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 81:sc= 0.989 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.289 K(o=-0.29,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0.126 X(o=0.13,f=-0.053) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.730 6.832 0.534 1.00 0.00 N ATOM 361 CA LEU A 24 -4.781 5.826 0.471 1.00 0.00 C ATOM 362 C LEU A 24 -4.543 4.877 -0.698 1.00 0.00 C ATOM 363 O LEU A 24 -4.697 3.663 -0.567 1.00 0.00 O ATOM 364 CB LEU A 24 -6.143 6.503 0.314 1.00 0.00 C ATOM 365 CG LEU A 24 -7.244 5.550 0.779 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.516 5.770 2.269 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.522 5.823 -0.017 1.00 0.00 C ATOM 0 HA LEU A 24 -4.767 5.253 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.173 7.423 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.304 6.781 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.925 4.520 0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.301 5.090 2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.606 5.577 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.835 6.799 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.308 5.144 0.313 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.839 6.853 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.330 5.667 -1.078 1.00 0.00 H new ATOM 379 N VAL A 25 -4.166 5.440 -1.841 1.00 0.00 N ATOM 380 CA VAL A 25 -3.908 4.633 -3.028 1.00 0.00 C ATOM 381 C VAL A 25 -2.842 3.582 -2.737 1.00 0.00 C ATOM 382 O VAL A 25 -3.005 2.409 -3.071 1.00 0.00 O ATOM 383 CB VAL A 25 -3.447 5.528 -4.179 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.876 4.662 -5.303 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.637 6.331 -4.708 1.00 0.00 C ATOM 0 H VAL A 25 -4.033 6.443 -1.971 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.832 4.129 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.677 6.212 -3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.548 5.300 -6.123 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.028 4.090 -4.927 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.645 3.978 -5.661 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.309 6.969 -5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.407 5.647 -5.065 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.044 6.949 -3.908 1.00 0.00 H new ATOM 395 N VAL A 26 -1.750 4.013 -2.113 1.00 0.00 N ATOM 396 CA VAL A 26 -0.662 3.099 -1.780 1.00 0.00 C ATOM 397 C VAL A 26 -1.183 1.930 -0.950 1.00 0.00 C ATOM 398 O VAL A 26 -0.864 0.772 -1.222 1.00 0.00 O ATOM 399 CB VAL A 26 0.422 3.841 -0.999 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.505 2.852 -0.560 1.00 0.00 C ATOM 401 CG2 VAL A 26 1.047 4.918 -1.889 1.00 0.00 C ATOM 0 H VAL A 26 -1.595 4.981 -1.830 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.239 2.712 -2.707 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.022 4.308 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.278 3.382 -0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.062 2.085 0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.948 2.384 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.820 5.447 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.489 4.451 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.277 5.624 -2.201 1.00 0.00 H new ATOM 411 N ILE A 27 -1.983 2.244 0.064 1.00 0.00 N ATOM 412 CA ILE A 27 -2.542 1.211 0.930 1.00 0.00 C ATOM 413 C ILE A 27 -3.444 0.277 0.131 1.00 0.00 C ATOM 414 O ILE A 27 -3.413 -0.940 0.315 1.00 0.00 O ATOM 415 CB ILE A 27 -3.344 1.857 2.062 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.391 2.597 3.003 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.089 0.773 2.843 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.153 3.699 3.741 1.00 0.00 C ATOM 0 H ILE A 27 -2.257 3.196 0.305 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.721 0.632 1.353 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.062 2.561 1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.956 1.900 3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.566 3.028 2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.660 1.233 3.649 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.767 0.244 2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.371 0.069 3.263 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.473 4.225 4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.567 4.402 3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.963 3.256 4.321 1.00 0.00 H new ATOM 430 N LEU A 28 -4.248 0.855 -0.755 1.00 0.00 N ATOM 431 CA LEU A 28 -5.156 0.064 -1.578 1.00 0.00 C ATOM 432 C LEU A 28 -4.377 -0.910 -2.455 1.00 0.00 C ATOM 433 O LEU A 28 -4.745 -2.078 -2.582 1.00 0.00 O ATOM 434 CB LEU A 28 -5.998 0.989 -2.462 1.00 0.00 C ATOM 435 CG LEU A 28 -7.477 0.837 -2.099 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.303 1.856 -2.886 1.00 0.00 C ATOM 437 CD2 LEU A 28 -7.947 -0.578 -2.448 1.00 0.00 C ATOM 0 H LEU A 28 -4.290 1.861 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.811 -0.505 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.684 2.024 -2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.844 0.744 -3.513 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.607 1.010 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.356 1.748 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.970 2.864 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.172 1.683 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.000 -0.686 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.816 -0.752 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.360 -1.305 -1.887 1.00 0.00 H new ATOM 449 N VAL A 29 -3.298 -0.422 -3.058 1.00 0.00 N ATOM 450 CA VAL A 29 -2.472 -1.256 -3.922 1.00 0.00 C ATOM 451 C VAL A 29 -1.881 -2.420 -3.134 1.00 0.00 C ATOM 452 O VAL A 29 -1.873 -3.559 -3.602 1.00 0.00 O ATOM 453 CB VAL A 29 -1.341 -0.424 -4.527 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.387 -1.340 -5.296 1.00 0.00 C ATOM 455 CG2 VAL A 29 -1.929 0.615 -5.484 1.00 0.00 C ATOM 0 H VAL A 29 -2.977 0.542 -2.965 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.099 -1.651 -4.721 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.796 0.081 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.419 -0.746 -5.727 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.032 -2.082 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.932 -1.846 -6.093 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.123 1.209 -5.916 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.474 0.109 -6.281 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.609 1.269 -4.938 1.00 0.00 H new ATOM 465 N LEU A 30 -1.383 -2.125 -1.937 1.00 0.00 N ATOM 466 CA LEU A 30 -0.789 -3.158 -1.097 1.00 0.00 C ATOM 467 C LEU A 30 -1.832 -4.201 -0.716 1.00 0.00 C ATOM 468 O LEU A 30 -1.564 -5.402 -0.744 1.00 0.00 O ATOM 469 CB LEU A 30 -0.208 -2.532 0.173 1.00 0.00 C ATOM 470 CG LEU A 30 1.139 -3.181 0.499 1.00 0.00 C ATOM 471 CD1 LEU A 30 2.225 -2.579 -0.395 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.487 -2.922 1.966 1.00 0.00 C ATOM 0 H LEU A 30 -1.379 -1.189 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 30 0.008 -3.642 -1.661 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.081 -1.458 0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.899 -2.667 1.005 1.00 0.00 H new ATOM 0 HG LEU A 30 1.077 -4.255 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.185 -3.041 -0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.978 -2.761 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.287 -1.505 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.446 -3.384 2.199 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.549 -1.848 2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.714 -3.349 2.604 1.00 0.00 H new ATOM 484 N LEU A 31 -3.021 -3.735 -0.351 1.00 0.00 N ATOM 485 CA LEU A 31 -4.094 -4.640 0.039 1.00 0.00 C ATOM 486 C LEU A 31 -4.395 -5.621 -1.088 1.00 0.00 C ATOM 487 O LEU A 31 -4.509 -6.825 -0.863 1.00 0.00 O ATOM 488 CB LEU A 31 -5.359 -3.837 0.375 1.00 0.00 C ATOM 489 CG LEU A 31 -5.757 -4.062 1.837 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.062 -5.545 2.067 1.00 0.00 C ATOM 491 CD2 LEU A 31 -4.614 -3.618 2.757 1.00 0.00 C ATOM 0 H LEU A 31 -3.264 -2.745 -0.317 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.776 -5.199 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.183 -2.776 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.175 -4.138 -0.282 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.647 -3.475 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.345 -5.701 3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.882 -5.853 1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.177 -6.138 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.900 -3.779 3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.720 -4.199 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.409 -2.560 2.597 1.00 0.00 H new ATOM 503 N THR A 32 -4.520 -5.101 -2.301 1.00 0.00 N ATOM 504 CA THR A 32 -4.805 -5.949 -3.450 1.00 0.00 C ATOM 505 C THR A 32 -3.747 -7.036 -3.587 1.00 0.00 C ATOM 506 O THR A 32 -4.067 -8.203 -3.818 1.00 0.00 O ATOM 507 CB THR A 32 -4.837 -5.107 -4.722 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.190 -3.866 -4.482 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.289 -4.857 -5.137 1.00 0.00 C ATOM 0 H THR A 32 -4.430 -4.108 -2.514 1.00 0.00 H new ATOM 0 HA THR A 32 -5.777 -6.419 -3.300 1.00 0.00 H new ATOM 0 HB THR A 32 -4.321 -5.638 -5.522 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.219 -3.986 -4.544 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.309 -4.255 -6.046 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.784 -5.810 -5.322 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.809 -4.327 -4.339 1.00 0.00 H new ATOM 517 N VAL A 33 -2.484 -6.646 -3.448 1.00 0.00 N ATOM 518 CA VAL A 33 -1.384 -7.598 -3.560 1.00 0.00 C ATOM 519 C VAL A 33 -1.566 -8.744 -2.572 1.00 0.00 C ATOM 520 O VAL A 33 -1.518 -9.916 -2.947 1.00 0.00 O ATOM 521 CB VAL A 33 -0.053 -6.895 -3.284 1.00 0.00 C ATOM 522 CG1 VAL A 33 1.046 -7.939 -3.084 1.00 0.00 C ATOM 523 CG2 VAL A 33 0.306 -6.000 -4.472 1.00 0.00 C ATOM 0 H VAL A 33 -2.198 -5.685 -3.259 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.380 -8.001 -4.573 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.144 -6.288 -2.384 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.993 -7.437 -2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.792 -8.578 -2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.138 -8.548 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.254 -5.499 -4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.396 -6.609 -5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.476 -5.254 -4.615 1.00 0.00 H new ATOM 533 N LEU A 34 -1.776 -8.397 -1.307 1.00 0.00 N ATOM 534 CA LEU A 34 -1.965 -9.404 -0.272 1.00 0.00 C ATOM 535 C LEU A 34 -3.189 -10.260 -0.579 1.00 0.00 C ATOM 536 O LEU A 34 -3.226 -11.448 -0.256 1.00 0.00 O ATOM 537 CB LEU A 34 -2.138 -8.730 1.091 1.00 0.00 C ATOM 538 CG LEU A 34 -1.162 -9.345 2.098 1.00 0.00 C ATOM 539 CD1 LEU A 34 -1.318 -8.648 3.451 1.00 0.00 C ATOM 540 CD2 LEU A 34 -1.460 -10.840 2.261 1.00 0.00 C ATOM 0 H LEU A 34 -1.819 -7.433 -0.976 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.083 -10.044 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.958 -7.659 1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.163 -8.853 1.441 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.143 -9.216 1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.623 -9.086 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.103 -7.585 3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.339 -8.776 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.763 -11.274 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.480 -10.970 2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.349 -11.340 1.299 1.00 0.00 H new ATOM 552 N ALA A 35 -4.190 -9.651 -1.207 1.00 0.00 N ATOM 553 CA ALA A 35 -5.411 -10.368 -1.553 1.00 0.00 C ATOM 554 C ALA A 35 -5.115 -11.480 -2.553 1.00 0.00 C ATOM 555 O ALA A 35 -5.488 -12.635 -2.341 1.00 0.00 O ATOM 556 CB ALA A 35 -6.431 -9.401 -2.153 1.00 0.00 C ATOM 0 H ALA A 35 -4.180 -8.670 -1.485 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.819 -10.811 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.341 -9.944 -2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.665 -8.623 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.015 -8.945 -3.052 1.00 0.00 H new ATOM 562 N LEU A 36 -4.444 -11.125 -3.642 1.00 0.00 N ATOM 563 CA LEU A 36 -4.108 -12.106 -4.668 1.00 0.00 C ATOM 564 C LEU A 36 -3.250 -13.220 -4.080 1.00 0.00 C ATOM 565 O LEU A 36 -3.421 -14.391 -4.419 1.00 0.00 O ATOM 566 CB LEU A 36 -3.351 -11.430 -5.814 1.00 0.00 C ATOM 567 CG LEU A 36 -4.201 -11.473 -7.086 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.496 -10.684 -6.874 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.413 -10.856 -8.245 1.00 0.00 C ATOM 0 H LEU A 36 -4.124 -10.176 -3.837 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.034 -12.535 -5.049 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.122 -10.397 -5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.400 -11.935 -5.983 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.447 -12.509 -7.319 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.096 -10.719 -7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.059 -11.123 -6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.256 -9.647 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.017 -10.886 -9.152 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.166 -9.821 -8.007 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.494 -11.421 -8.402 1.00 0.00 H new ATOM 581 N LEU A 37 -2.326 -12.847 -3.202 1.00 0.00 N ATOM 582 CA LEU A 37 -1.445 -13.825 -2.574 1.00 0.00 C ATOM 583 C LEU A 37 -2.257 -14.874 -1.822 1.00 0.00 C ATOM 584 O LEU A 37 -2.024 -16.074 -1.963 1.00 0.00 O ATOM 585 CB LEU A 37 -0.489 -13.123 -1.604 1.00 0.00 C ATOM 586 CG LEU A 37 0.941 -13.173 -2.150 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.025 -12.365 -3.448 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.898 -12.574 -1.117 1.00 0.00 C ATOM 0 H LEU A 37 -2.168 -11.882 -2.910 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.869 -14.320 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.797 -12.087 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.531 -13.604 -0.627 1.00 0.00 H new ATOM 0 HG LEU A 37 1.217 -14.208 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.044 -12.402 -3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.342 -12.788 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.750 -11.329 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.917 -12.608 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.619 -11.539 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.841 -13.148 -0.192 1.00 0.00 H new ATOM 600 N SER A 38 -3.214 -14.413 -1.023 1.00 0.00 N ATOM 601 CA SER A 38 -4.053 -15.323 -0.254 1.00 0.00 C ATOM 602 C SER A 38 -4.892 -16.192 -1.187 1.00 0.00 C ATOM 603 O SER A 38 -5.070 -17.386 -0.945 1.00 0.00 O ATOM 604 CB SER A 38 -4.975 -14.526 0.669 1.00 0.00 C ATOM 605 OG SER A 38 -6.325 -14.877 0.401 1.00 0.00 O ATOM 0 H SER A 38 -3.426 -13.424 -0.892 1.00 0.00 H new ATOM 0 HA SER A 38 -3.408 -15.967 0.344 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.733 -14.734 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.828 -13.457 0.515 1.00 0.00 H new ATOM 0 HG SER A 38 -6.919 -14.369 0.992 1.00 0.00 H new ATOM 611 N HIS A 39 -5.402 -15.586 -2.253 1.00 0.00 N ATOM 612 CA HIS A 39 -6.220 -16.314 -3.216 1.00 0.00 C ATOM 613 C HIS A 39 -5.435 -17.474 -3.819 1.00 0.00 C ATOM 614 O HIS A 39 -5.950 -18.587 -3.942 1.00 0.00 O ATOM 615 CB HIS A 39 -6.677 -15.371 -4.332 1.00 0.00 C ATOM 616 CG HIS A 39 -7.537 -16.129 -5.307 1.00 0.00 C ATOM 617 ND1 HIS A 39 -6.998 -16.869 -6.347 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.898 -16.270 -5.412 1.00 0.00 C ATOM 619 CE1 HIS A 39 -8.021 -17.418 -7.028 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.201 -17.084 -6.499 1.00 0.00 N ATOM 0 H HIS A 39 -5.265 -14.599 -2.472 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.091 -16.712 -2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.236 -14.535 -3.911 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.812 -14.950 -4.844 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.623 -15.818 -4.752 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.902 -18.051 -7.895 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.126 -17.365 -6.823 1.00 0.00 H new ATOM 628 N ARG A 40 -4.189 -17.208 -4.194 1.00 0.00 N ATOM 629 CA ARG A 40 -3.342 -18.237 -4.785 1.00 0.00 C ATOM 630 C ARG A 40 -3.064 -19.347 -3.776 1.00 0.00 C ATOM 631 O ARG A 40 -3.107 -20.531 -4.111 1.00 0.00 O ATOM 632 CB ARG A 40 -2.019 -17.624 -5.247 1.00 0.00 C ATOM 633 CG ARG A 40 -1.992 -17.559 -6.775 1.00 0.00 C ATOM 634 CD ARG A 40 -0.744 -16.799 -7.233 1.00 0.00 C ATOM 635 NE ARG A 40 0.452 -17.393 -6.646 1.00 0.00 N ATOM 636 CZ ARG A 40 0.961 -18.524 -7.123 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.392 -19.121 -8.134 1.00 0.00 N ATOM 638 NH2 ARG A 40 2.032 -19.035 -6.581 1.00 0.00 N ATOM 0 H ARG A 40 -3.745 -16.294 -4.100 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.865 -18.662 -5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.903 -16.624 -4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.183 -18.221 -4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.991 -18.566 -7.192 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.889 -17.062 -7.144 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.674 -16.822 -8.321 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.820 -15.752 -6.941 1.00 0.00 H new ATOM 0 HE ARG A 40 0.905 -16.933 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.444 -18.720 -8.559 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.783 -19.989 -8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.478 -18.566 -5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.424 -19.903 -6.946 1.00 0.00 H new ATOM 652 N ARG A 41 -2.775 -18.956 -2.538 1.00 0.00 N ATOM 653 CA ARG A 41 -2.490 -19.929 -1.490 1.00 0.00 C ATOM 654 C ARG A 41 -3.673 -20.874 -1.296 1.00 0.00 C ATOM 655 O ARG A 41 -3.494 -22.083 -1.145 1.00 0.00 O ATOM 656 CB ARG A 41 -2.193 -19.205 -0.174 1.00 0.00 C ATOM 657 CG ARG A 41 -1.866 -20.232 0.914 1.00 0.00 C ATOM 658 CD ARG A 41 -0.614 -19.789 1.671 1.00 0.00 C ATOM 659 NE ARG A 41 -0.322 -20.724 2.752 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.989 -20.675 3.900 1.00 0.00 C ATOM 661 NH1 ARG A 41 -1.924 -19.783 4.076 1.00 0.00 N ATOM 662 NH2 ARG A 41 -0.711 -21.523 4.854 1.00 0.00 N ATOM 0 H ARG A 41 -2.732 -17.982 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.620 -20.513 -1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.356 -18.520 -0.305 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.052 -18.605 0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.705 -20.328 1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.706 -21.213 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.233 -19.736 0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.760 -18.788 2.076 1.00 0.00 H new ATOM 0 HE ARG A 41 0.406 -21.427 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.144 -19.121 3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.435 -19.747 4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.018 -22.223 4.718 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.223 -21.485 5.735 1.00 0.00 H new ATOM 676 N ALA A 42 -4.876 -20.314 -1.299 1.00 0.00 N ATOM 677 CA ALA A 42 -6.080 -21.117 -1.121 1.00 0.00 C ATOM 678 C ALA A 42 -6.243 -22.100 -2.273 1.00 0.00 C ATOM 679 O ALA A 42 -6.519 -23.282 -2.061 1.00 0.00 O ATOM 680 CB ALA A 42 -7.309 -20.207 -1.051 1.00 0.00 C ATOM 0 H ALA A 42 -5.044 -19.315 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.986 -21.676 -0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.204 -20.814 -0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.207 -19.522 -0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.392 -19.636 -1.976 1.00 0.00 H new ATOM 686 N LEU A 43 -6.072 -21.607 -3.494 1.00 0.00 N ATOM 687 CA LEU A 43 -6.207 -22.456 -4.671 1.00 0.00 C ATOM 688 C LEU A 43 -5.198 -23.599 -4.626 1.00 0.00 C ATOM 689 O LEU A 43 -5.505 -24.725 -5.010 1.00 0.00 O ATOM 690 CB LEU A 43 -5.993 -21.626 -5.942 1.00 0.00 C ATOM 691 CG LEU A 43 -7.316 -21.469 -6.700 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.809 -22.839 -7.179 1.00 0.00 C ATOM 693 CD2 LEU A 43 -8.362 -20.840 -5.776 1.00 0.00 C ATOM 0 H LEU A 43 -5.842 -20.634 -3.694 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.212 -22.877 -4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.596 -20.645 -5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.254 -22.110 -6.581 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.160 -20.824 -7.565 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.750 -22.720 -7.717 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.066 -23.282 -7.842 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.963 -23.491 -6.319 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -9.303 -20.728 -6.315 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -8.514 -21.482 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.014 -19.861 -5.446 1.00 0.00 H new ATOM 705 N LYS A 44 -3.995 -23.301 -4.152 1.00 0.00 N ATOM 706 CA LYS A 44 -2.954 -24.315 -4.062 1.00 0.00 C ATOM 707 C LYS A 44 -3.361 -25.415 -3.086 1.00 0.00 C ATOM 708 O LYS A 44 -3.232 -26.602 -3.384 1.00 0.00 O ATOM 709 CB LYS A 44 -1.645 -23.677 -3.601 1.00 0.00 C ATOM 710 CG LYS A 44 -0.906 -23.094 -4.806 1.00 0.00 C ATOM 711 CD LYS A 44 0.049 -24.145 -5.376 1.00 0.00 C ATOM 712 CE LYS A 44 0.576 -23.680 -6.735 1.00 0.00 C ATOM 713 NZ LYS A 44 1.335 -24.789 -7.379 1.00 0.00 N ATOM 0 H LYS A 44 -3.718 -22.375 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.814 -24.756 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.848 -22.893 -2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.022 -24.420 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.620 -22.784 -5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.350 -22.205 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.880 -24.306 -4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.467 -25.099 -5.482 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.253 -23.374 -7.373 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.220 -22.810 -6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.694 -24.474 -8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.134 -25.061 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.707 -25.608 -7.512 1.00 0.00 H new ATOM 727 N GLN A 45 -3.850 -25.014 -1.918 1.00 0.00 N ATOM 728 CA GLN A 45 -4.270 -25.977 -0.906 1.00 0.00 C ATOM 729 C GLN A 45 -5.412 -26.842 -1.425 1.00 0.00 C ATOM 730 O GLN A 45 -5.490 -28.033 -1.119 1.00 0.00 O ATOM 731 CB GLN A 45 -4.715 -25.244 0.359 1.00 0.00 C ATOM 732 CG GLN A 45 -3.498 -24.973 1.246 1.00 0.00 C ATOM 733 CD GLN A 45 -3.791 -23.815 2.194 1.00 0.00 C ATOM 734 OE1 GLN A 45 -4.068 -24.032 3.373 1.00 0.00 O ATOM 735 NE2 GLN A 45 -3.747 -22.589 1.745 1.00 0.00 N ATOM 0 H GLN A 45 -3.965 -24.037 -1.649 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.422 -26.621 -0.673 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.203 -24.305 0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.447 -25.843 0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.248 -25.867 1.817 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.632 -24.737 0.627 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.517 -22.412 0.767 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -3.943 -21.809 2.372 1.00 0.00 H new ATOM 744 N LYS A 46 -6.298 -26.238 -2.210 1.00 0.00 N ATOM 745 CA LYS A 46 -7.435 -26.964 -2.764 1.00 0.00 C ATOM 746 C LYS A 46 -6.968 -27.996 -3.786 1.00 0.00 C ATOM 747 O LYS A 46 -7.507 -29.101 -3.859 1.00 0.00 O ATOM 748 CB LYS A 46 -8.403 -25.986 -3.431 1.00 0.00 C ATOM 749 CG LYS A 46 -8.878 -24.957 -2.400 1.00 0.00 C ATOM 750 CD LYS A 46 -10.375 -25.141 -2.143 1.00 0.00 C ATOM 751 CE LYS A 46 -11.162 -24.729 -3.388 1.00 0.00 C ATOM 752 NZ LYS A 46 -12.122 -25.810 -3.750 1.00 0.00 N ATOM 0 H LYS A 46 -6.252 -25.254 -2.476 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.943 -27.481 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.912 -25.483 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.256 -26.525 -3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.322 -25.076 -1.470 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.682 -23.948 -2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.587 -26.181 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.685 -24.539 -1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.699 -23.799 -3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.480 -24.542 -4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.657 -25.530 -4.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.599 -26.687 -3.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -12.781 -25.968 -2.961 1.00 0.00 H new