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 90:sc= -0.782 USER MOD Set 1.2: A 30 HIS : no HD1:sc=-0.00686 X(o=-4.3,f=-4.3) USER MOD Set 1.3: A 31 CYS SG : rot 180:sc= -1.3 USER MOD Set 1.4: A 44 HIS : no HD1:sc= 0.299 K(o=-4.3,f=-8.6) USER MOD Set 1.5: A 48 HIS : no HD1:sc= -2.49! C(o=-4.3!,f=-6.1!) USER MOD Set 2.1: A 26 TYR OH : rot 30:sc= 0.0103 USER MOD Set 2.2: A 38 THR OG1 : rot 12:sc= 1.48 USER MOD Single : A 27 GLN : amide:sc= 0.521 K(o=0.52,f=-0.25) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= -0.0903 (180deg=-0.542) USER MOD Single : A 33 SER OG : rot 180:sc= 0.104 USER MOD Single : A 34 LYS NZ :NH3+ -157:sc= -0.0374 (180deg=-0.307) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 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= -1.16 K(o=-1.2,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.197 -6.835 2.094 1.00 0.00 N ATOM 362 CA TYR A 26 -7.494 -5.858 2.916 1.00 0.00 C ATOM 363 C TYR A 26 -6.266 -5.318 2.190 1.00 0.00 C ATOM 364 O TYR A 26 -5.307 -6.049 1.944 1.00 0.00 O ATOM 365 CB TYR A 26 -7.079 -6.484 4.248 1.00 0.00 C ATOM 366 CG TYR A 26 -8.236 -6.715 5.195 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.386 -7.369 4.771 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.178 -6.279 6.513 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.445 -7.582 5.632 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.232 -6.489 7.381 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.363 -7.140 6.936 1.00 0.00 C ATOM 372 OH TYR A 26 -11.415 -7.350 7.797 1.00 0.00 O ATOM 0 HA TYR A 26 -8.174 -5.028 3.109 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.584 -7.435 4.054 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.348 -5.837 4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.453 -7.717 3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.294 -5.767 6.865 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.332 -8.092 5.286 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.170 -6.145 8.403 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.888 -8.170 7.542 1.00 0.00 H new ATOM 382 N GLN A 27 -6.303 -4.034 1.852 1.00 0.00 N ATOM 383 CA GLN A 27 -5.193 -3.395 1.154 1.00 0.00 C ATOM 384 C GLN A 27 -4.099 -2.984 2.134 1.00 0.00 C ATOM 385 O GLN A 27 -4.239 -2.000 2.860 1.00 0.00 O ATOM 386 CB GLN A 27 -5.686 -2.172 0.379 1.00 0.00 C ATOM 387 CG GLN A 27 -6.103 -2.485 -1.049 1.00 0.00 C ATOM 388 CD GLN A 27 -4.976 -2.286 -2.044 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.056 -1.433 -2.928 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.918 -3.075 -1.904 1.00 0.00 N ATOM 0 H GLN A 27 -7.089 -3.415 2.050 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.775 -4.116 0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.532 -1.734 0.908 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.897 -1.420 0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.453 -3.516 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.943 -1.848 -1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.894 -3.769 -1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.128 -2.988 -2.544 1.00 0.00 H new ATOM 399 N CYS A 28 -3.009 -3.744 2.148 1.00 0.00 N ATOM 400 CA CYS A 28 -1.890 -3.460 3.039 1.00 0.00 C ATOM 401 C CYS A 28 -1.260 -2.110 2.707 1.00 0.00 C ATOM 402 O CYS A 28 -0.892 -1.849 1.562 1.00 0.00 O ATOM 403 CB CYS A 28 -0.837 -4.565 2.938 1.00 0.00 C ATOM 404 SG CYS A 28 0.307 -4.634 4.354 1.00 0.00 S ATOM 0 H CYS A 28 -2.877 -4.561 1.552 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.271 -3.423 4.060 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.342 -5.526 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.260 -4.420 2.025 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.179 -5.423 5.266 1.00 0.00 H new ATOM 409 N LYS A 29 -1.137 -1.256 3.718 1.00 0.00 N ATOM 410 CA LYS A 29 -0.550 0.066 3.536 1.00 0.00 C ATOM 411 C LYS A 29 0.963 0.020 3.721 1.00 0.00 C ATOM 412 O LYS A 29 1.602 1.047 3.952 1.00 0.00 O ATOM 413 CB LYS A 29 -1.165 1.059 4.524 1.00 0.00 C ATOM 414 CG LYS A 29 -0.912 0.706 5.980 1.00 0.00 C ATOM 415 CD LYS A 29 0.467 1.159 6.431 1.00 0.00 C ATOM 416 CE LYS A 29 0.522 1.360 7.938 1.00 0.00 C ATOM 417 NZ LYS A 29 -0.350 2.484 8.379 1.00 0.00 N ATOM 0 H LYS A 29 -1.436 -1.456 4.672 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.764 0.394 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.763 2.052 4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.240 1.110 4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.672 1.173 6.606 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.005 -0.372 6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.210 0.418 6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.728 2.091 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.213 0.442 8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.550 1.557 8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.006 2.868 9.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.344 3.232 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.322 2.138 8.511 1.00 0.00 H new ATOM 431 N HIS A 30 1.531 -1.178 3.617 1.00 0.00 N ATOM 432 CA HIS A 30 2.970 -1.357 3.771 1.00 0.00 C ATOM 433 C HIS A 30 3.610 -1.774 2.450 1.00 0.00 C ATOM 434 O HIS A 30 4.717 -1.345 2.121 1.00 0.00 O ATOM 435 CB HIS A 30 3.263 -2.404 4.846 1.00 0.00 C ATOM 436 CG HIS A 30 3.402 -1.828 6.221 1.00 0.00 C ATOM 437 ND1 HIS A 30 2.492 -2.061 7.230 1.00 0.00 N ATOM 438 CD2 HIS A 30 4.353 -1.025 6.753 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.876 -1.425 8.323 1.00 0.00 C ATOM 440 NE2 HIS A 30 4.003 -0.789 8.060 1.00 0.00 N ATOM 0 H HIS A 30 1.017 -2.038 3.427 1.00 0.00 H new ATOM 0 HA HIS A 30 3.399 -0.403 4.077 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.462 -3.143 4.850 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.181 -2.931 4.587 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.225 -0.641 6.244 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.357 -1.425 9.270 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.528 -0.216 8.720 1.00 0.00 H new ATOM 448 N CYS A 31 2.907 -2.614 1.697 1.00 0.00 N ATOM 449 CA CYS A 31 3.406 -3.091 0.413 1.00 0.00 C ATOM 450 C CYS A 31 2.327 -2.989 -0.661 1.00 0.00 C ATOM 451 O CYS A 31 2.555 -3.338 -1.820 1.00 0.00 O ATOM 452 CB CYS A 31 3.886 -4.538 0.534 1.00 0.00 C ATOM 453 SG CYS A 31 2.658 -5.671 1.260 1.00 0.00 S ATOM 0 H CYS A 31 1.990 -2.978 1.954 1.00 0.00 H new ATOM 0 HA CYS A 31 4.246 -2.461 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.160 -4.903 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.790 -4.560 1.143 1.00 0.00 H new ATOM 0 HG CYS A 31 3.156 -6.870 1.319 1.00 0.00 H new ATOM 458 N ASP A 32 1.152 -2.510 -0.268 1.00 0.00 N ATOM 459 CA ASP A 32 0.037 -2.362 -1.197 1.00 0.00 C ATOM 460 C ASP A 32 -0.421 -3.720 -1.718 1.00 0.00 C ATOM 461 O ASP A 32 -0.688 -3.882 -2.908 1.00 0.00 O ATOM 462 CB ASP A 32 0.437 -1.461 -2.367 1.00 0.00 C ATOM 463 CG ASP A 32 0.127 -0.001 -2.106 1.00 0.00 C ATOM 464 OD1 ASP A 32 0.971 0.684 -1.490 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.960 0.458 -2.516 1.00 0.00 O ATOM 0 H ASP A 32 0.947 -2.218 0.687 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.792 -1.901 -0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.504 -1.574 -2.560 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.086 -1.785 -3.267 1.00 0.00 H new ATOM 470 N SER A 33 -0.508 -4.695 -0.818 1.00 0.00 N ATOM 471 CA SER A 33 -0.929 -6.041 -1.187 1.00 0.00 C ATOM 472 C SER A 33 -2.431 -6.216 -0.983 1.00 0.00 C ATOM 473 O SER A 33 -3.139 -5.266 -0.648 1.00 0.00 O ATOM 474 CB SER A 33 -0.167 -7.081 -0.364 1.00 0.00 C ATOM 475 OG SER A 33 -0.200 -8.352 -0.990 1.00 0.00 O ATOM 0 H SER A 33 -0.292 -4.577 0.172 1.00 0.00 H new ATOM 0 HA SER A 33 -0.704 -6.188 -2.243 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.867 -6.762 -0.237 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.603 -7.152 0.632 1.00 0.00 H new ATOM 0 HG SER A 33 0.296 -8.998 -0.445 1.00 0.00 H new ATOM 481 N LYS A 34 -2.911 -7.438 -1.187 1.00 0.00 N ATOM 482 CA LYS A 34 -4.328 -7.741 -1.024 1.00 0.00 C ATOM 483 C LYS A 34 -4.522 -9.031 -0.234 1.00 0.00 C ATOM 484 O LYS A 34 -3.994 -10.082 -0.603 1.00 0.00 O ATOM 485 CB LYS A 34 -5.005 -7.861 -2.391 1.00 0.00 C ATOM 486 CG LYS A 34 -5.494 -6.534 -2.946 1.00 0.00 C ATOM 487 CD LYS A 34 -6.596 -6.732 -3.974 1.00 0.00 C ATOM 488 CE LYS A 34 -6.028 -6.878 -5.378 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.444 -5.602 -5.875 1.00 0.00 N ATOM 0 H LYS A 34 -2.339 -8.235 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.787 -6.923 -0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.303 -8.304 -3.097 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.850 -8.545 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.863 -5.911 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.661 -6.000 -3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.176 -7.619 -3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.280 -5.884 -3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.262 -7.654 -5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.816 -7.205 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.427 -5.610 -6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.023 -4.803 -5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.474 -5.500 -5.513 1.00 0.00 H new ATOM 503 N LEU A 35 -5.281 -8.946 0.852 1.00 0.00 N ATOM 504 CA LEU A 35 -5.546 -10.108 1.694 1.00 0.00 C ATOM 505 C LEU A 35 -7.044 -10.378 1.794 1.00 0.00 C ATOM 506 O LEU A 35 -7.861 -9.498 1.527 1.00 0.00 O ATOM 507 CB LEU A 35 -4.960 -9.895 3.090 1.00 0.00 C ATOM 508 CG LEU A 35 -3.459 -10.151 3.234 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.679 -9.347 2.206 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.993 -9.814 4.643 1.00 0.00 C ATOM 0 H LEU A 35 -5.724 -8.085 1.171 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.070 -10.974 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.164 -8.869 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.488 -10.546 3.787 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.272 -11.210 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.613 -9.542 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.992 -9.637 1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.872 -8.284 2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.923 -10.002 4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.194 -8.763 4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.528 -10.435 5.361 1.00 0.00 H new ATOM 522 N GLN A 36 -7.395 -11.599 2.183 1.00 0.00 N ATOM 523 CA GLN A 36 -8.795 -11.983 2.321 1.00 0.00 C ATOM 524 C GLN A 36 -9.456 -11.230 3.470 1.00 0.00 C ATOM 525 O GLN A 36 -10.372 -10.435 3.259 1.00 0.00 O ATOM 526 CB GLN A 36 -8.912 -13.491 2.549 1.00 0.00 C ATOM 527 CG GLN A 36 -8.950 -14.301 1.263 1.00 0.00 C ATOM 528 CD GLN A 36 -10.326 -14.322 0.628 1.00 0.00 C ATOM 529 OE1 GLN A 36 -11.269 -14.890 1.179 1.00 0.00 O ATOM 530 NE2 GLN A 36 -10.449 -13.700 -0.539 1.00 0.00 N ATOM 0 H GLN A 36 -6.730 -12.339 2.408 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.310 -11.721 1.397 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -8.069 -13.825 3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.816 -13.694 3.123 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.233 -13.885 0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.635 -15.323 1.472 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -9.641 -13.242 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.352 -13.680 -1.014 1.00 0.00 H new ATOM 539 N SER A 37 -8.986 -11.486 4.687 1.00 0.00 N ATOM 540 CA SER A 37 -9.534 -10.835 5.871 1.00 0.00 C ATOM 541 C SER A 37 -8.429 -10.503 6.869 1.00 0.00 C ATOM 542 O SER A 37 -7.260 -10.820 6.648 1.00 0.00 O ATOM 543 CB SER A 37 -10.583 -11.731 6.532 1.00 0.00 C ATOM 544 OG SER A 37 -10.112 -13.062 6.654 1.00 0.00 O ATOM 0 H SER A 37 -8.227 -12.140 4.879 1.00 0.00 H new ATOM 0 HA SER A 37 -10.007 -9.905 5.558 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.832 -11.338 7.518 1.00 0.00 H new ATOM 0 HB3 SER A 37 -11.500 -11.719 5.943 1.00 0.00 H new ATOM 0 HG SER A 37 -10.800 -13.615 7.081 1.00 0.00 H new ATOM 550 N THR A 38 -8.809 -9.863 7.971 1.00 0.00 N ATOM 551 CA THR A 38 -7.852 -9.486 9.004 1.00 0.00 C ATOM 552 C THR A 38 -6.983 -10.672 9.406 1.00 0.00 C ATOM 553 O THR A 38 -5.760 -10.557 9.488 1.00 0.00 O ATOM 554 CB THR A 38 -8.563 -8.937 10.255 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.387 -7.821 9.901 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.552 -8.513 11.310 1.00 0.00 C ATOM 0 H THR A 38 -9.773 -9.595 8.171 1.00 0.00 H new ATOM 0 HA THR A 38 -7.222 -8.704 8.581 1.00 0.00 H new ATOM 0 HB THR A 38 -9.185 -9.730 10.669 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.469 -7.771 8.926 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.078 -8.129 12.184 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.946 -9.372 11.599 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.907 -7.734 10.903 1.00 0.00 H new ATOM 564 N ALA A 39 -7.621 -11.810 9.656 1.00 0.00 N ATOM 565 CA ALA A 39 -6.905 -13.018 10.047 1.00 0.00 C ATOM 566 C ALA A 39 -5.626 -13.186 9.233 1.00 0.00 C ATOM 567 O ALA A 39 -4.593 -13.595 9.762 1.00 0.00 O ATOM 568 CB ALA A 39 -7.800 -14.238 9.885 1.00 0.00 C ATOM 0 H ALA A 39 -8.633 -11.921 9.595 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.627 -12.922 11.096 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.252 -15.133 10.181 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.683 -14.128 10.515 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.107 -14.328 8.843 1.00 0.00 H new ATOM 574 N GLU A 40 -5.704 -12.868 7.945 1.00 0.00 N ATOM 575 CA GLU A 40 -4.552 -12.986 7.059 1.00 0.00 C ATOM 576 C GLU A 40 -3.571 -11.840 7.287 1.00 0.00 C ATOM 577 O GLU A 40 -2.355 -12.027 7.225 1.00 0.00 O ATOM 578 CB GLU A 40 -5.004 -13.001 5.597 1.00 0.00 C ATOM 579 CG GLU A 40 -5.587 -14.333 5.154 1.00 0.00 C ATOM 580 CD GLU A 40 -4.723 -15.511 5.560 1.00 0.00 C ATOM 581 OE1 GLU A 40 -4.908 -16.021 6.685 1.00 0.00 O ATOM 582 OE2 GLU A 40 -3.863 -15.923 4.754 1.00 0.00 O ATOM 0 H GLU A 40 -6.552 -12.527 7.492 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.047 -13.925 7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.750 -12.220 5.448 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.154 -12.756 4.960 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.582 -14.451 5.584 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.706 -14.331 4.071 1.00 0.00 H new ATOM 589 N LEU A 41 -4.107 -10.654 7.551 1.00 0.00 N ATOM 590 CA LEU A 41 -3.280 -9.476 7.788 1.00 0.00 C ATOM 591 C LEU A 41 -2.480 -9.623 9.079 1.00 0.00 C ATOM 592 O LEU A 41 -1.343 -9.161 9.175 1.00 0.00 O ATOM 593 CB LEU A 41 -4.152 -8.221 7.855 1.00 0.00 C ATOM 594 CG LEU A 41 -3.436 -6.893 7.605 1.00 0.00 C ATOM 595 CD1 LEU A 41 -2.947 -6.812 6.167 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.357 -5.723 7.923 1.00 0.00 C ATOM 0 H LEU A 41 -5.111 -10.482 7.606 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.580 -9.381 6.958 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.955 -8.321 7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.619 -8.179 8.839 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.570 -6.839 8.265 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.440 -5.860 6.008 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.253 -7.630 5.972 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.797 -6.888 5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.831 -4.786 7.740 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.242 -5.773 7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.658 -5.771 8.969 1.00 0.00 H new ATOM 608 N THR A 42 -3.083 -10.271 10.072 1.00 0.00 N ATOM 609 CA THR A 42 -2.428 -10.480 11.357 1.00 0.00 C ATOM 610 C THR A 42 -1.117 -11.239 11.188 1.00 0.00 C ATOM 611 O THR A 42 -0.182 -11.064 11.970 1.00 0.00 O ATOM 612 CB THR A 42 -3.335 -11.255 12.330 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.624 -10.634 12.398 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.718 -11.308 13.720 1.00 0.00 C ATOM 0 H THR A 42 -4.024 -10.660 10.010 1.00 0.00 H new ATOM 0 HA THR A 42 -2.223 -9.493 11.772 1.00 0.00 H new ATOM 0 HB THR A 42 -3.442 -12.274 11.958 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.196 -11.134 13.018 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.377 -11.861 14.390 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.750 -11.807 13.670 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.584 -10.294 14.098 1.00 0.00 H new ATOM 622 N SER A 43 -1.054 -12.083 10.163 1.00 0.00 N ATOM 623 CA SER A 43 0.142 -12.872 9.894 1.00 0.00 C ATOM 624 C SER A 43 1.043 -12.166 8.885 1.00 0.00 C ATOM 625 O SER A 43 2.266 -12.154 9.029 1.00 0.00 O ATOM 626 CB SER A 43 -0.242 -14.257 9.371 1.00 0.00 C ATOM 627 OG SER A 43 -0.589 -15.126 10.435 1.00 0.00 O ATOM 0 H SER A 43 -1.818 -12.238 9.505 1.00 0.00 H new ATOM 0 HA SER A 43 0.691 -12.984 10.829 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.081 -14.169 8.681 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.590 -14.680 8.808 1.00 0.00 H new ATOM 0 HG SER A 43 -0.832 -16.004 10.074 1.00 0.00 H new ATOM 633 N HIS A 44 0.429 -11.579 7.863 1.00 0.00 N ATOM 634 CA HIS A 44 1.174 -10.870 6.829 1.00 0.00 C ATOM 635 C HIS A 44 1.926 -9.681 7.419 1.00 0.00 C ATOM 636 O HIS A 44 3.097 -9.457 7.107 1.00 0.00 O ATOM 637 CB HIS A 44 0.228 -10.392 5.726 1.00 0.00 C ATOM 638 CG HIS A 44 0.846 -9.390 4.800 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.704 -9.737 3.778 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.724 -8.043 4.745 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.084 -8.647 3.136 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.503 -7.605 3.703 1.00 0.00 N ATOM 0 H HIS A 44 -0.582 -11.580 7.729 1.00 0.00 H new ATOM 0 HA HIS A 44 1.900 -11.561 6.401 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.106 -11.253 5.146 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.658 -9.953 6.184 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.125 -7.427 5.399 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.756 -8.613 2.291 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.615 -6.633 3.414 1.00 0.00 H new ATOM 650 N LEU A 45 1.248 -8.923 8.273 1.00 0.00 N ATOM 651 CA LEU A 45 1.852 -7.756 8.907 1.00 0.00 C ATOM 652 C LEU A 45 3.120 -8.142 9.662 1.00 0.00 C ATOM 653 O LEU A 45 4.144 -7.467 9.561 1.00 0.00 O ATOM 654 CB LEU A 45 0.856 -7.099 9.864 1.00 0.00 C ATOM 655 CG LEU A 45 -0.038 -6.014 9.262 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.128 -5.615 10.244 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.791 -4.802 8.860 1.00 0.00 C ATOM 0 H LEU A 45 0.280 -9.095 8.543 1.00 0.00 H new ATOM 0 HA LEU A 45 2.119 -7.045 8.125 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.217 -7.877 10.282 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.413 -6.664 10.694 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.513 -6.417 8.368 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.754 -4.842 9.798 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.740 -6.485 10.482 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.673 -5.231 11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.138 -4.040 8.434 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.295 -4.398 9.738 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.534 -5.099 8.120 1.00 0.00 H new ATOM 669 N ASN A 46 3.045 -9.235 10.415 1.00 0.00 N ATOM 670 CA ASN A 46 4.188 -9.712 11.185 1.00 0.00 C ATOM 671 C ASN A 46 5.470 -9.636 10.360 1.00 0.00 C ATOM 672 O ASN A 46 6.512 -9.206 10.854 1.00 0.00 O ATOM 673 CB ASN A 46 3.952 -11.150 11.650 1.00 0.00 C ATOM 674 CG ASN A 46 3.263 -11.216 12.999 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.744 -11.873 13.923 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.129 -10.534 13.118 1.00 0.00 N ATOM 0 H ASN A 46 2.205 -9.807 10.508 1.00 0.00 H new ATOM 0 HA ASN A 46 4.300 -9.069 12.058 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.347 -11.673 10.910 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.907 -11.672 11.707 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.620 -10.541 14.002 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.768 -10.003 12.326 1.00 0.00 H new ATOM 683 N ILE A 47 5.383 -10.056 9.103 1.00 0.00 N ATOM 684 CA ILE A 47 6.534 -10.034 8.210 1.00 0.00 C ATOM 685 C ILE A 47 7.245 -8.686 8.262 1.00 0.00 C ATOM 686 O ILE A 47 8.474 -8.618 8.221 1.00 0.00 O ATOM 687 CB ILE A 47 6.124 -10.329 6.755 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.464 -11.706 6.657 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.335 -10.250 5.837 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.682 -11.912 5.378 1.00 0.00 C ATOM 0 H ILE A 47 4.527 -10.416 8.680 1.00 0.00 H new ATOM 0 HA ILE A 47 7.214 -10.814 8.553 1.00 0.00 H new ATOM 0 HB ILE A 47 5.402 -9.577 6.437 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.233 -12.475 6.731 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.796 -11.841 7.508 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.029 -10.461 4.812 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.766 -9.250 5.889 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.079 -10.982 6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.242 -12.909 5.377 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.890 -11.166 5.312 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.350 -11.809 4.523 1.00 0.00 H new ATOM 702 N HIS A 48 6.464 -7.615 8.355 1.00 0.00 N ATOM 703 CA HIS A 48 7.019 -6.267 8.417 1.00 0.00 C ATOM 704 C HIS A 48 7.678 -6.012 9.769 1.00 0.00 C ATOM 705 O HIS A 48 8.875 -5.742 9.846 1.00 0.00 O ATOM 706 CB HIS A 48 5.925 -5.230 8.165 1.00 0.00 C ATOM 707 CG HIS A 48 5.404 -5.238 6.761 1.00 0.00 C ATOM 708 ND1 HIS A 48 6.218 -5.379 5.657 1.00 0.00 N ATOM 709 CD2 HIS A 48 4.142 -5.122 6.284 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.480 -5.349 4.561 1.00 0.00 C ATOM 711 NE2 HIS A 48 4.216 -5.194 4.914 1.00 0.00 N ATOM 0 H HIS A 48 5.445 -7.654 8.389 1.00 0.00 H new ATOM 0 HA HIS A 48 7.779 -6.178 7.641 1.00 0.00 H new ATOM 0 HB2 HIS A 48 5.098 -5.412 8.852 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.316 -4.239 8.393 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.244 -4.996 6.871 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.847 -5.436 3.549 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.424 -5.137 4.274 1.00 0.00 H new