USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=4 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 -69:sc= -0.129 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.0641 X(o=-0.064,f=-0.38) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.193 F(o=-1.1,f=-0.19) USER MOD Single : A 46 LYS NZ :NH3+ -150:sc= -0.126 (180deg=-0.856) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.940 6.773 -0.018 1.00 0.00 N ATOM 361 CA LEU A 24 -5.061 5.870 -0.227 1.00 0.00 C ATOM 362 C LEU A 24 -4.811 4.968 -1.428 1.00 0.00 C ATOM 363 O LEU A 24 -5.038 3.760 -1.369 1.00 0.00 O ATOM 364 CB LEU A 24 -6.350 6.674 -0.446 1.00 0.00 C ATOM 365 CG LEU A 24 -7.444 6.184 0.505 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.639 4.674 0.326 1.00 0.00 C ATOM 367 CD2 LEU A 24 -7.031 6.480 1.949 1.00 0.00 C ATOM 0 HA LEU A 24 -5.168 5.247 0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.159 7.734 -0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.682 6.570 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.379 6.698 0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.418 4.325 1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.932 4.464 -0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.706 4.158 0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.809 6.132 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.097 5.965 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.893 7.554 2.075 1.00 0.00 H new ATOM 379 N VAL A 25 -4.343 5.562 -2.518 1.00 0.00 N ATOM 380 CA VAL A 25 -4.064 4.799 -3.727 1.00 0.00 C ATOM 381 C VAL A 25 -3.017 3.723 -3.453 1.00 0.00 C ATOM 382 O VAL A 25 -3.180 2.570 -3.853 1.00 0.00 O ATOM 383 CB VAL A 25 -3.559 5.734 -4.828 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.232 4.921 -6.081 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.644 6.762 -5.158 1.00 0.00 C ATOM 0 H VAL A 25 -4.150 6.561 -2.590 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.987 4.318 -4.052 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.661 6.247 -4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.872 5.588 -6.864 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.461 4.187 -5.847 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.129 4.407 -6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.287 7.429 -5.942 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.541 6.247 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.878 7.343 -4.266 1.00 0.00 H new ATOM 395 N VAL A 26 -1.943 4.112 -2.772 1.00 0.00 N ATOM 396 CA VAL A 26 -0.874 3.172 -2.451 1.00 0.00 C ATOM 397 C VAL A 26 -1.414 2.007 -1.628 1.00 0.00 C ATOM 398 O VAL A 26 -1.015 0.858 -1.822 1.00 0.00 O ATOM 399 CB VAL A 26 0.231 3.885 -1.670 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.231 2.853 -1.143 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.953 4.868 -2.593 1.00 0.00 C ATOM 0 H VAL A 26 -1.790 5.062 -2.435 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.465 2.783 -3.383 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.208 4.427 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.019 3.361 -0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.717 2.151 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.670 2.311 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.741 5.377 -2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.392 4.326 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.242 5.603 -2.970 1.00 0.00 H new ATOM 411 N ILE A 27 -2.325 2.310 -0.712 1.00 0.00 N ATOM 412 CA ILE A 27 -2.915 1.278 0.133 1.00 0.00 C ATOM 413 C ILE A 27 -3.862 0.401 -0.674 1.00 0.00 C ATOM 414 O ILE A 27 -3.976 -0.799 -0.421 1.00 0.00 O ATOM 415 CB ILE A 27 -3.674 1.924 1.295 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.701 2.756 2.140 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.308 0.833 2.164 1.00 0.00 C ATOM 418 CD1 ILE A 27 -2.052 1.870 3.212 1.00 0.00 C ATOM 0 H ILE A 27 -2.670 3.254 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.112 0.655 0.527 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.458 2.571 0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.932 3.192 1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -3.231 3.584 2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.848 1.294 2.991 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.000 0.245 1.562 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.527 0.183 2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.362 2.467 3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.825 1.455 3.858 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.507 1.058 2.731 1.00 0.00 H new ATOM 430 N LEU A 28 -4.540 1.005 -1.642 1.00 0.00 N ATOM 431 CA LEU A 28 -5.475 0.267 -2.483 1.00 0.00 C ATOM 432 C LEU A 28 -4.761 -0.866 -3.212 1.00 0.00 C ATOM 433 O LEU A 28 -5.188 -2.020 -3.153 1.00 0.00 O ATOM 434 CB LEU A 28 -6.115 1.211 -3.503 1.00 0.00 C ATOM 435 CG LEU A 28 -7.637 1.163 -3.359 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.274 2.171 -4.317 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.138 -0.245 -3.694 1.00 0.00 C ATOM 0 H LEU A 28 -4.461 1.998 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.250 -0.159 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.756 2.229 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.826 0.922 -4.513 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.911 1.413 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.359 2.136 -4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.919 3.174 -4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.999 1.923 -5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.223 -0.279 -3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.862 -0.495 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.686 -0.964 -3.011 1.00 0.00 H new ATOM 449 N VAL A 29 -3.674 -0.527 -3.899 1.00 0.00 N ATOM 450 CA VAL A 29 -2.907 -1.525 -4.636 1.00 0.00 C ATOM 451 C VAL A 29 -2.260 -2.519 -3.675 1.00 0.00 C ATOM 452 O VAL A 29 -2.110 -3.697 -3.998 1.00 0.00 O ATOM 453 CB VAL A 29 -1.827 -0.840 -5.474 1.00 0.00 C ATOM 454 CG1 VAL A 29 -2.488 0.008 -6.563 1.00 0.00 C ATOM 455 CG2 VAL A 29 -0.976 0.063 -4.576 1.00 0.00 C ATOM 0 H VAL A 29 -3.307 0.423 -3.961 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.586 -2.066 -5.295 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.193 -1.597 -5.934 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.719 0.497 -7.161 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.094 -0.632 -7.204 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.123 0.764 -6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.207 0.551 -5.175 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.611 0.820 -4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.504 -0.538 -3.798 1.00 0.00 H new ATOM 465 N LEU A 30 -1.874 -2.032 -2.500 1.00 0.00 N ATOM 466 CA LEU A 30 -1.238 -2.883 -1.502 1.00 0.00 C ATOM 467 C LEU A 30 -2.213 -3.952 -1.018 1.00 0.00 C ATOM 468 O LEU A 30 -1.861 -5.125 -0.919 1.00 0.00 O ATOM 469 CB LEU A 30 -0.771 -2.037 -0.317 1.00 0.00 C ATOM 470 CG LEU A 30 0.170 -2.865 0.562 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.614 -2.661 0.103 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.030 -2.418 2.019 1.00 0.00 C ATOM 0 H LEU A 30 -1.990 -1.059 -2.217 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.377 -3.371 -1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.260 -1.143 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.629 -1.702 0.265 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.090 -3.920 0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.282 -3.251 0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.714 -2.980 -0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.877 -1.606 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.699 -3.007 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.289 -1.363 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.999 -2.566 2.348 1.00 0.00 H new ATOM 484 N LEU A 31 -3.437 -3.535 -0.717 1.00 0.00 N ATOM 485 CA LEU A 31 -4.454 -4.467 -0.244 1.00 0.00 C ATOM 486 C LEU A 31 -4.724 -5.543 -1.290 1.00 0.00 C ATOM 487 O LEU A 31 -4.752 -6.733 -0.981 1.00 0.00 O ATOM 488 CB LEU A 31 -5.749 -3.713 0.064 1.00 0.00 C ATOM 489 CG LEU A 31 -5.994 -3.715 1.574 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.163 -2.785 1.903 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.325 -5.137 2.039 1.00 0.00 C ATOM 0 H LEU A 31 -3.748 -2.566 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.088 -4.946 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.682 -2.689 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.587 -4.182 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.097 -3.366 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.337 -2.787 2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.926 -1.773 1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.060 -3.132 1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.499 -5.137 3.115 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.221 -5.488 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.491 -5.799 1.807 1.00 0.00 H new ATOM 503 N THR A 32 -4.925 -5.114 -2.531 1.00 0.00 N ATOM 504 CA THR A 32 -5.193 -6.051 -3.616 1.00 0.00 C ATOM 505 C THR A 32 -4.079 -7.089 -3.716 1.00 0.00 C ATOM 506 O THR A 32 -4.337 -8.290 -3.794 1.00 0.00 O ATOM 507 CB THR A 32 -5.309 -5.297 -4.940 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.009 -3.923 -4.730 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.730 -5.434 -5.489 1.00 0.00 C ATOM 0 H THR A 32 -4.908 -4.133 -2.809 1.00 0.00 H new ATOM 0 HA THR A 32 -6.132 -6.562 -3.405 1.00 0.00 H new ATOM 0 HB THR A 32 -4.605 -5.717 -5.658 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.723 -3.509 -4.201 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.809 -4.895 -6.433 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.957 -6.488 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.438 -5.017 -4.773 1.00 0.00 H new ATOM 517 N VAL A 33 -2.835 -6.616 -3.715 1.00 0.00 N ATOM 518 CA VAL A 33 -1.688 -7.513 -3.806 1.00 0.00 C ATOM 519 C VAL A 33 -1.751 -8.570 -2.709 1.00 0.00 C ATOM 520 O VAL A 33 -1.416 -9.733 -2.935 1.00 0.00 O ATOM 521 CB VAL A 33 -0.390 -6.715 -3.683 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.781 -7.673 -3.466 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.162 -5.913 -4.967 1.00 0.00 C ATOM 0 H VAL A 33 -2.598 -5.626 -3.653 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.712 -8.011 -4.775 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.462 -6.033 -2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.706 -7.103 -3.378 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.619 -8.244 -2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.854 -8.356 -4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.763 -5.343 -4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.091 -6.595 -5.814 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.996 -5.229 -5.122 1.00 0.00 H new ATOM 533 N LEU A 34 -2.178 -8.156 -1.522 1.00 0.00 N ATOM 534 CA LEU A 34 -2.285 -9.077 -0.398 1.00 0.00 C ATOM 535 C LEU A 34 -3.400 -10.087 -0.634 1.00 0.00 C ATOM 536 O LEU A 34 -3.259 -11.269 -0.312 1.00 0.00 O ATOM 537 CB LEU A 34 -2.558 -8.298 0.894 1.00 0.00 C ATOM 538 CG LEU A 34 -1.265 -8.172 1.704 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.834 -9.553 2.206 1.00 0.00 C ATOM 540 CD2 LEU A 34 -0.164 -7.585 0.815 1.00 0.00 C ATOM 0 H LEU A 34 -2.454 -7.196 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.342 -9.615 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.948 -7.308 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.320 -8.808 1.484 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.435 -7.516 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.087 -9.460 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.617 -9.971 2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.664 -10.213 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.758 -7.494 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.004 -8.242 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.469 -6.600 0.460 1.00 0.00 H new ATOM 552 N ALA A 35 -4.511 -9.611 -1.188 1.00 0.00 N ATOM 553 CA ALA A 35 -5.648 -10.484 -1.460 1.00 0.00 C ATOM 554 C ALA A 35 -5.279 -11.537 -2.499 1.00 0.00 C ATOM 555 O ALA A 35 -5.705 -12.689 -2.408 1.00 0.00 O ATOM 556 CB ALA A 35 -6.830 -9.656 -1.966 1.00 0.00 C ATOM 0 H ALA A 35 -4.648 -8.636 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.926 -10.987 -0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.675 -10.314 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.112 -8.924 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.546 -9.139 -2.883 1.00 0.00 H new ATOM 562 N LEU A 36 -4.483 -11.135 -3.484 1.00 0.00 N ATOM 563 CA LEU A 36 -4.061 -12.054 -4.537 1.00 0.00 C ATOM 564 C LEU A 36 -3.213 -13.178 -3.955 1.00 0.00 C ATOM 565 O LEU A 36 -3.417 -14.350 -4.276 1.00 0.00 O ATOM 566 CB LEU A 36 -3.256 -11.299 -5.593 1.00 0.00 C ATOM 567 CG LEU A 36 -3.881 -11.528 -6.972 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.108 -10.731 -8.025 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.821 -13.018 -7.317 1.00 0.00 C ATOM 0 H LEU A 36 -4.119 -10.187 -3.576 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.950 -12.486 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.241 -10.234 -5.361 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.221 -11.641 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.920 -11.198 -6.958 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.554 -10.895 -9.006 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.149 -9.670 -7.781 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.069 -11.060 -8.040 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.266 -13.182 -8.299 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.782 -13.347 -7.330 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.373 -13.587 -6.569 1.00 0.00 H new ATOM 581 N LEU A 37 -2.263 -12.816 -3.100 1.00 0.00 N ATOM 582 CA LEU A 37 -1.392 -13.807 -2.481 1.00 0.00 C ATOM 583 C LEU A 37 -2.201 -14.787 -1.642 1.00 0.00 C ATOM 584 O LEU A 37 -1.999 -15.999 -1.720 1.00 0.00 O ATOM 585 CB LEU A 37 -0.354 -13.107 -1.596 1.00 0.00 C ATOM 586 CG LEU A 37 1.017 -13.145 -2.276 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.934 -12.105 -1.635 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.628 -14.540 -2.104 1.00 0.00 C ATOM 0 H LEU A 37 -2.078 -11.852 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.885 -14.361 -3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.653 -12.074 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.302 -13.597 -0.624 1.00 0.00 H new ATOM 0 HG LEU A 37 0.905 -12.923 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.910 -12.133 -2.120 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.498 -11.113 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.049 -12.326 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.605 -14.572 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.741 -14.759 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.974 -15.283 -2.560 1.00 0.00 H new ATOM 600 N SER A 38 -3.119 -14.256 -0.845 1.00 0.00 N ATOM 601 CA SER A 38 -3.957 -15.097 0.003 1.00 0.00 C ATOM 602 C SER A 38 -4.734 -16.103 -0.838 1.00 0.00 C ATOM 603 O SER A 38 -4.758 -17.296 -0.531 1.00 0.00 O ATOM 604 CB SER A 38 -4.935 -14.228 0.795 1.00 0.00 C ATOM 605 OG SER A 38 -5.725 -15.059 1.637 1.00 0.00 O ATOM 0 H SER A 38 -3.302 -13.256 -0.767 1.00 0.00 H new ATOM 0 HA SER A 38 -3.312 -15.641 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.389 -13.498 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.575 -13.667 0.114 1.00 0.00 H new ATOM 0 HG SER A 38 -6.352 -14.505 2.148 1.00 0.00 H new ATOM 611 N HIS A 39 -5.367 -15.615 -1.900 1.00 0.00 N ATOM 612 CA HIS A 39 -6.143 -16.481 -2.779 1.00 0.00 C ATOM 613 C HIS A 39 -5.255 -17.563 -3.385 1.00 0.00 C ATOM 614 O HIS A 39 -5.577 -18.749 -3.330 1.00 0.00 O ATOM 615 CB HIS A 39 -6.779 -15.655 -3.898 1.00 0.00 C ATOM 616 CG HIS A 39 -8.042 -15.014 -3.394 1.00 0.00 C ATOM 617 ND1 HIS A 39 -8.160 -14.530 -2.100 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.253 -14.770 -3.995 1.00 0.00 C ATOM 619 CE1 HIS A 39 -9.399 -14.024 -1.966 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.108 -14.146 -3.092 1.00 0.00 N ATOM 0 H HIS A 39 -5.358 -14.632 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.926 -16.957 -2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.082 -14.890 -4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.999 -16.292 -4.755 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.503 -15.024 -5.014 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.775 -13.574 -1.059 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.069 -13.846 -3.255 1.00 0.00 H new ATOM 628 N ARG A 40 -4.134 -17.146 -3.967 1.00 0.00 N ATOM 629 CA ARG A 40 -3.207 -18.089 -4.581 1.00 0.00 C ATOM 630 C ARG A 40 -2.832 -19.189 -3.594 1.00 0.00 C ATOM 631 O ARG A 40 -2.690 -20.352 -3.972 1.00 0.00 O ATOM 632 CB ARG A 40 -1.945 -17.355 -5.037 1.00 0.00 C ATOM 633 CG ARG A 40 -1.184 -18.224 -6.042 1.00 0.00 C ATOM 634 CD ARG A 40 0.067 -17.483 -6.516 1.00 0.00 C ATOM 635 NE ARG A 40 0.682 -18.193 -7.630 1.00 0.00 N ATOM 636 CZ ARG A 40 1.456 -17.559 -8.505 1.00 0.00 C ATOM 637 NH1 ARG A 40 1.676 -16.279 -8.375 1.00 0.00 N ATOM 638 NH2 ARG A 40 1.996 -18.217 -9.495 1.00 0.00 N ATOM 0 H ARG A 40 -3.848 -16.169 -4.026 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.694 -18.543 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.211 -16.401 -5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.311 -17.132 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.905 -19.172 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.824 -18.459 -6.892 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.196 -16.470 -6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.778 -17.394 -5.695 1.00 0.00 H new ATOM 0 HE ARG A 40 0.516 -19.193 -7.740 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.254 -15.765 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.270 -15.793 -9.047 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.824 -19.217 -9.597 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.590 -17.731 -10.167 1.00 0.00 H new ATOM 652 N ARG A 41 -2.676 -18.815 -2.328 1.00 0.00 N ATOM 653 CA ARG A 41 -2.318 -19.780 -1.296 1.00 0.00 C ATOM 654 C ARG A 41 -3.420 -20.822 -1.130 1.00 0.00 C ATOM 655 O ARG A 41 -3.164 -22.025 -1.177 1.00 0.00 O ATOM 656 CB ARG A 41 -2.089 -19.060 0.034 1.00 0.00 C ATOM 657 CG ARG A 41 -1.172 -19.903 0.921 1.00 0.00 C ATOM 658 CD ARG A 41 -1.470 -19.608 2.392 1.00 0.00 C ATOM 659 NE ARG A 41 -1.412 -18.171 2.640 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.249 -17.546 2.785 1.00 0.00 C ATOM 661 NH1 ARG A 41 0.867 -18.215 2.708 1.00 0.00 N ATOM 662 NH2 ARG A 41 -0.223 -16.259 3.006 1.00 0.00 N ATOM 0 H ARG A 41 -2.791 -17.858 -1.994 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.400 -20.284 -1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.642 -18.082 -0.143 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.041 -18.890 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.322 -20.963 0.714 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.128 -19.680 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.457 -19.990 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.749 -20.123 3.027 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.279 -17.638 2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.848 -19.220 2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.759 -17.733 2.820 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.096 -15.734 3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.670 -15.779 3.117 1.00 0.00 H new ATOM 676 N ALA A 42 -4.647 -20.350 -0.937 1.00 0.00 N ATOM 677 CA ALA A 42 -5.782 -21.251 -0.766 1.00 0.00 C ATOM 678 C ALA A 42 -5.972 -22.114 -2.010 1.00 0.00 C ATOM 679 O ALA A 42 -6.392 -23.268 -1.920 1.00 0.00 O ATOM 680 CB ALA A 42 -7.054 -20.445 -0.500 1.00 0.00 C ATOM 0 H ALA A 42 -4.880 -19.358 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.582 -21.901 0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.896 -21.125 -0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.927 -19.853 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.247 -19.781 -1.343 1.00 0.00 H new ATOM 686 N LEU A 43 -5.661 -21.547 -3.170 1.00 0.00 N ATOM 687 CA LEU A 43 -5.803 -22.274 -4.426 1.00 0.00 C ATOM 688 C LEU A 43 -4.882 -23.490 -4.450 1.00 0.00 C ATOM 689 O LEU A 43 -5.286 -24.579 -4.859 1.00 0.00 O ATOM 690 CB LEU A 43 -5.466 -21.353 -5.603 1.00 0.00 C ATOM 691 CG LEU A 43 -6.725 -21.105 -6.434 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.780 -20.411 -5.571 1.00 0.00 C ATOM 693 CD2 LEU A 43 -6.379 -20.215 -7.630 1.00 0.00 C ATOM 0 H LEU A 43 -5.312 -20.594 -3.267 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.835 -22.613 -4.513 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.068 -20.407 -5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.692 -21.806 -6.223 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.118 -22.057 -6.790 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.677 -20.235 -6.165 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.027 -21.044 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.389 -19.459 -5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.276 -20.038 -8.223 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.986 -19.263 -7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.628 -20.710 -8.246 1.00 0.00 H new ATOM 705 N LYS A 44 -3.645 -23.298 -4.005 1.00 0.00 N ATOM 706 CA LYS A 44 -2.677 -24.388 -3.980 1.00 0.00 C ATOM 707 C LYS A 44 -3.107 -25.464 -2.989 1.00 0.00 C ATOM 708 O LYS A 44 -2.949 -26.657 -3.244 1.00 0.00 O ATOM 709 CB LYS A 44 -1.298 -23.851 -3.586 1.00 0.00 C ATOM 710 CG LYS A 44 -0.223 -24.858 -3.998 1.00 0.00 C ATOM 711 CD LYS A 44 1.159 -24.298 -3.654 1.00 0.00 C ATOM 712 CE LYS A 44 1.863 -25.238 -2.674 1.00 0.00 C ATOM 713 NZ LYS A 44 3.260 -24.769 -2.453 1.00 0.00 N ATOM 0 H LYS A 44 -3.291 -22.406 -3.660 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.626 -24.827 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.117 -22.891 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.257 -23.678 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.381 -25.806 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.289 -25.060 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.754 -24.189 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.061 -23.305 -3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.323 -25.265 -1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.867 -26.254 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.739 -25.408 -1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.772 -24.765 -3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.245 -23.806 -2.060 1.00 0.00 H new ATOM 727 N GLN A 45 -3.654 -25.035 -1.856 1.00 0.00 N ATOM 728 CA GLN A 45 -4.105 -25.971 -0.833 1.00 0.00 C ATOM 729 C GLN A 45 -5.263 -26.816 -1.353 1.00 0.00 C ATOM 730 O GLN A 45 -5.381 -27.995 -1.022 1.00 0.00 O ATOM 731 CB GLN A 45 -4.547 -25.207 0.417 1.00 0.00 C ATOM 732 CG GLN A 45 -3.820 -25.766 1.643 1.00 0.00 C ATOM 733 CD GLN A 45 -2.328 -25.463 1.550 1.00 0.00 C ATOM 734 OE1 GLN A 45 -1.930 -24.368 0.962 1.00 0.00 O flip ATOM 735 NE2 GLN A 45 -1.504 -26.245 2.023 1.00 0.00 N flip ATOM 0 H GLN A 45 -3.795 -24.052 -1.624 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.275 -26.630 -0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.327 -24.145 0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.625 -25.297 0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.232 -25.327 2.552 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.977 -26.843 1.709 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.818 -27.100 2.482 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.507 -26.038 1.956 1.00 0.00 H new ATOM 744 N LYS A 46 -6.117 -26.204 -2.167 1.00 0.00 N ATOM 745 CA LYS A 46 -7.263 -26.909 -2.727 1.00 0.00 C ATOM 746 C LYS A 46 -6.806 -27.969 -3.724 1.00 0.00 C ATOM 747 O LYS A 46 -7.373 -29.059 -3.790 1.00 0.00 O ATOM 748 CB LYS A 46 -8.197 -25.919 -3.423 1.00 0.00 C ATOM 749 CG LYS A 46 -9.360 -26.678 -4.064 1.00 0.00 C ATOM 750 CD LYS A 46 -10.458 -25.688 -4.463 1.00 0.00 C ATOM 751 CE LYS A 46 -11.599 -25.753 -3.447 1.00 0.00 C ATOM 752 NZ LYS A 46 -12.240 -27.098 -3.507 1.00 0.00 N ATOM 0 H LYS A 46 -6.038 -25.228 -2.452 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.797 -27.399 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.575 -25.193 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.651 -25.360 -4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.012 -27.225 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.756 -27.415 -3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.053 -24.677 -4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.831 -25.925 -5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.218 -25.564 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.335 -24.978 -3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -13.245 -27.015 -3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.158 -27.479 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.765 -27.739 -2.840 1.00 0.00 H new