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 -118:sc= 0.935 USER MOD Set 1.2: A 40 HIS : no HE2:sc=-0.00242 K(o=4.2,f=-9.2!) USER MOD Set 1.3: A 56 CYS SG : rot 120:sc= 1.82 USER MOD Set 1.4: A 59 CYS SG : rot -24:sc= 1.67 USER MOD Set 1.5: A 63 TYR OH : rot 180:sc= -0.188 USER MOD Single : A 25 SER OG : rot -89:sc= 1.15 USER MOD Single : A 26 THR OG1 : rot 115:sc= 1.01 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 23:sc= 1.27 USER MOD Single : A 49 HIS : no HD1:sc= -0.36 X(o=-0.36,f=-0.017) USER MOD Single : A 51 THR OG1 : rot 123:sc= -1.14 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.639 K(o=0.64,f=-3.8!) USER MOD Single : A 67 SER OG : rot -23:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.835 1.655 -5.710 1.00 0.00 N ATOM 352 CA VAL A 22 -7.826 2.007 -4.299 1.00 0.00 C ATOM 353 C VAL A 22 -7.592 3.498 -4.112 1.00 0.00 C ATOM 354 O VAL A 22 -6.656 4.066 -4.673 1.00 0.00 O ATOM 355 CB VAL A 22 -6.754 1.211 -3.520 1.00 0.00 C ATOM 356 CG1 VAL A 22 -6.803 1.543 -2.034 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.935 -0.284 -3.740 1.00 0.00 C ATOM 0 HA VAL A 22 -8.806 1.747 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.774 1.500 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.039 0.970 -1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.619 2.608 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.786 1.288 -1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.172 -0.829 -3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.923 -0.586 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.840 -0.510 -4.802 1.00 0.00 H new ATOM 367 N VAL A 23 -8.458 4.118 -3.328 1.00 0.00 N ATOM 368 CA VAL A 23 -8.334 5.531 -2.995 1.00 0.00 C ATOM 369 C VAL A 23 -7.780 5.680 -1.582 1.00 0.00 C ATOM 370 O VAL A 23 -8.332 5.128 -0.627 1.00 0.00 O ATOM 371 CB VAL A 23 -9.696 6.257 -3.101 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.549 7.739 -2.797 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.305 6.050 -4.481 1.00 0.00 C ATOM 0 H VAL A 23 -9.265 3.660 -2.905 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.650 5.988 -3.710 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.368 5.827 -2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.521 8.225 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.163 7.866 -1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.857 8.189 -3.509 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.263 6.568 -4.537 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.632 6.449 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.457 4.985 -4.655 1.00 0.00 H new ATOM 383 N VAL A 24 -6.689 6.417 -1.452 1.00 0.00 N ATOM 384 CA VAL A 24 -5.993 6.530 -0.176 1.00 0.00 C ATOM 385 C VAL A 24 -5.969 7.963 0.336 1.00 0.00 C ATOM 386 O VAL A 24 -5.949 8.920 -0.442 1.00 0.00 O ATOM 387 CB VAL A 24 -4.546 6.001 -0.265 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.544 4.500 -0.517 1.00 0.00 C ATOM 389 CG2 VAL A 24 -3.769 6.729 -1.355 1.00 0.00 C ATOM 0 H VAL A 24 -6.264 6.947 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.554 5.915 0.528 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.052 6.193 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.516 4.143 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.057 3.993 0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.057 4.288 -1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.752 6.339 -1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.259 6.574 -2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.739 7.795 -1.130 1.00 0.00 H new ATOM 399 N SER A 25 -5.991 8.092 1.653 1.00 0.00 N ATOM 400 CA SER A 25 -5.890 9.380 2.303 1.00 0.00 C ATOM 401 C SER A 25 -4.471 9.598 2.815 1.00 0.00 C ATOM 402 O SER A 25 -4.036 10.732 3.022 1.00 0.00 O ATOM 403 CB SER A 25 -6.876 9.416 3.463 1.00 0.00 C ATOM 404 OG SER A 25 -8.165 9.008 3.037 1.00 0.00 O ATOM 0 H SER A 25 -6.079 7.306 2.297 1.00 0.00 H new ATOM 0 HA SER A 25 -6.124 10.173 1.593 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.528 8.763 4.263 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.925 10.424 3.874 1.00 0.00 H new ATOM 0 HG SER A 25 -8.668 9.788 2.722 1.00 0.00 H new ATOM 410 N THR A 26 -3.757 8.496 2.999 1.00 0.00 N ATOM 411 CA THR A 26 -2.422 8.530 3.570 1.00 0.00 C ATOM 412 C THR A 26 -1.366 8.689 2.483 1.00 0.00 C ATOM 413 O THR A 26 -1.609 8.373 1.318 1.00 0.00 O ATOM 414 CB THR A 26 -2.145 7.246 4.376 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.503 6.094 3.599 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.931 7.245 5.681 1.00 0.00 C ATOM 0 H THR A 26 -4.086 7.561 2.758 1.00 0.00 H new ATOM 0 HA THR A 26 -2.369 9.390 4.237 1.00 0.00 H new ATOM 0 HB THR A 26 -1.081 7.213 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.700 5.566 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.719 6.329 6.233 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.639 8.106 6.282 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.998 7.299 5.463 1.00 0.00 H new ATOM 424 N TRP A 27 -0.198 9.188 2.866 1.00 0.00 N ATOM 425 CA TRP A 27 0.895 9.363 1.927 1.00 0.00 C ATOM 426 C TRP A 27 1.718 8.089 1.807 1.00 0.00 C ATOM 427 O TRP A 27 2.549 7.952 0.907 1.00 0.00 O ATOM 428 CB TRP A 27 1.781 10.529 2.362 1.00 0.00 C ATOM 429 CG TRP A 27 1.076 11.851 2.313 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.803 12.676 3.365 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.543 12.492 1.149 1.00 0.00 C ATOM 432 NE1 TRP A 27 0.140 13.797 2.925 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.035 13.705 1.569 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.499 12.161 -0.210 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.648 14.586 0.680 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.112 13.036 -1.089 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.678 14.236 -0.641 1.00 0.00 C ATOM 0 H TRP A 27 0.014 9.478 3.821 1.00 0.00 H new ATOM 0 HA TRP A 27 0.472 9.587 0.947 1.00 0.00 H new ATOM 0 HB2 TRP A 27 2.135 10.350 3.377 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.661 10.569 1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.069 12.477 4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.171 14.571 3.512 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.934 11.239 -0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.084 15.513 1.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.153 12.790 -2.140 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.148 14.898 -1.353 1.00 0.00 H new ATOM 448 N LYS A 28 1.493 7.162 2.727 1.00 0.00 N ATOM 449 CA LYS A 28 2.137 5.858 2.680 1.00 0.00 C ATOM 450 C LYS A 28 1.079 4.769 2.615 1.00 0.00 C ATOM 451 O LYS A 28 0.015 4.890 3.227 1.00 0.00 O ATOM 452 CB LYS A 28 3.037 5.640 3.901 1.00 0.00 C ATOM 453 CG LYS A 28 4.152 6.665 4.038 1.00 0.00 C ATOM 454 CD LYS A 28 5.118 6.298 5.156 1.00 0.00 C ATOM 455 CE LYS A 28 5.894 5.031 4.829 1.00 0.00 C ATOM 456 NZ LYS A 28 6.883 4.691 5.883 1.00 0.00 N ATOM 0 H LYS A 28 0.865 7.291 3.520 1.00 0.00 H new ATOM 0 HA LYS A 28 2.762 5.816 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.423 5.664 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.477 4.645 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.696 6.739 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.722 7.647 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.814 7.120 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.565 6.158 6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.197 4.202 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.409 5.158 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.388 3.821 5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.565 5.470 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.390 4.543 6.787 1.00 0.00 H new ATOM 470 N VAL A 29 1.361 3.717 1.858 1.00 0.00 N ATOM 471 CA VAL A 29 0.419 2.618 1.686 1.00 0.00 C ATOM 472 C VAL A 29 1.145 1.287 1.849 1.00 0.00 C ATOM 473 O VAL A 29 2.364 1.217 1.710 1.00 0.00 O ATOM 474 CB VAL A 29 -0.259 2.646 0.293 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.523 1.801 0.288 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.569 4.071 -0.153 1.00 0.00 C ATOM 0 H VAL A 29 2.238 3.601 1.351 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.354 2.732 2.446 1.00 0.00 H new ATOM 0 HB VAL A 29 0.447 2.220 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.981 1.837 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.272 0.769 0.535 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.224 2.190 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.044 4.050 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.242 4.539 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.357 4.644 -0.210 1.00 0.00 H new ATOM 486 N ALA A 30 0.395 0.242 2.142 1.00 0.00 N ATOM 487 CA ALA A 30 0.954 -1.091 2.282 1.00 0.00 C ATOM 488 C ALA A 30 0.280 -2.042 1.306 1.00 0.00 C ATOM 489 O ALA A 30 -0.915 -2.310 1.417 1.00 0.00 O ATOM 490 CB ALA A 30 0.796 -1.589 3.711 1.00 0.00 C ATOM 0 H ALA A 30 -0.613 0.291 2.289 1.00 0.00 H new ATOM 0 HA ALA A 30 2.019 -1.051 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.221 -2.589 3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.316 -0.914 4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.262 -1.621 3.970 1.00 0.00 H new ATOM 496 N CYS A 31 1.041 -2.537 0.344 1.00 0.00 N ATOM 497 CA CYS A 31 0.498 -3.435 -0.658 1.00 0.00 C ATOM 498 C CYS A 31 0.813 -4.870 -0.293 1.00 0.00 C ATOM 499 O CYS A 31 1.958 -5.208 -0.006 1.00 0.00 O ATOM 500 CB CYS A 31 1.052 -3.104 -2.043 1.00 0.00 C ATOM 501 SG CYS A 31 0.357 -4.097 -3.382 1.00 0.00 S ATOM 0 H CYS A 31 2.034 -2.332 0.237 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.584 -3.306 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.865 -2.051 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.133 -3.240 -2.030 1.00 0.00 H new ATOM 0 HG CYS A 31 1.302 -4.793 -3.942 1.00 0.00 H new ATOM 507 N ASP A 32 -0.203 -5.707 -0.314 1.00 0.00 N ATOM 508 CA ASP A 32 -0.064 -7.090 0.133 1.00 0.00 C ATOM 509 C ASP A 32 -0.332 -8.049 -1.025 1.00 0.00 C ATOM 510 O ASP A 32 -0.628 -9.223 -0.830 1.00 0.00 O ATOM 511 CB ASP A 32 -1.034 -7.361 1.294 1.00 0.00 C ATOM 512 CG ASP A 32 -0.653 -8.580 2.121 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.225 -8.448 3.001 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.248 -9.661 1.927 1.00 0.00 O ATOM 0 H ASP A 32 -1.139 -5.459 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 32 0.956 -7.252 0.482 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.067 -6.486 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.039 -7.500 0.895 1.00 0.00 H new ATOM 519 N GLY A 33 -0.220 -7.540 -2.238 1.00 0.00 N ATOM 520 CA GLY A 33 -0.446 -8.366 -3.403 1.00 0.00 C ATOM 521 C GLY A 33 -1.281 -7.651 -4.436 1.00 0.00 C ATOM 522 O GLY A 33 -1.341 -6.423 -4.443 1.00 0.00 O ATOM 0 H GLY A 33 0.023 -6.570 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.511 -8.649 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.945 -9.288 -3.105 1.00 0.00 H new ATOM 591 N HIS A 40 1.983 -11.007 -3.581 1.00 0.00 N ATOM 592 CA HIS A 40 3.328 -10.802 -3.057 1.00 0.00 C ATOM 593 C HIS A 40 3.268 -10.446 -1.571 1.00 0.00 C ATOM 594 O HIS A 40 2.202 -10.104 -1.062 1.00 0.00 O ATOM 595 CB HIS A 40 4.061 -9.698 -3.844 1.00 0.00 C ATOM 596 CG HIS A 40 3.432 -8.337 -3.757 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.578 -7.496 -2.679 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.666 -7.665 -4.652 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.916 -6.369 -2.936 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.343 -6.414 -4.126 1.00 0.00 N ATOM 0 HA HIS A 40 3.886 -11.731 -3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.086 -9.632 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.113 -9.992 -4.892 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.103 -7.700 -1.829 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.356 -8.038 -5.617 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.855 -5.529 -2.260 1.00 0.00 H new ATOM 608 N PRO A 41 4.404 -10.551 -0.858 1.00 0.00 N ATOM 609 CA PRO A 41 4.512 -10.125 0.544 1.00 0.00 C ATOM 610 C PRO A 41 4.233 -8.635 0.704 1.00 0.00 C ATOM 611 O PRO A 41 4.446 -7.856 -0.226 1.00 0.00 O ATOM 612 CB PRO A 41 5.969 -10.433 0.910 1.00 0.00 C ATOM 613 CG PRO A 41 6.412 -11.441 -0.090 1.00 0.00 C ATOM 614 CD PRO A 41 5.671 -11.114 -1.351 1.00 0.00 C ATOM 0 HA PRO A 41 3.788 -10.633 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.585 -9.535 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.047 -10.823 1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.490 -11.391 -0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.185 -12.453 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.218 -10.399 -1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.507 -12.001 -1.963 1.00 0.00 H new ATOM 622 N ARG A 42 3.768 -8.245 1.880 1.00 0.00 N ATOM 623 CA ARG A 42 3.364 -6.867 2.121 1.00 0.00 C ATOM 624 C ARG A 42 4.542 -5.905 1.990 1.00 0.00 C ATOM 625 O ARG A 42 5.555 -6.042 2.676 1.00 0.00 O ATOM 626 CB ARG A 42 2.723 -6.736 3.500 1.00 0.00 C ATOM 627 CG ARG A 42 2.022 -5.404 3.717 1.00 0.00 C ATOM 628 CD ARG A 42 1.156 -5.433 4.964 1.00 0.00 C ATOM 629 NE ARG A 42 0.232 -6.567 4.946 1.00 0.00 N ATOM 630 CZ ARG A 42 -0.656 -6.821 5.898 1.00 0.00 C ATOM 631 NH1 ARG A 42 -0.820 -5.970 6.905 1.00 0.00 N ATOM 632 NH2 ARG A 42 -1.400 -7.918 5.829 1.00 0.00 N ATOM 0 H ARG A 42 3.660 -8.863 2.684 1.00 0.00 H new ATOM 0 HA ARG A 42 2.631 -6.598 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.003 -7.543 3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.491 -6.862 4.263 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.764 -4.610 3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.406 -5.169 2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.791 -5.493 5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.592 -4.503 5.039 1.00 0.00 H new ATOM 0 HE ARG A 42 0.273 -7.203 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.262 -5.117 6.948 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.504 -6.169 7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.288 -8.562 5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.084 -8.117 6.559 1.00 0.00 H new ATOM 646 N VAL A 43 4.399 -4.939 1.095 1.00 0.00 N ATOM 647 CA VAL A 43 5.430 -3.941 0.869 1.00 0.00 C ATOM 648 C VAL A 43 4.916 -2.556 1.231 1.00 0.00 C ATOM 649 O VAL A 43 3.710 -2.328 1.332 1.00 0.00 O ATOM 650 CB VAL A 43 5.918 -3.951 -0.599 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.810 -3.529 -1.557 1.00 0.00 C ATOM 652 CG2 VAL A 43 7.169 -3.094 -0.787 1.00 0.00 C ATOM 0 H VAL A 43 3.571 -4.826 0.510 1.00 0.00 H new ATOM 0 HA VAL A 43 6.275 -4.192 1.510 1.00 0.00 H new ATOM 0 HB VAL A 43 6.190 -4.979 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 43 5.187 -3.547 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.970 -4.218 -1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.480 -2.520 -1.310 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.479 -3.128 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.950 -2.064 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.971 -3.478 -0.157 1.00 0.00 H new ATOM 662 N TRP A 44 5.841 -1.646 1.398 1.00 0.00 N ATOM 663 CA TRP A 44 5.527 -0.293 1.797 1.00 0.00 C ATOM 664 C TRP A 44 5.692 0.671 0.629 1.00 0.00 C ATOM 665 O TRP A 44 6.805 0.923 0.173 1.00 0.00 O ATOM 666 CB TRP A 44 6.428 0.128 2.953 1.00 0.00 C ATOM 667 CG TRP A 44 6.065 -0.515 4.258 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.703 -1.557 4.868 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.968 -0.163 5.110 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.078 -1.864 6.052 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.010 -1.024 6.221 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.956 0.801 5.044 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.077 -0.955 7.253 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.034 0.871 6.070 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.100 0.000 7.162 1.00 0.00 C ATOM 0 H TRP A 44 6.837 -1.820 1.261 1.00 0.00 H new ATOM 0 HA TRP A 44 4.487 -0.262 2.120 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.460 -0.122 2.708 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.380 1.211 3.065 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.572 -2.065 4.477 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.363 -2.598 6.700 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.897 1.479 4.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.123 -1.630 8.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.249 1.611 6.028 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.366 0.082 7.950 1.00 0.00 H new ATOM 686 N LEU A 45 4.578 1.203 0.152 1.00 0.00 N ATOM 687 CA LEU A 45 4.582 2.146 -0.951 1.00 0.00 C ATOM 688 C LEU A 45 4.285 3.551 -0.442 1.00 0.00 C ATOM 689 O LEU A 45 3.938 3.737 0.729 1.00 0.00 O ATOM 690 CB LEU A 45 3.544 1.733 -1.994 1.00 0.00 C ATOM 691 CG LEU A 45 3.812 0.395 -2.689 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.699 0.071 -3.670 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.157 0.419 -3.399 1.00 0.00 C ATOM 0 H LEU A 45 3.649 0.993 0.518 1.00 0.00 H new ATOM 0 HA LEU A 45 5.569 2.144 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.568 1.684 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.486 2.513 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 45 3.839 -0.385 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.907 -0.883 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.751 0.008 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.639 0.855 -4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.328 -0.541 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.159 1.211 -4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.949 0.604 -2.673 1.00 0.00 H new ATOM 705 N SER A 46 4.432 4.536 -1.313 1.00 0.00 N ATOM 706 CA SER A 46 4.146 5.912 -0.953 1.00 0.00 C ATOM 707 C SER A 46 3.521 6.651 -2.132 1.00 0.00 C ATOM 708 O SER A 46 3.800 6.337 -3.292 1.00 0.00 O ATOM 709 CB SER A 46 5.428 6.617 -0.490 1.00 0.00 C ATOM 710 OG SER A 46 5.146 7.892 0.067 1.00 0.00 O ATOM 0 H SER A 46 4.748 4.407 -2.274 1.00 0.00 H new ATOM 0 HA SER A 46 3.433 5.917 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.937 6.000 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.108 6.729 -1.334 1.00 0.00 H new ATOM 0 HG SER A 46 4.214 7.918 0.368 1.00 0.00 H new ATOM 716 N ILE A 47 2.657 7.607 -1.822 1.00 0.00 N ATOM 717 CA ILE A 47 2.004 8.419 -2.837 1.00 0.00 C ATOM 718 C ILE A 47 2.865 9.629 -3.185 1.00 0.00 C ATOM 719 O ILE A 47 3.127 10.481 -2.332 1.00 0.00 O ATOM 720 CB ILE A 47 0.610 8.898 -2.364 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.298 7.702 -2.064 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.036 9.804 -3.404 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.600 6.841 -3.273 1.00 0.00 C ATOM 0 H ILE A 47 2.390 7.840 -0.865 1.00 0.00 H new ATOM 0 HA ILE A 47 1.875 7.797 -3.723 1.00 0.00 H new ATOM 0 HB ILE A 47 0.745 9.472 -1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.172 7.084 -1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.237 8.067 -1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.014 10.127 -3.048 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.596 10.676 -3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.153 9.258 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.248 6.015 -2.979 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.100 7.442 -4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.331 6.445 -3.679 1.00 0.00 H new ATOM 735 N PRO A 48 3.336 9.707 -4.437 1.00 0.00 N ATOM 736 CA PRO A 48 4.134 10.838 -4.907 1.00 0.00 C ATOM 737 C PRO A 48 3.337 12.139 -4.870 1.00 0.00 C ATOM 738 O PRO A 48 2.244 12.227 -5.431 1.00 0.00 O ATOM 739 CB PRO A 48 4.496 10.460 -6.350 1.00 0.00 C ATOM 740 CG PRO A 48 4.264 8.990 -6.437 1.00 0.00 C ATOM 741 CD PRO A 48 3.138 8.700 -5.491 1.00 0.00 C ATOM 0 HA PRO A 48 5.009 11.014 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.876 11.000 -7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.533 10.709 -6.574 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.007 8.694 -7.454 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.160 8.435 -6.160 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.166 8.804 -5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.191 7.685 -5.097 1.00 0.00 H new ATOM 749 N HIS A 49 3.894 13.150 -4.218 1.00 0.00 N ATOM 750 CA HIS A 49 3.201 14.421 -4.028 1.00 0.00 C ATOM 751 C HIS A 49 3.239 15.232 -5.319 1.00 0.00 C ATOM 752 O HIS A 49 2.480 16.186 -5.503 1.00 0.00 O ATOM 753 CB HIS A 49 3.851 15.222 -2.892 1.00 0.00 C ATOM 754 CG HIS A 49 3.948 14.485 -1.585 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.304 14.889 -0.437 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.650 13.376 -1.244 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.604 14.064 0.548 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.416 13.135 0.085 1.00 0.00 N ATOM 0 H HIS A 49 4.828 13.116 -3.809 1.00 0.00 H new ATOM 0 HA HIS A 49 2.164 14.215 -3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.853 15.520 -3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.280 16.137 -2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.278 12.790 -1.899 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.244 14.138 1.564 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.806 12.364 0.626 1.00 0.00 H new ATOM 767 N GLU A 50 4.139 14.838 -6.207 1.00 0.00 N ATOM 768 CA GLU A 50 4.307 15.501 -7.489 1.00 0.00 C ATOM 769 C GLU A 50 3.251 15.044 -8.496 1.00 0.00 C ATOM 770 O GLU A 50 3.081 15.668 -9.542 1.00 0.00 O ATOM 771 CB GLU A 50 5.714 15.244 -8.052 1.00 0.00 C ATOM 772 CG GLU A 50 6.112 13.772 -8.097 1.00 0.00 C ATOM 773 CD GLU A 50 6.859 13.321 -6.852 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.260 13.306 -5.755 1.00 0.00 O ATOM 775 OE2 GLU A 50 8.054 12.984 -6.965 1.00 0.00 O ATOM 0 H GLU A 50 4.771 14.052 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 50 4.180 16.571 -7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.770 15.655 -9.060 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.440 15.786 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.216 13.163 -8.218 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.737 13.597 -8.973 1.00 0.00 H new ATOM 782 N THR A 51 2.546 13.961 -8.186 1.00 0.00 N ATOM 783 CA THR A 51 1.527 13.442 -9.091 1.00 0.00 C ATOM 784 C THR A 51 0.178 13.292 -8.389 1.00 0.00 C ATOM 785 O THR A 51 -0.832 13.818 -8.853 1.00 0.00 O ATOM 786 CB THR A 51 1.947 12.085 -9.691 1.00 0.00 C ATOM 787 OG1 THR A 51 2.379 11.199 -8.650 1.00 0.00 O ATOM 788 CG2 THR A 51 3.067 12.262 -10.705 1.00 0.00 C ATOM 0 H THR A 51 2.660 13.430 -7.323 1.00 0.00 H new ATOM 0 HA THR A 51 1.424 14.168 -9.897 1.00 0.00 H new ATOM 0 HB THR A 51 1.082 11.657 -10.198 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.841 10.380 -8.673 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.345 11.290 -11.113 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.728 12.911 -11.512 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.932 12.711 -10.217 1.00 0.00 H new ATOM 796 N GLY A 52 0.170 12.585 -7.267 1.00 0.00 N ATOM 797 CA GLY A 52 -1.066 12.370 -6.538 1.00 0.00 C ATOM 798 C GLY A 52 -1.610 10.965 -6.714 1.00 0.00 C ATOM 799 O GLY A 52 -2.732 10.670 -6.301 1.00 0.00 O ATOM 0 H GLY A 52 0.996 12.157 -6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.896 12.560 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.812 13.089 -6.875 1.00 0.00 H new ATOM 803 N PHE A 53 -0.812 10.103 -7.326 1.00 0.00 N ATOM 804 CA PHE A 53 -1.200 8.718 -7.549 1.00 0.00 C ATOM 805 C PHE A 53 0.038 7.857 -7.753 1.00 0.00 C ATOM 806 O PHE A 53 1.093 8.368 -8.133 1.00 0.00 O ATOM 807 CB PHE A 53 -2.131 8.606 -8.764 1.00 0.00 C ATOM 808 CG PHE A 53 -1.525 9.078 -10.064 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.572 10.419 -10.425 1.00 0.00 C ATOM 810 CD2 PHE A 53 -0.915 8.179 -10.927 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.023 10.852 -11.618 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.365 8.607 -12.121 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.418 9.943 -12.466 1.00 0.00 C ATOM 0 H PHE A 53 0.115 10.341 -7.679 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.738 8.362 -6.671 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.436 7.566 -8.877 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.034 9.184 -8.568 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.043 11.132 -9.765 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.869 7.133 -10.663 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.067 11.897 -11.887 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.106 7.896 -12.784 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.013 10.278 -13.398 1.00 0.00 H new ATOM 823 N VAL A 54 -0.082 6.561 -7.499 1.00 0.00 N ATOM 824 CA VAL A 54 1.039 5.649 -7.680 1.00 0.00 C ATOM 825 C VAL A 54 0.580 4.336 -8.313 1.00 0.00 C ATOM 826 O VAL A 54 -0.547 3.880 -8.088 1.00 0.00 O ATOM 827 CB VAL A 54 1.765 5.362 -6.339 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.907 4.513 -5.411 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.111 4.699 -6.582 1.00 0.00 C ATOM 0 H VAL A 54 -0.940 6.119 -7.169 1.00 0.00 H new ATOM 0 HA VAL A 54 1.744 6.138 -8.352 1.00 0.00 H new ATOM 0 HB VAL A 54 1.938 6.320 -5.848 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.446 4.331 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.023 5.038 -5.194 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.683 3.561 -5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.600 4.508 -5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.962 3.756 -7.108 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.737 5.357 -7.185 1.00 0.00 H new ATOM 839 N GLU A 55 1.451 3.751 -9.121 1.00 0.00 N ATOM 840 CA GLU A 55 1.180 2.474 -9.760 1.00 0.00 C ATOM 841 C GLU A 55 2.214 1.457 -9.289 1.00 0.00 C ATOM 842 O GLU A 55 3.415 1.711 -9.361 1.00 0.00 O ATOM 843 CB GLU A 55 1.219 2.630 -11.285 1.00 0.00 C ATOM 844 CG GLU A 55 0.299 3.729 -11.796 1.00 0.00 C ATOM 845 CD GLU A 55 0.332 3.885 -13.304 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.270 4.520 -13.825 1.00 0.00 O ATOM 847 OE2 GLU A 55 -0.595 3.383 -13.974 1.00 0.00 O ATOM 0 H GLU A 55 2.362 4.147 -9.351 1.00 0.00 H new ATOM 0 HA GLU A 55 0.185 2.124 -9.485 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.241 2.846 -11.596 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.938 1.684 -11.748 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.722 3.514 -11.482 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.582 4.675 -11.333 1.00 0.00 H new ATOM 854 N CYS A 56 1.742 0.326 -8.773 1.00 0.00 N ATOM 855 CA CYS A 56 2.626 -0.670 -8.175 1.00 0.00 C ATOM 856 C CYS A 56 3.577 -1.269 -9.203 1.00 0.00 C ATOM 857 O CYS A 56 3.148 -1.839 -10.203 1.00 0.00 O ATOM 858 CB CYS A 56 1.821 -1.794 -7.518 1.00 0.00 C ATOM 859 SG CYS A 56 2.823 -2.945 -6.547 1.00 0.00 S ATOM 0 H CYS A 56 0.753 0.076 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 56 3.214 -0.154 -7.416 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.062 -1.354 -6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.295 -2.351 -8.293 1.00 0.00 H new ATOM 0 HG CYS A 56 2.420 -2.935 -5.311 1.00 0.00 H new ATOM 865 N GLY A 57 4.870 -1.131 -8.942 1.00 0.00 N ATOM 866 CA GLY A 57 5.872 -1.757 -9.781 1.00 0.00 C ATOM 867 C GLY A 57 6.237 -3.143 -9.287 1.00 0.00 C ATOM 868 O GLY A 57 7.000 -3.863 -9.931 1.00 0.00 O ATOM 0 H GLY A 57 5.244 -0.594 -8.160 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.500 -1.822 -10.804 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.766 -1.133 -9.806 1.00 0.00 H new ATOM 872 N TYR A 58 5.690 -3.512 -8.136 1.00 0.00 N ATOM 873 CA TYR A 58 5.916 -4.834 -7.568 1.00 0.00 C ATOM 874 C TYR A 58 4.987 -5.830 -8.250 1.00 0.00 C ATOM 875 O TYR A 58 5.379 -6.952 -8.572 1.00 0.00 O ATOM 876 CB TYR A 58 5.661 -4.807 -6.056 1.00 0.00 C ATOM 877 CG TYR A 58 6.425 -5.854 -5.272 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.203 -7.209 -5.473 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.363 -5.478 -4.317 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.892 -8.158 -4.746 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.058 -6.424 -3.586 1.00 0.00 C ATOM 882 CZ TYR A 58 7.817 -7.762 -3.804 1.00 0.00 C ATOM 883 OH TYR A 58 8.500 -8.710 -3.080 1.00 0.00 O ATOM 0 H TYR A 58 5.085 -2.912 -7.576 1.00 0.00 H new ATOM 0 HA TYR A 58 6.950 -5.135 -7.733 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.924 -3.821 -5.673 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.594 -4.944 -5.878 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.480 -7.526 -6.210 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.552 -4.429 -4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.707 -9.209 -4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.785 -6.115 -2.849 1.00 0.00 H new ATOM 0 HH TYR A 58 9.115 -8.267 -2.459 1.00 0.00 H new ATOM 893 N CYS A 59 3.746 -5.404 -8.460 1.00 0.00 N ATOM 894 CA CYS A 59 2.796 -6.162 -9.258 1.00 0.00 C ATOM 895 C CYS A 59 2.096 -5.227 -10.241 1.00 0.00 C ATOM 896 O CYS A 59 2.657 -4.901 -11.286 1.00 0.00 O ATOM 897 CB CYS A 59 1.789 -6.895 -8.362 1.00 0.00 C ATOM 898 SG CYS A 59 1.053 -5.865 -7.069 1.00 0.00 S ATOM 0 H CYS A 59 3.375 -4.531 -8.085 1.00 0.00 H new ATOM 0 HA CYS A 59 3.331 -6.923 -9.825 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.992 -7.298 -8.986 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.288 -7.744 -7.894 1.00 0.00 H new ATOM 0 HG CYS A 59 1.848 -4.873 -6.799 1.00 0.00 H new ATOM 904 N ASP A 60 0.898 -4.768 -9.879 1.00 0.00 N ATOM 905 CA ASP A 60 0.166 -3.783 -10.664 1.00 0.00 C ATOM 906 C ASP A 60 -1.169 -3.469 -10.008 1.00 0.00 C ATOM 907 O ASP A 60 -2.164 -4.167 -10.209 1.00 0.00 O ATOM 908 CB ASP A 60 -0.071 -4.235 -12.108 1.00 0.00 C ATOM 909 CG ASP A 60 -0.624 -3.108 -12.968 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.865 -2.962 -13.044 1.00 0.00 O ATOM 911 OD2 ASP A 60 0.178 -2.355 -13.557 1.00 0.00 O ATOM 0 H ASP A 60 0.411 -5.070 -9.035 1.00 0.00 H new ATOM 0 HA ASP A 60 0.787 -2.888 -10.696 1.00 0.00 H new ATOM 0 HB2 ASP A 60 0.866 -4.593 -12.536 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -0.767 -5.074 -12.117 1.00 0.00 H new ATOM 916 N ARG A 61 -1.161 -2.451 -9.172 1.00 0.00 N ATOM 917 CA ARG A 61 -2.383 -1.877 -8.641 1.00 0.00 C ATOM 918 C ARG A 61 -2.251 -0.365 -8.674 1.00 0.00 C ATOM 919 O ARG A 61 -1.139 0.168 -8.617 1.00 0.00 O ATOM 920 CB ARG A 61 -2.678 -2.361 -7.214 1.00 0.00 C ATOM 921 CG ARG A 61 -4.033 -1.901 -6.692 1.00 0.00 C ATOM 922 CD ARG A 61 -4.273 -2.335 -5.259 1.00 0.00 C ATOM 923 NE ARG A 61 -4.640 -3.743 -5.144 1.00 0.00 N ATOM 924 CZ ARG A 61 -4.017 -4.610 -4.349 1.00 0.00 C ATOM 925 NH1 ARG A 61 -2.941 -4.233 -3.664 1.00 0.00 N ATOM 926 NH2 ARG A 61 -4.474 -5.852 -4.234 1.00 0.00 N ATOM 0 H ARG A 61 -0.309 -1.998 -8.841 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.222 -2.201 -9.257 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.638 -3.450 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.897 -1.999 -6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.095 -0.815 -6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.821 -2.303 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.372 -2.151 -4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.064 -1.722 -4.827 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.420 -4.083 -5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.592 -3.278 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.465 -4.899 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.302 -6.141 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -3.997 -6.517 -3.625 1.00 0.00 H new ATOM 940 N ARG A 62 -3.372 0.320 -8.771 1.00 0.00 N ATOM 941 CA ARG A 62 -3.369 1.756 -8.974 1.00 0.00 C ATOM 942 C ARG A 62 -3.988 2.467 -7.775 1.00 0.00 C ATOM 943 O ARG A 62 -5.160 2.254 -7.450 1.00 0.00 O ATOM 944 CB ARG A 62 -4.129 2.071 -10.264 1.00 0.00 C ATOM 945 CG ARG A 62 -3.835 3.435 -10.861 1.00 0.00 C ATOM 946 CD ARG A 62 -4.001 3.404 -12.377 1.00 0.00 C ATOM 947 NE ARG A 62 -2.930 2.638 -13.028 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.021 1.358 -13.397 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.164 0.694 -13.272 1.00 0.00 N ATOM 950 NH2 ARG A 62 -1.961 0.750 -13.919 1.00 0.00 N ATOM 0 H ARG A 62 -4.301 -0.096 -8.712 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.345 2.116 -9.068 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.891 1.307 -11.005 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.198 2.000 -10.065 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.506 4.178 -10.431 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.819 3.738 -10.607 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.966 2.964 -12.628 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.005 4.423 -12.763 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.050 3.120 -13.212 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.986 1.161 -12.890 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.220 -0.284 -13.558 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.086 1.261 -14.035 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.022 -0.228 -14.203 1.00 0.00 H new ATOM 964 N TYR A 63 -3.187 3.292 -7.109 1.00 0.00 N ATOM 965 CA TYR A 63 -3.632 4.009 -5.920 1.00 0.00 C ATOM 966 C TYR A 63 -3.829 5.485 -6.231 1.00 0.00 C ATOM 967 O TYR A 63 -2.919 6.147 -6.736 1.00 0.00 O ATOM 968 CB TYR A 63 -2.620 3.843 -4.782 1.00 0.00 C ATOM 969 CG TYR A 63 -2.538 2.435 -4.232 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.743 1.468 -4.837 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.261 2.073 -3.106 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.673 0.180 -4.332 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.197 0.792 -2.595 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.403 -0.151 -3.210 1.00 0.00 C ATOM 975 OH TYR A 63 -2.346 -1.433 -2.703 1.00 0.00 O ATOM 0 H TYR A 63 -2.221 3.481 -7.375 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.586 3.587 -5.604 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.634 4.140 -5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.884 4.524 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.170 1.725 -5.716 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -3.886 2.807 -2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.051 -0.560 -4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.767 0.530 -1.716 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.919 -1.497 -1.910 1.00 0.00 H new ATOM 985 N ILE A 64 -5.018 5.988 -5.935 1.00 0.00 N ATOM 986 CA ILE A 64 -5.358 7.384 -6.197 1.00 0.00 C ATOM 987 C ILE A 64 -5.625 8.106 -4.876 1.00 0.00 C ATOM 988 O ILE A 64 -6.239 7.538 -3.974 1.00 0.00 O ATOM 989 CB ILE A 64 -6.617 7.494 -7.097 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.458 6.645 -8.368 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.901 8.947 -7.460 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.338 7.104 -9.278 1.00 0.00 C ATOM 0 H ILE A 64 -5.771 5.447 -5.510 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.517 7.845 -6.714 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.466 7.110 -6.532 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.278 5.609 -8.081 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.395 6.663 -8.924 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.788 8.998 -8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.070 9.523 -6.550 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.048 9.361 -7.999 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.290 6.455 -10.152 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.526 8.129 -9.597 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.391 7.059 -8.740 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.166 9.345 -4.753 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.402 10.115 -3.539 1.00 0.00 C ATOM 1006 C HIS A 65 -6.823 10.679 -3.531 1.00 0.00 C ATOM 1007 O HIS A 65 -7.349 11.087 -4.570 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.380 11.247 -3.408 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.349 11.869 -2.045 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.139 12.948 -1.726 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.618 11.520 -0.959 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.872 13.227 -0.459 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -3.957 12.388 0.047 1.00 0.00 N ATOM 0 H HIS A 65 -4.633 9.834 -5.472 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.287 9.448 -2.685 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.389 10.860 -3.645 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.606 12.017 -4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.904 10.712 -0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.334 14.030 0.097 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.585 12.394 0.997 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.429 10.699 -2.348 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.809 11.139 -2.174 1.00 0.00 C ATOM 1023 C GLU A 66 -9.065 12.542 -2.728 1.00 0.00 C ATOM 1024 O GLU A 66 -10.165 12.831 -3.207 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.181 11.104 -0.693 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.269 11.943 0.189 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.817 12.124 1.585 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.330 11.143 2.158 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.746 13.252 2.116 1.00 0.00 O ATOM 0 H GLU A 66 -6.976 10.410 -1.481 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.432 10.449 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.206 11.455 -0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.157 10.071 -0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.289 11.470 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.125 12.921 -0.270 1.00 0.00 H new ATOM 1036 N SER A 67 -8.057 13.408 -2.677 1.00 0.00 N ATOM 1037 CA SER A 67 -8.227 14.799 -3.080 1.00 0.00 C ATOM 1038 C SER A 67 -8.502 14.910 -4.580 1.00 0.00 C ATOM 1039 O SER A 67 -8.995 15.932 -5.055 1.00 0.00 O ATOM 1040 CB SER A 67 -6.991 15.621 -2.704 1.00 0.00 C ATOM 1041 OG SER A 67 -7.228 17.008 -2.875 1.00 0.00 O ATOM 0 H SER A 67 -7.116 13.171 -2.361 1.00 0.00 H new ATOM 0 HA SER A 67 -9.090 15.199 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.719 15.421 -1.668 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.146 15.315 -3.320 1.00 0.00 H new ATOM 0 HG SER A 67 -7.951 17.139 -3.524 1.00 0.00 H new ATOM 1047 N PHE A 68 -8.182 13.860 -5.319 1.00 0.00 N ATOM 1048 CA PHE A 68 -8.420 13.831 -6.748 1.00 0.00 C ATOM 1049 C PHE A 68 -9.727 13.113 -7.064 1.00 0.00 C ATOM 1050 O PHE A 68 -10.244 13.195 -8.178 1.00 0.00 O ATOM 1051 CB PHE A 68 -7.258 13.135 -7.444 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.966 13.904 -7.358 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.664 14.880 -8.297 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.061 13.662 -6.333 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.484 15.598 -8.217 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.882 14.379 -6.249 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.594 15.346 -7.193 1.00 0.00 C ATOM 0 H PHE A 68 -7.754 13.012 -4.947 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.499 14.856 -7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -7.116 12.149 -7.001 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -7.512 12.980 -8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -6.358 15.082 -9.100 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.280 12.906 -5.594 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.260 16.354 -8.955 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.187 14.183 -5.446 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.672 15.905 -7.129 1.00 0.00 H new ATOM 1067 N ALA A 69 -10.254 12.413 -6.072 1.00 0.00 N ATOM 1068 CA ALA A 69 -11.487 11.653 -6.238 1.00 0.00 C ATOM 1069 C ALA A 69 -12.710 12.499 -5.889 1.00 0.00 C ATOM 1070 O ALA A 69 -13.751 12.397 -6.541 1.00 0.00 O ATOM 1071 CB ALA A 69 -11.450 10.394 -5.384 1.00 0.00 C ATOM 0 H ALA A 69 -9.847 12.354 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 69 -11.568 11.365 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -12.377 9.836 -5.518 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.606 9.774 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.340 10.669 -4.335 1.00 0.00 H new