USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 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 39:sc= 1.29 USER MOD Single : A 38 SER OG : rot 84:sc= 0.0962 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0696) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.943 6.889 -0.135 1.00 0.00 N ATOM 361 CA LEU A 24 -5.112 6.037 -0.321 1.00 0.00 C ATOM 362 C LEU A 24 -4.883 5.055 -1.465 1.00 0.00 C ATOM 363 O LEU A 24 -5.234 3.879 -1.366 1.00 0.00 O ATOM 364 CB LEU A 24 -6.342 6.897 -0.623 1.00 0.00 C ATOM 365 CG LEU A 24 -7.605 6.153 -0.189 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.928 6.499 1.265 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.774 6.571 -1.082 1.00 0.00 C ATOM 0 HA LEU A 24 -5.278 5.475 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.270 7.850 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.388 7.123 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.442 5.079 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.829 5.968 1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.095 6.203 1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.091 7.573 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.675 6.041 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.936 7.645 -0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.546 6.325 -2.119 1.00 0.00 H new ATOM 379 N VAL A 25 -4.292 5.545 -2.550 1.00 0.00 N ATOM 380 CA VAL A 25 -4.022 4.700 -3.707 1.00 0.00 C ATOM 381 C VAL A 25 -3.013 3.612 -3.353 1.00 0.00 C ATOM 382 O VAL A 25 -3.229 2.435 -3.638 1.00 0.00 O ATOM 383 CB VAL A 25 -3.476 5.548 -4.856 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.913 4.634 -5.945 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.605 6.400 -5.442 1.00 0.00 C ATOM 0 H VAL A 25 -3.993 6.515 -2.652 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.955 4.228 -4.014 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.684 6.197 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.524 5.240 -6.763 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.109 4.026 -5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.704 3.984 -6.319 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.217 7.005 -6.261 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.396 5.749 -5.815 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.007 7.053 -4.668 1.00 0.00 H new ATOM 395 N VAL A 26 -1.911 4.016 -2.729 1.00 0.00 N ATOM 396 CA VAL A 26 -0.874 3.067 -2.339 1.00 0.00 C ATOM 397 C VAL A 26 -1.471 1.932 -1.511 1.00 0.00 C ATOM 398 O VAL A 26 -1.170 0.760 -1.738 1.00 0.00 O ATOM 399 CB VAL A 26 0.209 3.778 -1.527 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.291 2.775 -1.127 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.832 4.888 -2.376 1.00 0.00 C ATOM 0 H VAL A 26 -1.714 4.986 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.432 2.649 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.234 4.209 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.062 3.283 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.848 1.983 -0.524 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.736 2.343 -2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.605 5.397 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.275 4.455 -3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.061 5.604 -2.661 1.00 0.00 H new ATOM 411 N ILE A 27 -2.318 2.289 -0.551 1.00 0.00 N ATOM 412 CA ILE A 27 -2.950 1.293 0.305 1.00 0.00 C ATOM 413 C ILE A 27 -3.785 0.325 -0.526 1.00 0.00 C ATOM 414 O ILE A 27 -3.669 -0.892 -0.381 1.00 0.00 O ATOM 415 CB ILE A 27 -3.843 1.982 1.337 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.968 2.706 2.365 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.704 0.938 2.049 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.838 3.634 3.215 1.00 0.00 C ATOM 0 H ILE A 27 -2.581 3.253 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.168 0.733 0.818 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.488 2.702 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.462 1.981 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.193 3.281 1.858 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.340 1.431 2.784 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.327 0.421 1.319 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.060 0.217 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.215 4.149 3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.324 4.368 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.597 3.048 3.734 1.00 0.00 H new ATOM 430 N LEU A 28 -4.627 0.873 -1.396 1.00 0.00 N ATOM 431 CA LEU A 28 -5.473 0.047 -2.249 1.00 0.00 C ATOM 432 C LEU A 28 -4.640 -1.004 -2.973 1.00 0.00 C ATOM 433 O LEU A 28 -5.017 -2.176 -3.034 1.00 0.00 O ATOM 434 CB LEU A 28 -6.194 0.925 -3.276 1.00 0.00 C ATOM 435 CG LEU A 28 -7.680 1.007 -2.923 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.302 -0.387 -3.004 1.00 0.00 C ATOM 437 CD2 LEU A 28 -7.835 1.552 -1.501 1.00 0.00 C ATOM 0 H LEU A 28 -4.741 1.878 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.208 -0.457 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.756 1.923 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.069 0.510 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.184 1.671 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.361 -0.328 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.191 -0.777 -4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.799 -1.051 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.893 1.611 -1.247 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.330 0.887 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.392 2.546 -1.442 1.00 0.00 H new ATOM 449 N VAL A 29 -3.505 -0.581 -3.521 1.00 0.00 N ATOM 450 CA VAL A 29 -2.626 -1.497 -4.238 1.00 0.00 C ATOM 451 C VAL A 29 -2.116 -2.591 -3.306 1.00 0.00 C ATOM 452 O VAL A 29 -2.184 -3.777 -3.630 1.00 0.00 O ATOM 453 CB VAL A 29 -1.440 -0.729 -4.824 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.529 -1.697 -5.582 1.00 0.00 C ATOM 455 CG2 VAL A 29 -1.954 0.345 -5.786 1.00 0.00 C ATOM 0 H VAL A 29 -3.174 0.383 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.194 -1.960 -5.045 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.878 -0.258 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.316 -1.150 -6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.163 -2.463 -4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.090 -2.169 -6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.110 0.893 -6.204 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.515 -0.127 -6.592 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.604 1.035 -5.247 1.00 0.00 H new ATOM 465 N LEU A 30 -1.606 -2.186 -2.149 1.00 0.00 N ATOM 466 CA LEU A 30 -1.085 -3.142 -1.178 1.00 0.00 C ATOM 467 C LEU A 30 -2.184 -4.098 -0.725 1.00 0.00 C ATOM 468 O LEU A 30 -1.929 -5.273 -0.465 1.00 0.00 O ATOM 469 CB LEU A 30 -0.520 -2.399 0.035 1.00 0.00 C ATOM 470 CG LEU A 30 1.006 -2.369 -0.051 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.553 -3.791 0.090 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.429 -1.794 -1.404 1.00 0.00 C ATOM 0 H LEU A 30 -1.542 -1.210 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.291 -3.718 -1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.913 -1.383 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.833 -2.892 0.955 1.00 0.00 H new ATOM 0 HG LEU A 30 1.402 -1.745 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.641 -3.770 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.252 -4.203 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.156 -4.414 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.517 -1.772 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.032 -2.418 -2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.039 -0.781 -1.507 1.00 0.00 H new ATOM 484 N LEU A 31 -3.407 -3.586 -0.633 1.00 0.00 N ATOM 485 CA LEU A 31 -4.538 -4.404 -0.214 1.00 0.00 C ATOM 486 C LEU A 31 -4.768 -5.547 -1.199 1.00 0.00 C ATOM 487 O LEU A 31 -4.867 -6.709 -0.804 1.00 0.00 O ATOM 488 CB LEU A 31 -5.801 -3.544 -0.124 1.00 0.00 C ATOM 489 CG LEU A 31 -6.441 -3.719 1.253 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.686 -2.838 1.354 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.837 -5.184 1.450 1.00 0.00 C ATOM 0 H LEU A 31 -3.639 -2.615 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.314 -4.824 0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.553 -2.496 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.506 -3.832 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.727 -3.428 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.142 -2.963 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.405 -1.794 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.400 -3.127 0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.293 -5.309 2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.550 -5.475 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.950 -5.813 1.380 1.00 0.00 H new ATOM 503 N THR A 32 -4.851 -5.208 -2.481 1.00 0.00 N ATOM 504 CA THR A 32 -5.066 -6.214 -3.516 1.00 0.00 C ATOM 505 C THR A 32 -3.913 -7.212 -3.539 1.00 0.00 C ATOM 506 O THR A 32 -4.117 -8.408 -3.753 1.00 0.00 O ATOM 507 CB THR A 32 -5.187 -5.540 -4.884 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.358 -4.388 -4.917 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.641 -5.131 -5.125 1.00 0.00 C ATOM 0 H THR A 32 -4.773 -4.252 -2.827 1.00 0.00 H new ATOM 0 HA THR A 32 -5.990 -6.747 -3.292 1.00 0.00 H new ATOM 0 HB THR A 32 -4.873 -6.236 -5.662 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.521 -4.574 -4.443 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.727 -4.651 -6.100 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.277 -6.016 -5.099 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.957 -4.434 -4.348 1.00 0.00 H new ATOM 517 N VAL A 33 -2.701 -6.714 -3.317 1.00 0.00 N ATOM 518 CA VAL A 33 -1.521 -7.572 -3.318 1.00 0.00 C ATOM 519 C VAL A 33 -1.642 -8.651 -2.247 1.00 0.00 C ATOM 520 O VAL A 33 -1.331 -9.817 -2.489 1.00 0.00 O ATOM 521 CB VAL A 33 -0.267 -6.736 -3.064 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.941 -7.661 -2.903 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.034 -5.795 -4.249 1.00 0.00 C ATOM 0 H VAL A 33 -2.510 -5.729 -3.135 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.445 -8.052 -4.294 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.399 -6.151 -2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.835 -7.064 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.776 -8.332 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.074 -8.247 -3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.860 -5.198 -4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.098 -6.381 -5.159 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.894 -5.135 -4.364 1.00 0.00 H new ATOM 533 N LEU A 34 -2.095 -8.254 -1.062 1.00 0.00 N ATOM 534 CA LEU A 34 -2.262 -9.198 0.038 1.00 0.00 C ATOM 535 C LEU A 34 -3.394 -10.175 -0.263 1.00 0.00 C ATOM 536 O LEU A 34 -3.339 -11.342 0.122 1.00 0.00 O ATOM 537 CB LEU A 34 -2.566 -8.442 1.332 1.00 0.00 C ATOM 538 CG LEU A 34 -1.469 -8.731 2.360 1.00 0.00 C ATOM 539 CD1 LEU A 34 -1.706 -7.881 3.610 1.00 0.00 C ATOM 540 CD2 LEU A 34 -1.504 -10.213 2.739 1.00 0.00 C ATOM 0 H LEU A 34 -2.351 -7.292 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.335 -9.760 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.623 -7.371 1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.536 -8.746 1.724 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.496 -8.487 1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.925 -8.086 4.343 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.683 -6.825 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.678 -8.126 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.723 -10.420 3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.476 -10.456 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.337 -10.820 1.849 1.00 0.00 H new ATOM 552 N ALA A 35 -4.421 -9.688 -0.953 1.00 0.00 N ATOM 553 CA ALA A 35 -5.560 -10.529 -1.303 1.00 0.00 C ATOM 554 C ALA A 35 -5.150 -11.590 -2.319 1.00 0.00 C ATOM 555 O ALA A 35 -5.443 -12.774 -2.148 1.00 0.00 O ATOM 556 CB ALA A 35 -6.684 -9.669 -1.885 1.00 0.00 C ATOM 0 H ALA A 35 -4.488 -8.724 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.913 -11.025 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.531 -10.304 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.996 -8.930 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.326 -9.159 -2.779 1.00 0.00 H new ATOM 562 N LEU A 36 -4.472 -11.159 -3.377 1.00 0.00 N ATOM 563 CA LEU A 36 -4.026 -12.082 -4.415 1.00 0.00 C ATOM 564 C LEU A 36 -3.212 -13.219 -3.807 1.00 0.00 C ATOM 565 O LEU A 36 -3.428 -14.389 -4.124 1.00 0.00 O ATOM 566 CB LEU A 36 -3.175 -11.337 -5.446 1.00 0.00 C ATOM 567 CG LEU A 36 -3.889 -11.347 -6.798 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.097 -10.504 -7.799 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.988 -12.786 -7.312 1.00 0.00 C ATOM 0 H LEU A 36 -4.220 -10.184 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.905 -12.501 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.005 -10.311 -5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.197 -11.809 -5.536 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.890 -10.931 -6.683 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.606 -10.511 -8.763 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.024 -9.479 -7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.096 -10.920 -7.914 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.497 -12.794 -8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.987 -13.201 -7.427 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.551 -13.389 -6.600 1.00 0.00 H new ATOM 581 N LEU A 37 -2.277 -12.869 -2.929 1.00 0.00 N ATOM 582 CA LEU A 37 -1.434 -13.869 -2.286 1.00 0.00 C ATOM 583 C LEU A 37 -2.285 -14.865 -1.505 1.00 0.00 C ATOM 584 O LEU A 37 -2.115 -16.077 -1.635 1.00 0.00 O ATOM 585 CB LEU A 37 -0.445 -13.186 -1.339 1.00 0.00 C ATOM 586 CG LEU A 37 0.960 -13.238 -1.942 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.906 -12.368 -1.112 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.462 -14.685 -1.938 1.00 0.00 C ATOM 0 H LEU A 37 -2.085 -11.907 -2.648 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.885 -14.406 -3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.742 -12.151 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.454 -13.681 -0.368 1.00 0.00 H new ATOM 0 HG LEU A 37 0.930 -12.865 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.907 -12.406 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.549 -11.338 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.937 -12.739 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.463 -14.724 -2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.492 -15.057 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.789 -15.305 -2.530 1.00 0.00 H new ATOM 600 N SER A 38 -3.201 -14.345 -0.694 1.00 0.00 N ATOM 601 CA SER A 38 -4.075 -15.199 0.101 1.00 0.00 C ATOM 602 C SER A 38 -4.911 -16.099 -0.802 1.00 0.00 C ATOM 603 O SER A 38 -5.078 -17.288 -0.527 1.00 0.00 O ATOM 604 CB SER A 38 -4.999 -14.339 0.964 1.00 0.00 C ATOM 605 OG SER A 38 -4.239 -13.719 1.992 1.00 0.00 O ATOM 0 H SER A 38 -3.356 -13.344 -0.571 1.00 0.00 H new ATOM 0 HA SER A 38 -3.455 -15.824 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.488 -13.582 0.351 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.786 -14.955 1.399 1.00 0.00 H new ATOM 0 HG SER A 38 -3.825 -12.902 1.645 1.00 0.00 H new ATOM 611 N HIS A 39 -5.434 -15.526 -1.880 1.00 0.00 N ATOM 612 CA HIS A 39 -6.252 -16.287 -2.818 1.00 0.00 C ATOM 613 C HIS A 39 -5.435 -17.406 -3.454 1.00 0.00 C ATOM 614 O HIS A 39 -5.913 -18.532 -3.600 1.00 0.00 O ATOM 615 CB HIS A 39 -6.792 -15.362 -3.911 1.00 0.00 C ATOM 616 CG HIS A 39 -8.273 -15.178 -3.725 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.203 -15.997 -4.346 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.002 -14.275 -2.990 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.427 -15.574 -3.978 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.361 -14.526 -3.152 1.00 0.00 N ATOM 0 H HIS A 39 -5.308 -14.544 -2.125 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.086 -16.727 -2.270 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.287 -14.397 -3.868 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.588 -15.786 -4.894 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.584 -13.489 -2.379 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.350 -16.027 -4.310 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.139 -14.019 -2.731 1.00 0.00 H new ATOM 628 N ARG A 40 -4.202 -17.090 -3.833 1.00 0.00 N ATOM 629 CA ARG A 40 -3.327 -18.079 -4.454 1.00 0.00 C ATOM 630 C ARG A 40 -3.068 -19.239 -3.500 1.00 0.00 C ATOM 631 O ARG A 40 -3.032 -20.398 -3.911 1.00 0.00 O ATOM 632 CB ARG A 40 -1.997 -17.428 -4.842 1.00 0.00 C ATOM 633 CG ARG A 40 -1.338 -18.241 -5.960 1.00 0.00 C ATOM 634 CD ARG A 40 0.147 -17.886 -6.041 1.00 0.00 C ATOM 635 NE ARG A 40 0.327 -16.443 -5.935 1.00 0.00 N ATOM 636 CZ ARG A 40 1.502 -15.877 -6.194 1.00 0.00 C ATOM 637 NH1 ARG A 40 2.518 -16.614 -6.550 1.00 0.00 N ATOM 638 NH2 ARG A 40 1.638 -14.582 -6.092 1.00 0.00 N ATOM 0 H ARG A 40 -3.787 -16.165 -3.723 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.819 -18.462 -5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.164 -16.403 -5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.337 -17.379 -3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.458 -19.307 -5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.825 -18.032 -6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.692 -18.387 -5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.563 -18.243 -6.983 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.461 -15.858 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.411 -17.625 -6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.419 -16.179 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.843 -14.006 -5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.539 -14.147 -6.290 1.00 0.00 H new ATOM 652 N ARG A 41 -2.887 -18.919 -2.223 1.00 0.00 N ATOM 653 CA ARG A 41 -2.627 -19.945 -1.218 1.00 0.00 C ATOM 654 C ARG A 41 -3.804 -20.910 -1.121 1.00 0.00 C ATOM 655 O ARG A 41 -3.628 -22.127 -1.187 1.00 0.00 O ATOM 656 CB ARG A 41 -2.387 -19.292 0.145 1.00 0.00 C ATOM 657 CG ARG A 41 -1.501 -20.202 0.999 1.00 0.00 C ATOM 658 CD ARG A 41 -0.031 -19.904 0.706 1.00 0.00 C ATOM 659 NE ARG A 41 0.758 -21.128 0.788 1.00 0.00 N ATOM 660 CZ ARG A 41 1.980 -21.195 0.271 1.00 0.00 C ATOM 661 NH1 ARG A 41 2.494 -20.153 -0.324 1.00 0.00 N ATOM 662 NH2 ARG A 41 2.666 -22.302 0.357 1.00 0.00 N ATOM 0 H ARG A 41 -2.915 -17.966 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.738 -20.502 -1.516 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.910 -18.320 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.338 -19.116 0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.711 -20.043 2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.721 -21.248 0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.068 -19.465 -0.287 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.348 -19.170 1.418 1.00 0.00 H new ATOM 0 HE ARG A 41 0.364 -21.947 1.251 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.958 -19.288 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.432 -20.204 -0.721 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.264 -23.116 0.821 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.604 -22.353 -0.040 1.00 0.00 H new ATOM 676 N ALA A 42 -5.004 -20.359 -0.965 1.00 0.00 N ATOM 677 CA ALA A 42 -6.204 -21.182 -0.864 1.00 0.00 C ATOM 678 C ALA A 42 -6.346 -22.073 -2.094 1.00 0.00 C ATOM 679 O ALA A 42 -6.752 -23.231 -1.989 1.00 0.00 O ATOM 680 CB ALA A 42 -7.439 -20.289 -0.733 1.00 0.00 C ATOM 0 H ALA A 42 -5.171 -19.354 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.117 -21.813 0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.331 -20.911 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.350 -19.673 0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.518 -19.646 -1.609 1.00 0.00 H new ATOM 686 N LEU A 43 -6.009 -21.526 -3.257 1.00 0.00 N ATOM 687 CA LEU A 43 -6.105 -22.281 -4.501 1.00 0.00 C ATOM 688 C LEU A 43 -5.070 -23.402 -4.529 1.00 0.00 C ATOM 689 O LEU A 43 -5.357 -24.516 -4.968 1.00 0.00 O ATOM 690 CB LEU A 43 -5.885 -21.352 -5.696 1.00 0.00 C ATOM 691 CG LEU A 43 -7.077 -21.455 -6.648 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.867 -20.510 -7.832 1.00 0.00 C ATOM 693 CD2 LEU A 43 -7.198 -22.892 -7.160 1.00 0.00 C ATOM 0 H LEU A 43 -5.670 -20.570 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.101 -22.719 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.767 -20.324 -5.354 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.966 -21.622 -6.216 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.989 -21.179 -6.119 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.717 -20.583 -8.511 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.780 -19.486 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.955 -20.787 -8.361 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.048 -22.966 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.286 -23.168 -7.689 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.347 -23.567 -6.317 1.00 0.00 H new ATOM 705 N LYS A 44 -3.866 -23.100 -4.056 1.00 0.00 N ATOM 706 CA LYS A 44 -2.795 -24.090 -4.031 1.00 0.00 C ATOM 707 C LYS A 44 -3.164 -25.255 -3.119 1.00 0.00 C ATOM 708 O LYS A 44 -2.981 -26.418 -3.478 1.00 0.00 O ATOM 709 CB LYS A 44 -1.499 -23.444 -3.537 1.00 0.00 C ATOM 710 CG LYS A 44 -0.643 -23.034 -4.738 1.00 0.00 C ATOM 711 CD LYS A 44 0.641 -22.363 -4.245 1.00 0.00 C ATOM 712 CE LYS A 44 1.841 -23.256 -4.569 1.00 0.00 C ATOM 713 NZ LYS A 44 1.744 -24.521 -3.788 1.00 0.00 N ATOM 0 H LYS A 44 -3.608 -22.185 -3.687 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.650 -24.467 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.726 -22.572 -2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.949 -24.143 -2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.400 -23.909 -5.341 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.200 -22.350 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.760 -21.389 -4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.583 -22.189 -3.171 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.866 -23.476 -5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.769 -22.738 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.646 -25.035 -3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.536 -24.300 -2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.982 -25.112 -4.178 1.00 0.00 H new ATOM 727 N GLN A 45 -3.684 -24.935 -1.938 1.00 0.00 N ATOM 728 CA GLN A 45 -4.079 -25.964 -0.985 1.00 0.00 C ATOM 729 C GLN A 45 -5.098 -26.913 -1.610 1.00 0.00 C ATOM 730 O GLN A 45 -4.963 -28.132 -1.520 1.00 0.00 O ATOM 731 CB GLN A 45 -4.680 -25.318 0.264 1.00 0.00 C ATOM 732 CG GLN A 45 -3.558 -24.914 1.222 1.00 0.00 C ATOM 733 CD GLN A 45 -4.080 -23.909 2.243 1.00 0.00 C ATOM 734 OE1 GLN A 45 -3.527 -22.818 2.380 1.00 0.00 O ATOM 735 NE2 GLN A 45 -5.118 -24.214 2.973 1.00 0.00 N ATOM 0 H GLN A 45 -3.840 -23.978 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.192 -26.533 -0.708 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.268 -24.443 -0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.359 -26.015 0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.170 -25.795 1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.730 -24.479 0.662 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.575 -25.119 2.858 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.473 -23.548 3.659 1.00 0.00 H new ATOM 744 N LYS A 46 -6.118 -26.342 -2.243 1.00 0.00 N ATOM 745 CA LYS A 46 -7.159 -27.146 -2.874 1.00 0.00 C ATOM 746 C LYS A 46 -6.559 -28.058 -3.940 1.00 0.00 C ATOM 747 O LYS A 46 -6.910 -29.235 -4.030 1.00 0.00 O ATOM 748 CB LYS A 46 -8.207 -26.233 -3.512 1.00 0.00 C ATOM 749 CG LYS A 46 -9.515 -27.008 -3.693 1.00 0.00 C ATOM 750 CD LYS A 46 -10.383 -26.844 -2.446 1.00 0.00 C ATOM 751 CE LYS A 46 -11.679 -27.640 -2.615 1.00 0.00 C ATOM 752 NZ LYS A 46 -12.845 -26.754 -2.339 1.00 0.00 N ATOM 0 H LYS A 46 -6.246 -25.334 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.631 -27.762 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.374 -25.358 -2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.850 -25.870 -4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.048 -26.642 -4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.304 -28.063 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.842 -27.192 -1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.610 -25.790 -2.284 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.744 -28.040 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.687 -28.492 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -13.726 -27.294 -2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.784 -26.393 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -12.839 -25.955 -3.005 1.00 0.00 H new