USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 224 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 Single : A 32 THR OG1 : rot -54:sc= -0.792 USER MOD Single : A 38 SER OG : rot -79:sc= 0.804 USER MOD Single : A 39 HIS : no HD1:sc= -0.0324 X(o=-0.032,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.014 7.054 0.254 1.00 0.00 N ATOM 361 CA LEU A 24 -5.211 6.227 0.128 1.00 0.00 C ATOM 362 C LEU A 24 -5.035 5.196 -0.980 1.00 0.00 C ATOM 363 O LEU A 24 -5.439 4.040 -0.836 1.00 0.00 O ATOM 364 CB LEU A 24 -6.424 7.108 -0.170 1.00 0.00 C ATOM 365 CG LEU A 24 -7.293 7.223 1.084 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.309 8.352 0.900 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.037 5.903 1.314 1.00 0.00 C ATOM 0 HA LEU A 24 -5.371 5.702 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.098 8.097 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.004 6.682 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.660 7.439 1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.928 8.434 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.782 9.292 0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.941 8.136 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.656 5.985 2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.669 5.687 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.315 5.097 1.445 1.00 0.00 H new ATOM 379 N VAL A 25 -4.433 5.619 -2.085 1.00 0.00 N ATOM 380 CA VAL A 25 -4.207 4.723 -3.214 1.00 0.00 C ATOM 381 C VAL A 25 -3.196 3.642 -2.842 1.00 0.00 C ATOM 382 O VAL A 25 -3.325 2.492 -3.262 1.00 0.00 O ATOM 383 CB VAL A 25 -3.689 5.518 -4.415 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.421 4.564 -5.580 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.741 6.548 -4.832 1.00 0.00 C ATOM 0 H VAL A 25 -4.094 6.571 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.153 4.248 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.765 6.029 -4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.052 5.129 -6.436 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.675 3.827 -5.283 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.345 4.054 -5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.375 7.116 -5.687 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.664 6.036 -5.105 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.935 7.227 -4.002 1.00 0.00 H new ATOM 395 N VAL A 26 -2.194 4.021 -2.054 1.00 0.00 N ATOM 396 CA VAL A 26 -1.167 3.075 -1.632 1.00 0.00 C ATOM 397 C VAL A 26 -1.768 1.997 -0.736 1.00 0.00 C ATOM 398 O VAL A 26 -1.430 0.819 -0.853 1.00 0.00 O ATOM 399 CB VAL A 26 -0.060 3.810 -0.876 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.786 2.800 -0.098 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.829 4.556 -1.873 1.00 0.00 C ATOM 0 H VAL A 26 -2.072 4.969 -1.697 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.748 2.602 -2.520 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.506 4.522 -0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.575 3.325 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.154 2.267 0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.232 2.088 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.619 5.080 -1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.274 3.844 -2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.228 5.276 -2.428 1.00 0.00 H new ATOM 411 N ILE A 27 -2.659 2.408 0.161 1.00 0.00 N ATOM 412 CA ILE A 27 -3.300 1.468 1.074 1.00 0.00 C ATOM 413 C ILE A 27 -4.129 0.449 0.301 1.00 0.00 C ATOM 414 O ILE A 27 -4.083 -0.749 0.584 1.00 0.00 O ATOM 415 CB ILE A 27 -4.197 2.223 2.056 1.00 0.00 C ATOM 416 CG1 ILE A 27 -3.330 3.067 2.993 1.00 0.00 C ATOM 417 CG2 ILE A 27 -5.006 1.221 2.881 1.00 0.00 C ATOM 418 CD1 ILE A 27 -4.209 4.087 3.721 1.00 0.00 C ATOM 0 H ILE A 27 -2.952 3.378 0.275 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.523 0.940 1.626 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.875 2.872 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.825 2.425 3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.554 3.580 2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.646 1.758 3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.623 0.617 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.327 0.573 3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.592 4.688 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.693 4.736 2.992 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.968 3.564 4.302 1.00 0.00 H new ATOM 430 N LEU A 28 -4.890 0.931 -0.675 1.00 0.00 N ATOM 431 CA LEU A 28 -5.729 0.052 -1.480 1.00 0.00 C ATOM 432 C LEU A 28 -4.885 -1.030 -2.145 1.00 0.00 C ATOM 433 O LEU A 28 -5.215 -2.215 -2.085 1.00 0.00 O ATOM 434 CB LEU A 28 -6.459 0.864 -2.551 1.00 0.00 C ATOM 435 CG LEU A 28 -7.851 0.272 -2.786 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.584 1.093 -3.847 1.00 0.00 C ATOM 437 CD2 LEU A 28 -7.713 -1.175 -3.267 1.00 0.00 C ATOM 0 H LEU A 28 -4.943 1.918 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.459 -0.424 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.544 1.905 -2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.888 0.856 -3.480 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.417 0.295 -1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.575 0.671 -4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.681 2.124 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.019 1.071 -4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.703 -1.599 -3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.146 -1.196 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.191 -1.762 -2.511 1.00 0.00 H new ATOM 449 N VAL A 29 -3.795 -0.614 -2.782 1.00 0.00 N ATOM 450 CA VAL A 29 -2.912 -1.556 -3.456 1.00 0.00 C ATOM 451 C VAL A 29 -2.413 -2.609 -2.475 1.00 0.00 C ATOM 452 O VAL A 29 -2.362 -3.795 -2.795 1.00 0.00 O ATOM 453 CB VAL A 29 -1.721 -0.814 -4.066 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.857 -1.796 -4.860 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.231 0.285 -5.002 1.00 0.00 C ATOM 0 H VAL A 29 -3.504 0.362 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.472 -2.050 -4.250 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.125 -0.369 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.009 -1.266 -5.294 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.494 -2.580 -4.196 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.452 -2.242 -5.657 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.383 0.814 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.827 -0.162 -5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.846 0.986 -4.438 1.00 0.00 H new ATOM 465 N LEU A 30 -2.049 -2.170 -1.276 1.00 0.00 N ATOM 466 CA LEU A 30 -1.557 -3.088 -0.258 1.00 0.00 C ATOM 467 C LEU A 30 -2.606 -4.142 0.066 1.00 0.00 C ATOM 468 O LEU A 30 -2.295 -5.329 0.177 1.00 0.00 O ATOM 469 CB LEU A 30 -1.195 -2.310 1.012 1.00 0.00 C ATOM 470 CG LEU A 30 0.328 -2.257 1.173 1.00 0.00 C ATOM 471 CD1 LEU A 30 0.876 -3.672 1.389 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.951 -1.652 -0.090 1.00 0.00 C ATOM 0 H LEU A 30 -2.085 -1.192 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.668 -3.588 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.599 -1.299 0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.645 -2.787 1.882 1.00 0.00 H new ATOM 0 HG LEU A 30 0.580 -1.640 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.959 -3.629 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.433 -4.100 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.626 -4.294 0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.035 -1.613 0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.697 -2.269 -0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.565 -0.644 -0.239 1.00 0.00 H new ATOM 484 N LEU A 31 -3.850 -3.705 0.209 1.00 0.00 N ATOM 485 CA LEU A 31 -4.941 -4.623 0.512 1.00 0.00 C ATOM 486 C LEU A 31 -5.115 -5.628 -0.622 1.00 0.00 C ATOM 487 O LEU A 31 -5.272 -6.826 -0.386 1.00 0.00 O ATOM 488 CB LEU A 31 -6.241 -3.842 0.710 1.00 0.00 C ATOM 489 CG LEU A 31 -7.269 -4.730 1.411 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.143 -4.562 2.927 1.00 0.00 C ATOM 491 CD2 LEU A 31 -8.677 -4.324 0.970 1.00 0.00 C ATOM 0 H LEU A 31 -4.128 -2.728 0.121 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.700 -5.160 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.053 -2.947 1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.628 -3.510 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.089 -5.772 1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.877 -5.196 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.140 -4.850 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.322 -3.520 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.411 -4.956 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.855 -3.282 1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.769 -4.444 -0.109 1.00 0.00 H new ATOM 503 N THR A 32 -5.085 -5.134 -1.854 1.00 0.00 N ATOM 504 CA THR A 32 -5.237 -6.001 -3.016 1.00 0.00 C ATOM 505 C THR A 32 -4.154 -7.077 -3.029 1.00 0.00 C ATOM 506 O THR A 32 -4.437 -8.255 -3.245 1.00 0.00 O ATOM 507 CB THR A 32 -5.143 -5.178 -4.298 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.991 -3.805 -3.968 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.417 -5.364 -5.127 1.00 0.00 C ATOM 0 H THR A 32 -4.958 -4.146 -2.073 1.00 0.00 H new ATOM 0 HA THR A 32 -6.214 -6.480 -2.959 1.00 0.00 H new ATOM 0 HB THR A 32 -4.283 -5.513 -4.878 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.715 -3.531 -3.367 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.346 -4.775 -6.041 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.534 -6.417 -5.382 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.279 -5.033 -4.548 1.00 0.00 H new ATOM 517 N VAL A 33 -2.912 -6.663 -2.796 1.00 0.00 N ATOM 518 CA VAL A 33 -1.794 -7.601 -2.783 1.00 0.00 C ATOM 519 C VAL A 33 -2.051 -8.723 -1.783 1.00 0.00 C ATOM 520 O VAL A 33 -1.792 -9.893 -2.068 1.00 0.00 O ATOM 521 CB VAL A 33 -0.503 -6.869 -2.418 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.611 -7.888 -2.169 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.095 -5.948 -3.570 1.00 0.00 C ATOM 0 H VAL A 33 -2.655 -5.693 -2.615 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.693 -8.034 -3.778 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.666 -6.278 -1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.531 -7.365 -1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.324 -8.547 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.772 -8.479 -3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.826 -5.426 -3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.066 -6.541 -4.470 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.886 -5.220 -3.752 1.00 0.00 H new ATOM 533 N LEU A 34 -2.559 -8.360 -0.612 1.00 0.00 N ATOM 534 CA LEU A 34 -2.848 -9.345 0.424 1.00 0.00 C ATOM 535 C LEU A 34 -3.939 -10.303 -0.041 1.00 0.00 C ATOM 536 O LEU A 34 -3.874 -11.506 0.220 1.00 0.00 O ATOM 537 CB LEU A 34 -3.301 -8.641 1.704 1.00 0.00 C ATOM 538 CG LEU A 34 -2.312 -8.947 2.833 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.934 -8.379 2.480 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.809 -8.306 4.130 1.00 0.00 C ATOM 0 H LEU A 34 -2.778 -7.397 -0.356 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.939 -9.912 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.359 -7.565 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.301 -8.975 1.981 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.235 -10.026 2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.233 -8.598 3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.579 -8.834 1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.008 -7.300 2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.107 -8.522 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.886 -7.227 3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.788 -8.711 4.384 1.00 0.00 H new ATOM 552 N ALA A 35 -4.937 -9.766 -0.733 1.00 0.00 N ATOM 553 CA ALA A 35 -6.038 -10.588 -1.226 1.00 0.00 C ATOM 554 C ALA A 35 -5.538 -11.586 -2.264 1.00 0.00 C ATOM 555 O ALA A 35 -5.955 -12.745 -2.279 1.00 0.00 O ATOM 556 CB ALA A 35 -7.115 -9.700 -1.844 1.00 0.00 C ATOM 0 H ALA A 35 -5.008 -8.775 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.461 -11.138 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.933 -10.321 -2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.493 -9.009 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.689 -9.136 -2.674 1.00 0.00 H new ATOM 562 N LEU A 36 -4.646 -11.128 -3.135 1.00 0.00 N ATOM 563 CA LEU A 36 -4.097 -11.989 -4.178 1.00 0.00 C ATOM 564 C LEU A 36 -3.286 -13.125 -3.562 1.00 0.00 C ATOM 565 O LEU A 36 -3.363 -14.269 -4.014 1.00 0.00 O ATOM 566 CB LEU A 36 -3.205 -11.172 -5.115 1.00 0.00 C ATOM 567 CG LEU A 36 -3.931 -10.944 -6.442 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.238 -10.191 -6.186 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.041 -10.118 -7.372 1.00 0.00 C ATOM 0 H LEU A 36 -4.289 -10.173 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.925 -12.414 -4.745 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.957 -10.215 -4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.265 -11.696 -5.288 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.151 -11.905 -6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.755 -10.028 -7.131 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.872 -10.778 -5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.019 -9.229 -5.722 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.556 -9.954 -8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.822 -9.157 -6.907 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.109 -10.653 -7.554 1.00 0.00 H new ATOM 581 N LEU A 37 -2.512 -12.803 -2.533 1.00 0.00 N ATOM 582 CA LEU A 37 -1.690 -13.805 -1.864 1.00 0.00 C ATOM 583 C LEU A 37 -2.567 -14.869 -1.212 1.00 0.00 C ATOM 584 O LEU A 37 -2.209 -16.046 -1.176 1.00 0.00 O ATOM 585 CB LEU A 37 -0.815 -13.136 -0.801 1.00 0.00 C ATOM 586 CG LEU A 37 0.645 -13.540 -1.014 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.523 -12.853 0.033 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.782 -15.059 -0.876 1.00 0.00 C ATOM 0 H LEU A 37 -2.436 -11.863 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.054 -14.284 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.916 -12.052 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.144 -13.432 0.195 1.00 0.00 H new ATOM 0 HG LEU A 37 0.962 -13.236 -2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.563 -13.141 -0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.428 -11.772 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.205 -13.156 1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.823 -15.346 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.463 -15.364 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.158 -15.550 -1.623 1.00 0.00 H new ATOM 600 N SER A 38 -3.718 -14.446 -0.699 1.00 0.00 N ATOM 601 CA SER A 38 -4.641 -15.372 -0.052 1.00 0.00 C ATOM 602 C SER A 38 -5.246 -16.329 -1.072 1.00 0.00 C ATOM 603 O SER A 38 -5.287 -17.540 -0.854 1.00 0.00 O ATOM 604 CB SER A 38 -5.754 -14.595 0.647 1.00 0.00 C ATOM 605 OG SER A 38 -6.734 -14.215 -0.311 1.00 0.00 O ATOM 0 H SER A 38 -4.032 -13.476 -0.718 1.00 0.00 H new ATOM 0 HA SER A 38 -4.086 -15.952 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.208 -15.208 1.425 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.345 -13.711 1.136 1.00 0.00 H new ATOM 0 HG SER A 38 -6.420 -13.430 -0.806 1.00 0.00 H new ATOM 611 N HIS A 39 -5.716 -15.778 -2.188 1.00 0.00 N ATOM 612 CA HIS A 39 -6.319 -16.591 -3.236 1.00 0.00 C ATOM 613 C HIS A 39 -5.327 -17.640 -3.733 1.00 0.00 C ATOM 614 O HIS A 39 -5.678 -18.805 -3.910 1.00 0.00 O ATOM 615 CB HIS A 39 -6.752 -15.704 -4.403 1.00 0.00 C ATOM 616 CG HIS A 39 -8.182 -15.284 -4.209 1.00 0.00 C ATOM 617 ND1 HIS A 39 -8.544 -13.961 -4.010 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.354 -16.001 -4.181 1.00 0.00 C ATOM 619 CE1 HIS A 39 -9.883 -13.922 -3.871 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.425 -15.138 -3.968 1.00 0.00 N ATOM 0 H HIS A 39 -5.691 -14.778 -2.388 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.192 -17.096 -2.822 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.109 -14.826 -4.465 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.645 -16.244 -5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.432 -17.071 -4.305 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.449 -13.018 -3.702 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.413 -15.382 -3.900 1.00 0.00 H new ATOM 628 N ARG A 40 -4.085 -17.216 -3.953 1.00 0.00 N ATOM 629 CA ARG A 40 -3.051 -18.126 -4.426 1.00 0.00 C ATOM 630 C ARG A 40 -2.875 -19.287 -3.454 1.00 0.00 C ATOM 631 O ARG A 40 -2.784 -20.444 -3.865 1.00 0.00 O ATOM 632 CB ARG A 40 -1.724 -17.377 -4.576 1.00 0.00 C ATOM 633 CG ARG A 40 -1.554 -16.924 -6.027 1.00 0.00 C ATOM 634 CD ARG A 40 -0.280 -16.089 -6.155 1.00 0.00 C ATOM 635 NE ARG A 40 0.560 -16.610 -7.226 1.00 0.00 N ATOM 636 CZ ARG A 40 0.092 -16.743 -8.463 1.00 0.00 C ATOM 637 NH1 ARG A 40 -1.138 -16.404 -8.735 1.00 0.00 N ATOM 638 NH2 ARG A 40 0.863 -17.212 -9.406 1.00 0.00 N ATOM 0 H ARG A 40 -3.774 -16.255 -3.812 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.356 -18.521 -5.395 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.704 -16.514 -3.910 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.895 -18.023 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.501 -17.791 -6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.418 -16.338 -6.340 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.537 -15.049 -6.358 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.269 -16.103 -5.213 1.00 0.00 H new ATOM 0 HE ARG A 40 1.523 -16.877 -7.023 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.741 -16.037 -7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.497 -16.506 -9.684 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.825 -17.477 -9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.504 -17.314 -10.355 1.00 0.00 H new ATOM 652 N ARG A 41 -2.830 -18.973 -2.164 1.00 0.00 N ATOM 653 CA ARG A 41 -2.665 -20.000 -1.143 1.00 0.00 C ATOM 654 C ARG A 41 -3.800 -21.017 -1.217 1.00 0.00 C ATOM 655 O ARG A 41 -3.562 -22.224 -1.237 1.00 0.00 O ATOM 656 CB ARG A 41 -2.646 -19.355 0.244 1.00 0.00 C ATOM 657 CG ARG A 41 -1.295 -19.616 0.914 1.00 0.00 C ATOM 658 CD ARG A 41 -1.209 -18.828 2.223 1.00 0.00 C ATOM 659 NE ARG A 41 -0.106 -17.876 2.164 1.00 0.00 N ATOM 660 CZ ARG A 41 0.253 -17.174 3.235 1.00 0.00 C ATOM 661 NH1 ARG A 41 -0.383 -17.334 4.362 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.244 -16.329 3.158 1.00 0.00 N ATOM 0 H ARG A 41 -2.905 -18.022 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.720 -20.514 -1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.820 -18.282 0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.451 -19.761 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.175 -20.681 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.484 -19.322 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.146 -18.300 2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.065 -19.512 3.059 1.00 0.00 H new ATOM 0 HE ARG A 41 0.398 -17.746 1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.155 -17.997 4.422 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.108 -16.796 5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.743 -16.207 2.277 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.520 -15.790 3.979 1.00 0.00 H new ATOM 676 N ALA A 42 -5.030 -20.520 -1.259 1.00 0.00 N ATOM 677 CA ALA A 42 -6.195 -21.396 -1.331 1.00 0.00 C ATOM 678 C ALA A 42 -6.112 -22.296 -2.559 1.00 0.00 C ATOM 679 O ALA A 42 -6.363 -23.499 -2.479 1.00 0.00 O ATOM 680 CB ALA A 42 -7.475 -20.562 -1.392 1.00 0.00 C ATOM 0 H ALA A 42 -5.247 -19.523 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.212 -22.020 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.339 -21.225 -1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.548 -19.942 -0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.452 -19.924 -2.275 1.00 0.00 H new ATOM 686 N LEU A 43 -5.761 -21.705 -3.696 1.00 0.00 N ATOM 687 CA LEU A 43 -5.651 -22.464 -4.937 1.00 0.00 C ATOM 688 C LEU A 43 -4.540 -23.503 -4.834 1.00 0.00 C ATOM 689 O LEU A 43 -4.719 -24.657 -5.222 1.00 0.00 O ATOM 690 CB LEU A 43 -5.359 -21.518 -6.105 1.00 0.00 C ATOM 691 CG LEU A 43 -6.411 -21.713 -7.199 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.763 -21.195 -6.706 1.00 0.00 C ATOM 693 CD2 LEU A 43 -5.993 -20.937 -8.449 1.00 0.00 C ATOM 0 H LEU A 43 -5.549 -20.711 -3.785 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.597 -22.976 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.366 -20.484 -5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.364 -21.713 -6.504 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.495 -22.773 -7.439 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.512 -21.334 -7.485 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.061 -21.746 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.681 -20.135 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.741 -21.075 -9.230 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.910 -19.877 -8.209 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.029 -21.306 -8.801 1.00 0.00 H new ATOM 705 N LYS A 44 -3.393 -23.088 -4.307 1.00 0.00 N ATOM 706 CA LYS A 44 -2.259 -23.992 -4.158 1.00 0.00 C ATOM 707 C LYS A 44 -2.658 -25.222 -3.348 1.00 0.00 C ATOM 708 O LYS A 44 -2.233 -26.337 -3.648 1.00 0.00 O ATOM 709 CB LYS A 44 -1.103 -23.271 -3.464 1.00 0.00 C ATOM 710 CG LYS A 44 0.193 -24.049 -3.689 1.00 0.00 C ATOM 711 CD LYS A 44 0.879 -23.544 -4.960 1.00 0.00 C ATOM 712 CE LYS A 44 1.751 -24.656 -5.547 1.00 0.00 C ATOM 713 NZ LYS A 44 2.739 -24.066 -6.493 1.00 0.00 N ATOM 0 H LYS A 44 -3.225 -22.137 -3.978 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.941 -24.313 -5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.004 -22.259 -3.856 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.305 -23.181 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.856 -23.927 -2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.021 -25.114 -3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.132 -23.230 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.490 -22.670 -4.733 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.269 -25.187 -4.748 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.128 -25.386 -6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.332 -24.822 -6.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.236 -23.579 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.341 -23.385 -5.987 1.00 0.00 H new ATOM 727 N GLN A 45 -3.476 -25.008 -2.323 1.00 0.00 N ATOM 728 CA GLN A 45 -3.927 -26.107 -1.477 1.00 0.00 C ATOM 729 C GLN A 45 -4.905 -27.000 -2.234 1.00 0.00 C ATOM 730 O GLN A 45 -4.769 -28.222 -2.237 1.00 0.00 O ATOM 731 CB GLN A 45 -4.606 -25.555 -0.222 1.00 0.00 C ATOM 732 CG GLN A 45 -3.773 -25.916 1.010 1.00 0.00 C ATOM 733 CD GLN A 45 -4.355 -25.244 2.249 1.00 0.00 C ATOM 734 OE1 GLN A 45 -5.243 -25.798 2.898 1.00 0.00 O ATOM 735 NE2 GLN A 45 -3.907 -24.075 2.617 1.00 0.00 N ATOM 0 H GLN A 45 -3.838 -24.092 -2.059 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.058 -26.699 -1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.711 -24.473 -0.299 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.611 -25.967 -0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.759 -26.997 1.146 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.740 -25.600 0.866 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.171 -23.618 2.078 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.292 -23.618 3.444 1.00 0.00 H new ATOM 744 N LYS A 46 -5.891 -26.380 -2.874 1.00 0.00 N ATOM 745 CA LYS A 46 -6.887 -27.129 -3.631 1.00 0.00 C ATOM 746 C LYS A 46 -6.217 -27.957 -4.724 1.00 0.00 C ATOM 747 O LYS A 46 -6.694 -29.033 -5.082 1.00 0.00 O ATOM 748 CB LYS A 46 -7.896 -26.167 -4.263 1.00 0.00 C ATOM 749 CG LYS A 46 -8.702 -26.902 -5.336 1.00 0.00 C ATOM 750 CD LYS A 46 -9.972 -26.111 -5.652 1.00 0.00 C ATOM 751 CE LYS A 46 -10.444 -26.450 -7.068 1.00 0.00 C ATOM 752 NZ LYS A 46 -9.719 -25.597 -8.052 1.00 0.00 N ATOM 0 H LYS A 46 -6.021 -25.368 -2.884 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.406 -27.801 -2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.565 -25.771 -3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.376 -25.316 -4.703 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.102 -27.022 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.961 -27.903 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.752 -26.351 -4.930 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.778 -25.042 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.262 -27.503 -7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.519 -26.288 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.040 -25.827 -9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.914 -24.595 -7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.697 -25.772 -7.977 1.00 0.00 H new