USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 45 GLN :FLIP amide:sc= -0.138 F(o=-3.4,f=-1.6) USER MOD Set 1.2: A 48 GLN : amide:sc= -0.0992 K(o=-1.6,f=-3.3) USER MOD Set 1.3: A 68 TYR OH : rot 180:sc= -1.33 USER MOD Set 2.1: A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 44 GLN : amide:sc= -0.068 X(o=-0.068,f=-0.4) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= -0.0578 (180deg=-0.0578) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.88 K(o=-0.88,f=-2.6!) USER MOD Single : A 51 TYR OH : rot 148:sc= 0.223 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -110:sc= 0.44 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 THR OG1 : rot 13:sc= 0.612 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 HIS : no HE2:sc= -10.4! C(o=-10!,f=-13!) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.467 -4.119 4.816 1.00 0.00 N ATOM 379 CA ALA A 27 -5.763 -2.761 5.237 1.00 0.00 C ATOM 380 C ALA A 27 -5.531 -2.616 6.737 1.00 0.00 C ATOM 381 O ALA A 27 -5.258 -1.520 7.227 1.00 0.00 O ATOM 382 CB ALA A 27 -7.196 -2.391 4.891 1.00 0.00 C ATOM 0 HA ALA A 27 -5.095 -2.082 4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.397 -1.370 5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.341 -2.465 3.813 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.880 -3.073 5.396 1.00 0.00 H new ATOM 388 N SER A 28 -5.634 -3.732 7.469 1.00 0.00 N ATOM 389 CA SER A 28 -5.429 -3.714 8.916 1.00 0.00 C ATOM 390 C SER A 28 -4.113 -3.027 9.267 1.00 0.00 C ATOM 391 O SER A 28 -4.006 -2.355 10.293 1.00 0.00 O ATOM 392 CB SER A 28 -5.440 -5.140 9.474 1.00 0.00 C ATOM 393 OG SER A 28 -6.679 -5.435 10.093 1.00 0.00 O ATOM 0 H SER A 28 -5.856 -4.650 7.084 1.00 0.00 H new ATOM 0 HA SER A 28 -6.246 -3.151 9.368 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.254 -5.851 8.669 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.632 -5.258 10.196 1.00 0.00 H new ATOM 0 HG SER A 28 -6.662 -6.351 10.440 1.00 0.00 H new ATOM 399 N GLU A 29 -3.117 -3.197 8.405 1.00 0.00 N ATOM 400 CA GLU A 29 -1.807 -2.589 8.620 1.00 0.00 C ATOM 401 C GLU A 29 -1.924 -1.071 8.719 1.00 0.00 C ATOM 402 O GLU A 29 -1.361 -0.454 9.624 1.00 0.00 O ATOM 403 CB GLU A 29 -0.851 -2.966 7.486 1.00 0.00 C ATOM 404 CG GLU A 29 -1.423 -2.724 6.099 1.00 0.00 C ATOM 405 CD GLU A 29 -0.907 -1.444 5.470 1.00 0.00 C ATOM 406 OE1 GLU A 29 0.321 -1.216 5.509 1.00 0.00 O ATOM 407 OE2 GLU A 29 -1.729 -0.670 4.939 1.00 0.00 O ATOM 0 H GLU A 29 -3.190 -3.750 7.551 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.408 -2.969 9.561 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.070 -2.394 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.586 -4.019 7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.173 -3.567 5.455 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.510 -2.681 6.161 1.00 0.00 H new ATOM 414 N ASP A 30 -2.662 -0.476 7.786 1.00 0.00 N ATOM 415 CA ASP A 30 -2.855 0.972 7.767 1.00 0.00 C ATOM 416 C ASP A 30 -3.439 1.457 9.088 1.00 0.00 C ATOM 417 O ASP A 30 -2.977 2.444 9.659 1.00 0.00 O ATOM 418 CB ASP A 30 -3.774 1.370 6.609 1.00 0.00 C ATOM 419 CG ASP A 30 -3.053 2.184 5.552 1.00 0.00 C ATOM 420 OD1 ASP A 30 -1.915 1.817 5.193 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.626 3.191 5.085 1.00 0.00 O ATOM 0 H ASP A 30 -3.137 -0.974 7.033 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.882 1.444 7.626 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.188 0.471 6.152 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.614 1.946 6.997 1.00 0.00 H new ATOM 426 N GLU A 31 -4.454 0.751 9.569 1.00 0.00 N ATOM 427 CA GLU A 31 -5.099 1.101 10.826 1.00 0.00 C ATOM 428 C GLU A 31 -4.103 1.026 11.978 1.00 0.00 C ATOM 429 O GLU A 31 -4.223 1.751 12.965 1.00 0.00 O ATOM 430 CB GLU A 31 -6.284 0.172 11.097 1.00 0.00 C ATOM 431 CG GLU A 31 -7.064 0.528 12.352 1.00 0.00 C ATOM 432 CD GLU A 31 -7.078 -0.596 13.370 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.292 -1.759 12.967 1.00 0.00 O ATOM 434 OE2 GLU A 31 -6.877 -0.313 14.570 1.00 0.00 O ATOM 0 H GLU A 31 -4.848 -0.068 9.106 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.466 2.124 10.747 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.958 0.198 10.241 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.920 -0.852 11.184 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.628 1.418 12.806 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.089 0.779 12.079 1.00 0.00 H new ATOM 441 N ALA A 32 -3.117 0.149 11.843 1.00 0.00 N ATOM 442 CA ALA A 32 -2.101 -0.009 12.870 1.00 0.00 C ATOM 443 C ALA A 32 -1.123 1.158 12.841 1.00 0.00 C ATOM 444 O ALA A 32 -0.569 1.540 13.872 1.00 0.00 O ATOM 445 CB ALA A 32 -1.364 -1.329 12.694 1.00 0.00 C ATOM 0 H ALA A 32 -3.001 -0.461 11.034 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.595 -0.018 13.842 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.607 -1.430 13.472 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.073 -2.154 12.768 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.884 -1.350 11.716 1.00 0.00 H new ATOM 451 N ILE A 33 -0.921 1.731 11.656 1.00 0.00 N ATOM 452 CA ILE A 33 -0.014 2.864 11.516 1.00 0.00 C ATOM 453 C ILE A 33 -0.625 4.119 12.123 1.00 0.00 C ATOM 454 O ILE A 33 0.032 4.839 12.873 1.00 0.00 O ATOM 455 CB ILE A 33 0.360 3.155 10.048 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.395 1.867 9.220 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.703 3.867 9.993 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.960 2.051 7.828 1.00 0.00 C ATOM 0 H ILE A 33 -1.368 1.432 10.789 1.00 0.00 H new ATOM 0 HA ILE A 33 0.896 2.589 12.049 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.404 3.802 9.616 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.991 1.123 9.748 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.617 1.469 9.142 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.964 4.071 8.955 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.640 4.806 10.543 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.469 3.235 10.442 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.952 1.096 7.303 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.352 2.771 7.281 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.984 2.419 7.897 1.00 0.00 H new ATOM 470 N ILE A 34 -1.889 4.369 11.801 1.00 0.00 N ATOM 471 CA ILE A 34 -2.583 5.536 12.327 1.00 0.00 C ATOM 472 C ILE A 34 -2.695 5.444 13.842 1.00 0.00 C ATOM 473 O ILE A 34 -2.519 6.436 14.552 1.00 0.00 O ATOM 474 CB ILE A 34 -3.989 5.699 11.717 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.817 4.430 11.919 1.00 0.00 C ATOM 476 CG2 ILE A 34 -3.889 6.040 10.237 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.584 4.409 13.224 1.00 0.00 C ATOM 0 H ILE A 34 -2.450 3.783 11.183 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.994 6.411 12.051 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.492 6.519 12.229 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.520 4.329 11.092 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.155 3.565 11.882 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.890 6.152 9.821 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.339 6.973 10.115 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.366 5.240 9.714 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.148 3.480 13.299 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.885 4.478 14.058 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.271 5.254 13.256 1.00 0.00 H new ATOM 489 N LYS A 35 -2.967 4.241 14.336 1.00 0.00 N ATOM 490 CA LYS A 35 -3.078 4.018 15.770 1.00 0.00 C ATOM 491 C LYS A 35 -1.721 4.213 16.431 1.00 0.00 C ATOM 492 O LYS A 35 -1.628 4.688 17.563 1.00 0.00 O ATOM 493 CB LYS A 35 -3.608 2.612 16.056 1.00 0.00 C ATOM 494 CG LYS A 35 -4.109 2.428 17.480 1.00 0.00 C ATOM 495 CD LYS A 35 -3.302 1.377 18.228 1.00 0.00 C ATOM 496 CE LYS A 35 -3.029 1.796 19.662 1.00 0.00 C ATOM 497 NZ LYS A 35 -1.583 1.685 20.007 1.00 0.00 N ATOM 0 H LYS A 35 -3.114 3.409 13.765 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.782 4.741 16.182 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.420 2.391 15.363 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.817 1.888 15.862 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.052 3.378 18.012 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.159 2.136 17.462 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.842 0.430 18.222 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.357 1.208 17.712 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.360 2.824 19.809 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.613 1.173 20.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.438 1.980 20.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.273 0.699 19.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.028 2.299 19.377 1.00 0.00 H new ATOM 511 N GLY A 36 -0.666 3.852 15.704 1.00 0.00 N ATOM 512 CA GLY A 36 0.678 4.005 16.221 1.00 0.00 C ATOM 513 C GLY A 36 1.117 5.454 16.232 1.00 0.00 C ATOM 514 O GLY A 36 1.733 5.919 17.190 1.00 0.00 O ATOM 0 H GLY A 36 -0.721 3.456 14.766 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.725 3.604 17.233 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.369 3.421 15.614 1.00 0.00 H new ATOM 518 N LEU A 37 0.789 6.170 15.160 1.00 0.00 N ATOM 519 CA LEU A 37 1.141 7.580 15.044 1.00 0.00 C ATOM 520 C LEU A 37 0.347 8.418 16.044 1.00 0.00 C ATOM 521 O LEU A 37 0.755 9.519 16.411 1.00 0.00 O ATOM 522 CB LEU A 37 0.876 8.076 13.619 1.00 0.00 C ATOM 523 CG LEU A 37 2.124 8.235 12.746 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.901 7.610 11.376 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.496 9.703 12.607 1.00 0.00 C ATOM 0 H LEU A 37 0.280 5.796 14.359 1.00 0.00 H new ATOM 0 HA LEU A 37 2.203 7.688 15.267 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.195 7.380 13.129 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.365 9.037 13.674 1.00 0.00 H new ATOM 0 HG LEU A 37 2.950 7.715 13.231 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.798 7.733 10.770 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.684 6.548 11.492 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.061 8.101 10.884 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.385 9.796 11.983 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.671 10.245 12.145 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.699 10.122 13.593 1.00 0.00 H new ATOM 537 N ALA A 38 -0.795 7.889 16.478 1.00 0.00 N ATOM 538 CA ALA A 38 -1.647 8.590 17.429 1.00 0.00 C ATOM 539 C ALA A 38 -1.144 8.428 18.859 1.00 0.00 C ATOM 540 O ALA A 38 -1.369 9.293 19.706 1.00 0.00 O ATOM 541 CB ALA A 38 -3.075 8.083 17.319 1.00 0.00 C ATOM 0 H ALA A 38 -1.149 6.978 16.185 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.618 9.652 17.184 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.705 8.613 18.034 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.446 8.257 16.309 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.100 7.015 17.535 1.00 0.00 H new ATOM 547 N ARG A 39 -0.478 7.310 19.130 1.00 0.00 N ATOM 548 CA ARG A 39 0.036 7.039 20.467 1.00 0.00 C ATOM 549 C ARG A 39 1.517 7.375 20.582 1.00 0.00 C ATOM 550 O ARG A 39 1.907 8.251 21.355 1.00 0.00 O ATOM 551 CB ARG A 39 -0.193 5.570 20.833 1.00 0.00 C ATOM 552 CG ARG A 39 -1.653 5.150 20.773 1.00 0.00 C ATOM 553 CD ARG A 39 -2.171 4.730 22.140 1.00 0.00 C ATOM 554 NE ARG A 39 -2.570 5.878 22.950 1.00 0.00 N ATOM 555 CZ ARG A 39 -3.340 5.791 24.033 1.00 0.00 C ATOM 556 NH1 ARG A 39 -3.796 4.613 24.439 1.00 0.00 N ATOM 557 NH2 ARG A 39 -3.656 6.886 24.712 1.00 0.00 N ATOM 0 H ARG A 39 -0.282 6.580 18.445 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.507 7.678 21.163 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.386 4.941 20.157 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.187 5.391 21.839 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.255 5.976 20.393 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.766 4.324 20.071 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.022 4.061 22.015 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.398 4.168 22.664 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.239 6.801 22.669 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.557 3.768 23.921 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.385 4.553 25.269 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.309 7.795 24.405 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.246 6.819 25.542 1.00 0.00 H new ATOM 571 N PHE A 40 2.336 6.671 19.817 1.00 0.00 N ATOM 572 CA PHE A 40 3.781 6.892 19.844 1.00 0.00 C ATOM 573 C PHE A 40 4.243 7.666 18.617 1.00 0.00 C ATOM 574 O PHE A 40 3.979 7.272 17.481 1.00 0.00 O ATOM 575 CB PHE A 40 4.538 5.562 19.941 1.00 0.00 C ATOM 576 CG PHE A 40 3.895 4.428 19.191 1.00 0.00 C ATOM 577 CD1 PHE A 40 2.843 3.721 19.748 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.350 4.069 17.934 1.00 0.00 C ATOM 579 CE1 PHE A 40 2.254 2.676 19.062 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.767 3.023 17.244 1.00 0.00 C ATOM 581 CZ PHE A 40 2.717 2.325 17.810 1.00 0.00 C ATOM 0 H PHE A 40 2.031 5.943 19.171 1.00 0.00 H new ATOM 0 HA PHE A 40 4.004 7.486 20.730 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.550 5.705 19.562 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.627 5.284 20.991 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.479 3.989 20.729 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.170 4.612 17.487 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.432 2.134 19.505 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.131 2.752 16.264 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.260 1.507 17.274 1.00 0.00 H new ATOM 591 N THR A 41 4.933 8.776 18.858 1.00 0.00 N ATOM 592 CA THR A 41 5.435 9.618 17.780 1.00 0.00 C ATOM 593 C THR A 41 6.535 10.548 18.282 1.00 0.00 C ATOM 594 O THR A 41 6.276 11.696 18.640 1.00 0.00 O ATOM 595 CB THR A 41 4.292 10.434 17.180 1.00 0.00 C ATOM 596 OG1 THR A 41 3.377 10.831 18.185 1.00 0.00 O ATOM 597 CG2 THR A 41 3.516 9.680 16.123 1.00 0.00 C ATOM 0 H THR A 41 5.157 9.114 19.794 1.00 0.00 H new ATOM 0 HA THR A 41 5.859 8.973 17.010 1.00 0.00 H new ATOM 0 HB THR A 41 4.765 11.299 16.715 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.653 11.354 17.781 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.718 10.314 15.736 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.186 9.402 15.309 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.084 8.780 16.561 1.00 0.00 H new ATOM 605 N LYS A 42 7.764 10.040 18.306 1.00 0.00 N ATOM 606 CA LYS A 42 8.914 10.819 18.765 1.00 0.00 C ATOM 607 C LYS A 42 8.925 12.214 18.139 1.00 0.00 C ATOM 608 O LYS A 42 9.238 13.199 18.806 1.00 0.00 O ATOM 609 CB LYS A 42 10.217 10.086 18.434 1.00 0.00 C ATOM 610 CG LYS A 42 10.373 9.754 16.959 1.00 0.00 C ATOM 611 CD LYS A 42 11.787 9.300 16.638 1.00 0.00 C ATOM 612 CE LYS A 42 11.810 8.327 15.470 1.00 0.00 C ATOM 613 NZ LYS A 42 13.188 7.842 15.179 1.00 0.00 N ATOM 0 H LYS A 42 7.991 9.090 18.012 1.00 0.00 H new ATOM 0 HA LYS A 42 8.831 10.933 19.846 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.060 10.701 18.750 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.261 9.163 19.012 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.667 8.970 16.685 1.00 0.00 H new ATOM 0 HG3 LYS A 42 10.126 10.630 16.359 1.00 0.00 H new ATOM 0 HD2 LYS A 42 12.404 10.167 16.402 1.00 0.00 H new ATOM 0 HD3 LYS A 42 12.226 8.826 17.516 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.165 7.477 15.693 1.00 0.00 H new ATOM 0 HE3 LYS A 42 11.401 8.813 14.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 13.161 7.181 14.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 13.798 8.650 14.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 13.569 7.355 16.016 1.00 0.00 H new ATOM 627 N GLY A 43 8.579 12.288 16.857 1.00 0.00 N ATOM 628 CA GLY A 43 8.553 13.568 16.171 1.00 0.00 C ATOM 629 C GLY A 43 9.546 13.640 15.026 1.00 0.00 C ATOM 630 O GLY A 43 9.266 14.245 13.991 1.00 0.00 O ATOM 0 H GLY A 43 8.317 11.487 16.282 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.549 13.750 15.787 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.770 14.363 16.885 1.00 0.00 H new ATOM 634 N GLN A 44 10.711 13.022 15.210 1.00 0.00 N ATOM 635 CA GLN A 44 11.747 13.021 14.179 1.00 0.00 C ATOM 636 C GLN A 44 11.184 12.572 12.833 1.00 0.00 C ATOM 637 O GLN A 44 11.698 12.943 11.778 1.00 0.00 O ATOM 638 CB GLN A 44 12.905 12.111 14.592 1.00 0.00 C ATOM 639 CG GLN A 44 14.274 12.667 14.234 1.00 0.00 C ATOM 640 CD GLN A 44 15.105 11.697 13.418 1.00 0.00 C ATOM 641 OE1 GLN A 44 15.062 10.486 13.638 1.00 0.00 O ATOM 642 NE2 GLN A 44 15.871 12.225 12.470 1.00 0.00 N ATOM 0 H GLN A 44 10.961 12.517 16.060 1.00 0.00 H new ATOM 0 HA GLN A 44 12.115 14.041 14.071 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.860 11.945 15.668 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.781 11.139 14.114 1.00 0.00 H new ATOM 0 HG2 GLN A 44 14.150 13.593 13.673 1.00 0.00 H new ATOM 0 HG3 GLN A 44 14.810 12.918 15.149 1.00 0.00 H new ATOM 0 HE21 GLN A 44 15.876 13.234 12.322 1.00 0.00 H new ATOM 0 HE22 GLN A 44 16.454 11.621 11.890 1.00 0.00 H new ATOM 651 N GLN A 45 10.125 11.770 12.880 1.00 0.00 N ATOM 652 CA GLN A 45 9.488 11.271 11.667 1.00 0.00 C ATOM 653 C GLN A 45 8.046 10.860 11.947 1.00 0.00 C ATOM 654 O GLN A 45 7.107 11.477 11.445 1.00 0.00 O ATOM 655 CB GLN A 45 10.275 10.082 11.109 1.00 0.00 C ATOM 656 CG GLN A 45 10.786 10.304 9.693 1.00 0.00 C ATOM 657 CD GLN A 45 12.233 9.885 9.523 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.598 8.758 10.123 1.00 0.00 O flip ATOM 659 NE2 GLN A 45 13.015 10.567 8.861 1.00 0.00 N flip ATOM 0 H GLN A 45 9.690 11.452 13.746 1.00 0.00 H new ATOM 0 HA GLN A 45 9.482 12.071 10.927 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.121 9.877 11.764 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.639 9.197 11.123 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.165 9.743 8.994 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.684 11.358 9.435 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.692 11.426 8.417 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.986 10.273 8.757 1.00 0.00 H new ATOM 668 N ARG A 46 7.887 9.807 12.754 1.00 0.00 N ATOM 669 CA ARG A 46 6.574 9.278 13.130 1.00 0.00 C ATOM 670 C ARG A 46 6.091 8.252 12.113 1.00 0.00 C ATOM 671 O ARG A 46 5.487 7.242 12.473 1.00 0.00 O ATOM 672 CB ARG A 46 5.537 10.400 13.277 1.00 0.00 C ATOM 673 CG ARG A 46 6.038 11.596 14.070 1.00 0.00 C ATOM 674 CD ARG A 46 5.543 12.907 13.477 1.00 0.00 C ATOM 675 NE ARG A 46 4.136 13.149 13.787 1.00 0.00 N ATOM 676 CZ ARG A 46 3.688 13.463 15.000 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.532 13.577 16.017 1.00 0.00 N ATOM 678 NH2 ARG A 46 2.391 13.665 15.195 1.00 0.00 N ATOM 0 H ARG A 46 8.668 9.296 13.166 1.00 0.00 H new ATOM 0 HA ARG A 46 6.686 8.789 14.098 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.234 10.734 12.285 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.648 9.999 13.764 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.703 11.514 15.104 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.128 11.592 14.087 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.146 13.730 13.861 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.679 12.890 12.396 1.00 0.00 H new ATOM 0 HE ARG A 46 3.457 13.073 13.029 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.530 13.424 15.871 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.183 13.818 16.945 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.739 13.579 14.416 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.046 13.906 16.124 1.00 0.00 H new ATOM 692 N PHE A 47 6.361 8.517 10.842 1.00 0.00 N ATOM 693 CA PHE A 47 5.953 7.616 9.772 1.00 0.00 C ATOM 694 C PHE A 47 6.850 6.385 9.720 1.00 0.00 C ATOM 695 O PHE A 47 6.368 5.252 9.697 1.00 0.00 O ATOM 696 CB PHE A 47 5.985 8.343 8.428 1.00 0.00 C ATOM 697 CG PHE A 47 5.190 9.617 8.417 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.836 9.602 8.126 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.798 10.831 8.697 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.102 10.773 8.115 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.069 12.005 8.687 1.00 0.00 C ATOM 702 CZ PHE A 47 3.720 11.977 8.396 1.00 0.00 C ATOM 0 H PHE A 47 6.861 9.348 10.526 1.00 0.00 H new ATOM 0 HA PHE A 47 4.934 7.288 9.977 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.020 8.568 8.170 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.601 7.678 7.655 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.348 8.664 7.905 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.853 10.860 8.926 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.047 10.747 7.887 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.555 12.944 8.907 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.149 12.894 8.388 1.00 0.00 H new ATOM 712 N GLN A 48 8.157 6.612 9.706 1.00 0.00 N ATOM 713 CA GLN A 48 9.116 5.517 9.664 1.00 0.00 C ATOM 714 C GLN A 48 9.141 4.764 10.990 1.00 0.00 C ATOM 715 O GLN A 48 9.135 3.533 11.019 1.00 0.00 O ATOM 716 CB GLN A 48 10.515 6.042 9.335 1.00 0.00 C ATOM 717 CG GLN A 48 10.567 6.893 8.077 1.00 0.00 C ATOM 718 CD GLN A 48 11.978 7.064 7.547 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.953 6.839 8.263 1.00 0.00 O ATOM 720 NE2 GLN A 48 12.090 7.467 6.287 1.00 0.00 N ATOM 0 H GLN A 48 8.576 7.542 9.723 1.00 0.00 H new ATOM 0 HA GLN A 48 8.804 4.827 8.880 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.880 6.631 10.177 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.193 5.196 9.220 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.946 6.435 7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.141 7.874 8.288 1.00 0.00 H new ATOM 0 HE21 GLN A 48 11.253 7.641 5.731 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.013 7.602 5.875 1.00 0.00 H new ATOM 729 N GLN A 49 9.176 5.514 12.089 1.00 0.00 N ATOM 730 CA GLN A 49 9.209 4.918 13.420 1.00 0.00 C ATOM 731 C GLN A 49 7.985 4.039 13.656 1.00 0.00 C ATOM 732 O GLN A 49 8.110 2.881 14.060 1.00 0.00 O ATOM 733 CB GLN A 49 9.279 6.009 14.489 1.00 0.00 C ATOM 734 CG GLN A 49 9.518 5.471 15.890 1.00 0.00 C ATOM 735 CD GLN A 49 8.632 6.130 16.929 1.00 0.00 C ATOM 736 OE1 GLN A 49 9.065 7.024 17.656 1.00 0.00 O ATOM 737 NE2 GLN A 49 7.381 5.690 17.002 1.00 0.00 N ATOM 0 H GLN A 49 9.182 6.534 12.083 1.00 0.00 H new ATOM 0 HA GLN A 49 10.100 4.294 13.487 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.078 6.705 14.235 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.348 6.576 14.480 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.341 4.396 15.897 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.563 5.624 16.160 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.065 4.947 16.379 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.737 6.095 17.681 1.00 0.00 H new ATOM 746 N ILE A 50 6.802 4.587 13.392 1.00 0.00 N ATOM 747 CA ILE A 50 5.570 3.834 13.571 1.00 0.00 C ATOM 748 C ILE A 50 5.564 2.608 12.663 1.00 0.00 C ATOM 749 O ILE A 50 5.107 1.533 13.051 1.00 0.00 O ATOM 750 CB ILE A 50 4.324 4.712 13.302 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.103 4.155 14.035 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.048 4.835 11.809 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.771 2.723 13.672 1.00 0.00 C ATOM 0 H ILE A 50 6.673 5.542 13.056 1.00 0.00 H new ATOM 0 HA ILE A 50 5.526 3.507 14.610 1.00 0.00 H new ATOM 0 HB ILE A 50 4.529 5.711 13.686 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.277 4.216 15.109 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.241 4.785 13.815 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.167 5.457 11.652 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.907 5.291 11.317 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.872 3.845 11.389 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.894 2.400 14.232 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.564 2.657 12.604 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.616 2.080 13.918 1.00 0.00 H new ATOM 765 N TYR A 51 6.097 2.777 11.456 1.00 0.00 N ATOM 766 CA TYR A 51 6.172 1.683 10.495 1.00 0.00 C ATOM 767 C TYR A 51 6.907 0.494 11.099 1.00 0.00 C ATOM 768 O TYR A 51 6.432 -0.641 11.046 1.00 0.00 O ATOM 769 CB TYR A 51 6.876 2.145 9.215 1.00 0.00 C ATOM 770 CG TYR A 51 7.202 1.021 8.254 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.231 0.106 7.868 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.483 0.877 7.735 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.527 -0.921 6.994 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.785 -0.149 6.860 1.00 0.00 C ATOM 775 CZ TYR A 51 7.804 -1.046 6.492 1.00 0.00 C ATOM 776 OH TYR A 51 8.103 -2.067 5.621 1.00 0.00 O ATOM 0 H TYR A 51 6.483 3.660 11.121 1.00 0.00 H new ATOM 0 HA TYR A 51 5.157 1.374 10.244 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.243 2.873 8.707 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.799 2.658 9.485 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.228 0.199 8.258 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.254 1.577 8.020 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.760 -1.624 6.705 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.786 -0.248 6.466 1.00 0.00 H new ATOM 0 HH TYR A 51 8.793 -1.769 4.992 1.00 0.00 H new ATOM 786 N TYR A 52 8.068 0.768 11.677 1.00 0.00 N ATOM 787 CA TYR A 52 8.881 -0.269 12.300 1.00 0.00 C ATOM 788 C TYR A 52 8.205 -0.816 13.554 1.00 0.00 C ATOM 789 O TYR A 52 8.472 -1.944 13.969 1.00 0.00 O ATOM 790 CB TYR A 52 10.264 0.281 12.651 1.00 0.00 C ATOM 791 CG TYR A 52 11.132 0.558 11.444 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.614 -0.482 10.658 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.471 1.859 11.091 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.407 -0.233 9.553 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.263 2.116 9.989 1.00 0.00 C ATOM 796 CZ TYR A 52 12.729 1.068 9.225 1.00 0.00 C ATOM 797 OH TYR A 52 13.519 1.320 8.127 1.00 0.00 O ATOM 0 H TYR A 52 8.470 1.704 11.728 1.00 0.00 H new ATOM 0 HA TYR A 52 8.991 -1.085 11.586 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.145 1.202 13.221 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.775 -0.431 13.299 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.365 -1.501 10.914 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.109 2.683 11.688 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.772 -1.052 8.950 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.516 3.133 9.727 1.00 0.00 H new ATOM 0 HH TYR A 52 13.651 2.287 8.034 1.00 0.00 H new ATOM 807 N ALA A 53 7.338 -0.013 14.161 1.00 0.00 N ATOM 808 CA ALA A 53 6.638 -0.428 15.370 1.00 0.00 C ATOM 809 C ALA A 53 5.611 -1.516 15.077 1.00 0.00 C ATOM 810 O ALA A 53 5.605 -2.565 15.719 1.00 0.00 O ATOM 811 CB ALA A 53 5.969 0.770 16.028 1.00 0.00 C ATOM 0 H ALA A 53 7.104 0.925 13.837 1.00 0.00 H new ATOM 0 HA ALA A 53 7.375 -0.845 16.056 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.449 0.447 16.930 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.725 1.510 16.290 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.253 1.212 15.336 1.00 0.00 H new ATOM 817 N TYR A 54 4.743 -1.255 14.108 1.00 0.00 N ATOM 818 CA TYR A 54 3.706 -2.215 13.733 1.00 0.00 C ATOM 819 C TYR A 54 4.260 -3.339 12.850 1.00 0.00 C ATOM 820 O TYR A 54 3.521 -4.231 12.438 1.00 0.00 O ATOM 821 CB TYR A 54 2.535 -1.499 13.040 1.00 0.00 C ATOM 822 CG TYR A 54 2.692 -1.321 11.543 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.435 -2.368 10.667 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.091 -0.103 11.008 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.570 -2.208 9.301 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.228 0.064 9.643 1.00 0.00 C ATOM 827 CZ TYR A 54 2.966 -0.989 8.796 1.00 0.00 C ATOM 828 OH TYR A 54 3.101 -0.825 7.436 1.00 0.00 O ATOM 0 H TYR A 54 4.734 -0.390 13.567 1.00 0.00 H new ATOM 0 HA TYR A 54 3.338 -2.678 14.649 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.621 -2.061 13.230 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.407 -0.518 13.496 1.00 0.00 H new ATOM 0 HD1 TYR A 54 2.124 -3.324 11.061 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.297 0.726 11.669 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.366 -3.033 8.634 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.540 1.017 9.242 1.00 0.00 H new ATOM 0 HH TYR A 54 4.051 -0.741 7.209 1.00 0.00 H new ATOM 838 N ARG A 55 5.560 -3.297 12.563 1.00 0.00 N ATOM 839 CA ARG A 55 6.190 -4.317 11.728 1.00 0.00 C ATOM 840 C ARG A 55 5.914 -5.725 12.260 1.00 0.00 C ATOM 841 O ARG A 55 5.987 -6.701 11.514 1.00 0.00 O ATOM 842 CB ARG A 55 7.700 -4.080 11.653 1.00 0.00 C ATOM 843 CG ARG A 55 8.128 -3.251 10.453 1.00 0.00 C ATOM 844 CD ARG A 55 8.268 -4.111 9.207 1.00 0.00 C ATOM 845 NE ARG A 55 9.375 -3.669 8.362 1.00 0.00 N ATOM 846 CZ ARG A 55 10.657 -3.892 8.642 1.00 0.00 C ATOM 847 NH1 ARG A 55 10.997 -4.551 9.742 1.00 0.00 N ATOM 848 NH2 ARG A 55 11.601 -3.454 7.819 1.00 0.00 N ATOM 0 H ARG A 55 6.195 -2.571 12.895 1.00 0.00 H new ATOM 0 HA ARG A 55 5.760 -4.240 10.730 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.026 -3.579 12.565 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.209 -5.043 11.619 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.396 -2.463 10.273 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.078 -2.761 10.667 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.426 -5.149 9.498 1.00 0.00 H new ATOM 0 HD3 ARG A 55 7.340 -4.078 8.636 1.00 0.00 H new ATOM 0 HE ARG A 55 9.152 -3.159 7.507 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.275 -4.889 10.378 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.981 -4.719 9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.344 -2.947 6.972 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.584 -3.625 8.033 1.00 0.00 H new ATOM 862 N SER A 56 5.602 -5.824 13.548 1.00 0.00 N ATOM 863 CA SER A 56 5.322 -7.116 14.168 1.00 0.00 C ATOM 864 C SER A 56 4.007 -7.702 13.660 1.00 0.00 C ATOM 865 O SER A 56 3.872 -8.918 13.525 1.00 0.00 O ATOM 866 CB SER A 56 5.274 -6.973 15.691 1.00 0.00 C ATOM 867 OG SER A 56 5.347 -8.238 16.325 1.00 0.00 O ATOM 0 H SER A 56 5.537 -5.028 14.182 1.00 0.00 H new ATOM 0 HA SER A 56 6.127 -7.799 13.895 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.100 -6.346 16.027 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.353 -6.469 15.983 1.00 0.00 H new ATOM 0 HG SER A 56 5.316 -8.119 17.297 1.00 0.00 H new ATOM 873 N VAL A 57 3.038 -6.834 13.385 1.00 0.00 N ATOM 874 CA VAL A 57 1.735 -7.275 12.898 1.00 0.00 C ATOM 875 C VAL A 57 1.744 -7.480 11.385 1.00 0.00 C ATOM 876 O VAL A 57 0.942 -8.246 10.850 1.00 0.00 O ATOM 877 CB VAL A 57 0.624 -6.266 13.266 1.00 0.00 C ATOM 878 CG1 VAL A 57 0.892 -4.911 12.630 1.00 0.00 C ATOM 879 CG2 VAL A 57 -0.741 -6.795 12.850 1.00 0.00 C ATOM 0 H VAL A 57 3.130 -5.824 13.491 1.00 0.00 H new ATOM 0 HA VAL A 57 1.526 -8.228 13.384 1.00 0.00 H new ATOM 0 HB VAL A 57 0.626 -6.139 14.349 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.097 -4.217 12.903 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.848 -4.525 12.985 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.924 -5.018 11.546 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.509 -6.070 13.118 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.755 -6.957 11.772 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.937 -7.737 13.361 1.00 0.00 H new ATOM 889 N TRP A 58 2.649 -6.790 10.698 1.00 0.00 N ATOM 890 CA TRP A 58 2.750 -6.898 9.247 1.00 0.00 C ATOM 891 C TRP A 58 3.997 -7.678 8.839 1.00 0.00 C ATOM 892 O TRP A 58 4.893 -7.910 9.651 1.00 0.00 O ATOM 893 CB TRP A 58 2.771 -5.504 8.617 1.00 0.00 C ATOM 894 CG TRP A 58 2.526 -5.512 7.139 1.00 0.00 C ATOM 895 CD1 TRP A 58 3.266 -4.873 6.185 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.470 -6.184 6.443 1.00 0.00 C ATOM 897 NE1 TRP A 58 2.736 -5.110 4.941 1.00 0.00 N ATOM 898 CE2 TRP A 58 1.633 -5.913 5.072 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.400 -6.993 6.845 1.00 0.00 C ATOM 900 CZ2 TRP A 58 0.771 -6.419 4.103 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -0.455 -7.494 5.881 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.265 -7.206 4.525 1.00 0.00 C ATOM 0 H TRP A 58 3.322 -6.151 11.122 1.00 0.00 H new ATOM 0 HA TRP A 58 1.877 -7.442 8.885 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.015 -4.885 9.099 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.737 -5.039 8.815 1.00 0.00 H new ATOM 0 HD1 TRP A 58 4.140 -4.270 6.381 1.00 0.00 H new ATOM 0 HE1 TRP A 58 3.104 -4.747 4.061 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.245 -7.221 7.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.915 -6.198 3.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -1.284 -8.118 6.180 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -0.950 -7.613 3.797 1.00 0.00 H new ATOM 913 N HIS A 59 4.044 -8.087 7.574 1.00 0.00 N ATOM 914 CA HIS A 59 5.177 -8.847 7.054 1.00 0.00 C ATOM 915 C HIS A 59 6.458 -8.013 7.078 1.00 0.00 C ATOM 916 O HIS A 59 6.567 -7.014 6.368 1.00 0.00 O ATOM 917 CB HIS A 59 4.889 -9.312 5.626 1.00 0.00 C ATOM 918 CG HIS A 59 5.678 -10.517 5.219 1.00 0.00 C ATOM 919 ND1 HIS A 59 6.931 -10.438 4.645 1.00 0.00 N ATOM 920 CD2 HIS A 59 5.389 -11.837 5.305 1.00 0.00 C ATOM 921 CE1 HIS A 59 7.376 -11.657 4.396 1.00 0.00 C ATOM 922 NE2 HIS A 59 6.460 -12.523 4.787 1.00 0.00 N ATOM 0 H HIS A 59 3.310 -7.905 6.890 1.00 0.00 H new ATOM 0 HA HIS A 59 5.321 -9.717 7.695 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.826 -9.535 5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.105 -8.496 4.936 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.485 -12.270 5.706 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.328 -11.903 3.949 1.00 0.00 H new ATOM 0 HE2 HIS A 59 6.535 -13.538 4.716 1.00 0.00 H new ATOM 979 N THR A 63 10.356 -1.561 3.326 1.00 0.00 N ATOM 980 CA THR A 63 9.403 -0.946 2.409 1.00 0.00 C ATOM 981 C THR A 63 8.841 0.348 2.989 1.00 0.00 C ATOM 982 O THR A 63 7.646 0.621 2.877 1.00 0.00 O ATOM 983 CB THR A 63 8.263 -1.920 2.101 1.00 0.00 C ATOM 984 OG1 THR A 63 8.699 -3.261 2.232 1.00 0.00 O ATOM 985 CG2 THR A 63 7.697 -1.755 0.707 1.00 0.00 C ATOM 0 HA THR A 63 9.929 -0.706 1.485 1.00 0.00 H new ATOM 0 HB THR A 63 7.481 -1.688 2.824 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.567 -3.280 2.686 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.893 -2.475 0.553 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.306 -0.744 0.590 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.484 -1.927 -0.028 1.00 0.00 H new ATOM 993 N VAL A 64 9.708 1.144 3.606 1.00 0.00 N ATOM 994 CA VAL A 64 9.289 2.408 4.196 1.00 0.00 C ATOM 995 C VAL A 64 8.702 3.330 3.131 1.00 0.00 C ATOM 996 O VAL A 64 7.761 4.082 3.392 1.00 0.00 O ATOM 997 CB VAL A 64 10.458 3.119 4.910 1.00 0.00 C ATOM 998 CG1 VAL A 64 11.502 3.590 3.907 1.00 0.00 C ATOM 999 CG2 VAL A 64 9.941 4.281 5.746 1.00 0.00 C ATOM 0 H VAL A 64 10.701 0.936 3.710 1.00 0.00 H new ATOM 0 HA VAL A 64 8.524 2.180 4.938 1.00 0.00 H new ATOM 0 HB VAL A 64 10.938 2.404 5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.315 4.088 4.435 1.00 0.00 H new ATOM 0 HG12 VAL A 64 11.895 2.732 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 64 11.044 4.288 3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.778 4.772 6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.432 4.996 5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.242 3.908 6.495 1.00 0.00 H new ATOM 1009 N SER A 65 9.255 3.255 1.923 1.00 0.00 N ATOM 1010 CA SER A 65 8.772 4.071 0.814 1.00 0.00 C ATOM 1011 C SER A 65 7.295 3.796 0.577 1.00 0.00 C ATOM 1012 O SER A 65 6.501 4.714 0.370 1.00 0.00 O ATOM 1013 CB SER A 65 9.574 3.779 -0.455 1.00 0.00 C ATOM 1014 OG SER A 65 10.953 4.038 -0.259 1.00 0.00 O ATOM 0 H SER A 65 10.034 2.640 1.688 1.00 0.00 H new ATOM 0 HA SER A 65 8.903 5.123 1.069 1.00 0.00 H new ATOM 0 HB2 SER A 65 9.434 2.738 -0.745 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.199 4.392 -1.275 1.00 0.00 H new ATOM 0 HG SER A 65 11.443 3.842 -1.085 1.00 0.00 H new ATOM 1020 N GLN A 66 6.933 2.519 0.629 1.00 0.00 N ATOM 1021 CA GLN A 66 5.550 2.109 0.444 1.00 0.00 C ATOM 1022 C GLN A 66 4.673 2.728 1.525 1.00 0.00 C ATOM 1023 O GLN A 66 3.505 3.038 1.295 1.00 0.00 O ATOM 1024 CB GLN A 66 5.433 0.583 0.484 1.00 0.00 C ATOM 1025 CG GLN A 66 4.119 0.059 -0.074 1.00 0.00 C ATOM 1026 CD GLN A 66 4.176 -1.418 -0.412 1.00 0.00 C ATOM 1027 OE1 GLN A 66 3.639 -2.254 0.317 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.830 -1.747 -1.519 1.00 0.00 N ATOM 0 H GLN A 66 7.581 1.750 0.798 1.00 0.00 H new ATOM 0 HA GLN A 66 5.212 2.458 -0.532 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.257 0.149 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.541 0.245 1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.326 0.231 0.653 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.858 0.623 -0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.259 -1.021 -2.093 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.903 -2.726 -1.796 1.00 0.00 H new ATOM 1037 N LEU A 67 5.254 2.910 2.708 1.00 0.00 N ATOM 1038 CA LEU A 67 4.531 3.498 3.828 1.00 0.00 C ATOM 1039 C LEU A 67 4.116 4.918 3.492 1.00 0.00 C ATOM 1040 O LEU A 67 2.948 5.282 3.620 1.00 0.00 O ATOM 1041 CB LEU A 67 5.420 3.494 5.079 1.00 0.00 C ATOM 1042 CG LEU A 67 4.718 3.785 6.412 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.765 4.966 6.292 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.985 2.552 6.906 1.00 0.00 C ATOM 0 H LEU A 67 6.221 2.659 2.914 1.00 0.00 H new ATOM 0 HA LEU A 67 3.636 2.907 4.023 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.903 2.520 5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.210 4.232 4.940 1.00 0.00 H new ATOM 0 HG LEU A 67 5.483 4.051 7.142 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.285 5.145 7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.322 5.854 5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.005 4.746 5.542 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.493 2.776 7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.238 2.254 6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.697 1.739 7.051 1.00 0.00 H new ATOM 1056 N TYR A 68 5.074 5.711 3.048 1.00 0.00 N ATOM 1057 CA TYR A 68 4.800 7.089 2.680 1.00 0.00 C ATOM 1058 C TYR A 68 3.806 7.134 1.528 1.00 0.00 C ATOM 1059 O TYR A 68 3.056 8.098 1.376 1.00 0.00 O ATOM 1060 CB TYR A 68 6.097 7.805 2.300 1.00 0.00 C ATOM 1061 CG TYR A 68 6.958 8.178 3.490 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.828 7.521 4.712 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.906 9.190 3.389 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.617 7.865 5.793 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.697 9.538 4.466 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.548 8.873 5.665 1.00 0.00 C ATOM 1067 OH TYR A 68 9.337 9.218 6.739 1.00 0.00 O ATOM 0 H TYR A 68 6.047 5.426 2.933 1.00 0.00 H new ATOM 0 HA TYR A 68 4.363 7.603 3.536 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.673 7.164 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.853 8.709 1.742 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.099 6.731 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 68 8.026 9.713 2.452 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.505 7.346 6.734 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.428 10.327 4.370 1.00 0.00 H new ATOM 0 HH TYR A 68 9.941 9.945 6.481 1.00 0.00 H new ATOM 1077 N ASP A 69 3.814 6.080 0.719 1.00 0.00 N ATOM 1078 CA ASP A 69 2.922 5.988 -0.425 1.00 0.00 C ATOM 1079 C ASP A 69 1.467 5.860 0.001 1.00 0.00 C ATOM 1080 O ASP A 69 0.606 6.587 -0.495 1.00 0.00 O ATOM 1081 CB ASP A 69 3.310 4.793 -1.297 1.00 0.00 C ATOM 1082 CG ASP A 69 4.472 5.103 -2.220 1.00 0.00 C ATOM 1083 OD1 ASP A 69 4.264 5.831 -3.213 1.00 0.00 O ATOM 1084 OD2 ASP A 69 5.589 4.615 -1.952 1.00 0.00 O ATOM 0 H ASP A 69 4.431 5.277 0.837 1.00 0.00 H new ATOM 0 HA ASP A 69 3.024 6.911 -0.996 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.573 3.950 -0.657 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.449 4.486 -1.891 1.00 0.00 H new ATOM 1089 N HIS A 70 1.190 4.939 0.914 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.177 4.750 1.376 1.00 0.00 C ATOM 1091 C HIS A 70 -0.550 5.793 2.422 1.00 0.00 C ATOM 1092 O HIS A 70 -1.729 6.048 2.661 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.399 3.331 1.904 1.00 0.00 C ATOM 1094 CG HIS A 70 0.443 2.972 3.078 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.197 1.823 3.125 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.639 3.601 4.257 1.00 0.00 C ATOM 1097 CE1 HIS A 70 1.821 1.758 4.282 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.500 2.826 4.988 1.00 0.00 N ATOM 0 H HIS A 70 1.880 4.322 1.342 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.836 4.885 0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.448 3.218 2.177 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.201 2.622 1.100 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.262 1.130 2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.200 4.538 4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.483 0.966 4.600 1.00 0.00 H new ATOM 1107 N TRP A 71 0.459 6.425 3.015 1.00 0.00 N ATOM 1108 CA TRP A 71 0.220 7.467 4.000 1.00 0.00 C ATOM 1109 C TRP A 71 0.023 8.802 3.291 1.00 0.00 C ATOM 1110 O TRP A 71 -0.750 9.649 3.742 1.00 0.00 O ATOM 1111 CB TRP A 71 1.382 7.560 4.993 1.00 0.00 C ATOM 1112 CG TRP A 71 0.936 7.635 6.422 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.029 6.650 7.362 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.324 8.755 7.072 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.513 7.088 8.557 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.073 8.377 8.405 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.035 10.041 6.659 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.519 9.239 9.324 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -0.624 10.895 7.572 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.861 10.492 8.891 1.00 0.00 C ATOM 0 H TRP A 71 1.443 6.233 2.830 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.681 7.218 4.561 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.029 6.692 4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.981 8.441 4.760 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.447 5.669 7.191 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.465 6.543 9.418 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.145 10.362 5.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.702 8.930 10.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -0.906 11.890 7.262 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.323 11.183 9.581 1.00 0.00 H new ATOM 1131 N ARG A 72 0.716 8.977 2.164 1.00 0.00 N ATOM 1132 CA ARG A 72 0.605 10.204 1.386 1.00 0.00 C ATOM 1133 C ARG A 72 -0.688 10.203 0.579 1.00 0.00 C ATOM 1134 O ARG A 72 -1.288 11.251 0.344 1.00 0.00 O ATOM 1135 CB ARG A 72 1.807 10.352 0.451 1.00 0.00 C ATOM 1136 CG ARG A 72 1.748 11.594 -0.426 1.00 0.00 C ATOM 1137 CD ARG A 72 2.723 11.508 -1.590 1.00 0.00 C ATOM 1138 NE ARG A 72 2.036 11.517 -2.881 1.00 0.00 N ATOM 1139 CZ ARG A 72 1.604 10.421 -3.504 1.00 0.00 C ATOM 1140 NH1 ARG A 72 1.784 9.223 -2.963 1.00 0.00 N ATOM 1141 NH2 ARG A 72 0.988 10.525 -4.673 1.00 0.00 N ATOM 0 H ARG A 72 1.356 8.285 1.774 1.00 0.00 H new ATOM 0 HA ARG A 72 0.590 11.050 2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.719 10.382 1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.871 9.470 -0.186 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.735 11.722 -0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.975 12.475 0.175 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.418 12.346 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.315 10.597 -1.501 1.00 0.00 H new ATOM 0 HE ARG A 72 1.878 12.418 -3.332 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.256 9.136 -2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.450 8.389 -3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.845 11.443 -5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.657 9.687 -5.151 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.113 9.014 0.163 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.335 8.891 -0.608 1.00 0.00 C ATOM 1157 C GLY A 73 -3.568 8.873 0.272 1.00 0.00 C ATOM 1158 O GLY A 73 -4.609 9.416 -0.097 1.00 0.00 O ATOM 0 H GLY A 73 -0.632 8.133 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.404 9.721 -1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.299 7.976 -1.199 1.00 0.00 H new ATOM 1162 N THR A 74 -3.453 8.248 1.441 1.00 0.00 N ATOM 1163 CA THR A 74 -4.569 8.166 2.374 1.00 0.00 C ATOM 1164 C THR A 74 -4.869 9.534 2.980 1.00 0.00 C ATOM 1165 O THR A 74 -6.026 9.947 3.059 1.00 0.00 O ATOM 1166 CB THR A 74 -4.263 7.157 3.486 1.00 0.00 C ATOM 1167 OG1 THR A 74 -5.409 6.927 4.283 1.00 0.00 O ATOM 1168 CG2 THR A 74 -3.145 7.596 4.406 1.00 0.00 C ATOM 0 H THR A 74 -2.599 7.792 1.763 1.00 0.00 H new ATOM 0 HA THR A 74 -5.447 7.830 1.823 1.00 0.00 H new ATOM 0 HB THR A 74 -3.950 6.249 2.971 1.00 0.00 H new ATOM 0 HG1 THR A 74 -5.194 6.279 4.986 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.982 6.835 5.169 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.231 7.733 3.828 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.416 8.537 4.884 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.820 10.233 3.402 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.974 11.555 3.998 1.00 0.00 C ATOM 1178 C LEU A 75 -4.532 12.548 2.984 1.00 0.00 C ATOM 1179 O LEU A 75 -5.232 13.494 3.344 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.631 12.058 4.534 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.728 13.018 5.719 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.463 14.288 5.319 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -3.421 12.345 6.895 1.00 0.00 C ATOM 0 H LEU A 75 -2.856 9.906 3.342 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.679 11.471 4.825 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.030 11.198 4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.097 12.556 3.725 1.00 0.00 H new ATOM 0 HG LEU A 75 -1.718 13.290 6.026 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.522 14.959 6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -2.925 14.780 4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.470 14.036 4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -3.481 13.043 7.730 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -4.426 12.043 6.601 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.852 11.466 7.198 1.00 0.00 H new