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 63:sc= 0.558 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0119 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 158:sc= -0.0839 (180deg=-0.975) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 154:sc= -0.0432 (180deg=-0.954) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.913 6.958 0.273 1.00 0.00 N ATOM 361 CA LEU A 24 -5.120 6.154 0.108 1.00 0.00 C ATOM 362 C LEU A 24 -4.928 5.121 -0.998 1.00 0.00 C ATOM 363 O LEU A 24 -5.277 3.951 -0.836 1.00 0.00 O ATOM 364 CB LEU A 24 -6.306 7.057 -0.236 1.00 0.00 C ATOM 365 CG LEU A 24 -7.455 6.781 0.736 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.617 7.728 0.433 1.00 0.00 C ATOM 367 CD2 LEU A 24 -7.923 5.332 0.572 1.00 0.00 C ATOM 0 HA LEU A 24 -5.319 5.634 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.009 8.104 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.630 6.875 -1.261 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.113 6.940 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.436 7.532 1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.285 8.760 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.960 7.568 -0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.742 5.134 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.266 5.174 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.095 4.656 0.786 1.00 0.00 H new ATOM 379 N VAL A 25 -4.368 5.560 -2.120 1.00 0.00 N ATOM 380 CA VAL A 25 -4.133 4.663 -3.247 1.00 0.00 C ATOM 381 C VAL A 25 -3.109 3.595 -2.875 1.00 0.00 C ATOM 382 O VAL A 25 -3.250 2.431 -3.249 1.00 0.00 O ATOM 383 CB VAL A 25 -3.629 5.459 -4.452 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.314 4.501 -5.602 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.708 6.450 -4.895 1.00 0.00 C ATOM 0 H VAL A 25 -4.070 6.523 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.074 4.176 -3.503 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.726 6.003 -4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.955 5.069 -6.460 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.546 3.795 -5.287 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.216 3.956 -5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.350 7.018 -5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.611 5.905 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.933 7.133 -4.076 1.00 0.00 H new ATOM 395 N VAL A 26 -2.080 4.000 -2.138 1.00 0.00 N ATOM 396 CA VAL A 26 -1.037 3.068 -1.723 1.00 0.00 C ATOM 397 C VAL A 26 -1.642 1.900 -0.951 1.00 0.00 C ATOM 398 O VAL A 26 -1.347 0.737 -1.233 1.00 0.00 O ATOM 399 CB VAL A 26 -0.015 3.788 -0.843 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.969 2.769 -0.266 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.749 4.812 -1.686 1.00 0.00 C ATOM 0 H VAL A 26 -1.946 4.959 -1.818 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.542 2.683 -2.615 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.530 4.297 -0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.698 3.282 0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.426 2.037 0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.485 2.260 -1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.478 5.327 -1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.265 4.302 -2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.049 5.538 -2.099 1.00 0.00 H new ATOM 411 N ILE A 27 -2.489 2.215 0.024 1.00 0.00 N ATOM 412 CA ILE A 27 -3.129 1.183 0.829 1.00 0.00 C ATOM 413 C ILE A 27 -3.964 0.257 -0.052 1.00 0.00 C ATOM 414 O ILE A 27 -3.913 -0.965 0.091 1.00 0.00 O ATOM 415 CB ILE A 27 -4.026 1.826 1.888 1.00 0.00 C ATOM 416 CG1 ILE A 27 -3.161 2.611 2.876 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.796 0.737 2.637 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.989 3.737 3.497 1.00 0.00 C ATOM 0 H ILE A 27 -2.746 3.170 0.274 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.351 0.598 1.319 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.733 2.501 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.788 1.947 3.656 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.291 3.024 2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.435 1.196 3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.411 0.177 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.091 0.061 3.121 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.373 4.296 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.341 4.406 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.845 3.312 4.022 1.00 0.00 H new ATOM 430 N LEU A 28 -4.731 0.848 -0.961 1.00 0.00 N ATOM 431 CA LEU A 28 -5.574 0.066 -1.862 1.00 0.00 C ATOM 432 C LEU A 28 -4.733 -0.933 -2.648 1.00 0.00 C ATOM 433 O LEU A 28 -5.107 -2.098 -2.789 1.00 0.00 O ATOM 434 CB LEU A 28 -6.307 0.995 -2.828 1.00 0.00 C ATOM 435 CG LEU A 28 -7.762 0.542 -2.968 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.488 1.453 -3.959 1.00 0.00 C ATOM 437 CD2 LEU A 28 -7.799 -0.899 -3.478 1.00 0.00 C ATOM 0 H LEU A 28 -4.788 1.858 -1.094 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.303 -0.482 -1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.268 2.021 -2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.817 0.985 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.255 0.597 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.524 1.130 -4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.461 2.480 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.996 1.399 -4.930 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.835 -1.223 -3.578 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.306 -0.954 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.282 -1.548 -2.771 1.00 0.00 H new ATOM 449 N VAL A 29 -3.599 -0.469 -3.162 1.00 0.00 N ATOM 450 CA VAL A 29 -2.713 -1.333 -3.934 1.00 0.00 C ATOM 451 C VAL A 29 -2.308 -2.553 -3.112 1.00 0.00 C ATOM 452 O VAL A 29 -2.357 -3.683 -3.598 1.00 0.00 O ATOM 453 CB VAL A 29 -1.460 -0.558 -4.348 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.554 -1.462 -5.186 1.00 0.00 C ATOM 455 CG2 VAL A 29 -1.870 0.661 -5.179 1.00 0.00 C ATOM 0 H VAL A 29 -3.273 0.492 -3.060 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.245 -1.667 -4.825 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.923 -0.231 -3.458 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.338 -0.910 -5.481 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.264 -2.333 -4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.090 -1.788 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.980 1.215 -5.476 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.405 0.331 -6.069 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.517 1.306 -4.584 1.00 0.00 H new ATOM 465 N LEU A 30 -1.905 -2.318 -1.868 1.00 0.00 N ATOM 466 CA LEU A 30 -1.493 -3.406 -0.988 1.00 0.00 C ATOM 467 C LEU A 30 -2.667 -4.333 -0.696 1.00 0.00 C ATOM 468 O LEU A 30 -2.494 -5.545 -0.556 1.00 0.00 O ATOM 469 CB LEU A 30 -0.947 -2.839 0.323 1.00 0.00 C ATOM 470 CG LEU A 30 0.551 -3.127 0.420 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.281 -2.421 -0.724 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.083 -2.608 1.759 1.00 0.00 C ATOM 0 H LEU A 30 -1.855 -1.390 -1.448 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.711 -3.977 -1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.125 -1.765 0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.469 -3.285 1.170 1.00 0.00 H new ATOM 0 HG LEU A 30 0.720 -4.202 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.349 -2.626 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.902 -2.787 -1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.113 -1.346 -0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.151 -2.813 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.914 -1.533 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.563 -3.108 2.576 1.00 0.00 H new ATOM 484 N LEU A 31 -3.862 -3.758 -0.607 1.00 0.00 N ATOM 485 CA LEU A 31 -5.060 -4.545 -0.333 1.00 0.00 C ATOM 486 C LEU A 31 -5.271 -5.591 -1.423 1.00 0.00 C ATOM 487 O LEU A 31 -5.416 -6.779 -1.135 1.00 0.00 O ATOM 488 CB LEU A 31 -6.281 -3.626 -0.260 1.00 0.00 C ATOM 489 CG LEU A 31 -7.002 -3.844 1.072 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.153 -3.273 2.211 1.00 0.00 C ATOM 491 CD2 LEU A 31 -8.355 -3.128 1.039 1.00 0.00 C ATOM 0 H LEU A 31 -4.027 -2.758 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.931 -5.053 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.972 -2.585 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.956 -3.834 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.156 -4.911 1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.666 -3.428 3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.187 -3.778 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.000 -2.206 2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.871 -3.282 1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.198 -2.061 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.960 -3.531 0.227 1.00 0.00 H new ATOM 503 N THR A 32 -5.289 -5.143 -2.673 1.00 0.00 N ATOM 504 CA THR A 32 -5.481 -6.051 -3.798 1.00 0.00 C ATOM 505 C THR A 32 -4.361 -7.088 -3.845 1.00 0.00 C ATOM 506 O THR A 32 -4.617 -8.284 -3.994 1.00 0.00 O ATOM 507 CB THR A 32 -5.500 -5.262 -5.109 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.083 -3.926 -4.862 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.918 -5.258 -5.682 1.00 0.00 C ATOM 0 H THR A 32 -5.174 -4.163 -2.932 1.00 0.00 H new ATOM 0 HA THR A 32 -6.434 -6.564 -3.668 1.00 0.00 H new ATOM 0 HB THR A 32 -4.822 -5.728 -5.824 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.157 -3.926 -4.541 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.931 -4.696 -6.616 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.237 -6.283 -5.871 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.598 -4.792 -4.968 1.00 0.00 H new ATOM 517 N VAL A 33 -3.123 -6.624 -3.712 1.00 0.00 N ATOM 518 CA VAL A 33 -1.974 -7.522 -3.741 1.00 0.00 C ATOM 519 C VAL A 33 -2.139 -8.633 -2.708 1.00 0.00 C ATOM 520 O VAL A 33 -1.917 -9.807 -3.007 1.00 0.00 O ATOM 521 CB VAL A 33 -0.694 -6.739 -3.448 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.498 -7.696 -3.432 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.484 -5.682 -4.534 1.00 0.00 C ATOM 0 H VAL A 33 -2.890 -5.639 -3.584 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.909 -7.968 -4.733 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.781 -6.252 -2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.410 -7.137 -3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.349 -8.450 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.586 -8.184 -4.403 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.428 -5.123 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.397 -6.170 -5.505 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.333 -4.999 -4.546 1.00 0.00 H new ATOM 533 N LEU A 34 -2.535 -8.256 -1.498 1.00 0.00 N ATOM 534 CA LEU A 34 -2.731 -9.232 -0.431 1.00 0.00 C ATOM 535 C LEU A 34 -3.891 -10.163 -0.766 1.00 0.00 C ATOM 536 O LEU A 34 -3.831 -11.364 -0.501 1.00 0.00 O ATOM 537 CB LEU A 34 -3.018 -8.511 0.889 1.00 0.00 C ATOM 538 CG LEU A 34 -2.315 -9.244 2.032 1.00 0.00 C ATOM 539 CD1 LEU A 34 -2.621 -8.540 3.355 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.817 -10.688 2.097 1.00 0.00 C ATOM 0 H LEU A 34 -2.726 -7.290 -1.232 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.821 -9.824 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.670 -7.479 0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.092 -8.476 1.071 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.239 -9.240 1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.120 -9.063 4.170 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.265 -7.511 3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.697 -8.544 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.316 -11.211 2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.893 -10.692 2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.600 -11.191 1.155 1.00 0.00 H new ATOM 552 N ALA A 35 -4.946 -9.603 -1.349 1.00 0.00 N ATOM 553 CA ALA A 35 -6.115 -10.395 -1.715 1.00 0.00 C ATOM 554 C ALA A 35 -5.732 -11.487 -2.709 1.00 0.00 C ATOM 555 O ALA A 35 -6.148 -12.638 -2.571 1.00 0.00 O ATOM 556 CB ALA A 35 -7.183 -9.492 -2.333 1.00 0.00 C ATOM 0 H ALA A 35 -5.016 -8.611 -1.577 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.511 -10.863 -0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.053 -10.090 -2.604 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.477 -8.730 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.781 -9.011 -3.225 1.00 0.00 H new ATOM 562 N LEU A 36 -4.938 -11.120 -3.709 1.00 0.00 N ATOM 563 CA LEU A 36 -4.505 -12.078 -4.720 1.00 0.00 C ATOM 564 C LEU A 36 -3.651 -13.172 -4.088 1.00 0.00 C ATOM 565 O LEU A 36 -3.803 -14.353 -4.404 1.00 0.00 O ATOM 566 CB LEU A 36 -3.700 -11.362 -5.806 1.00 0.00 C ATOM 567 CG LEU A 36 -4.657 -10.739 -6.824 1.00 0.00 C ATOM 568 CD1 LEU A 36 -4.021 -9.482 -7.420 1.00 0.00 C ATOM 569 CD2 LEU A 36 -4.938 -11.747 -7.941 1.00 0.00 C ATOM 0 H LEU A 36 -4.583 -10.173 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.389 -12.534 -5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.074 -10.589 -5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.032 -12.066 -6.302 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.591 -10.473 -6.330 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.703 -9.038 -8.145 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.820 -8.764 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.087 -9.747 -7.915 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.620 -11.305 -8.667 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.003 -12.012 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.391 -12.643 -7.517 1.00 0.00 H new ATOM 581 N LEU A 37 -2.753 -12.772 -3.193 1.00 0.00 N ATOM 582 CA LEU A 37 -1.880 -13.729 -2.522 1.00 0.00 C ATOM 583 C LEU A 37 -2.706 -14.766 -1.766 1.00 0.00 C ATOM 584 O LEU A 37 -2.379 -15.954 -1.766 1.00 0.00 O ATOM 585 CB LEU A 37 -0.958 -12.998 -1.545 1.00 0.00 C ATOM 586 CG LEU A 37 0.500 -13.258 -1.928 1.00 0.00 C ATOM 587 CD1 LEU A 37 0.794 -12.620 -3.286 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.421 -12.649 -0.869 1.00 0.00 C ATOM 0 H LEU A 37 -2.611 -11.800 -2.917 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.279 -14.237 -3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.165 -11.928 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.144 -13.340 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 37 0.673 -14.333 -1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.833 -12.806 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.138 -13.053 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.621 -11.545 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.460 -12.834 -1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.247 -11.575 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.213 -13.104 0.099 1.00 0.00 H new ATOM 600 N SER A 38 -3.775 -14.310 -1.123 1.00 0.00 N ATOM 601 CA SER A 38 -4.640 -15.208 -0.367 1.00 0.00 C ATOM 602 C SER A 38 -5.275 -16.245 -1.289 1.00 0.00 C ATOM 603 O SER A 38 -5.259 -17.441 -0.999 1.00 0.00 O ATOM 604 CB SER A 38 -5.738 -14.408 0.335 1.00 0.00 C ATOM 605 OG SER A 38 -7.000 -14.999 0.057 1.00 0.00 O ATOM 0 H SER A 38 -4.062 -13.331 -1.110 1.00 0.00 H new ATOM 0 HA SER A 38 -4.033 -15.723 0.377 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.560 -14.391 1.410 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.725 -13.373 -0.007 1.00 0.00 H new ATOM 0 HG SER A 38 -7.706 -14.490 0.507 1.00 0.00 H new ATOM 611 N HIS A 39 -5.831 -15.776 -2.402 1.00 0.00 N ATOM 612 CA HIS A 39 -6.470 -16.672 -3.360 1.00 0.00 C ATOM 613 C HIS A 39 -5.470 -17.699 -3.882 1.00 0.00 C ATOM 614 O HIS A 39 -5.805 -18.868 -4.066 1.00 0.00 O ATOM 615 CB HIS A 39 -7.036 -15.867 -4.530 1.00 0.00 C ATOM 616 CG HIS A 39 -8.168 -16.628 -5.163 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.492 -16.247 -5.009 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.191 -17.751 -5.953 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.249 -17.127 -5.691 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.505 -18.064 -6.286 1.00 0.00 N ATOM 0 H HIS A 39 -5.852 -14.790 -2.661 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.281 -17.196 -2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.387 -14.896 -4.181 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.255 -15.677 -5.266 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.321 -18.307 -6.268 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.326 -17.081 -5.750 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -9.830 -18.841 -6.861 1.00 0.00 H new ATOM 628 N ARG A 40 -4.241 -17.253 -4.120 1.00 0.00 N ATOM 629 CA ARG A 40 -3.201 -18.142 -4.622 1.00 0.00 C ATOM 630 C ARG A 40 -2.898 -19.240 -3.609 1.00 0.00 C ATOM 631 O ARG A 40 -2.802 -20.416 -3.963 1.00 0.00 O ATOM 632 CB ARG A 40 -1.926 -17.344 -4.907 1.00 0.00 C ATOM 633 CG ARG A 40 -1.579 -17.453 -6.394 1.00 0.00 C ATOM 634 CD ARG A 40 -1.250 -18.906 -6.738 1.00 0.00 C ATOM 635 NE ARG A 40 -2.196 -19.417 -7.724 1.00 0.00 N ATOM 636 CZ ARG A 40 -1.941 -20.526 -8.410 1.00 0.00 C ATOM 637 NH1 ARG A 40 -0.831 -21.180 -8.204 1.00 0.00 N ATOM 638 NH2 ARG A 40 -2.803 -20.962 -9.288 1.00 0.00 N ATOM 0 H ARG A 40 -3.943 -16.289 -3.975 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.557 -18.602 -5.544 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.069 -16.299 -4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.103 -17.724 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.416 -17.106 -7.000 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.729 -16.812 -6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.235 -18.974 -7.128 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.287 -19.518 -5.837 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.068 -18.914 -7.890 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.159 -20.840 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.635 -22.031 -8.731 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.672 -20.451 -9.447 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.608 -21.813 -9.815 1.00 0.00 H new ATOM 652 N ARG A 41 -2.750 -18.851 -2.347 1.00 0.00 N ATOM 653 CA ARG A 41 -2.456 -19.812 -1.289 1.00 0.00 C ATOM 654 C ARG A 41 -3.583 -20.830 -1.162 1.00 0.00 C ATOM 655 O ARG A 41 -3.338 -22.023 -0.987 1.00 0.00 O ATOM 656 CB ARG A 41 -2.268 -19.083 0.041 1.00 0.00 C ATOM 657 CG ARG A 41 -0.879 -18.443 0.083 1.00 0.00 C ATOM 658 CD ARG A 41 0.106 -19.399 0.757 1.00 0.00 C ATOM 659 NE ARG A 41 -0.066 -19.361 2.205 1.00 0.00 N ATOM 660 CZ ARG A 41 0.626 -20.169 3.000 1.00 0.00 C ATOM 661 NH1 ARG A 41 1.478 -21.015 2.488 1.00 0.00 N ATOM 662 NH2 ARG A 41 0.455 -20.117 4.294 1.00 0.00 N ATOM 0 H ARG A 41 -2.828 -17.884 -2.033 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.536 -20.338 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.036 -18.318 0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.383 -19.782 0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.543 -18.212 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.918 -17.500 0.629 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.052 -20.413 0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.128 -19.122 0.497 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.729 -18.703 2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.612 -21.055 1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.010 -21.636 3.098 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.210 -19.456 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.987 -20.738 4.904 1.00 0.00 H new ATOM 676 N ALA A 42 -4.819 -20.350 -1.248 1.00 0.00 N ATOM 677 CA ALA A 42 -5.979 -21.229 -1.141 1.00 0.00 C ATOM 678 C ALA A 42 -6.016 -22.209 -2.309 1.00 0.00 C ATOM 679 O ALA A 42 -6.182 -23.415 -2.114 1.00 0.00 O ATOM 680 CB ALA A 42 -7.263 -20.398 -1.128 1.00 0.00 C ATOM 0 H ALA A 42 -5.043 -19.365 -1.390 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.902 -21.792 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.125 -21.061 -1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.248 -19.718 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.333 -19.822 -2.051 1.00 0.00 H new ATOM 686 N LEU A 43 -5.860 -21.686 -3.520 1.00 0.00 N ATOM 687 CA LEU A 43 -5.879 -22.526 -4.712 1.00 0.00 C ATOM 688 C LEU A 43 -4.807 -23.607 -4.623 1.00 0.00 C ATOM 689 O LEU A 43 -4.997 -24.726 -5.099 1.00 0.00 O ATOM 690 CB LEU A 43 -5.641 -21.671 -5.958 1.00 0.00 C ATOM 691 CG LEU A 43 -6.358 -22.299 -7.154 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.790 -21.767 -7.230 1.00 0.00 C ATOM 693 CD2 LEU A 43 -5.612 -21.939 -8.441 1.00 0.00 C ATOM 0 H LEU A 43 -5.720 -20.692 -3.702 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.856 -23.004 -4.781 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.008 -20.658 -5.792 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.573 -21.594 -6.160 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.380 -23.382 -7.036 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.300 -22.215 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.322 -22.022 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.770 -20.684 -7.348 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.122 -22.386 -9.294 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.590 -20.856 -8.558 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.592 -22.319 -8.388 1.00 0.00 H new ATOM 705 N LYS A 44 -3.679 -23.266 -4.009 1.00 0.00 N ATOM 706 CA LYS A 44 -2.581 -24.215 -3.863 1.00 0.00 C ATOM 707 C LYS A 44 -2.954 -25.313 -2.871 1.00 0.00 C ATOM 708 O LYS A 44 -2.787 -26.501 -3.153 1.00 0.00 O ATOM 709 CB LYS A 44 -1.325 -23.490 -3.377 1.00 0.00 C ATOM 710 CG LYS A 44 -0.087 -24.304 -3.759 1.00 0.00 C ATOM 711 CD LYS A 44 1.170 -23.588 -3.258 1.00 0.00 C ATOM 712 CE LYS A 44 2.315 -24.594 -3.131 1.00 0.00 C ATOM 713 NZ LYS A 44 2.231 -25.586 -4.238 1.00 0.00 N ATOM 0 H LYS A 44 -3.501 -22.346 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.384 -24.669 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.271 -22.496 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.365 -23.355 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.147 -25.302 -3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.040 -24.429 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.447 -22.791 -3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.974 -23.120 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.273 -24.076 -3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.261 -25.102 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.164 -26.022 -4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.539 -26.323 -3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.931 -25.107 -5.111 1.00 0.00 H new ATOM 727 N GLN A 45 -3.457 -24.909 -1.709 1.00 0.00 N ATOM 728 CA GLN A 45 -3.849 -25.869 -0.685 1.00 0.00 C ATOM 729 C GLN A 45 -4.869 -26.859 -1.238 1.00 0.00 C ATOM 730 O GLN A 45 -4.975 -27.989 -0.760 1.00 0.00 O ATOM 731 CB GLN A 45 -4.451 -25.134 0.516 1.00 0.00 C ATOM 732 CG GLN A 45 -3.352 -24.352 1.238 1.00 0.00 C ATOM 733 CD GLN A 45 -3.175 -24.886 2.656 1.00 0.00 C ATOM 734 OE1 GLN A 45 -3.992 -24.603 3.532 1.00 0.00 O ATOM 735 NE2 GLN A 45 -2.152 -25.646 2.934 1.00 0.00 N ATOM 0 H GLN A 45 -3.602 -23.932 -1.455 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.961 -26.417 -0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.237 -24.456 0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.913 -25.847 1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.414 -24.437 0.689 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.609 -23.293 1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.477 -25.879 2.206 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.027 -26.008 3.880 1.00 0.00 H new ATOM 744 N LYS A 46 -5.616 -26.428 -2.249 1.00 0.00 N ATOM 745 CA LYS A 46 -6.626 -27.285 -2.858 1.00 0.00 C ATOM 746 C LYS A 46 -5.972 -28.331 -3.756 1.00 0.00 C ATOM 747 O LYS A 46 -6.250 -29.523 -3.638 1.00 0.00 O ATOM 748 CB LYS A 46 -7.600 -26.439 -3.683 1.00 0.00 C ATOM 749 CG LYS A 46 -8.873 -27.245 -3.953 1.00 0.00 C ATOM 750 CD LYS A 46 -9.345 -26.987 -5.386 1.00 0.00 C ATOM 751 CE LYS A 46 -9.707 -25.509 -5.546 1.00 0.00 C ATOM 752 NZ LYS A 46 -8.723 -24.853 -6.454 1.00 0.00 N ATOM 0 H LYS A 46 -5.542 -25.498 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.170 -27.795 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.844 -25.521 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.136 -26.145 -4.625 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.681 -28.308 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.652 -26.962 -3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.561 -27.259 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.210 -27.611 -5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.714 -25.412 -5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.706 -25.016 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.167 -24.032 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.898 -24.539 -5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.416 -25.530 -7.181 1.00 0.00 H new