.00 0.00 C ATOM 461 C ARG A 34 6.722 -7.520 -5.610 1.00 0.00 C ATOM 462 O ARG A 34 6.745 -6.965 -6.707 1.00 0.00 O ATOM 463 CB ARG A 34 8.171 -9.432 -4.930 1.00 0.00 C ATOM 464 CG ARG A 34 9.072 -9.881 -6.082 1.00 0.00 C ATOM 465 CD ARG A 34 10.118 -10.888 -5.600 1.00 0.00 C ATOM 466 NE ARG A 34 10.111 -12.082 -6.474 1.00 0.00 N ATOM 467 CZ ARG A 34 10.789 -13.209 -6.212 1.00 0.00 C ATOM 468 NH1 ARG A 34 11.531 -13.301 -5.100 1.00 0.00 N ATOM 469 NH2 ARG A 34 10.724 -14.243 -7.061 1.00 0.00 N ATOM 0 H ARG A 34 8.169 -8.112 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 34 8.871 -7.466 -5.435 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.588 -9.774 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.189 -9.894 -5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 34 8.466 -10.330 -6.869 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.570 -9.015 -6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.107 -10.429 -5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.908 -11.179 -4.571 1.00 0.00 H new ATOM 0 HE ARG A 34 9.556 -12.046 -7.329 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.580 -12.514 -4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.047 -14.158 -4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.159 -14.173 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 34 11.240 -15.100 -6.861 1.00 0.00 H new ATOM 483 N GLN A 35 5.616 -7.825 -4.947 1.00 0.00 N ATOM 484 CA GLN A 35 4.306 -7.514 -5.492 1.00 0.00 C ATOM 485 C GLN A 35 4.257 -6.058 -5.958 1.00 0.00 C ATOM 486 O GLN A 35 3.789 -5.769 -7.058 1.00 0.00 O ATOM 487 CB GLN A 35 3.204 -7.800 -4.470 1.00 0.00 C ATOM 488 CG GLN A 35 3.295 -9.237 -3.953 1.00 0.00 C ATOM 489 CD GLN A 35 1.983 -9.988 -4.186 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.557 -10.212 -5.307 1.00 0.00 O ATOM 491 NE2 GLN A 35 1.368 -10.362 -3.067 1.00 0.00 N ATOM 0 H GLN A 35 5.601 -8.285 -4.037 1.00 0.00 H new ATOM 0 HA GLN A 35 4.131 -8.157 -6.354 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.287 -7.104 -3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.228 -7.635 -4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.110 -9.757 -4.456 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.530 -9.230 -2.889 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.780 -10.142 -2.160 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.484 -10.869 -3.116 1.00 0.00 H new ATOM 500 N LEU A 36 4.747 -5.178 -5.097 1.00 0.00 N ATOM 501 CA LEU A 36 4.766 -3.758 -5.407 1.00 0.00 C ATOM 502 C LEU A 36 5.702 -3.511 -6.592 1.00 0.00 C ATOM 503 O LEU A 36 5.253 -3.139 -7.675 1.00 0.00 O ATOM 504 CB LEU A 36 5.121 -2.943 -4.162 1.00 0.00 C ATOM 505 CG LEU A 36 4.047 -2.877 -3.074 1.00 0.00 C ATOM 506 CD1 LEU A 36 4.668 -2.589 -1.706 1.00 0.00 C ATOM 507 CD2 LEU A 36 2.962 -1.860 -3.436 1.00 0.00 C ATOM 0 H LEU A 36 5.134 -5.421 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 36 3.774 -3.421 -5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.028 -3.361 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.357 -1.926 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 36 3.566 -3.853 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.883 -2.547 -0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.373 -3.381 -1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.191 -1.633 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.211 -1.833 -2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.411 -0.873 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.491 -2.150 -4.375 1.00 0.00 H new ATOM 519 N THR A 37 6.985 -3.728 -6.346 1.00 0.00 N ATOM 520 CA THR A 37 7.988 -3.533 -7.379 1.00 0.00 C ATOM 521 C THR A 37 7.536 -4.179 -8.690 1.00 0.00 C ATOM 522 O THR A 37 7.857 -3.688 -9.771 1.00 0.00 O ATOM 523 CB THR A 37 9.317 -4.084 -6.857 1.00 0.00 C ATOM 524 OG1 THR A 37 8.995 -5.395 -6.403 1.00 0.00 O ATOM 525 CG2 THR A 37 9.797 -3.360 -5.597 1.00 0.00 C ATOM 0 H THR A 37 7.353 -4.037 -5.446 1.00 0.00 H new ATOM 0 HA THR A 37 8.124 -2.475 -7.604 1.00 0.00 H new ATOM 0 HB THR A 37 10.076 -3.999 -7.635 1.00 0.00 H new ATOM 0 HG1 THR A 37 8.720 -5.357 -5.463 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.743 -3.790 -5.269 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.936 -2.301 -5.816 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.054 -3.473 -4.807 1.00 0.00 H new ATOM 533 N GLU A 38 6.798 -5.271 -8.551 1.00 0.00 N ATOM 534 CA GLU A 38 6.298 -5.989 -9.711 1.00 0.00 C ATOM 535 C GLU A 38 5.163 -5.205 -10.372 1.00 0.00 C ATOM 536 O GLU A 38 5.035 -5.205 -11.596 1.00 0.00 O ATOM 537 CB GLU A 38 5.841 -7.398 -9.328 1.00 0.00 C ATOM 538 CG GLU A 38 7.032 -8.353 -9.226 1.00 0.00 C ATOM 539 CD GLU A 38 6.718 -9.694 -9.892 1.00 0.00 C ATOM 540 OE1 GLU A 38 6.014 -9.664 -10.925 1.00 0.00 O ATOM 541 OE2 GLU A 38 7.188 -10.719 -9.353 1.00 0.00 O ATOM 0 H GLU A 38 6.534 -5.676 -7.653 1.00 0.00 H new ATOM 0 HA GLU A 38 7.111 -6.089 -10.430 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.313 -7.366 -8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.135 -7.770 -10.071 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.905 -7.903 -9.699 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.285 -8.514 -8.178 1.00 0.00 H new ATOM 548 N MET A 39 4.369 -4.555 -9.534 1.00 0.00 N ATOM 549 CA MET A 39 3.250 -3.768 -10.023 1.00 0.00 C ATOM 550 C MET A 39 3.736 -2.579 -10.854 1.00 0.00 C ATOM 551 O MET A 39 3.438 -2.486 -12.044 1.00 0.00 O ATOM 552 CB MET A 39 2.427 -3.259 -8.837 1.00 0.00 C ATOM 553 CG MET A 39 1.308 -4.241 -8.485 1.00 0.00 C ATOM 554 SD MET A 39 -0.275 -3.548 -8.931 1.00 0.00 S ATOM 555 CE MET A 39 -0.413 -2.269 -7.694 1.00 0.00 C ATOM 0 H MET A 39 4.478 -4.557 -8.520 1.00 0.00 H new ATOM 0 HA MET A 39 2.634 -4.404 -10.659 1.00 0.00 H new ATOM 0 HB2 MET A 39 3.076 -3.117 -7.973 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.999 -2.286 -9.077 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.462 -5.184 -9.010 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.330 -4.463 -7.418 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.084 -1.488 -8.052 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.811 -2.695 -6.773 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.571 -1.842 -7.501 1.00 0.00 H new ATOM 565 N GLY A 40 4.477 -1.700 -10.195 1.00 0.00 N ATOM 566 CA GLY A 40 5.007 -0.522 -10.859 1.00 0.00 C ATOM 567 C GLY A 40 5.348 0.572 -9.844 1.00 0.00 C ATOM 568 O GLY A 40 4.825 1.682 -9.924 1.00 0.00 O ATOM 0 H GLY A 40 4.723 -1.780 -9.208 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.900 -0.789 -11.425 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.277 -0.144 -11.575 1.00 0.00 H new ATOM 572 N PHE A 41 6.223 0.219 -8.914 1.00 0.00 N ATOM 573 CA PHE A 41 6.640 1.157 -7.885 1.00 0.00 C ATOM 574 C PHE A 41 8.117 0.964 -7.534 1.00 0.00 C ATOM 575 O PHE A 41 8.646 -0.141 -7.644 1.00 0.00 O ATOM 576 CB PHE A 41 5.791 0.867 -6.646 1.00 0.00 C ATOM 577 CG PHE A 41 4.312 1.224 -6.807 1.00 0.00 C ATOM 578 CD1 PHE A 41 3.945 2.512 -7.043 1.00 0.00 C ATOM 579 CD2 PHE A 41 3.364 0.253 -6.715 1.00 0.00 C ATOM 580 CE1 PHE A 41 2.573 2.843 -7.193 1.00 0.00 C ATOM 581 CE2 PHE A 41 1.992 0.584 -6.864 1.00 0.00 C ATOM 582 CZ PHE A 41 1.625 1.872 -7.101 1.00 0.00 C ATOM 0 H PHE A 41 6.655 -0.703 -8.851 1.00 0.00 H new ATOM 0 HA PHE A 41 6.509 2.180 -8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 41 5.874 -0.192 -6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.198 1.422 -5.801 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.698 3.283 -7.116 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.655 -0.770 -6.529 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.282 3.866 -7.380 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.239 -0.187 -6.789 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.581 2.124 -7.216 1.00 0.00 H new ATOM 592 N PRO A 42 8.757 2.085 -7.108 1.00 0.00 N ATOM 593 CA PRO A 42 10.162 2.051 -6.739 1.00 0.00 C ATOM 594 C PRO A 42 10.356 1.381 -5.378 1.00 0.00 C ATOM 595 O PRO A 42 9.657 1.703 -4.418 1.00 0.00 O ATOM 596 CB PRO A 42 10.609 3.503 -6.756 1.00 0.00 C ATOM 597 CG PRO A 42 9.337 4.332 -6.676 1.00 0.00 C ATOM 598 CD PRO A 42 8.163 3.411 -6.965 1.00 0.00 C ATOM 0 HA PRO A 42 10.763 1.456 -7.427 1.00 0.00 H new ATOM 0 HB2 PRO A 42 11.269 3.718 -5.916 1.00 0.00 H new ATOM 0 HB3 PRO A 42 11.166 3.729 -7.665 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.236 4.782 -5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.368 5.149 -7.397 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.434 3.433 -6.155 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.639 3.710 -7.873 1.00 0.00 H new ATOM 606 N GLU A 43 11.308 0.461 -5.337 1.00 0.00 N ATOM 607 CA GLU A 43 11.603 -0.258 -4.108 1.00 0.00 C ATOM 608 C GLU A 43 11.728 0.721 -2.939 1.00 0.00 C ATOM 609 O GLU A 43 11.082 0.546 -1.907 1.00 0.00 O ATOM 610 CB GLU A 43 12.871 -1.100 -4.257 1.00 0.00 C ATOM 611 CG GLU A 43 12.695 -2.475 -3.609 1.00 0.00 C ATOM 612 CD GLU A 43 13.761 -3.455 -4.104 1.00 0.00 C ATOM 613 OE1 GLU A 43 13.620 -3.911 -5.259 1.00 0.00 O ATOM 614 OE2 GLU A 43 14.692 -3.726 -3.315 1.00 0.00 O ATOM 0 H GLU A 43 11.886 0.196 -6.135 1.00 0.00 H new ATOM 0 HA GLU A 43 10.778 -0.939 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 43 13.110 -1.220 -5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 43 13.712 -0.582 -3.796 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.758 -2.381 -2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.703 -2.865 -3.838 1.00 0.00 H new ATOM 621 N ASN A 44 12.564 1.729 -3.139 1.00 0.00 N ATOM 622 CA ASN A 44 12.781 2.735 -2.113 1.00 0.00 C ATOM 623 C ASN A 44 11.441 3.105 -1.475 1.00 0.00 C ATOM 624 O ASN A 44 11.243 2.903 -0.277 1.00 0.00 O ATOM 625 CB ASN A 44 13.388 4.007 -2.710 1.00 0.00 C ATOM 626 CG ASN A 44 12.944 4.197 -4.162 1.00 0.00 C ATOM 627 OD1 ASN A 44 13.266 3.418 -5.043 1.00 0.00 O ATOM 628 ND2 ASN A 44 12.190 5.274 -4.360 1.00 0.00 N ATOM 0 H ASN A 44 13.099 1.871 -3.996 1.00 0.00 H new ATOM 0 HA ASN A 44 13.466 2.320 -1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 44 13.086 4.871 -2.118 1.00 0.00 H new ATOM 0 HB3 ASN A 44 14.476 3.952 -2.663 1.00 0.00 H new ATOM 0 HD21 ASN A 44 11.844 5.489 -5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 44 11.958 5.885 -3.577 1.00 0.00 H new ATOM 635 N ARG A 45 10.555 3.640 -2.302 1.00 0.00 N ATOM 636 CA ARG A 45 9.240 4.040 -1.833 1.00 0.00 C ATOM 637 C ARG A 45 8.456 2.819 -1.346 1.00 0.00 C ATOM 638 O ARG A 45 8.043 2.763 -0.189 1.00 0.00 O ATOM 639 CB ARG A 45 8.448 4.737 -2.941 1.00 0.00 C ATOM 640 CG ARG A 45 8.884 6.196 -3.091 1.00 0.00 C ATOM 641 CD ARG A 45 8.097 6.891 -4.205 1.00 0.00 C ATOM 642 NE ARG A 45 8.781 8.142 -4.602 1.00 0.00 N ATOM 643 CZ ARG A 45 8.488 8.840 -5.708 1.00 0.00 C ATOM 644 NH1 ARG A 45 7.522 8.413 -6.533 1.00 0.00 N ATOM 645 NH2 ARG A 45 9.160 9.965 -5.988 1.00 0.00 N ATOM 0 H ARG A 45 10.722 3.806 -3.294 1.00 0.00 H new ATOM 0 HA ARG A 45 9.381 4.739 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.595 4.211 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.383 4.693 -2.714 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.732 6.724 -2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.950 6.240 -3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.005 6.228 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.086 7.112 -3.864 1.00 0.00 H new ATOM 0 HE ARG A 45 9.522 8.495 -3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.010 7.557 -6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.299 8.944 -7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.895 10.290 -5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.937 10.496 -6.830 1.00 0.00 H new ATOM 659 N ALA A 46 8.275 1.871 -2.255 1.00 0.00 N ATOM 660 CA ALA A 46 7.548 0.655 -1.933 1.00 0.00 C ATOM 661 C ALA A 46 7.930 0.195 -0.524 1.00 0.00 C ATOM 662 O ALA A 46 7.061 -0.118 0.287 1.00 0.00 O ATOM 663 CB ALA A 46 7.839 -0.409 -2.993 1.00 0.00 C ATOM 0 H ALA A 46 8.619 1.921 -3.214 1.00 0.00 H new ATOM 0 HA ALA A 46 6.473 0.837 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.294 -1.322 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.523 -0.045 -3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.908 -0.620 -3.013 1.00 0.00 H new ATOM 669 N THR A 47 9.232 0.170 -0.278 1.00 0.00 N ATOM 670 CA THR A 47 9.740 -0.246 1.019 1.00 0.00 C ATOM 671 C THR A 47 9.169 0.643 2.125 1.00 0.00 C ATOM 672 O THR A 47 8.471 0.161 3.016 1.00 0.00 O ATOM 673 CB THR A 47 11.268 -0.231 0.955 1.00 0.00 C ATOM 674 OG1 THR A 47 11.599 -1.432 0.262 1.00 0.00 O ATOM 675 CG2 THR A 47 11.914 -0.405 2.331 1.00 0.00 C ATOM 0 H THR A 47 9.950 0.431 -0.954 1.00 0.00 H new ATOM 0 HA THR A 47 9.421 -1.259 1.263 1.00 0.00 H new ATOM 0 HB THR A 47 11.603 0.707 0.513 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.562 -1.273 -0.704 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.999 -0.387 2.228 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.598 0.406 2.987 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.606 -1.359 2.760 1.00 0.00 H new ATOM 683 N LYS A 48 9.487 1.926 2.033 1.00 0.00 N ATOM 684 CA LYS A 48 9.015 2.887 3.015 1.00 0.00 C ATOM 685 C LYS A 48 7.526 2.653 3.276 1.00 0.00 C ATOM 686 O LYS A 48 7.112 2.481 4.422 1.00 0.00 O ATOM 687 CB LYS A 48 9.345 4.313 2.571 1.00 0.00 C ATOM 688 CG LYS A 48 8.524 5.336 3.358 1.00 0.00 C ATOM 689 CD LYS A 48 8.932 6.765 2.994 1.00 0.00 C ATOM 690 CE LYS A 48 8.871 7.682 4.217 1.00 0.00 C ATOM 691 NZ LYS A 48 10.220 7.856 4.802 1.00 0.00 N ATOM 0 H LYS A 48 10.066 2.322 1.293 1.00 0.00 H new ATOM 0 HA LYS A 48 9.531 2.746 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.408 4.506 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.143 4.422 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.463 5.193 3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.664 5.175 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.942 6.765 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.273 7.148 2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.464 8.652 3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.197 7.260 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.161 8.481 5.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.595 6.930 5.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.853 8.279 4.094 1.00 0.00 H new ATOM 705 N ALA A 49 6.761 2.654 2.194 1.00 0.00 N ATOM 706 CA ALA A 49 5.326 2.444 2.292 1.00 0.00 C ATOM 707 C ALA A 49 5.055 1.183 3.114 1.00 0.00 C ATOM 708 O ALA A 49 4.379 1.240 4.140 1.00 0.00 O ATOM 709 CB ALA A 49 4.725 2.365 0.887 1.00 0.00 C ATOM 0 H ALA A 49 7.108 2.797 1.245 1.00 0.00 H new ATOM 0 HA ALA A 49 4.849 3.280 2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 49 3.649 2.207 0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.920 3.296 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.177 1.535 0.344 1.00 0.00 H new ATOM 715 N LEU A 50 5.595 0.073 2.632 1.00 0.00 N ATOM 716 CA LEU A 50 5.419 -1.200 3.310 1.00 0.00 C ATOM 717 C LEU A 50 5.621 -1.005 4.814 1.00 0.00 C ATOM 718 O LEU A 50 4.851 -1.524 5.620 1.00 0.00 O ATOM 719 CB LEU A 50 6.334 -2.263 2.699 1.00 0.00 C ATOM 720 CG LEU A 50 5.694 -3.179 1.654 1.00 0.00 C ATOM 721 CD1 LEU A 50 6.762 -3.920 0.846 1.00 0.00 C ATOM 722 CD2 LEU A 50 4.698 -4.141 2.304 1.00 0.00 C ATOM 0 H LEU A 50 6.154 0.029 1.780 1.00 0.00 H new ATOM 0 HA LEU A 50 4.403 -1.569 3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.185 -1.761 2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.726 -2.883 3.505 1.00 0.00 H new ATOM 0 HG LEU A 50 5.133 -2.559 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.280 -4.564 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.398 -3.197 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.370 -4.527 1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.258 -4.781 1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.215 -4.758 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.911 -3.571 2.798 1.00 0.00 H new ATOM 734 N GLN A 51 6.662 -0.255 5.146 1.00 0.00 N ATOM 735 CA GLN A 51 6.975 0.015 6.539 1.00 0.00 C ATOM 736 C GLN A 51 5.838 0.800 7.196 1.00 0.00 C ATOM 737 O GLN A 51 5.515 0.573 8.361 1.00 0.00 O ATOM 738 CB GLN A 51 8.304 0.763 6.666 1.00 0.00 C ATOM 739 CG GLN A 51 9.446 -0.037 6.038 1.00 0.00 C ATOM 740 CD GLN A 51 10.705 0.030 6.905 1.00 0.00 C ATOM 741 OE1 GLN A 51 10.651 0.025 8.124 1.00 0.00 O ATOM 742 NE2 GLN A 51 11.838 0.093 6.211 1.00 0.00 N ATOM 0 H GLN A 51 7.299 0.174 4.475 1.00 0.00 H new ATOM 0 HA GLN A 51 7.080 -0.937 7.060 1.00 0.00 H new ATOM 0 HB2 GLN A 51 8.226 1.735 6.179 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.521 0.949 7.718 1.00 0.00 H new ATOM 0 HG2 GLN A 51 9.141 -1.076 5.913 1.00 0.00 H new ATOM 0 HG3 GLN A 51 9.664 0.353 5.044 1.00 0.00 H new ATOM 0 HE21 GLN A 51 11.812 0.093 5.191 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.733 0.141 6.698 1.00 0.00 H new ATOM 751 N LEU A 52 5.263 1.707 6.420 1.00 0.00 N ATOM 752 CA LEU A 52 4.169 2.527 6.913 1.00 0.00 C ATOM 753 C LEU A 52 2.838 1.887 6.514 1.00 0.00 C ATOM 754 O LEU A 52 1.788 2.521 6.607 1.00 0.00 O ATOM 755 CB LEU A 52 4.325 3.972 6.434 1.00 0.00 C ATOM 756 CG LEU A 52 5.537 4.732 6.976 1.00 0.00 C ATOM 757 CD1 LEU A 52 5.939 5.868 6.033 1.00 0.00 C ATOM 758 CD2 LEU A 52 5.280 5.231 8.399 1.00 0.00 C ATOM 0 H LEU A 52 5.534 1.892 5.454 1.00 0.00 H new ATOM 0 HA LEU A 52 4.187 2.573 8.002 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.380 3.969 5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.425 4.523 6.706 1.00 0.00 H new ATOM 0 HG LEU A 52 6.379 4.042 7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.803 6.392 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.193 5.457 5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.108 6.565 5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.157 5.768 8.760 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.419 5.900 8.400 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.080 4.381 9.052 1.00 0.00 H new ATOM 770 N ASN A 53 2.925 0.639 6.077 1.00 0.00 N ATOM 771 CA ASN A 53 1.741 -0.094 5.664 1.00 0.00 C ATOM 772 C ASN A 53 1.742 -1.472 6.327 1.00 0.00 C ATOM 773 O ASN A 53 1.286 -2.450 5.736 1.00 0.00 O ATOM 774 CB ASN A 53 1.721 -0.298 4.148 1.00 0.00 C ATOM 775 CG ASN A 53 1.246 0.966 3.429 1.00 0.00 C ATOM 776 OD1 ASN A 53 0.189 1.006 2.821 1.00 0.00 O ATOM 777 ND2 ASN A 53 2.084 1.994 3.533 1.00 0.00 N ATOM 0 H ASN A 53 3.798 0.117 6.000 1.00 0.00 H new ATOM 0 HA ASN A 53 0.866 0.484 5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.719 -0.565 3.801 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.064 -1.131 3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.857 2.884 3.088 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.953 1.893 4.057 1.00 0.00 H new ATOM 784 N HIS A 54 2.259 -1.507 7.546 1.00 0.00 N ATOM 785 CA HIS A 54 2.326 -2.749 8.296 1.00 0.00 C ATOM 786 C HIS A 54 2.684 -3.899 7.353 1.00 0.00 C ATOM 787 O HIS A 54 2.272 -5.038 7.572 1.00 0.00 O ATOM 788 CB HIS A 54 1.022 -2.993 9.060 1.00 0.00 C ATOM 789 CG HIS A 54 1.219 -3.569 10.442 1.00 0.00 C ATOM 790 ND1 HIS A 54 0.323 -3.359 11.476 1.00 0.00 N ATOM 791 CD2 HIS A 54 2.216 -4.349 10.949 1.00 0.00 C ATOM 792 CE1 HIS A 54 0.772 -3.989 12.552 1.00 0.00 C ATOM 793 NE2 HIS A 54 1.945 -4.602 12.223 1.00 0.00 N ATOM 0 H HIS A 54 2.636 -0.694 8.033 1.00 0.00 H new ATOM 0 HA HIS A 54 3.113 -2.683 9.047 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.480 -2.051 9.144 1.00 0.00 H new ATOM 0 HB3 HIS A 54 0.395 -3.671 8.481 1.00 0.00 H new ATOM 0 HD2 HIS A 54 3.080 -4.701 10.405 1.00 0.00 H new ATOM 0 HE1 HIS A 54 0.293 -4.013 13.520 1.00 0.00 H new ATOM 0 HE2 HIS A 54 2.519 -5.163 12.853 1.00 0.00 H new ATOM 801 N MET A 55 3.448 -3.562 6.325 1.00 0.00 N ATOM 802 CA MET A 55 3.867 -4.553 5.347 1.00 0.00 C ATOM 803 C MET A 55 2.672 -5.068 4.542 1.00 0.00 C ATOM 804 O MET A 55 2.417 -6.270 4.503 1.00 0.00 O ATOM 805 CB MET A 55 4.542 -5.724 6.064 1.00 0.00 C ATOM 806 CG MET A 55 5.544 -5.224 7.107 1.00 0.00 C ATOM 807 SD MET A 55 7.181 -5.157 6.398 1.00 0.00 S ATOM 808 CE MET A 55 7.398 -3.388 6.288 1.00 0.00 C ATOM 0 H MET A 55 3.788 -2.617 6.147 1.00 0.00 H new ATOM 0 HA MET A 55 4.569 -4.083 4.659 1.00 0.00 H new ATOM 0 HB2 MET A 55 3.787 -6.343 6.548 1.00 0.00 H new ATOM 0 HB3 MET A 55 5.053 -6.355 5.337 1.00 0.00 H new ATOM 0 HG2 MET A 55 5.251 -4.235 7.460 1.00 0.00 H new ATOM 0 HG3 MET A 55 5.541 -5.886 7.973 1.00 0.00 H new ATOM 0 HE1 MET A 55 7.467 -3.094 5.241 1.00 0.00 H new ATOM 0 HE2 MET A 55 6.547 -2.888 6.750 1.00 0.00 H new ATOM 0 HE3 MET A 55 8.313 -3.101 6.807 1.00 0.00 H new ATOM 818 N SER A 56 1.972 -4.131 3.919 1.00 0.00 N ATOM 819 CA SER A 56 0.810 -4.475 3.117 1.00 0.00 C ATOM 820 C SER A 56 1.119 -4.270 1.632 1.00 0.00 C ATOM 821 O SER A 56 1.719 -3.264 1.253 1.00 0.00 O ATOM 822 CB SER A 56 -0.407 -3.643 3.525 1.00 0.00 C ATOM 823 OG SER A 56 -1.291 -4.371 4.374 1.00 0.00 O ATOM 0 H SER A 56 2.187 -3.135 3.953 1.00 0.00 H new ATOM 0 HA SER A 56 0.574 -5.525 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.074 -2.740 4.037 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.944 -3.323 2.632 1.00 0.00 H new ATOM 0 HG SER A 56 -1.502 -3.833 5.165 1.00 0.00 H new ATOM 829 N VAL A 57 0.697 -5.238 0.833 1.00 0.00 N ATOM 830 CA VAL A 57 0.922 -5.176 -0.601 1.00 0.00 C ATOM 831 C VAL A 57 -0.053 -4.174 -1.223 1.00 0.00 C ATOM 832 O VAL A 57 0.342 -3.342 -2.038 1.00 0.00 O ATOM 833 CB VAL A 57 0.810 -6.575 -1.210 1.00 0.00 C ATOM 834 CG1 VAL A 57 0.272 -6.509 -2.641 1.00 0.00 C ATOM 835 CG2 VAL A 57 2.154 -7.303 -1.162 1.00 0.00 C ATOM 0 H VAL A 57 0.200 -6.070 1.151 1.00 0.00 H new ATOM 0 HA VAL A 57 1.931 -4.823 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 57 0.099 -7.145 -0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.202 -7.517 -3.050 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.716 -6.050 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.946 -5.913 -3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.046 -8.295 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.895 -6.736 -1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.479 -7.398 -0.126 1.00 0.00 H new ATOM 845 N PRO A 58 -1.342 -4.289 -0.803 1.00 0.00 N ATOM 846 CA PRO A 58 -2.376 -3.404 -1.310 1.00 0.00 C ATOM 847 C PRO A 58 -2.261 -2.012 -0.684 1.00 0.00 C ATOM 848 O PRO A 58 -2.010 -1.032 -1.384 1.00 0.00 O ATOM 849 CB PRO A 58 -3.687 -4.098 -0.976 1.00 0.00 C ATOM 850 CG PRO A 58 -3.357 -5.111 0.108 1.00 0.00 C ATOM 851 CD PRO A 58 -1.846 -5.263 0.161 1.00 0.00 C ATOM 0 HA PRO A 58 -2.294 -3.232 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.431 -3.381 -0.628 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -4.104 -4.589 -1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -3.741 -4.777 1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.829 -6.069 -0.109 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.463 -5.064 1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.540 -6.276 -0.102 1.00 0.00 H new ATOM 859 N GLN A 59 -2.450 -1.970 0.627 1.00 0.00 N ATOM 860 CA GLN A 59 -2.371 -0.715 1.354 1.00 0.00 C ATOM 861 C GLN A 59 -1.208 0.130 0.829 1.00 0.00 C ATOM 862 O GLN A 59 -1.380 1.311 0.530 1.00 0.00 O ATOM 863 CB GLN A 59 -2.235 -0.960 2.858 1.00 0.00 C ATOM 864 CG GLN A 59 -3.358 -1.865 3.370 1.00 0.00 C ATOM 865 CD GLN A 59 -4.260 -1.116 4.354 1.00 0.00 C ATOM 866 OE1 GLN A 59 -3.807 -0.494 5.301 1.00 0.00 O ATOM 867 NE2 GLN A 59 -5.557 -1.210 4.077 1.00 0.00 N ATOM 0 H GLN A 59 -2.658 -2.785 1.204 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.298 -0.164 1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -1.269 -1.418 3.070 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -2.259 -0.008 3.389 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.951 -2.226 2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.930 -2.741 3.858 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.868 -1.747 3.268 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.241 -0.745 4.674 1.00 0.00 H new ATOM 876 N ALA A 60 -0.051 -0.507 0.734 1.00 0.00 N ATOM 877 CA ALA A 60 1.139 0.171 0.250 1.00 0.00 C ATOM 878 C ALA A 60 0.796 0.953 -1.019 1.00 0.00 C ATOM 879 O ALA A 60 1.108 2.137 -1.127 1.00 0.00 O ATOM 880 CB ALA A 60 2.253 -0.853 0.021 1.00 0.00 C ATOM 0 H ALA A 60 0.088 -1.486 0.984 1.00 0.00 H new ATOM 0 HA ALA A 60 1.500 0.886 0.989 1.00 0.00 H new ATOM 0 HB1 ALA A 60 3.146 -0.344 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.480 -1.359 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 60 1.927 -1.586 -0.717 1.00 0.00 H new ATOM 886 N MET A 61 0.157 0.258 -1.949 1.00 0.00 N ATOM 887 CA MET A 61 -0.232 0.872 -3.207 1.00 0.00 C ATOM 888 C MET A 61 -0.866 2.245 -2.974 1.00 0.00 C ATOM 889 O MET A 61 -0.318 3.264 -3.390 1.00 0.00 O ATOM 890 CB MET A 61 -1.230 -0.035 -3.930 1.00 0.00 C ATOM 891 CG MET A 61 -1.083 0.089 -5.448 1.00 0.00 C ATOM 892 SD MET A 61 -2.694 0.130 -6.217 1.00 0.00 S ATOM 893 CE MET A 61 -3.231 -1.542 -5.898 1.00 0.00 C ATOM 0 H MET A 61 -0.101 -0.724 -1.856 1.00 0.00 H new ATOM 0 HA MET A 61 0.661 1.004 -3.817 1.00 0.00 H new ATOM 0 HB2 MET A 61 -1.070 -1.070 -3.629 1.00 0.00 H new ATOM 0 HB3 MET A 61 -2.246 0.229 -3.637 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.530 0.995 -5.695 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.507 -0.751 -5.836 1.00 0.00 H new ATOM 0 HE1 MET A 61 -3.303 -2.087 -6.839 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.511 -2.037 -5.247 1.00 0.00 H new ATOM 0 HE3 MET A 61 -4.207 -1.524 -5.413 1.00 0.00 H new ATOM 903 N GLU A 62 -2.012 2.227 -2.309 1.00 0.00 N ATOM 904 CA GLU A 62 -2.726 3.458 -2.015 1.00 0.00 C ATOM 905 C GLU A 62 -1.777 4.488 -1.400 1.00 0.00 C ATOM 906 O GLU A 62 -1.701 5.624 -1.866 1.00 0.00 O ATOM 907 CB GLU A 62 -3.920 3.193 -1.095 1.00 0.00 C ATOM 908 CG GLU A 62 -5.221 3.107 -1.895 1.00 0.00 C ATOM 909 CD GLU A 62 -6.020 4.407 -1.785 1.00 0.00 C ATOM 910 OE1 GLU A 62 -5.392 5.475 -1.950 1.00 0.00 O ATOM 911 OE2 GLU A 62 -7.241 4.303 -1.538 1.00 0.00 O ATOM 0 H GLU A 62 -2.464 1.379 -1.965 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.113 3.863 -2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.763 2.263 -0.548 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.996 3.989 -0.354 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.996 2.902 -2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.822 2.275 -1.530 1.00 0.00 H new ATOM 918 N TRP A 63 -1.077 4.055 -0.361 1.00 0.00 N ATOM 919 CA TRP A 63 -0.137 4.926 0.323 1.00 0.00 C ATOM 920 C TRP A 63 0.810 5.514 -0.725 1.00 0.00 C ATOM 921 O TRP A 63 1.150 6.695 -0.666 1.00 0.00 O ATOM 922 CB TRP A 63 0.596 4.174 1.436 1.00 0.00 C ATOM 923 CG TRP A 63 1.572 5.041 2.234 1.00 0.00 C ATOM 924 CD1 TRP A 63 1.442 5.488 3.490 1.00 0.00 C ATOM 925 CD2 TRP A 63 2.842 5.550 1.775 1.00 0.00 C ATOM 926 NE1 TRP A 63 2.530 6.245 3.873 1.00 0.00 N ATOM 927 CE2 TRP A 63 3.409 6.284 2.797 1.00 0.00 C ATOM 928 CE3 TRP A 63 3.491 5.396 0.537 1.00 0.00 C ATOM 929 CZ2 TRP A 63 4.651 6.921 2.686 1.00 0.00 C ATOM 930 CZ3 TRP A 63 4.731 6.039 0.442 1.00 0.00 C ATOM 931 CH2 TRP A 63 5.315 6.781 1.462 1.00 0.00 C ATOM 0 H TRP A 63 -1.142 3.112 0.023 1.00 0.00 H new ATOM 0 HA TRP A 63 -0.659 5.744 0.819 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -0.140 3.750 2.119 1.00 0.00 H new ATOM 0 HB3 TRP A 63 1.143 3.339 0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 63 0.592 5.282 4.124 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.665 6.694 4.779 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.066 4.827 -0.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 5.074 7.490 3.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.272 5.952 -0.489 1.00 0.00 H new ATOM 0 HH2 TRP A 63 6.277 7.248 1.311 1.00 0.00 H new ATOM 942 N LEU A 64 1.210 4.664 -1.659 1.00 0.00 N ATOM 943 CA LEU A 64 2.111 5.085 -2.718 1.00 0.00 C ATOM 944 C LEU A 64 1.389 6.077 -3.632 1.00 0.00 C ATOM 945 O LEU A 64 1.990 7.040 -4.106 1.00 0.00 O ATOM 946 CB LEU A 64 2.677 3.870 -3.455 1.00 0.00 C ATOM 947 CG LEU A 64 3.812 3.125 -2.749 1.00 0.00 C ATOM 948 CD1 LEU A 64 3.986 1.718 -3.324 1.00 0.00 C ATOM 949 CD2 LEU A 64 5.112 3.931 -2.801 1.00 0.00 C ATOM 0 H LEU A 64 0.926 3.685 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 64 2.973 5.605 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.863 3.167 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.036 4.197 -4.431 1.00 0.00 H new ATOM 0 HG LEU A 64 3.545 3.012 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.799 1.211 -2.805 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.063 1.154 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.221 1.786 -4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.903 3.379 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 64 5.396 4.097 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.964 4.892 -2.308 1.00 0.00 H new ATOM 961 N ILE A 65 0.110 5.808 -3.851 1.00 0.00 N ATOM 962 CA ILE A 65 -0.700 6.665 -4.700 1.00 0.00 C ATOM 963 C ILE A 65 -0.894 8.019 -4.013 1.00 0.00 C ATOM 964 O ILE A 65 -0.956 9.052 -4.677 1.00 0.00 O ATOM 965 CB ILE A 65 -2.011 5.969 -5.068 1.00 0.00 C ATOM 966 CG1 ILE A 65 -1.748 4.687 -5.861 1.00 0.00 C ATOM 967 CG2 ILE A 65 -2.947 6.921 -5.815 1.00 0.00 C ATOM 968 CD1 ILE A 65 -2.769 3.604 -5.508 1.00 0.00 C ATOM 0 H ILE A 65 -0.385 5.009 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.191 6.856 -5.645 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.514 5.680 -4.145 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.793 4.900 -6.929 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -0.742 4.325 -5.651 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -3.872 6.401 -6.065 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.173 7.780 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.464 7.262 -6.731 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -2.559 2.704 -6.086 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -2.704 3.376 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.772 3.960 -5.742 1.00 0.00 H new ATOM 980 N GLU A 66 -0.985 7.968 -2.692 1.00 0.00 N ATOM 981 CA GLU A 66 -1.171 9.178 -1.909 1.00 0.00 C ATOM 982 C GLU A 66 0.169 9.887 -1.701 1.00 0.00 C ATOM 983 O GLU A 66 0.405 10.953 -2.268 1.00 0.00 O ATOM 984 CB GLU A 66 -1.839 8.865 -0.568 1.00 0.00 C ATOM 985 CG GLU A 66 -3.224 9.509 -0.482 1.00 0.00 C ATOM 986 CD GLU A 66 -3.114 11.017 -0.251 1.00 0.00 C ATOM 987 OE1 GLU A 66 -2.373 11.658 -1.026 1.00 0.00 O ATOM 988 OE2 GLU A 66 -3.774 11.495 0.697 1.00 0.00 O ATOM 0 H GLU A 66 -0.933 7.109 -2.145 1.00 0.00 H new ATOM 0 HA GLU A 66 -1.832 9.847 -2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.928 7.786 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.214 9.228 0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -3.776 9.318 -1.402 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -3.791 9.054 0.330 1.00 0.00 H new ATOM 995 N HIS A 67 1.011 9.267 -0.887 1.00 0.00 N ATOM 996 CA HIS A 67 2.320 9.826 -0.598 1.00 0.00 C ATOM 997 C HIS A 67 3.004 10.234 -1.905 1.00 0.00 C ATOM 998 O HIS A 67 3.877 11.101 -1.909 1.00 0.00 O ATOM 999 CB HIS A 67 3.158 8.849 0.229 1.00 0.00 C ATOM 1000 CG HIS A 67 2.899 8.924 1.715 1.00 0.00 C ATOM 1001 ND1 HIS A 67 3.822 9.435 2.611 1.00 0.00 N ATOM 1002 CD2 HIS A 67 1.814 8.549 2.451 1.00 0.00 C ATOM 1003 CE1 HIS A 67 3.305 9.364 3.829 1.00 0.00 C ATOM 1004 NE2 HIS A 67 2.061 8.814 3.728 1.00 0.00 N ATOM 0 H HIS A 67 0.812 8.383 -0.419 1.00 0.00 H new ATOM 0 HA HIS A 67 2.209 10.724 0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.958 7.834 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 67 4.214 9.045 0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.907 8.111 2.061 1.00 0.00 H new ATOM 0 HE1 HIS A 67 3.785 9.685 4.742 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.425 8.636 4.506 1.00 0.00 H new