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= -0.201 K(o=-0.2,f=-2.7!) USER MOD Single : A 29 MET CE :methyl -139:sc= -0.821 (180deg=-2.36) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0435) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.062) 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 41:sc= 0.146 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 49 LYS NZ :NH3+ 173:sc= 0.966 (180deg=0.889) 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= -0.383 K(o=-0.38,f=-1.5) USER MOD Single : A 62 GLN : amide:sc= 0.684 K(o=0.68,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.317 -7.264 1.112 1.00 51.50 N ATOM 314 CA LEU A 22 6.298 -5.815 1.211 1.00 23.45 C ATOM 315 C LEU A 22 7.641 -5.300 1.695 1.00 41.14 C ATOM 316 O LEU A 22 8.270 -5.909 2.562 1.00 62.51 O ATOM 317 CB LEU A 22 5.202 -5.345 2.167 1.00 21.45 C ATOM 318 CG LEU A 22 3.771 -5.626 1.717 1.00 62.14 C ATOM 319 CD1 LEU A 22 2.797 -5.187 2.793 1.00 61.12 C ATOM 320 CD2 LEU A 22 3.472 -4.921 0.402 1.00 21.14 C ATOM 0 HA LEU A 22 6.093 -5.417 0.217 1.00 23.45 H new ATOM 0 HB2 LEU A 22 5.360 -5.821 3.135 1.00 21.45 H new ATOM 0 HB3 LEU A 22 5.312 -4.271 2.318 1.00 21.45 H new ATOM 0 HG LEU A 22 3.658 -6.698 1.556 1.00 62.14 H new ATOM 0 HD11 LEU A 22 1.777 -5.390 2.466 1.00 61.12 H new ATOM 0 HD12 LEU A 22 2.999 -5.736 3.713 1.00 61.12 H new ATOM 0 HD13 LEU A 22 2.913 -4.119 2.975 1.00 61.12 H new ATOM 0 HD21 LEU A 22 2.447 -5.135 0.099 1.00 21.14 H new ATOM 0 HD22 LEU A 22 3.596 -3.846 0.529 1.00 21.14 H new ATOM 0 HD23 LEU A 22 4.159 -5.277 -0.366 1.00 21.14 H new ATOM 332 N PRO A 23 8.112 -4.185 1.127 1.00 30.13 N ATOM 333 CA PRO A 23 9.328 -3.526 1.597 1.00 74.24 C ATOM 334 C PRO A 23 9.148 -2.999 3.015 1.00 51.23 C ATOM 335 O PRO A 23 8.039 -2.638 3.412 1.00 30.33 O ATOM 336 CB PRO A 23 9.521 -2.372 0.608 1.00 72.51 C ATOM 337 CG PRO A 23 8.174 -2.139 0.019 1.00 32.31 C ATOM 338 CD PRO A 23 7.501 -3.481 -0.014 1.00 63.34 C ATOM 0 HA PRO A 23 10.184 -4.199 1.635 1.00 74.24 H new ATOM 0 HB2 PRO A 23 9.891 -1.479 1.111 1.00 72.51 H new ATOM 0 HB3 PRO A 23 10.249 -2.629 -0.161 1.00 72.51 H new ATOM 0 HG2 PRO A 23 7.603 -1.430 0.619 1.00 32.31 H new ATOM 0 HG3 PRO A 23 8.254 -1.717 -0.983 1.00 32.31 H new ATOM 0 HD2 PRO A 23 6.420 -3.394 0.097 1.00 63.34 H new ATOM 0 HD3 PRO A 23 7.684 -4.001 -0.954 1.00 63.34 H new ATOM 346 N ALA A 24 10.225 -2.976 3.783 1.00 22.02 N ATOM 347 CA ALA A 24 10.158 -2.521 5.163 1.00 74.11 C ATOM 348 C ALA A 24 9.798 -1.043 5.236 1.00 54.31 C ATOM 349 O ALA A 24 9.095 -0.607 6.149 1.00 2.14 O ATOM 350 CB ALA A 24 11.475 -2.781 5.872 1.00 1.24 C ATOM 0 H ALA A 24 11.154 -3.266 3.476 1.00 22.02 H new ATOM 0 HA ALA A 24 9.373 -3.085 5.666 1.00 74.11 H new ATOM 0 HB1 ALA A 24 11.408 -2.435 6.903 1.00 1.24 H new ATOM 0 HB2 ALA A 24 11.689 -3.850 5.861 1.00 1.24 H new ATOM 0 HB3 ALA A 24 12.275 -2.246 5.361 1.00 1.24 H new ATOM 356 N ASN A 25 10.270 -0.277 4.261 1.00 23.40 N ATOM 357 CA ASN A 25 10.005 1.152 4.218 1.00 24.31 C ATOM 358 C ASN A 25 8.673 1.423 3.531 1.00 64.33 C ATOM 359 O ASN A 25 8.628 1.760 2.348 1.00 11.31 O ATOM 360 CB ASN A 25 11.130 1.905 3.492 1.00 72.35 C ATOM 361 CG ASN A 25 12.479 1.789 4.184 1.00 61.04 C ATOM 362 OD1 ASN A 25 12.753 0.818 4.889 1.00 52.20 O ATOM 363 ND2 ASN A 25 13.341 2.770 3.972 1.00 2.22 N ATOM 0 H ASN A 25 10.839 -0.624 3.489 1.00 23.40 H new ATOM 0 HA ASN A 25 9.959 1.514 5.245 1.00 24.31 H new ATOM 0 HB2 ASN A 25 11.217 1.521 2.476 1.00 72.35 H new ATOM 0 HB3 ASN A 25 10.860 2.958 3.413 1.00 72.35 H new ATOM 0 HD21 ASN A 25 14.267 2.737 4.399 1.00 2.22 H new ATOM 0 HD22 ASN A 25 13.080 3.560 3.382 1.00 2.22 H new ATOM 370 N LEU A 26 7.588 1.237 4.269 1.00 73.43 N ATOM 371 CA LEU A 26 6.252 1.512 3.750 1.00 3.43 C ATOM 372 C LEU A 26 5.805 2.908 4.157 1.00 24.14 C ATOM 373 O LEU A 26 5.295 3.671 3.341 1.00 21.32 O ATOM 374 CB LEU A 26 5.245 0.479 4.261 1.00 44.31 C ATOM 375 CG LEU A 26 5.418 -0.936 3.710 1.00 61.41 C ATOM 376 CD1 LEU A 26 4.396 -1.873 4.329 1.00 41.33 C ATOM 377 CD2 LEU A 26 5.282 -0.936 2.196 1.00 21.21 C ATOM 0 H LEU A 26 7.605 0.896 5.230 1.00 73.43 H new ATOM 0 HA LEU A 26 6.293 1.450 2.663 1.00 3.43 H new ATOM 0 HB2 LEU A 26 5.313 0.438 5.348 1.00 44.31 H new ATOM 0 HB3 LEU A 26 4.240 0.825 4.017 1.00 44.31 H new ATOM 0 HG LEU A 26 6.416 -1.288 3.970 1.00 61.41 H new ATOM 0 HD11 LEU A 26 4.532 -2.877 3.927 1.00 41.33 H new ATOM 0 HD12 LEU A 26 4.530 -1.894 5.411 1.00 41.33 H new ATOM 0 HD13 LEU A 26 3.391 -1.521 4.095 1.00 41.33 H new ATOM 0 HD21 LEU A 26 5.408 -1.951 1.819 1.00 21.21 H new ATOM 0 HD22 LEU A 26 4.295 -0.566 1.919 1.00 21.21 H new ATOM 0 HD23 LEU A 26 6.046 -0.291 1.762 1.00 21.21 H new ATOM 389 N ASP A 27 6.020 3.238 5.424 1.00 72.31 N ATOM 390 CA ASP A 27 5.648 4.545 5.958 1.00 52.41 C ATOM 391 C ASP A 27 6.602 5.612 5.440 1.00 21.13 C ATOM 392 O ASP A 27 6.258 6.791 5.358 1.00 20.22 O ATOM 393 CB ASP A 27 5.674 4.517 7.491 1.00 23.24 C ATOM 394 CG ASP A 27 7.072 4.310 8.042 1.00 1.00 C ATOM 395 OD1 ASP A 27 7.694 3.276 7.721 1.00 73.11 O ATOM 396 OD2 ASP A 27 7.556 5.181 8.796 1.00 24.24 O ATOM 0 H ASP A 27 6.453 2.615 6.106 1.00 72.31 H new ATOM 0 HA ASP A 27 4.637 4.784 5.628 1.00 52.41 H new ATOM 0 HB2 ASP A 27 5.270 5.453 7.876 1.00 23.24 H new ATOM 0 HB3 ASP A 27 5.024 3.718 7.848 1.00 23.24 H new ATOM 401 N ASP A 28 7.803 5.177 5.082 1.00 12.44 N ATOM 402 CA ASP A 28 8.827 6.074 4.567 1.00 15.02 C ATOM 403 C ASP A 28 8.505 6.510 3.138 1.00 62.01 C ATOM 404 O ASP A 28 8.965 7.552 2.677 1.00 1.53 O ATOM 405 CB ASP A 28 10.198 5.393 4.617 1.00 71.52 C ATOM 406 CG ASP A 28 11.308 6.269 4.073 1.00 0.42 C ATOM 407 OD1 ASP A 28 11.807 7.140 4.814 1.00 14.31 O ATOM 408 OD2 ASP A 28 11.691 6.083 2.901 1.00 23.34 O ATOM 0 H ASP A 28 8.093 4.201 5.140 1.00 12.44 H new ATOM 0 HA ASP A 28 8.849 6.964 5.196 1.00 15.02 H new ATOM 0 HB2 ASP A 28 10.427 5.122 5.648 1.00 71.52 H new ATOM 0 HB3 ASP A 28 10.159 4.466 4.045 1.00 71.52 H new ATOM 413 N MET A 29 7.706 5.716 2.438 1.00 72.23 N ATOM 414 CA MET A 29 7.330 6.048 1.071 1.00 55.51 C ATOM 415 C MET A 29 6.155 7.009 1.066 1.00 62.25 C ATOM 416 O MET A 29 5.294 6.953 1.941 1.00 24.04 O ATOM 417 CB MET A 29 6.973 4.797 0.267 1.00 44.32 C ATOM 418 CG MET A 29 8.124 3.823 0.100 1.00 61.32 C ATOM 419 SD MET A 29 7.757 2.517 -1.089 1.00 1.21 S ATOM 420 CE MET A 29 6.199 1.904 -0.460 1.00 63.21 C ATOM 0 H MET A 29 7.309 4.845 2.790 1.00 72.23 H new ATOM 0 HA MET A 29 8.191 6.522 0.600 1.00 55.51 H new ATOM 0 HB2 MET A 29 6.146 4.285 0.759 1.00 44.32 H new ATOM 0 HB3 MET A 29 6.620 5.099 -0.719 1.00 44.32 H new ATOM 0 HG2 MET A 29 9.011 4.366 -0.225 1.00 61.32 H new ATOM 0 HG3 MET A 29 8.360 3.375 1.065 1.00 61.32 H new ATOM 0 HE1 MET A 29 6.185 0.816 -0.521 1.00 63.21 H new ATOM 0 HE2 MET A 29 6.080 2.210 0.579 1.00 63.21 H new ATOM 0 HE3 MET A 29 5.381 2.312 -1.054 1.00 63.21 H new ATOM 430 N LYS A 30 6.139 7.897 0.088 1.00 43.13 N ATOM 431 CA LYS A 30 5.057 8.856 -0.065 1.00 51.42 C ATOM 432 C LYS A 30 3.742 8.164 -0.393 1.00 24.11 C ATOM 433 O LYS A 30 3.719 7.001 -0.802 1.00 65.10 O ATOM 434 CB LYS A 30 5.387 9.850 -1.174 1.00 53.22 C ATOM 435 CG LYS A 30 6.531 10.784 -0.842 1.00 72.21 C ATOM 436 CD LYS A 30 6.920 11.610 -2.049 1.00 70.11 C ATOM 437 CE LYS A 30 7.878 12.722 -1.675 1.00 14.40 C ATOM 438 NZ LYS A 30 9.132 12.210 -1.063 1.00 73.34 N ATOM 0 H LYS A 30 6.870 7.975 -0.619 1.00 43.13 H new ATOM 0 HA LYS A 30 4.948 9.381 0.884 1.00 51.42 H new ATOM 0 HB2 LYS A 30 5.633 9.298 -2.081 1.00 53.22 H new ATOM 0 HB3 LYS A 30 4.499 10.443 -1.393 1.00 53.22 H new ATOM 0 HG2 LYS A 30 6.242 11.443 -0.023 1.00 72.21 H new ATOM 0 HG3 LYS A 30 7.390 10.207 -0.499 1.00 72.21 H new ATOM 0 HD2 LYS A 30 7.382 10.967 -2.798 1.00 70.11 H new ATOM 0 HD3 LYS A 30 6.025 12.036 -2.503 1.00 70.11 H new ATOM 0 HE2 LYS A 30 8.122 13.302 -2.565 1.00 14.40 H new ATOM 0 HE3 LYS A 30 7.387 13.401 -0.977 1.00 14.40 H new ATOM 0 HZ1 LYS A 30 9.788 13.001 -0.903 1.00 73.34 H new ATOM 0 HZ2 LYS A 30 8.913 11.752 -0.155 1.00 73.34 H new ATOM 0 HZ3 LYS A 30 9.573 11.518 -1.702 1.00 73.34 H new ATOM 452 N VAL A 31 2.651 8.899 -0.229 1.00 51.33 N ATOM 453 CA VAL A 31 1.327 8.411 -0.593 1.00 74.31 C ATOM 454 C VAL A 31 1.305 8.012 -2.067 1.00 64.52 C ATOM 455 O VAL A 31 0.700 7.011 -2.454 1.00 63.53 O ATOM 456 CB VAL A 31 0.252 9.488 -0.337 1.00 61.44 C ATOM 457 CG1 VAL A 31 -1.138 8.965 -0.661 1.00 10.35 C ATOM 458 CG2 VAL A 31 0.319 9.983 1.100 1.00 54.21 C ATOM 0 H VAL A 31 2.657 9.843 0.157 1.00 51.33 H new ATOM 0 HA VAL A 31 1.105 7.542 0.026 1.00 74.31 H new ATOM 0 HB VAL A 31 0.456 10.329 -1.000 1.00 61.44 H new ATOM 0 HG11 VAL A 31 -1.874 9.746 -0.471 1.00 10.35 H new ATOM 0 HG12 VAL A 31 -1.181 8.673 -1.710 1.00 10.35 H new ATOM 0 HG13 VAL A 31 -1.357 8.100 -0.035 1.00 10.35 H new ATOM 0 HG21 VAL A 31 -0.447 10.742 1.260 1.00 54.21 H new ATOM 0 HG22 VAL A 31 0.150 9.148 1.781 1.00 54.21 H new ATOM 0 HG23 VAL A 31 1.302 10.414 1.291 1.00 54.21 H new ATOM 468 N ALA A 32 1.996 8.805 -2.877 1.00 72.41 N ATOM 469 CA ALA A 32 2.114 8.545 -4.303 1.00 61.23 C ATOM 470 C ALA A 32 2.798 7.208 -4.566 1.00 53.12 C ATOM 471 O ALA A 32 2.358 6.433 -5.419 1.00 64.35 O ATOM 472 CB ALA A 32 2.884 9.673 -4.967 1.00 43.14 C ATOM 0 H ALA A 32 2.488 9.642 -2.564 1.00 72.41 H new ATOM 0 HA ALA A 32 1.112 8.494 -4.728 1.00 61.23 H new ATOM 0 HB1 ALA A 32 2.971 9.475 -6.035 1.00 43.14 H new ATOM 0 HB2 ALA A 32 2.355 10.614 -4.814 1.00 43.14 H new ATOM 0 HB3 ALA A 32 3.880 9.741 -4.529 1.00 43.14 H new ATOM 478 N GLU A 33 3.866 6.937 -3.824 1.00 71.44 N ATOM 479 CA GLU A 33 4.609 5.692 -3.980 1.00 72.53 C ATOM 480 C GLU A 33 3.759 4.500 -3.559 1.00 61.04 C ATOM 481 O GLU A 33 3.820 3.437 -4.172 1.00 71.42 O ATOM 482 CB GLU A 33 5.898 5.728 -3.160 1.00 12.42 C ATOM 483 CG GLU A 33 6.754 6.956 -3.426 1.00 52.42 C ATOM 484 CD GLU A 33 7.058 7.150 -4.897 1.00 43.24 C ATOM 485 OE1 GLU A 33 8.061 6.586 -5.383 1.00 3.42 O ATOM 486 OE2 GLU A 33 6.296 7.873 -5.576 1.00 44.41 O ATOM 0 H GLU A 33 4.237 7.563 -3.109 1.00 71.44 H new ATOM 0 HA GLU A 33 4.866 5.583 -5.034 1.00 72.53 H new ATOM 0 HB2 GLU A 33 5.646 5.694 -2.100 1.00 12.42 H new ATOM 0 HB3 GLU A 33 6.482 4.834 -3.378 1.00 12.42 H new ATOM 0 HG2 GLU A 33 6.242 7.840 -3.046 1.00 52.42 H new ATOM 0 HG3 GLU A 33 7.690 6.868 -2.874 1.00 52.42 H new ATOM 493 N LEU A 34 2.969 4.690 -2.510 1.00 71.40 N ATOM 494 CA LEU A 34 2.050 3.657 -2.046 1.00 4.03 C ATOM 495 C LEU A 34 1.044 3.315 -3.140 1.00 2.42 C ATOM 496 O LEU A 34 0.761 2.143 -3.396 1.00 10.11 O ATOM 497 CB LEU A 34 1.311 4.121 -0.789 1.00 72.41 C ATOM 498 CG LEU A 34 2.192 4.417 0.424 1.00 25.55 C ATOM 499 CD1 LEU A 34 1.348 4.941 1.572 1.00 14.45 C ATOM 500 CD2 LEU A 34 2.949 3.169 0.851 1.00 41.14 C ATOM 0 H LEU A 34 2.946 5.551 -1.963 1.00 71.40 H new ATOM 0 HA LEU A 34 2.630 2.766 -1.804 1.00 4.03 H new ATOM 0 HB2 LEU A 34 0.746 5.020 -1.033 1.00 72.41 H new ATOM 0 HB3 LEU A 34 0.587 3.355 -0.511 1.00 72.41 H new ATOM 0 HG LEU A 34 2.917 5.182 0.146 1.00 25.55 H new ATOM 0 HD11 LEU A 34 1.988 5.148 2.430 1.00 14.45 H new ATOM 0 HD12 LEU A 34 0.845 5.858 1.265 1.00 14.45 H new ATOM 0 HD13 LEU A 34 0.603 4.194 1.847 1.00 14.45 H new ATOM 0 HD21 LEU A 34 3.571 3.399 1.716 1.00 41.14 H new ATOM 0 HD22 LEU A 34 2.239 2.385 1.113 1.00 41.14 H new ATOM 0 HD23 LEU A 34 3.580 2.828 0.031 1.00 41.14 H new ATOM 512 N LYS A 35 0.524 4.348 -3.794 1.00 73.54 N ATOM 513 CA LYS A 35 -0.469 4.169 -4.844 1.00 41.51 C ATOM 514 C LYS A 35 0.116 3.438 -6.048 1.00 60.25 C ATOM 515 O LYS A 35 -0.613 2.772 -6.781 1.00 25.22 O ATOM 516 CB LYS A 35 -1.055 5.520 -5.262 1.00 71.53 C ATOM 517 CG LYS A 35 -1.925 6.149 -4.188 1.00 74.31 C ATOM 518 CD LYS A 35 -2.534 7.465 -4.647 1.00 11.00 C ATOM 519 CE LYS A 35 -3.500 8.019 -3.609 1.00 3.34 C ATOM 520 NZ LYS A 35 -4.130 9.294 -4.048 1.00 72.12 N ATOM 0 H LYS A 35 0.775 5.320 -3.614 1.00 73.54 H new ATOM 0 HA LYS A 35 -1.272 3.550 -4.443 1.00 41.51 H new ATOM 0 HB2 LYS A 35 -0.241 6.202 -5.508 1.00 71.53 H new ATOM 0 HB3 LYS A 35 -1.645 5.388 -6.169 1.00 71.53 H new ATOM 0 HG2 LYS A 35 -2.721 5.457 -3.915 1.00 74.31 H new ATOM 0 HG3 LYS A 35 -1.329 6.319 -3.291 1.00 74.31 H new ATOM 0 HD2 LYS A 35 -1.741 8.190 -4.833 1.00 11.00 H new ATOM 0 HD3 LYS A 35 -3.058 7.316 -5.591 1.00 11.00 H new ATOM 0 HE2 LYS A 35 -4.278 7.282 -3.410 1.00 3.34 H new ATOM 0 HE3 LYS A 35 -2.968 8.183 -2.672 1.00 3.34 H new ATOM 0 HZ1 LYS A 35 -4.779 9.633 -3.309 1.00 72.12 H new ATOM 0 HZ2 LYS A 35 -3.391 10.007 -4.213 1.00 72.12 H new ATOM 0 HZ3 LYS A 35 -4.660 9.134 -4.928 1.00 72.12 H new ATOM 534 N GLN A 36 1.430 3.554 -6.240 1.00 41.43 N ATOM 535 CA GLN A 36 2.116 2.813 -7.296 1.00 74.44 C ATOM 536 C GLN A 36 1.926 1.316 -7.095 1.00 64.24 C ATOM 537 O GLN A 36 1.556 0.595 -8.021 1.00 53.54 O ATOM 538 CB GLN A 36 3.613 3.145 -7.317 1.00 44.54 C ATOM 539 CG GLN A 36 3.927 4.561 -7.762 1.00 0.21 C ATOM 540 CD GLN A 36 3.596 4.816 -9.222 1.00 63.45 C ATOM 541 OE1 GLN A 36 3.231 5.929 -9.596 1.00 31.04 O ATOM 542 NE2 GLN A 36 3.749 3.806 -10.065 1.00 3.31 N ATOM 0 H GLN A 36 2.038 4.152 -5.680 1.00 41.43 H new ATOM 0 HA GLN A 36 1.682 3.108 -8.251 1.00 74.44 H new ATOM 0 HB2 GLN A 36 4.023 2.990 -6.319 1.00 44.54 H new ATOM 0 HB3 GLN A 36 4.120 2.446 -7.982 1.00 44.54 H new ATOM 0 HG2 GLN A 36 3.369 5.262 -7.142 1.00 0.21 H new ATOM 0 HG3 GLN A 36 4.986 4.761 -7.596 1.00 0.21 H new ATOM 0 HE21 GLN A 36 4.053 2.896 -9.720 1.00 3.31 H new ATOM 0 HE22 GLN A 36 3.562 3.939 -11.059 1.00 3.31 H new ATOM 551 N GLU A 37 2.168 0.858 -5.870 1.00 52.15 N ATOM 552 CA GLU A 37 1.988 -0.546 -5.528 1.00 55.14 C ATOM 553 C GLU A 37 0.516 -0.933 -5.567 1.00 72.53 C ATOM 554 O GLU A 37 0.157 -1.972 -6.114 1.00 63.35 O ATOM 555 CB GLU A 37 2.563 -0.843 -4.143 1.00 21.54 C ATOM 556 CG GLU A 37 4.077 -0.933 -4.117 1.00 34.12 C ATOM 557 CD GLU A 37 4.593 -2.109 -4.920 1.00 12.34 C ATOM 558 OE1 GLU A 37 4.621 -3.237 -4.380 1.00 32.23 O ATOM 559 OE2 GLU A 37 4.971 -1.916 -6.094 1.00 63.00 O ATOM 0 H GLU A 37 2.490 1.441 -5.098 1.00 52.15 H new ATOM 0 HA GLU A 37 2.524 -1.138 -6.269 1.00 55.14 H new ATOM 0 HB2 GLU A 37 2.242 -0.064 -3.452 1.00 21.54 H new ATOM 0 HB3 GLU A 37 2.146 -1.782 -3.780 1.00 21.54 H new ATOM 0 HG2 GLU A 37 4.501 -0.010 -4.513 1.00 34.12 H new ATOM 0 HG3 GLU A 37 4.416 -1.023 -3.085 1.00 34.12 H new ATOM 566 N LEU A 38 -0.330 -0.085 -4.989 1.00 34.40 N ATOM 567 CA LEU A 38 -1.765 -0.345 -4.920 1.00 13.23 C ATOM 568 C LEU A 38 -2.352 -0.611 -6.305 1.00 23.41 C ATOM 569 O LEU A 38 -2.981 -1.644 -6.529 1.00 73.35 O ATOM 570 CB LEU A 38 -2.490 0.839 -4.271 1.00 0.54 C ATOM 571 CG LEU A 38 -2.130 1.106 -2.808 1.00 33.30 C ATOM 572 CD1 LEU A 38 -2.691 2.444 -2.369 1.00 53.23 C ATOM 573 CD2 LEU A 38 -2.654 -0.004 -1.905 1.00 2.34 C ATOM 0 H LEU A 38 -0.044 0.794 -4.559 1.00 34.40 H new ATOM 0 HA LEU A 38 -1.909 -1.237 -4.311 1.00 13.23 H new ATOM 0 HB2 LEU A 38 -2.275 1.737 -4.850 1.00 0.54 H new ATOM 0 HB3 LEU A 38 -3.564 0.666 -4.338 1.00 0.54 H new ATOM 0 HG LEU A 38 -1.044 1.129 -2.723 1.00 33.30 H new ATOM 0 HD11 LEU A 38 -2.429 2.624 -1.326 1.00 53.23 H new ATOM 0 HD12 LEU A 38 -2.272 3.236 -2.990 1.00 53.23 H new ATOM 0 HD13 LEU A 38 -3.776 2.436 -2.474 1.00 53.23 H new ATOM 0 HD21 LEU A 38 -2.384 0.211 -0.871 1.00 2.34 H new ATOM 0 HD22 LEU A 38 -3.739 -0.063 -1.993 1.00 2.34 H new ATOM 0 HD23 LEU A 38 -2.214 -0.955 -2.205 1.00 2.34 H new ATOM 585 N LYS A 39 -2.110 0.306 -7.239 1.00 63.52 N ATOM 586 CA LYS A 39 -2.708 0.220 -8.568 1.00 1.52 C ATOM 587 C LYS A 39 -2.187 -0.994 -9.344 1.00 31.22 C ATOM 588 O LYS A 39 -2.884 -1.532 -10.205 1.00 12.03 O ATOM 589 CB LYS A 39 -2.444 1.509 -9.357 1.00 71.30 C ATOM 590 CG LYS A 39 -0.982 1.726 -9.717 1.00 31.11 C ATOM 591 CD LYS A 39 -0.749 3.106 -10.310 1.00 63.41 C ATOM 592 CE LYS A 39 -1.644 3.361 -11.513 1.00 43.22 C ATOM 593 NZ LYS A 39 -1.356 4.672 -12.145 1.00 33.30 N ATOM 0 H LYS A 39 -1.505 1.115 -7.100 1.00 63.52 H new ATOM 0 HA LYS A 39 -3.783 0.096 -8.439 1.00 1.52 H new ATOM 0 HB2 LYS A 39 -3.034 1.489 -10.273 1.00 71.30 H new ATOM 0 HB3 LYS A 39 -2.793 2.359 -8.771 1.00 71.30 H new ATOM 0 HG2 LYS A 39 -0.366 1.604 -8.826 1.00 31.11 H new ATOM 0 HG3 LYS A 39 -0.666 0.965 -10.430 1.00 31.11 H new ATOM 0 HD2 LYS A 39 -0.936 3.865 -9.550 1.00 63.41 H new ATOM 0 HD3 LYS A 39 0.295 3.203 -10.607 1.00 63.41 H new ATOM 0 HE2 LYS A 39 -1.504 2.566 -12.245 1.00 43.22 H new ATOM 0 HE3 LYS A 39 -2.688 3.329 -11.203 1.00 43.22 H new ATOM 0 HZ1 LYS A 39 -1.986 4.810 -12.961 1.00 33.30 H new ATOM 0 HZ2 LYS A 39 -1.514 5.433 -11.454 1.00 33.30 H new ATOM 0 HZ3 LYS A 39 -0.366 4.694 -12.464 1.00 33.30 H new ATOM 607 N LEU A 40 -0.971 -1.428 -9.029 1.00 2.15 N ATOM 608 CA LEU A 40 -0.368 -2.574 -9.702 1.00 61.54 C ATOM 609 C LEU A 40 -0.802 -3.886 -9.063 1.00 4.13 C ATOM 610 O LEU A 40 -0.931 -4.906 -9.737 1.00 1.13 O ATOM 611 CB LEU A 40 1.160 -2.476 -9.660 1.00 14.43 C ATOM 612 CG LEU A 40 1.780 -1.414 -10.571 1.00 0.35 C ATOM 613 CD1 LEU A 40 3.283 -1.342 -10.352 1.00 63.44 C ATOM 614 CD2 LEU A 40 1.469 -1.721 -12.028 1.00 63.03 C ATOM 0 H LEU A 40 -0.383 -1.004 -8.312 1.00 2.15 H new ATOM 0 HA LEU A 40 -0.709 -2.560 -10.737 1.00 61.54 H new ATOM 0 HB2 LEU A 40 1.465 -2.271 -8.634 1.00 14.43 H new ATOM 0 HB3 LEU A 40 1.576 -3.447 -9.929 1.00 14.43 H new ATOM 0 HG LEU A 40 1.347 -0.445 -10.321 1.00 0.35 H new ATOM 0 HD11 LEU A 40 3.710 -0.582 -11.007 1.00 63.44 H new ATOM 0 HD12 LEU A 40 3.487 -1.082 -9.313 1.00 63.44 H new ATOM 0 HD13 LEU A 40 3.730 -2.310 -10.579 1.00 63.44 H new ATOM 0 HD21 LEU A 40 1.916 -0.957 -12.664 1.00 63.03 H new ATOM 0 HD22 LEU A 40 1.878 -2.697 -12.290 1.00 63.03 H new ATOM 0 HD23 LEU A 40 0.389 -1.729 -12.176 1.00 63.03 H new ATOM 626 N ARG A 41 -1.036 -3.855 -7.763 1.00 21.12 N ATOM 627 CA ARG A 41 -1.299 -5.071 -7.012 1.00 1.33 C ATOM 628 C ARG A 41 -2.780 -5.188 -6.647 1.00 62.10 C ATOM 629 O ARG A 41 -3.125 -5.683 -5.578 1.00 43.24 O ATOM 630 CB ARG A 41 -0.406 -5.103 -5.767 1.00 1.21 C ATOM 631 CG ARG A 41 1.073 -4.943 -6.104 1.00 42.11 C ATOM 632 CD ARG A 41 1.952 -4.896 -4.865 1.00 24.52 C ATOM 633 NE ARG A 41 2.154 -6.213 -4.266 1.00 73.04 N ATOM 634 CZ ARG A 41 3.139 -6.492 -3.412 1.00 43.41 C ATOM 635 NH1 ARG A 41 4.038 -5.565 -3.087 1.00 63.13 N ATOM 636 NH2 ARG A 41 3.246 -7.711 -2.904 1.00 40.11 N ATOM 0 H ARG A 41 -1.049 -3.001 -7.205 1.00 21.12 H new ATOM 0 HA ARG A 41 -1.061 -5.933 -7.635 1.00 1.33 H new ATOM 0 HB2 ARG A 41 -0.708 -4.307 -5.087 1.00 1.21 H new ATOM 0 HB3 ARG A 41 -0.555 -6.046 -5.241 1.00 1.21 H new ATOM 0 HG2 ARG A 41 1.389 -5.771 -6.738 1.00 42.11 H new ATOM 0 HG3 ARG A 41 1.214 -4.028 -6.680 1.00 42.11 H new ATOM 0 HD2 ARG A 41 2.920 -4.469 -5.127 1.00 24.52 H new ATOM 0 HD3 ARG A 41 1.499 -4.232 -4.129 1.00 24.52 H new ATOM 0 HE ARG A 41 1.506 -6.960 -4.515 1.00 73.04 H new ATOM 0 HH11 ARG A 41 3.977 -4.631 -3.492 1.00 63.13 H new ATOM 0 HH12 ARG A 41 4.788 -5.789 -2.433 1.00 63.13 H new ATOM 0 HH21 ARG A 41 2.576 -8.434 -3.167 1.00 40.11 H new ATOM 0 HH22 ARG A 41 3.999 -7.927 -2.250 1.00 40.11 H new ATOM 650 N SER A 42 -3.644 -4.720 -7.554 1.00 1.44 N ATOM 651 CA SER A 42 -5.095 -4.942 -7.457 1.00 73.10 C ATOM 652 C SER A 42 -5.707 -4.291 -6.213 1.00 42.13 C ATOM 653 O SER A 42 -6.742 -4.736 -5.712 1.00 51.43 O ATOM 654 CB SER A 42 -5.383 -6.444 -7.445 1.00 2.52 C ATOM 655 OG SER A 42 -4.732 -7.097 -8.526 1.00 14.35 O ATOM 0 H SER A 42 -3.362 -4.180 -8.372 1.00 1.44 H new ATOM 0 HA SER A 42 -5.555 -4.473 -8.327 1.00 73.10 H new ATOM 0 HB2 SER A 42 -5.048 -6.874 -6.501 1.00 2.52 H new ATOM 0 HB3 SER A 42 -6.458 -6.612 -7.509 1.00 2.52 H new ATOM 0 HG SER A 42 -4.930 -8.056 -8.496 1.00 14.35 H new ATOM 661 N LEU A 43 -5.092 -3.224 -5.744 1.00 74.41 N ATOM 662 CA LEU A 43 -5.532 -2.572 -4.523 1.00 44.23 C ATOM 663 C LEU A 43 -6.133 -1.196 -4.797 1.00 30.21 C ATOM 664 O LEU A 43 -5.700 -0.483 -5.705 1.00 42.25 O ATOM 665 CB LEU A 43 -4.354 -2.450 -3.558 1.00 32.14 C ATOM 666 CG LEU A 43 -3.962 -3.745 -2.853 1.00 63.23 C ATOM 667 CD1 LEU A 43 -2.586 -3.610 -2.220 1.00 73.54 C ATOM 668 CD2 LEU A 43 -5.002 -4.086 -1.800 1.00 0.51 C ATOM 0 H LEU A 43 -4.285 -2.788 -6.189 1.00 74.41 H new ATOM 0 HA LEU A 43 -6.315 -3.185 -4.076 1.00 44.23 H new ATOM 0 HB2 LEU A 43 -3.490 -2.077 -4.108 1.00 32.14 H new ATOM 0 HB3 LEU A 43 -4.598 -1.702 -2.803 1.00 32.14 H new ATOM 0 HG LEU A 43 -3.920 -4.551 -3.585 1.00 63.23 H new ATOM 0 HD11 LEU A 43 -2.322 -4.543 -1.721 1.00 73.54 H new ATOM 0 HD12 LEU A 43 -1.850 -3.391 -2.993 1.00 73.54 H new ATOM 0 HD13 LEU A 43 -2.599 -2.800 -1.491 1.00 73.54 H new ATOM 0 HD21 LEU A 43 -4.721 -5.011 -1.297 1.00 0.51 H new ATOM 0 HD22 LEU A 43 -5.059 -3.279 -1.070 1.00 0.51 H new ATOM 0 HD23 LEU A 43 -5.974 -4.213 -2.276 1.00 0.51 H new ATOM 680 N PRO A 44 -7.167 -0.821 -4.027 1.00 55.42 N ATOM 681 CA PRO A 44 -7.769 0.509 -4.110 1.00 64.32 C ATOM 682 C PRO A 44 -6.823 1.594 -3.597 1.00 1.30 C ATOM 683 O PRO A 44 -6.226 1.461 -2.528 1.00 2.04 O ATOM 684 CB PRO A 44 -9.013 0.402 -3.220 1.00 42.33 C ATOM 685 CG PRO A 44 -8.722 -0.716 -2.281 1.00 61.13 C ATOM 686 CD PRO A 44 -7.835 -1.673 -3.028 1.00 1.44 C ATOM 0 HA PRO A 44 -8.001 0.793 -5.137 1.00 64.32 H new ATOM 0 HB2 PRO A 44 -9.194 1.332 -2.682 1.00 42.33 H new ATOM 0 HB3 PRO A 44 -9.905 0.198 -3.812 1.00 42.33 H new ATOM 0 HG2 PRO A 44 -8.228 -0.350 -1.381 1.00 61.13 H new ATOM 0 HG3 PRO A 44 -9.642 -1.206 -1.963 1.00 61.13 H new ATOM 0 HD2 PRO A 44 -7.115 -2.153 -2.365 1.00 1.44 H new ATOM 0 HD3 PRO A 44 -8.412 -2.468 -3.501 1.00 1.44 H new ATOM 694 N VAL A 45 -6.695 2.667 -4.367 1.00 45.30 N ATOM 695 CA VAL A 45 -5.782 3.753 -4.024 1.00 75.13 C ATOM 696 C VAL A 45 -6.477 4.802 -3.153 1.00 64.42 C ATOM 697 O VAL A 45 -5.914 5.859 -2.864 1.00 2.11 O ATOM 698 CB VAL A 45 -5.199 4.428 -5.289 1.00 75.23 C ATOM 699 CG1 VAL A 45 -4.355 3.439 -6.081 1.00 20.24 C ATOM 700 CG2 VAL A 45 -6.306 5.006 -6.160 1.00 72.23 C ATOM 0 H VAL A 45 -7.212 2.810 -5.235 1.00 45.30 H new ATOM 0 HA VAL A 45 -4.961 3.312 -3.459 1.00 75.13 H new ATOM 0 HB VAL A 45 -4.559 5.250 -4.969 1.00 75.23 H new ATOM 0 HG11 VAL A 45 -3.953 3.931 -6.967 1.00 20.24 H new ATOM 0 HG12 VAL A 45 -3.533 3.083 -5.460 1.00 20.24 H new ATOM 0 HG13 VAL A 45 -4.973 2.594 -6.384 1.00 20.24 H new ATOM 0 HG21 VAL A 45 -5.868 5.474 -7.042 1.00 72.23 H new ATOM 0 HG22 VAL A 45 -6.980 4.207 -6.470 1.00 72.23 H new ATOM 0 HG23 VAL A 45 -6.864 5.751 -5.593 1.00 72.23 H new ATOM 710 N SER A 46 -7.696 4.497 -2.737 1.00 13.24 N ATOM 711 CA SER A 46 -8.464 5.386 -1.884 1.00 14.23 C ATOM 712 C SER A 46 -8.176 5.106 -0.410 1.00 4.33 C ATOM 713 O SER A 46 -8.357 3.980 0.066 1.00 13.32 O ATOM 714 CB SER A 46 -9.952 5.207 -2.180 1.00 3.12 C ATOM 715 OG SER A 46 -10.306 3.835 -2.140 1.00 22.25 O ATOM 0 H SER A 46 -8.177 3.631 -2.980 1.00 13.24 H new ATOM 0 HA SER A 46 -8.174 6.416 -2.091 1.00 14.23 H new ATOM 0 HB2 SER A 46 -10.543 5.762 -1.451 1.00 3.12 H new ATOM 0 HB3 SER A 46 -10.186 5.620 -3.161 1.00 3.12 H new ATOM 0 HG SER A 46 -9.846 3.400 -1.392 1.00 22.25 H new ATOM 721 N GLY A 47 -7.720 6.123 0.305 1.00 34.32 N ATOM 722 CA GLY A 47 -7.453 5.969 1.717 1.00 1.14 C ATOM 723 C GLY A 47 -6.372 6.911 2.200 1.00 11.43 C ATOM 724 O GLY A 47 -5.709 7.573 1.398 1.00 13.44 O ATOM 0 H GLY A 47 -7.530 7.053 -0.069 1.00 34.32 H new ATOM 0 HA2 GLY A 47 -8.369 6.150 2.280 1.00 1.14 H new ATOM 0 HA3 GLY A 47 -7.153 4.941 1.918 1.00 1.14 H new ATOM 728 N THR A 48 -6.192 6.972 3.509 1.00 23.33 N ATOM 729 CA THR A 48 -5.178 7.823 4.108 1.00 30.32 C ATOM 730 C THR A 48 -3.813 7.151 4.049 1.00 74.21 C ATOM 731 O THR A 48 -3.696 6.009 3.599 1.00 13.31 O ATOM 732 CB THR A 48 -5.527 8.136 5.572 1.00 2.32 C ATOM 733 OG1 THR A 48 -5.654 6.918 6.318 1.00 64.42 O ATOM 734 CG2 THR A 48 -6.822 8.925 5.656 1.00 11.32 C ATOM 0 H THR A 48 -6.741 6.437 4.182 1.00 23.33 H new ATOM 0 HA THR A 48 -5.146 8.754 3.541 1.00 30.32 H new ATOM 0 HB THR A 48 -4.723 8.737 5.996 1.00 2.32 H new ATOM 0 HG1 THR A 48 -5.875 7.127 7.250 1.00 64.42 H new ATOM 0 HG21 THR A 48 -7.052 9.137 6.700 1.00 11.32 H new ATOM 0 HG22 THR A 48 -6.713 9.863 5.111 1.00 11.32 H new ATOM 0 HG23 THR A 48 -7.632 8.343 5.217 1.00 11.32 H new ATOM 742 N LYS A 49 -2.788 7.856 4.515 1.00 73.44 N ATOM 743 CA LYS A 49 -1.433 7.315 4.554 1.00 51.30 C ATOM 744 C LYS A 49 -1.408 5.981 5.301 1.00 31.22 C ATOM 745 O LYS A 49 -0.822 5.009 4.830 1.00 71.21 O ATOM 746 CB LYS A 49 -0.484 8.318 5.221 1.00 32.21 C ATOM 747 CG LYS A 49 0.964 7.854 5.303 1.00 31.23 C ATOM 748 CD LYS A 49 1.560 7.627 3.924 1.00 31.01 C ATOM 749 CE LYS A 49 2.995 7.134 4.006 1.00 30.43 C ATOM 750 NZ LYS A 49 3.924 8.171 4.529 1.00 74.31 N ATOM 0 H LYS A 49 -2.870 8.808 4.873 1.00 73.44 H new ATOM 0 HA LYS A 49 -1.099 7.141 3.531 1.00 51.30 H new ATOM 0 HB2 LYS A 49 -0.521 9.257 4.669 1.00 32.21 H new ATOM 0 HB3 LYS A 49 -0.844 8.526 6.229 1.00 32.21 H new ATOM 0 HG2 LYS A 49 1.555 8.598 5.837 1.00 31.23 H new ATOM 0 HG3 LYS A 49 1.018 6.930 5.879 1.00 31.23 H new ATOM 0 HD2 LYS A 49 0.956 6.900 3.382 1.00 31.01 H new ATOM 0 HD3 LYS A 49 1.526 8.556 3.356 1.00 31.01 H new ATOM 0 HE2 LYS A 49 3.038 6.255 4.649 1.00 30.43 H new ATOM 0 HE3 LYS A 49 3.325 6.821 3.016 1.00 30.43 H new ATOM 0 HZ1 LYS A 49 4.864 7.752 4.678 1.00 74.31 H new ATOM 0 HZ2 LYS A 49 3.997 8.950 3.843 1.00 74.31 H new ATOM 0 HZ3 LYS A 49 3.562 8.538 5.432 1.00 74.31 H new ATOM 764 N THR A 50 -2.069 5.940 6.452 1.00 2.11 N ATOM 765 CA THR A 50 -2.138 4.725 7.251 1.00 64.32 C ATOM 766 C THR A 50 -2.941 3.638 6.529 1.00 74.41 C ATOM 767 O THR A 50 -2.525 2.477 6.473 1.00 35.45 O ATOM 768 CB THR A 50 -2.775 5.012 8.625 1.00 72.25 C ATOM 769 OG1 THR A 50 -2.098 6.110 9.249 1.00 70.25 O ATOM 770 CG2 THR A 50 -2.705 3.791 9.528 1.00 4.42 C ATOM 0 H THR A 50 -2.565 6.736 6.852 1.00 2.11 H new ATOM 0 HA THR A 50 -1.119 4.368 7.398 1.00 64.32 H new ATOM 0 HB THR A 50 -3.824 5.263 8.470 1.00 72.25 H new ATOM 0 HG1 THR A 50 -2.505 6.292 10.122 1.00 70.25 H new ATOM 0 HG21 THR A 50 -3.162 4.023 10.490 1.00 4.42 H new ATOM 0 HG22 THR A 50 -3.240 2.963 9.063 1.00 4.42 H new ATOM 0 HG23 THR A 50 -1.663 3.510 9.680 1.00 4.42 H new ATOM 778 N GLU A 51 -4.077 4.032 5.951 1.00 1.30 N ATOM 779 CA GLU A 51 -4.961 3.094 5.264 1.00 15.41 C ATOM 780 C GLU A 51 -4.252 2.374 4.124 1.00 45.43 C ATOM 781 O GLU A 51 -4.352 1.156 3.999 1.00 12.20 O ATOM 782 CB GLU A 51 -6.196 3.813 4.718 1.00 12.03 C ATOM 783 CG GLU A 51 -7.229 4.155 5.777 1.00 24.33 C ATOM 784 CD GLU A 51 -7.791 2.918 6.444 1.00 31.11 C ATOM 785 OE1 GLU A 51 -8.435 2.108 5.750 1.00 35.21 O ATOM 786 OE2 GLU A 51 -7.578 2.743 7.663 1.00 32.11 O ATOM 0 H GLU A 51 -4.406 4.998 5.946 1.00 1.30 H new ATOM 0 HA GLU A 51 -5.267 2.351 6.001 1.00 15.41 H new ATOM 0 HB2 GLU A 51 -5.880 4.731 4.223 1.00 12.03 H new ATOM 0 HB3 GLU A 51 -6.663 3.186 3.959 1.00 12.03 H new ATOM 0 HG2 GLU A 51 -6.775 4.799 6.531 1.00 24.33 H new ATOM 0 HG3 GLU A 51 -8.041 4.721 5.321 1.00 24.33 H new ATOM 793 N LEU A 52 -3.535 3.126 3.300 1.00 41.24 N ATOM 794 CA LEU A 52 -2.874 2.555 2.131 1.00 61.23 C ATOM 795 C LEU A 52 -1.813 1.534 2.539 1.00 73.00 C ATOM 796 O LEU A 52 -1.652 0.501 1.890 1.00 44.12 O ATOM 797 CB LEU A 52 -2.250 3.660 1.278 1.00 60.40 C ATOM 798 CG LEU A 52 -3.218 4.752 0.815 1.00 24.15 C ATOM 799 CD1 LEU A 52 -2.519 5.720 -0.129 1.00 10.15 C ATOM 800 CD2 LEU A 52 -4.445 4.148 0.147 1.00 34.34 C ATOM 0 H LEU A 52 -3.396 4.130 3.417 1.00 41.24 H new ATOM 0 HA LEU A 52 -3.628 2.037 1.538 1.00 61.23 H new ATOM 0 HB2 LEU A 52 -1.447 4.127 1.848 1.00 60.40 H new ATOM 0 HB3 LEU A 52 -1.794 3.205 0.399 1.00 60.40 H new ATOM 0 HG LEU A 52 -3.550 5.303 1.695 1.00 24.15 H new ATOM 0 HD11 LEU A 52 -3.222 6.489 -0.448 1.00 10.15 H new ATOM 0 HD12 LEU A 52 -1.679 6.187 0.385 1.00 10.15 H new ATOM 0 HD13 LEU A 52 -2.154 5.178 -1.001 1.00 10.15 H new ATOM 0 HD21 LEU A 52 -5.115 4.946 -0.172 1.00 34.34 H new ATOM 0 HD22 LEU A 52 -4.137 3.565 -0.721 1.00 34.34 H new ATOM 0 HD23 LEU A 52 -4.963 3.500 0.855 1.00 34.34 H new ATOM 812 N ILE A 53 -1.103 1.821 3.625 1.00 34.00 N ATOM 813 CA ILE A 53 -0.082 0.909 4.130 1.00 13.03 C ATOM 814 C ILE A 53 -0.719 -0.386 4.631 1.00 42.43 C ATOM 815 O ILE A 53 -0.247 -1.485 4.326 1.00 63.00 O ATOM 816 CB ILE A 53 0.744 1.551 5.264 1.00 23.11 C ATOM 817 CG1 ILE A 53 1.428 2.826 4.765 1.00 11.40 C ATOM 818 CG2 ILE A 53 1.777 0.567 5.797 1.00 64.52 C ATOM 819 CD1 ILE A 53 2.160 3.591 5.846 1.00 64.13 C ATOM 0 H ILE A 53 -1.215 2.675 4.171 1.00 34.00 H new ATOM 0 HA ILE A 53 0.590 0.685 3.301 1.00 13.03 H new ATOM 0 HB ILE A 53 0.069 1.813 6.078 1.00 23.11 H new ATOM 0 HG12 ILE A 53 2.134 2.564 3.977 1.00 11.40 H new ATOM 0 HG13 ILE A 53 0.678 3.478 4.317 1.00 11.40 H new ATOM 0 HG21 ILE A 53 2.350 1.038 6.596 1.00 64.52 H new ATOM 0 HG22 ILE A 53 1.271 -0.317 6.186 1.00 64.52 H new ATOM 0 HG23 ILE A 53 2.451 0.275 4.991 1.00 64.52 H new ATOM 0 HD11 ILE A 53 2.618 4.481 5.415 1.00 64.13 H new ATOM 0 HD12 ILE A 53 1.455 3.886 6.624 1.00 64.13 H new ATOM 0 HD13 ILE A 53 2.934 2.958 6.279 1.00 64.13 H new ATOM 831 N GLU A 54 -1.808 -0.255 5.378 1.00 22.13 N ATOM 832 CA GLU A 54 -2.515 -1.416 5.902 1.00 22.13 C ATOM 833 C GLU A 54 -3.164 -2.199 4.766 1.00 31.13 C ATOM 834 O GLU A 54 -3.277 -3.422 4.826 1.00 72.11 O ATOM 835 CB GLU A 54 -3.577 -0.995 6.921 1.00 22.14 C ATOM 836 CG GLU A 54 -3.016 -0.250 8.120 1.00 35.22 C ATOM 837 CD GLU A 54 -1.979 -1.054 8.883 1.00 3.21 C ATOM 838 OE1 GLU A 54 -2.361 -1.794 9.809 1.00 15.30 O ATOM 839 OE2 GLU A 54 -0.777 -0.925 8.573 1.00 2.04 O ATOM 0 H GLU A 54 -2.220 0.642 5.634 1.00 22.13 H new ATOM 0 HA GLU A 54 -1.789 -2.055 6.405 1.00 22.13 H new ATOM 0 HB2 GLU A 54 -4.313 -0.363 6.424 1.00 22.14 H new ATOM 0 HB3 GLU A 54 -4.104 -1.883 7.271 1.00 22.14 H new ATOM 0 HG2 GLU A 54 -2.568 0.685 7.783 1.00 35.22 H new ATOM 0 HG3 GLU A 54 -3.832 0.012 8.793 1.00 35.22 H new ATOM 846 N ARG A 55 -3.577 -1.479 3.727 1.00 51.13 N ATOM 847 CA ARG A 55 -4.165 -2.093 2.543 1.00 21.32 C ATOM 848 C ARG A 55 -3.151 -3.032 1.893 1.00 61.13 C ATOM 849 O ARG A 55 -3.472 -4.167 1.537 1.00 24.12 O ATOM 850 CB ARG A 55 -4.589 -1.011 1.546 1.00 5.41 C ATOM 851 CG ARG A 55 -5.731 -1.426 0.634 1.00 32.12 C ATOM 852 CD ARG A 55 -7.014 -0.689 0.988 1.00 40.52 C ATOM 853 NE ARG A 55 -7.414 -0.910 2.377 1.00 5.22 N ATOM 854 CZ ARG A 55 -7.803 0.056 3.209 1.00 11.42 C ATOM 855 NH1 ARG A 55 -7.877 1.319 2.795 1.00 43.13 N ATOM 856 NH2 ARG A 55 -8.131 -0.241 4.458 1.00 22.05 N ATOM 0 H ARG A 55 -3.514 -0.462 3.683 1.00 51.13 H new ATOM 0 HA ARG A 55 -5.045 -2.664 2.838 1.00 21.32 H new ATOM 0 HB2 ARG A 55 -4.884 -0.118 2.098 1.00 5.41 H new ATOM 0 HB3 ARG A 55 -3.729 -0.738 0.934 1.00 5.41 H new ATOM 0 HG2 ARG A 55 -5.465 -1.221 -0.403 1.00 32.12 H new ATOM 0 HG3 ARG A 55 -5.892 -2.501 0.715 1.00 32.12 H new ATOM 0 HD2 ARG A 55 -6.876 0.379 0.817 1.00 40.52 H new ATOM 0 HD3 ARG A 55 -7.814 -1.017 0.325 1.00 40.52 H new ATOM 0 HE ARG A 55 -7.394 -1.866 2.732 1.00 5.22 H new ATOM 0 HH11 ARG A 55 -7.635 1.555 1.833 1.00 43.13 H new ATOM 0 HH12 ARG A 55 -8.176 2.050 3.440 1.00 43.13 H new ATOM 0 HH21 ARG A 55 -8.086 -1.207 4.781 1.00 22.05 H new ATOM 0 HH22 ARG A 55 -8.429 0.497 5.096 1.00 22.05 H new ATOM 870 N LEU A 56 -1.919 -2.547 1.760 1.00 50.45 N ATOM 871 CA LEU A 56 -0.825 -3.347 1.222 1.00 74.21 C ATOM 872 C LEU A 56 -0.586 -4.576 2.091 1.00 12.44 C ATOM 873 O LEU A 56 -0.449 -5.692 1.588 1.00 44.31 O ATOM 874 CB LEU A 56 0.457 -2.515 1.149 1.00 5.01 C ATOM 875 CG LEU A 56 0.445 -1.371 0.133 1.00 72.00 C ATOM 876 CD1 LEU A 56 1.669 -0.486 0.314 1.00 4.21 C ATOM 877 CD2 LEU A 56 0.402 -1.918 -1.285 1.00 23.33 C ATOM 0 H LEU A 56 -1.654 -1.597 2.020 1.00 50.45 H new ATOM 0 HA LEU A 56 -1.100 -3.669 0.218 1.00 74.21 H new ATOM 0 HB2 LEU A 56 0.655 -2.098 2.136 1.00 5.01 H new ATOM 0 HB3 LEU A 56 1.287 -3.180 0.911 1.00 5.01 H new ATOM 0 HG LEU A 56 -0.449 -0.772 0.304 1.00 72.00 H new ATOM 0 HD11 LEU A 56 1.645 0.323 -0.417 1.00 4.21 H new ATOM 0 HD12 LEU A 56 1.669 -0.066 1.320 1.00 4.21 H new ATOM 0 HD13 LEU A 56 2.572 -1.079 0.169 1.00 4.21 H new ATOM 0 HD21 LEU A 56 0.394 -1.090 -1.994 1.00 23.33 H new ATOM 0 HD22 LEU A 56 1.280 -2.539 -1.462 1.00 23.33 H new ATOM 0 HD23 LEU A 56 -0.499 -2.517 -1.417 1.00 23.33 H new ATOM 889 N ARG A 57 -0.546 -4.359 3.400 1.00 12.54 N ATOM 890 CA ARG A 57 -0.304 -5.434 4.358 1.00 20.31 C ATOM 891 C ARG A 57 -1.395 -6.497 4.286 1.00 42.04 C ATOM 892 O ARG A 57 -1.109 -7.695 4.333 1.00 63.01 O ATOM 893 CB ARG A 57 -0.191 -4.866 5.773 1.00 3.13 C ATOM 894 CG ARG A 57 1.099 -4.096 6.002 1.00 60.21 C ATOM 895 CD ARG A 57 1.155 -3.473 7.387 1.00 10.23 C ATOM 896 NE ARG A 57 2.500 -3.003 7.712 1.00 72.33 N ATOM 897 CZ ARG A 57 2.775 -2.096 8.649 1.00 1.25 C ATOM 898 NH1 ARG A 57 1.795 -1.478 9.300 1.00 21.22 N ATOM 899 NH2 ARG A 57 4.039 -1.794 8.917 1.00 43.33 N ATOM 0 H ARG A 57 -0.679 -3.442 3.826 1.00 12.54 H new ATOM 0 HA ARG A 57 0.640 -5.914 4.098 1.00 20.31 H new ATOM 0 HB2 ARG A 57 -1.039 -4.208 5.963 1.00 3.13 H new ATOM 0 HB3 ARG A 57 -0.253 -5.682 6.492 1.00 3.13 H new ATOM 0 HG2 ARG A 57 1.949 -4.766 5.872 1.00 60.21 H new ATOM 0 HG3 ARG A 57 1.192 -3.313 5.249 1.00 60.21 H new ATOM 0 HD2 ARG A 57 0.455 -2.639 7.440 1.00 10.23 H new ATOM 0 HD3 ARG A 57 0.836 -4.205 8.129 1.00 10.23 H new ATOM 0 HE ARG A 57 3.281 -3.396 7.186 1.00 72.33 H new ATOM 0 HH11 ARG A 57 0.822 -1.696 9.084 1.00 21.22 H new ATOM 0 HH12 ARG A 57 2.016 -0.785 10.016 1.00 21.22 H new ATOM 0 HH21 ARG A 57 4.793 -2.255 8.407 1.00 43.33 H new ATOM 0 HH22 ARG A 57 4.257 -1.101 9.633 1.00 43.33 H new ATOM 913 N ALA A 58 -2.638 -6.057 4.147 1.00 52.25 N ATOM 914 CA ALA A 58 -3.768 -6.970 4.032 1.00 33.45 C ATOM 915 C ALA A 58 -3.684 -7.786 2.745 1.00 53.41 C ATOM 916 O ALA A 58 -4.092 -8.947 2.708 1.00 20.23 O ATOM 917 CB ALA A 58 -5.077 -6.200 4.087 1.00 22.03 C ATOM 0 H ALA A 58 -2.890 -5.069 4.111 1.00 52.25 H new ATOM 0 HA ALA A 58 -3.732 -7.662 4.874 1.00 33.45 H new ATOM 0 HB1 ALA A 58 -5.912 -6.895 4.000 1.00 22.03 H new ATOM 0 HB2 ALA A 58 -5.146 -5.667 5.035 1.00 22.03 H new ATOM 0 HB3 ALA A 58 -5.113 -5.485 3.265 1.00 22.03 H new ATOM 923 N TYR A 59 -3.153 -7.174 1.689 1.00 51.23 N ATOM 924 CA TYR A 59 -2.979 -7.861 0.414 1.00 12.33 C ATOM 925 C TYR A 59 -1.846 -8.875 0.504 1.00 40.00 C ATOM 926 O TYR A 59 -1.961 -9.991 0.005 1.00 64.01 O ATOM 927 CB TYR A 59 -2.694 -6.854 -0.702 1.00 61.51 C ATOM 928 CG TYR A 59 -2.632 -7.463 -2.088 1.00 73.42 C ATOM 929 CD1 TYR A 59 -3.781 -7.935 -2.711 1.00 41.33 C ATOM 930 CD2 TYR A 59 -1.425 -7.569 -2.771 1.00 0.51 C ATOM 931 CE1 TYR A 59 -3.732 -8.489 -3.977 1.00 32.44 C ATOM 932 CE2 TYR A 59 -1.369 -8.120 -4.038 1.00 20.44 C ATOM 933 CZ TYR A 59 -2.522 -8.584 -4.635 1.00 14.01 C ATOM 934 OH TYR A 59 -2.467 -9.134 -5.897 1.00 21.44 O ATOM 0 H TYR A 59 -2.836 -6.204 1.692 1.00 51.23 H new ATOM 0 HA TYR A 59 -3.904 -8.389 0.182 1.00 12.33 H new ATOM 0 HB2 TYR A 59 -3.467 -6.086 -0.689 1.00 61.51 H new ATOM 0 HB3 TYR A 59 -1.747 -6.356 -0.494 1.00 61.51 H new ATOM 0 HD1 TYR A 59 -4.729 -7.868 -2.197 1.00 41.33 H new ATOM 0 HD2 TYR A 59 -0.517 -7.215 -2.304 1.00 0.51 H new ATOM 0 HE1 TYR A 59 -4.636 -8.846 -4.449 1.00 32.44 H new ATOM 0 HE2 TYR A 59 -0.425 -8.187 -4.558 1.00 20.44 H new ATOM 0 HH TYR A 59 -1.541 -9.125 -6.218 1.00 21.44 H new ATOM 944 N GLN A 60 -0.758 -8.481 1.154 1.00 73.14 N ATOM 945 CA GLN A 60 0.395 -9.358 1.309 1.00 23.42 C ATOM 946 C GLN A 60 0.020 -10.561 2.172 1.00 54.50 C ATOM 947 O GLN A 60 0.492 -11.675 1.949 1.00 14.44 O ATOM 948 CB GLN A 60 1.569 -8.580 1.919 1.00 63.13 C ATOM 949 CG GLN A 60 2.932 -9.211 1.664 1.00 41.31 C ATOM 950 CD GLN A 60 3.214 -10.407 2.549 1.00 3.31 C ATOM 951 OE1 GLN A 60 2.769 -10.465 3.693 1.00 51.41 O ATOM 952 NE2 GLN A 60 3.939 -11.375 2.017 1.00 20.43 N ATOM 0 H GLN A 60 -0.650 -7.561 1.582 1.00 73.14 H new ATOM 0 HA GLN A 60 0.706 -9.725 0.331 1.00 23.42 H new ATOM 0 HB2 GLN A 60 1.568 -7.567 1.516 1.00 63.13 H new ATOM 0 HB3 GLN A 60 1.415 -8.495 2.995 1.00 63.13 H new ATOM 0 HG2 GLN A 60 2.993 -9.518 0.620 1.00 41.31 H new ATOM 0 HG3 GLN A 60 3.707 -8.461 1.821 1.00 41.31 H new ATOM 0 HE21 GLN A 60 4.288 -11.285 1.063 1.00 20.43 H new ATOM 0 HE22 GLN A 60 4.149 -12.212 2.560 1.00 20.43 H new ATOM 961 N ASP A 61 -0.854 -10.329 3.141 1.00 63.32 N ATOM 962 CA ASP A 61 -1.342 -11.391 4.013 1.00 55.41 C ATOM 963 C ASP A 61 -2.050 -12.475 3.202 1.00 2.42 C ATOM 964 O ASP A 61 -1.817 -13.668 3.402 1.00 51.13 O ATOM 965 CB ASP A 61 -2.292 -10.813 5.064 1.00 51.34 C ATOM 966 CG ASP A 61 -2.858 -11.870 5.990 1.00 64.42 C ATOM 967 OD1 ASP A 61 -2.161 -12.253 6.955 1.00 64.33 O ATOM 968 OD2 ASP A 61 -4.006 -12.310 5.768 1.00 34.31 O ATOM 0 H ASP A 61 -1.243 -9.408 3.345 1.00 63.32 H new ATOM 0 HA ASP A 61 -0.488 -11.843 4.517 1.00 55.41 H new ATOM 0 HB2 ASP A 61 -1.762 -10.066 5.654 1.00 51.34 H new ATOM 0 HB3 ASP A 61 -3.112 -10.299 4.562 1.00 51.34 H new ATOM 973 N GLN A 62 -2.874 -12.048 2.254 1.00 3.42 N ATOM 974 CA GLN A 62 -3.660 -12.972 1.442 1.00 12.21 C ATOM 975 C GLN A 62 -2.871 -13.476 0.231 1.00 24.34 C ATOM 976 O GLN A 62 -3.423 -14.151 -0.640 1.00 64.11 O ATOM 977 CB GLN A 62 -4.966 -12.309 0.994 1.00 44.21 C ATOM 978 CG GLN A 62 -4.766 -11.044 0.180 1.00 52.23 C ATOM 979 CD GLN A 62 -6.049 -10.268 -0.026 1.00 10.41 C ATOM 980 OE1 GLN A 62 -6.766 -10.467 -1.007 1.00 55.05 O ATOM 981 NE2 GLN A 62 -6.348 -9.372 0.903 1.00 4.20 N ATOM 0 H GLN A 62 -3.017 -11.064 2.027 1.00 3.42 H new ATOM 0 HA GLN A 62 -3.896 -13.837 2.061 1.00 12.21 H new ATOM 0 HB2 GLN A 62 -5.540 -13.023 0.403 1.00 44.21 H new ATOM 0 HB3 GLN A 62 -5.562 -12.072 1.875 1.00 44.21 H new ATOM 0 HG2 GLN A 62 -4.038 -10.406 0.682 1.00 52.23 H new ATOM 0 HG3 GLN A 62 -4.345 -11.305 -0.791 1.00 52.23 H new ATOM 0 HE21 GLN A 62 -5.727 -9.238 1.701 1.00 4.20 H new ATOM 0 HE22 GLN A 62 -7.199 -8.816 0.820 1.00 4.20 H new