USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 25 ASN : amide:sc= -0.0483 K(o=-0.048,f=-1.9!) USER MOD Single : A 29 MET CE :methyl 177:sc= -0.881 (180deg=-0.937) USER MOD Single : A 30 LYS NZ :NH3+ 132:sc= 0.681 (180deg=-0.652) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.996 K(o=-1,f=-0.09) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -53:sc= 0.0503 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0258 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0313 USER MOD Single : A 49 LYS NZ :NH3+ -124:sc= 1.26 (180deg=-0.238) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.0769 K(o=-0.077,f=-1.6!) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.091 -7.019 0.100 1.00 14.30 N ATOM 314 CA LEU A 22 6.181 -5.591 0.352 1.00 41.24 C ATOM 315 C LEU A 22 7.459 -5.280 1.115 1.00 5.22 C ATOM 316 O LEU A 22 7.957 -6.120 1.865 1.00 51.43 O ATOM 317 CB LEU A 22 4.981 -5.106 1.166 1.00 11.34 C ATOM 318 CG LEU A 22 3.617 -5.303 0.514 1.00 62.12 C ATOM 319 CD1 LEU A 22 2.523 -4.898 1.482 1.00 55.45 C ATOM 320 CD2 LEU A 22 3.517 -4.501 -0.773 1.00 2.03 C ATOM 0 HA LEU A 22 6.188 -5.076 -0.609 1.00 41.24 H new ATOM 0 HB2 LEU A 22 4.983 -5.624 2.125 1.00 11.34 H new ATOM 0 HB3 LEU A 22 5.113 -4.045 1.376 1.00 11.34 H new ATOM 0 HG LEU A 22 3.495 -6.357 0.264 1.00 62.12 H new ATOM 0 HD11 LEU A 22 1.550 -5.040 1.012 1.00 55.45 H new ATOM 0 HD12 LEU A 22 2.586 -5.513 2.380 1.00 55.45 H new ATOM 0 HD13 LEU A 22 2.646 -3.849 1.751 1.00 55.45 H new ATOM 0 HD21 LEU A 22 2.536 -4.655 -1.223 1.00 2.03 H new ATOM 0 HD22 LEU A 22 3.653 -3.442 -0.553 1.00 2.03 H new ATOM 0 HD23 LEU A 22 4.290 -4.830 -1.467 1.00 2.03 H new ATOM 332 N PRO A 23 8.016 -4.080 0.924 1.00 41.23 N ATOM 333 CA PRO A 23 9.166 -3.623 1.697 1.00 3.00 C ATOM 334 C PRO A 23 8.760 -3.232 3.117 1.00 44.24 C ATOM 335 O PRO A 23 7.596 -2.922 3.376 1.00 15.14 O ATOM 336 CB PRO A 23 9.656 -2.402 0.915 1.00 71.21 C ATOM 337 CG PRO A 23 8.444 -1.883 0.220 1.00 21.11 C ATOM 338 CD PRO A 23 7.574 -3.079 -0.065 1.00 63.21 C ATOM 0 HA PRO A 23 9.929 -4.393 1.813 1.00 3.00 H new ATOM 0 HB2 PRO A 23 10.082 -1.651 1.580 1.00 71.21 H new ATOM 0 HB3 PRO A 23 10.434 -2.675 0.202 1.00 71.21 H new ATOM 0 HG2 PRO A 23 7.918 -1.160 0.843 1.00 21.11 H new ATOM 0 HG3 PRO A 23 8.715 -1.371 -0.703 1.00 21.11 H new ATOM 0 HD2 PRO A 23 6.517 -2.841 0.052 1.00 63.21 H new ATOM 0 HD3 PRO A 23 7.709 -3.438 -1.085 1.00 63.21 H new ATOM 346 N ALA A 24 9.716 -3.252 4.034 1.00 54.50 N ATOM 347 CA ALA A 24 9.465 -2.858 5.414 1.00 63.44 C ATOM 348 C ALA A 24 9.307 -1.346 5.508 1.00 52.44 C ATOM 349 O ALA A 24 8.806 -0.810 6.493 1.00 64.31 O ATOM 350 CB ALA A 24 10.603 -3.327 6.308 1.00 42.15 C ATOM 0 H ALA A 24 10.677 -3.538 3.847 1.00 54.50 H new ATOM 0 HA ALA A 24 8.540 -3.327 5.751 1.00 63.44 H new ATOM 0 HB1 ALA A 24 10.405 -3.027 7.337 1.00 42.15 H new ATOM 0 HB2 ALA A 24 10.683 -4.413 6.256 1.00 42.15 H new ATOM 0 HB3 ALA A 24 11.538 -2.878 5.973 1.00 42.15 H new ATOM 356 N ASN A 25 9.719 -0.668 4.453 1.00 21.23 N ATOM 357 CA ASN A 25 9.730 0.783 4.427 1.00 64.31 C ATOM 358 C ASN A 25 8.446 1.345 3.823 1.00 64.52 C ATOM 359 O ASN A 25 8.486 2.319 3.077 1.00 71.13 O ATOM 360 CB ASN A 25 10.939 1.281 3.631 1.00 64.52 C ATOM 361 CG ASN A 25 12.258 1.055 4.348 1.00 74.34 C ATOM 362 OD1 ASN A 25 12.418 0.098 5.107 1.00 3.10 O ATOM 363 ND2 ASN A 25 13.218 1.928 4.100 1.00 51.44 N ATOM 0 H ASN A 25 10.054 -1.105 3.594 1.00 21.23 H new ATOM 0 HA ASN A 25 9.798 1.134 5.457 1.00 64.31 H new ATOM 0 HB2 ASN A 25 10.965 0.774 2.666 1.00 64.52 H new ATOM 0 HB3 ASN A 25 10.820 2.345 3.429 1.00 64.52 H new ATOM 0 HD21 ASN A 25 14.130 1.822 4.543 1.00 51.44 H new ATOM 0 HD22 ASN A 25 13.047 2.708 3.465 1.00 51.44 H new ATOM 370 N LEU A 26 7.306 0.757 4.171 1.00 3.31 N ATOM 371 CA LEU A 26 6.018 1.236 3.668 1.00 53.25 C ATOM 372 C LEU A 26 5.734 2.656 4.154 1.00 21.41 C ATOM 373 O LEU A 26 5.150 3.462 3.434 1.00 1.45 O ATOM 374 CB LEU A 26 4.878 0.307 4.095 1.00 73.25 C ATOM 375 CG LEU A 26 4.874 -1.071 3.430 1.00 24.15 C ATOM 376 CD1 LEU A 26 3.671 -1.878 3.889 1.00 2.41 C ATOM 377 CD2 LEU A 26 4.871 -0.933 1.915 1.00 24.52 C ATOM 0 H LEU A 26 7.245 -0.047 4.795 1.00 3.31 H new ATOM 0 HA LEU A 26 6.076 1.241 2.580 1.00 53.25 H new ATOM 0 HB2 LEU A 26 4.928 0.171 5.175 1.00 73.25 H new ATOM 0 HB3 LEU A 26 3.930 0.799 3.879 1.00 73.25 H new ATOM 0 HG LEU A 26 5.780 -1.598 3.727 1.00 24.15 H new ATOM 0 HD11 LEU A 26 3.683 -2.855 3.407 1.00 2.41 H new ATOM 0 HD12 LEU A 26 3.710 -2.007 4.971 1.00 2.41 H new ATOM 0 HD13 LEU A 26 2.755 -1.352 3.619 1.00 2.41 H new ATOM 0 HD21 LEU A 26 4.868 -1.923 1.459 1.00 24.52 H new ATOM 0 HD22 LEU A 26 3.982 -0.387 1.601 1.00 24.52 H new ATOM 0 HD23 LEU A 26 5.761 -0.390 1.597 1.00 24.52 H new ATOM 389 N ASP A 27 6.160 2.958 5.375 1.00 41.43 N ATOM 390 CA ASP A 27 5.987 4.299 5.930 1.00 32.21 C ATOM 391 C ASP A 27 7.084 5.228 5.425 1.00 11.44 C ATOM 392 O ASP A 27 6.940 6.452 5.436 1.00 71.10 O ATOM 393 CB ASP A 27 5.993 4.264 7.459 1.00 35.10 C ATOM 394 CG ASP A 27 5.936 5.653 8.066 1.00 55.41 C ATOM 395 OD1 ASP A 27 5.007 6.416 7.734 1.00 24.24 O ATOM 396 OD2 ASP A 27 6.840 5.999 8.853 1.00 43.11 O ATOM 0 H ASP A 27 6.625 2.298 5.998 1.00 41.43 H new ATOM 0 HA ASP A 27 5.020 4.678 5.599 1.00 32.21 H new ATOM 0 HB2 ASP A 27 5.142 3.681 7.810 1.00 35.10 H new ATOM 0 HB3 ASP A 27 6.893 3.755 7.805 1.00 35.10 H new ATOM 401 N ASP A 28 8.182 4.632 4.983 1.00 31.45 N ATOM 402 CA ASP A 28 9.293 5.388 4.421 1.00 2.40 C ATOM 403 C ASP A 28 8.944 5.824 3.005 1.00 73.55 C ATOM 404 O ASP A 28 9.475 6.807 2.490 1.00 35.40 O ATOM 405 CB ASP A 28 10.568 4.540 4.429 1.00 35.22 C ATOM 406 CG ASP A 28 11.774 5.269 3.869 1.00 42.01 C ATOM 407 OD1 ASP A 28 12.253 6.221 4.518 1.00 63.10 O ATOM 408 OD2 ASP A 28 12.260 4.880 2.785 1.00 22.41 O ATOM 0 H ASP A 28 8.328 3.623 5.003 1.00 31.45 H new ATOM 0 HA ASP A 28 9.473 6.275 5.029 1.00 2.40 H new ATOM 0 HB2 ASP A 28 10.783 4.228 5.451 1.00 35.22 H new ATOM 0 HB3 ASP A 28 10.397 3.634 3.848 1.00 35.22 H new ATOM 413 N MET A 29 8.041 5.078 2.384 1.00 15.23 N ATOM 414 CA MET A 29 7.502 5.437 1.081 1.00 33.31 C ATOM 415 C MET A 29 6.431 6.512 1.242 1.00 30.11 C ATOM 416 O MET A 29 5.801 6.623 2.295 1.00 3.22 O ATOM 417 CB MET A 29 6.907 4.204 0.391 1.00 71.51 C ATOM 418 CG MET A 29 7.933 3.134 0.058 1.00 30.21 C ATOM 419 SD MET A 29 7.188 1.606 -0.548 1.00 15.41 S ATOM 420 CE MET A 29 6.305 2.195 -1.989 1.00 12.12 C ATOM 0 H MET A 29 7.663 4.211 2.767 1.00 15.23 H new ATOM 0 HA MET A 29 8.310 5.826 0.462 1.00 33.31 H new ATOM 0 HB2 MET A 29 6.141 3.772 1.036 1.00 71.51 H new ATOM 0 HB3 MET A 29 6.411 4.517 -0.528 1.00 71.51 H new ATOM 0 HG2 MET A 29 8.621 3.520 -0.695 1.00 30.21 H new ATOM 0 HG3 MET A 29 8.524 2.916 0.948 1.00 30.21 H new ATOM 0 HE1 MET A 29 5.838 1.353 -2.499 1.00 12.12 H new ATOM 0 HE2 MET A 29 5.537 2.904 -1.680 1.00 12.12 H new ATOM 0 HE3 MET A 29 7.002 2.688 -2.667 1.00 12.12 H new ATOM 430 N LYS A 30 6.230 7.308 0.204 1.00 43.50 N ATOM 431 CA LYS A 30 5.251 8.385 0.249 1.00 14.31 C ATOM 432 C LYS A 30 3.874 7.875 -0.140 1.00 5.41 C ATOM 433 O LYS A 30 3.716 6.720 -0.531 1.00 5.34 O ATOM 434 CB LYS A 30 5.646 9.508 -0.701 1.00 73.33 C ATOM 435 CG LYS A 30 7.084 9.947 -0.559 1.00 71.51 C ATOM 436 CD LYS A 30 7.433 11.002 -1.584 1.00 21.51 C ATOM 437 CE LYS A 30 8.929 11.222 -1.651 1.00 32.32 C ATOM 438 NZ LYS A 30 9.652 9.993 -2.072 1.00 72.23 N ATOM 0 H LYS A 30 6.731 7.229 -0.681 1.00 43.50 H new ATOM 0 HA LYS A 30 5.223 8.764 1.271 1.00 14.31 H new ATOM 0 HB2 LYS A 30 5.475 9.181 -1.727 1.00 73.33 H new ATOM 0 HB3 LYS A 30 4.995 10.365 -0.527 1.00 73.33 H new ATOM 0 HG2 LYS A 30 7.250 10.340 0.444 1.00 71.51 H new ATOM 0 HG3 LYS A 30 7.744 9.087 -0.678 1.00 71.51 H new ATOM 0 HD2 LYS A 30 7.063 10.699 -2.563 1.00 21.51 H new ATOM 0 HD3 LYS A 30 6.935 11.938 -1.331 1.00 21.51 H new ATOM 0 HE2 LYS A 30 9.146 12.029 -2.351 1.00 32.32 H new ATOM 0 HE3 LYS A 30 9.293 11.541 -0.674 1.00 32.32 H new ATOM 0 HZ1 LYS A 30 10.330 10.230 -2.824 1.00 72.23 H new ATOM 0 HZ2 LYS A 30 10.162 9.595 -1.258 1.00 72.23 H new ATOM 0 HZ3 LYS A 30 8.970 9.294 -2.429 1.00 72.23 H new ATOM 452 N VAL A 31 2.891 8.759 -0.067 1.00 64.11 N ATOM 453 CA VAL A 31 1.519 8.417 -0.423 1.00 42.13 C ATOM 454 C VAL A 31 1.432 8.024 -1.897 1.00 60.43 C ATOM 455 O VAL A 31 0.687 7.116 -2.269 1.00 42.33 O ATOM 456 CB VAL A 31 0.558 9.597 -0.141 1.00 42.22 C ATOM 457 CG1 VAL A 31 -0.875 9.248 -0.524 1.00 43.43 C ATOM 458 CG2 VAL A 31 0.634 10.009 1.323 1.00 30.52 C ATOM 0 H VAL A 31 3.017 9.724 0.237 1.00 64.11 H new ATOM 0 HA VAL A 31 1.218 7.570 0.193 1.00 42.13 H new ATOM 0 HB VAL A 31 0.873 10.439 -0.758 1.00 42.22 H new ATOM 0 HG11 VAL A 31 -1.525 10.097 -0.314 1.00 43.43 H new ATOM 0 HG12 VAL A 31 -0.920 9.011 -1.587 1.00 43.43 H new ATOM 0 HG13 VAL A 31 -1.206 8.386 0.054 1.00 43.43 H new ATOM 0 HG21 VAL A 31 -0.048 10.840 1.503 1.00 30.52 H new ATOM 0 HG22 VAL A 31 0.353 9.165 1.953 1.00 30.52 H new ATOM 0 HG23 VAL A 31 1.652 10.317 1.562 1.00 30.52 H new ATOM 468 N ALA A 32 2.226 8.696 -2.724 1.00 52.34 N ATOM 469 CA ALA A 32 2.216 8.459 -4.163 1.00 50.32 C ATOM 470 C ALA A 32 2.696 7.050 -4.511 1.00 43.32 C ATOM 471 O ALA A 32 1.959 6.278 -5.122 1.00 13.34 O ATOM 472 CB ALA A 32 3.061 9.503 -4.873 1.00 54.24 C ATOM 0 H ALA A 32 2.887 9.412 -2.421 1.00 52.34 H new ATOM 0 HA ALA A 32 1.185 8.544 -4.506 1.00 50.32 H new ATOM 0 HB1 ALA A 32 3.045 9.315 -5.947 1.00 54.24 H new ATOM 0 HB2 ALA A 32 2.657 10.495 -4.672 1.00 54.24 H new ATOM 0 HB3 ALA A 32 4.087 9.449 -4.510 1.00 54.24 H new ATOM 478 N GLU A 33 3.924 6.715 -4.120 1.00 3.24 N ATOM 479 CA GLU A 33 4.485 5.396 -4.417 1.00 32.15 C ATOM 480 C GLU A 33 3.674 4.270 -3.773 1.00 14.31 C ATOM 481 O GLU A 33 3.625 3.161 -4.307 1.00 32.42 O ATOM 482 CB GLU A 33 5.962 5.298 -4.003 1.00 42.23 C ATOM 483 CG GLU A 33 6.347 6.164 -2.816 1.00 61.35 C ATOM 484 CD GLU A 33 6.825 7.538 -3.236 1.00 13.33 C ATOM 485 OE1 GLU A 33 5.988 8.358 -3.658 1.00 41.22 O ATOM 486 OE2 GLU A 33 8.043 7.802 -3.147 1.00 45.24 O ATOM 0 H GLU A 33 4.547 7.333 -3.600 1.00 3.24 H new ATOM 0 HA GLU A 33 4.427 5.273 -5.499 1.00 32.15 H new ATOM 0 HB2 GLU A 33 6.191 4.259 -3.767 1.00 42.23 H new ATOM 0 HB3 GLU A 33 6.583 5.576 -4.855 1.00 42.23 H new ATOM 0 HG2 GLU A 33 5.489 6.268 -2.152 1.00 61.35 H new ATOM 0 HG3 GLU A 33 7.133 5.667 -2.247 1.00 61.35 H new ATOM 493 N LEU A 34 3.032 4.545 -2.641 1.00 34.01 N ATOM 494 CA LEU A 34 2.156 3.556 -2.020 1.00 75.30 C ATOM 495 C LEU A 34 0.963 3.265 -2.922 1.00 63.10 C ATOM 496 O LEU A 34 0.560 2.113 -3.084 1.00 71.12 O ATOM 497 CB LEU A 34 1.672 4.026 -0.645 1.00 73.52 C ATOM 498 CG LEU A 34 2.745 4.052 0.449 1.00 73.21 C ATOM 499 CD1 LEU A 34 2.155 4.542 1.762 1.00 63.45 C ATOM 500 CD2 LEU A 34 3.360 2.672 0.627 1.00 52.45 C ATOM 0 H LEU A 34 3.100 5.431 -2.141 1.00 34.01 H new ATOM 0 HA LEU A 34 2.732 2.641 -1.882 1.00 75.30 H new ATOM 0 HB2 LEU A 34 1.255 5.028 -0.747 1.00 73.52 H new ATOM 0 HB3 LEU A 34 0.860 3.375 -0.321 1.00 73.52 H new ATOM 0 HG LEU A 34 3.530 4.743 0.143 1.00 73.21 H new ATOM 0 HD11 LEU A 34 2.931 4.554 2.528 1.00 63.45 H new ATOM 0 HD12 LEU A 34 1.760 5.549 1.630 1.00 63.45 H new ATOM 0 HD13 LEU A 34 1.351 3.874 2.071 1.00 63.45 H new ATOM 0 HD21 LEU A 34 4.120 2.710 1.408 1.00 52.45 H new ATOM 0 HD22 LEU A 34 2.584 1.961 0.910 1.00 52.45 H new ATOM 0 HD23 LEU A 34 3.818 2.354 -0.310 1.00 52.45 H new ATOM 512 N LYS A 35 0.415 4.312 -3.528 1.00 41.01 N ATOM 513 CA LYS A 35 -0.693 4.157 -4.460 1.00 71.23 C ATOM 514 C LYS A 35 -0.227 3.493 -5.752 1.00 0.25 C ATOM 515 O LYS A 35 -1.003 2.809 -6.416 1.00 22.43 O ATOM 516 CB LYS A 35 -1.339 5.508 -4.770 1.00 43.34 C ATOM 517 CG LYS A 35 -2.077 6.109 -3.586 1.00 44.45 C ATOM 518 CD LYS A 35 -2.759 7.415 -3.955 1.00 70.02 C ATOM 519 CE LYS A 35 -3.555 7.972 -2.788 1.00 4.31 C ATOM 520 NZ LYS A 35 -4.285 9.212 -3.156 1.00 33.44 N ATOM 0 H LYS A 35 0.720 5.276 -3.390 1.00 41.01 H new ATOM 0 HA LYS A 35 -1.437 3.516 -3.987 1.00 71.23 H new ATOM 0 HB2 LYS A 35 -0.568 6.204 -5.099 1.00 43.34 H new ATOM 0 HB3 LYS A 35 -2.035 5.388 -5.600 1.00 43.34 H new ATOM 0 HG2 LYS A 35 -2.821 5.400 -3.222 1.00 44.45 H new ATOM 0 HG3 LYS A 35 -1.376 6.282 -2.770 1.00 44.45 H new ATOM 0 HD2 LYS A 35 -2.010 8.143 -4.267 1.00 70.02 H new ATOM 0 HD3 LYS A 35 -3.421 7.254 -4.806 1.00 70.02 H new ATOM 0 HE2 LYS A 35 -4.266 7.221 -2.443 1.00 4.31 H new ATOM 0 HE3 LYS A 35 -2.882 8.180 -1.956 1.00 4.31 H new ATOM 0 HZ1 LYS A 35 -4.816 9.560 -2.332 1.00 33.44 H new ATOM 0 HZ2 LYS A 35 -3.605 9.937 -3.462 1.00 33.44 H new ATOM 0 HZ3 LYS A 35 -4.946 9.008 -3.933 1.00 33.44 H new ATOM 534 N GLN A 36 1.042 3.699 -6.102 1.00 41.43 N ATOM 535 CA GLN A 36 1.624 3.069 -7.284 1.00 73.15 C ATOM 536 C GLN A 36 1.562 1.552 -7.162 1.00 51.45 C ATOM 537 O GLN A 36 1.189 0.865 -8.111 1.00 54.00 O ATOM 538 CB GLN A 36 3.069 3.531 -7.492 1.00 40.21 C ATOM 539 CG GLN A 36 3.180 4.996 -7.891 1.00 14.03 C ATOM 540 CD GLN A 36 2.554 5.286 -9.243 1.00 73.52 C ATOM 541 OE1 GLN A 36 2.004 6.363 -9.466 1.00 73.31 O ATOM 542 NE2 GLN A 36 2.665 4.344 -10.167 1.00 32.45 N ATOM 0 H GLN A 36 1.686 4.297 -5.584 1.00 41.43 H new ATOM 0 HA GLN A 36 1.042 3.372 -8.154 1.00 73.15 H new ATOM 0 HB2 GLN A 36 3.631 3.368 -6.573 1.00 40.21 H new ATOM 0 HB3 GLN A 36 3.533 2.915 -8.263 1.00 40.21 H new ATOM 0 HG2 GLN A 36 2.697 5.612 -7.132 1.00 14.03 H new ATOM 0 HG3 GLN A 36 4.231 5.283 -7.913 1.00 14.03 H new ATOM 0 HE21 GLN A 36 3.128 3.463 -9.944 1.00 32.45 H new ATOM 0 HE22 GLN A 36 2.287 4.499 -11.102 1.00 32.45 H new ATOM 551 N GLU A 37 1.912 1.040 -5.986 1.00 20.22 N ATOM 552 CA GLU A 37 1.782 -0.386 -5.708 1.00 72.45 C ATOM 553 C GLU A 37 0.328 -0.821 -5.833 1.00 4.32 C ATOM 554 O GLU A 37 0.015 -1.796 -6.511 1.00 61.01 O ATOM 555 CB GLU A 37 2.302 -0.717 -4.306 1.00 15.40 C ATOM 556 CG GLU A 37 3.811 -0.868 -4.231 1.00 35.11 C ATOM 557 CD GLU A 37 4.314 -2.022 -5.076 1.00 30.42 C ATOM 558 OE1 GLU A 37 4.124 -3.190 -4.672 1.00 74.21 O ATOM 559 OE2 GLU A 37 4.891 -1.765 -6.156 1.00 1.43 O ATOM 0 H GLU A 37 2.287 1.589 -5.213 1.00 20.22 H new ATOM 0 HA GLU A 37 2.381 -0.928 -6.440 1.00 72.45 H new ATOM 0 HB2 GLU A 37 1.990 0.069 -3.618 1.00 15.40 H new ATOM 0 HB3 GLU A 37 1.836 -1.642 -3.965 1.00 15.40 H new ATOM 0 HG2 GLU A 37 4.284 0.056 -4.563 1.00 35.11 H new ATOM 0 HG3 GLU A 37 4.108 -1.023 -3.194 1.00 35.11 H new ATOM 566 N LEU A 38 -0.557 -0.069 -5.194 1.00 10.24 N ATOM 567 CA LEU A 38 -1.979 -0.388 -5.181 1.00 12.31 C ATOM 568 C LEU A 38 -2.555 -0.471 -6.598 1.00 3.14 C ATOM 569 O LEU A 38 -3.173 -1.469 -6.965 1.00 14.13 O ATOM 570 CB LEU A 38 -2.744 0.660 -4.371 1.00 54.04 C ATOM 571 CG LEU A 38 -2.367 0.752 -2.890 1.00 4.01 C ATOM 572 CD1 LEU A 38 -2.984 1.987 -2.269 1.00 43.12 C ATOM 573 CD2 LEU A 38 -2.820 -0.493 -2.138 1.00 15.41 C ATOM 0 H LEU A 38 -0.313 0.773 -4.673 1.00 10.24 H new ATOM 0 HA LEU A 38 -2.094 -1.367 -4.715 1.00 12.31 H new ATOM 0 HB2 LEU A 38 -2.585 1.636 -4.830 1.00 54.04 H new ATOM 0 HB3 LEU A 38 -3.810 0.443 -4.444 1.00 54.04 H new ATOM 0 HG LEU A 38 -1.282 0.822 -2.818 1.00 4.01 H new ATOM 0 HD11 LEU A 38 -2.709 2.041 -1.216 1.00 43.12 H new ATOM 0 HD12 LEU A 38 -2.619 2.875 -2.785 1.00 43.12 H new ATOM 0 HD13 LEU A 38 -4.069 1.936 -2.358 1.00 43.12 H new ATOM 0 HD21 LEU A 38 -2.541 -0.405 -1.088 1.00 15.41 H new ATOM 0 HD22 LEU A 38 -3.902 -0.593 -2.219 1.00 15.41 H new ATOM 0 HD23 LEU A 38 -2.341 -1.372 -2.568 1.00 15.41 H new ATOM 585 N LYS A 39 -2.324 0.560 -7.400 1.00 61.24 N ATOM 586 CA LYS A 39 -2.938 0.645 -8.725 1.00 61.22 C ATOM 587 C LYS A 39 -2.338 -0.373 -9.694 1.00 44.13 C ATOM 588 O LYS A 39 -2.935 -0.692 -10.723 1.00 72.24 O ATOM 589 CB LYS A 39 -2.810 2.067 -9.283 1.00 53.23 C ATOM 590 CG LYS A 39 -1.386 2.501 -9.591 1.00 12.41 C ATOM 591 CD LYS A 39 -1.300 4.006 -9.800 1.00 62.25 C ATOM 592 CE LYS A 39 -2.287 4.490 -10.852 1.00 24.43 C ATOM 593 NZ LYS A 39 -2.258 5.968 -11.004 1.00 65.11 N ATOM 0 H LYS A 39 -1.720 1.347 -7.161 1.00 61.24 H new ATOM 0 HA LYS A 39 -3.996 0.405 -8.616 1.00 61.22 H new ATOM 0 HB2 LYS A 39 -3.403 2.140 -10.195 1.00 53.23 H new ATOM 0 HB3 LYS A 39 -3.241 2.765 -8.565 1.00 53.23 H new ATOM 0 HG2 LYS A 39 -0.729 2.207 -8.773 1.00 12.41 H new ATOM 0 HG3 LYS A 39 -1.032 1.987 -10.484 1.00 12.41 H new ATOM 0 HD2 LYS A 39 -1.496 4.515 -8.857 1.00 62.25 H new ATOM 0 HD3 LYS A 39 -0.287 4.273 -10.102 1.00 62.25 H new ATOM 0 HE2 LYS A 39 -2.055 4.022 -11.809 1.00 24.43 H new ATOM 0 HE3 LYS A 39 -3.293 4.173 -10.578 1.00 24.43 H new ATOM 0 HZ1 LYS A 39 -2.945 6.256 -11.730 1.00 65.11 H new ATOM 0 HZ2 LYS A 39 -2.504 6.415 -10.098 1.00 65.11 H new ATOM 0 HZ3 LYS A 39 -1.305 6.269 -11.291 1.00 65.11 H new ATOM 607 N LEU A 40 -1.156 -0.875 -9.373 1.00 61.34 N ATOM 608 CA LEU A 40 -0.526 -1.905 -10.189 1.00 32.01 C ATOM 609 C LEU A 40 -0.983 -3.298 -9.768 1.00 40.41 C ATOM 610 O LEU A 40 -1.102 -4.199 -10.596 1.00 54.41 O ATOM 611 CB LEU A 40 0.998 -1.813 -10.097 1.00 54.12 C ATOM 612 CG LEU A 40 1.619 -0.590 -10.772 1.00 70.21 C ATOM 613 CD1 LEU A 40 3.132 -0.615 -10.623 1.00 43.52 C ATOM 614 CD2 LEU A 40 1.233 -0.536 -12.242 1.00 11.34 C ATOM 0 H LEU A 40 -0.614 -0.589 -8.557 1.00 61.34 H new ATOM 0 HA LEU A 40 -0.831 -1.736 -11.222 1.00 32.01 H new ATOM 0 HB2 LEU A 40 1.283 -1.811 -9.045 1.00 54.12 H new ATOM 0 HB3 LEU A 40 1.428 -2.711 -10.542 1.00 54.12 H new ATOM 0 HG LEU A 40 1.235 0.305 -10.283 1.00 70.21 H new ATOM 0 HD11 LEU A 40 3.560 0.262 -11.109 1.00 43.52 H new ATOM 0 HD12 LEU A 40 3.394 -0.608 -9.565 1.00 43.52 H new ATOM 0 HD13 LEU A 40 3.529 -1.517 -11.089 1.00 43.52 H new ATOM 0 HD21 LEU A 40 1.685 0.341 -12.705 1.00 11.34 H new ATOM 0 HD22 LEU A 40 1.589 -1.435 -12.745 1.00 11.34 H new ATOM 0 HD23 LEU A 40 0.148 -0.475 -12.331 1.00 11.34 H new ATOM 626 N ARG A 41 -1.261 -3.462 -8.481 1.00 34.35 N ATOM 627 CA ARG A 41 -1.549 -4.779 -7.919 1.00 44.43 C ATOM 628 C ARG A 41 -3.046 -4.966 -7.662 1.00 60.50 C ATOM 629 O ARG A 41 -3.443 -5.763 -6.813 1.00 43.02 O ATOM 630 CB ARG A 41 -0.743 -4.968 -6.629 1.00 12.45 C ATOM 631 CG ARG A 41 0.751 -4.736 -6.832 1.00 25.42 C ATOM 632 CD ARG A 41 1.524 -4.787 -5.524 1.00 12.14 C ATOM 633 NE ARG A 41 1.653 -6.149 -5.020 1.00 60.31 N ATOM 634 CZ ARG A 41 2.681 -6.576 -4.287 1.00 44.50 C ATOM 635 NH1 ARG A 41 3.669 -5.746 -3.955 1.00 22.13 N ATOM 636 NH2 ARG A 41 2.725 -7.843 -3.897 1.00 4.55 N ATOM 0 H ARG A 41 -1.294 -2.699 -7.804 1.00 34.35 H new ATOM 0 HA ARG A 41 -1.254 -5.539 -8.642 1.00 44.43 H new ATOM 0 HB2 ARG A 41 -1.114 -4.280 -5.869 1.00 12.45 H new ATOM 0 HB3 ARG A 41 -0.902 -5.978 -6.250 1.00 12.45 H new ATOM 0 HG2 ARG A 41 1.144 -5.490 -7.514 1.00 25.42 H new ATOM 0 HG3 ARG A 41 0.905 -3.766 -7.305 1.00 25.42 H new ATOM 0 HD2 ARG A 41 2.516 -4.359 -5.672 1.00 12.14 H new ATOM 0 HD3 ARG A 41 1.019 -4.171 -4.780 1.00 12.14 H new ATOM 0 HE ARG A 41 0.913 -6.815 -5.242 1.00 60.31 H new ATOM 0 HH11 ARG A 41 3.643 -4.774 -4.262 1.00 22.13 H new ATOM 0 HH12 ARG A 41 4.451 -6.083 -3.394 1.00 22.13 H new ATOM 0 HH21 ARG A 41 1.975 -8.483 -4.158 1.00 4.55 H new ATOM 0 HH22 ARG A 41 3.509 -8.177 -3.336 1.00 4.55 H new ATOM 650 N SER A 42 -3.862 -4.220 -8.410 1.00 34.01 N ATOM 651 CA SER A 42 -5.320 -4.372 -8.380 1.00 44.43 C ATOM 652 C SER A 42 -5.884 -4.027 -6.998 1.00 25.34 C ATOM 653 O SER A 42 -6.823 -4.660 -6.507 1.00 1.44 O ATOM 654 CB SER A 42 -5.706 -5.804 -8.783 1.00 52.22 C ATOM 655 OG SER A 42 -7.073 -5.888 -9.165 1.00 61.34 O ATOM 0 H SER A 42 -3.534 -3.497 -9.051 1.00 34.01 H new ATOM 0 HA SER A 42 -5.754 -3.675 -9.097 1.00 44.43 H new ATOM 0 HB2 SER A 42 -5.076 -6.133 -9.609 1.00 52.22 H new ATOM 0 HB3 SER A 42 -5.518 -6.481 -7.949 1.00 52.22 H new ATOM 0 HG SER A 42 -7.635 -5.517 -8.453 1.00 61.34 H new ATOM 661 N LEU A 43 -5.320 -2.999 -6.386 1.00 74.12 N ATOM 662 CA LEU A 43 -5.739 -2.561 -5.066 1.00 43.54 C ATOM 663 C LEU A 43 -6.313 -1.148 -5.126 1.00 42.42 C ATOM 664 O LEU A 43 -5.875 -0.332 -5.939 1.00 23.01 O ATOM 665 CB LEU A 43 -4.545 -2.595 -4.118 1.00 61.42 C ATOM 666 CG LEU A 43 -4.028 -3.989 -3.765 1.00 73.00 C ATOM 667 CD1 LEU A 43 -2.609 -3.909 -3.225 1.00 61.20 C ATOM 668 CD2 LEU A 43 -4.945 -4.636 -2.743 1.00 72.15 C ATOM 0 H LEU A 43 -4.562 -2.447 -6.788 1.00 74.12 H new ATOM 0 HA LEU A 43 -6.516 -3.233 -4.701 1.00 43.54 H new ATOM 0 HB2 LEU A 43 -3.730 -2.027 -4.567 1.00 61.42 H new ATOM 0 HB3 LEU A 43 -4.820 -2.084 -3.196 1.00 61.42 H new ATOM 0 HG LEU A 43 -4.018 -4.599 -4.668 1.00 73.00 H new ATOM 0 HD11 LEU A 43 -2.256 -4.911 -2.979 1.00 61.20 H new ATOM 0 HD12 LEU A 43 -1.957 -3.470 -3.980 1.00 61.20 H new ATOM 0 HD13 LEU A 43 -2.595 -3.289 -2.329 1.00 61.20 H new ATOM 0 HD21 LEU A 43 -4.571 -5.629 -2.496 1.00 72.15 H new ATOM 0 HD22 LEU A 43 -4.974 -4.024 -1.841 1.00 72.15 H new ATOM 0 HD23 LEU A 43 -5.950 -4.720 -3.157 1.00 72.15 H new ATOM 680 N PRO A 44 -7.315 -0.852 -4.282 1.00 34.24 N ATOM 681 CA PRO A 44 -7.889 0.496 -4.173 1.00 21.22 C ATOM 682 C PRO A 44 -6.860 1.519 -3.691 1.00 43.31 C ATOM 683 O PRO A 44 -6.290 1.375 -2.605 1.00 52.20 O ATOM 684 CB PRO A 44 -9.006 0.337 -3.134 1.00 23.31 C ATOM 685 CG PRO A 44 -9.287 -1.126 -3.082 1.00 65.01 C ATOM 686 CD PRO A 44 -7.986 -1.807 -3.386 1.00 3.15 C ATOM 0 HA PRO A 44 -8.241 0.865 -5.136 1.00 21.22 H new ATOM 0 HB2 PRO A 44 -8.694 0.713 -2.160 1.00 23.31 H new ATOM 0 HB3 PRO A 44 -9.895 0.899 -3.422 1.00 23.31 H new ATOM 0 HG2 PRO A 44 -9.660 -1.417 -2.100 1.00 65.01 H new ATOM 0 HG3 PRO A 44 -10.051 -1.403 -3.808 1.00 65.01 H new ATOM 0 HD2 PRO A 44 -7.405 -1.989 -2.482 1.00 3.15 H new ATOM 0 HD3 PRO A 44 -8.139 -2.773 -3.867 1.00 3.15 H new ATOM 694 N VAL A 45 -6.623 2.543 -4.503 1.00 20.22 N ATOM 695 CA VAL A 45 -5.643 3.574 -4.175 1.00 15.11 C ATOM 696 C VAL A 45 -6.240 4.641 -3.266 1.00 12.43 C ATOM 697 O VAL A 45 -5.520 5.444 -2.680 1.00 11.23 O ATOM 698 CB VAL A 45 -5.081 4.257 -5.440 1.00 55.54 C ATOM 699 CG1 VAL A 45 -4.393 3.243 -6.334 1.00 22.31 C ATOM 700 CG2 VAL A 45 -6.180 4.985 -6.200 1.00 40.35 C ATOM 0 H VAL A 45 -7.097 2.682 -5.395 1.00 20.22 H new ATOM 0 HA VAL A 45 -4.831 3.067 -3.655 1.00 15.11 H new ATOM 0 HB VAL A 45 -4.343 4.995 -5.126 1.00 55.54 H new ATOM 0 HG11 VAL A 45 -4.004 3.744 -7.220 1.00 22.31 H new ATOM 0 HG12 VAL A 45 -3.571 2.777 -5.790 1.00 22.31 H new ATOM 0 HG13 VAL A 45 -5.109 2.478 -6.635 1.00 22.31 H new ATOM 0 HG21 VAL A 45 -5.758 5.458 -7.087 1.00 40.35 H new ATOM 0 HG22 VAL A 45 -6.948 4.272 -6.500 1.00 40.35 H new ATOM 0 HG23 VAL A 45 -6.622 5.747 -5.559 1.00 40.35 H new ATOM 710 N SER A 46 -7.559 4.640 -3.151 1.00 1.45 N ATOM 711 CA SER A 46 -8.253 5.630 -2.349 1.00 42.03 C ATOM 712 C SER A 46 -8.024 5.378 -0.860 1.00 21.44 C ATOM 713 O SER A 46 -8.173 4.254 -0.378 1.00 23.44 O ATOM 714 CB SER A 46 -9.742 5.612 -2.691 1.00 11.42 C ATOM 715 OG SER A 46 -10.239 4.285 -2.715 1.00 32.22 O ATOM 0 H SER A 46 -8.170 3.961 -3.605 1.00 1.45 H new ATOM 0 HA SER A 46 -7.855 6.619 -2.577 1.00 42.03 H new ATOM 0 HB2 SER A 46 -10.295 6.199 -1.957 1.00 11.42 H new ATOM 0 HB3 SER A 46 -9.902 6.082 -3.661 1.00 11.42 H new ATOM 0 HG SER A 46 -11.194 4.297 -2.934 1.00 32.22 H new ATOM 721 N GLY A 47 -7.646 6.422 -0.143 1.00 71.34 N ATOM 722 CA GLY A 47 -7.394 6.299 1.274 1.00 73.12 C ATOM 723 C GLY A 47 -6.222 7.148 1.718 1.00 33.22 C ATOM 724 O GLY A 47 -5.466 7.655 0.891 1.00 22.00 O ATOM 0 H GLY A 47 -7.508 7.359 -0.521 1.00 71.34 H new ATOM 0 HA2 GLY A 47 -8.285 6.594 1.828 1.00 73.12 H new ATOM 0 HA3 GLY A 47 -7.198 5.255 1.518 1.00 73.12 H new ATOM 728 N THR A 48 -6.074 7.306 3.023 1.00 10.11 N ATOM 729 CA THR A 48 -4.992 8.092 3.589 1.00 3.14 C ATOM 730 C THR A 48 -3.743 7.238 3.790 1.00 62.50 C ATOM 731 O THR A 48 -3.739 6.051 3.460 1.00 63.43 O ATOM 732 CB THR A 48 -5.421 8.700 4.933 1.00 22.13 C ATOM 733 OG1 THR A 48 -6.080 7.700 5.724 1.00 64.30 O ATOM 734 CG2 THR A 48 -6.346 9.888 4.720 1.00 4.20 C ATOM 0 H THR A 48 -6.698 6.895 3.717 1.00 10.11 H new ATOM 0 HA THR A 48 -4.758 8.893 2.888 1.00 3.14 H new ATOM 0 HB THR A 48 -4.532 9.051 5.456 1.00 22.13 H new ATOM 0 HG1 THR A 48 -6.352 8.088 6.582 1.00 64.30 H new ATOM 0 HG21 THR A 48 -6.636 10.301 5.686 1.00 4.20 H new ATOM 0 HG22 THR A 48 -5.829 10.652 4.139 1.00 4.20 H new ATOM 0 HG23 THR A 48 -7.237 9.564 4.182 1.00 4.20 H new ATOM 742 N LYS A 49 -2.691 7.843 4.342 1.00 24.11 N ATOM 743 CA LYS A 49 -1.429 7.146 4.589 1.00 50.20 C ATOM 744 C LYS A 49 -1.658 5.871 5.401 1.00 12.03 C ATOM 745 O LYS A 49 -1.158 4.803 5.049 1.00 34.24 O ATOM 746 CB LYS A 49 -0.460 8.074 5.331 1.00 61.42 C ATOM 747 CG LYS A 49 0.885 7.446 5.668 1.00 52.14 C ATOM 748 CD LYS A 49 1.728 7.190 4.425 1.00 43.00 C ATOM 749 CE LYS A 49 3.081 6.593 4.788 1.00 44.44 C ATOM 750 NZ LYS A 49 3.926 7.543 5.560 1.00 4.13 N ATOM 0 H LYS A 49 -2.689 8.822 4.628 1.00 24.11 H new ATOM 0 HA LYS A 49 -0.997 6.865 3.629 1.00 50.20 H new ATOM 0 HB2 LYS A 49 -0.289 8.962 4.722 1.00 61.42 H new ATOM 0 HB3 LYS A 49 -0.932 8.407 6.255 1.00 61.42 H new ATOM 0 HG2 LYS A 49 1.431 8.102 6.346 1.00 52.14 H new ATOM 0 HG3 LYS A 49 0.723 6.506 6.195 1.00 52.14 H new ATOM 0 HD2 LYS A 49 1.197 6.513 3.756 1.00 43.00 H new ATOM 0 HD3 LYS A 49 1.874 8.124 3.883 1.00 43.00 H new ATOM 0 HE2 LYS A 49 2.931 5.686 5.373 1.00 44.44 H new ATOM 0 HE3 LYS A 49 3.604 6.302 3.877 1.00 44.44 H new ATOM 0 HZ1 LYS A 49 4.834 7.676 5.071 1.00 4.13 H new ATOM 0 HZ2 LYS A 49 3.438 8.458 5.637 1.00 4.13 H new ATOM 0 HZ3 LYS A 49 4.097 7.161 6.512 1.00 4.13 H new ATOM 764 N THR A 50 -2.432 5.993 6.472 1.00 61.33 N ATOM 765 CA THR A 50 -2.741 4.860 7.333 1.00 54.52 C ATOM 766 C THR A 50 -3.476 3.767 6.553 1.00 13.43 C ATOM 767 O THR A 50 -3.144 2.583 6.658 1.00 75.10 O ATOM 768 CB THR A 50 -3.600 5.307 8.533 1.00 72.12 C ATOM 769 OG1 THR A 50 -2.972 6.419 9.194 1.00 71.31 O ATOM 770 CG2 THR A 50 -3.797 4.170 9.527 1.00 54.42 C ATOM 0 H THR A 50 -2.859 6.871 6.766 1.00 61.33 H new ATOM 0 HA THR A 50 -1.798 4.456 7.702 1.00 54.52 H new ATOM 0 HB THR A 50 -4.578 5.605 8.155 1.00 72.12 H new ATOM 0 HG1 THR A 50 -3.522 6.701 9.955 1.00 71.31 H new ATOM 0 HG21 THR A 50 -4.407 4.517 10.361 1.00 54.42 H new ATOM 0 HG22 THR A 50 -4.298 3.338 9.033 1.00 54.42 H new ATOM 0 HG23 THR A 50 -2.827 3.840 9.899 1.00 54.42 H new ATOM 778 N GLU A 51 -4.455 4.179 5.749 1.00 30.23 N ATOM 779 CA GLU A 51 -5.243 3.249 4.945 1.00 60.11 C ATOM 780 C GLU A 51 -4.353 2.464 3.991 1.00 11.22 C ATOM 781 O GLU A 51 -4.452 1.240 3.901 1.00 4.35 O ATOM 782 CB GLU A 51 -6.294 4.012 4.142 1.00 54.22 C ATOM 783 CG GLU A 51 -7.318 4.729 5.000 1.00 41.43 C ATOM 784 CD GLU A 51 -8.282 3.781 5.677 1.00 2.22 C ATOM 785 OE1 GLU A 51 -7.920 3.197 6.718 1.00 52.41 O ATOM 786 OE2 GLU A 51 -9.416 3.632 5.177 1.00 3.05 O ATOM 0 H GLU A 51 -4.722 5.157 5.638 1.00 30.23 H new ATOM 0 HA GLU A 51 -5.734 2.550 5.622 1.00 60.11 H new ATOM 0 HB2 GLU A 51 -5.793 4.741 3.505 1.00 54.22 H new ATOM 0 HB3 GLU A 51 -6.811 3.315 3.482 1.00 54.22 H new ATOM 0 HG2 GLU A 51 -6.802 5.318 5.758 1.00 41.43 H new ATOM 0 HG3 GLU A 51 -7.879 5.429 4.380 1.00 41.43 H new ATOM 793 N LEU A 52 -3.480 3.181 3.289 1.00 64.24 N ATOM 794 CA LEU A 52 -2.592 2.574 2.302 1.00 70.33 C ATOM 795 C LEU A 52 -1.721 1.504 2.947 1.00 35.25 C ATOM 796 O LEU A 52 -1.607 0.390 2.436 1.00 3.31 O ATOM 797 CB LEU A 52 -1.706 3.640 1.649 1.00 41.53 C ATOM 798 CG LEU A 52 -2.447 4.852 1.079 1.00 52.44 C ATOM 799 CD1 LEU A 52 -1.468 5.818 0.437 1.00 64.44 C ATOM 800 CD2 LEU A 52 -3.510 4.424 0.082 1.00 4.22 C ATOM 0 H LEU A 52 -3.368 4.190 3.387 1.00 64.24 H new ATOM 0 HA LEU A 52 -3.210 2.108 1.534 1.00 70.33 H new ATOM 0 HB2 LEU A 52 -0.985 3.991 2.387 1.00 41.53 H new ATOM 0 HB3 LEU A 52 -1.137 3.173 0.845 1.00 41.53 H new ATOM 0 HG LEU A 52 -2.947 5.361 1.903 1.00 52.44 H new ATOM 0 HD11 LEU A 52 -2.011 6.674 0.037 1.00 64.44 H new ATOM 0 HD12 LEU A 52 -0.751 6.160 1.184 1.00 64.44 H new ATOM 0 HD13 LEU A 52 -0.937 5.315 -0.371 1.00 64.44 H new ATOM 0 HD21 LEU A 52 -4.020 5.305 -0.307 1.00 4.22 H new ATOM 0 HD22 LEU A 52 -3.041 3.884 -0.741 1.00 4.22 H new ATOM 0 HD23 LEU A 52 -4.233 3.775 0.577 1.00 4.22 H new ATOM 812 N ILE A 53 -1.128 1.845 4.087 1.00 41.34 N ATOM 813 CA ILE A 53 -0.252 0.925 4.805 1.00 31.31 C ATOM 814 C ILE A 53 -1.001 -0.342 5.213 1.00 10.22 C ATOM 815 O ILE A 53 -0.549 -1.453 4.930 1.00 22.52 O ATOM 816 CB ILE A 53 0.356 1.584 6.067 1.00 63.44 C ATOM 817 CG1 ILE A 53 1.187 2.810 5.682 1.00 35.00 C ATOM 818 CG2 ILE A 53 1.213 0.585 6.838 1.00 40.32 C ATOM 819 CD1 ILE A 53 1.718 3.585 6.871 1.00 65.41 C ATOM 0 H ILE A 53 -1.239 2.755 4.535 1.00 41.34 H new ATOM 0 HA ILE A 53 0.556 0.663 4.122 1.00 31.31 H new ATOM 0 HB ILE A 53 -0.462 1.905 6.712 1.00 63.44 H new ATOM 0 HG12 ILE A 53 2.026 2.490 5.065 1.00 35.00 H new ATOM 0 HG13 ILE A 53 0.576 3.474 5.070 1.00 35.00 H new ATOM 0 HG21 ILE A 53 1.630 1.069 7.721 1.00 40.32 H new ATOM 0 HG22 ILE A 53 0.598 -0.261 7.145 1.00 40.32 H new ATOM 0 HG23 ILE A 53 2.024 0.232 6.200 1.00 40.32 H new ATOM 0 HD11 ILE A 53 2.297 4.439 6.519 1.00 65.41 H new ATOM 0 HD12 ILE A 53 0.884 3.937 7.478 1.00 65.41 H new ATOM 0 HD13 ILE A 53 2.356 2.937 7.472 1.00 65.41 H new ATOM 831 N GLU A 54 -2.146 -0.174 5.863 1.00 3.31 N ATOM 832 CA GLU A 54 -2.911 -1.314 6.356 1.00 11.51 C ATOM 833 C GLU A 54 -3.441 -2.176 5.214 1.00 14.15 C ATOM 834 O GLU A 54 -3.414 -3.403 5.294 1.00 45.31 O ATOM 835 CB GLU A 54 -4.067 -0.856 7.244 1.00 52.12 C ATOM 836 CG GLU A 54 -3.618 -0.273 8.573 1.00 32.14 C ATOM 837 CD GLU A 54 -4.740 -0.228 9.589 1.00 54.33 C ATOM 838 OE1 GLU A 54 -5.125 -1.304 10.094 1.00 74.34 O ATOM 839 OE2 GLU A 54 -5.242 0.876 9.890 1.00 21.20 O ATOM 0 H GLU A 54 -2.564 0.735 6.061 1.00 3.31 H new ATOM 0 HA GLU A 54 -2.229 -1.922 6.951 1.00 11.51 H new ATOM 0 HB2 GLU A 54 -4.652 -0.109 6.708 1.00 52.12 H new ATOM 0 HB3 GLU A 54 -4.727 -1.703 7.432 1.00 52.12 H new ATOM 0 HG2 GLU A 54 -2.796 -0.869 8.969 1.00 32.14 H new ATOM 0 HG3 GLU A 54 -3.234 0.735 8.414 1.00 32.14 H new ATOM 846 N ARG A 55 -3.905 -1.535 4.150 1.00 34.34 N ATOM 847 CA ARG A 55 -4.439 -2.253 2.999 1.00 24.22 C ATOM 848 C ARG A 55 -3.358 -3.112 2.356 1.00 72.24 C ATOM 849 O ARG A 55 -3.609 -4.251 1.959 1.00 44.31 O ATOM 850 CB ARG A 55 -5.021 -1.268 1.984 1.00 53.24 C ATOM 851 CG ARG A 55 -5.683 -1.934 0.788 1.00 34.00 C ATOM 852 CD ARG A 55 -6.535 -0.943 0.020 1.00 31.40 C ATOM 853 NE ARG A 55 -7.567 -0.363 0.873 1.00 12.24 N ATOM 854 CZ ARG A 55 -7.950 0.908 0.823 1.00 24.51 C ATOM 855 NH1 ARG A 55 -7.436 1.728 -0.087 1.00 63.15 N ATOM 856 NH2 ARG A 55 -8.860 1.351 1.681 1.00 25.04 N ATOM 0 H ARG A 55 -3.923 -0.519 4.059 1.00 34.34 H new ATOM 0 HA ARG A 55 -5.238 -2.911 3.340 1.00 24.22 H new ATOM 0 HB2 ARG A 55 -5.753 -0.635 2.486 1.00 53.24 H new ATOM 0 HB3 ARG A 55 -4.224 -0.615 1.629 1.00 53.24 H new ATOM 0 HG2 ARG A 55 -4.920 -2.350 0.130 1.00 34.00 H new ATOM 0 HG3 ARG A 55 -6.301 -2.766 1.126 1.00 34.00 H new ATOM 0 HD2 ARG A 55 -5.903 -0.151 -0.381 1.00 31.40 H new ATOM 0 HD3 ARG A 55 -7.000 -1.441 -0.830 1.00 31.40 H new ATOM 0 HE ARG A 55 -8.024 -0.973 1.551 1.00 12.24 H new ATOM 0 HH11 ARG A 55 -6.744 1.383 -0.752 1.00 63.15 H new ATOM 0 HH12 ARG A 55 -7.734 2.703 -0.121 1.00 63.15 H new ATOM 0 HH21 ARG A 55 -9.260 0.717 2.373 1.00 25.04 H new ATOM 0 HH22 ARG A 55 -9.159 2.326 1.649 1.00 25.04 H new ATOM 870 N LEU A 56 -2.154 -2.564 2.266 1.00 41.13 N ATOM 871 CA LEU A 56 -1.015 -3.310 1.752 1.00 2.51 C ATOM 872 C LEU A 56 -0.679 -4.482 2.670 1.00 24.34 C ATOM 873 O LEU A 56 -0.456 -5.599 2.205 1.00 53.22 O ATOM 874 CB LEU A 56 0.202 -2.393 1.594 1.00 65.11 C ATOM 875 CG LEU A 56 0.136 -1.425 0.414 1.00 54.12 C ATOM 876 CD1 LEU A 56 1.319 -0.472 0.443 1.00 61.22 C ATOM 877 CD2 LEU A 56 0.110 -2.195 -0.898 1.00 53.33 C ATOM 0 H LEU A 56 -1.941 -1.605 2.542 1.00 41.13 H new ATOM 0 HA LEU A 56 -1.282 -3.705 0.772 1.00 2.51 H new ATOM 0 HB2 LEU A 56 0.324 -1.816 2.511 1.00 65.11 H new ATOM 0 HB3 LEU A 56 1.092 -3.012 1.486 1.00 65.11 H new ATOM 0 HG LEU A 56 -0.781 -0.841 0.495 1.00 54.12 H new ATOM 0 HD11 LEU A 56 1.257 0.211 -0.404 1.00 61.22 H new ATOM 0 HD12 LEU A 56 1.303 0.099 1.371 1.00 61.22 H new ATOM 0 HD13 LEU A 56 2.246 -1.041 0.383 1.00 61.22 H new ATOM 0 HD21 LEU A 56 0.063 -1.493 -1.731 1.00 53.33 H new ATOM 0 HD22 LEU A 56 1.013 -2.799 -0.983 1.00 53.33 H new ATOM 0 HD23 LEU A 56 -0.765 -2.845 -0.921 1.00 53.33 H new ATOM 889 N ARG A 57 -0.658 -4.219 3.973 1.00 33.45 N ATOM 890 CA ARG A 57 -0.361 -5.247 4.968 1.00 25.12 C ATOM 891 C ARG A 57 -1.343 -6.412 4.871 1.00 53.14 C ATOM 892 O ARG A 57 -0.944 -7.575 4.911 1.00 5.10 O ATOM 893 CB ARG A 57 -0.395 -4.644 6.378 1.00 53.12 C ATOM 894 CG ARG A 57 0.755 -3.686 6.657 1.00 23.05 C ATOM 895 CD ARG A 57 0.503 -2.843 7.900 1.00 73.20 C ATOM 896 NE ARG A 57 0.353 -3.651 9.110 1.00 71.23 N ATOM 897 CZ ARG A 57 0.150 -3.139 10.325 1.00 22.13 C ATOM 898 NH1 ARG A 57 0.074 -1.824 10.500 1.00 23.03 N ATOM 899 NH2 ARG A 57 0.019 -3.946 11.368 1.00 61.11 N ATOM 0 H ARG A 57 -0.844 -3.297 4.367 1.00 33.45 H new ATOM 0 HA ARG A 57 0.639 -5.631 4.767 1.00 25.12 H new ATOM 0 HB2 ARG A 57 -1.339 -4.116 6.516 1.00 53.12 H new ATOM 0 HB3 ARG A 57 -0.371 -5.451 7.110 1.00 53.12 H new ATOM 0 HG2 ARG A 57 1.677 -4.253 6.784 1.00 23.05 H new ATOM 0 HG3 ARG A 57 0.899 -3.031 5.797 1.00 23.05 H new ATOM 0 HD2 ARG A 57 1.330 -2.145 8.034 1.00 73.20 H new ATOM 0 HD3 ARG A 57 -0.397 -2.246 7.753 1.00 73.20 H new ATOM 0 HE ARG A 57 0.407 -4.666 9.019 1.00 71.23 H new ATOM 0 HH11 ARG A 57 0.171 -1.197 9.702 1.00 23.03 H new ATOM 0 HH12 ARG A 57 -0.081 -1.442 11.433 1.00 23.03 H new ATOM 0 HH21 ARG A 57 0.073 -4.957 11.241 1.00 61.11 H new ATOM 0 HH22 ARG A 57 -0.136 -3.557 12.298 1.00 61.11 H new ATOM 913 N ALA A 58 -2.624 -6.093 4.733 1.00 4.22 N ATOM 914 CA ALA A 58 -3.657 -7.114 4.617 1.00 62.15 C ATOM 915 C ALA A 58 -3.528 -7.874 3.301 1.00 12.31 C ATOM 916 O ALA A 58 -3.736 -9.085 3.248 1.00 54.40 O ATOM 917 CB ALA A 58 -5.037 -6.483 4.738 1.00 51.01 C ATOM 0 H ALA A 58 -2.972 -5.135 4.699 1.00 4.22 H new ATOM 0 HA ALA A 58 -3.526 -7.827 5.431 1.00 62.15 H new ATOM 0 HB1 ALA A 58 -5.800 -7.257 4.650 1.00 51.01 H new ATOM 0 HB2 ALA A 58 -5.129 -5.992 5.707 1.00 51.01 H new ATOM 0 HB3 ALA A 58 -5.172 -5.748 3.944 1.00 51.01 H new ATOM 923 N TYR A 59 -3.170 -7.157 2.242 1.00 11.03 N ATOM 924 CA TYR A 59 -3.022 -7.757 0.920 1.00 13.11 C ATOM 925 C TYR A 59 -1.835 -8.716 0.868 1.00 42.34 C ATOM 926 O TYR A 59 -1.971 -9.856 0.419 1.00 5.24 O ATOM 927 CB TYR A 59 -2.867 -6.665 -0.145 1.00 23.23 C ATOM 928 CG TYR A 59 -2.414 -7.176 -1.494 1.00 3.03 C ATOM 929 CD1 TYR A 59 -3.258 -7.932 -2.301 1.00 45.23 C ATOM 930 CD2 TYR A 59 -1.135 -6.902 -1.958 1.00 3.40 C ATOM 931 CE1 TYR A 59 -2.835 -8.399 -3.532 1.00 62.33 C ATOM 932 CE2 TYR A 59 -0.707 -7.363 -3.182 1.00 21.11 C ATOM 933 CZ TYR A 59 -1.558 -8.110 -3.966 1.00 11.25 C ATOM 934 OH TYR A 59 -1.122 -8.576 -5.185 1.00 32.54 O ATOM 0 H TYR A 59 -2.976 -6.156 2.273 1.00 11.03 H new ATOM 0 HA TYR A 59 -3.925 -8.332 0.714 1.00 13.11 H new ATOM 0 HB2 TYR A 59 -3.821 -6.152 -0.265 1.00 23.23 H new ATOM 0 HB3 TYR A 59 -2.150 -5.925 0.211 1.00 23.23 H new ATOM 0 HD1 TYR A 59 -4.258 -8.157 -1.961 1.00 45.23 H new ATOM 0 HD2 TYR A 59 -0.464 -6.316 -1.348 1.00 3.40 H new ATOM 0 HE1 TYR A 59 -3.500 -8.986 -4.149 1.00 62.33 H new ATOM 0 HE2 TYR A 59 0.292 -7.140 -3.526 1.00 21.11 H new ATOM 0 HH TYR A 59 -1.884 -8.654 -5.797 1.00 32.54 H new ATOM 944 N GLN A 60 -0.671 -8.259 1.322 1.00 14.53 N ATOM 945 CA GLN A 60 0.540 -9.072 1.243 1.00 14.31 C ATOM 946 C GLN A 60 0.444 -10.281 2.162 1.00 4.40 C ATOM 947 O GLN A 60 1.040 -11.320 1.886 1.00 63.32 O ATOM 948 CB GLN A 60 1.789 -8.264 1.594 1.00 1.22 C ATOM 949 CG GLN A 60 3.079 -9.004 1.277 1.00 70.35 C ATOM 950 CD GLN A 60 4.072 -8.983 2.419 1.00 71.51 C ATOM 951 OE1 GLN A 60 4.905 -8.085 2.520 1.00 42.32 O ATOM 952 NE2 GLN A 60 3.992 -9.975 3.288 1.00 22.10 N ATOM 0 H GLN A 60 -0.540 -7.340 1.744 1.00 14.53 H new ATOM 0 HA GLN A 60 0.627 -9.410 0.210 1.00 14.31 H new ATOM 0 HB2 GLN A 60 1.772 -7.322 1.046 1.00 1.22 H new ATOM 0 HB3 GLN A 60 1.769 -8.016 2.655 1.00 1.22 H new ATOM 0 HG2 GLN A 60 2.845 -10.039 1.026 1.00 70.35 H new ATOM 0 HG3 GLN A 60 3.539 -8.558 0.395 1.00 70.35 H new ATOM 0 HE21 GLN A 60 3.286 -10.702 3.169 1.00 22.10 H new ATOM 0 HE22 GLN A 60 4.636 -10.014 4.078 1.00 22.10 H new ATOM 961 N ASP A 61 -0.308 -10.136 3.250 1.00 13.33 N ATOM 962 CA ASP A 61 -0.518 -11.224 4.205 1.00 23.03 C ATOM 963 C ASP A 61 -1.064 -12.462 3.506 1.00 22.43 C ATOM 964 O ASP A 61 -0.643 -13.584 3.784 1.00 35.14 O ATOM 965 CB ASP A 61 -1.492 -10.782 5.304 1.00 10.35 C ATOM 966 CG ASP A 61 -1.888 -11.917 6.233 1.00 21.31 C ATOM 967 OD1 ASP A 61 -1.163 -12.169 7.216 1.00 61.12 O ATOM 968 OD2 ASP A 61 -2.942 -12.546 5.995 1.00 62.44 O ATOM 0 H ASP A 61 -0.786 -9.269 3.495 1.00 13.33 H new ATOM 0 HA ASP A 61 0.444 -11.472 4.652 1.00 23.03 H new ATOM 0 HB2 ASP A 61 -1.035 -9.983 5.888 1.00 10.35 H new ATOM 0 HB3 ASP A 61 -2.388 -10.367 4.843 1.00 10.35 H new ATOM 973 N GLN A 62 -1.990 -12.239 2.581 1.00 11.42 N ATOM 974 CA GLN A 62 -2.622 -13.324 1.838 1.00 64.31 C ATOM 975 C GLN A 62 -1.610 -14.013 0.925 1.00 13.15 C ATOM 976 O GLN A 62 -1.727 -15.201 0.626 1.00 60.23 O ATOM 977 CB GLN A 62 -3.788 -12.777 1.012 1.00 45.43 C ATOM 978 CG GLN A 62 -4.696 -11.856 1.809 1.00 50.33 C ATOM 979 CD GLN A 62 -5.857 -11.312 1.000 1.00 52.15 C ATOM 980 OE1 GLN A 62 -5.774 -11.157 -0.221 1.00 32.25 O ATOM 981 NE2 GLN A 62 -6.949 -11.005 1.683 1.00 25.01 N ATOM 0 H GLN A 62 -2.322 -11.309 2.326 1.00 11.42 H new ATOM 0 HA GLN A 62 -2.999 -14.059 2.549 1.00 64.31 H new ATOM 0 HB2 GLN A 62 -3.395 -12.236 0.152 1.00 45.43 H new ATOM 0 HB3 GLN A 62 -4.374 -13.610 0.624 1.00 45.43 H new ATOM 0 HG2 GLN A 62 -5.085 -12.398 2.671 1.00 50.33 H new ATOM 0 HG3 GLN A 62 -4.109 -11.023 2.195 1.00 50.33 H new ATOM 0 HE21 GLN A 62 -6.976 -11.149 2.692 1.00 25.01 H new ATOM 0 HE22 GLN A 62 -7.763 -10.625 1.200 1.00 25.01 H new