USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 320 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 31 CYS SG : rot -113:sc= 2.17 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.73 K(o=5.2,f=-5.7!) USER MOD Set 1.3: A 63 TYR OH : rot -156:sc= 1.34 USER MOD Single : A 25 SER OG : rot -89:sc= 1.23 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= -0.0308 (180deg=-0.255) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.615 USER MOD Single : A 56 CYS SG : rot -140:sc= -0.569 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= -1.86 USER MOD Single : A 65 HIS : no HD1:sc= 0.994 K(o=0.99,f=-6.8!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.212 2.004 -6.378 1.00 0.00 N ATOM 352 CA VAL A 22 -8.675 2.097 -5.004 1.00 0.00 C ATOM 353 C VAL A 22 -8.409 3.498 -4.463 1.00 0.00 C ATOM 354 O VAL A 22 -7.292 4.013 -4.573 1.00 0.00 O ATOM 355 CB VAL A 22 -7.970 1.060 -4.101 1.00 0.00 C ATOM 356 CG1 VAL A 22 -8.499 1.129 -2.675 1.00 0.00 C ATOM 357 CG2 VAL A 22 -8.138 -0.348 -4.659 1.00 0.00 C ATOM 0 HA VAL A 22 -9.745 1.890 -4.997 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.907 1.301 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.986 0.389 -2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.321 2.125 -2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.569 0.923 -2.674 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.633 -1.061 -4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.199 -0.594 -4.713 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.702 -0.398 -5.657 1.00 0.00 H new ATOM 367 N VAL A 23 -9.439 4.118 -3.911 1.00 0.00 N ATOM 368 CA VAL A 23 -9.304 5.446 -3.323 1.00 0.00 C ATOM 369 C VAL A 23 -8.844 5.336 -1.872 1.00 0.00 C ATOM 370 O VAL A 23 -9.493 4.684 -1.050 1.00 0.00 O ATOM 371 CB VAL A 23 -10.627 6.234 -3.387 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.457 7.634 -2.801 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.126 6.313 -4.826 1.00 0.00 C ATOM 0 H VAL A 23 -10.379 3.725 -3.856 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.558 5.987 -3.904 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.369 5.706 -2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.405 8.170 -2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.146 7.557 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.699 8.176 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.061 6.872 -4.857 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.381 6.817 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.293 5.306 -5.209 1.00 0.00 H new ATOM 383 N VAL A 24 -7.723 5.975 -1.566 1.00 0.00 N ATOM 384 CA VAL A 24 -7.119 5.886 -0.241 1.00 0.00 C ATOM 385 C VAL A 24 -6.989 7.258 0.408 1.00 0.00 C ATOM 386 O VAL A 24 -6.936 8.285 -0.273 1.00 0.00 O ATOM 387 CB VAL A 24 -5.730 5.215 -0.294 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.849 3.766 -0.740 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.796 5.986 -1.211 1.00 0.00 C ATOM 0 H VAL A 24 -7.210 6.565 -2.221 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.786 5.270 0.362 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.307 5.227 0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.858 3.312 -0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.477 3.219 -0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.297 3.727 -1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.823 5.496 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.213 6.011 -2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.681 7.005 -0.840 1.00 0.00 H new ATOM 399 N SER A 25 -6.972 7.266 1.732 1.00 0.00 N ATOM 400 CA SER A 25 -6.773 8.482 2.492 1.00 0.00 C ATOM 401 C SER A 25 -5.316 8.605 2.922 1.00 0.00 C ATOM 402 O SER A 25 -4.897 9.626 3.468 1.00 0.00 O ATOM 403 CB SER A 25 -7.680 8.460 3.717 1.00 0.00 C ATOM 404 OG SER A 25 -9.040 8.326 3.340 1.00 0.00 O ATOM 0 H SER A 25 -7.096 6.431 2.305 1.00 0.00 H new ATOM 0 HA SER A 25 -7.021 9.341 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.397 7.634 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.546 9.378 4.289 1.00 0.00 H new ATOM 0 HG SER A 25 -9.430 9.214 3.200 1.00 0.00 H new ATOM 410 N THR A 26 -4.545 7.555 2.667 1.00 0.00 N ATOM 411 CA THR A 26 -3.154 7.514 3.100 1.00 0.00 C ATOM 412 C THR A 26 -2.198 7.623 1.912 1.00 0.00 C ATOM 413 O THR A 26 -2.330 6.897 0.926 1.00 0.00 O ATOM 414 CB THR A 26 -2.864 6.217 3.878 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.944 5.947 4.782 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.568 6.337 4.667 1.00 0.00 C ATOM 0 H THR A 26 -4.858 6.724 2.165 1.00 0.00 H new ATOM 0 HA THR A 26 -2.992 8.370 3.755 1.00 0.00 H new ATOM 0 HB THR A 26 -2.764 5.401 3.162 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.759 5.121 5.275 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.384 5.409 5.208 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.742 6.527 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.649 7.161 5.376 1.00 0.00 H new ATOM 424 N TRP A 27 -1.247 8.543 2.011 1.00 0.00 N ATOM 425 CA TRP A 27 -0.253 8.737 0.959 1.00 0.00 C ATOM 426 C TRP A 27 0.754 7.588 0.907 1.00 0.00 C ATOM 427 O TRP A 27 1.129 7.135 -0.171 1.00 0.00 O ATOM 428 CB TRP A 27 0.483 10.064 1.150 1.00 0.00 C ATOM 429 CG TRP A 27 -0.363 11.274 0.872 1.00 0.00 C ATOM 430 CD1 TRP A 27 -1.004 12.061 1.783 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.652 11.836 -0.416 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.669 13.079 1.142 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.471 12.959 -0.209 1.00 0.00 C ATOM 434 CE3 TRP A 27 -0.300 11.497 -1.726 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.940 13.747 -1.259 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.766 12.278 -2.767 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.581 13.391 -2.528 1.00 0.00 C ATOM 0 H TRP A 27 -1.142 9.168 2.810 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.790 8.757 0.011 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.853 10.119 2.174 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.354 10.083 0.495 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.991 11.907 2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.220 13.806 1.598 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.326 10.639 -1.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.565 14.608 -1.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.497 12.025 -3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.933 13.979 -3.363 1.00 0.00 H new ATOM 448 N LYS A 28 1.205 7.123 2.061 1.00 0.00 N ATOM 449 CA LYS A 28 2.131 6.000 2.100 1.00 0.00 C ATOM 450 C LYS A 28 1.446 4.778 2.703 1.00 0.00 C ATOM 451 O LYS A 28 1.103 4.757 3.886 1.00 0.00 O ATOM 452 CB LYS A 28 3.416 6.365 2.864 1.00 0.00 C ATOM 453 CG LYS A 28 3.212 6.783 4.314 1.00 0.00 C ATOM 454 CD LYS A 28 4.530 7.183 4.955 1.00 0.00 C ATOM 455 CE LYS A 28 4.401 7.356 6.464 1.00 0.00 C ATOM 456 NZ LYS A 28 4.115 6.068 7.151 1.00 0.00 N ATOM 0 H LYS A 28 0.949 7.500 2.974 1.00 0.00 H new ATOM 0 HA LYS A 28 2.426 5.756 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.089 5.508 2.841 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.916 7.177 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.513 7.618 4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.766 5.961 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.283 6.425 4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.881 8.115 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.323 7.781 6.860 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.604 8.067 6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.301 6.169 8.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.118 5.810 7.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.726 5.323 6.760 1.00 0.00 H new ATOM 470 N VAL A 29 1.228 3.767 1.872 1.00 0.00 N ATOM 471 CA VAL A 29 0.450 2.605 2.265 1.00 0.00 C ATOM 472 C VAL A 29 1.253 1.320 2.120 1.00 0.00 C ATOM 473 O VAL A 29 2.200 1.251 1.336 1.00 0.00 O ATOM 474 CB VAL A 29 -0.837 2.485 1.420 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.824 3.592 1.771 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.511 2.507 -0.070 1.00 0.00 C ATOM 0 H VAL A 29 1.583 3.731 0.916 1.00 0.00 H new ATOM 0 HA VAL A 29 0.186 2.745 3.313 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.304 1.528 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.722 3.485 1.162 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.090 3.521 2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.367 4.562 1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.433 2.421 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.013 3.444 -0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.146 1.672 -0.311 1.00 0.00 H new ATOM 486 N ALA A 30 0.869 0.305 2.877 1.00 0.00 N ATOM 487 CA ALA A 30 1.483 -1.003 2.763 1.00 0.00 C ATOM 488 C ALA A 30 0.628 -1.903 1.887 1.00 0.00 C ATOM 489 O ALA A 30 -0.524 -2.190 2.217 1.00 0.00 O ATOM 490 CB ALA A 30 1.673 -1.618 4.137 1.00 0.00 C ATOM 0 H ALA A 30 0.132 0.365 3.579 1.00 0.00 H new ATOM 0 HA ALA A 30 2.463 -0.895 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.135 -2.600 4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.316 -0.975 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.705 -1.722 4.626 1.00 0.00 H new ATOM 496 N CYS A 31 1.180 -2.323 0.764 1.00 0.00 N ATOM 497 CA CYS A 31 0.457 -3.184 -0.149 1.00 0.00 C ATOM 498 C CYS A 31 0.829 -4.629 0.114 1.00 0.00 C ATOM 499 O CYS A 31 1.997 -4.948 0.346 1.00 0.00 O ATOM 500 CB CYS A 31 0.742 -2.805 -1.603 1.00 0.00 C ATOM 501 SG CYS A 31 -0.227 -3.732 -2.821 1.00 0.00 S ATOM 0 H CYS A 31 2.125 -2.082 0.464 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.612 -3.056 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.545 -1.741 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.802 -2.960 -1.805 1.00 0.00 H new ATOM 0 HG CYS A 31 0.564 -4.498 -3.512 1.00 0.00 H new ATOM 507 N ASP A 32 -0.167 -5.489 0.085 1.00 0.00 N ATOM 508 CA ASP A 32 0.016 -6.881 0.471 1.00 0.00 C ATOM 509 C ASP A 32 -0.531 -7.807 -0.614 1.00 0.00 C ATOM 510 O ASP A 32 -0.678 -9.014 -0.418 1.00 0.00 O ATOM 511 CB ASP A 32 -0.701 -7.120 1.806 1.00 0.00 C ATOM 512 CG ASP A 32 -0.310 -8.412 2.500 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.891 -8.602 2.787 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.214 -9.218 2.816 1.00 0.00 O ATOM 0 H ASP A 32 -1.117 -5.252 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 32 1.078 -7.098 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.490 -6.284 2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.777 -7.126 1.632 1.00 0.00 H new ATOM 519 N GLY A 33 -0.827 -7.223 -1.768 1.00 0.00 N ATOM 520 CA GLY A 33 -1.374 -7.988 -2.873 1.00 0.00 C ATOM 521 C GLY A 33 -2.859 -8.238 -2.726 1.00 0.00 C ATOM 522 O GLY A 33 -3.678 -7.622 -3.411 1.00 0.00 O ATOM 0 H GLY A 33 -0.698 -6.229 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.189 -7.456 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.853 -8.943 -2.942 1.00 0.00 H new ATOM 591 N HIS A 40 1.913 -10.410 -3.677 1.00 0.00 N ATOM 592 CA HIS A 40 3.347 -10.202 -3.548 1.00 0.00 C ATOM 593 C HIS A 40 3.700 -9.963 -2.082 1.00 0.00 C ATOM 594 O HIS A 40 2.806 -9.744 -1.265 1.00 0.00 O ATOM 595 CB HIS A 40 3.794 -9.010 -4.414 1.00 0.00 C ATOM 596 CG HIS A 40 3.083 -7.724 -4.105 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.311 -6.970 -2.977 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.125 -7.070 -4.804 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.506 -5.906 -3.022 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.765 -5.917 -4.110 1.00 0.00 N ATOM 0 HA HIS A 40 3.871 -11.092 -3.897 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.866 -8.861 -4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.634 -9.258 -5.463 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.978 -7.186 -2.236 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.708 -7.391 -5.747 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.468 -5.137 -2.265 1.00 0.00 H new ATOM 608 N PRO A 41 4.995 -10.024 -1.720 1.00 0.00 N ATOM 609 CA PRO A 41 5.444 -9.681 -0.369 1.00 0.00 C ATOM 610 C PRO A 41 4.980 -8.281 0.024 1.00 0.00 C ATOM 611 O PRO A 41 4.879 -7.398 -0.826 1.00 0.00 O ATOM 612 CB PRO A 41 6.970 -9.733 -0.471 1.00 0.00 C ATOM 613 CG PRO A 41 7.245 -10.646 -1.615 1.00 0.00 C ATOM 614 CD PRO A 41 6.112 -10.447 -2.583 1.00 0.00 C ATOM 0 HA PRO A 41 5.043 -10.354 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.389 -8.742 -0.647 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.415 -10.108 0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.202 -10.411 -2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.298 -11.683 -1.283 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.351 -9.691 -3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.878 -11.365 -3.122 1.00 0.00 H new ATOM 622 N ARG A 42 4.688 -8.087 1.302 1.00 0.00 N ATOM 623 CA ARG A 42 4.156 -6.815 1.778 1.00 0.00 C ATOM 624 C ARG A 42 5.173 -5.692 1.598 1.00 0.00 C ATOM 625 O ARG A 42 6.246 -5.707 2.204 1.00 0.00 O ATOM 626 CB ARG A 42 3.744 -6.937 3.243 1.00 0.00 C ATOM 627 CG ARG A 42 2.990 -5.727 3.771 1.00 0.00 C ATOM 628 CD ARG A 42 2.325 -6.035 5.103 1.00 0.00 C ATOM 629 NE ARG A 42 1.449 -7.200 5.001 1.00 0.00 N ATOM 630 CZ ARG A 42 0.735 -7.696 6.007 1.00 0.00 C ATOM 631 NH1 ARG A 42 0.767 -7.123 7.204 1.00 0.00 N ATOM 632 NH2 ARG A 42 -0.014 -8.775 5.818 1.00 0.00 N ATOM 0 H ARG A 42 4.810 -8.792 2.029 1.00 0.00 H new ATOM 0 HA ARG A 42 3.277 -6.566 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.120 -7.823 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.636 -7.091 3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.677 -4.889 3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.235 -5.420 3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.088 -6.216 5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.748 -5.171 5.432 1.00 0.00 H new ATOM 0 HE ARG A 42 1.381 -7.665 4.096 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.343 -6.295 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.216 -7.511 7.970 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.041 -9.223 4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.562 -9.157 6.589 1.00 0.00 H new ATOM 646 N VAL A 43 4.831 -4.730 0.753 1.00 0.00 N ATOM 647 CA VAL A 43 5.720 -3.614 0.450 1.00 0.00 C ATOM 648 C VAL A 43 5.100 -2.309 0.927 1.00 0.00 C ATOM 649 O VAL A 43 3.883 -2.205 1.072 1.00 0.00 O ATOM 650 CB VAL A 43 5.996 -3.490 -1.068 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.141 -2.531 -1.351 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.277 -4.845 -1.698 1.00 0.00 C ATOM 0 H VAL A 43 3.938 -4.699 0.261 1.00 0.00 H new ATOM 0 HA VAL A 43 6.661 -3.808 0.965 1.00 0.00 H new ATOM 0 HB VAL A 43 5.091 -3.085 -1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.306 -2.469 -2.427 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.892 -1.543 -0.965 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.047 -2.893 -0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.466 -4.718 -2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.151 -5.292 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.415 -5.497 -1.557 1.00 0.00 H new ATOM 662 N TRP A 44 5.937 -1.321 1.155 1.00 0.00 N ATOM 663 CA TRP A 44 5.490 -0.005 1.548 1.00 0.00 C ATOM 664 C TRP A 44 5.624 0.959 0.376 1.00 0.00 C ATOM 665 O TRP A 44 6.721 1.181 -0.135 1.00 0.00 O ATOM 666 CB TRP A 44 6.302 0.486 2.744 1.00 0.00 C ATOM 667 CG TRP A 44 5.906 -0.165 4.035 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.423 -1.308 4.577 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.895 0.292 4.943 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.795 -1.587 5.768 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.856 -0.619 6.012 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.021 1.387 4.954 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.975 -0.472 7.082 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.148 1.530 6.017 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.133 0.606 7.067 1.00 0.00 C ATOM 0 H TRP A 44 6.950 -1.409 1.072 1.00 0.00 H new ATOM 0 HA TRP A 44 4.441 -0.054 1.839 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.359 0.297 2.559 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.182 1.565 2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.208 -1.904 4.135 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.995 -2.384 6.372 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.029 2.106 4.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.958 -1.184 7.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.467 2.368 6.037 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.441 0.747 7.884 1.00 0.00 H new ATOM 686 N LEU A 45 4.503 1.518 -0.051 1.00 0.00 N ATOM 687 CA LEU A 45 4.479 2.387 -1.206 1.00 0.00 C ATOM 688 C LEU A 45 4.339 3.841 -0.781 1.00 0.00 C ATOM 689 O LEU A 45 3.986 4.138 0.361 1.00 0.00 O ATOM 690 CB LEU A 45 3.319 2.002 -2.122 1.00 0.00 C ATOM 691 CG LEU A 45 3.377 0.587 -2.702 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.141 0.303 -3.544 1.00 0.00 C ATOM 693 CD2 LEU A 45 4.634 0.403 -3.537 1.00 0.00 C ATOM 0 H LEU A 45 3.594 1.381 0.392 1.00 0.00 H new ATOM 0 HA LEU A 45 5.419 2.271 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.388 2.109 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.280 2.713 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 45 3.403 -0.120 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.200 -0.708 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.249 0.394 -2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.087 1.019 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.658 -0.609 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.634 1.121 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.513 0.565 -2.913 1.00 0.00 H new ATOM 705 N SER A 46 4.601 4.736 -1.717 1.00 0.00 N ATOM 706 CA SER A 46 4.505 6.159 -1.469 1.00 0.00 C ATOM 707 C SER A 46 3.868 6.844 -2.675 1.00 0.00 C ATOM 708 O SER A 46 4.437 6.851 -3.770 1.00 0.00 O ATOM 709 CB SER A 46 5.900 6.731 -1.183 1.00 0.00 C ATOM 710 OG SER A 46 5.861 8.134 -0.978 1.00 0.00 O ATOM 0 H SER A 46 4.885 4.495 -2.667 1.00 0.00 H new ATOM 0 HA SER A 46 3.877 6.341 -0.597 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.318 6.246 -0.301 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.564 6.504 -2.017 1.00 0.00 H new ATOM 0 HG SER A 46 6.766 8.463 -0.797 1.00 0.00 H new ATOM 716 N ILE A 47 2.672 7.378 -2.482 1.00 0.00 N ATOM 717 CA ILE A 47 1.954 8.049 -3.557 1.00 0.00 C ATOM 718 C ILE A 47 2.557 9.422 -3.824 1.00 0.00 C ATOM 719 O ILE A 47 2.630 10.263 -2.926 1.00 0.00 O ATOM 720 CB ILE A 47 0.453 8.204 -3.226 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.191 6.836 -2.998 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.263 8.946 -4.345 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.653 6.908 -2.623 1.00 0.00 C ATOM 0 H ILE A 47 2.177 7.360 -1.590 1.00 0.00 H new ATOM 0 HA ILE A 47 2.049 7.429 -4.448 1.00 0.00 H new ATOM 0 HB ILE A 47 0.361 8.785 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.086 6.239 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.352 6.315 -2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.320 9.047 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.178 9.936 -4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.161 8.388 -5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.041 5.900 -2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.764 7.477 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.210 7.399 -3.421 1.00 0.00 H new ATOM 735 N PRO A 48 3.020 9.658 -5.060 1.00 0.00 N ATOM 736 CA PRO A 48 3.573 10.950 -5.455 1.00 0.00 C ATOM 737 C PRO A 48 2.541 12.063 -5.310 1.00 0.00 C ATOM 738 O PRO A 48 1.453 11.994 -5.888 1.00 0.00 O ATOM 739 CB PRO A 48 3.953 10.756 -6.927 1.00 0.00 C ATOM 740 CG PRO A 48 4.052 9.281 -7.111 1.00 0.00 C ATOM 741 CD PRO A 48 3.051 8.684 -6.163 1.00 0.00 C ATOM 0 HA PRO A 48 4.418 11.245 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.201 11.186 -7.588 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.899 11.246 -7.158 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.832 8.999 -8.141 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.059 8.926 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.072 8.570 -6.629 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.358 7.696 -5.821 1.00 0.00 H new ATOM 749 N HIS A 49 2.894 13.087 -4.543 1.00 0.00 N ATOM 750 CA HIS A 49 1.979 14.185 -4.251 1.00 0.00 C ATOM 751 C HIS A 49 1.775 15.051 -5.489 1.00 0.00 C ATOM 752 O HIS A 49 0.816 15.811 -5.578 1.00 0.00 O ATOM 753 CB HIS A 49 2.505 15.039 -3.087 1.00 0.00 C ATOM 754 CG HIS A 49 2.489 14.343 -1.756 1.00 0.00 C ATOM 755 ND1 HIS A 49 1.820 14.836 -0.656 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.084 13.195 -1.344 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.006 14.028 0.371 1.00 0.00 C ATOM 758 NE2 HIS A 49 2.767 13.024 -0.018 1.00 0.00 N ATOM 0 H HIS A 49 3.813 13.181 -4.109 1.00 0.00 H new ATOM 0 HA HIS A 49 1.019 13.759 -3.959 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.526 15.348 -3.310 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.905 15.947 -3.017 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.694 12.538 -1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.603 14.166 1.363 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.071 12.247 0.569 1.00 0.00 H new ATOM 767 N GLU A 50 2.684 14.909 -6.442 1.00 0.00 N ATOM 768 CA GLU A 50 2.607 15.634 -7.701 1.00 0.00 C ATOM 769 C GLU A 50 1.789 14.859 -8.729 1.00 0.00 C ATOM 770 O GLU A 50 1.556 15.339 -9.837 1.00 0.00 O ATOM 771 CB GLU A 50 4.014 15.884 -8.239 1.00 0.00 C ATOM 772 CG GLU A 50 4.860 14.625 -8.341 1.00 0.00 C ATOM 773 CD GLU A 50 6.272 14.913 -8.801 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.492 15.015 -10.027 1.00 0.00 O ATOM 775 OE2 GLU A 50 7.167 15.044 -7.939 1.00 0.00 O ATOM 0 H GLU A 50 3.492 14.291 -6.365 1.00 0.00 H new ATOM 0 HA GLU A 50 2.111 16.588 -7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.941 16.343 -9.225 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.520 16.600 -7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.891 14.132 -7.369 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.389 13.930 -9.036 1.00 0.00 H new ATOM 782 N THR A 51 1.363 13.660 -8.360 1.00 0.00 N ATOM 783 CA THR A 51 0.632 12.800 -9.275 1.00 0.00 C ATOM 784 C THR A 51 -0.781 12.521 -8.762 1.00 0.00 C ATOM 785 O THR A 51 -1.753 12.603 -9.512 1.00 0.00 O ATOM 786 CB THR A 51 1.379 11.469 -9.487 1.00 0.00 C ATOM 787 OG1 THR A 51 2.760 11.734 -9.774 1.00 0.00 O ATOM 788 CG2 THR A 51 0.768 10.681 -10.634 1.00 0.00 C ATOM 0 H THR A 51 1.512 13.262 -7.433 1.00 0.00 H new ATOM 0 HA THR A 51 0.559 13.323 -10.228 1.00 0.00 H new ATOM 0 HB THR A 51 1.295 10.878 -8.575 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.235 10.887 -9.907 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.313 9.746 -10.764 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.277 10.465 -10.411 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.829 11.267 -11.551 1.00 0.00 H new ATOM 796 N GLY A 52 -0.895 12.190 -7.484 1.00 0.00 N ATOM 797 CA GLY A 52 -2.199 11.933 -6.901 1.00 0.00 C ATOM 798 C GLY A 52 -2.479 10.452 -6.742 1.00 0.00 C ATOM 799 O GLY A 52 -3.255 10.046 -5.878 1.00 0.00 O ATOM 0 H GLY A 52 -0.110 12.094 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.260 12.418 -5.927 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.969 12.380 -7.529 1.00 0.00 H new ATOM 803 N PHE A 53 -1.847 9.643 -7.579 1.00 0.00 N ATOM 804 CA PHE A 53 -2.000 8.198 -7.508 1.00 0.00 C ATOM 805 C PHE A 53 -0.645 7.525 -7.670 1.00 0.00 C ATOM 806 O PHE A 53 0.274 8.110 -8.238 1.00 0.00 O ATOM 807 CB PHE A 53 -2.982 7.694 -8.576 1.00 0.00 C ATOM 808 CG PHE A 53 -2.593 8.023 -9.994 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.985 9.218 -10.574 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.848 7.129 -10.750 1.00 0.00 C ATOM 811 CE1 PHE A 53 -2.642 9.518 -11.878 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.503 7.425 -12.057 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.900 8.622 -12.621 1.00 0.00 C ATOM 0 H PHE A 53 -1.221 9.964 -8.318 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.409 7.942 -6.531 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.077 6.612 -8.481 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.965 8.119 -8.375 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.566 9.924 -10.000 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.534 6.192 -10.314 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.955 10.454 -12.316 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.924 6.721 -12.636 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.631 8.856 -13.640 1.00 0.00 H new ATOM 823 N VAL A 54 -0.520 6.305 -7.168 1.00 0.00 N ATOM 824 CA VAL A 54 0.736 5.581 -7.255 1.00 0.00 C ATOM 825 C VAL A 54 0.604 4.391 -8.202 1.00 0.00 C ATOM 826 O VAL A 54 -0.386 3.655 -8.165 1.00 0.00 O ATOM 827 CB VAL A 54 1.223 5.104 -5.865 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.248 4.117 -5.243 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.617 4.498 -5.961 1.00 0.00 C ATOM 0 H VAL A 54 -1.271 5.799 -6.698 1.00 0.00 H new ATOM 0 HA VAL A 54 1.482 6.271 -7.650 1.00 0.00 H new ATOM 0 HB VAL A 54 1.271 5.977 -5.213 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.621 3.803 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.725 4.593 -5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.148 3.246 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.940 4.169 -4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.597 3.644 -6.639 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.314 5.246 -6.340 1.00 0.00 H new ATOM 839 N GLU A 55 1.589 4.231 -9.074 1.00 0.00 N ATOM 840 CA GLU A 55 1.628 3.104 -9.987 1.00 0.00 C ATOM 841 C GLU A 55 2.613 2.066 -9.462 1.00 0.00 C ATOM 842 O GLU A 55 3.824 2.291 -9.456 1.00 0.00 O ATOM 843 CB GLU A 55 2.034 3.567 -11.386 1.00 0.00 C ATOM 844 CG GLU A 55 1.134 4.657 -11.948 1.00 0.00 C ATOM 845 CD GLU A 55 1.570 5.124 -13.325 1.00 0.00 C ATOM 846 OE1 GLU A 55 2.591 5.841 -13.420 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.898 4.777 -14.319 1.00 0.00 O ATOM 0 H GLU A 55 2.376 4.874 -9.166 1.00 0.00 H new ATOM 0 HA GLU A 55 0.636 2.657 -10.052 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.060 3.934 -11.356 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.021 2.712 -12.061 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.111 4.286 -12.002 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.129 5.507 -11.265 1.00 0.00 H new ATOM 854 N CYS A 56 2.087 0.949 -8.992 1.00 0.00 N ATOM 855 CA CYS A 56 2.908 -0.086 -8.388 1.00 0.00 C ATOM 856 C CYS A 56 3.643 -0.895 -9.455 1.00 0.00 C ATOM 857 O CYS A 56 3.117 -1.145 -10.538 1.00 0.00 O ATOM 858 CB CYS A 56 2.040 -1.005 -7.524 1.00 0.00 C ATOM 859 SG CYS A 56 2.964 -2.268 -6.620 1.00 0.00 S ATOM 0 H CYS A 56 1.090 0.735 -9.017 1.00 0.00 H new ATOM 0 HA CYS A 56 3.656 0.393 -7.756 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.486 -0.396 -6.810 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.305 -1.496 -8.162 1.00 0.00 H new ATOM 0 HG CYS A 56 2.302 -3.387 -6.640 1.00 0.00 H new ATOM 865 N GLY A 57 4.871 -1.286 -9.143 1.00 0.00 N ATOM 866 CA GLY A 57 5.638 -2.105 -10.058 1.00 0.00 C ATOM 867 C GLY A 57 5.405 -3.582 -9.826 1.00 0.00 C ATOM 868 O GLY A 57 5.720 -4.410 -10.677 1.00 0.00 O ATOM 0 H GLY A 57 5.349 -1.051 -8.273 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.369 -1.852 -11.084 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.699 -1.882 -9.942 1.00 0.00 H new ATOM 872 N TYR A 58 4.845 -3.908 -8.667 1.00 0.00 N ATOM 873 CA TYR A 58 4.558 -5.284 -8.308 1.00 0.00 C ATOM 874 C TYR A 58 3.216 -5.722 -8.883 1.00 0.00 C ATOM 875 O TYR A 58 3.016 -6.898 -9.185 1.00 0.00 O ATOM 876 CB TYR A 58 4.557 -5.432 -6.787 1.00 0.00 C ATOM 877 CG TYR A 58 5.929 -5.321 -6.161 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.480 -4.083 -5.855 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.677 -6.458 -5.888 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.737 -3.981 -5.289 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.933 -6.364 -5.321 1.00 0.00 C ATOM 882 CZ TYR A 58 8.462 -5.125 -5.027 1.00 0.00 C ATOM 883 OH TYR A 58 9.714 -5.028 -4.462 1.00 0.00 O ATOM 0 H TYR A 58 4.580 -3.227 -7.956 1.00 0.00 H new ATOM 0 HA TYR A 58 5.333 -5.924 -8.729 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.909 -4.668 -6.358 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.126 -6.399 -6.526 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.917 -3.185 -6.063 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.271 -7.431 -6.122 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.149 -3.011 -5.053 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.499 -7.259 -5.108 1.00 0.00 H new ATOM 0 HH TYR A 58 10.089 -5.925 -4.342 1.00 0.00 H new ATOM 893 N CYS A 59 2.300 -4.773 -9.031 1.00 0.00 N ATOM 894 CA CYS A 59 0.995 -5.058 -9.609 1.00 0.00 C ATOM 895 C CYS A 59 0.400 -3.787 -10.187 1.00 0.00 C ATOM 896 O CYS A 59 0.797 -2.684 -9.820 1.00 0.00 O ATOM 897 CB CYS A 59 0.055 -5.648 -8.556 1.00 0.00 C ATOM 898 SG CYS A 59 -1.503 -6.288 -9.218 1.00 0.00 S ATOM 0 H CYS A 59 2.438 -3.800 -8.758 1.00 0.00 H new ATOM 0 HA CYS A 59 1.119 -5.791 -10.406 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.573 -6.454 -8.035 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.167 -4.881 -7.815 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.223 -6.766 -8.247 1.00 0.00 H new ATOM 904 N ASP A 60 -0.565 -3.948 -11.073 1.00 0.00 N ATOM 905 CA ASP A 60 -1.183 -2.826 -11.758 1.00 0.00 C ATOM 906 C ASP A 60 -2.339 -2.259 -10.930 1.00 0.00 C ATOM 907 O ASP A 60 -3.330 -1.757 -11.458 1.00 0.00 O ATOM 908 CB ASP A 60 -1.663 -3.261 -13.146 1.00 0.00 C ATOM 909 CG ASP A 60 -2.068 -2.090 -14.029 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.268 -1.133 -14.163 1.00 0.00 O ATOM 911 OD2 ASP A 60 -3.169 -2.132 -14.613 1.00 0.00 O ATOM 0 H ASP A 60 -0.942 -4.858 -11.338 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.442 -2.036 -11.880 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -0.870 -3.823 -13.639 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.511 -3.936 -13.036 1.00 0.00 H new ATOM 916 N ARG A 61 -2.197 -2.336 -9.617 1.00 0.00 N ATOM 917 CA ARG A 61 -3.187 -1.789 -8.712 1.00 0.00 C ATOM 918 C ARG A 61 -2.967 -0.296 -8.536 1.00 0.00 C ATOM 919 O ARG A 61 -1.915 0.138 -8.064 1.00 0.00 O ATOM 920 CB ARG A 61 -3.129 -2.493 -7.358 1.00 0.00 C ATOM 921 CG ARG A 61 -3.614 -3.932 -7.393 1.00 0.00 C ATOM 922 CD ARG A 61 -5.025 -4.020 -7.951 1.00 0.00 C ATOM 923 NE ARG A 61 -5.600 -5.361 -7.818 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.509 -5.867 -8.651 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.824 -5.222 -9.764 1.00 0.00 N ATOM 926 NH2 ARG A 61 -7.077 -7.038 -8.394 1.00 0.00 N ATOM 0 H ARG A 61 -1.401 -2.775 -9.155 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.175 -1.953 -9.143 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.102 -2.474 -6.993 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.732 -1.934 -6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.940 -4.532 -8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.590 -4.352 -6.387 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.662 -3.303 -7.434 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.014 -3.736 -9.003 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.286 -5.942 -7.041 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.371 -4.336 -9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.520 -5.612 -10.400 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.819 -7.557 -7.555 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.772 -7.419 -9.036 1.00 0.00 H new ATOM 940 N ARG A 62 -3.964 0.477 -8.926 1.00 0.00 N ATOM 941 CA ARG A 62 -3.877 1.928 -8.862 1.00 0.00 C ATOM 942 C ARG A 62 -4.419 2.441 -7.533 1.00 0.00 C ATOM 943 O ARG A 62 -5.614 2.336 -7.258 1.00 0.00 O ATOM 944 CB ARG A 62 -4.646 2.559 -10.033 1.00 0.00 C ATOM 945 CG ARG A 62 -4.695 4.084 -10.001 1.00 0.00 C ATOM 946 CD ARG A 62 -5.389 4.649 -11.233 1.00 0.00 C ATOM 947 NE ARG A 62 -4.608 4.437 -12.451 1.00 0.00 N ATOM 948 CZ ARG A 62 -5.084 4.598 -13.686 1.00 0.00 C ATOM 949 NH1 ARG A 62 -6.356 4.931 -13.884 1.00 0.00 N ATOM 950 NH2 ARG A 62 -4.285 4.423 -14.729 1.00 0.00 N ATOM 0 H ARG A 62 -4.848 0.124 -9.292 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.828 2.214 -8.937 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.186 2.241 -10.968 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.666 2.174 -10.033 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.220 4.413 -9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.681 4.480 -9.940 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -6.367 4.181 -11.344 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -5.561 5.716 -11.094 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.635 4.147 -12.349 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -6.978 5.066 -13.087 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.710 5.052 -14.833 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.308 4.166 -14.586 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.647 4.546 -15.675 1.00 0.00 H new ATOM 964 N TYR A 63 -3.539 2.981 -6.709 1.00 0.00 N ATOM 965 CA TYR A 63 -3.953 3.570 -5.448 1.00 0.00 C ATOM 966 C TYR A 63 -3.940 5.082 -5.579 1.00 0.00 C ATOM 967 O TYR A 63 -2.881 5.690 -5.733 1.00 0.00 O ATOM 968 CB TYR A 63 -3.040 3.129 -4.300 1.00 0.00 C ATOM 969 CG TYR A 63 -3.012 1.635 -4.082 1.00 0.00 C ATOM 970 CD1 TYR A 63 -4.024 0.999 -3.377 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.970 0.864 -4.572 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.998 -0.368 -3.168 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.935 -0.501 -4.370 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.951 -1.112 -3.668 1.00 0.00 C ATOM 975 OH TYR A 63 -2.916 -2.471 -3.466 1.00 0.00 O ATOM 0 H TYR A 63 -2.536 3.024 -6.889 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.961 3.227 -5.215 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.026 3.476 -4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.368 3.615 -3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.845 1.581 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.171 1.340 -5.122 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.793 -0.849 -2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.116 -1.087 -4.760 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.990 -2.786 -3.523 1.00 0.00 H new ATOM 985 N ILE A 64 -5.113 5.686 -5.552 1.00 0.00 N ATOM 986 CA ILE A 64 -5.230 7.120 -5.731 1.00 0.00 C ATOM 987 C ILE A 64 -5.721 7.771 -4.446 1.00 0.00 C ATOM 988 O ILE A 64 -6.622 7.255 -3.781 1.00 0.00 O ATOM 989 CB ILE A 64 -6.184 7.462 -6.904 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.230 8.971 -7.144 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.583 6.921 -6.649 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.147 9.383 -8.274 1.00 0.00 C ATOM 0 H ILE A 64 -6.000 5.204 -5.407 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.243 7.512 -5.974 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.793 6.982 -7.801 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.553 9.465 -6.228 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.222 9.326 -7.359 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.230 7.176 -7.488 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.540 5.837 -6.540 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.983 7.362 -5.736 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.126 10.467 -8.383 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.813 8.919 -9.202 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.164 9.060 -8.053 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.115 8.886 -4.078 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.541 9.611 -2.900 1.00 0.00 C ATOM 1006 C HIS A 65 -6.821 10.371 -3.213 1.00 0.00 C ATOM 1007 O HIS A 65 -6.979 10.910 -4.311 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.447 10.566 -2.434 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.714 11.161 -1.090 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.489 12.284 -0.939 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.295 10.748 0.127 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.518 12.529 0.359 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.807 11.626 1.044 1.00 0.00 N ATOM 0 H HIS A 65 -4.330 9.305 -4.577 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.733 8.904 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.497 10.032 -2.405 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.340 11.368 -3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.675 9.889 0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.049 13.354 0.810 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.672 11.597 2.055 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.726 10.414 -2.249 1.00 0.00 N ATOM 1022 CA GLU A 66 -9.033 11.021 -2.442 1.00 0.00 C ATOM 1023 C GLU A 66 -8.943 12.502 -2.809 1.00 0.00 C ATOM 1024 O GLU A 66 -9.891 13.066 -3.349 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.869 10.844 -1.181 1.00 0.00 C ATOM 1026 CG GLU A 66 -9.275 11.506 0.050 1.00 0.00 C ATOM 1027 CD GLU A 66 -10.106 11.263 1.283 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -11.230 11.795 1.362 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -9.648 10.521 2.172 1.00 0.00 O ATOM 0 H GLU A 66 -7.577 10.031 -1.315 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.509 10.514 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.864 11.253 -1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.992 9.779 -0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.266 11.127 0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -9.189 12.579 -0.122 1.00 0.00 H new ATOM 1036 N SER A 67 -7.807 13.128 -2.528 1.00 0.00 N ATOM 1037 CA SER A 67 -7.609 14.526 -2.883 1.00 0.00 C ATOM 1038 C SER A 67 -7.625 14.693 -4.402 1.00 0.00 C ATOM 1039 O SER A 67 -8.144 15.683 -4.919 1.00 0.00 O ATOM 1040 CB SER A 67 -6.294 15.051 -2.297 1.00 0.00 C ATOM 1041 OG SER A 67 -6.137 16.438 -2.547 1.00 0.00 O ATOM 0 H SER A 67 -7.013 12.692 -2.058 1.00 0.00 H new ATOM 0 HA SER A 67 -8.427 15.110 -2.461 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.273 14.868 -1.223 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.456 14.504 -2.730 1.00 0.00 H new ATOM 0 HG SER A 67 -5.291 16.746 -2.161 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.088 13.704 -5.116 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.056 13.747 -6.572 1.00 0.00 C ATOM 1049 C PHE A 68 -8.422 13.365 -7.127 1.00 0.00 C ATOM 1050 O PHE A 68 -8.756 13.670 -8.272 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.984 12.796 -7.112 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.525 13.134 -8.503 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.821 14.302 -8.745 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.792 12.287 -9.565 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.389 14.616 -10.020 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.363 12.595 -10.840 1.00 0.00 C ATOM 1057 CZ PHE A 68 -4.662 13.763 -11.069 1.00 0.00 C ATOM 0 H PHE A 68 -6.671 12.867 -4.709 1.00 0.00 H new ATOM 0 HA PHE A 68 -6.810 14.760 -6.889 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.125 12.812 -6.441 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.376 11.779 -7.105 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.607 14.975 -7.928 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.343 11.374 -9.394 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.838 15.528 -10.195 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.575 11.923 -11.658 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.329 14.008 -12.067 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.212 12.707 -6.288 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.555 12.286 -6.663 1.00 0.00 C ATOM 1069 C ALA A 69 -11.563 13.395 -6.388 1.00 0.00 C ATOM 1070 O ALA A 69 -12.597 13.483 -7.051 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.940 11.016 -5.917 1.00 0.00 C ATOM 0 H ALA A 69 -8.943 12.452 -5.338 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.564 12.075 -7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.946 10.714 -6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.237 10.221 -6.165 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.913 11.202 -4.843 1.00 0.00 H new