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 -58:sc= -0.0145 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.43) 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 -3.727 6.855 0.382 1.00 0.00 N ATOM 361 CA LEU A 24 -4.815 5.890 0.293 1.00 0.00 C ATOM 362 C LEU A 24 -4.622 4.973 -0.910 1.00 0.00 C ATOM 363 O LEU A 24 -4.907 3.777 -0.843 1.00 0.00 O ATOM 364 CB LEU A 24 -6.155 6.622 0.167 1.00 0.00 C ATOM 365 CG LEU A 24 -7.199 5.933 1.050 1.00 0.00 C ATOM 366 CD1 LEU A 24 -6.998 6.349 2.510 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.600 6.343 0.592 1.00 0.00 C ATOM 0 HA LEU A 24 -4.814 5.286 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.042 7.664 0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.485 6.622 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.087 4.852 0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.743 5.856 3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.000 6.057 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.108 7.430 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.345 5.854 1.219 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.708 7.424 0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.746 6.043 -0.446 1.00 0.00 H new ATOM 379 N VAL A 25 -4.143 5.542 -2.009 1.00 0.00 N ATOM 380 CA VAL A 25 -3.919 4.766 -3.224 1.00 0.00 C ATOM 381 C VAL A 25 -2.911 3.651 -2.972 1.00 0.00 C ATOM 382 O VAL A 25 -3.104 2.517 -3.412 1.00 0.00 O ATOM 383 CB VAL A 25 -3.407 5.681 -4.339 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.775 4.832 -5.445 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.577 6.480 -4.919 1.00 0.00 C ATOM 0 H VAL A 25 -3.903 6.531 -2.085 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.866 4.319 -3.527 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.662 6.366 -3.934 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.410 5.483 -6.240 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.943 4.260 -5.034 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.521 4.148 -5.850 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.214 7.132 -5.713 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.321 5.794 -5.324 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.031 7.084 -4.133 1.00 0.00 H new ATOM 395 N VAL A 26 -1.837 3.980 -2.263 1.00 0.00 N ATOM 396 CA VAL A 26 -0.805 2.997 -1.958 1.00 0.00 C ATOM 397 C VAL A 26 -1.363 1.891 -1.069 1.00 0.00 C ATOM 398 O VAL A 26 -1.096 0.710 -1.291 1.00 0.00 O ATOM 399 CB VAL A 26 0.372 3.677 -1.255 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.438 2.634 -0.918 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.972 4.741 -2.175 1.00 0.00 C ATOM 0 H VAL A 26 -1.659 4.913 -1.891 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.463 2.555 -2.894 1.00 0.00 H new ATOM 0 HB VAL A 26 0.022 4.148 -0.336 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.276 3.119 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.011 1.877 -0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.788 2.162 -1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.810 5.225 -1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.321 4.272 -3.095 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.213 5.486 -2.413 1.00 0.00 H new ATOM 411 N ILE A 27 -2.141 2.282 -0.066 1.00 0.00 N ATOM 412 CA ILE A 27 -2.734 1.313 0.848 1.00 0.00 C ATOM 413 C ILE A 27 -3.681 0.383 0.100 1.00 0.00 C ATOM 414 O ILE A 27 -3.704 -0.824 0.344 1.00 0.00 O ATOM 415 CB ILE A 27 -3.499 2.040 1.957 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.507 2.782 2.855 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.281 1.024 2.789 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.214 3.954 3.537 1.00 0.00 C ATOM 0 H ILE A 27 -2.374 3.255 0.134 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.933 0.720 1.289 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.193 2.754 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.100 2.103 3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.666 3.145 2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.825 1.542 3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.987 0.495 2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.589 0.309 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.507 4.483 4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.599 4.637 2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.040 3.579 4.141 1.00 0.00 H new ATOM 430 N LEU A 28 -4.464 0.951 -0.810 1.00 0.00 N ATOM 431 CA LEU A 28 -5.413 0.161 -1.585 1.00 0.00 C ATOM 432 C LEU A 28 -4.685 -0.903 -2.401 1.00 0.00 C ATOM 433 O LEU A 28 -5.068 -2.072 -2.399 1.00 0.00 O ATOM 434 CB LEU A 28 -6.208 1.071 -2.526 1.00 0.00 C ATOM 435 CG LEU A 28 -7.708 0.901 -2.267 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.074 1.570 -0.941 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.497 1.552 -3.402 1.00 0.00 C ATOM 0 H LEU A 28 -4.461 1.947 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.096 -0.331 -0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.919 2.111 -2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.979 0.826 -3.563 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.952 -0.160 -2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.141 1.450 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.510 1.106 -0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.831 2.632 -0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.565 1.432 -3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.255 2.614 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.235 1.076 -4.347 1.00 0.00 H new ATOM 449 N VAL A 29 -3.634 -0.488 -3.102 1.00 0.00 N ATOM 450 CA VAL A 29 -2.861 -1.415 -3.919 1.00 0.00 C ATOM 451 C VAL A 29 -2.234 -2.500 -3.050 1.00 0.00 C ATOM 452 O VAL A 29 -2.230 -3.676 -3.412 1.00 0.00 O ATOM 453 CB VAL A 29 -1.765 -0.660 -4.669 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.968 -1.639 -5.533 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.402 0.405 -5.565 1.00 0.00 C ATOM 0 H VAL A 29 -3.301 0.476 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.533 -1.885 -4.637 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.098 -0.183 -3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.186 -1.099 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.514 -2.399 -4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.635 -2.117 -6.251 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.621 0.944 -6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.069 -0.074 -6.282 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.970 1.104 -4.952 1.00 0.00 H new ATOM 465 N LEU A 30 -1.706 -2.096 -1.899 1.00 0.00 N ATOM 466 CA LEU A 30 -1.082 -3.045 -0.985 1.00 0.00 C ATOM 467 C LEU A 30 -2.088 -4.098 -0.535 1.00 0.00 C ATOM 468 O LEU A 30 -1.786 -5.293 -0.525 1.00 0.00 O ATOM 469 CB LEU A 30 -0.533 -2.305 0.240 1.00 0.00 C ATOM 470 CG LEU A 30 0.797 -2.929 0.663 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.919 -2.395 -0.232 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.090 -2.563 2.119 1.00 0.00 C ATOM 0 H LEU A 30 -1.697 -1.127 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.265 -3.541 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.393 -1.249 0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.249 -2.358 1.061 1.00 0.00 H new ATOM 0 HG LEU A 30 0.738 -4.013 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.868 -2.840 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.711 -2.654 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.979 -1.311 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.038 -3.007 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.149 -1.479 2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.291 -2.942 2.757 1.00 0.00 H new ATOM 484 N LEU A 31 -3.282 -3.649 -0.164 1.00 0.00 N ATOM 485 CA LEU A 31 -4.326 -4.562 0.283 1.00 0.00 C ATOM 486 C LEU A 31 -4.671 -5.562 -0.814 1.00 0.00 C ATOM 487 O LEU A 31 -4.904 -6.740 -0.546 1.00 0.00 O ATOM 488 CB LEU A 31 -5.580 -3.774 0.672 1.00 0.00 C ATOM 489 CG LEU A 31 -5.801 -3.876 2.181 1.00 0.00 C ATOM 490 CD1 LEU A 31 -4.599 -3.282 2.918 1.00 0.00 C ATOM 491 CD2 LEU A 31 -7.064 -3.101 2.563 1.00 0.00 C ATOM 0 H LEU A 31 -3.549 -2.665 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.956 -5.107 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.471 -2.730 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.447 -4.165 0.140 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.915 -4.924 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.759 -3.356 3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.698 -3.832 2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.483 -2.235 2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.223 -3.173 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.947 -2.054 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.922 -3.523 2.040 1.00 0.00 H new ATOM 503 N THR A 32 -4.701 -5.086 -2.051 1.00 0.00 N ATOM 504 CA THR A 32 -5.019 -5.948 -3.183 1.00 0.00 C ATOM 505 C THR A 32 -3.927 -6.993 -3.387 1.00 0.00 C ATOM 506 O THR A 32 -4.212 -8.164 -3.644 1.00 0.00 O ATOM 507 CB THR A 32 -5.168 -5.110 -4.454 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.915 -3.745 -4.152 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.590 -5.256 -5.002 1.00 0.00 C ATOM 0 H THR A 32 -4.511 -4.114 -2.296 1.00 0.00 H new ATOM 0 HA THR A 32 -5.959 -6.458 -2.972 1.00 0.00 H new ATOM 0 HB THR A 32 -4.455 -5.457 -5.202 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.540 -3.442 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.694 -4.658 -5.907 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.785 -6.303 -5.234 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.305 -4.911 -4.255 1.00 0.00 H new ATOM 517 N VAL A 33 -2.675 -6.565 -3.271 1.00 0.00 N ATOM 518 CA VAL A 33 -1.548 -7.473 -3.442 1.00 0.00 C ATOM 519 C VAL A 33 -1.651 -8.641 -2.465 1.00 0.00 C ATOM 520 O VAL A 33 -1.490 -9.800 -2.849 1.00 0.00 O ATOM 521 CB VAL A 33 -0.234 -6.725 -3.209 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.930 -7.718 -3.220 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.033 -5.693 -4.321 1.00 0.00 C ATOM 0 H VAL A 33 -2.416 -5.601 -3.061 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.568 -7.861 -4.460 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.270 -6.220 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.866 -7.184 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.787 -8.455 -2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.967 -8.224 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.903 -5.159 -4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.003 -6.200 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.861 -4.984 -4.314 1.00 0.00 H new ATOM 533 N LEU A 34 -1.923 -8.327 -1.203 1.00 0.00 N ATOM 534 CA LEU A 34 -2.051 -9.360 -0.181 1.00 0.00 C ATOM 535 C LEU A 34 -3.262 -10.243 -0.462 1.00 0.00 C ATOM 536 O LEU A 34 -3.253 -11.436 -0.159 1.00 0.00 O ATOM 537 CB LEU A 34 -2.196 -8.714 1.197 1.00 0.00 C ATOM 538 CG LEU A 34 -0.818 -8.291 1.710 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.968 -7.101 2.662 1.00 0.00 C ATOM 540 CD2 LEU A 34 -0.166 -9.459 2.457 1.00 0.00 C ATOM 0 H LEU A 34 -2.058 -7.374 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.153 -9.978 -0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.855 -7.848 1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.655 -9.416 1.893 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.192 -8.005 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.014 -6.801 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.429 -6.267 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.596 -7.387 3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.815 -9.155 2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.793 -9.747 3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.056 -10.307 1.781 1.00 0.00 H new ATOM 552 N ALA A 35 -4.302 -9.648 -1.041 1.00 0.00 N ATOM 553 CA ALA A 35 -5.516 -10.392 -1.355 1.00 0.00 C ATOM 554 C ALA A 35 -5.245 -11.420 -2.450 1.00 0.00 C ATOM 555 O ALA A 35 -5.717 -12.555 -2.380 1.00 0.00 O ATOM 556 CB ALA A 35 -6.612 -9.430 -1.813 1.00 0.00 C ATOM 0 H ALA A 35 -4.328 -8.662 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.845 -10.914 -0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.516 -9.993 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.824 -8.715 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.278 -8.895 -2.702 1.00 0.00 H new ATOM 562 N LEU A 36 -4.484 -11.013 -3.460 1.00 0.00 N ATOM 563 CA LEU A 36 -4.157 -11.908 -4.564 1.00 0.00 C ATOM 564 C LEU A 36 -3.343 -13.097 -4.065 1.00 0.00 C ATOM 565 O LEU A 36 -3.557 -14.231 -4.494 1.00 0.00 O ATOM 566 CB LEU A 36 -3.363 -11.152 -5.631 1.00 0.00 C ATOM 567 CG LEU A 36 -3.854 -11.562 -7.021 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.051 -10.815 -8.088 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.666 -13.070 -7.205 1.00 0.00 C ATOM 0 H LEU A 36 -4.085 -10.077 -3.537 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.087 -12.276 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.482 -10.077 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.300 -11.370 -5.531 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.910 -11.312 -7.120 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.401 -11.107 -9.078 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.185 -9.741 -7.958 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.994 -11.064 -7.989 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.016 -13.362 -8.195 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.610 -13.320 -7.105 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.238 -13.603 -6.446 1.00 0.00 H new ATOM 581 N LEU A 37 -2.407 -12.829 -3.160 1.00 0.00 N ATOM 582 CA LEU A 37 -1.567 -13.885 -2.610 1.00 0.00 C ATOM 583 C LEU A 37 -2.414 -14.905 -1.858 1.00 0.00 C ATOM 584 O LEU A 37 -2.188 -16.112 -1.965 1.00 0.00 O ATOM 585 CB LEU A 37 -0.526 -13.284 -1.664 1.00 0.00 C ATOM 586 CG LEU A 37 0.819 -13.988 -1.863 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.864 -13.369 -0.937 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.668 -15.478 -1.541 1.00 0.00 C ATOM 0 H LEU A 37 -2.213 -11.897 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.060 -14.388 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.420 -12.216 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.855 -13.392 -0.630 1.00 0.00 H new ATOM 0 HG LEU A 37 1.139 -13.870 -2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.821 -13.872 -1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.973 -12.309 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.546 -13.484 0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.625 -15.980 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.346 -15.596 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.075 -15.920 -2.205 1.00 0.00 H new ATOM 600 N SER A 38 -3.386 -14.416 -1.096 1.00 0.00 N ATOM 601 CA SER A 38 -4.258 -15.296 -0.329 1.00 0.00 C ATOM 602 C SER A 38 -5.037 -16.222 -1.258 1.00 0.00 C ATOM 603 O SER A 38 -5.177 -17.414 -0.989 1.00 0.00 O ATOM 604 CB SER A 38 -5.236 -14.465 0.502 1.00 0.00 C ATOM 605 OG SER A 38 -5.431 -15.092 1.764 1.00 0.00 O ATOM 0 H SER A 38 -3.589 -13.422 -0.993 1.00 0.00 H new ATOM 0 HA SER A 38 -3.640 -15.901 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.848 -13.456 0.640 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.188 -14.371 -0.021 1.00 0.00 H new ATOM 0 HG SER A 38 -6.056 -14.561 2.300 1.00 0.00 H new ATOM 611 N HIS A 39 -5.540 -15.663 -2.354 1.00 0.00 N ATOM 612 CA HIS A 39 -6.304 -16.449 -3.317 1.00 0.00 C ATOM 613 C HIS A 39 -5.446 -17.568 -3.898 1.00 0.00 C ATOM 614 O HIS A 39 -5.863 -18.725 -3.946 1.00 0.00 O ATOM 615 CB HIS A 39 -6.803 -15.547 -4.448 1.00 0.00 C ATOM 616 CG HIS A 39 -8.306 -15.499 -4.425 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.082 -16.644 -4.315 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.191 -14.452 -4.497 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.371 -16.262 -4.324 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.495 -14.937 -4.433 1.00 0.00 N ATOM 0 H HIS A 39 -5.434 -14.678 -2.596 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.156 -16.891 -2.801 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.395 -14.543 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.455 -15.925 -5.409 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.918 -13.411 -4.589 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.205 -16.944 -4.252 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.359 -14.396 -4.463 1.00 0.00 H new ATOM 628 N ARG A 40 -4.242 -17.215 -4.340 1.00 0.00 N ATOM 629 CA ARG A 40 -3.333 -18.199 -4.917 1.00 0.00 C ATOM 630 C ARG A 40 -3.023 -19.299 -3.907 1.00 0.00 C ATOM 631 O ARG A 40 -3.064 -20.486 -4.234 1.00 0.00 O ATOM 632 CB ARG A 40 -2.032 -17.517 -5.347 1.00 0.00 C ATOM 633 CG ARG A 40 -2.209 -16.916 -6.743 1.00 0.00 C ATOM 634 CD ARG A 40 -1.810 -17.947 -7.799 1.00 0.00 C ATOM 635 NE ARG A 40 -1.992 -17.395 -9.137 1.00 0.00 N ATOM 636 CZ ARG A 40 -1.061 -16.627 -9.695 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.035 -16.353 -9.045 1.00 0.00 N ATOM 638 NH2 ARG A 40 -1.248 -16.146 -10.895 1.00 0.00 N ATOM 0 H ARG A 40 -3.876 -16.263 -4.310 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.815 -18.646 -5.787 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.765 -16.737 -4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.215 -18.238 -5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.245 -16.612 -6.890 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.596 -16.020 -6.845 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.770 -18.240 -7.657 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.413 -18.848 -7.684 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.847 -17.602 -9.653 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.179 -16.728 -8.107 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.749 -15.764 -9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.107 -16.360 -11.402 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.535 -15.557 -11.325 1.00 0.00 H new ATOM 652 N ARG A 41 -2.714 -18.898 -2.678 1.00 0.00 N ATOM 653 CA ARG A 41 -2.399 -19.860 -1.628 1.00 0.00 C ATOM 654 C ARG A 41 -3.529 -20.871 -1.471 1.00 0.00 C ATOM 655 O ARG A 41 -3.287 -22.070 -1.322 1.00 0.00 O ATOM 656 CB ARG A 41 -2.176 -19.130 -0.302 1.00 0.00 C ATOM 657 CG ARG A 41 -0.977 -19.744 0.422 1.00 0.00 C ATOM 658 CD ARG A 41 -0.818 -19.086 1.795 1.00 0.00 C ATOM 659 NE ARG A 41 0.592 -18.836 2.075 1.00 0.00 N ATOM 660 CZ ARG A 41 0.970 -18.198 3.177 1.00 0.00 C ATOM 661 NH1 ARG A 41 0.075 -17.782 4.030 1.00 0.00 N ATOM 662 NH2 ARG A 41 2.237 -17.985 3.405 1.00 0.00 N ATOM 0 H ARG A 41 -2.675 -17.921 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.489 -20.391 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.001 -18.070 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.068 -19.204 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.119 -20.819 0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.071 -19.603 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.373 -18.149 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.240 -19.730 2.566 1.00 0.00 H new ATOM 0 HE ARG A 41 1.299 -19.156 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.916 -17.947 3.851 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.366 -17.292 4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.937 -18.308 2.737 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.528 -17.495 4.251 1.00 0.00 H new ATOM 676 N ALA A 42 -4.763 -20.381 -1.509 1.00 0.00 N ATOM 677 CA ALA A 42 -5.925 -21.252 -1.372 1.00 0.00 C ATOM 678 C ALA A 42 -6.005 -22.224 -2.547 1.00 0.00 C ATOM 679 O ALA A 42 -6.256 -23.414 -2.363 1.00 0.00 O ATOM 680 CB ALA A 42 -7.204 -20.414 -1.316 1.00 0.00 C ATOM 0 H ALA A 42 -4.984 -19.393 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.823 -21.820 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.066 -21.073 -1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.160 -19.739 -0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.298 -19.832 -2.233 1.00 0.00 H new ATOM 686 N LEU A 43 -5.786 -21.708 -3.751 1.00 0.00 N ATOM 687 CA LEU A 43 -5.837 -22.541 -4.947 1.00 0.00 C ATOM 688 C LEU A 43 -4.884 -23.724 -4.817 1.00 0.00 C ATOM 689 O LEU A 43 -5.195 -24.834 -5.250 1.00 0.00 O ATOM 690 CB LEU A 43 -5.460 -21.711 -6.177 1.00 0.00 C ATOM 691 CG LEU A 43 -6.712 -21.434 -7.012 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.731 -20.665 -6.167 1.00 0.00 C ATOM 693 CD2 LEU A 43 -6.333 -20.597 -8.236 1.00 0.00 C ATOM 0 H LEU A 43 -5.573 -20.726 -3.925 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.853 -22.919 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.001 -20.772 -5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.722 -22.244 -6.776 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.148 -22.379 -7.336 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.623 -20.468 -6.762 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.002 -21.259 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.295 -19.720 -5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.224 -20.399 -8.832 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.897 -19.653 -7.910 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.607 -21.142 -8.839 1.00 0.00 H new ATOM 705 N LYS A 44 -3.724 -23.479 -4.218 1.00 0.00 N ATOM 706 CA LYS A 44 -2.733 -24.532 -4.035 1.00 0.00 C ATOM 707 C LYS A 44 -3.233 -25.575 -3.041 1.00 0.00 C ATOM 708 O LYS A 44 -3.208 -26.773 -3.318 1.00 0.00 O ATOM 709 CB LYS A 44 -1.419 -23.932 -3.529 1.00 0.00 C ATOM 710 CG LYS A 44 -0.286 -24.940 -3.727 1.00 0.00 C ATOM 711 CD LYS A 44 0.541 -24.544 -4.952 1.00 0.00 C ATOM 712 CE LYS A 44 1.493 -25.685 -5.317 1.00 0.00 C ATOM 713 NZ LYS A 44 2.685 -25.133 -6.019 1.00 0.00 N ATOM 0 H LYS A 44 -3.448 -22.567 -3.853 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.565 -25.016 -4.997 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.197 -23.010 -4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.508 -23.672 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.348 -24.969 -2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.695 -25.942 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.117 -24.323 -5.792 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.107 -23.636 -4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.802 -26.217 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.984 -26.407 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.332 -25.909 -6.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.382 -24.644 -6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.175 -24.460 -5.395 1.00 0.00 H new ATOM 727 N GLN A 45 -3.690 -25.109 -1.883 1.00 0.00 N ATOM 728 CA GLN A 45 -4.194 -26.013 -0.854 1.00 0.00 C ATOM 729 C GLN A 45 -5.375 -26.822 -1.382 1.00 0.00 C ATOM 730 O GLN A 45 -5.601 -27.955 -0.959 1.00 0.00 O ATOM 731 CB GLN A 45 -4.628 -25.213 0.376 1.00 0.00 C ATOM 732 CG GLN A 45 -3.437 -24.416 0.913 1.00 0.00 C ATOM 733 CD GLN A 45 -2.932 -25.042 2.208 1.00 0.00 C ATOM 734 OE1 GLN A 45 -2.272 -26.082 2.180 1.00 0.00 O ATOM 735 NE2 GLN A 45 -3.203 -24.468 3.347 1.00 0.00 N ATOM 0 H GLN A 45 -3.722 -24.120 -1.634 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.394 -26.700 -0.577 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.443 -24.538 0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.006 -25.886 1.146 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.638 -24.398 0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.731 -23.382 1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.750 -23.607 3.367 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.868 -24.880 4.218 1.00 0.00 H new ATOM 744 N LYS A 46 -6.123 -26.232 -2.308 1.00 0.00 N ATOM 745 CA LYS A 46 -7.277 -26.908 -2.889 1.00 0.00 C ATOM 746 C LYS A 46 -6.830 -28.076 -3.762 1.00 0.00 C ATOM 747 O LYS A 46 -7.366 -29.179 -3.660 1.00 0.00 O ATOM 748 CB LYS A 46 -8.092 -25.922 -3.730 1.00 0.00 C ATOM 749 CG LYS A 46 -9.204 -25.318 -2.871 1.00 0.00 C ATOM 750 CD LYS A 46 -9.737 -24.051 -3.542 1.00 0.00 C ATOM 751 CE LYS A 46 -10.821 -23.421 -2.665 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.855 -21.950 -2.897 1.00 0.00 N ATOM 0 H LYS A 46 -5.953 -25.294 -2.670 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.896 -27.291 -2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.445 -25.133 -4.114 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.520 -26.431 -4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.010 -26.040 -2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.823 -25.083 -1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.925 -23.342 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.144 -24.292 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.792 -23.859 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.620 -23.630 -1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.592 -21.521 -2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.931 -21.539 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.066 -21.761 -3.898 1.00 0.00 H new