USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 174 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 28 CYS SG : rot -149:sc= -0.227 USER MOD Set 1.2: A 31 CYS SG : rot 180:sc= 1.03 USER MOD Set 1.3: A 33 SER OG : rot 118:sc= 1.41 USER MOD Set 1.4: A 44 HIS : no HD1:sc= 0.853 K(o=1.8,f=-4.2!) USER MOD Set 1.5: A 48 HIS : no HE2:sc= -1.25 K(o=1.8,f=0.64) USER MOD Set 2.1: A 26 TYR OH : rot 128:sc= 0.00331 USER MOD Set 2.2: A 38 THR OG1 : rot -20:sc= 0.147 USER MOD Single : A 27 GLN : amide:sc= -4.98! C(o=-5!,f=-3.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= -0.0189 (180deg=-0.173) USER MOD Single : A 36 GLN : amide:sc= -0.251 K(o=-0.25,f=-0.79) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00172 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.6! K(o=-1.6!,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.203 -6.893 1.939 1.00 0.00 N ATOM 362 CA TYR A 26 -7.530 -5.899 2.767 1.00 0.00 C ATOM 363 C TYR A 26 -6.302 -5.339 2.056 1.00 0.00 C ATOM 364 O TYR A 26 -5.387 -6.081 1.700 1.00 0.00 O ATOM 365 CB TYR A 26 -7.122 -6.513 4.107 1.00 0.00 C ATOM 366 CG TYR A 26 -8.272 -6.672 5.076 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.454 -7.291 4.686 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.179 -6.202 6.380 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.507 -7.438 5.568 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.227 -6.346 7.268 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.389 -6.964 6.857 1.00 0.00 C ATOM 372 OH TYR A 26 -11.436 -7.108 7.739 1.00 0.00 O ATOM 0 HA TYR A 26 -8.227 -5.081 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.672 -7.489 3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.356 -5.888 4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.551 -7.663 3.677 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.271 -5.715 6.705 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.418 -7.922 5.249 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.137 -5.977 8.279 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.112 -7.522 8.566 1.00 0.00 H new ATOM 382 N GLN A 27 -6.291 -4.026 1.854 1.00 0.00 N ATOM 383 CA GLN A 27 -5.175 -3.366 1.186 1.00 0.00 C ATOM 384 C GLN A 27 -4.128 -2.911 2.196 1.00 0.00 C ATOM 385 O GLN A 27 -4.213 -1.810 2.742 1.00 0.00 O ATOM 386 CB GLN A 27 -5.675 -2.168 0.377 1.00 0.00 C ATOM 387 CG GLN A 27 -4.557 -1.296 -0.172 1.00 0.00 C ATOM 388 CD GLN A 27 -3.998 -1.818 -1.481 1.00 0.00 C ATOM 389 OE1 GLN A 27 -4.504 -1.499 -2.557 1.00 0.00 O ATOM 390 NE2 GLN A 27 -2.949 -2.627 -1.396 1.00 0.00 N ATOM 0 H GLN A 27 -7.041 -3.398 2.143 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.712 -4.085 0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.284 -2.529 -0.452 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.323 -1.559 1.007 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.931 -0.283 -0.319 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.754 -1.236 0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.561 -2.865 -0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.531 -3.010 -2.244 1.00 0.00 H new ATOM 399 N CYS A 28 -3.139 -3.764 2.441 1.00 0.00 N ATOM 400 CA CYS A 28 -2.075 -3.451 3.387 1.00 0.00 C ATOM 401 C CYS A 28 -1.551 -2.035 3.167 1.00 0.00 C ATOM 402 O CYS A 28 -1.089 -1.694 2.077 1.00 0.00 O ATOM 403 CB CYS A 28 -0.930 -4.457 3.250 1.00 0.00 C ATOM 404 SG CYS A 28 0.066 -4.661 4.761 1.00 0.00 S ATOM 0 H CYS A 28 -3.052 -4.678 1.997 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.488 -3.515 4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.343 -5.425 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.277 -4.139 2.437 1.00 0.00 H new ATOM 0 HG CYS A 28 1.290 -4.955 4.437 1.00 0.00 H new ATOM 409 N LYS A 29 -1.625 -1.214 4.209 1.00 0.00 N ATOM 410 CA LYS A 29 -1.158 0.165 4.132 1.00 0.00 C ATOM 411 C LYS A 29 0.347 0.244 4.370 1.00 0.00 C ATOM 412 O LYS A 29 0.887 1.316 4.644 1.00 0.00 O ATOM 413 CB LYS A 29 -1.893 1.032 5.157 1.00 0.00 C ATOM 414 CG LYS A 29 -1.338 0.911 6.566 1.00 0.00 C ATOM 415 CD LYS A 29 -2.116 -0.103 7.386 1.00 0.00 C ATOM 416 CE LYS A 29 -3.499 0.416 7.749 1.00 0.00 C ATOM 417 NZ LYS A 29 -3.462 1.306 8.943 1.00 0.00 N ATOM 0 H LYS A 29 -2.004 -1.480 5.118 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.370 0.539 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.840 2.074 4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.947 0.755 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.290 0.616 6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.375 1.883 7.057 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.211 -1.032 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.564 -0.337 8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.916 0.961 6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.163 -0.426 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.424 1.639 9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.088 0.779 9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.849 2.123 8.748 1.00 0.00 H new ATOM 431 N HIS A 30 1.019 -0.898 4.262 1.00 0.00 N ATOM 432 CA HIS A 30 2.463 -0.958 4.464 1.00 0.00 C ATOM 433 C HIS A 30 3.181 -1.271 3.155 1.00 0.00 C ATOM 434 O HIS A 30 4.199 -0.657 2.831 1.00 0.00 O ATOM 435 CB HIS A 30 2.809 -2.013 5.515 1.00 0.00 C ATOM 436 CG HIS A 30 2.532 -1.573 6.920 1.00 0.00 C ATOM 437 ND1 HIS A 30 1.285 -1.658 7.503 1.00 0.00 N ATOM 438 CD2 HIS A 30 3.350 -1.043 7.859 1.00 0.00 C ATOM 439 CE1 HIS A 30 1.348 -1.198 8.739 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.590 -0.819 8.981 1.00 0.00 N ATOM 0 H HIS A 30 0.587 -1.794 4.036 1.00 0.00 H new ATOM 0 HA HIS A 30 2.797 0.018 4.817 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.241 -2.920 5.308 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.864 -2.271 5.425 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.404 -0.835 7.747 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.524 -1.141 9.434 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.929 -0.424 9.858 1.00 0.00 H new ATOM 448 N CYS A 31 2.647 -2.230 2.407 1.00 0.00 N ATOM 449 CA CYS A 31 3.237 -2.627 1.134 1.00 0.00 C ATOM 450 C CYS A 31 2.210 -2.543 0.009 1.00 0.00 C ATOM 451 O CYS A 31 2.508 -2.861 -1.143 1.00 0.00 O ATOM 452 CB CYS A 31 3.793 -4.049 1.227 1.00 0.00 C ATOM 453 SG CYS A 31 2.558 -5.301 1.703 1.00 0.00 S ATOM 0 H CYS A 31 1.805 -2.748 2.661 1.00 0.00 H new ATOM 0 HA CYS A 31 4.052 -1.939 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.221 -4.324 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.607 -4.063 1.952 1.00 0.00 H new ATOM 0 HG CYS A 31 3.123 -6.471 1.754 1.00 0.00 H new ATOM 458 N ASP A 32 1.000 -2.113 0.350 1.00 0.00 N ATOM 459 CA ASP A 32 -0.071 -1.985 -0.631 1.00 0.00 C ATOM 460 C ASP A 32 -0.454 -3.349 -1.197 1.00 0.00 C ATOM 461 O ASP A 32 -0.820 -3.466 -2.367 1.00 0.00 O ATOM 462 CB ASP A 32 0.354 -1.050 -1.763 1.00 0.00 C ATOM 463 CG ASP A 32 -0.025 0.393 -1.496 1.00 0.00 C ATOM 464 OD1 ASP A 32 -0.953 0.624 -0.692 1.00 0.00 O ATOM 465 OD2 ASP A 32 0.607 1.292 -2.088 1.00 0.00 O ATOM 0 H ASP A 32 0.736 -1.847 1.299 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.941 -1.562 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.433 -1.119 -1.902 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.109 -1.378 -2.694 1.00 0.00 H new ATOM 470 N SER A 33 -0.365 -4.378 -0.361 1.00 0.00 N ATOM 471 CA SER A 33 -0.697 -5.735 -0.780 1.00 0.00 C ATOM 472 C SER A 33 -2.200 -5.980 -0.684 1.00 0.00 C ATOM 473 O SER A 33 -2.970 -5.076 -0.358 1.00 0.00 O ATOM 474 CB SER A 33 0.053 -6.754 0.079 1.00 0.00 C ATOM 475 OG SER A 33 1.353 -6.993 -0.432 1.00 0.00 O ATOM 0 H SER A 33 -0.066 -4.298 0.611 1.00 0.00 H new ATOM 0 HA SER A 33 -0.393 -5.853 -1.820 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.123 -6.389 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.506 -7.689 0.111 1.00 0.00 H new ATOM 0 HG SER A 33 2.020 -6.729 0.235 1.00 0.00 H new ATOM 481 N LYS A 34 -2.612 -7.210 -0.971 1.00 0.00 N ATOM 482 CA LYS A 34 -4.022 -7.578 -0.917 1.00 0.00 C ATOM 483 C LYS A 34 -4.215 -8.880 -0.145 1.00 0.00 C ATOM 484 O LYS A 34 -3.606 -9.901 -0.467 1.00 0.00 O ATOM 485 CB LYS A 34 -4.587 -7.723 -2.331 1.00 0.00 C ATOM 486 CG LYS A 34 -5.041 -6.408 -2.942 1.00 0.00 C ATOM 487 CD LYS A 34 -5.946 -6.634 -4.142 1.00 0.00 C ATOM 488 CE LYS A 34 -6.379 -5.318 -4.769 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.227 -4.575 -5.352 1.00 0.00 N ATOM 0 H LYS A 34 -1.989 -7.970 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.559 -6.785 -0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.827 -8.169 -2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.430 -8.413 -2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.570 -5.820 -2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.170 -5.827 -3.246 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.424 -7.238 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.826 -7.199 -3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.117 -5.512 -5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.866 -4.699 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.580 -3.784 -5.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.628 -4.206 -4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.667 -5.216 -5.950 1.00 0.00 H new ATOM 503 N LEU A 35 -5.067 -8.837 0.873 1.00 0.00 N ATOM 504 CA LEU A 35 -5.343 -10.014 1.690 1.00 0.00 C ATOM 505 C LEU A 35 -6.835 -10.328 1.707 1.00 0.00 C ATOM 506 O LEU A 35 -7.662 -9.470 1.398 1.00 0.00 O ATOM 507 CB LEU A 35 -4.839 -9.797 3.118 1.00 0.00 C ATOM 508 CG LEU A 35 -3.332 -9.953 3.329 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.564 -9.036 2.390 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.964 -9.667 4.777 1.00 0.00 C ATOM 0 H LEU A 35 -5.579 -8.000 1.153 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.818 -10.862 1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.128 -8.795 3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.352 -10.500 3.774 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.057 -10.983 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.494 -9.161 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.804 -9.289 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.843 -8.000 2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.888 -9.783 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.253 -8.647 5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.487 -10.366 5.430 1.00 0.00 H new ATOM 522 N GLN A 36 -7.172 -11.560 2.074 1.00 0.00 N ATOM 523 CA GLN A 36 -8.565 -11.985 2.133 1.00 0.00 C ATOM 524 C GLN A 36 -9.291 -11.312 3.293 1.00 0.00 C ATOM 525 O GLN A 36 -10.338 -10.693 3.108 1.00 0.00 O ATOM 526 CB GLN A 36 -8.651 -13.506 2.276 1.00 0.00 C ATOM 527 CG GLN A 36 -8.447 -14.252 0.968 1.00 0.00 C ATOM 528 CD GLN A 36 -9.566 -14.006 -0.025 1.00 0.00 C ATOM 529 OE1 GLN A 36 -9.545 -13.027 -0.771 1.00 0.00 O ATOM 530 NE2 GLN A 36 -10.551 -14.896 -0.040 1.00 0.00 N ATOM 0 H GLN A 36 -6.499 -12.281 2.335 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.049 -11.687 1.203 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.902 -13.838 2.995 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.626 -13.770 2.687 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -7.499 -13.947 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.375 -15.321 1.171 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.528 -15.693 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.331 -14.783 -0.688 1.00 0.00 H new ATOM 539 N SER A 37 -8.727 -11.438 4.491 1.00 0.00 N ATOM 540 CA SER A 37 -9.323 -10.845 5.682 1.00 0.00 C ATOM 541 C SER A 37 -8.287 -10.702 6.793 1.00 0.00 C ATOM 542 O SER A 37 -7.149 -11.154 6.661 1.00 0.00 O ATOM 543 CB SER A 37 -10.496 -11.698 6.170 1.00 0.00 C ATOM 544 OG SER A 37 -11.342 -10.956 7.032 1.00 0.00 O ATOM 0 H SER A 37 -7.859 -11.945 4.662 1.00 0.00 H new ATOM 0 HA SER A 37 -9.689 -9.852 5.420 1.00 0.00 H new ATOM 0 HB2 SER A 37 -11.068 -12.058 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.118 -12.576 6.694 1.00 0.00 H new ATOM 0 HG SER A 37 -12.085 -11.522 7.329 1.00 0.00 H new ATOM 550 N THR A 38 -8.689 -10.068 7.891 1.00 0.00 N ATOM 551 CA THR A 38 -7.798 -9.863 9.025 1.00 0.00 C ATOM 552 C THR A 38 -6.944 -11.099 9.283 1.00 0.00 C ATOM 553 O THR A 38 -5.718 -11.014 9.352 1.00 0.00 O ATOM 554 CB THR A 38 -8.585 -9.521 10.304 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.520 -8.469 10.037 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.645 -9.099 11.422 1.00 0.00 C ATOM 0 H THR A 38 -9.627 -9.688 8.018 1.00 0.00 H new ATOM 0 HA THR A 38 -7.151 -9.024 8.771 1.00 0.00 H new ATOM 0 HB THR A 38 -9.124 -10.414 10.622 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.247 -7.986 9.229 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.224 -8.863 12.315 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.954 -9.912 11.643 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.082 -8.219 11.111 1.00 0.00 H new ATOM 564 N ALA A 39 -7.599 -12.246 9.425 1.00 0.00 N ATOM 565 CA ALA A 39 -6.898 -13.501 9.673 1.00 0.00 C ATOM 566 C ALA A 39 -5.575 -13.549 8.918 1.00 0.00 C ATOM 567 O ALA A 39 -4.574 -14.045 9.433 1.00 0.00 O ATOM 568 CB ALA A 39 -7.775 -14.681 9.282 1.00 0.00 C ATOM 0 H ALA A 39 -8.614 -12.333 9.373 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.680 -13.562 10.739 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.239 -15.611 9.472 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.692 -14.663 9.871 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.023 -14.615 8.223 1.00 0.00 H new ATOM 574 N GLU A 40 -5.578 -13.030 7.693 1.00 0.00 N ATOM 575 CA GLU A 40 -4.377 -13.017 6.867 1.00 0.00 C ATOM 576 C GLU A 40 -3.458 -11.863 7.261 1.00 0.00 C ATOM 577 O GLU A 40 -2.238 -12.017 7.315 1.00 0.00 O ATOM 578 CB GLU A 40 -4.750 -12.903 5.388 1.00 0.00 C ATOM 579 CG GLU A 40 -5.517 -14.103 4.860 1.00 0.00 C ATOM 580 CD GLU A 40 -4.850 -15.420 5.205 1.00 0.00 C ATOM 581 OE1 GLU A 40 -3.674 -15.606 4.830 1.00 0.00 O ATOM 582 OE2 GLU A 40 -5.506 -16.265 5.850 1.00 0.00 O ATOM 0 H GLU A 40 -6.398 -12.614 7.252 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.845 -13.955 7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.351 -12.005 5.242 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.840 -12.777 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.527 -14.093 5.270 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.612 -14.021 3.777 1.00 0.00 H new ATOM 589 N LEU A 41 -4.054 -10.708 7.535 1.00 0.00 N ATOM 590 CA LEU A 41 -3.291 -9.527 7.924 1.00 0.00 C ATOM 591 C LEU A 41 -2.491 -9.790 9.196 1.00 0.00 C ATOM 592 O LEU A 41 -1.295 -9.503 9.262 1.00 0.00 O ATOM 593 CB LEU A 41 -4.228 -8.336 8.135 1.00 0.00 C ATOM 594 CG LEU A 41 -3.615 -6.953 7.913 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.097 -6.820 6.489 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.634 -5.864 8.215 1.00 0.00 C ATOM 0 H LEU A 41 -5.063 -10.564 7.495 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.594 -9.295 7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.080 -8.446 7.464 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.616 -8.380 9.153 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.774 -6.836 8.596 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.664 -5.829 6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.335 -7.577 6.307 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.920 -6.958 5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.181 -4.886 8.052 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.495 -5.979 7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.957 -5.946 9.253 1.00 0.00 H new ATOM 608 N THR A 42 -3.159 -10.340 10.206 1.00 0.00 N ATOM 609 CA THR A 42 -2.511 -10.644 11.476 1.00 0.00 C ATOM 610 C THR A 42 -1.195 -11.383 11.259 1.00 0.00 C ATOM 611 O THR A 42 -0.242 -11.208 12.017 1.00 0.00 O ATOM 612 CB THR A 42 -3.421 -11.494 12.382 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.696 -10.859 12.530 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.787 -11.694 13.750 1.00 0.00 C ATOM 0 H THR A 42 -4.149 -10.584 10.169 1.00 0.00 H new ATOM 0 HA THR A 42 -2.313 -9.691 11.966 1.00 0.00 H new ATOM 0 HB THR A 42 -3.554 -12.469 11.914 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.269 -11.407 13.106 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.448 -12.297 14.373 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.830 -12.204 13.637 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.628 -10.725 14.223 1.00 0.00 H new ATOM 622 N SER A 43 -1.151 -12.209 10.218 1.00 0.00 N ATOM 623 CA SER A 43 0.048 -12.978 9.904 1.00 0.00 C ATOM 624 C SER A 43 0.956 -12.204 8.953 1.00 0.00 C ATOM 625 O SER A 43 2.181 -12.271 9.053 1.00 0.00 O ATOM 626 CB SER A 43 -0.332 -14.323 9.282 1.00 0.00 C ATOM 627 OG SER A 43 -0.549 -15.304 10.282 1.00 0.00 O ATOM 0 H SER A 43 -1.931 -12.363 9.579 1.00 0.00 H new ATOM 0 HA SER A 43 0.590 -13.155 10.833 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.233 -14.207 8.680 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.460 -14.653 8.610 1.00 0.00 H new ATOM 0 HG SER A 43 -0.792 -16.154 9.859 1.00 0.00 H new ATOM 633 N HIS A 44 0.345 -11.468 8.029 1.00 0.00 N ATOM 634 CA HIS A 44 1.097 -10.680 7.059 1.00 0.00 C ATOM 635 C HIS A 44 1.852 -9.547 7.749 1.00 0.00 C ATOM 636 O HIS A 44 3.080 -9.474 7.682 1.00 0.00 O ATOM 637 CB HIS A 44 0.158 -10.110 5.996 1.00 0.00 C ATOM 638 CG HIS A 44 0.859 -9.291 4.956 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.439 -9.839 3.831 1.00 0.00 N ATOM 640 CD2 HIS A 44 1.068 -7.956 4.873 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.977 -8.877 3.103 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.766 -7.724 3.713 1.00 0.00 N ATOM 0 H HIS A 44 -0.668 -11.401 7.932 1.00 0.00 H new ATOM 0 HA HIS A 44 1.822 -11.336 6.578 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.366 -10.931 5.508 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.598 -9.494 6.483 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.746 -7.212 5.586 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.501 -9.010 2.168 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.072 -6.811 3.377 1.00 0.00 H new ATOM 650 N LEU A 45 1.110 -8.665 8.410 1.00 0.00 N ATOM 651 CA LEU A 45 1.709 -7.535 9.111 1.00 0.00 C ATOM 652 C LEU A 45 2.980 -7.958 9.841 1.00 0.00 C ATOM 653 O LEU A 45 3.996 -7.267 9.789 1.00 0.00 O ATOM 654 CB LEU A 45 0.711 -6.939 10.105 1.00 0.00 C ATOM 655 CG LEU A 45 -0.200 -5.837 9.562 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.244 -5.449 10.598 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.619 -4.624 9.147 1.00 0.00 C ATOM 0 H LEU A 45 0.093 -8.711 8.475 1.00 0.00 H new ATOM 0 HA LEU A 45 1.972 -6.779 8.371 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.085 -7.745 10.488 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.268 -6.538 10.952 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.716 -6.220 8.682 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.883 -4.664 10.194 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.851 -6.319 10.846 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.747 -5.085 11.497 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.046 -3.850 8.763 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.163 -4.240 10.010 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.327 -4.912 8.370 1.00 0.00 H new ATOM 669 N ASN A 46 2.914 -9.099 10.519 1.00 0.00 N ATOM 670 CA ASN A 46 4.060 -9.616 11.258 1.00 0.00 C ATOM 671 C ASN A 46 5.339 -9.493 10.435 1.00 0.00 C ATOM 672 O ASN A 46 6.393 -9.128 10.957 1.00 0.00 O ATOM 673 CB ASN A 46 3.827 -11.078 11.645 1.00 0.00 C ATOM 674 CG ASN A 46 3.149 -11.218 12.994 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.691 -11.831 13.913 1.00 0.00 O ATOM 676 ND2 ASN A 46 1.956 -10.648 13.118 1.00 0.00 N ATOM 0 H ASN A 46 2.079 -9.683 10.572 1.00 0.00 H new ATOM 0 HA ASN A 46 4.174 -9.021 12.164 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.215 -11.560 10.882 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.782 -11.602 11.665 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.451 -10.709 14.002 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.545 -10.149 12.329 1.00 0.00 H new ATOM 683 N ILE A 47 5.238 -9.801 9.146 1.00 0.00 N ATOM 684 CA ILE A 47 6.385 -9.724 8.251 1.00 0.00 C ATOM 685 C ILE A 47 7.089 -8.376 8.373 1.00 0.00 C ATOM 686 O ILE A 47 8.316 -8.296 8.310 1.00 0.00 O ATOM 687 CB ILE A 47 5.970 -9.941 6.783 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.369 -11.337 6.602 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.164 -9.749 5.861 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.608 -11.504 5.306 1.00 0.00 C ATOM 0 H ILE A 47 4.374 -10.106 8.699 1.00 0.00 H new ATOM 0 HA ILE A 47 7.070 -10.518 8.548 1.00 0.00 H new ATOM 0 HB ILE A 47 5.212 -9.202 6.522 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.169 -12.076 6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.700 -11.547 7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.855 -9.906 4.828 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.552 -8.737 5.974 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.942 -10.467 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.210 -12.517 5.246 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.786 -10.789 5.272 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.278 -11.327 4.465 1.00 0.00 H new ATOM 702 N HIS A 48 6.303 -7.319 8.551 1.00 0.00 N ATOM 703 CA HIS A 48 6.851 -5.974 8.686 1.00 0.00 C ATOM 704 C HIS A 48 7.482 -5.779 10.061 1.00 0.00 C ATOM 705 O HIS A 48 8.668 -5.471 10.172 1.00 0.00 O ATOM 706 CB HIS A 48 5.757 -4.930 8.462 1.00 0.00 C ATOM 707 CG HIS A 48 5.230 -4.905 7.060 1.00 0.00 C ATOM 708 ND1 HIS A 48 6.038 -5.041 5.950 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.969 -4.761 6.590 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.296 -4.980 4.859 1.00 0.00 C ATOM 711 NE2 HIS A 48 4.037 -4.811 5.219 1.00 0.00 N ATOM 0 H HIS A 48 5.286 -7.368 8.605 1.00 0.00 H new ATOM 0 HA HIS A 48 7.625 -5.847 7.929 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.933 -5.127 9.148 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.150 -3.944 8.711 1.00 0.00 H new ATOM 0 HD1 HIS A 48 7.050 -5.169 5.969 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.076 -4.631 7.183 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.658 -5.056 3.844 1.00 0.00 H new