USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl -144:sc= -0.292 (180deg=-0.979) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -2.05 X(o=-2,f=-1.8) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= 0.929 (180deg=0.789) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.0401 X(o=-0.04,f=0.018) USER MOD Single : A 62 GLN : amide:sc= 0.488 X(o=0.49,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 8.091 -4.041 -1.442 1.00 72.31 N ATOM 314 CA LEU A 22 7.336 -2.845 -1.842 1.00 64.35 C ATOM 315 C LEU A 22 8.232 -1.823 -2.570 1.00 33.11 C ATOM 316 O LEU A 22 9.441 -1.778 -2.345 1.00 65.31 O ATOM 317 CB LEU A 22 6.725 -2.170 -0.605 1.00 32.33 C ATOM 318 CG LEU A 22 5.761 -3.030 0.223 1.00 0.32 C ATOM 319 CD1 LEU A 22 5.298 -2.269 1.466 1.00 21.13 C ATOM 320 CD2 LEU A 22 4.566 -3.471 -0.618 1.00 60.25 C ATOM 0 HA LEU A 22 6.551 -3.170 -2.524 1.00 64.35 H new ATOM 0 HB2 LEU A 22 7.537 -1.842 0.044 1.00 32.33 H new ATOM 0 HB3 LEU A 22 6.195 -1.274 -0.929 1.00 32.33 H new ATOM 0 HG LEU A 22 6.293 -3.925 0.546 1.00 0.32 H new ATOM 0 HD11 LEU A 22 4.615 -2.894 2.042 1.00 21.13 H new ATOM 0 HD12 LEU A 22 6.162 -2.015 2.080 1.00 21.13 H new ATOM 0 HD13 LEU A 22 4.786 -1.355 1.164 1.00 21.13 H new ATOM 0 HD21 LEU A 22 3.897 -4.079 -0.009 1.00 60.25 H new ATOM 0 HD22 LEU A 22 4.031 -2.593 -0.978 1.00 60.25 H new ATOM 0 HD23 LEU A 22 4.916 -4.057 -1.468 1.00 60.25 H new ATOM 332 N PRO A 23 7.651 -0.988 -3.450 1.00 72.14 N ATOM 333 CA PRO A 23 8.378 0.125 -4.079 1.00 72.33 C ATOM 334 C PRO A 23 8.726 1.228 -3.061 1.00 54.41 C ATOM 335 O PRO A 23 7.836 1.890 -2.531 1.00 41.32 O ATOM 336 CB PRO A 23 7.395 0.657 -5.142 1.00 21.20 C ATOM 337 CG PRO A 23 6.328 -0.386 -5.258 1.00 51.10 C ATOM 338 CD PRO A 23 6.260 -1.064 -3.919 1.00 34.33 C ATOM 0 HA PRO A 23 9.331 -0.195 -4.499 1.00 72.33 H new ATOM 0 HB2 PRO A 23 6.974 1.617 -4.842 1.00 21.20 H new ATOM 0 HB3 PRO A 23 7.897 0.813 -6.097 1.00 21.20 H new ATOM 0 HG2 PRO A 23 5.369 0.064 -5.516 1.00 51.10 H new ATOM 0 HG3 PRO A 23 6.566 -1.101 -6.045 1.00 51.10 H new ATOM 0 HD2 PRO A 23 5.575 -0.555 -3.241 1.00 34.33 H new ATOM 0 HD3 PRO A 23 5.917 -2.095 -4.004 1.00 34.33 H new ATOM 346 N ALA A 24 10.020 1.427 -2.799 1.00 33.02 N ATOM 347 CA ALA A 24 10.484 2.402 -1.795 1.00 33.52 C ATOM 348 C ALA A 24 9.792 3.775 -1.919 1.00 13.31 C ATOM 349 O ALA A 24 9.585 4.470 -0.922 1.00 21.43 O ATOM 350 CB ALA A 24 11.997 2.563 -1.892 1.00 71.13 C ATOM 0 H ALA A 24 10.773 0.925 -3.269 1.00 33.02 H new ATOM 0 HA ALA A 24 10.212 2.005 -0.817 1.00 33.52 H new ATOM 0 HB1 ALA A 24 12.335 3.285 -1.148 1.00 71.13 H new ATOM 0 HB2 ALA A 24 12.478 1.602 -1.710 1.00 71.13 H new ATOM 0 HB3 ALA A 24 12.262 2.918 -2.888 1.00 71.13 H new ATOM 356 N ASN A 25 9.414 4.143 -3.140 1.00 34.34 N ATOM 357 CA ASN A 25 8.770 5.435 -3.405 1.00 51.32 C ATOM 358 C ASN A 25 7.253 5.410 -3.111 1.00 43.53 C ATOM 359 O ASN A 25 6.478 6.096 -3.778 1.00 63.02 O ATOM 360 CB ASN A 25 9.006 5.832 -4.868 1.00 24.05 C ATOM 361 CG ASN A 25 10.480 5.858 -5.227 1.00 33.45 C ATOM 362 OD1 ASN A 25 11.039 4.860 -5.672 1.00 65.40 O ATOM 363 ND2 ASN A 25 11.126 6.989 -5.030 1.00 74.44 N ATOM 0 H ASN A 25 9.542 3.563 -3.969 1.00 34.34 H new ATOM 0 HA ASN A 25 9.218 6.169 -2.734 1.00 51.32 H new ATOM 0 HB2 ASN A 25 8.488 5.130 -5.521 1.00 24.05 H new ATOM 0 HB3 ASN A 25 8.573 6.816 -5.050 1.00 24.05 H new ATOM 0 HD21 ASN A 25 12.120 7.053 -5.249 1.00 74.44 H new ATOM 0 HD22 ASN A 25 10.632 7.800 -4.659 1.00 74.44 H new ATOM 370 N LEU A 26 6.835 4.641 -2.101 1.00 24.30 N ATOM 371 CA LEU A 26 5.412 4.556 -1.720 1.00 2.21 C ATOM 372 C LEU A 26 4.776 5.946 -1.529 1.00 32.33 C ATOM 373 O LEU A 26 3.787 6.279 -2.181 1.00 15.32 O ATOM 374 CB LEU A 26 5.243 3.737 -0.428 1.00 1.22 C ATOM 375 CG LEU A 26 5.564 2.238 -0.544 1.00 52.21 C ATOM 376 CD1 LEU A 26 5.406 1.543 0.807 1.00 51.02 C ATOM 377 CD2 LEU A 26 4.676 1.572 -1.596 1.00 23.43 C ATOM 0 H LEU A 26 7.456 4.068 -1.530 1.00 24.30 H new ATOM 0 HA LEU A 26 4.897 4.058 -2.542 1.00 2.21 H new ATOM 0 HB2 LEU A 26 5.884 4.169 0.341 1.00 1.22 H new ATOM 0 HB3 LEU A 26 4.215 3.844 -0.083 1.00 1.22 H new ATOM 0 HG LEU A 26 6.602 2.140 -0.860 1.00 52.21 H new ATOM 0 HD11 LEU A 26 5.638 0.483 0.700 1.00 51.02 H new ATOM 0 HD12 LEU A 26 6.087 1.993 1.529 1.00 51.02 H new ATOM 0 HD13 LEU A 26 4.380 1.656 1.157 1.00 51.02 H new ATOM 0 HD21 LEU A 26 4.921 0.512 -1.661 1.00 23.43 H new ATOM 0 HD22 LEU A 26 3.629 1.686 -1.314 1.00 23.43 H new ATOM 0 HD23 LEU A 26 4.844 2.043 -2.565 1.00 23.43 H new ATOM 389 N ASP A 27 5.354 6.754 -0.642 1.00 75.23 N ATOM 390 CA ASP A 27 4.811 8.084 -0.338 1.00 55.11 C ATOM 391 C ASP A 27 4.872 9.021 -1.564 1.00 15.51 C ATOM 392 O ASP A 27 4.120 9.995 -1.655 1.00 70.24 O ATOM 393 CB ASP A 27 5.575 8.699 0.840 1.00 4.23 C ATOM 394 CG ASP A 27 4.879 9.926 1.406 1.00 35.11 C ATOM 395 OD1 ASP A 27 3.996 9.763 2.273 1.00 74.03 O ATOM 396 OD2 ASP A 27 5.195 11.057 0.970 1.00 10.05 O ATOM 0 H ASP A 27 6.197 6.515 -0.120 1.00 75.23 H new ATOM 0 HA ASP A 27 3.761 7.966 -0.069 1.00 55.11 H new ATOM 0 HB2 ASP A 27 5.686 7.953 1.627 1.00 4.23 H new ATOM 0 HB3 ASP A 27 6.579 8.972 0.515 1.00 4.23 H new ATOM 401 N ASP A 28 5.767 8.713 -2.500 1.00 73.42 N ATOM 402 CA ASP A 28 5.919 9.500 -3.729 1.00 31.03 C ATOM 403 C ASP A 28 4.765 9.234 -4.714 1.00 51.11 C ATOM 404 O ASP A 28 4.333 10.136 -5.438 1.00 13.21 O ATOM 405 CB ASP A 28 7.271 9.178 -4.384 1.00 21.13 C ATOM 406 CG ASP A 28 7.459 9.868 -5.726 1.00 31.53 C ATOM 407 OD1 ASP A 28 7.717 11.089 -5.744 1.00 41.51 O ATOM 408 OD2 ASP A 28 7.344 9.191 -6.769 1.00 44.24 O ATOM 0 H ASP A 28 6.404 7.919 -2.433 1.00 73.42 H new ATOM 0 HA ASP A 28 5.888 10.557 -3.466 1.00 31.03 H new ATOM 0 HB2 ASP A 28 8.075 9.477 -3.712 1.00 21.13 H new ATOM 0 HB3 ASP A 28 7.355 8.100 -4.521 1.00 21.13 H new ATOM 413 N MET A 29 4.267 8.000 -4.735 1.00 43.03 N ATOM 414 CA MET A 29 3.172 7.631 -5.637 1.00 43.43 C ATOM 415 C MET A 29 1.831 8.211 -5.161 1.00 34.23 C ATOM 416 O MET A 29 1.616 8.417 -3.964 1.00 44.03 O ATOM 417 CB MET A 29 3.069 6.107 -5.770 1.00 74.31 C ATOM 418 CG MET A 29 4.347 5.446 -6.268 1.00 4.52 C ATOM 419 SD MET A 29 4.109 3.712 -6.714 1.00 70.03 S ATOM 420 CE MET A 29 3.424 3.049 -5.198 1.00 60.44 C ATOM 0 H MET A 29 4.600 7.240 -4.142 1.00 43.03 H new ATOM 0 HA MET A 29 3.397 8.057 -6.615 1.00 43.43 H new ATOM 0 HB2 MET A 29 2.806 5.684 -4.800 1.00 74.31 H new ATOM 0 HB3 MET A 29 2.256 5.865 -6.454 1.00 74.31 H new ATOM 0 HG2 MET A 29 4.719 5.992 -7.135 1.00 4.52 H new ATOM 0 HG3 MET A 29 5.112 5.516 -5.495 1.00 4.52 H new ATOM 0 HE1 MET A 29 3.794 2.035 -5.044 1.00 60.44 H new ATOM 0 HE2 MET A 29 3.724 3.676 -4.358 1.00 60.44 H new ATOM 0 HE3 MET A 29 2.336 3.032 -5.267 1.00 60.44 H new ATOM 430 N LYS A 30 0.937 8.473 -6.108 1.00 21.53 N ATOM 431 CA LYS A 30 -0.367 9.067 -5.804 1.00 0.24 C ATOM 432 C LYS A 30 -1.275 8.091 -5.038 1.00 60.01 C ATOM 433 O LYS A 30 -1.137 6.872 -5.161 1.00 13.25 O ATOM 434 CB LYS A 30 -1.050 9.523 -7.103 1.00 32.24 C ATOM 435 CG LYS A 30 -0.288 10.626 -7.839 1.00 73.24 C ATOM 436 CD LYS A 30 -0.908 10.957 -9.196 1.00 23.52 C ATOM 437 CE LYS A 30 -0.813 9.780 -10.162 1.00 40.11 C ATOM 438 NZ LYS A 30 -1.413 10.093 -11.487 1.00 53.20 N ATOM 0 H LYS A 30 1.089 8.284 -7.099 1.00 21.53 H new ATOM 0 HA LYS A 30 -0.199 9.930 -5.160 1.00 0.24 H new ATOM 0 HB2 LYS A 30 -1.161 8.665 -7.766 1.00 32.24 H new ATOM 0 HB3 LYS A 30 -2.054 9.879 -6.871 1.00 32.24 H new ATOM 0 HG2 LYS A 30 -0.269 11.525 -7.222 1.00 73.24 H new ATOM 0 HG3 LYS A 30 0.747 10.316 -7.982 1.00 73.24 H new ATOM 0 HD2 LYS A 30 -1.954 11.233 -9.061 1.00 23.52 H new ATOM 0 HD3 LYS A 30 -0.403 11.822 -9.626 1.00 23.52 H new ATOM 0 HE2 LYS A 30 0.233 9.504 -10.294 1.00 40.11 H new ATOM 0 HE3 LYS A 30 -1.319 8.916 -9.731 1.00 40.11 H new ATOM 0 HZ1 LYS A 30 -1.326 9.266 -12.111 1.00 53.20 H new ATOM 0 HZ2 LYS A 30 -2.418 10.331 -11.365 1.00 53.20 H new ATOM 0 HZ3 LYS A 30 -0.915 10.901 -11.912 1.00 53.20 H new ATOM 452 N VAL A 31 -2.211 8.640 -4.258 1.00 41.05 N ATOM 453 CA VAL A 31 -3.122 7.835 -3.427 1.00 52.22 C ATOM 454 C VAL A 31 -3.781 6.691 -4.221 1.00 3.54 C ATOM 455 O VAL A 31 -3.868 5.560 -3.735 1.00 64.42 O ATOM 456 CB VAL A 31 -4.218 8.726 -2.784 1.00 45.32 C ATOM 457 CG1 VAL A 31 -5.198 7.890 -1.959 1.00 72.13 C ATOM 458 CG2 VAL A 31 -3.582 9.818 -1.923 1.00 30.12 C ATOM 0 H VAL A 31 -2.361 9.646 -4.182 1.00 41.05 H new ATOM 0 HA VAL A 31 -2.513 7.388 -2.641 1.00 52.22 H new ATOM 0 HB VAL A 31 -4.780 9.201 -3.588 1.00 45.32 H new ATOM 0 HG11 VAL A 31 -5.954 8.542 -1.521 1.00 72.13 H new ATOM 0 HG12 VAL A 31 -5.681 7.155 -2.603 1.00 72.13 H new ATOM 0 HG13 VAL A 31 -4.658 7.376 -1.164 1.00 72.13 H new ATOM 0 HG21 VAL A 31 -4.365 10.434 -1.480 1.00 30.12 H new ATOM 0 HG22 VAL A 31 -2.990 9.359 -1.132 1.00 30.12 H new ATOM 0 HG23 VAL A 31 -2.938 10.441 -2.543 1.00 30.12 H new ATOM 468 N ALA A 32 -4.232 6.984 -5.442 1.00 61.21 N ATOM 469 CA ALA A 32 -4.814 5.958 -6.320 1.00 35.44 C ATOM 470 C ALA A 32 -3.818 4.819 -6.605 1.00 65.11 C ATOM 471 O ALA A 32 -4.174 3.640 -6.549 1.00 3.13 O ATOM 472 CB ALA A 32 -5.287 6.586 -7.628 1.00 75.52 C ATOM 0 H ALA A 32 -4.207 7.920 -5.848 1.00 61.21 H new ATOM 0 HA ALA A 32 -5.670 5.527 -5.800 1.00 35.44 H new ATOM 0 HB1 ALA A 32 -5.715 5.815 -8.268 1.00 75.52 H new ATOM 0 HB2 ALA A 32 -6.042 7.343 -7.416 1.00 75.52 H new ATOM 0 HB3 ALA A 32 -4.441 7.050 -8.136 1.00 75.52 H new ATOM 478 N GLU A 33 -2.565 5.179 -6.892 1.00 4.45 N ATOM 479 CA GLU A 33 -1.509 4.191 -7.157 1.00 11.12 C ATOM 480 C GLU A 33 -1.238 3.325 -5.916 1.00 71.12 C ATOM 481 O GLU A 33 -0.965 2.129 -6.026 1.00 51.33 O ATOM 482 CB GLU A 33 -0.219 4.897 -7.602 1.00 25.53 C ATOM 483 CG GLU A 33 -0.378 5.717 -8.879 1.00 61.30 C ATOM 484 CD GLU A 33 0.908 6.407 -9.305 1.00 13.42 C ATOM 485 OE1 GLU A 33 1.190 7.514 -8.805 1.00 71.25 O ATOM 486 OE2 GLU A 33 1.640 5.849 -10.149 1.00 30.23 O ATOM 0 H GLU A 33 -2.253 6.149 -6.948 1.00 4.45 H new ATOM 0 HA GLU A 33 -1.851 3.538 -7.959 1.00 11.12 H new ATOM 0 HB2 GLU A 33 0.121 5.552 -6.800 1.00 25.53 H new ATOM 0 HB3 GLU A 33 0.559 4.150 -7.755 1.00 25.53 H new ATOM 0 HG2 GLU A 33 -0.718 5.065 -9.683 1.00 61.30 H new ATOM 0 HG3 GLU A 33 -1.154 6.468 -8.728 1.00 61.30 H new ATOM 493 N LEU A 34 -1.320 3.940 -4.736 1.00 1.43 N ATOM 494 CA LEU A 34 -1.162 3.215 -3.469 1.00 3.30 C ATOM 495 C LEU A 34 -2.348 2.268 -3.214 1.00 52.52 C ATOM 496 O LEU A 34 -2.169 1.138 -2.756 1.00 15.44 O ATOM 497 CB LEU A 34 -1.005 4.200 -2.303 1.00 62.53 C ATOM 498 CG LEU A 34 0.303 5.009 -2.300 1.00 72.33 C ATOM 499 CD1 LEU A 34 0.310 6.013 -1.150 1.00 13.21 C ATOM 500 CD2 LEU A 34 1.510 4.074 -2.220 1.00 73.51 C ATOM 0 H LEU A 34 -1.495 4.939 -4.628 1.00 1.43 H new ATOM 0 HA LEU A 34 -0.259 2.609 -3.542 1.00 3.30 H new ATOM 0 HB2 LEU A 34 -1.844 4.896 -2.321 1.00 62.53 H new ATOM 0 HB3 LEU A 34 -1.072 3.644 -1.368 1.00 62.53 H new ATOM 0 HG LEU A 34 0.369 5.567 -3.234 1.00 72.33 H new ATOM 0 HD11 LEU A 34 1.243 6.576 -1.164 1.00 13.21 H new ATOM 0 HD12 LEU A 34 -0.530 6.699 -1.261 1.00 13.21 H new ATOM 0 HD13 LEU A 34 0.221 5.482 -0.202 1.00 13.21 H new ATOM 0 HD21 LEU A 34 2.427 4.663 -2.219 1.00 73.51 H new ATOM 0 HD22 LEU A 34 1.455 3.486 -1.304 1.00 73.51 H new ATOM 0 HD23 LEU A 34 1.510 3.405 -3.080 1.00 73.51 H new ATOM 512 N LYS A 35 -3.561 2.729 -3.517 1.00 43.43 N ATOM 513 CA LYS A 35 -4.749 1.874 -3.420 1.00 21.21 C ATOM 514 C LYS A 35 -4.707 0.759 -4.476 1.00 43.14 C ATOM 515 O LYS A 35 -5.262 -0.322 -4.276 1.00 32.33 O ATOM 516 CB LYS A 35 -6.038 2.705 -3.548 1.00 23.12 C ATOM 517 CG LYS A 35 -6.233 3.680 -2.391 1.00 14.32 C ATOM 518 CD LYS A 35 -7.605 4.351 -2.405 1.00 50.31 C ATOM 519 CE LYS A 35 -7.779 5.289 -1.211 1.00 23.42 C ATOM 520 NZ LYS A 35 -9.159 5.835 -1.112 1.00 33.31 N ATOM 0 H LYS A 35 -3.749 3.682 -3.830 1.00 43.43 H new ATOM 0 HA LYS A 35 -4.749 1.407 -2.435 1.00 21.21 H new ATOM 0 HB2 LYS A 35 -6.014 3.261 -4.485 1.00 23.12 H new ATOM 0 HB3 LYS A 35 -6.894 2.033 -3.598 1.00 23.12 H new ATOM 0 HG2 LYS A 35 -6.104 3.148 -1.448 1.00 14.32 H new ATOM 0 HG3 LYS A 35 -5.459 4.446 -2.433 1.00 14.32 H new ATOM 0 HD2 LYS A 35 -7.728 4.912 -3.331 1.00 50.31 H new ATOM 0 HD3 LYS A 35 -8.384 3.589 -2.388 1.00 50.31 H new ATOM 0 HE2 LYS A 35 -7.537 4.753 -0.293 1.00 23.42 H new ATOM 0 HE3 LYS A 35 -7.071 6.113 -1.294 1.00 23.42 H new ATOM 0 HZ1 LYS A 35 -9.225 6.465 -0.287 1.00 33.31 H new ATOM 0 HZ2 LYS A 35 -9.383 6.371 -1.975 1.00 33.31 H new ATOM 0 HZ3 LYS A 35 -9.835 5.052 -1.005 1.00 33.31 H new ATOM 534 N GLN A 36 -4.038 1.027 -5.599 1.00 12.25 N ATOM 535 CA GLN A 36 -3.790 0.002 -6.622 1.00 50.44 C ATOM 536 C GLN A 36 -2.881 -1.099 -6.050 1.00 23.34 C ATOM 537 O GLN A 36 -3.136 -2.291 -6.239 1.00 61.35 O ATOM 538 CB GLN A 36 -3.150 0.633 -7.869 1.00 53.14 C ATOM 539 CG GLN A 36 -3.069 -0.302 -9.079 1.00 70.12 C ATOM 540 CD GLN A 36 -4.436 -0.678 -9.634 1.00 12.43 C ATOM 541 OE1 GLN A 36 -5.393 0.080 -9.531 1.00 52.34 O ATOM 542 NE2 GLN A 36 -4.535 -1.842 -10.244 1.00 62.31 N ATOM 0 H GLN A 36 -3.657 1.945 -5.826 1.00 12.25 H new ATOM 0 HA GLN A 36 -4.741 -0.443 -6.913 1.00 50.44 H new ATOM 0 HB2 GLN A 36 -3.721 1.519 -8.147 1.00 53.14 H new ATOM 0 HB3 GLN A 36 -2.144 0.969 -7.616 1.00 53.14 H new ATOM 0 HG2 GLN A 36 -2.484 0.178 -9.864 1.00 70.12 H new ATOM 0 HG3 GLN A 36 -2.536 -1.210 -8.795 1.00 70.12 H new ATOM 0 HE21 GLN A 36 -3.720 -2.452 -10.314 1.00 62.31 H new ATOM 0 HE22 GLN A 36 -5.426 -2.133 -10.646 1.00 62.31 H new ATOM 551 N GLU A 37 -1.830 -0.679 -5.336 1.00 60.11 N ATOM 552 CA GLU A 37 -0.931 -1.602 -4.626 1.00 51.44 C ATOM 553 C GLU A 37 -1.713 -2.548 -3.699 1.00 4.00 C ATOM 554 O GLU A 37 -1.405 -3.739 -3.595 1.00 23.55 O ATOM 555 CB GLU A 37 0.082 -0.804 -3.789 1.00 3.40 C ATOM 556 CG GLU A 37 1.101 -0.016 -4.603 1.00 15.31 C ATOM 557 CD GLU A 37 2.094 -0.909 -5.331 1.00 75.12 C ATOM 558 OE1 GLU A 37 2.883 -1.598 -4.651 1.00 34.00 O ATOM 559 OE2 GLU A 37 2.096 -0.922 -6.580 1.00 4.10 O ATOM 0 H GLU A 37 -1.578 0.304 -5.233 1.00 60.11 H new ATOM 0 HA GLU A 37 -0.412 -2.201 -5.375 1.00 51.44 H new ATOM 0 HB2 GLU A 37 -0.463 -0.112 -3.147 1.00 3.40 H new ATOM 0 HB3 GLU A 37 0.615 -1.494 -3.135 1.00 3.40 H new ATOM 0 HG2 GLU A 37 0.577 0.604 -5.330 1.00 15.31 H new ATOM 0 HG3 GLU A 37 1.644 0.659 -3.941 1.00 15.31 H new ATOM 566 N LEU A 38 -2.715 -1.999 -3.018 1.00 14.12 N ATOM 567 CA LEU A 38 -3.547 -2.773 -2.095 1.00 51.23 C ATOM 568 C LEU A 38 -4.466 -3.761 -2.833 1.00 71.43 C ATOM 569 O LEU A 38 -4.412 -4.969 -2.595 1.00 11.42 O ATOM 570 CB LEU A 38 -4.390 -1.823 -1.233 1.00 64.03 C ATOM 571 CG LEU A 38 -3.598 -0.932 -0.261 1.00 54.35 C ATOM 572 CD1 LEU A 38 -4.515 0.091 0.390 1.00 44.24 C ATOM 573 CD2 LEU A 38 -2.908 -1.776 0.808 1.00 41.00 C ATOM 0 H LEU A 38 -2.973 -1.015 -3.087 1.00 14.12 H new ATOM 0 HA LEU A 38 -2.879 -3.356 -1.461 1.00 51.23 H new ATOM 0 HB2 LEU A 38 -4.973 -1.181 -1.894 1.00 64.03 H new ATOM 0 HB3 LEU A 38 -5.100 -2.417 -0.658 1.00 64.03 H new ATOM 0 HG LEU A 38 -2.833 -0.405 -0.831 1.00 54.35 H new ATOM 0 HD11 LEU A 38 -3.938 0.713 1.075 1.00 44.24 H new ATOM 0 HD12 LEU A 38 -4.964 0.719 -0.380 1.00 44.24 H new ATOM 0 HD13 LEU A 38 -5.301 -0.424 0.942 1.00 44.24 H new ATOM 0 HD21 LEU A 38 -2.354 -1.125 1.484 1.00 41.00 H new ATOM 0 HD22 LEU A 38 -3.657 -2.332 1.372 1.00 41.00 H new ATOM 0 HD23 LEU A 38 -2.220 -2.475 0.332 1.00 41.00 H new ATOM 585 N LYS A 39 -5.302 -3.247 -3.735 1.00 43.41 N ATOM 586 CA LYS A 39 -6.319 -4.068 -4.412 1.00 70.03 C ATOM 587 C LYS A 39 -5.696 -5.233 -5.204 1.00 61.34 C ATOM 588 O LYS A 39 -6.223 -6.346 -5.193 1.00 71.23 O ATOM 589 CB LYS A 39 -7.196 -3.196 -5.326 1.00 73.24 C ATOM 590 CG LYS A 39 -6.452 -2.553 -6.495 1.00 54.40 C ATOM 591 CD LYS A 39 -7.337 -1.574 -7.265 1.00 34.20 C ATOM 592 CE LYS A 39 -7.739 -0.377 -6.406 1.00 74.13 C ATOM 593 NZ LYS A 39 -8.600 0.583 -7.148 1.00 24.33 N ATOM 0 H LYS A 39 -5.299 -2.267 -4.017 1.00 43.41 H new ATOM 0 HA LYS A 39 -6.946 -4.508 -3.637 1.00 70.03 H new ATOM 0 HB2 LYS A 39 -8.007 -3.808 -5.721 1.00 73.24 H new ATOM 0 HB3 LYS A 39 -7.653 -2.409 -4.726 1.00 73.24 H new ATOM 0 HG2 LYS A 39 -5.572 -2.030 -6.121 1.00 54.40 H new ATOM 0 HG3 LYS A 39 -6.097 -3.331 -7.171 1.00 54.40 H new ATOM 0 HD2 LYS A 39 -6.807 -1.224 -8.151 1.00 34.20 H new ATOM 0 HD3 LYS A 39 -8.233 -2.089 -7.612 1.00 34.20 H new ATOM 0 HE2 LYS A 39 -8.269 -0.729 -5.521 1.00 74.13 H new ATOM 0 HE3 LYS A 39 -6.842 0.136 -6.058 1.00 74.13 H new ATOM 0 HZ1 LYS A 39 -8.848 1.379 -6.526 1.00 24.33 H new ATOM 0 HZ2 LYS A 39 -8.086 0.940 -7.979 1.00 24.33 H new ATOM 0 HZ3 LYS A 39 -9.468 0.102 -7.458 1.00 24.33 H new ATOM 607 N LEU A 40 -4.559 -4.986 -5.860 1.00 12.34 N ATOM 608 CA LEU A 40 -3.877 -6.029 -6.645 1.00 34.53 C ATOM 609 C LEU A 40 -3.370 -7.181 -5.760 1.00 72.25 C ATOM 610 O LEU A 40 -2.989 -8.239 -6.264 1.00 23.15 O ATOM 611 CB LEU A 40 -2.701 -5.429 -7.432 1.00 50.23 C ATOM 612 CG LEU A 40 -3.083 -4.438 -8.543 1.00 4.11 C ATOM 613 CD1 LEU A 40 -1.836 -3.891 -9.232 1.00 61.54 C ATOM 614 CD2 LEU A 40 -4.019 -5.095 -9.560 1.00 73.52 C ATOM 0 H LEU A 40 -4.090 -4.080 -5.866 1.00 12.34 H new ATOM 0 HA LEU A 40 -4.612 -6.436 -7.339 1.00 34.53 H new ATOM 0 HB2 LEU A 40 -2.038 -4.923 -6.730 1.00 50.23 H new ATOM 0 HB3 LEU A 40 -2.131 -6.245 -7.877 1.00 50.23 H new ATOM 0 HG LEU A 40 -3.613 -3.603 -8.084 1.00 4.11 H new ATOM 0 HD11 LEU A 40 -2.130 -3.192 -10.015 1.00 61.54 H new ATOM 0 HD12 LEU A 40 -1.213 -3.376 -8.501 1.00 61.54 H new ATOM 0 HD13 LEU A 40 -1.274 -4.714 -9.673 1.00 61.54 H new ATOM 0 HD21 LEU A 40 -4.276 -4.375 -10.337 1.00 73.52 H new ATOM 0 HD22 LEU A 40 -3.521 -5.953 -10.011 1.00 73.52 H new ATOM 0 HD23 LEU A 40 -4.928 -5.426 -9.057 1.00 73.52 H new ATOM 626 N ARG A 41 -3.351 -6.967 -4.446 1.00 1.03 N ATOM 627 CA ARG A 41 -2.900 -7.989 -3.495 1.00 53.44 C ATOM 628 C ARG A 41 -3.972 -8.278 -2.424 1.00 12.24 C ATOM 629 O ARG A 41 -3.657 -8.734 -1.319 1.00 23.01 O ATOM 630 CB ARG A 41 -1.568 -7.547 -2.859 1.00 3.52 C ATOM 631 CG ARG A 41 -0.405 -7.537 -3.855 1.00 4.51 C ATOM 632 CD ARG A 41 0.906 -7.055 -3.237 1.00 61.45 C ATOM 633 NE ARG A 41 0.893 -5.620 -2.950 1.00 13.33 N ATOM 634 CZ ARG A 41 1.683 -4.746 -3.528 1.00 22.55 C ATOM 635 NH1 ARG A 41 2.484 -5.100 -4.482 1.00 30.12 N ATOM 636 NH2 ARG A 41 1.646 -3.509 -3.166 1.00 13.14 N ATOM 0 H ARG A 41 -3.643 -6.092 -4.011 1.00 1.03 H new ATOM 0 HA ARG A 41 -2.738 -8.923 -4.033 1.00 53.44 H new ATOM 0 HB2 ARG A 41 -1.687 -6.549 -2.437 1.00 3.52 H new ATOM 0 HB3 ARG A 41 -1.326 -8.216 -2.033 1.00 3.52 H new ATOM 0 HG2 ARG A 41 -0.265 -8.543 -4.252 1.00 4.51 H new ATOM 0 HG3 ARG A 41 -0.661 -6.895 -4.698 1.00 4.51 H new ATOM 0 HD2 ARG A 41 1.094 -7.605 -2.315 1.00 61.45 H new ATOM 0 HD3 ARG A 41 1.729 -7.280 -3.916 1.00 61.45 H new ATOM 0 HE ARG A 41 0.228 -5.277 -2.257 1.00 13.33 H new ATOM 0 HH11 ARG A 41 2.507 -6.071 -4.795 1.00 30.12 H new ATOM 0 HH12 ARG A 41 3.092 -4.408 -4.921 1.00 30.12 H new ATOM 0 HH21 ARG A 41 1.004 -3.212 -2.432 1.00 13.14 H new ATOM 0 HH22 ARG A 41 2.259 -2.828 -3.614 1.00 13.14 H new ATOM 650 N SER A 42 -5.239 -8.026 -2.779 1.00 51.05 N ATOM 651 CA SER A 42 -6.399 -8.362 -1.924 1.00 32.24 C ATOM 652 C SER A 42 -6.410 -7.593 -0.591 1.00 22.31 C ATOM 653 O SER A 42 -6.903 -8.096 0.420 1.00 32.20 O ATOM 654 CB SER A 42 -6.453 -9.878 -1.655 1.00 54.44 C ATOM 655 OG SER A 42 -6.679 -10.611 -2.852 1.00 23.41 O ATOM 0 H SER A 42 -5.494 -7.585 -3.663 1.00 51.05 H new ATOM 0 HA SER A 42 -7.286 -8.054 -2.478 1.00 32.24 H new ATOM 0 HB2 SER A 42 -5.517 -10.202 -1.200 1.00 54.44 H new ATOM 0 HB3 SER A 42 -7.246 -10.094 -0.939 1.00 54.44 H new ATOM 0 HG SER A 42 -6.706 -11.569 -2.649 1.00 23.41 H new ATOM 661 N LEU A 43 -5.902 -6.368 -0.598 1.00 24.41 N ATOM 662 CA LEU A 43 -5.891 -5.519 0.606 1.00 43.51 C ATOM 663 C LEU A 43 -6.976 -4.422 0.542 1.00 31.24 C ATOM 664 O LEU A 43 -7.284 -3.903 -0.533 1.00 53.13 O ATOM 665 CB LEU A 43 -4.505 -4.886 0.769 1.00 11.13 C ATOM 666 CG LEU A 43 -3.374 -5.862 1.138 1.00 14.02 C ATOM 667 CD1 LEU A 43 -2.008 -5.211 0.939 1.00 41.11 C ATOM 668 CD2 LEU A 43 -3.531 -6.336 2.582 1.00 10.30 C ATOM 0 H LEU A 43 -5.489 -5.931 -1.422 1.00 24.41 H new ATOM 0 HA LEU A 43 -6.114 -6.147 1.469 1.00 43.51 H new ATOM 0 HB2 LEU A 43 -4.241 -4.386 -0.163 1.00 11.13 H new ATOM 0 HB3 LEU A 43 -4.564 -4.116 1.539 1.00 11.13 H new ATOM 0 HG LEU A 43 -3.440 -6.726 0.476 1.00 14.02 H new ATOM 0 HD11 LEU A 43 -1.225 -5.920 1.206 1.00 41.11 H new ATOM 0 HD12 LEU A 43 -1.893 -4.919 -0.105 1.00 41.11 H new ATOM 0 HD13 LEU A 43 -1.930 -4.328 1.573 1.00 41.11 H new ATOM 0 HD21 LEU A 43 -2.724 -7.026 2.828 1.00 10.30 H new ATOM 0 HD22 LEU A 43 -3.492 -5.478 3.253 1.00 10.30 H new ATOM 0 HD23 LEU A 43 -4.489 -6.843 2.696 1.00 10.30 H new ATOM 680 N PRO A 44 -7.578 -4.061 1.700 1.00 54.40 N ATOM 681 CA PRO A 44 -8.610 -3.003 1.769 1.00 13.14 C ATOM 682 C PRO A 44 -8.080 -1.621 1.347 1.00 11.12 C ATOM 683 O PRO A 44 -6.999 -1.206 1.767 1.00 20.44 O ATOM 684 CB PRO A 44 -9.016 -2.988 3.254 1.00 13.21 C ATOM 685 CG PRO A 44 -8.557 -4.302 3.798 1.00 20.24 C ATOM 686 CD PRO A 44 -7.317 -4.656 3.024 1.00 32.40 C ATOM 0 HA PRO A 44 -9.435 -3.207 1.087 1.00 13.14 H new ATOM 0 HB2 PRO A 44 -8.547 -2.158 3.782 1.00 13.21 H new ATOM 0 HB3 PRO A 44 -10.094 -2.870 3.367 1.00 13.21 H new ATOM 0 HG2 PRO A 44 -8.345 -4.231 4.865 1.00 20.24 H new ATOM 0 HG3 PRO A 44 -9.325 -5.065 3.676 1.00 20.24 H new ATOM 0 HD2 PRO A 44 -6.420 -4.241 3.484 1.00 32.40 H new ATOM 0 HD3 PRO A 44 -7.173 -5.735 2.962 1.00 32.40 H new ATOM 694 N VAL A 45 -8.855 -0.900 0.534 1.00 11.32 N ATOM 695 CA VAL A 45 -8.427 0.407 -0.002 1.00 1.13 C ATOM 696 C VAL A 45 -9.209 1.583 0.614 1.00 22.14 C ATOM 697 O VAL A 45 -9.116 2.717 0.142 1.00 64.43 O ATOM 698 CB VAL A 45 -8.597 0.447 -1.542 1.00 63.04 C ATOM 699 CG1 VAL A 45 -7.756 -0.641 -2.207 1.00 71.30 C ATOM 700 CG2 VAL A 45 -10.071 0.305 -1.929 1.00 31.23 C ATOM 0 H VAL A 45 -9.783 -1.193 0.229 1.00 11.32 H new ATOM 0 HA VAL A 45 -7.376 0.519 0.265 1.00 1.13 H new ATOM 0 HB VAL A 45 -8.244 1.415 -1.898 1.00 63.04 H new ATOM 0 HG11 VAL A 45 -7.890 -0.595 -3.288 1.00 71.30 H new ATOM 0 HG12 VAL A 45 -6.704 -0.487 -1.965 1.00 71.30 H new ATOM 0 HG13 VAL A 45 -8.072 -1.619 -1.843 1.00 71.30 H new ATOM 0 HG21 VAL A 45 -10.167 0.336 -3.014 1.00 31.23 H new ATOM 0 HG22 VAL A 45 -10.455 -0.645 -1.558 1.00 31.23 H new ATOM 0 HG23 VAL A 45 -10.643 1.123 -1.491 1.00 31.23 H new ATOM 710 N SER A 46 -9.952 1.314 1.683 1.00 30.42 N ATOM 711 CA SER A 46 -10.850 2.318 2.286 1.00 43.32 C ATOM 712 C SER A 46 -10.115 3.327 3.185 1.00 54.31 C ATOM 713 O SER A 46 -10.751 4.118 3.882 1.00 21.04 O ATOM 714 CB SER A 46 -11.946 1.619 3.102 1.00 22.04 C ATOM 715 OG SER A 46 -12.695 0.720 2.300 1.00 23.01 O ATOM 0 H SER A 46 -9.956 0.411 2.157 1.00 30.42 H new ATOM 0 HA SER A 46 -11.285 2.879 1.459 1.00 43.32 H new ATOM 0 HB2 SER A 46 -11.494 1.077 3.933 1.00 22.04 H new ATOM 0 HB3 SER A 46 -12.613 2.366 3.534 1.00 22.04 H new ATOM 0 HG SER A 46 -13.384 0.289 2.848 1.00 23.01 H new ATOM 721 N GLY A 47 -8.785 3.308 3.170 1.00 43.41 N ATOM 722 CA GLY A 47 -8.013 4.221 4.014 1.00 23.51 C ATOM 723 C GLY A 47 -7.353 5.366 3.246 1.00 4.53 C ATOM 724 O GLY A 47 -7.344 5.380 2.012 1.00 21.43 O ATOM 0 H GLY A 47 -8.224 2.681 2.593 1.00 43.41 H new ATOM 0 HA2 GLY A 47 -8.671 4.639 4.776 1.00 23.51 H new ATOM 0 HA3 GLY A 47 -7.242 3.654 4.535 1.00 23.51 H new ATOM 728 N THR A 48 -6.798 6.330 3.987 1.00 65.02 N ATOM 729 CA THR A 48 -6.063 7.459 3.394 1.00 31.35 C ATOM 730 C THR A 48 -4.610 7.081 3.084 1.00 2.43 C ATOM 731 O THR A 48 -4.175 5.973 3.391 1.00 73.23 O ATOM 732 CB THR A 48 -6.057 8.685 4.335 1.00 42.21 C ATOM 733 OG1 THR A 48 -5.454 8.336 5.592 1.00 62.42 O ATOM 734 CG2 THR A 48 -7.469 9.204 4.567 1.00 60.15 C ATOM 0 H THR A 48 -6.843 6.353 5.006 1.00 65.02 H new ATOM 0 HA THR A 48 -6.580 7.711 2.468 1.00 31.35 H new ATOM 0 HB THR A 48 -5.475 9.475 3.860 1.00 42.21 H new ATOM 0 HG1 THR A 48 -5.452 9.118 6.182 1.00 62.42 H new ATOM 0 HG21 THR A 48 -7.435 10.067 5.233 1.00 60.15 H new ATOM 0 HG22 THR A 48 -7.910 9.498 3.614 1.00 60.15 H new ATOM 0 HG23 THR A 48 -8.075 8.420 5.020 1.00 60.15 H new ATOM 742 N LYS A 49 -3.859 8.021 2.504 1.00 4.12 N ATOM 743 CA LYS A 49 -2.474 7.781 2.066 1.00 71.03 C ATOM 744 C LYS A 49 -1.627 7.053 3.134 1.00 55.12 C ATOM 745 O LYS A 49 -0.924 6.086 2.825 1.00 24.33 O ATOM 746 CB LYS A 49 -1.812 9.115 1.691 1.00 1.15 C ATOM 747 CG LYS A 49 -0.408 8.964 1.116 1.00 35.15 C ATOM 748 CD LYS A 49 0.203 10.314 0.744 1.00 53.12 C ATOM 749 CE LYS A 49 1.593 10.146 0.147 1.00 52.43 C ATOM 750 NZ LYS A 49 2.209 11.447 -0.229 1.00 34.54 N ATOM 0 H LYS A 49 -4.189 8.969 2.323 1.00 4.12 H new ATOM 0 HA LYS A 49 -2.519 7.126 1.196 1.00 71.03 H new ATOM 0 HB2 LYS A 49 -2.439 9.629 0.963 1.00 1.15 H new ATOM 0 HB3 LYS A 49 -1.766 9.749 2.577 1.00 1.15 H new ATOM 0 HG2 LYS A 49 0.231 8.465 1.844 1.00 35.15 H new ATOM 0 HG3 LYS A 49 -0.444 8.326 0.233 1.00 35.15 H new ATOM 0 HD2 LYS A 49 -0.443 10.823 0.029 1.00 53.12 H new ATOM 0 HD3 LYS A 49 0.259 10.947 1.630 1.00 53.12 H new ATOM 0 HE2 LYS A 49 2.235 9.637 0.866 1.00 52.43 H new ATOM 0 HE3 LYS A 49 1.532 9.507 -0.734 1.00 52.43 H new ATOM 0 HZ1 LYS A 49 3.035 11.277 -0.838 1.00 34.54 H new ATOM 0 HZ2 LYS A 49 1.513 12.025 -0.742 1.00 34.54 H new ATOM 0 HZ3 LYS A 49 2.510 11.950 0.630 1.00 34.54 H new ATOM 764 N THR A 50 -1.696 7.516 4.381 1.00 3.23 N ATOM 765 CA THR A 50 -0.949 6.877 5.480 1.00 75.21 C ATOM 766 C THR A 50 -1.445 5.443 5.731 1.00 60.33 C ATOM 767 O THR A 50 -0.644 4.519 5.897 1.00 43.02 O ATOM 768 CB THR A 50 -1.057 7.683 6.798 1.00 65.34 C ATOM 769 OG1 THR A 50 -0.621 9.037 6.591 1.00 62.44 O ATOM 770 CG2 THR A 50 -0.213 7.053 7.901 1.00 43.12 C ATOM 0 H THR A 50 -2.254 8.323 4.661 1.00 3.23 H new ATOM 0 HA THR A 50 0.095 6.852 5.168 1.00 75.21 H new ATOM 0 HB THR A 50 -2.103 7.674 7.105 1.00 65.34 H new ATOM 0 HG1 THR A 50 -0.696 9.537 7.431 1.00 62.44 H new ATOM 0 HG21 THR A 50 -0.309 7.641 8.814 1.00 43.12 H new ATOM 0 HG22 THR A 50 -0.558 6.036 8.087 1.00 43.12 H new ATOM 0 HG23 THR A 50 0.832 7.031 7.592 1.00 43.12 H new ATOM 778 N GLU A 51 -2.770 5.268 5.751 1.00 13.34 N ATOM 779 CA GLU A 51 -3.388 3.941 5.918 1.00 73.41 C ATOM 780 C GLU A 51 -2.889 2.956 4.852 1.00 11.42 C ATOM 781 O GLU A 51 -2.557 1.810 5.150 1.00 3.42 O ATOM 782 CB GLU A 51 -4.919 4.051 5.819 1.00 45.41 C ATOM 783 CG GLU A 51 -5.572 4.843 6.946 1.00 24.12 C ATOM 784 CD GLU A 51 -5.631 4.076 8.259 1.00 12.22 C ATOM 785 OE1 GLU A 51 -6.492 3.181 8.390 1.00 71.41 O ATOM 786 OE2 GLU A 51 -4.831 4.371 9.168 1.00 74.11 O ATOM 0 H GLU A 51 -3.441 6.030 5.653 1.00 13.34 H new ATOM 0 HA GLU A 51 -3.105 3.568 6.902 1.00 73.41 H new ATOM 0 HB2 GLU A 51 -5.176 4.518 4.868 1.00 45.41 H new ATOM 0 HB3 GLU A 51 -5.342 3.047 5.806 1.00 45.41 H new ATOM 0 HG2 GLU A 51 -5.019 5.770 7.098 1.00 24.12 H new ATOM 0 HG3 GLU A 51 -6.583 5.120 6.648 1.00 24.12 H new ATOM 793 N LEU A 52 -2.840 3.426 3.607 1.00 70.33 N ATOM 794 CA LEU A 52 -2.431 2.595 2.467 1.00 32.02 C ATOM 795 C LEU A 52 -1.025 2.012 2.668 1.00 54.12 C ATOM 796 O LEU A 52 -0.818 0.802 2.542 1.00 62.43 O ATOM 797 CB LEU A 52 -2.465 3.422 1.172 1.00 14.40 C ATOM 798 CG LEU A 52 -3.747 4.243 0.952 1.00 25.31 C ATOM 799 CD1 LEU A 52 -3.683 5.030 -0.350 1.00 45.11 C ATOM 800 CD2 LEU A 52 -4.991 3.360 0.985 1.00 44.43 C ATOM 0 H LEU A 52 -3.080 4.385 3.357 1.00 70.33 H new ATOM 0 HA LEU A 52 -3.135 1.766 2.393 1.00 32.02 H new ATOM 0 HB2 LEU A 52 -1.613 4.102 1.172 1.00 14.40 H new ATOM 0 HB3 LEU A 52 -2.335 2.747 0.326 1.00 14.40 H new ATOM 0 HG LEU A 52 -3.819 4.953 1.776 1.00 25.31 H new ATOM 0 HD11 LEU A 52 -4.604 5.600 -0.476 1.00 45.11 H new ATOM 0 HD12 LEU A 52 -2.834 5.714 -0.321 1.00 45.11 H new ATOM 0 HD13 LEU A 52 -3.565 4.341 -1.186 1.00 45.11 H new ATOM 0 HD21 LEU A 52 -5.877 3.974 0.826 1.00 44.43 H new ATOM 0 HD22 LEU A 52 -4.925 2.608 0.198 1.00 44.43 H new ATOM 0 HD23 LEU A 52 -5.061 2.866 1.954 1.00 44.43 H new ATOM 812 N ILE A 53 -0.062 2.882 2.984 1.00 63.54 N ATOM 813 CA ILE A 53 1.327 2.462 3.207 1.00 10.01 C ATOM 814 C ILE A 53 1.441 1.464 4.370 1.00 65.44 C ATOM 815 O ILE A 53 2.014 0.383 4.217 1.00 11.21 O ATOM 816 CB ILE A 53 2.249 3.676 3.487 1.00 0.14 C ATOM 817 CG1 ILE A 53 2.234 4.643 2.291 1.00 63.34 C ATOM 818 CG2 ILE A 53 3.680 3.217 3.795 1.00 10.53 C ATOM 819 CD1 ILE A 53 3.084 5.881 2.489 1.00 34.44 C ATOM 0 H ILE A 53 -0.218 3.884 3.092 1.00 63.54 H new ATOM 0 HA ILE A 53 1.651 1.971 2.289 1.00 10.01 H new ATOM 0 HB ILE A 53 1.869 4.201 4.363 1.00 0.14 H new ATOM 0 HG12 ILE A 53 2.583 4.113 1.404 1.00 63.34 H new ATOM 0 HG13 ILE A 53 1.206 4.948 2.096 1.00 63.34 H new ATOM 0 HG21 ILE A 53 4.308 4.087 3.988 1.00 10.53 H new ATOM 0 HG22 ILE A 53 3.674 2.572 4.674 1.00 10.53 H new ATOM 0 HG23 ILE A 53 4.077 2.665 2.943 1.00 10.53 H new ATOM 0 HD11 ILE A 53 3.021 6.512 1.602 1.00 34.44 H new ATOM 0 HD12 ILE A 53 2.723 6.436 3.355 1.00 34.44 H new ATOM 0 HD13 ILE A 53 4.121 5.588 2.652 1.00 34.44 H new ATOM 831 N GLU A 54 0.890 1.825 5.528 1.00 63.14 N ATOM 832 CA GLU A 54 0.959 0.958 6.714 1.00 0.34 C ATOM 833 C GLU A 54 0.276 -0.397 6.465 1.00 53.02 C ATOM 834 O GLU A 54 0.711 -1.430 6.979 1.00 44.43 O ATOM 835 CB GLU A 54 0.328 1.648 7.931 1.00 40.11 C ATOM 836 CG GLU A 54 1.066 2.908 8.381 1.00 55.01 C ATOM 837 CD GLU A 54 0.655 3.363 9.774 1.00 13.12 C ATOM 838 OE1 GLU A 54 0.950 2.637 10.746 1.00 1.04 O ATOM 839 OE2 GLU A 54 0.036 4.439 9.910 1.00 35.45 O ATOM 0 H GLU A 54 0.394 2.704 5.675 1.00 63.14 H new ATOM 0 HA GLU A 54 2.014 0.773 6.919 1.00 0.34 H new ATOM 0 HB2 GLU A 54 -0.704 1.908 7.694 1.00 40.11 H new ATOM 0 HB3 GLU A 54 0.296 0.942 8.761 1.00 40.11 H new ATOM 0 HG2 GLU A 54 2.140 2.720 8.367 1.00 55.01 H new ATOM 0 HG3 GLU A 54 0.873 3.711 7.669 1.00 55.01 H new ATOM 846 N ARG A 55 -0.788 -0.387 5.667 1.00 53.21 N ATOM 847 CA ARG A 55 -1.503 -1.614 5.311 1.00 24.20 C ATOM 848 C ARG A 55 -0.596 -2.543 4.483 1.00 42.55 C ATOM 849 O ARG A 55 -0.552 -3.756 4.703 1.00 32.20 O ATOM 850 CB ARG A 55 -2.779 -1.265 4.529 1.00 75.14 C ATOM 851 CG ARG A 55 -3.900 -2.298 4.664 1.00 43.52 C ATOM 852 CD ARG A 55 -5.187 -1.655 5.180 1.00 21.10 C ATOM 853 NE ARG A 55 -4.972 -0.930 6.436 1.00 23.53 N ATOM 854 CZ ARG A 55 -5.663 0.117 6.816 1.00 20.01 C ATOM 855 NH1 ARG A 55 -6.602 0.602 6.065 1.00 2.42 N ATOM 856 NH2 ARG A 55 -5.391 0.688 7.940 1.00 73.04 N ATOM 0 H ARG A 55 -1.177 0.460 5.252 1.00 53.21 H new ATOM 0 HA ARG A 55 -1.784 -2.139 6.224 1.00 24.20 H new ATOM 0 HB2 ARG A 55 -3.148 -0.298 4.871 1.00 75.14 H new ATOM 0 HB3 ARG A 55 -2.527 -1.155 3.474 1.00 75.14 H new ATOM 0 HG2 ARG A 55 -4.086 -2.764 3.697 1.00 43.52 H new ATOM 0 HG3 ARG A 55 -3.588 -3.090 5.345 1.00 43.52 H new ATOM 0 HD2 ARG A 55 -5.577 -0.969 4.428 1.00 21.10 H new ATOM 0 HD3 ARG A 55 -5.943 -2.426 5.331 1.00 21.10 H new ATOM 0 HE ARG A 55 -4.234 -1.263 7.057 1.00 23.53 H new ATOM 0 HH11 ARG A 55 -6.811 0.168 5.166 1.00 2.42 H new ATOM 0 HH12 ARG A 55 -7.132 1.417 6.373 1.00 2.42 H new ATOM 0 HH21 ARG A 55 -4.641 0.325 8.528 1.00 73.04 H new ATOM 0 HH22 ARG A 55 -5.926 1.503 8.240 1.00 73.04 H new ATOM 870 N LEU A 56 0.134 -1.954 3.535 1.00 20.10 N ATOM 871 CA LEU A 56 1.135 -2.692 2.752 1.00 64.23 C ATOM 872 C LEU A 56 2.240 -3.255 3.661 1.00 74.31 C ATOM 873 O LEU A 56 2.620 -4.422 3.552 1.00 5.30 O ATOM 874 CB LEU A 56 1.756 -1.778 1.682 1.00 55.11 C ATOM 875 CG LEU A 56 0.812 -1.338 0.551 1.00 24.04 C ATOM 876 CD1 LEU A 56 1.495 -0.312 -0.351 1.00 64.25 C ATOM 877 CD2 LEU A 56 0.347 -2.547 -0.264 1.00 2.33 C ATOM 0 H LEU A 56 0.053 -0.968 3.288 1.00 20.10 H new ATOM 0 HA LEU A 56 0.631 -3.526 2.263 1.00 64.23 H new ATOM 0 HB2 LEU A 56 2.145 -0.886 2.174 1.00 55.11 H new ATOM 0 HB3 LEU A 56 2.608 -2.295 1.239 1.00 55.11 H new ATOM 0 HG LEU A 56 -0.064 -0.870 0.999 1.00 24.04 H new ATOM 0 HD11 LEU A 56 0.811 -0.013 -1.145 1.00 64.25 H new ATOM 0 HD12 LEU A 56 1.772 0.563 0.238 1.00 64.25 H new ATOM 0 HD13 LEU A 56 2.390 -0.752 -0.790 1.00 64.25 H new ATOM 0 HD21 LEU A 56 -0.320 -2.215 -1.059 1.00 2.33 H new ATOM 0 HD22 LEU A 56 1.212 -3.046 -0.701 1.00 2.33 H new ATOM 0 HD23 LEU A 56 -0.183 -3.243 0.387 1.00 2.33 H new ATOM 889 N ARG A 57 2.743 -2.420 4.567 1.00 22.44 N ATOM 890 CA ARG A 57 3.795 -2.827 5.505 1.00 40.22 C ATOM 891 C ARG A 57 3.336 -3.993 6.407 1.00 24.41 C ATOM 892 O ARG A 57 4.127 -4.877 6.748 1.00 74.23 O ATOM 893 CB ARG A 57 4.226 -1.627 6.361 1.00 30.03 C ATOM 894 CG ARG A 57 4.784 -0.457 5.546 1.00 4.24 C ATOM 895 CD ARG A 57 5.217 0.704 6.435 1.00 2.25 C ATOM 896 NE ARG A 57 6.265 0.312 7.376 1.00 41.05 N ATOM 897 CZ ARG A 57 6.924 1.144 8.136 1.00 63.34 C ATOM 898 NH1 ARG A 57 6.701 2.415 8.081 1.00 70.33 N ATOM 899 NH2 ARG A 57 7.814 0.695 8.958 1.00 62.34 N ATOM 0 H ARG A 57 2.440 -1.452 4.674 1.00 22.44 H new ATOM 0 HA ARG A 57 4.646 -3.179 4.922 1.00 40.22 H new ATOM 0 HB2 ARG A 57 3.370 -1.279 6.940 1.00 30.03 H new ATOM 0 HB3 ARG A 57 4.982 -1.954 7.075 1.00 30.03 H new ATOM 0 HG2 ARG A 57 5.635 -0.799 4.957 1.00 4.24 H new ATOM 0 HG3 ARG A 57 4.027 -0.112 4.842 1.00 4.24 H new ATOM 0 HD2 ARG A 57 5.577 1.523 5.812 1.00 2.25 H new ATOM 0 HD3 ARG A 57 4.355 1.079 6.987 1.00 2.25 H new ATOM 0 HE ARG A 57 6.497 -0.679 7.443 1.00 41.05 H new ATOM 0 HH11 ARG A 57 6.001 2.783 7.437 1.00 70.33 H new ATOM 0 HH12 ARG A 57 7.225 3.051 8.682 1.00 70.33 H new ATOM 0 HH21 ARG A 57 8.000 -0.307 9.011 1.00 62.34 H new ATOM 0 HH22 ARG A 57 8.331 1.342 9.553 1.00 62.34 H new ATOM 913 N ALA A 58 2.056 -3.987 6.789 1.00 45.53 N ATOM 914 CA ALA A 58 1.469 -5.086 7.573 1.00 12.22 C ATOM 915 C ALA A 58 1.388 -6.378 6.742 1.00 31.41 C ATOM 916 O ALA A 58 1.630 -7.478 7.248 1.00 65.30 O ATOM 917 CB ALA A 58 0.087 -4.685 8.086 1.00 33.45 C ATOM 0 H ALA A 58 1.403 -3.235 6.570 1.00 45.53 H new ATOM 0 HA ALA A 58 2.117 -5.282 8.428 1.00 12.22 H new ATOM 0 HB1 ALA A 58 -0.338 -5.505 8.665 1.00 33.45 H new ATOM 0 HB2 ALA A 58 0.176 -3.802 8.719 1.00 33.45 H new ATOM 0 HB3 ALA A 58 -0.564 -4.461 7.241 1.00 33.45 H new ATOM 923 N TYR A 59 1.049 -6.234 5.462 1.00 31.31 N ATOM 924 CA TYR A 59 1.020 -7.366 4.525 1.00 52.54 C ATOM 925 C TYR A 59 2.423 -7.983 4.354 1.00 5.14 C ATOM 926 O TYR A 59 2.585 -9.203 4.373 1.00 71.23 O ATOM 927 CB TYR A 59 0.464 -6.904 3.169 1.00 42.55 C ATOM 928 CG TYR A 59 0.514 -7.961 2.076 1.00 62.15 C ATOM 929 CD1 TYR A 59 -0.333 -9.067 2.106 1.00 65.15 C ATOM 930 CD2 TYR A 59 1.411 -7.851 1.015 1.00 23.35 C ATOM 931 CE1 TYR A 59 -0.289 -10.026 1.108 1.00 61.21 C ATOM 932 CE2 TYR A 59 1.458 -8.803 0.018 1.00 20.24 C ATOM 933 CZ TYR A 59 0.610 -9.890 0.068 1.00 21.34 C ATOM 934 OH TYR A 59 0.660 -10.841 -0.929 1.00 35.05 O ATOM 0 H TYR A 59 0.788 -5.341 5.044 1.00 31.31 H new ATOM 0 HA TYR A 59 0.367 -8.137 4.934 1.00 52.54 H new ATOM 0 HB2 TYR A 59 -0.570 -6.586 3.303 1.00 42.55 H new ATOM 0 HB3 TYR A 59 1.026 -6.030 2.838 1.00 42.55 H new ATOM 0 HD1 TYR A 59 -1.034 -9.178 2.920 1.00 65.15 H new ATOM 0 HD2 TYR A 59 2.081 -7.005 0.973 1.00 23.35 H new ATOM 0 HE1 TYR A 59 -0.954 -10.876 1.143 1.00 61.21 H new ATOM 0 HE2 TYR A 59 2.156 -8.698 -0.799 1.00 20.24 H new ATOM 0 HH TYR A 59 1.346 -10.593 -1.584 1.00 35.05 H new ATOM 944 N GLN A 60 3.428 -7.130 4.192 1.00 31.12 N ATOM 945 CA GLN A 60 4.823 -7.580 4.072 1.00 41.23 C ATOM 946 C GLN A 60 5.315 -8.239 5.368 1.00 35.12 C ATOM 947 O GLN A 60 5.929 -9.306 5.346 1.00 11.44 O ATOM 948 CB GLN A 60 5.719 -6.389 3.725 1.00 43.04 C ATOM 949 CG GLN A 60 5.387 -5.739 2.391 1.00 74.25 C ATOM 950 CD GLN A 60 5.598 -6.677 1.220 1.00 63.31 C ATOM 951 OE1 GLN A 60 4.692 -7.384 0.795 1.00 72.30 O ATOM 952 NE2 GLN A 60 6.797 -6.690 0.688 1.00 63.52 N ATOM 0 H GLN A 60 3.309 -6.118 4.140 1.00 31.12 H new ATOM 0 HA GLN A 60 4.871 -8.324 3.277 1.00 41.23 H new ATOM 0 HB2 GLN A 60 5.635 -5.641 4.514 1.00 43.04 H new ATOM 0 HB3 GLN A 60 6.757 -6.720 3.709 1.00 43.04 H new ATOM 0 HG2 GLN A 60 4.350 -5.404 2.402 1.00 74.25 H new ATOM 0 HG3 GLN A 60 6.007 -4.852 2.258 1.00 74.25 H new ATOM 0 HE21 GLN A 60 7.529 -6.089 1.066 1.00 63.52 H new ATOM 0 HE22 GLN A 60 6.997 -7.301 -0.104 1.00 63.52 H new ATOM 961 N ASP A 61 5.023 -7.588 6.489 1.00 64.13 N ATOM 962 CA ASP A 61 5.444 -8.046 7.822 1.00 63.25 C ATOM 963 C ASP A 61 5.171 -9.547 8.055 1.00 11.24 C ATOM 964 O ASP A 61 5.979 -10.251 8.662 1.00 12.01 O ATOM 965 CB ASP A 61 4.715 -7.205 8.878 1.00 70.24 C ATOM 966 CG ASP A 61 5.015 -7.628 10.305 1.00 63.13 C ATOM 967 OD1 ASP A 61 6.096 -7.273 10.820 1.00 1.05 O ATOM 968 OD2 ASP A 61 4.164 -8.307 10.918 1.00 41.21 O ATOM 0 H ASP A 61 4.485 -6.722 6.506 1.00 64.13 H new ATOM 0 HA ASP A 61 6.523 -7.916 7.899 1.00 63.25 H new ATOM 0 HB2 ASP A 61 4.993 -6.159 8.752 1.00 70.24 H new ATOM 0 HB3 ASP A 61 3.641 -7.273 8.706 1.00 70.24 H new ATOM 973 N GLN A 62 4.030 -10.026 7.560 1.00 63.10 N ATOM 974 CA GLN A 62 3.603 -11.413 7.792 1.00 52.33 C ATOM 975 C GLN A 62 4.170 -12.400 6.749 1.00 74.13 C ATOM 976 O GLN A 62 4.337 -13.585 7.040 1.00 51.41 O ATOM 977 CB GLN A 62 2.069 -11.481 7.800 1.00 53.42 C ATOM 978 CG GLN A 62 1.429 -10.954 6.521 1.00 61.31 C ATOM 979 CD GLN A 62 -0.073 -10.778 6.636 1.00 35.25 C ATOM 980 OE1 GLN A 62 -0.845 -11.683 6.344 1.00 21.13 O ATOM 981 NE2 GLN A 62 -0.498 -9.610 7.077 1.00 23.32 N ATOM 0 H GLN A 62 3.382 -9.477 6.995 1.00 63.10 H new ATOM 0 HA GLN A 62 4.002 -11.717 8.760 1.00 52.33 H new ATOM 0 HB2 GLN A 62 1.760 -12.515 7.952 1.00 53.42 H new ATOM 0 HB3 GLN A 62 1.693 -10.908 8.648 1.00 53.42 H new ATOM 0 HG2 GLN A 62 1.882 -9.997 6.263 1.00 61.31 H new ATOM 0 HG3 GLN A 62 1.647 -11.641 5.703 1.00 61.31 H new ATOM 0 HE21 GLN A 62 0.173 -8.878 7.311 1.00 23.32 H new ATOM 0 HE22 GLN A 62 -1.498 -9.438 7.184 1.00 23.32 H new