USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 -103:sc= 1.88 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -4.25! C(o=-2.8!,f=-2.6!) USER MOD Set 1.3: A 56 CYS SG : rot 180:sc= 1.12 USER MOD Set 1.4: A 59 CYS SG : rot 12:sc= -2.89! USER MOD Set 1.5: A 63 TYR OH : rot 16:sc= 1.34 USER MOD Single : A 25 SER OG : rot 87:sc= 1.27 USER MOD Single : A 26 THR OG1 : rot -122:sc= 0.245 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -2.56! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.192 K(o=0.19,f=-2.1!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.013 2.401 -5.709 1.00 0.00 N ATOM 352 CA VAL A 22 -8.027 2.428 -4.254 1.00 0.00 C ATOM 353 C VAL A 22 -7.832 3.857 -3.763 1.00 0.00 C ATOM 354 O VAL A 22 -6.812 4.490 -4.056 1.00 0.00 O ATOM 355 CB VAL A 22 -6.926 1.529 -3.647 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.063 1.466 -2.129 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.971 0.129 -4.245 1.00 0.00 C ATOM 0 HA VAL A 22 -8.994 2.044 -3.930 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.959 1.969 -3.891 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.280 0.829 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.969 2.469 -1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.038 1.055 -1.868 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.186 -0.482 -3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.942 -0.323 -4.041 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.818 0.189 -5.323 1.00 0.00 H new ATOM 367 N VAL A 23 -8.807 4.365 -3.029 1.00 0.00 N ATOM 368 CA VAL A 23 -8.766 5.732 -2.547 1.00 0.00 C ATOM 369 C VAL A 23 -8.106 5.796 -1.178 1.00 0.00 C ATOM 370 O VAL A 23 -8.492 5.075 -0.254 1.00 0.00 O ATOM 371 CB VAL A 23 -10.183 6.332 -2.462 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.124 7.794 -2.064 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.915 6.165 -3.785 1.00 0.00 C ATOM 0 H VAL A 23 -9.641 3.846 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.180 6.315 -3.257 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.737 5.792 -1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.135 8.197 -2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.644 7.887 -1.090 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.551 8.350 -2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.914 6.595 -3.705 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.362 6.676 -4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.994 5.105 -4.026 1.00 0.00 H new ATOM 383 N VAL A 24 -7.109 6.657 -1.053 1.00 0.00 N ATOM 384 CA VAL A 24 -6.378 6.803 0.196 1.00 0.00 C ATOM 385 C VAL A 24 -6.186 8.271 0.545 1.00 0.00 C ATOM 386 O VAL A 24 -6.157 9.130 -0.334 1.00 0.00 O ATOM 387 CB VAL A 24 -4.993 6.120 0.139 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.138 4.612 0.009 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.158 6.673 -1.008 1.00 0.00 C ATOM 0 H VAL A 24 -6.786 7.267 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.978 6.315 0.964 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.476 6.338 1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.150 4.153 -0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.685 4.224 0.868 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.683 4.376 -0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.188 6.175 -1.025 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.674 6.496 -1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.013 7.744 -0.869 1.00 0.00 H new ATOM 399 N SER A 25 -6.070 8.554 1.833 1.00 0.00 N ATOM 400 CA SER A 25 -5.767 9.897 2.296 1.00 0.00 C ATOM 401 C SER A 25 -4.381 9.889 2.935 1.00 0.00 C ATOM 402 O SER A 25 -4.004 10.788 3.685 1.00 0.00 O ATOM 403 CB SER A 25 -6.840 10.364 3.292 1.00 0.00 C ATOM 404 OG SER A 25 -6.777 11.766 3.514 1.00 0.00 O ATOM 0 H SER A 25 -6.182 7.867 2.579 1.00 0.00 H new ATOM 0 HA SER A 25 -5.768 10.596 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.827 10.100 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.711 9.840 4.239 1.00 0.00 H new ATOM 0 HG SER A 25 -7.311 12.229 2.835 1.00 0.00 H new ATOM 410 N THR A 26 -3.620 8.851 2.606 1.00 0.00 N ATOM 411 CA THR A 26 -2.277 8.675 3.136 1.00 0.00 C ATOM 412 C THR A 26 -1.257 8.707 1.999 1.00 0.00 C ATOM 413 O THR A 26 -1.595 8.419 0.850 1.00 0.00 O ATOM 414 CB THR A 26 -2.156 7.346 3.914 1.00 0.00 C ATOM 415 OG1 THR A 26 -0.807 7.144 4.358 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.591 6.170 3.056 1.00 0.00 C ATOM 0 H THR A 26 -3.916 8.113 1.968 1.00 0.00 H new ATOM 0 HA THR A 26 -2.075 9.494 3.826 1.00 0.00 H new ATOM 0 HB THR A 26 -2.814 7.408 4.781 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.465 6.301 3.993 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.496 5.247 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.630 6.304 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.960 6.114 2.169 1.00 0.00 H new ATOM 424 N TRP A 27 -0.019 9.067 2.318 1.00 0.00 N ATOM 425 CA TRP A 27 1.034 9.163 1.318 1.00 0.00 C ATOM 426 C TRP A 27 1.877 7.890 1.265 1.00 0.00 C ATOM 427 O TRP A 27 2.707 7.720 0.372 1.00 0.00 O ATOM 428 CB TRP A 27 1.916 10.373 1.607 1.00 0.00 C ATOM 429 CG TRP A 27 1.215 11.680 1.379 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.869 12.601 2.325 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.760 12.203 0.124 1.00 0.00 C ATOM 432 NE1 TRP A 27 0.238 13.670 1.734 1.00 0.00 N ATOM 433 CE2 TRP A 27 0.157 13.449 0.384 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.809 11.742 -1.196 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.393 14.236 -0.625 1.00 0.00 C ATOM 436 CZ3 TRP A 27 0.262 12.524 -2.197 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.333 13.759 -1.906 1.00 0.00 C ATOM 0 H TRP A 27 0.279 9.298 3.266 1.00 0.00 H new ATOM 0 HA TRP A 27 0.563 9.286 0.343 1.00 0.00 H new ATOM 0 HB2 TRP A 27 2.259 10.327 2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.803 10.328 0.975 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.063 12.504 3.383 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.113 14.494 2.222 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.266 10.792 -1.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.851 15.189 -0.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.294 12.177 -3.219 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.753 14.346 -2.709 1.00 0.00 H new ATOM 448 N LYS A 28 1.666 7.001 2.222 1.00 0.00 N ATOM 449 CA LYS A 28 2.330 5.702 2.220 1.00 0.00 C ATOM 450 C LYS A 28 1.304 4.590 2.325 1.00 0.00 C ATOM 451 O LYS A 28 0.530 4.535 3.280 1.00 0.00 O ATOM 452 CB LYS A 28 3.348 5.578 3.356 1.00 0.00 C ATOM 453 CG LYS A 28 4.672 6.265 3.073 1.00 0.00 C ATOM 454 CD LYS A 28 5.737 5.817 4.058 1.00 0.00 C ATOM 455 CE LYS A 28 7.110 6.344 3.677 1.00 0.00 C ATOM 456 NZ LYS A 28 8.174 5.801 4.562 1.00 0.00 N ATOM 0 H LYS A 28 1.040 7.153 3.013 1.00 0.00 H new ATOM 0 HA LYS A 28 2.871 5.614 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.918 6.000 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.532 4.522 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.993 6.039 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.546 7.346 3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.478 6.165 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.763 4.728 4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.327 6.079 2.642 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.110 7.433 3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.096 6.183 4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.980 6.075 5.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.191 4.764 4.489 1.00 0.00 H new ATOM 470 N VAL A 29 1.301 3.704 1.346 1.00 0.00 N ATOM 471 CA VAL A 29 0.319 2.644 1.288 1.00 0.00 C ATOM 472 C VAL A 29 0.975 1.272 1.339 1.00 0.00 C ATOM 473 O VAL A 29 1.965 1.012 0.653 1.00 0.00 O ATOM 474 CB VAL A 29 -0.547 2.754 0.017 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.465 3.961 0.105 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.322 2.845 -1.232 1.00 0.00 C ATOM 0 H VAL A 29 1.972 3.700 0.578 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.321 2.757 2.163 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.155 1.852 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.070 4.025 -0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.118 3.859 0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.867 4.867 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.315 2.922 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.960 3.726 -1.168 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.943 1.952 -1.309 1.00 0.00 H new ATOM 486 N ALA A 30 0.435 0.404 2.176 1.00 0.00 N ATOM 487 CA ALA A 30 0.894 -0.971 2.247 1.00 0.00 C ATOM 488 C ALA A 30 0.124 -1.815 1.246 1.00 0.00 C ATOM 489 O ALA A 30 -1.078 -2.033 1.400 1.00 0.00 O ATOM 490 CB ALA A 30 0.725 -1.520 3.657 1.00 0.00 C ATOM 0 H ALA A 30 -0.325 0.629 2.818 1.00 0.00 H new ATOM 0 HA ALA A 30 1.955 -1.006 1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.075 -2.552 3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.307 -0.917 4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.328 -1.484 3.938 1.00 0.00 H new ATOM 496 N CYS A 31 0.802 -2.267 0.209 1.00 0.00 N ATOM 497 CA CYS A 31 0.153 -3.041 -0.823 1.00 0.00 C ATOM 498 C CYS A 31 0.216 -4.514 -0.468 1.00 0.00 C ATOM 499 O CYS A 31 1.222 -4.999 0.054 1.00 0.00 O ATOM 500 CB CYS A 31 0.791 -2.777 -2.183 1.00 0.00 C ATOM 501 SG CYS A 31 -0.203 -3.353 -3.576 1.00 0.00 S ATOM 0 H CYS A 31 1.799 -2.111 0.062 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.892 -2.739 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.965 -1.706 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.766 -3.264 -2.218 1.00 0.00 H new ATOM 0 HG CYS A 31 0.294 -4.464 -4.033 1.00 0.00 H new ATOM 507 N ASP A 32 -0.860 -5.215 -0.750 1.00 0.00 N ATOM 508 CA ASP A 32 -1.022 -6.580 -0.271 1.00 0.00 C ATOM 509 C ASP A 32 -1.358 -7.524 -1.423 1.00 0.00 C ATOM 510 O ASP A 32 -1.865 -8.628 -1.221 1.00 0.00 O ATOM 511 CB ASP A 32 -2.120 -6.603 0.794 1.00 0.00 C ATOM 512 CG ASP A 32 -2.083 -7.842 1.663 1.00 0.00 C ATOM 513 OD1 ASP A 32 -1.013 -8.142 2.236 1.00 0.00 O ATOM 514 OD2 ASP A 32 -3.137 -8.497 1.816 1.00 0.00 O ATOM 0 H ASP A 32 -1.639 -4.867 -1.309 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.086 -6.925 0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.022 -5.721 1.426 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.092 -6.539 0.305 1.00 0.00 H new ATOM 519 N GLY A 33 -1.051 -7.082 -2.635 1.00 0.00 N ATOM 520 CA GLY A 33 -1.310 -7.887 -3.812 1.00 0.00 C ATOM 521 C GLY A 33 -2.702 -7.671 -4.361 1.00 0.00 C ATOM 522 O GLY A 33 -3.151 -6.537 -4.501 1.00 0.00 O ATOM 0 H GLY A 33 -0.625 -6.175 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.577 -7.647 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.179 -8.940 -3.565 1.00 0.00 H new ATOM 591 N HIS A 40 1.233 -10.602 -4.170 1.00 0.00 N ATOM 592 CA HIS A 40 2.584 -10.511 -3.632 1.00 0.00 C ATOM 593 C HIS A 40 2.556 -10.315 -2.115 1.00 0.00 C ATOM 594 O HIS A 40 1.524 -9.937 -1.553 1.00 0.00 O ATOM 595 CB HIS A 40 3.339 -9.350 -4.297 1.00 0.00 C ATOM 596 CG HIS A 40 2.709 -8.002 -4.083 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.868 -7.255 -2.939 1.00 0.00 N ATOM 598 CD2 HIS A 40 1.910 -7.266 -4.896 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.181 -6.120 -3.084 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.580 -6.074 -4.257 1.00 0.00 N ATOM 0 HA HIS A 40 3.101 -11.446 -3.848 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.359 -9.327 -3.913 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.406 -9.541 -5.368 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.416 -7.522 -2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.582 -7.559 -5.883 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.125 -5.341 -2.338 1.00 0.00 H new ATOM 608 N PRO A 41 3.684 -10.582 -1.431 1.00 0.00 N ATOM 609 CA PRO A 41 3.827 -10.288 -0.004 1.00 0.00 C ATOM 610 C PRO A 41 3.681 -8.795 0.262 1.00 0.00 C ATOM 611 O PRO A 41 3.909 -7.979 -0.628 1.00 0.00 O ATOM 612 CB PRO A 41 5.248 -10.759 0.333 1.00 0.00 C ATOM 613 CG PRO A 41 5.950 -10.849 -0.979 1.00 0.00 C ATOM 614 CD PRO A 41 4.896 -11.205 -1.985 1.00 0.00 C ATOM 0 HA PRO A 41 3.065 -10.780 0.600 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.748 -10.057 1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.234 -11.724 0.839 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.428 -9.903 -1.232 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.735 -11.605 -0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.134 -10.814 -2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.784 -12.284 -2.087 1.00 0.00 H new ATOM 622 N ARG A 42 3.317 -8.444 1.481 1.00 0.00 N ATOM 623 CA ARG A 42 2.995 -7.062 1.817 1.00 0.00 C ATOM 624 C ARG A 42 4.208 -6.149 1.663 1.00 0.00 C ATOM 625 O ARG A 42 5.244 -6.367 2.289 1.00 0.00 O ATOM 626 CB ARG A 42 2.457 -6.993 3.242 1.00 0.00 C ATOM 627 CG ARG A 42 1.915 -5.631 3.633 1.00 0.00 C ATOM 628 CD ARG A 42 0.959 -5.753 4.804 1.00 0.00 C ATOM 629 NE ARG A 42 -0.121 -6.691 4.503 1.00 0.00 N ATOM 630 CZ ARG A 42 -0.989 -7.157 5.393 1.00 0.00 C ATOM 631 NH1 ARG A 42 -0.914 -6.794 6.670 1.00 0.00 N ATOM 632 NH2 ARG A 42 -1.926 -8.008 4.996 1.00 0.00 N ATOM 0 H ARG A 42 3.235 -9.097 2.261 1.00 0.00 H new ATOM 0 HA ARG A 42 2.232 -6.712 1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.666 -7.734 3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.253 -7.268 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.739 -4.968 3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.402 -5.180 2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.502 -6.089 5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.541 -4.775 5.040 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.215 -7.011 3.539 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.184 -6.151 6.975 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.587 -7.159 7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.973 -8.296 4.019 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.600 -8.375 5.668 1.00 0.00 H new ATOM 646 N VAL A 43 4.065 -5.131 0.820 1.00 0.00 N ATOM 647 CA VAL A 43 5.131 -4.164 0.588 1.00 0.00 C ATOM 648 C VAL A 43 4.614 -2.763 0.893 1.00 0.00 C ATOM 649 O VAL A 43 3.409 -2.520 0.856 1.00 0.00 O ATOM 650 CB VAL A 43 5.642 -4.200 -0.874 1.00 0.00 C ATOM 651 CG1 VAL A 43 6.951 -3.442 -1.021 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.797 -5.628 -1.377 1.00 0.00 C ATOM 0 H VAL A 43 3.216 -4.954 0.284 1.00 0.00 H new ATOM 0 HA VAL A 43 5.962 -4.425 1.244 1.00 0.00 H new ATOM 0 HB VAL A 43 4.889 -3.705 -1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.283 -3.486 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.803 -2.402 -0.731 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.707 -3.894 -0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.157 -5.614 -2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.512 -6.159 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.833 -6.135 -1.337 1.00 0.00 H new ATOM 662 N TRP A 44 5.520 -1.851 1.181 1.00 0.00 N ATOM 663 CA TRP A 44 5.162 -0.495 1.522 1.00 0.00 C ATOM 664 C TRP A 44 5.569 0.457 0.407 1.00 0.00 C ATOM 665 O TRP A 44 6.744 0.544 0.050 1.00 0.00 O ATOM 666 CB TRP A 44 5.840 -0.117 2.834 1.00 0.00 C ATOM 667 CG TRP A 44 5.253 -0.818 4.017 1.00 0.00 C ATOM 668 CD1 TRP A 44 5.568 -2.063 4.481 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.236 -0.314 4.882 1.00 0.00 C ATOM 670 NE1 TRP A 44 4.800 -2.362 5.579 1.00 0.00 N ATOM 671 CE2 TRP A 44 3.978 -1.301 5.847 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.522 0.881 4.931 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.030 -1.133 6.851 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.581 1.053 5.928 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.343 0.051 6.879 1.00 0.00 C ATOM 0 H TRP A 44 6.524 -2.032 1.184 1.00 0.00 H new ATOM 0 HA TRP A 44 4.081 -0.421 1.644 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.902 -0.353 2.769 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.761 0.960 2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.311 -2.716 4.048 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.836 -3.233 6.109 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.701 1.659 4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.843 -1.907 7.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.020 1.974 5.975 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.603 0.216 7.649 1.00 0.00 H new ATOM 686 N LEU A 45 4.592 1.153 -0.151 1.00 0.00 N ATOM 687 CA LEU A 45 4.834 2.065 -1.246 1.00 0.00 C ATOM 688 C LEU A 45 4.673 3.504 -0.783 1.00 0.00 C ATOM 689 O LEU A 45 4.070 3.769 0.258 1.00 0.00 O ATOM 690 CB LEU A 45 3.863 1.782 -2.387 1.00 0.00 C ATOM 691 CG LEU A 45 3.929 0.368 -2.971 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.864 0.184 -4.043 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.315 0.089 -3.539 1.00 0.00 C ATOM 0 H LEU A 45 3.617 1.099 0.143 1.00 0.00 H new ATOM 0 HA LEU A 45 5.855 1.919 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.849 1.963 -2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.052 2.497 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 45 3.737 -0.345 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.925 -0.826 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.878 0.341 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.025 0.906 -4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.344 -0.920 -3.950 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.537 0.808 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.058 0.179 -2.747 1.00 0.00 H new ATOM 705 N SER A 46 5.200 4.427 -1.568 1.00 0.00 N ATOM 706 CA SER A 46 5.106 5.842 -1.260 1.00 0.00 C ATOM 707 C SER A 46 4.510 6.588 -2.447 1.00 0.00 C ATOM 708 O SER A 46 4.930 6.387 -3.588 1.00 0.00 O ATOM 709 CB SER A 46 6.486 6.393 -0.909 1.00 0.00 C ATOM 710 OG SER A 46 7.064 5.653 0.155 1.00 0.00 O ATOM 0 H SER A 46 5.702 4.218 -2.431 1.00 0.00 H new ATOM 0 HA SER A 46 4.453 5.983 -0.399 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.134 6.349 -1.784 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.403 7.442 -0.626 1.00 0.00 H new ATOM 0 HG SER A 46 7.948 6.019 0.365 1.00 0.00 H new ATOM 716 N ILE A 47 3.528 7.429 -2.172 1.00 0.00 N ATOM 717 CA ILE A 47 2.793 8.125 -3.220 1.00 0.00 C ATOM 718 C ILE A 47 3.435 9.474 -3.546 1.00 0.00 C ATOM 719 O ILE A 47 3.726 10.263 -2.647 1.00 0.00 O ATOM 720 CB ILE A 47 1.321 8.351 -2.804 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.658 7.013 -2.461 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.551 9.068 -3.904 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.789 7.138 -2.047 1.00 0.00 C ATOM 0 H ILE A 47 3.218 7.649 -1.226 1.00 0.00 H new ATOM 0 HA ILE A 47 2.825 7.494 -4.108 1.00 0.00 H new ATOM 0 HB ILE A 47 1.306 8.984 -1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.723 6.354 -3.327 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.217 6.537 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.482 9.216 -3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.013 10.036 -4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.570 8.467 -4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.189 6.150 -1.820 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.861 7.771 -1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.363 7.584 -2.859 1.00 0.00 H new ATOM 735 N PRO A 48 3.687 9.735 -4.838 1.00 0.00 N ATOM 736 CA PRO A 48 4.191 11.030 -5.306 1.00 0.00 C ATOM 737 C PRO A 48 3.256 12.176 -4.911 1.00 0.00 C ATOM 738 O PRO A 48 2.048 12.129 -5.157 1.00 0.00 O ATOM 739 CB PRO A 48 4.257 10.866 -6.828 1.00 0.00 C ATOM 740 CG PRO A 48 4.321 9.396 -7.052 1.00 0.00 C ATOM 741 CD PRO A 48 3.519 8.778 -5.943 1.00 0.00 C ATOM 0 HA PRO A 48 5.155 11.286 -4.866 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.382 11.302 -7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.132 11.367 -7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.910 9.131 -8.026 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.352 9.042 -7.033 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.471 8.661 -6.220 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.891 7.788 -5.679 1.00 0.00 H new ATOM 749 N HIS A 49 3.830 13.209 -4.310 1.00 0.00 N ATOM 750 CA HIS A 49 3.052 14.275 -3.688 1.00 0.00 C ATOM 751 C HIS A 49 2.509 15.275 -4.704 1.00 0.00 C ATOM 752 O HIS A 49 1.539 15.976 -4.423 1.00 0.00 O ATOM 753 CB HIS A 49 3.901 15.008 -2.646 1.00 0.00 C ATOM 754 CG HIS A 49 4.129 14.231 -1.381 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.700 14.669 -0.146 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.754 13.048 -1.159 1.00 0.00 C ATOM 757 CE1 HIS A 49 4.052 13.794 0.777 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.691 12.804 0.190 1.00 0.00 N ATOM 0 H HIS A 49 4.840 13.333 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 49 2.196 13.803 -3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.867 15.253 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.416 15.952 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.215 12.416 -1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.850 13.876 1.835 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.077 11.987 0.662 1.00 0.00 H new ATOM 767 N GLU A 50 3.115 15.349 -5.879 1.00 0.00 N ATOM 768 CA GLU A 50 2.699 16.337 -6.867 1.00 0.00 C ATOM 769 C GLU A 50 1.589 15.786 -7.759 1.00 0.00 C ATOM 770 O GLU A 50 0.804 16.546 -8.332 1.00 0.00 O ATOM 771 CB GLU A 50 3.884 16.809 -7.728 1.00 0.00 C ATOM 772 CG GLU A 50 4.497 15.728 -8.611 1.00 0.00 C ATOM 773 CD GLU A 50 5.384 14.771 -7.843 1.00 0.00 C ATOM 774 OE1 GLU A 50 4.853 13.852 -7.196 1.00 0.00 O ATOM 775 OE2 GLU A 50 6.622 14.946 -7.874 1.00 0.00 O ATOM 0 H GLU A 50 3.885 14.747 -6.171 1.00 0.00 H new ATOM 0 HA GLU A 50 2.313 17.197 -6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.551 17.631 -8.361 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.658 17.205 -7.071 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.699 15.166 -9.095 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.080 16.200 -9.402 1.00 0.00 H new ATOM 782 N THR A 51 1.527 14.467 -7.870 1.00 0.00 N ATOM 783 CA THR A 51 0.533 13.820 -8.712 1.00 0.00 C ATOM 784 C THR A 51 -0.666 13.358 -7.895 1.00 0.00 C ATOM 785 O THR A 51 -1.811 13.564 -8.292 1.00 0.00 O ATOM 786 CB THR A 51 1.142 12.627 -9.464 1.00 0.00 C ATOM 787 OG1 THR A 51 1.889 11.813 -8.553 1.00 0.00 O ATOM 788 CG2 THR A 51 2.049 13.101 -10.587 1.00 0.00 C ATOM 0 H THR A 51 2.154 13.824 -7.387 1.00 0.00 H new ATOM 0 HA THR A 51 0.193 14.558 -9.439 1.00 0.00 H new ATOM 0 HB THR A 51 0.331 12.043 -9.898 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.275 11.052 -9.035 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.468 12.238 -11.105 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.473 13.702 -11.291 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.857 13.703 -10.172 1.00 0.00 H new ATOM 796 N GLY A 52 -0.401 12.738 -6.750 1.00 0.00 N ATOM 797 CA GLY A 52 -1.477 12.301 -5.885 1.00 0.00 C ATOM 798 C GLY A 52 -1.916 10.879 -6.169 1.00 0.00 C ATOM 799 O GLY A 52 -3.010 10.476 -5.784 1.00 0.00 O ATOM 0 H GLY A 52 0.537 12.532 -6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.156 12.377 -4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.329 12.971 -6.005 1.00 0.00 H new ATOM 803 N PHE A 53 -1.070 10.123 -6.859 1.00 0.00 N ATOM 804 CA PHE A 53 -1.349 8.722 -7.147 1.00 0.00 C ATOM 805 C PHE A 53 -0.047 7.959 -7.357 1.00 0.00 C ATOM 806 O PHE A 53 0.951 8.540 -7.779 1.00 0.00 O ATOM 807 CB PHE A 53 -2.267 8.574 -8.373 1.00 0.00 C ATOM 808 CG PHE A 53 -1.826 9.350 -9.587 1.00 0.00 C ATOM 809 CD1 PHE A 53 -0.894 8.823 -10.468 1.00 0.00 C ATOM 810 CD2 PHE A 53 -2.351 10.607 -9.847 1.00 0.00 C ATOM 811 CE1 PHE A 53 -0.492 9.537 -11.582 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.954 11.322 -10.960 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.023 10.788 -11.828 1.00 0.00 C ATOM 0 H PHE A 53 -0.182 10.459 -7.231 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.872 8.298 -6.290 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.331 7.518 -8.637 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.272 8.895 -8.098 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.477 7.844 -10.282 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.079 11.032 -9.171 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.237 9.117 -12.259 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.372 12.299 -11.151 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.711 11.347 -12.698 1.00 0.00 H new ATOM 823 N VAL A 54 -0.059 6.667 -7.059 1.00 0.00 N ATOM 824 CA VAL A 54 1.145 5.855 -7.159 1.00 0.00 C ATOM 825 C VAL A 54 0.904 4.636 -8.047 1.00 0.00 C ATOM 826 O VAL A 54 -0.174 4.035 -8.019 1.00 0.00 O ATOM 827 CB VAL A 54 1.640 5.405 -5.763 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.639 4.483 -5.088 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.002 4.731 -5.858 1.00 0.00 C ATOM 0 H VAL A 54 -0.887 6.160 -6.747 1.00 0.00 H new ATOM 0 HA VAL A 54 1.920 6.474 -7.612 1.00 0.00 H new ATOM 0 HB VAL A 54 1.739 6.301 -5.150 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.019 4.187 -4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.311 5.004 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.489 3.596 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.327 4.425 -4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.930 3.855 -6.502 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.726 5.431 -6.276 1.00 0.00 H new ATOM 839 N GLU A 55 1.910 4.288 -8.838 1.00 0.00 N ATOM 840 CA GLU A 55 1.822 3.149 -9.736 1.00 0.00 C ATOM 841 C GLU A 55 2.466 1.927 -9.090 1.00 0.00 C ATOM 842 O GLU A 55 3.429 2.054 -8.326 1.00 0.00 O ATOM 843 CB GLU A 55 2.527 3.478 -11.050 1.00 0.00 C ATOM 844 CG GLU A 55 2.145 4.832 -11.634 1.00 0.00 C ATOM 845 CD GLU A 55 0.723 4.885 -12.144 1.00 0.00 C ATOM 846 OE1 GLU A 55 0.234 3.862 -12.655 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.092 5.960 -12.047 1.00 0.00 O ATOM 0 H GLU A 55 2.801 4.783 -8.874 1.00 0.00 H new ATOM 0 HA GLU A 55 0.773 2.929 -9.937 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.605 3.454 -10.888 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.297 2.701 -11.779 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.279 5.599 -10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.826 5.072 -12.451 1.00 0.00 H new ATOM 854 N CYS A 56 1.941 0.751 -9.387 1.00 0.00 N ATOM 855 CA CYS A 56 2.471 -0.483 -8.826 1.00 0.00 C ATOM 856 C CYS A 56 3.032 -1.372 -9.927 1.00 0.00 C ATOM 857 O CYS A 56 2.313 -1.766 -10.845 1.00 0.00 O ATOM 858 CB CYS A 56 1.384 -1.239 -8.054 1.00 0.00 C ATOM 859 SG CYS A 56 1.968 -2.735 -7.227 1.00 0.00 S ATOM 0 H CYS A 56 1.147 0.623 -10.014 1.00 0.00 H new ATOM 0 HA CYS A 56 3.274 -0.222 -8.137 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.952 -0.571 -7.309 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.584 -1.507 -8.744 1.00 0.00 H new ATOM 0 HG CYS A 56 0.978 -3.300 -6.602 1.00 0.00 H new ATOM 865 N GLY A 57 4.320 -1.672 -9.835 1.00 0.00 N ATOM 866 CA GLY A 57 4.938 -2.586 -10.776 1.00 0.00 C ATOM 867 C GLY A 57 4.881 -4.017 -10.282 1.00 0.00 C ATOM 868 O GLY A 57 5.306 -4.948 -10.972 1.00 0.00 O ATOM 0 H GLY A 57 4.949 -1.298 -9.125 1.00 0.00 H new ATOM 0 HA2 GLY A 57 4.434 -2.513 -11.740 1.00 0.00 H new ATOM 0 HA3 GLY A 57 5.977 -2.297 -10.936 1.00 0.00 H new ATOM 872 N TYR A 58 4.350 -4.184 -9.076 1.00 0.00 N ATOM 873 CA TYR A 58 4.195 -5.500 -8.479 1.00 0.00 C ATOM 874 C TYR A 58 2.903 -6.159 -8.955 1.00 0.00 C ATOM 875 O TYR A 58 2.902 -7.325 -9.358 1.00 0.00 O ATOM 876 CB TYR A 58 4.200 -5.403 -6.951 1.00 0.00 C ATOM 877 CG TYR A 58 5.367 -6.103 -6.294 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.455 -7.489 -6.292 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.380 -5.381 -5.679 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.513 -8.136 -5.689 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.444 -6.020 -5.074 1.00 0.00 C ATOM 882 CZ TYR A 58 7.507 -7.398 -5.085 1.00 0.00 C ATOM 883 OH TYR A 58 8.563 -8.044 -4.483 1.00 0.00 O ATOM 0 H TYR A 58 4.018 -3.417 -8.491 1.00 0.00 H new ATOM 0 HA TYR A 58 5.038 -6.115 -8.794 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.212 -4.352 -6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.272 -5.827 -6.567 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.681 -8.070 -6.771 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.335 -4.302 -5.673 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.562 -9.215 -5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.222 -5.444 -4.595 1.00 0.00 H new ATOM 0 HH TYR A 58 9.179 -7.382 -4.105 1.00 0.00 H new ATOM 893 N CYS A 59 1.803 -5.410 -8.904 1.00 0.00 N ATOM 894 CA CYS A 59 0.512 -5.920 -9.348 1.00 0.00 C ATOM 895 C CYS A 59 -0.306 -4.821 -10.026 1.00 0.00 C ATOM 896 O CYS A 59 0.132 -3.674 -10.113 1.00 0.00 O ATOM 897 CB CYS A 59 -0.262 -6.519 -8.169 1.00 0.00 C ATOM 898 SG CYS A 59 0.413 -8.085 -7.568 1.00 0.00 S ATOM 0 H CYS A 59 1.782 -4.450 -8.560 1.00 0.00 H new ATOM 0 HA CYS A 59 0.691 -6.707 -10.080 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.270 -5.800 -7.350 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.299 -6.673 -8.468 1.00 0.00 H new ATOM 0 HG CYS A 59 1.583 -8.285 -8.098 1.00 0.00 H new ATOM 904 N ASP A 60 -1.501 -5.177 -10.483 1.00 0.00 N ATOM 905 CA ASP A 60 -2.335 -4.281 -11.273 1.00 0.00 C ATOM 906 C ASP A 60 -3.056 -3.233 -10.422 1.00 0.00 C ATOM 907 O ASP A 60 -3.950 -2.539 -10.914 1.00 0.00 O ATOM 908 CB ASP A 60 -3.366 -5.086 -12.069 1.00 0.00 C ATOM 909 CG ASP A 60 -2.723 -6.070 -13.023 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.426 -5.688 -14.176 1.00 0.00 O ATOM 911 OD2 ASP A 60 -2.503 -7.231 -12.627 1.00 0.00 O ATOM 0 H ASP A 60 -1.918 -6.093 -10.316 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.666 -3.748 -11.949 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -4.013 -5.625 -11.378 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -4.001 -4.401 -12.632 1.00 0.00 H new ATOM 916 N ARG A 61 -2.670 -3.107 -9.159 1.00 0.00 N ATOM 917 CA ARG A 61 -3.286 -2.130 -8.274 1.00 0.00 C ATOM 918 C ARG A 61 -2.740 -0.731 -8.534 1.00 0.00 C ATOM 919 O ARG A 61 -1.623 -0.567 -9.027 1.00 0.00 O ATOM 920 CB ARG A 61 -3.066 -2.487 -6.804 1.00 0.00 C ATOM 921 CG ARG A 61 -4.001 -3.558 -6.273 1.00 0.00 C ATOM 922 CD ARG A 61 -4.069 -3.507 -4.753 1.00 0.00 C ATOM 923 NE ARG A 61 -4.896 -4.573 -4.192 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.040 -4.368 -3.541 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.539 -3.144 -3.438 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.689 -5.388 -2.995 1.00 0.00 N ATOM 0 H ARG A 61 -1.936 -3.667 -8.726 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.355 -2.145 -8.485 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.037 -2.823 -6.674 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.186 -1.586 -6.202 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.998 -3.418 -6.692 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.656 -4.541 -6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.061 -3.581 -4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.468 -2.541 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.577 -5.535 -4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.047 -2.356 -3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.415 -2.991 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.312 -6.333 -3.073 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.565 -5.228 -2.497 1.00 0.00 H new ATOM 940 N ARG A 62 -3.545 0.266 -8.204 1.00 0.00 N ATOM 941 CA ARG A 62 -3.148 1.661 -8.336 1.00 0.00 C ATOM 942 C ARG A 62 -3.847 2.480 -7.252 1.00 0.00 C ATOM 943 O ARG A 62 -5.069 2.391 -7.090 1.00 0.00 O ATOM 944 CB ARG A 62 -3.524 2.170 -9.732 1.00 0.00 C ATOM 945 CG ARG A 62 -2.810 3.442 -10.170 1.00 0.00 C ATOM 946 CD ARG A 62 -3.308 3.882 -11.534 1.00 0.00 C ATOM 947 NE ARG A 62 -2.527 4.981 -12.087 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.883 5.678 -13.158 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.008 5.392 -13.803 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.093 6.645 -13.600 1.00 0.00 N ATOM 0 H ARG A 62 -4.488 0.134 -7.839 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.069 1.760 -8.214 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.312 1.385 -10.457 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.599 2.347 -9.760 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.981 4.233 -9.440 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.734 3.269 -10.206 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.274 3.035 -12.220 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.352 4.186 -11.455 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.654 5.229 -11.622 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.605 4.632 -13.476 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.276 5.932 -14.626 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.218 6.849 -13.117 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.360 7.185 -14.423 1.00 0.00 H new ATOM 964 N TYR A 63 -3.079 3.252 -6.497 1.00 0.00 N ATOM 965 CA TYR A 63 -3.623 3.989 -5.363 1.00 0.00 C ATOM 966 C TYR A 63 -3.690 5.475 -5.686 1.00 0.00 C ATOM 967 O TYR A 63 -2.762 6.024 -6.282 1.00 0.00 O ATOM 968 CB TYR A 63 -2.765 3.756 -4.110 1.00 0.00 C ATOM 969 CG TYR A 63 -2.719 2.314 -3.648 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.937 1.375 -4.310 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.459 1.891 -2.551 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.893 0.060 -3.893 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.420 0.575 -2.128 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.637 -0.335 -2.804 1.00 0.00 C ATOM 975 OH TYR A 63 -2.602 -1.650 -2.392 1.00 0.00 O ATOM 0 H TYR A 63 -2.079 3.385 -6.648 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.632 3.626 -5.165 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.748 4.094 -4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.151 4.373 -3.299 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.353 1.680 -5.166 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.075 2.602 -2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.278 -0.656 -4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.000 0.262 -1.272 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.835 -2.101 -2.803 1.00 0.00 H new ATOM 985 N ILE A 64 -4.784 6.118 -5.300 1.00 0.00 N ATOM 986 CA ILE A 64 -4.990 7.526 -5.609 1.00 0.00 C ATOM 987 C ILE A 64 -5.484 8.294 -4.377 1.00 0.00 C ATOM 988 O ILE A 64 -6.175 7.737 -3.518 1.00 0.00 O ATOM 989 CB ILE A 64 -5.991 7.680 -6.776 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.024 9.126 -7.280 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.381 7.226 -6.354 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.910 9.320 -8.493 1.00 0.00 C ATOM 0 H ILE A 64 -5.543 5.686 -4.772 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.032 7.950 -5.910 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.657 7.044 -7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.373 9.775 -6.477 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.010 9.440 -7.526 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.071 7.342 -7.190 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.346 6.178 -6.055 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.722 7.832 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.887 10.367 -8.797 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.549 8.697 -9.311 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.933 9.037 -8.245 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.108 9.565 -4.292 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.490 10.415 -3.175 1.00 0.00 C ATOM 1006 C HIS A 65 -6.969 10.792 -3.256 1.00 0.00 C ATOM 1007 O HIS A 65 -7.521 10.954 -4.346 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.619 11.678 -3.169 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.800 12.539 -1.959 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.510 13.713 -2.017 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.336 12.364 -0.698 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.465 14.224 -0.799 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.766 13.441 0.036 1.00 0.00 N ATOM 0 H HIS A 65 -4.532 10.032 -4.993 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.334 9.864 -2.248 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.572 11.384 -3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.845 12.267 -4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.742 11.536 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.932 15.155 -0.512 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.588 13.613 1.026 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.591 10.927 -2.087 1.00 0.00 N ATOM 1022 CA GLU A 66 -9.005 11.272 -1.954 1.00 0.00 C ATOM 1023 C GLU A 66 -9.434 12.426 -2.870 1.00 0.00 C ATOM 1024 O GLU A 66 -10.488 12.364 -3.503 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.298 11.653 -0.499 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.346 12.707 0.045 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.888 13.448 1.247 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -8.796 12.918 2.371 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -9.381 14.582 1.078 1.00 0.00 O ATOM 0 H GLU A 66 -7.120 10.798 -1.192 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.576 10.393 -2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.321 12.023 -0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.236 10.760 0.124 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.405 12.229 0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.123 13.425 -0.744 1.00 0.00 H new ATOM 1036 N SER A 67 -8.616 13.471 -2.940 1.00 0.00 N ATOM 1037 CA SER A 67 -8.988 14.686 -3.648 1.00 0.00 C ATOM 1038 C SER A 67 -9.035 14.465 -5.156 1.00 0.00 C ATOM 1039 O SER A 67 -9.797 15.122 -5.871 1.00 0.00 O ATOM 1040 CB SER A 67 -8.011 15.813 -3.303 1.00 0.00 C ATOM 1041 OG SER A 67 -8.445 17.047 -3.849 1.00 0.00 O ATOM 0 H SER A 67 -7.690 13.499 -2.514 1.00 0.00 H new ATOM 0 HA SER A 67 -9.990 14.969 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.921 15.902 -2.220 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.020 15.570 -3.687 1.00 0.00 H new ATOM 0 HG SER A 67 -7.806 17.752 -3.614 1.00 0.00 H new ATOM 1047 N PHE A 68 -8.233 13.534 -5.636 1.00 0.00 N ATOM 1048 CA PHE A 68 -8.165 13.250 -7.055 1.00 0.00 C ATOM 1049 C PHE A 68 -9.191 12.192 -7.437 1.00 0.00 C ATOM 1050 O PHE A 68 -9.509 12.014 -8.610 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.756 12.789 -7.420 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.714 13.863 -7.275 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.112 14.107 -6.050 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.337 14.631 -8.366 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.155 15.096 -5.916 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -4.381 15.621 -8.236 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.790 15.853 -7.011 1.00 0.00 C ATOM 0 H PHE A 68 -7.617 12.960 -5.060 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.394 14.159 -7.611 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -6.484 11.943 -6.788 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.755 12.431 -8.449 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.394 13.517 -5.190 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.795 14.454 -9.328 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.694 15.276 -4.956 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -4.097 16.213 -9.093 1.00 0.00 H new ATOM 0 HZ PHE A 68 -3.043 16.626 -6.909 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.724 11.519 -6.433 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.689 10.449 -6.644 1.00 0.00 C ATOM 1069 C ALA A 69 -12.120 10.957 -6.479 1.00 0.00 C ATOM 1070 O ALA A 69 -13.029 10.202 -6.124 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.416 9.314 -5.671 1.00 0.00 C ATOM 0 H ALA A 69 -9.503 11.695 -5.453 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.581 10.083 -7.665 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.140 8.515 -5.832 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.409 8.930 -5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.503 9.682 -4.649 1.00 0.00 H new