USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 CYS SG : rot 176:sc= 1.15 USER MOD Set 1.2: A 48 CYS SG : rot -40:sc= -0.835 USER MOD Set 1.3: A 50 HIS :FLIP no HE2:sc= -0.23 F(o=-0.79,f=1.1) USER MOD Set 1.4: A 67 CYS SG : rot -127:sc= 0.858 USER MOD Set 1.5: A 70 CYS SG : rot 157:sc= 0.126 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= -0.3 USER MOD Set 2.2: A 31 CYS SG : rot -66:sc= -2.61 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.241 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -1.24 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -4.51! C(o=-4.5!,f=-4.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -2.53! X(o=-2.5!,f=-3) USER MOD Single : A 44 THR OG1 : rot 96:sc= 0.66 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc=-0.000455 X(o=-0.00046,f=-0.27) USER MOD Single : A 64 THR OG1 : rot -28:sc= 0.0328 USER MOD Single : A 68 LYS NZ :NH3+ 155:sc= -0.0633 (180deg=-0.36) USER MOD Single : A 71 SER OG : rot -120:sc= -0.229 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.851 -10.687 -1.967 1.00 0.00 N ATOM 366 CA ARG A 26 -7.102 -9.448 -2.135 1.00 0.00 C ATOM 367 C ARG A 26 -7.047 -8.664 -0.827 1.00 0.00 C ATOM 368 O ARG A 26 -7.944 -7.876 -0.525 1.00 0.00 O ATOM 369 CB ARG A 26 -7.735 -8.589 -3.231 1.00 0.00 C ATOM 370 CG ARG A 26 -7.967 -9.337 -4.534 1.00 0.00 C ATOM 371 CD ARG A 26 -6.655 -9.686 -5.218 1.00 0.00 C ATOM 372 NE ARG A 26 -6.098 -10.943 -4.727 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.274 -11.708 -5.434 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.912 -11.345 -6.657 1.00 0.00 N ATOM 375 NH2 ARG A 26 -4.810 -12.839 -4.918 1.00 0.00 N ATOM 0 HA ARG A 26 -6.084 -9.705 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.687 -8.200 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.092 -7.730 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.529 -10.250 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.575 -8.727 -5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.815 -9.756 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.936 -8.883 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.356 -11.251 -3.789 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.266 -10.476 -7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.279 -11.934 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.086 -13.122 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.177 -13.426 -5.462 1.00 0.00 H new ATOM 389 N THR A 27 -5.989 -8.885 -0.054 1.00 0.00 N ATOM 390 CA THR A 27 -5.818 -8.202 1.221 1.00 0.00 C ATOM 391 C THR A 27 -4.451 -7.531 1.307 1.00 0.00 C ATOM 392 O THR A 27 -3.518 -7.907 0.596 1.00 0.00 O ATOM 393 CB THR A 27 -5.975 -9.174 2.406 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.551 -10.487 2.021 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.420 -9.221 2.879 1.00 0.00 C ATOM 0 H THR A 27 -5.237 -9.533 -0.289 1.00 0.00 H new ATOM 0 HA THR A 27 -6.597 -7.442 1.278 1.00 0.00 H new ATOM 0 HB THR A 27 -5.352 -8.817 3.226 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.652 -11.099 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.506 -9.914 3.716 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.731 -8.226 3.198 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.059 -9.557 2.063 1.00 0.00 H new ATOM 403 N CYS A 28 -4.339 -6.538 2.182 1.00 0.00 N ATOM 404 CA CYS A 28 -3.086 -5.814 2.362 1.00 0.00 C ATOM 405 C CYS A 28 -1.984 -6.749 2.852 1.00 0.00 C ATOM 406 O CYS A 28 -2.258 -7.830 3.372 1.00 0.00 O ATOM 407 CB CYS A 28 -3.274 -4.665 3.354 1.00 0.00 C ATOM 408 SG CYS A 28 -1.893 -3.477 3.386 1.00 0.00 S ATOM 0 H CYS A 28 -5.101 -6.216 2.778 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.789 -5.405 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.192 -4.132 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.406 -5.080 4.353 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.361 -2.271 3.512 1.00 0.00 H new ATOM 413 N ALA A 29 -0.736 -6.323 2.683 1.00 0.00 N ATOM 414 CA ALA A 29 0.407 -7.120 3.111 1.00 0.00 C ATOM 415 C ALA A 29 1.010 -6.569 4.399 1.00 0.00 C ATOM 416 O ALA A 29 1.988 -7.107 4.918 1.00 0.00 O ATOM 417 CB ALA A 29 1.459 -7.166 2.012 1.00 0.00 C ATOM 0 H ALA A 29 -0.491 -5.431 2.253 1.00 0.00 H new ATOM 0 HA ALA A 29 0.058 -8.133 3.309 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.307 -7.764 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.029 -7.613 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.795 -6.154 1.787 1.00 0.00 H new ATOM 423 N ARG A 30 0.420 -5.493 4.909 1.00 0.00 N ATOM 424 CA ARG A 30 0.901 -4.868 6.136 1.00 0.00 C ATOM 425 C ARG A 30 -0.202 -4.820 7.189 1.00 0.00 C ATOM 426 O ARG A 30 0.059 -4.963 8.384 1.00 0.00 O ATOM 427 CB ARG A 30 1.408 -3.454 5.848 1.00 0.00 C ATOM 428 CG ARG A 30 2.384 -3.382 4.685 1.00 0.00 C ATOM 429 CD ARG A 30 3.797 -3.739 5.120 1.00 0.00 C ATOM 430 NE ARG A 30 4.029 -5.180 5.098 1.00 0.00 N ATOM 431 CZ ARG A 30 4.364 -5.854 4.003 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.507 -5.219 2.848 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.558 -7.165 4.062 1.00 0.00 N ATOM 0 H ARG A 30 -0.391 -5.036 4.492 1.00 0.00 H new ATOM 0 HA ARG A 30 1.724 -5.470 6.523 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.556 -2.808 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.892 -3.061 6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.062 -4.062 3.896 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.375 -2.377 4.263 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.514 -3.246 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.973 -3.359 6.126 1.00 0.00 H new ATOM 0 HE ARG A 30 3.928 -5.698 5.971 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.360 -4.211 2.799 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.764 -5.739 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.450 -7.657 4.949 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.815 -7.681 3.220 1.00 0.00 H new ATOM 447 N CYS A 31 -1.435 -4.617 6.738 1.00 0.00 N ATOM 448 CA CYS A 31 -2.578 -4.548 7.641 1.00 0.00 C ATOM 449 C CYS A 31 -3.579 -5.659 7.336 1.00 0.00 C ATOM 450 O CYS A 31 -4.535 -5.868 8.083 1.00 0.00 O ATOM 451 CB CYS A 31 -3.263 -3.185 7.528 1.00 0.00 C ATOM 452 SG CYS A 31 -4.044 -2.876 5.911 1.00 0.00 S ATOM 0 H CYS A 31 -1.669 -4.497 5.752 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.213 -4.680 8.660 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.022 -3.106 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.527 -2.404 7.719 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.127 -2.803 4.993 1.00 0.00 H new ATOM 457 N GLN A 32 -3.352 -6.367 6.235 1.00 0.00 N ATOM 458 CA GLN A 32 -4.233 -7.456 5.831 1.00 0.00 C ATOM 459 C GLN A 32 -5.692 -7.010 5.847 1.00 0.00 C ATOM 460 O GLN A 32 -6.564 -7.727 6.337 1.00 0.00 O ATOM 461 CB GLN A 32 -4.046 -8.661 6.755 1.00 0.00 C ATOM 462 CG GLN A 32 -2.668 -9.296 6.655 1.00 0.00 C ATOM 463 CD GLN A 32 -1.550 -8.309 6.926 1.00 0.00 C ATOM 464 OE1 GLN A 32 -0.628 -8.161 6.123 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.625 -7.626 8.062 1.00 0.00 N ATOM 0 H GLN A 32 -2.565 -6.206 5.606 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.971 -7.743 4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.219 -8.349 7.785 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.801 -9.411 6.518 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.600 -10.120 7.365 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.539 -9.721 5.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.407 -7.780 8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.901 -6.947 8.298 1.00 0.00 H new ATOM 474 N GLU A 33 -5.948 -5.822 5.309 1.00 0.00 N ATOM 475 CA GLU A 33 -7.301 -5.280 5.264 1.00 0.00 C ATOM 476 C GLU A 33 -8.038 -5.762 4.017 1.00 0.00 C ATOM 477 O GLU A 33 -7.454 -6.412 3.150 1.00 0.00 O ATOM 478 CB GLU A 33 -7.264 -3.751 5.288 1.00 0.00 C ATOM 479 CG GLU A 33 -7.342 -3.162 6.686 1.00 0.00 C ATOM 480 CD GLU A 33 -7.940 -1.769 6.700 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.083 -1.608 6.223 1.00 0.00 O ATOM 482 OE2 GLU A 33 -7.265 -0.838 7.188 1.00 0.00 O ATOM 0 H GLU A 33 -5.237 -5.217 4.898 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.837 -5.636 6.144 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.345 -3.411 4.810 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.093 -3.367 4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.941 -3.817 7.319 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.342 -3.128 7.118 1.00 0.00 H new ATOM 489 N SER A 34 -9.325 -5.440 3.936 1.00 0.00 N ATOM 490 CA SER A 34 -10.144 -5.843 2.799 1.00 0.00 C ATOM 491 C SER A 34 -10.008 -4.847 1.651 1.00 0.00 C ATOM 492 O SER A 34 -10.628 -3.783 1.660 1.00 0.00 O ATOM 493 CB SER A 34 -11.611 -5.960 3.217 1.00 0.00 C ATOM 494 OG SER A 34 -12.434 -6.275 2.106 1.00 0.00 O ATOM 0 H SER A 34 -9.823 -4.901 4.644 1.00 0.00 H new ATOM 0 HA SER A 34 -9.792 -6.816 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.715 -6.731 3.981 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.941 -5.022 3.664 1.00 0.00 H new ATOM 0 HG SER A 34 -13.366 -6.346 2.399 1.00 0.00 H new ATOM 500 N LEU A 35 -9.191 -5.200 0.665 1.00 0.00 N ATOM 501 CA LEU A 35 -8.972 -4.338 -0.492 1.00 0.00 C ATOM 502 C LEU A 35 -10.063 -4.543 -1.538 1.00 0.00 C ATOM 503 O LEU A 35 -9.820 -4.413 -2.737 1.00 0.00 O ATOM 504 CB LEU A 35 -7.600 -4.617 -1.108 1.00 0.00 C ATOM 505 CG LEU A 35 -6.401 -4.473 -0.170 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.178 -5.160 -0.757 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.111 -3.004 0.103 1.00 0.00 C ATOM 0 H LEU A 35 -8.669 -6.076 0.643 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.008 -3.302 -0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.603 -5.631 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.459 -3.942 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.644 -4.957 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.335 -5.047 -0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.389 -6.220 -0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.932 -4.707 -1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.255 -2.920 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.889 -2.496 -0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.982 -2.542 0.568 1.00 0.00 H new ATOM 519 N GLY A 36 -11.268 -4.862 -1.075 1.00 0.00 N ATOM 520 CA GLY A 36 -12.379 -5.078 -1.983 1.00 0.00 C ATOM 521 C GLY A 36 -12.549 -3.941 -2.971 1.00 0.00 C ATOM 522 O GLY A 36 -12.181 -4.064 -4.139 1.00 0.00 O ATOM 0 H GLY A 36 -11.494 -4.975 -0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.223 -6.009 -2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.297 -5.196 -1.407 1.00 0.00 H new ATOM 526 N ARG A 37 -13.110 -2.831 -2.502 1.00 0.00 N ATOM 527 CA ARG A 37 -13.332 -1.668 -3.353 1.00 0.00 C ATOM 528 C ARG A 37 -12.037 -1.242 -4.039 1.00 0.00 C ATOM 529 O ARG A 37 -12.033 -0.889 -5.219 1.00 0.00 O ATOM 530 CB ARG A 37 -13.892 -0.506 -2.531 1.00 0.00 C ATOM 531 CG ARG A 37 -14.662 0.510 -3.358 1.00 0.00 C ATOM 532 CD ARG A 37 -15.248 1.609 -2.485 1.00 0.00 C ATOM 533 NE ARG A 37 -14.211 2.451 -1.895 1.00 0.00 N ATOM 534 CZ ARG A 37 -13.563 3.397 -2.565 1.00 0.00 C ATOM 535 NH1 ARG A 37 -13.844 3.621 -3.841 1.00 0.00 N ATOM 536 NH2 ARG A 37 -12.632 4.122 -1.958 1.00 0.00 N ATOM 0 H ARG A 37 -13.419 -2.713 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.056 -1.943 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.548 -0.903 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.070 -0.001 -2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.000 0.950 -4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.464 0.008 -3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.920 2.226 -3.081 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.846 1.161 -1.691 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.971 2.305 -0.914 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.560 3.066 -4.311 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.345 4.348 -4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.414 3.953 -0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.135 4.848 -2.473 1.00 0.00 H new ATOM 550 N LEU A 38 -10.939 -1.277 -3.292 1.00 0.00 N ATOM 551 CA LEU A 38 -9.637 -0.895 -3.827 1.00 0.00 C ATOM 552 C LEU A 38 -9.157 -1.903 -4.866 1.00 0.00 C ATOM 553 O LEU A 38 -9.502 -3.083 -4.806 1.00 0.00 O ATOM 554 CB LEU A 38 -8.612 -0.783 -2.697 1.00 0.00 C ATOM 555 CG LEU A 38 -8.771 0.416 -1.762 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.866 0.272 -0.549 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.473 1.713 -2.502 1.00 0.00 C ATOM 0 H LEU A 38 -10.924 -1.566 -2.314 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.742 0.076 -4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.660 -1.693 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.617 -0.744 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.804 0.447 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.993 1.135 0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.127 -0.636 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.827 0.214 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.591 2.556 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.450 1.691 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.164 1.822 -3.338 1.00 0.00 H new ATOM 569 N SER A 39 -8.359 -1.430 -5.818 1.00 0.00 N ATOM 570 CA SER A 39 -7.832 -2.291 -6.871 1.00 0.00 C ATOM 571 C SER A 39 -6.467 -2.851 -6.484 1.00 0.00 C ATOM 572 O SER A 39 -5.492 -2.118 -6.316 1.00 0.00 O ATOM 573 CB SER A 39 -7.724 -1.515 -8.186 1.00 0.00 C ATOM 574 OG SER A 39 -7.172 -2.323 -9.211 1.00 0.00 O ATOM 0 H SER A 39 -8.063 -0.456 -5.882 1.00 0.00 H new ATOM 0 HA SER A 39 -8.522 -3.124 -7.004 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.711 -1.164 -8.487 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.102 -0.631 -8.041 1.00 0.00 H new ATOM 0 HG SER A 39 -7.115 -1.805 -10.041 1.00 0.00 H new ATOM 580 N PRO A 40 -6.395 -4.182 -6.339 1.00 0.00 N ATOM 581 CA PRO A 40 -5.155 -4.872 -5.970 1.00 0.00 C ATOM 582 C PRO A 40 -4.119 -4.839 -7.089 1.00 0.00 C ATOM 583 O PRO A 40 -2.929 -5.053 -6.854 1.00 0.00 O ATOM 584 CB PRO A 40 -5.613 -6.309 -5.707 1.00 0.00 C ATOM 585 CG PRO A 40 -6.852 -6.466 -6.518 1.00 0.00 C ATOM 586 CD PRO A 40 -7.517 -5.117 -6.523 1.00 0.00 C ATOM 0 HA PRO A 40 -4.666 -4.403 -5.116 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.851 -7.028 -6.006 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.810 -6.474 -4.648 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.616 -6.789 -7.532 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.507 -7.223 -6.087 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.044 -4.933 -7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.250 -5.028 -5.721 1.00 0.00 H new ATOM 594 N LYS A 41 -4.578 -4.571 -8.306 1.00 0.00 N ATOM 595 CA LYS A 41 -3.692 -4.508 -9.462 1.00 0.00 C ATOM 596 C LYS A 41 -2.777 -3.290 -9.382 1.00 0.00 C ATOM 597 O LYS A 41 -1.552 -3.419 -9.376 1.00 0.00 O ATOM 598 CB LYS A 41 -4.509 -4.461 -10.755 1.00 0.00 C ATOM 599 CG LYS A 41 -3.658 -4.341 -12.008 1.00 0.00 C ATOM 600 CD LYS A 41 -3.421 -2.888 -12.384 1.00 0.00 C ATOM 601 CE LYS A 41 -2.443 -2.765 -13.543 1.00 0.00 C ATOM 602 NZ LYS A 41 -2.047 -1.351 -13.787 1.00 0.00 N ATOM 0 H LYS A 41 -5.560 -4.394 -8.518 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.073 -5.405 -9.462 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.117 -5.363 -10.824 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.196 -3.616 -10.710 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.701 -4.837 -11.848 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.150 -4.856 -12.833 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.368 -2.422 -12.655 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.034 -2.346 -11.521 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.554 -3.360 -13.333 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.896 -3.176 -14.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.380 -1.310 -14.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.892 -0.788 -14.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.592 -0.966 -12.935 1.00 0.00 H new ATOM 616 N THR A 42 -3.379 -2.107 -9.318 1.00 0.00 N ATOM 617 CA THR A 42 -2.619 -0.866 -9.237 1.00 0.00 C ATOM 618 C THR A 42 -2.048 -0.661 -7.839 1.00 0.00 C ATOM 619 O THR A 42 -1.102 0.103 -7.650 1.00 0.00 O ATOM 620 CB THR A 42 -3.489 0.351 -9.607 1.00 0.00 C ATOM 621 OG1 THR A 42 -2.729 1.557 -9.469 1.00 0.00 O ATOM 622 CG2 THR A 42 -4.725 0.421 -8.722 1.00 0.00 C ATOM 0 H THR A 42 -4.391 -1.982 -9.321 1.00 0.00 H new ATOM 0 HA THR A 42 -1.801 -0.950 -9.952 1.00 0.00 H new ATOM 0 HB THR A 42 -3.808 0.240 -10.643 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.289 2.325 -9.707 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.324 1.288 -9.001 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.316 -0.485 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.421 0.511 -7.679 1.00 0.00 H new ATOM 630 N ASN A 43 -2.628 -1.349 -6.861 1.00 0.00 N ATOM 631 CA ASN A 43 -2.176 -1.243 -5.478 1.00 0.00 C ATOM 632 C ASN A 43 -1.040 -2.223 -5.201 1.00 0.00 C ATOM 633 O ASN A 43 -1.052 -2.936 -4.197 1.00 0.00 O ATOM 634 CB ASN A 43 -3.337 -1.505 -4.518 1.00 0.00 C ATOM 635 CG ASN A 43 -4.309 -0.343 -4.455 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.074 0.710 -5.048 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.409 -0.529 -3.735 1.00 0.00 N ATOM 0 H ASN A 43 -3.412 -1.986 -7.000 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.805 -0.230 -5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.869 -2.403 -4.832 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.943 -1.700 -3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.100 0.217 -3.657 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.563 -1.418 -3.260 1.00 0.00 H new ATOM 644 N THR A 44 -0.059 -2.254 -6.097 1.00 0.00 N ATOM 645 CA THR A 44 1.084 -3.146 -5.950 1.00 0.00 C ATOM 646 C THR A 44 2.358 -2.364 -5.655 1.00 0.00 C ATOM 647 O THR A 44 2.773 -1.513 -6.443 1.00 0.00 O ATOM 648 CB THR A 44 1.299 -3.997 -7.216 1.00 0.00 C ATOM 649 OG1 THR A 44 0.152 -4.822 -7.452 1.00 0.00 O ATOM 650 CG2 THR A 44 2.537 -4.870 -7.077 1.00 0.00 C ATOM 0 H THR A 44 -0.033 -1.671 -6.933 1.00 0.00 H new ATOM 0 HA THR A 44 0.864 -3.806 -5.111 1.00 0.00 H new ATOM 0 HB THR A 44 1.442 -3.323 -8.061 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.443 -4.380 -8.093 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.668 -5.462 -7.983 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.412 -4.238 -6.926 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.418 -5.536 -6.222 1.00 0.00 H new ATOM 658 N CYS A 45 2.977 -2.657 -4.516 1.00 0.00 N ATOM 659 CA CYS A 45 4.205 -1.981 -4.116 1.00 0.00 C ATOM 660 C CYS A 45 5.348 -2.323 -5.067 1.00 0.00 C ATOM 661 O CYS A 45 5.808 -3.464 -5.116 1.00 0.00 O ATOM 662 CB CYS A 45 4.583 -2.369 -2.686 1.00 0.00 C ATOM 663 SG CYS A 45 6.211 -1.748 -2.153 1.00 0.00 S ATOM 0 H CYS A 45 2.648 -3.359 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 45 4.029 -0.906 -4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.821 -1.991 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.575 -3.456 -2.602 1.00 0.00 H new ATOM 0 HG CYS A 45 6.408 -2.061 -0.907 1.00 0.00 H new ATOM 668 N ARG A 46 5.802 -1.327 -5.821 1.00 0.00 N ATOM 669 CA ARG A 46 6.891 -1.523 -6.771 1.00 0.00 C ATOM 670 C ARG A 46 8.151 -2.007 -6.061 1.00 0.00 C ATOM 671 O ARG A 46 9.065 -2.539 -6.690 1.00 0.00 O ATOM 672 CB ARG A 46 7.183 -0.221 -7.520 1.00 0.00 C ATOM 673 CG ARG A 46 5.948 0.419 -8.133 1.00 0.00 C ATOM 674 CD ARG A 46 6.320 1.467 -9.170 1.00 0.00 C ATOM 675 NE ARG A 46 6.853 0.866 -10.390 1.00 0.00 N ATOM 676 CZ ARG A 46 6.090 0.404 -11.374 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.769 0.473 -11.283 1.00 0.00 N ATOM 678 NH2 ARG A 46 6.649 -0.129 -12.453 1.00 0.00 N ATOM 0 H ARG A 46 5.433 -0.377 -5.793 1.00 0.00 H new ATOM 0 HA ARG A 46 6.583 -2.285 -7.487 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.646 0.487 -6.833 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.908 -0.420 -8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.331 -0.350 -8.597 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.348 0.879 -7.348 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.441 2.063 -9.414 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.060 2.148 -8.748 1.00 0.00 H new ATOM 0 HE ARG A 46 7.866 0.797 -10.492 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.335 0.882 -10.455 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.186 0.117 -12.041 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.665 -0.184 -12.527 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.063 -0.484 -13.209 1.00 0.00 H new ATOM 692 N GLY A 47 8.193 -1.819 -4.745 1.00 0.00 N ATOM 693 CA GLY A 47 9.346 -2.242 -3.972 1.00 0.00 C ATOM 694 C GLY A 47 9.420 -3.748 -3.818 1.00 0.00 C ATOM 695 O GLY A 47 10.361 -4.383 -4.295 1.00 0.00 O ATOM 0 H GLY A 47 7.449 -1.381 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.255 -1.884 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.307 -1.780 -2.985 1.00 0.00 H new ATOM 699 N CYS A 48 8.427 -4.322 -3.147 1.00 0.00 N ATOM 700 CA CYS A 48 8.383 -5.763 -2.929 1.00 0.00 C ATOM 701 C CYS A 48 7.281 -6.407 -3.765 1.00 0.00 C ATOM 702 O CYS A 48 6.837 -7.517 -3.476 1.00 0.00 O ATOM 703 CB CYS A 48 8.159 -6.069 -1.447 1.00 0.00 C ATOM 704 SG CYS A 48 6.725 -5.211 -0.720 1.00 0.00 S ATOM 0 H CYS A 48 7.641 -3.811 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 48 9.341 -6.181 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.026 -7.144 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.055 -5.793 -0.890 1.00 0.00 H new ATOM 0 HG CYS A 48 6.670 -3.995 -1.176 1.00 0.00 H new ATOM 709 N ASN A 49 6.846 -5.702 -4.804 1.00 0.00 N ATOM 710 CA ASN A 49 5.796 -6.204 -5.683 1.00 0.00 C ATOM 711 C ASN A 49 4.730 -6.950 -4.886 1.00 0.00 C ATOM 712 O ASN A 49 4.284 -8.028 -5.281 1.00 0.00 O ATOM 713 CB ASN A 49 6.391 -7.128 -6.748 1.00 0.00 C ATOM 714 CG ASN A 49 7.368 -6.407 -7.657 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.560 -6.321 -7.363 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.864 -5.885 -8.770 1.00 0.00 N ATOM 0 H ASN A 49 7.204 -4.781 -5.058 1.00 0.00 H new ATOM 0 HA ASN A 49 5.328 -5.350 -6.173 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.899 -7.960 -6.261 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.586 -7.553 -7.348 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.472 -5.389 -9.421 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.869 -5.981 -8.973 1.00 0.00 H new ATOM 723 N HIS A 50 4.325 -6.369 -3.761 1.00 0.00 N ATOM 724 CA HIS A 50 3.310 -6.977 -2.908 1.00 0.00 C ATOM 725 C HIS A 50 1.977 -6.248 -3.045 1.00 0.00 C ATOM 726 O HIS A 50 1.835 -5.341 -3.867 1.00 0.00 O ATOM 727 CB HIS A 50 3.765 -6.963 -1.449 1.00 0.00 C ATOM 728 CG HIS A 50 4.592 -8.151 -1.067 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.632 -8.268 -0.208 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.387 -9.410 -1.591 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.031 -9.581 -0.228 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.264 -10.250 -1.070 1.00 0.00 N flip ATOM 0 H HIS A 50 4.684 -5.478 -3.419 1.00 0.00 H new ATOM 0 HA HIS A 50 3.173 -8.010 -3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.341 -6.056 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.887 -6.919 -0.804 1.00 0.00 H new ATOM 0 HD1 HIS A 50 6.043 -7.520 0.350 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.628 -9.669 -2.314 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.841 -9.999 0.351 1.00 0.00 H new ATOM 740 N LEU A 51 1.002 -6.651 -2.237 1.00 0.00 N ATOM 741 CA LEU A 51 -0.320 -6.036 -2.269 1.00 0.00 C ATOM 742 C LEU A 51 -0.585 -5.247 -0.991 1.00 0.00 C ATOM 743 O LEU A 51 -0.671 -5.816 0.097 1.00 0.00 O ATOM 744 CB LEU A 51 -1.397 -7.107 -2.452 1.00 0.00 C ATOM 745 CG LEU A 51 -2.841 -6.651 -2.236 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.198 -5.533 -3.203 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.800 -7.822 -2.394 1.00 0.00 C ATOM 0 H LEU A 51 1.102 -7.400 -1.552 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.353 -5.347 -3.113 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.312 -7.511 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.188 -7.925 -1.762 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.932 -6.268 -1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.229 -5.222 -3.035 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.532 -4.686 -3.041 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.090 -5.889 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.823 -7.479 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.706 -8.236 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.559 -8.591 -1.660 1.00 0.00 H new ATOM 759 N VAL A 52 -0.714 -3.931 -1.131 1.00 0.00 N ATOM 760 CA VAL A 52 -0.972 -3.063 0.012 1.00 0.00 C ATOM 761 C VAL A 52 -2.013 -2.002 -0.328 1.00 0.00 C ATOM 762 O VAL A 52 -2.133 -1.580 -1.479 1.00 0.00 O ATOM 763 CB VAL A 52 0.316 -2.367 0.491 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.117 -3.291 1.396 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.151 -1.917 -0.698 1.00 0.00 C ATOM 0 H VAL A 52 -0.644 -3.443 -2.024 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.352 -3.698 0.812 1.00 0.00 H new ATOM 0 HB VAL A 52 0.039 -1.484 1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.023 -2.782 1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.516 -3.560 2.265 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.386 -4.194 0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.057 -1.427 -0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.420 -2.783 -1.302 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.575 -1.217 -1.303 1.00 0.00 H new ATOM 775 N CYS A 53 -2.765 -1.574 0.681 1.00 0.00 N ATOM 776 CA CYS A 53 -3.796 -0.561 0.490 1.00 0.00 C ATOM 777 C CYS A 53 -3.176 0.790 0.147 1.00 0.00 C ATOM 778 O CYS A 53 -1.954 0.926 0.087 1.00 0.00 O ATOM 779 CB CYS A 53 -4.655 -0.435 1.750 1.00 0.00 C ATOM 780 SG CYS A 53 -3.730 0.084 3.232 1.00 0.00 S ATOM 0 H CYS A 53 -2.679 -1.913 1.639 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.426 -0.873 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.453 0.284 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.131 -1.395 1.950 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.542 0.164 4.244 1.00 0.00 H new ATOM 785 N ARG A 54 -4.027 1.786 -0.077 1.00 0.00 N ATOM 786 CA ARG A 54 -3.563 3.126 -0.415 1.00 0.00 C ATOM 787 C ARG A 54 -3.208 3.912 0.843 1.00 0.00 C ATOM 788 O ARG A 54 -3.019 5.128 0.795 1.00 0.00 O ATOM 789 CB ARG A 54 -4.634 3.873 -1.212 1.00 0.00 C ATOM 790 CG ARG A 54 -5.898 4.156 -0.416 1.00 0.00 C ATOM 791 CD ARG A 54 -5.928 5.588 0.093 1.00 0.00 C ATOM 792 NE ARG A 54 -6.640 6.479 -0.820 1.00 0.00 N ATOM 793 CZ ARG A 54 -7.217 7.613 -0.438 1.00 0.00 C ATOM 794 NH1 ARG A 54 -7.166 7.993 0.831 1.00 0.00 N ATOM 795 NH2 ARG A 54 -7.847 8.370 -1.328 1.00 0.00 N ATOM 0 H ARG A 54 -5.041 1.690 -0.030 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.666 3.030 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.219 4.816 -1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.893 3.287 -2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.772 3.973 -1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.960 3.468 0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.406 5.615 1.072 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.907 5.947 0.227 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.697 6.216 -1.804 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.683 7.414 1.518 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.610 8.864 1.121 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.888 8.081 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.290 9.241 -1.035 1.00 0.00 H new ATOM 809 N ASP A 55 -3.121 3.210 1.968 1.00 0.00 N ATOM 810 CA ASP A 55 -2.788 3.842 3.239 1.00 0.00 C ATOM 811 C ASP A 55 -1.418 3.386 3.731 1.00 0.00 C ATOM 812 O ASP A 55 -0.665 4.166 4.315 1.00 0.00 O ATOM 813 CB ASP A 55 -3.853 3.518 4.288 1.00 0.00 C ATOM 814 CG ASP A 55 -3.502 4.064 5.658 1.00 0.00 C ATOM 815 OD1 ASP A 55 -3.709 5.274 5.885 1.00 0.00 O ATOM 816 OD2 ASP A 55 -3.019 3.282 6.503 1.00 0.00 O ATOM 0 H ASP A 55 -3.276 2.204 2.025 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.758 4.920 3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.810 3.932 3.970 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.978 2.437 4.352 1.00 0.00 H new ATOM 821 N CYS A 56 -1.101 2.118 3.491 1.00 0.00 N ATOM 822 CA CYS A 56 0.178 1.557 3.910 1.00 0.00 C ATOM 823 C CYS A 56 1.300 2.001 2.975 1.00 0.00 C ATOM 824 O CYS A 56 2.480 1.856 3.292 1.00 0.00 O ATOM 825 CB CYS A 56 0.102 0.029 3.943 1.00 0.00 C ATOM 826 SG CYS A 56 -0.824 -0.639 5.362 1.00 0.00 S ATOM 0 H CYS A 56 -1.712 1.459 3.008 1.00 0.00 H new ATOM 0 HA CYS A 56 0.397 1.925 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.364 -0.321 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.115 -0.374 3.961 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.097 -0.608 5.102 1.00 0.00 H new ATOM 831 N ARG A 57 0.921 2.544 1.822 1.00 0.00 N ATOM 832 CA ARG A 57 1.894 3.008 0.841 1.00 0.00 C ATOM 833 C ARG A 57 2.374 4.418 1.176 1.00 0.00 C ATOM 834 O ARG A 57 1.742 5.129 1.958 1.00 0.00 O ATOM 835 CB ARG A 57 1.286 2.985 -0.562 1.00 0.00 C ATOM 836 CG ARG A 57 -0.141 3.505 -0.616 1.00 0.00 C ATOM 837 CD ARG A 57 -0.456 4.129 -1.967 1.00 0.00 C ATOM 838 NE ARG A 57 -0.364 3.158 -3.053 1.00 0.00 N ATOM 839 CZ ARG A 57 -1.025 3.273 -4.200 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.821 4.312 -4.409 1.00 0.00 N ATOM 841 NH2 ARG A 57 -0.889 2.347 -5.141 1.00 0.00 N ATOM 0 H ARG A 57 -0.052 2.673 1.545 1.00 0.00 H new ATOM 0 HA ARG A 57 2.751 2.335 0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 57 1.907 3.584 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.306 1.963 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.835 2.687 -0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.290 4.244 0.171 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.459 4.554 -1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.234 4.951 -2.156 1.00 0.00 H new ATOM 0 HE ARG A 57 0.241 2.347 -2.924 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.927 5.026 -3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -2.327 4.398 -5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -0.277 1.546 -4.984 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -1.397 2.436 -6.021 1.00 0.00 H new ATOM 855 N ILE A 58 3.493 4.814 0.580 1.00 0.00 N ATOM 856 CA ILE A 58 4.056 6.138 0.815 1.00 0.00 C ATOM 857 C ILE A 58 4.373 6.841 -0.500 1.00 0.00 C ATOM 858 O ILE A 58 5.357 6.518 -1.166 1.00 0.00 O ATOM 859 CB ILE A 58 5.337 6.062 1.666 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.004 5.613 3.090 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.044 7.409 1.681 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.132 4.120 3.299 1.00 0.00 C ATOM 0 H ILE A 58 4.028 4.237 -0.069 1.00 0.00 H new ATOM 0 HA ILE A 58 3.303 6.710 1.358 1.00 0.00 H new ATOM 0 HB ILE A 58 6.008 5.327 1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.664 6.127 3.788 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.986 5.919 3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.948 7.339 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.311 7.691 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.381 8.163 2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.881 3.874 4.331 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.451 3.599 2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.156 3.810 3.091 1.00 0.00 H new ATOM 874 N GLN A 59 3.535 7.805 -0.867 1.00 0.00 N ATOM 875 CA GLN A 59 3.728 8.555 -2.103 1.00 0.00 C ATOM 876 C GLN A 59 5.089 9.242 -2.116 1.00 0.00 C ATOM 877 O GLN A 59 5.353 10.132 -1.308 1.00 0.00 O ATOM 878 CB GLN A 59 2.617 9.594 -2.272 1.00 0.00 C ATOM 879 CG GLN A 59 1.353 9.035 -2.904 1.00 0.00 C ATOM 880 CD GLN A 59 1.409 9.035 -4.419 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.737 10.047 -5.040 1.00 0.00 O ATOM 882 NE2 GLN A 59 1.089 7.897 -5.024 1.00 0.00 N ATOM 0 H GLN A 59 2.716 8.085 -0.327 1.00 0.00 H new ATOM 0 HA GLN A 59 3.689 7.852 -2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.371 10.013 -1.296 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.988 10.414 -2.886 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.194 8.016 -2.550 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.496 9.624 -2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.823 7.082 -4.471 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.109 7.837 -6.042 1.00 0.00 H new ATOM 891 N GLU A 60 5.950 8.822 -3.038 1.00 0.00 N ATOM 892 CA GLU A 60 7.285 9.397 -3.154 1.00 0.00 C ATOM 893 C GLU A 60 7.283 10.587 -4.110 1.00 0.00 C ATOM 894 O GLU A 60 6.792 10.493 -5.235 1.00 0.00 O ATOM 895 CB GLU A 60 8.279 8.340 -3.639 1.00 0.00 C ATOM 896 CG GLU A 60 8.727 7.381 -2.550 1.00 0.00 C ATOM 897 CD GLU A 60 9.870 7.933 -1.720 1.00 0.00 C ATOM 898 OE1 GLU A 60 11.016 7.935 -2.214 1.00 0.00 O ATOM 899 OE2 GLU A 60 9.616 8.363 -0.575 1.00 0.00 O ATOM 0 H GLU A 60 5.747 8.086 -3.715 1.00 0.00 H new ATOM 0 HA GLU A 60 7.590 9.746 -2.167 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.824 7.770 -4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.154 8.840 -4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.883 7.159 -1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.035 6.439 -3.004 1.00 0.00 H new ATOM 938 N THR A 64 6.855 7.389 -7.608 1.00 0.00 N ATOM 939 CA THR A 64 6.599 6.015 -7.193 1.00 0.00 C ATOM 940 C THR A 64 6.058 5.963 -5.769 1.00 0.00 C ATOM 941 O THR A 64 5.881 6.996 -5.124 1.00 0.00 O ATOM 942 CB THR A 64 7.874 5.156 -7.278 1.00 0.00 C ATOM 943 OG1 THR A 64 8.878 5.682 -6.402 1.00 0.00 O ATOM 944 CG2 THR A 64 8.407 5.117 -8.702 1.00 0.00 C ATOM 0 HA THR A 64 5.852 5.612 -7.877 1.00 0.00 H new ATOM 0 HB THR A 64 7.622 4.140 -6.974 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.743 6.646 -6.292 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.308 4.504 -8.737 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.652 4.690 -9.362 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.644 6.129 -9.030 1.00 0.00 H new ATOM 952 N TRP A 65 5.797 4.754 -5.285 1.00 0.00 N ATOM 953 CA TRP A 65 5.277 4.567 -3.936 1.00 0.00 C ATOM 954 C TRP A 65 5.630 3.183 -3.403 1.00 0.00 C ATOM 955 O TRP A 65 5.662 2.208 -4.154 1.00 0.00 O ATOM 956 CB TRP A 65 3.759 4.761 -3.921 1.00 0.00 C ATOM 957 CG TRP A 65 3.010 3.637 -4.571 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.459 3.635 -5.820 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.729 2.353 -4.003 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.852 2.426 -6.064 1.00 0.00 N ATOM 961 CE2 TRP A 65 2.005 1.622 -4.965 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.021 1.749 -2.778 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.568 0.320 -4.736 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.587 0.457 -2.552 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.868 -0.247 -3.527 1.00 0.00 C ATOM 0 H TRP A 65 5.937 3.889 -5.807 1.00 0.00 H new ATOM 0 HA TRP A 65 5.738 5.313 -3.289 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.423 4.863 -2.889 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.514 5.693 -4.430 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.495 4.462 -6.514 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.367 2.169 -6.924 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.576 2.283 -2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 1.012 -0.223 -5.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.806 -0.019 -1.607 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.544 -1.256 -3.321 1.00 0.00 H new ATOM 976 N ARG A 66 5.894 3.103 -2.102 1.00 0.00 N ATOM 977 CA ARG A 66 6.245 1.838 -1.470 1.00 0.00 C ATOM 978 C ARG A 66 5.457 1.638 -0.179 1.00 0.00 C ATOM 979 O ARG A 66 4.859 2.577 0.348 1.00 0.00 O ATOM 980 CB ARG A 66 7.746 1.789 -1.177 1.00 0.00 C ATOM 981 CG ARG A 66 8.582 1.319 -2.356 1.00 0.00 C ATOM 982 CD ARG A 66 10.047 1.688 -2.183 1.00 0.00 C ATOM 983 NE ARG A 66 10.300 3.089 -2.508 1.00 0.00 N ATOM 984 CZ ARG A 66 11.332 3.779 -2.035 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.203 3.199 -1.221 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.495 5.051 -2.377 1.00 0.00 N ATOM 0 H ARG A 66 5.871 3.900 -1.466 1.00 0.00 H new ATOM 0 HA ARG A 66 5.990 1.033 -2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.082 2.782 -0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.921 1.125 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.488 0.238 -2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.200 1.764 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.351 1.494 -1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.659 1.051 -2.822 1.00 0.00 H new ATOM 0 HE ARG A 66 9.648 3.564 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.081 2.221 -0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.995 3.730 -0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.827 5.500 -3.004 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.288 5.579 -2.013 1.00 0.00 H new ATOM 1000 N CYS A 67 5.461 0.409 0.326 1.00 0.00 N ATOM 1001 CA CYS A 67 4.746 0.084 1.555 1.00 0.00 C ATOM 1002 C CYS A 67 5.510 0.586 2.777 1.00 0.00 C ATOM 1003 O CYS A 67 6.714 0.834 2.712 1.00 0.00 O ATOM 1004 CB CYS A 67 4.531 -1.427 1.660 1.00 0.00 C ATOM 1005 SG CYS A 67 6.072 -2.395 1.725 1.00 0.00 S ATOM 0 H CYS A 67 5.952 -0.379 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 67 3.776 0.581 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 67 3.944 -1.638 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 67 3.942 -1.759 0.806 1.00 0.00 H new ATOM 0 HG CYS A 67 6.048 -3.311 0.803 1.00 0.00 H new ATOM 1010 N LYS A 68 4.801 0.734 3.891 1.00 0.00 N ATOM 1011 CA LYS A 68 5.409 1.205 5.129 1.00 0.00 C ATOM 1012 C LYS A 68 6.797 0.599 5.318 1.00 0.00 C ATOM 1013 O LYS A 68 7.774 1.316 5.531 1.00 0.00 O ATOM 1014 CB LYS A 68 4.521 0.853 6.325 1.00 0.00 C ATOM 1015 CG LYS A 68 3.110 1.407 6.218 1.00 0.00 C ATOM 1016 CD LYS A 68 3.110 2.926 6.174 1.00 0.00 C ATOM 1017 CE LYS A 68 1.907 3.504 6.904 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.974 3.251 8.370 1.00 0.00 N ATOM 0 H LYS A 68 3.803 0.534 3.961 1.00 0.00 H new ATOM 0 HA LYS A 68 5.509 2.289 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.470 -0.231 6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.984 1.234 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.632 1.016 5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.519 1.067 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.027 3.304 6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.103 3.261 5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.854 4.577 6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.993 3.067 6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.420 3.973 8.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.585 2.309 8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.964 3.293 8.685 1.00 0.00 H new ATOM 1032 N VAL A 69 6.875 -0.725 5.238 1.00 0.00 N ATOM 1033 CA VAL A 69 8.143 -1.427 5.397 1.00 0.00 C ATOM 1034 C VAL A 69 9.183 -0.914 4.407 1.00 0.00 C ATOM 1035 O VAL A 69 10.267 -0.479 4.798 1.00 0.00 O ATOM 1036 CB VAL A 69 7.972 -2.946 5.205 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.303 -3.660 5.383 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.932 -3.491 6.172 1.00 0.00 C ATOM 0 H VAL A 69 6.075 -1.333 5.064 1.00 0.00 H new ATOM 0 HA VAL A 69 8.487 -1.234 6.413 1.00 0.00 H new ATOM 0 HB VAL A 69 7.622 -3.129 4.189 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.162 -4.732 5.244 1.00 0.00 H new ATOM 0 HG12 VAL A 69 10.016 -3.289 4.647 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.686 -3.472 6.386 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.824 -4.565 6.023 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.251 -3.297 7.196 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.975 -3.001 5.991 1.00 0.00 H new ATOM 1048 N CYS A 70 8.847 -0.969 3.123 1.00 0.00 N ATOM 1049 CA CYS A 70 9.751 -0.510 2.075 1.00 0.00 C ATOM 1050 C CYS A 70 10.139 0.949 2.292 1.00 0.00 C ATOM 1051 O CYS A 70 11.275 1.253 2.656 1.00 0.00 O ATOM 1052 CB CYS A 70 9.099 -0.678 0.701 1.00 0.00 C ATOM 1053 SG CYS A 70 9.298 -2.339 -0.019 1.00 0.00 S ATOM 0 H CYS A 70 7.955 -1.327 2.783 1.00 0.00 H new ATOM 0 HA CYS A 70 10.655 -1.117 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.035 -0.456 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.524 0.056 0.017 1.00 0.00 H new ATOM 0 HG CYS A 70 8.349 -2.555 -0.881 1.00 0.00 H new ATOM 1058 N SER A 71 9.186 1.849 2.065 1.00 0.00 N ATOM 1059 CA SER A 71 9.429 3.277 2.232 1.00 0.00 C ATOM 1060 C SER A 71 10.226 3.548 3.505 1.00 0.00 C ATOM 1061 O SER A 71 11.196 4.304 3.494 1.00 0.00 O ATOM 1062 CB SER A 71 8.103 4.039 2.276 1.00 0.00 C ATOM 1063 OG SER A 71 8.300 5.383 2.680 1.00 0.00 O ATOM 0 H SER A 71 8.240 1.614 1.765 1.00 0.00 H new ATOM 0 HA SER A 71 10.012 3.623 1.379 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.634 4.017 1.292 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.419 3.545 2.966 1.00 0.00 H new ATOM 0 HG SER A 71 7.792 5.556 3.500 1.00 0.00 H new