USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=9 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 Set 1.1: A 36 GLN : amide:sc= -0.915 K(o=0.34,f=-3.6) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 162:sc= 1.25 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 172:sc= -0.226 (180deg=-0.361) USER MOD Single : A 30 LYS NZ :NH3+ 161:sc= -0.0509 (180deg=-0.302) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -47:sc= 0.299 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 48 THR OG1 : rot -74:sc= 0.544 USER MOD Single : A 49 LYS NZ :NH3+ -175:sc= 1.26 (180deg=1.17) 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= -0.359 K(o=-0.36,f=-1.5!) USER MOD Single : A 62 GLN : amide:sc= 0.941 K(o=0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.682 -7.260 0.390 1.00 3.14 N ATOM 314 CA LEU A 22 6.668 -5.817 0.560 1.00 33.03 C ATOM 315 C LEU A 22 7.879 -5.381 1.366 1.00 72.41 C ATOM 316 O LEU A 22 8.332 -6.107 2.253 1.00 3.14 O ATOM 317 CB LEU A 22 5.393 -5.362 1.276 1.00 14.00 C ATOM 318 CG LEU A 22 4.082 -5.614 0.531 1.00 51.00 C ATOM 319 CD1 LEU A 22 2.908 -5.136 1.362 1.00 42.30 C ATOM 320 CD2 LEU A 22 4.086 -4.922 -0.824 1.00 53.43 C ATOM 0 HA LEU A 22 6.697 -5.358 -0.428 1.00 33.03 H new ATOM 0 HB2 LEU A 22 5.342 -5.866 2.241 1.00 14.00 H new ATOM 0 HB3 LEU A 22 5.474 -4.294 1.478 1.00 14.00 H new ATOM 0 HG LEU A 22 3.984 -6.687 0.365 1.00 51.00 H new ATOM 0 HD11 LEU A 22 1.980 -5.321 0.821 1.00 42.30 H new ATOM 0 HD12 LEU A 22 2.889 -5.675 2.309 1.00 42.30 H new ATOM 0 HD13 LEU A 22 3.009 -4.068 1.554 1.00 42.30 H new ATOM 0 HD21 LEU A 22 3.143 -5.116 -1.335 1.00 53.43 H new ATOM 0 HD22 LEU A 22 4.208 -3.848 -0.684 1.00 53.43 H new ATOM 0 HD23 LEU A 22 4.910 -5.305 -1.426 1.00 53.43 H new ATOM 332 N PRO A 23 8.427 -4.198 1.068 1.00 32.45 N ATOM 333 CA PRO A 23 9.528 -3.623 1.845 1.00 23.31 C ATOM 334 C PRO A 23 9.126 -3.363 3.297 1.00 71.23 C ATOM 335 O PRO A 23 7.938 -3.352 3.633 1.00 61.53 O ATOM 336 CB PRO A 23 9.831 -2.300 1.131 1.00 41.22 C ATOM 337 CG PRO A 23 8.615 -2.001 0.327 1.00 63.43 C ATOM 338 CD PRO A 23 8.028 -3.330 -0.049 1.00 31.13 C ATOM 0 HA PRO A 23 10.385 -4.295 1.893 1.00 23.31 H new ATOM 0 HB2 PRO A 23 10.035 -1.504 1.847 1.00 41.22 H new ATOM 0 HB3 PRO A 23 10.711 -2.389 0.495 1.00 41.22 H new ATOM 0 HG2 PRO A 23 7.903 -1.409 0.902 1.00 63.43 H new ATOM 0 HG3 PRO A 23 8.868 -1.421 -0.561 1.00 63.43 H new ATOM 0 HD2 PRO A 23 6.944 -3.278 -0.152 1.00 31.13 H new ATOM 0 HD3 PRO A 23 8.421 -3.690 -1.000 1.00 31.13 H new ATOM 346 N ALA A 24 10.117 -3.149 4.151 1.00 72.24 N ATOM 347 CA ALA A 24 9.868 -2.898 5.564 1.00 35.12 C ATOM 348 C ALA A 24 9.804 -1.401 5.838 1.00 72.53 C ATOM 349 O ALA A 24 9.677 -0.966 6.985 1.00 24.33 O ATOM 350 CB ALA A 24 10.952 -3.544 6.411 1.00 60.42 C ATOM 0 H ALA A 24 11.103 -3.144 3.890 1.00 72.24 H new ATOM 0 HA ALA A 24 8.907 -3.338 5.830 1.00 35.12 H new ATOM 0 HB1 ALA A 24 10.755 -3.349 7.465 1.00 60.42 H new ATOM 0 HB2 ALA A 24 10.958 -4.620 6.236 1.00 60.42 H new ATOM 0 HB3 ALA A 24 11.922 -3.127 6.140 1.00 60.42 H new ATOM 356 N ASN A 25 9.883 -0.616 4.774 1.00 12.32 N ATOM 357 CA ASN A 25 9.882 0.835 4.894 1.00 2.31 C ATOM 358 C ASN A 25 8.713 1.444 4.134 1.00 71.13 C ATOM 359 O ASN A 25 8.860 2.473 3.471 1.00 62.22 O ATOM 360 CB ASN A 25 11.203 1.426 4.386 1.00 1.22 C ATOM 361 CG ASN A 25 12.393 0.984 5.216 1.00 45.14 C ATOM 362 OD1 ASN A 25 13.068 0.011 4.883 1.00 31.34 O ATOM 363 ND2 ASN A 25 12.647 1.683 6.311 1.00 42.04 N ATOM 0 H ASN A 25 9.949 -0.960 3.816 1.00 12.32 H new ATOM 0 HA ASN A 25 9.774 1.079 5.951 1.00 2.31 H new ATOM 0 HB2 ASN A 25 11.356 1.127 3.349 1.00 1.22 H new ATOM 0 HB3 ASN A 25 11.139 2.514 4.398 1.00 1.22 H new ATOM 0 HD21 ASN A 25 13.427 1.421 6.914 1.00 42.04 H new ATOM 0 HD22 ASN A 25 12.063 2.484 6.552 1.00 42.04 H new ATOM 370 N LEU A 26 7.543 0.821 4.251 1.00 31.33 N ATOM 371 CA LEU A 26 6.329 1.355 3.639 1.00 32.33 C ATOM 372 C LEU A 26 5.941 2.652 4.333 1.00 0.11 C ATOM 373 O LEU A 26 5.350 3.549 3.732 1.00 12.14 O ATOM 374 CB LEU A 26 5.180 0.350 3.745 1.00 1.14 C ATOM 375 CG LEU A 26 5.393 -0.972 3.008 1.00 62.12 C ATOM 376 CD1 LEU A 26 4.265 -1.941 3.323 1.00 52.45 C ATOM 377 CD2 LEU A 26 5.490 -0.741 1.506 1.00 71.55 C ATOM 0 H LEU A 26 7.410 -0.051 4.762 1.00 31.33 H new ATOM 0 HA LEU A 26 6.524 1.545 2.584 1.00 32.33 H new ATOM 0 HB2 LEU A 26 5.005 0.134 4.799 1.00 1.14 H new ATOM 0 HB3 LEU A 26 4.274 0.818 3.361 1.00 1.14 H new ATOM 0 HG LEU A 26 6.332 -1.407 3.349 1.00 62.12 H new ATOM 0 HD11 LEU A 26 4.431 -2.878 2.791 1.00 52.45 H new ATOM 0 HD12 LEU A 26 4.239 -2.133 4.396 1.00 52.45 H new ATOM 0 HD13 LEU A 26 3.315 -1.508 3.009 1.00 52.45 H new ATOM 0 HD21 LEU A 26 5.642 -1.695 1.000 1.00 71.55 H new ATOM 0 HD22 LEU A 26 4.568 -0.283 1.148 1.00 71.55 H new ATOM 0 HD23 LEU A 26 6.330 -0.080 1.293 1.00 71.55 H new ATOM 389 N ASP A 27 6.302 2.740 5.606 1.00 62.04 N ATOM 390 CA ASP A 27 6.038 3.923 6.416 1.00 14.20 C ATOM 391 C ASP A 27 6.825 5.116 5.888 1.00 50.01 C ATOM 392 O ASP A 27 6.401 6.263 6.015 1.00 13.33 O ATOM 393 CB ASP A 27 6.429 3.668 7.874 1.00 12.44 C ATOM 394 CG ASP A 27 5.750 2.448 8.464 1.00 72.43 C ATOM 395 OD1 ASP A 27 6.184 1.315 8.156 1.00 54.35 O ATOM 396 OD2 ASP A 27 4.796 2.614 9.252 1.00 15.03 O ATOM 0 H ASP A 27 6.786 1.994 6.107 1.00 62.04 H new ATOM 0 HA ASP A 27 4.972 4.141 6.360 1.00 14.20 H new ATOM 0 HB2 ASP A 27 7.510 3.542 7.938 1.00 12.44 H new ATOM 0 HB3 ASP A 27 6.174 4.543 8.471 1.00 12.44 H new ATOM 401 N ASP A 28 7.974 4.827 5.294 1.00 31.52 N ATOM 402 CA ASP A 28 8.861 5.860 4.768 1.00 5.50 C ATOM 403 C ASP A 28 8.342 6.398 3.441 1.00 63.42 C ATOM 404 O ASP A 28 8.595 7.548 3.077 1.00 11.44 O ATOM 405 CB ASP A 28 10.267 5.277 4.581 1.00 31.21 C ATOM 406 CG ASP A 28 11.293 6.301 4.138 1.00 2.14 C ATOM 407 OD1 ASP A 28 11.419 6.542 2.917 1.00 34.10 O ATOM 408 OD2 ASP A 28 12.002 6.848 5.010 1.00 15.23 O ATOM 0 H ASP A 28 8.318 3.876 5.162 1.00 31.52 H new ATOM 0 HA ASP A 28 8.897 6.685 5.479 1.00 5.50 H new ATOM 0 HB2 ASP A 28 10.594 4.830 5.520 1.00 31.21 H new ATOM 0 HB3 ASP A 28 10.224 4.475 3.844 1.00 31.21 H new ATOM 413 N MET A 29 7.599 5.565 2.731 1.00 42.54 N ATOM 414 CA MET A 29 7.099 5.912 1.409 1.00 25.04 C ATOM 415 C MET A 29 5.949 6.910 1.505 1.00 14.14 C ATOM 416 O MET A 29 5.325 7.061 2.558 1.00 3.33 O ATOM 417 CB MET A 29 6.655 4.647 0.670 1.00 21.43 C ATOM 418 CG MET A 29 7.790 3.662 0.435 1.00 50.34 C ATOM 419 SD MET A 29 7.240 2.101 -0.289 1.00 74.31 S ATOM 420 CE MET A 29 6.571 2.663 -1.852 1.00 61.12 C ATOM 0 H MET A 29 7.326 4.636 3.051 1.00 42.54 H new ATOM 0 HA MET A 29 7.905 6.384 0.847 1.00 25.04 H new ATOM 0 HB2 MET A 29 5.869 4.156 1.243 1.00 21.43 H new ATOM 0 HB3 MET A 29 6.221 4.928 -0.290 1.00 21.43 H new ATOM 0 HG2 MET A 29 8.529 4.120 -0.223 1.00 50.34 H new ATOM 0 HG3 MET A 29 8.289 3.460 1.383 1.00 50.34 H new ATOM 0 HE1 MET A 29 6.322 1.802 -2.472 1.00 61.12 H new ATOM 0 HE2 MET A 29 5.672 3.252 -1.672 1.00 61.12 H new ATOM 0 HE3 MET A 29 7.311 3.277 -2.365 1.00 61.12 H new ATOM 430 N LYS A 30 5.683 7.601 0.405 1.00 2.11 N ATOM 431 CA LYS A 30 4.629 8.607 0.366 1.00 33.21 C ATOM 432 C LYS A 30 3.339 8.009 -0.174 1.00 62.43 C ATOM 433 O LYS A 30 3.308 6.849 -0.591 1.00 11.22 O ATOM 434 CB LYS A 30 5.031 9.780 -0.526 1.00 41.14 C ATOM 435 CG LYS A 30 6.463 10.237 -0.347 1.00 1.35 C ATOM 436 CD LYS A 30 6.782 11.385 -1.283 1.00 73.13 C ATOM 437 CE LYS A 30 8.274 11.620 -1.389 1.00 33.24 C ATOM 438 NZ LYS A 30 8.973 10.503 -2.084 1.00 51.24 N ATOM 0 H LYS A 30 6.184 7.483 -0.475 1.00 2.11 H new ATOM 0 HA LYS A 30 4.475 8.960 1.386 1.00 33.21 H new ATOM 0 HB2 LYS A 30 4.880 9.497 -1.568 1.00 41.14 H new ATOM 0 HB3 LYS A 30 4.366 10.620 -0.324 1.00 41.14 H new ATOM 0 HG2 LYS A 30 6.624 10.548 0.685 1.00 1.35 H new ATOM 0 HG3 LYS A 30 7.142 9.406 -0.539 1.00 1.35 H new ATOM 0 HD2 LYS A 30 6.375 11.173 -2.272 1.00 73.13 H new ATOM 0 HD3 LYS A 30 6.295 12.292 -0.926 1.00 73.13 H new ATOM 0 HE2 LYS A 30 8.456 12.550 -1.927 1.00 33.24 H new ATOM 0 HE3 LYS A 30 8.692 11.742 -0.390 1.00 33.24 H new ATOM 0 HZ1 LYS A 30 9.902 10.830 -2.419 1.00 51.24 H new ATOM 0 HZ2 LYS A 30 9.102 9.710 -1.424 1.00 51.24 H new ATOM 0 HZ3 LYS A 30 8.403 10.188 -2.895 1.00 51.24 H new ATOM 452 N VAL A 31 2.292 8.821 -0.200 1.00 25.54 N ATOM 453 CA VAL A 31 1.002 8.403 -0.735 1.00 12.22 C ATOM 454 C VAL A 31 1.120 8.075 -2.220 1.00 55.54 C ATOM 455 O VAL A 31 0.641 7.038 -2.679 1.00 30.21 O ATOM 456 CB VAL A 31 -0.071 9.498 -0.535 1.00 0.44 C ATOM 457 CG1 VAL A 31 -1.382 9.111 -1.205 1.00 63.44 C ATOM 458 CG2 VAL A 31 -0.293 9.767 0.945 1.00 1.04 C ATOM 0 H VAL A 31 2.310 9.780 0.146 1.00 25.54 H new ATOM 0 HA VAL A 31 0.695 7.511 -0.189 1.00 12.22 H new ATOM 0 HB VAL A 31 0.293 10.412 -1.005 1.00 0.44 H new ATOM 0 HG11 VAL A 31 -2.118 9.900 -1.048 1.00 63.44 H new ATOM 0 HG12 VAL A 31 -1.218 8.976 -2.274 1.00 63.44 H new ATOM 0 HG13 VAL A 31 -1.750 8.180 -0.774 1.00 63.44 H new ATOM 0 HG21 VAL A 31 -1.052 10.541 1.064 1.00 1.04 H new ATOM 0 HG22 VAL A 31 -0.627 8.852 1.435 1.00 1.04 H new ATOM 0 HG23 VAL A 31 0.640 10.101 1.398 1.00 1.04 H new ATOM 468 N ALA A 32 1.789 8.954 -2.956 1.00 62.42 N ATOM 469 CA ALA A 32 1.966 8.778 -4.394 1.00 62.23 C ATOM 470 C ALA A 32 2.753 7.510 -4.701 1.00 73.01 C ATOM 471 O ALA A 32 2.455 6.800 -5.661 1.00 11.43 O ATOM 472 CB ALA A 32 2.657 9.992 -4.992 1.00 44.12 C ATOM 0 H ALA A 32 2.220 9.799 -2.580 1.00 62.42 H new ATOM 0 HA ALA A 32 0.980 8.677 -4.847 1.00 62.23 H new ATOM 0 HB1 ALA A 32 2.783 9.847 -6.065 1.00 44.12 H new ATOM 0 HB2 ALA A 32 2.051 10.880 -4.814 1.00 44.12 H new ATOM 0 HB3 ALA A 32 3.634 10.121 -4.526 1.00 44.12 H new ATOM 478 N GLU A 33 3.747 7.222 -3.866 1.00 52.01 N ATOM 479 CA GLU A 33 4.585 6.045 -4.049 1.00 44.15 C ATOM 480 C GLU A 33 3.760 4.780 -3.837 1.00 24.21 C ATOM 481 O GLU A 33 3.838 3.832 -4.618 1.00 15.43 O ATOM 482 CB GLU A 33 5.761 6.051 -3.063 1.00 52.24 C ATOM 483 CG GLU A 33 6.373 7.422 -2.808 1.00 3.12 C ATOM 484 CD GLU A 33 6.893 8.100 -4.056 1.00 23.11 C ATOM 485 OE1 GLU A 33 7.982 7.723 -4.535 1.00 14.24 O ATOM 486 OE2 GLU A 33 6.235 9.043 -4.538 1.00 33.31 O ATOM 0 H GLU A 33 3.991 7.790 -3.055 1.00 52.01 H new ATOM 0 HA GLU A 33 4.977 6.065 -5.066 1.00 44.15 H new ATOM 0 HB2 GLU A 33 5.423 5.637 -2.113 1.00 52.24 H new ATOM 0 HB3 GLU A 33 6.538 5.387 -3.441 1.00 52.24 H new ATOM 0 HG2 GLU A 33 5.624 8.063 -2.343 1.00 3.12 H new ATOM 0 HG3 GLU A 33 7.191 7.318 -2.095 1.00 3.12 H new ATOM 493 N LEU A 34 2.956 4.785 -2.778 1.00 4.13 N ATOM 494 CA LEU A 34 2.139 3.631 -2.421 1.00 52.50 C ATOM 495 C LEU A 34 1.069 3.364 -3.475 1.00 53.15 C ATOM 496 O LEU A 34 0.667 2.219 -3.681 1.00 64.44 O ATOM 497 CB LEU A 34 1.482 3.845 -1.056 1.00 51.44 C ATOM 498 CG LEU A 34 2.451 3.985 0.121 1.00 22.10 C ATOM 499 CD1 LEU A 34 1.696 4.306 1.401 1.00 62.41 C ATOM 500 CD2 LEU A 34 3.271 2.715 0.293 1.00 64.23 C ATOM 0 H LEU A 34 2.853 5.581 -2.149 1.00 4.13 H new ATOM 0 HA LEU A 34 2.795 2.762 -2.371 1.00 52.50 H new ATOM 0 HB2 LEU A 34 0.864 4.741 -1.105 1.00 51.44 H new ATOM 0 HB3 LEU A 34 0.814 3.007 -0.857 1.00 51.44 H new ATOM 0 HG LEU A 34 3.132 4.809 -0.094 1.00 22.10 H new ATOM 0 HD11 LEU A 34 2.402 4.402 2.226 1.00 62.41 H new ATOM 0 HD12 LEU A 34 1.153 5.243 1.278 1.00 62.41 H new ATOM 0 HD13 LEU A 34 0.991 3.504 1.618 1.00 62.41 H new ATOM 0 HD21 LEU A 34 3.954 2.834 1.134 1.00 64.23 H new ATOM 0 HD22 LEU A 34 2.604 1.874 0.483 1.00 64.23 H new ATOM 0 HD23 LEU A 34 3.844 2.526 -0.615 1.00 64.23 H new ATOM 512 N LYS A 35 0.619 4.422 -4.147 1.00 22.30 N ATOM 513 CA LYS A 35 -0.398 4.293 -5.188 1.00 71.23 C ATOM 514 C LYS A 35 0.061 3.362 -6.306 1.00 25.15 C ATOM 515 O LYS A 35 -0.748 2.650 -6.899 1.00 60.33 O ATOM 516 CB LYS A 35 -0.767 5.657 -5.773 1.00 11.23 C ATOM 517 CG LYS A 35 -1.648 6.496 -4.866 1.00 51.22 C ATOM 518 CD LYS A 35 -2.096 7.769 -5.565 1.00 22.30 C ATOM 519 CE LYS A 35 -3.134 8.519 -4.750 1.00 5.32 C ATOM 520 NZ LYS A 35 -3.575 9.760 -5.435 1.00 52.22 N ATOM 0 H LYS A 35 0.942 5.377 -3.989 1.00 22.30 H new ATOM 0 HA LYS A 35 -1.281 3.861 -4.717 1.00 71.23 H new ATOM 0 HB2 LYS A 35 0.148 6.209 -5.987 1.00 11.23 H new ATOM 0 HB3 LYS A 35 -1.279 5.507 -6.724 1.00 11.23 H new ATOM 0 HG2 LYS A 35 -2.521 5.917 -4.564 1.00 51.22 H new ATOM 0 HG3 LYS A 35 -1.103 6.749 -3.957 1.00 51.22 H new ATOM 0 HD2 LYS A 35 -1.233 8.413 -5.737 1.00 22.30 H new ATOM 0 HD3 LYS A 35 -2.510 7.522 -6.543 1.00 22.30 H new ATOM 0 HE2 LYS A 35 -3.995 7.874 -4.575 1.00 5.32 H new ATOM 0 HE3 LYS A 35 -2.719 8.770 -3.774 1.00 5.32 H new ATOM 0 HZ1 LYS A 35 -4.284 10.246 -4.850 1.00 52.22 H new ATOM 0 HZ2 LYS A 35 -2.757 10.386 -5.580 1.00 52.22 H new ATOM 0 HZ3 LYS A 35 -3.993 9.518 -6.356 1.00 52.22 H new ATOM 534 N GLN A 36 1.356 3.365 -6.588 1.00 72.12 N ATOM 535 CA GLN A 36 1.908 2.499 -7.621 1.00 12.21 C ATOM 536 C GLN A 36 1.801 1.032 -7.217 1.00 1.40 C ATOM 537 O GLN A 36 1.425 0.189 -8.027 1.00 1.45 O ATOM 538 CB GLN A 36 3.360 2.874 -7.918 1.00 54.35 C ATOM 539 CG GLN A 36 3.494 4.172 -8.697 1.00 25.11 C ATOM 540 CD GLN A 36 2.884 4.086 -10.087 1.00 31.14 C ATOM 541 OE1 GLN A 36 2.355 5.067 -10.609 1.00 52.21 O ATOM 542 NE2 GLN A 36 2.966 2.915 -10.704 1.00 52.42 N ATOM 0 H GLN A 36 2.042 3.955 -6.118 1.00 72.12 H new ATOM 0 HA GLN A 36 1.324 2.641 -8.530 1.00 12.21 H new ATOM 0 HB2 GLN A 36 3.905 2.963 -6.978 1.00 54.35 H new ATOM 0 HB3 GLN A 36 3.829 2.068 -8.483 1.00 54.35 H new ATOM 0 HG2 GLN A 36 3.011 4.976 -8.142 1.00 25.11 H new ATOM 0 HG3 GLN A 36 4.549 4.433 -8.783 1.00 25.11 H new ATOM 0 HE21 GLN A 36 3.412 2.124 -10.240 1.00 52.42 H new ATOM 0 HE22 GLN A 36 2.583 2.805 -11.643 1.00 52.42 H new ATOM 551 N GLU A 37 2.106 0.739 -5.963 1.00 4.24 N ATOM 552 CA GLU A 37 2.000 -0.620 -5.452 1.00 13.24 C ATOM 553 C GLU A 37 0.539 -1.060 -5.394 1.00 73.03 C ATOM 554 O GLU A 37 0.223 -2.234 -5.576 1.00 71.25 O ATOM 555 CB GLU A 37 2.633 -0.715 -4.065 1.00 3.51 C ATOM 556 CG GLU A 37 4.123 -0.409 -4.052 1.00 25.43 C ATOM 557 CD GLU A 37 4.916 -1.359 -4.927 1.00 62.50 C ATOM 558 OE1 GLU A 37 5.225 -2.483 -4.465 1.00 50.14 O ATOM 559 OE2 GLU A 37 5.245 -0.984 -6.071 1.00 74.34 O ATOM 0 H GLU A 37 2.429 1.424 -5.279 1.00 4.24 H new ATOM 0 HA GLU A 37 2.535 -1.285 -6.130 1.00 13.24 H new ATOM 0 HB2 GLU A 37 2.123 -0.024 -3.394 1.00 3.51 H new ATOM 0 HB3 GLU A 37 2.473 -1.718 -3.670 1.00 3.51 H new ATOM 0 HG2 GLU A 37 4.284 0.614 -4.392 1.00 25.43 H new ATOM 0 HG3 GLU A 37 4.494 -0.467 -3.029 1.00 25.43 H new ATOM 566 N LEU A 38 -0.345 -0.104 -5.147 1.00 54.22 N ATOM 567 CA LEU A 38 -1.773 -0.377 -5.078 1.00 62.31 C ATOM 568 C LEU A 38 -2.343 -0.676 -6.463 1.00 11.14 C ATOM 569 O LEU A 38 -2.977 -1.712 -6.666 1.00 44.51 O ATOM 570 CB LEU A 38 -2.511 0.808 -4.450 1.00 73.22 C ATOM 571 CG LEU A 38 -2.217 1.060 -2.969 1.00 74.04 C ATOM 572 CD1 LEU A 38 -2.735 2.424 -2.551 1.00 40.33 C ATOM 573 CD2 LEU A 38 -2.843 -0.024 -2.103 1.00 14.44 C ATOM 0 H LEU A 38 -0.096 0.873 -4.990 1.00 54.22 H new ATOM 0 HA LEU A 38 -1.918 -1.258 -4.452 1.00 62.31 H new ATOM 0 HB2 LEU A 38 -2.259 1.708 -5.010 1.00 73.22 H new ATOM 0 HB3 LEU A 38 -3.583 0.649 -4.567 1.00 73.22 H new ATOM 0 HG LEU A 38 -1.136 1.035 -2.828 1.00 74.04 H new ATOM 0 HD11 LEU A 38 -2.518 2.588 -1.495 1.00 40.33 H new ATOM 0 HD12 LEU A 38 -2.247 3.196 -3.146 1.00 40.33 H new ATOM 0 HD13 LEU A 38 -3.812 2.469 -2.711 1.00 40.33 H new ATOM 0 HD21 LEU A 38 -2.622 0.175 -1.054 1.00 14.44 H new ATOM 0 HD22 LEU A 38 -3.923 -0.030 -2.251 1.00 14.44 H new ATOM 0 HD23 LEU A 38 -2.433 -0.995 -2.382 1.00 14.44 H new ATOM 585 N LYS A 39 -2.096 0.218 -7.418 1.00 63.10 N ATOM 586 CA LYS A 39 -2.670 0.089 -8.758 1.00 64.11 C ATOM 587 C LYS A 39 -2.223 -1.204 -9.443 1.00 62.25 C ATOM 588 O LYS A 39 -2.977 -1.799 -10.216 1.00 52.22 O ATOM 589 CB LYS A 39 -2.297 1.295 -9.635 1.00 30.32 C ATOM 590 CG LYS A 39 -0.803 1.429 -9.899 1.00 30.25 C ATOM 591 CD LYS A 39 -0.488 2.591 -10.828 1.00 72.22 C ATOM 592 CE LYS A 39 -0.887 3.928 -10.223 1.00 70.34 C ATOM 593 NZ LYS A 39 -0.412 5.073 -11.045 1.00 21.01 N ATOM 0 H LYS A 39 -1.504 1.038 -7.291 1.00 63.10 H new ATOM 0 HA LYS A 39 -3.753 0.057 -8.638 1.00 64.11 H new ATOM 0 HB2 LYS A 39 -2.818 1.213 -10.589 1.00 30.32 H new ATOM 0 HB3 LYS A 39 -2.654 2.206 -9.154 1.00 30.32 H new ATOM 0 HG2 LYS A 39 -0.279 1.569 -8.953 1.00 30.25 H new ATOM 0 HG3 LYS A 39 -0.428 0.504 -10.337 1.00 30.25 H new ATOM 0 HD2 LYS A 39 0.579 2.598 -11.051 1.00 72.22 H new ATOM 0 HD3 LYS A 39 -1.011 2.451 -11.774 1.00 72.22 H new ATOM 0 HE2 LYS A 39 -1.972 3.974 -10.129 1.00 70.34 H new ATOM 0 HE3 LYS A 39 -0.476 4.008 -9.217 1.00 70.34 H new ATOM 0 HZ1 LYS A 39 -0.943 5.929 -10.787 1.00 21.01 H new ATOM 0 HZ2 LYS A 39 0.601 5.229 -10.871 1.00 21.01 H new ATOM 0 HZ3 LYS A 39 -0.562 4.863 -12.052 1.00 21.01 H new ATOM 607 N LEU A 40 -1.008 -1.646 -9.144 1.00 1.41 N ATOM 608 CA LEU A 40 -0.455 -2.844 -9.766 1.00 54.44 C ATOM 609 C LEU A 40 -1.062 -4.111 -9.170 1.00 62.42 C ATOM 610 O LEU A 40 -0.906 -5.203 -9.716 1.00 23.41 O ATOM 611 CB LEU A 40 1.066 -2.872 -9.610 1.00 12.13 C ATOM 612 CG LEU A 40 1.820 -1.761 -10.344 1.00 0.42 C ATOM 613 CD1 LEU A 40 3.315 -1.869 -10.086 1.00 61.13 C ATOM 614 CD2 LEU A 40 1.537 -1.816 -11.837 1.00 14.33 C ATOM 0 H LEU A 40 -0.386 -1.193 -8.474 1.00 1.41 H new ATOM 0 HA LEU A 40 -0.706 -2.813 -10.826 1.00 54.44 H new ATOM 0 HB2 LEU A 40 1.307 -2.812 -8.549 1.00 12.13 H new ATOM 0 HB3 LEU A 40 1.433 -3.834 -9.966 1.00 12.13 H new ATOM 0 HG LEU A 40 1.470 -0.802 -9.961 1.00 0.42 H new ATOM 0 HD11 LEU A 40 3.834 -1.071 -10.616 1.00 61.13 H new ATOM 0 HD12 LEU A 40 3.507 -1.779 -9.017 1.00 61.13 H new ATOM 0 HD13 LEU A 40 3.676 -2.834 -10.440 1.00 61.13 H new ATOM 0 HD21 LEU A 40 2.083 -1.018 -12.340 1.00 14.33 H new ATOM 0 HD22 LEU A 40 1.857 -2.780 -12.233 1.00 14.33 H new ATOM 0 HD23 LEU A 40 0.468 -1.690 -12.010 1.00 14.33 H new ATOM 626 N ARG A 41 -1.754 -3.959 -8.050 1.00 5.10 N ATOM 627 CA ARG A 41 -2.350 -5.095 -7.364 1.00 13.23 C ATOM 628 C ARG A 41 -3.869 -4.962 -7.321 1.00 62.53 C ATOM 629 O ARG A 41 -4.538 -5.662 -6.560 1.00 70.20 O ATOM 630 CB ARG A 41 -1.778 -5.206 -5.951 1.00 61.31 C ATOM 631 CG ARG A 41 -0.261 -5.296 -5.925 1.00 2.14 C ATOM 632 CD ARG A 41 0.271 -5.416 -4.509 1.00 31.11 C ATOM 633 NE ARG A 41 1.730 -5.347 -4.474 1.00 14.35 N ATOM 634 CZ ARG A 41 2.521 -6.331 -4.045 1.00 22.25 C ATOM 635 NH1 ARG A 41 1.996 -7.477 -3.623 1.00 61.04 N ATOM 636 NH2 ARG A 41 3.838 -6.167 -4.038 1.00 73.02 N ATOM 0 H ARG A 41 -1.916 -3.059 -7.597 1.00 5.10 H new ATOM 0 HA ARG A 41 -2.108 -6.004 -7.914 1.00 13.23 H new ATOM 0 HB2 ARG A 41 -2.094 -4.340 -5.369 1.00 61.31 H new ATOM 0 HB3 ARG A 41 -2.196 -6.087 -5.465 1.00 61.31 H new ATOM 0 HG2 ARG A 41 0.062 -6.158 -6.509 1.00 2.14 H new ATOM 0 HG3 ARG A 41 0.164 -4.412 -6.399 1.00 2.14 H new ATOM 0 HD2 ARG A 41 -0.146 -4.618 -3.894 1.00 31.11 H new ATOM 0 HD3 ARG A 41 -0.060 -6.359 -4.074 1.00 31.11 H new ATOM 0 HE ARG A 41 2.173 -4.488 -4.800 1.00 14.35 H new ATOM 0 HH11 ARG A 41 0.984 -7.606 -3.627 1.00 61.04 H new ATOM 0 HH12 ARG A 41 2.605 -8.227 -3.296 1.00 61.04 H new ATOM 0 HH21 ARG A 41 4.244 -5.289 -4.361 1.00 73.02 H new ATOM 0 HH22 ARG A 41 4.444 -6.919 -3.710 1.00 73.02 H new ATOM 650 N SER A 42 -4.394 -4.059 -8.156 1.00 33.23 N ATOM 651 CA SER A 42 -5.835 -3.827 -8.274 1.00 74.25 C ATOM 652 C SER A 42 -6.404 -3.257 -6.973 1.00 4.41 C ATOM 653 O SER A 42 -7.590 -3.397 -6.679 1.00 43.51 O ATOM 654 CB SER A 42 -6.551 -5.131 -8.655 1.00 64.52 C ATOM 655 OG SER A 42 -7.888 -4.890 -9.067 1.00 43.42 O ATOM 0 H SER A 42 -3.831 -3.469 -8.768 1.00 33.23 H new ATOM 0 HA SER A 42 -6.004 -3.094 -9.063 1.00 74.25 H new ATOM 0 HB2 SER A 42 -6.005 -5.625 -9.459 1.00 64.52 H new ATOM 0 HB3 SER A 42 -6.549 -5.811 -7.803 1.00 64.52 H new ATOM 0 HG SER A 42 -8.325 -4.291 -8.426 1.00 43.42 H new ATOM 661 N LEU A 43 -5.555 -2.584 -6.214 1.00 73.54 N ATOM 662 CA LEU A 43 -5.946 -2.022 -4.932 1.00 71.40 C ATOM 663 C LEU A 43 -6.388 -0.567 -5.076 1.00 24.14 C ATOM 664 O LEU A 43 -5.870 0.170 -5.920 1.00 14.10 O ATOM 665 CB LEU A 43 -4.780 -2.127 -3.946 1.00 30.44 C ATOM 666 CG LEU A 43 -4.514 -3.528 -3.394 1.00 73.23 C ATOM 667 CD1 LEU A 43 -3.136 -3.598 -2.754 1.00 71.40 C ATOM 668 CD2 LEU A 43 -5.579 -3.892 -2.376 1.00 3.42 C ATOM 0 H LEU A 43 -4.582 -2.413 -6.467 1.00 73.54 H new ATOM 0 HA LEU A 43 -6.794 -2.591 -4.552 1.00 71.40 H new ATOM 0 HB2 LEU A 43 -3.876 -1.771 -4.439 1.00 30.44 H new ATOM 0 HB3 LEU A 43 -4.972 -1.455 -3.109 1.00 30.44 H new ATOM 0 HG LEU A 43 -4.548 -4.240 -4.219 1.00 73.23 H new ATOM 0 HD11 LEU A 43 -2.965 -4.603 -2.367 1.00 71.40 H new ATOM 0 HD12 LEU A 43 -2.376 -3.362 -3.499 1.00 71.40 H new ATOM 0 HD13 LEU A 43 -3.078 -2.880 -1.936 1.00 71.40 H new ATOM 0 HD21 LEU A 43 -5.384 -4.891 -1.987 1.00 3.42 H new ATOM 0 HD22 LEU A 43 -5.560 -3.173 -1.557 1.00 3.42 H new ATOM 0 HD23 LEU A 43 -6.559 -3.873 -2.852 1.00 3.42 H new ATOM 680 N PRO A 44 -7.375 -0.147 -4.267 1.00 44.44 N ATOM 681 CA PRO A 44 -7.849 1.239 -4.246 1.00 62.03 C ATOM 682 C PRO A 44 -6.771 2.206 -3.768 1.00 40.34 C ATOM 683 O PRO A 44 -6.166 2.007 -2.712 1.00 30.34 O ATOM 684 CB PRO A 44 -9.022 1.214 -3.260 1.00 62.34 C ATOM 685 CG PRO A 44 -8.817 -0.008 -2.434 1.00 62.20 C ATOM 686 CD PRO A 44 -8.118 -0.998 -3.322 1.00 72.43 C ATOM 0 HA PRO A 44 -8.129 1.586 -5.241 1.00 62.03 H new ATOM 0 HB2 PRO A 44 -9.033 2.110 -2.640 1.00 62.34 H new ATOM 0 HB3 PRO A 44 -9.976 1.178 -3.785 1.00 62.34 H new ATOM 0 HG2 PRO A 44 -8.218 0.214 -1.551 1.00 62.20 H new ATOM 0 HG3 PRO A 44 -9.769 -0.405 -2.082 1.00 62.20 H new ATOM 0 HD2 PRO A 44 -7.450 -1.645 -2.754 1.00 72.43 H new ATOM 0 HD3 PRO A 44 -8.827 -1.646 -3.837 1.00 72.43 H new ATOM 694 N VAL A 45 -6.549 3.257 -4.546 1.00 73.13 N ATOM 695 CA VAL A 45 -5.493 4.219 -4.256 1.00 61.44 C ATOM 696 C VAL A 45 -6.023 5.391 -3.435 1.00 23.32 C ATOM 697 O VAL A 45 -5.285 6.321 -3.111 1.00 11.43 O ATOM 698 CB VAL A 45 -4.850 4.751 -5.554 1.00 11.13 C ATOM 699 CG1 VAL A 45 -4.157 3.627 -6.307 1.00 32.40 C ATOM 700 CG2 VAL A 45 -5.892 5.423 -6.438 1.00 13.51 C ATOM 0 H VAL A 45 -7.088 3.466 -5.386 1.00 73.13 H new ATOM 0 HA VAL A 45 -4.735 3.695 -3.675 1.00 61.44 H new ATOM 0 HB VAL A 45 -4.102 5.496 -5.282 1.00 11.13 H new ATOM 0 HG11 VAL A 45 -3.710 4.022 -7.219 1.00 32.40 H new ATOM 0 HG12 VAL A 45 -3.378 3.194 -5.679 1.00 32.40 H new ATOM 0 HG13 VAL A 45 -4.885 2.858 -6.564 1.00 32.40 H new ATOM 0 HG21 VAL A 45 -5.416 5.790 -7.347 1.00 13.51 H new ATOM 0 HG22 VAL A 45 -6.666 4.702 -6.700 1.00 13.51 H new ATOM 0 HG23 VAL A 45 -6.341 6.258 -5.901 1.00 13.51 H new ATOM 710 N SER A 46 -7.303 5.335 -3.105 1.00 42.21 N ATOM 711 CA SER A 46 -7.941 6.375 -2.319 1.00 53.42 C ATOM 712 C SER A 46 -7.989 5.992 -0.841 1.00 41.23 C ATOM 713 O SER A 46 -8.291 4.844 -0.488 1.00 51.05 O ATOM 714 CB SER A 46 -9.349 6.633 -2.859 1.00 11.41 C ATOM 715 OG SER A 46 -10.004 5.412 -3.175 1.00 3.20 O ATOM 0 H SER A 46 -7.925 4.572 -3.373 1.00 42.21 H new ATOM 0 HA SER A 46 -7.354 7.290 -2.403 1.00 53.42 H new ATOM 0 HB2 SER A 46 -9.932 7.182 -2.119 1.00 11.41 H new ATOM 0 HB3 SER A 46 -9.292 7.260 -3.749 1.00 11.41 H new ATOM 0 HG SER A 46 -10.903 5.602 -3.517 1.00 3.20 H new ATOM 721 N GLY A 47 -7.673 6.949 0.017 1.00 2.31 N ATOM 722 CA GLY A 47 -7.708 6.716 1.446 1.00 13.22 C ATOM 723 C GLY A 47 -6.528 7.344 2.150 1.00 74.54 C ATOM 724 O GLY A 47 -5.666 7.940 1.505 1.00 41.32 O ATOM 0 H GLY A 47 -7.390 7.891 -0.253 1.00 2.31 H new ATOM 0 HA2 GLY A 47 -8.633 7.121 1.857 1.00 13.22 H new ATOM 0 HA3 GLY A 47 -7.716 5.643 1.638 1.00 13.22 H new ATOM 728 N THR A 48 -6.493 7.224 3.467 1.00 55.12 N ATOM 729 CA THR A 48 -5.390 7.755 4.254 1.00 55.21 C ATOM 730 C THR A 48 -4.140 6.896 4.076 1.00 21.23 C ATOM 731 O THR A 48 -4.230 5.741 3.649 1.00 45.11 O ATOM 732 CB THR A 48 -5.757 7.814 5.751 1.00 73.14 C ATOM 733 OG1 THR A 48 -6.159 6.515 6.208 1.00 24.42 O ATOM 734 CG2 THR A 48 -6.880 8.811 5.997 1.00 34.01 C ATOM 0 H THR A 48 -7.218 6.762 4.016 1.00 55.12 H new ATOM 0 HA THR A 48 -5.189 8.765 3.898 1.00 55.21 H new ATOM 0 HB THR A 48 -4.876 8.140 6.304 1.00 73.14 H new ATOM 0 HG1 THR A 48 -7.055 6.311 5.867 1.00 24.42 H new ATOM 0 HG21 THR A 48 -7.120 8.834 7.060 1.00 34.01 H new ATOM 0 HG22 THR A 48 -6.563 9.803 5.675 1.00 34.01 H new ATOM 0 HG23 THR A 48 -7.763 8.511 5.432 1.00 34.01 H new ATOM 742 N LYS A 49 -2.980 7.461 4.399 1.00 72.30 N ATOM 743 CA LYS A 49 -1.717 6.736 4.314 1.00 4.13 C ATOM 744 C LYS A 49 -1.775 5.467 5.158 1.00 1.34 C ATOM 745 O LYS A 49 -1.268 4.419 4.756 1.00 44.33 O ATOM 746 CB LYS A 49 -0.563 7.622 4.785 1.00 71.33 C ATOM 747 CG LYS A 49 0.800 6.963 4.653 1.00 63.13 C ATOM 748 CD LYS A 49 1.897 7.829 5.245 1.00 35.20 C ATOM 749 CE LYS A 49 3.256 7.157 5.135 1.00 22.54 C ATOM 750 NZ LYS A 49 4.324 7.964 5.777 1.00 4.24 N ATOM 0 H LYS A 49 -2.889 8.424 4.724 1.00 72.30 H new ATOM 0 HA LYS A 49 -1.548 6.460 3.273 1.00 4.13 H new ATOM 0 HB2 LYS A 49 -0.568 8.548 4.209 1.00 71.33 H new ATOM 0 HB3 LYS A 49 -0.727 7.894 5.828 1.00 71.33 H new ATOM 0 HG2 LYS A 49 0.788 5.996 5.155 1.00 63.13 H new ATOM 0 HG3 LYS A 49 1.013 6.773 3.601 1.00 63.13 H new ATOM 0 HD2 LYS A 49 1.922 8.789 4.730 1.00 35.20 H new ATOM 0 HD3 LYS A 49 1.675 8.034 6.292 1.00 35.20 H new ATOM 0 HE2 LYS A 49 3.214 6.173 5.602 1.00 22.54 H new ATOM 0 HE3 LYS A 49 3.500 7.001 4.084 1.00 22.54 H new ATOM 0 HZ1 LYS A 49 5.247 7.516 5.608 1.00 4.24 H new ATOM 0 HZ2 LYS A 49 4.325 8.922 5.373 1.00 4.24 H new ATOM 0 HZ3 LYS A 49 4.149 8.020 6.801 1.00 4.24 H new ATOM 764 N THR A 50 -2.413 5.572 6.322 1.00 13.24 N ATOM 765 CA THR A 50 -2.607 4.426 7.198 1.00 2.54 C ATOM 766 C THR A 50 -3.325 3.305 6.453 1.00 54.43 C ATOM 767 O THR A 50 -2.880 2.157 6.458 1.00 0.10 O ATOM 768 CB THR A 50 -3.419 4.818 8.452 1.00 11.33 C ATOM 769 OG1 THR A 50 -2.800 5.940 9.097 1.00 53.23 O ATOM 770 CG2 THR A 50 -3.511 3.653 9.428 1.00 43.45 C ATOM 0 H THR A 50 -2.804 6.444 6.678 1.00 13.24 H new ATOM 0 HA THR A 50 -1.624 4.077 7.515 1.00 2.54 H new ATOM 0 HB THR A 50 -4.428 5.085 8.138 1.00 11.33 H new ATOM 0 HG1 THR A 50 -3.318 6.188 9.891 1.00 53.23 H new ATOM 0 HG21 THR A 50 -4.088 3.955 10.302 1.00 43.45 H new ATOM 0 HG22 THR A 50 -4.003 2.810 8.943 1.00 43.45 H new ATOM 0 HG23 THR A 50 -2.509 3.359 9.739 1.00 43.45 H new ATOM 778 N GLU A 51 -4.419 3.661 5.783 1.00 13.22 N ATOM 779 CA GLU A 51 -5.173 2.708 4.982 1.00 14.43 C ATOM 780 C GLU A 51 -4.293 2.095 3.906 1.00 62.33 C ATOM 781 O GLU A 51 -4.257 0.885 3.752 1.00 44.22 O ATOM 782 CB GLU A 51 -6.372 3.387 4.325 1.00 25.41 C ATOM 783 CG GLU A 51 -7.462 3.797 5.295 1.00 64.34 C ATOM 784 CD GLU A 51 -8.490 4.692 4.640 1.00 63.14 C ATOM 785 OE1 GLU A 51 -9.343 4.182 3.886 1.00 53.31 O ATOM 786 OE2 GLU A 51 -8.444 5.917 4.874 1.00 72.42 O ATOM 0 H GLU A 51 -4.802 4.607 5.781 1.00 13.22 H new ATOM 0 HA GLU A 51 -5.526 1.920 5.648 1.00 14.43 H new ATOM 0 HB2 GLU A 51 -6.026 4.271 3.789 1.00 25.41 H new ATOM 0 HB3 GLU A 51 -6.797 2.711 3.583 1.00 25.41 H new ATOM 0 HG2 GLU A 51 -7.953 2.906 5.687 1.00 64.34 H new ATOM 0 HG3 GLU A 51 -7.017 4.316 6.144 1.00 64.34 H new ATOM 793 N LEU A 52 -3.575 2.942 3.179 1.00 2.23 N ATOM 794 CA LEU A 52 -2.745 2.494 2.066 1.00 42.45 C ATOM 795 C LEU A 52 -1.729 1.443 2.516 1.00 52.33 C ATOM 796 O LEU A 52 -1.646 0.363 1.929 1.00 15.42 O ATOM 797 CB LEU A 52 -2.012 3.678 1.434 1.00 75.11 C ATOM 798 CG LEU A 52 -2.899 4.859 1.024 1.00 31.23 C ATOM 799 CD1 LEU A 52 -2.069 5.933 0.344 1.00 22.11 C ATOM 800 CD2 LEU A 52 -4.026 4.401 0.112 1.00 41.23 C ATOM 0 H LEU A 52 -3.551 3.949 3.341 1.00 2.23 H new ATOM 0 HA LEU A 52 -3.405 2.041 1.326 1.00 42.45 H new ATOM 0 HB2 LEU A 52 -1.262 4.037 2.139 1.00 75.11 H new ATOM 0 HB3 LEU A 52 -1.478 3.324 0.552 1.00 75.11 H new ATOM 0 HG LEU A 52 -3.343 5.280 1.926 1.00 31.23 H new ATOM 0 HD11 LEU A 52 -2.713 6.765 0.059 1.00 22.11 H new ATOM 0 HD12 LEU A 52 -1.300 6.288 1.031 1.00 22.11 H new ATOM 0 HD13 LEU A 52 -1.596 5.518 -0.546 1.00 22.11 H new ATOM 0 HD21 LEU A 52 -4.641 5.257 -0.165 1.00 41.23 H new ATOM 0 HD22 LEU A 52 -3.606 3.950 -0.787 1.00 41.23 H new ATOM 0 HD23 LEU A 52 -4.640 3.667 0.633 1.00 41.23 H new ATOM 812 N ILE A 53 -0.980 1.760 3.567 1.00 0.10 N ATOM 813 CA ILE A 53 0.047 0.859 4.080 1.00 14.52 C ATOM 814 C ILE A 53 -0.569 -0.447 4.575 1.00 22.22 C ATOM 815 O ILE A 53 -0.148 -1.537 4.182 1.00 74.14 O ATOM 816 CB ILE A 53 0.846 1.508 5.233 1.00 55.14 C ATOM 817 CG1 ILE A 53 1.503 2.810 4.768 1.00 54.34 C ATOM 818 CG2 ILE A 53 1.899 0.543 5.764 1.00 15.34 C ATOM 819 CD1 ILE A 53 2.229 3.551 5.872 1.00 21.34 C ATOM 0 H ILE A 53 -1.065 2.636 4.082 1.00 0.10 H new ATOM 0 HA ILE A 53 0.726 0.650 3.253 1.00 14.52 H new ATOM 0 HB ILE A 53 0.152 1.741 6.040 1.00 55.14 H new ATOM 0 HG12 ILE A 53 2.208 2.586 3.968 1.00 54.34 H new ATOM 0 HG13 ILE A 53 0.739 3.462 4.346 1.00 54.34 H new ATOM 0 HG21 ILE A 53 2.451 1.017 6.575 1.00 15.34 H new ATOM 0 HG22 ILE A 53 1.412 -0.359 6.135 1.00 15.34 H new ATOM 0 HG23 ILE A 53 2.588 0.279 4.962 1.00 15.34 H new ATOM 0 HD11 ILE A 53 2.670 4.463 5.469 1.00 21.34 H new ATOM 0 HD12 ILE A 53 1.524 3.807 6.663 1.00 21.34 H new ATOM 0 HD13 ILE A 53 3.017 2.917 6.279 1.00 21.34 H new ATOM 831 N GLU A 54 -1.584 -0.330 5.421 1.00 52.31 N ATOM 832 CA GLU A 54 -2.220 -1.497 6.023 1.00 61.04 C ATOM 833 C GLU A 54 -2.948 -2.342 4.981 1.00 42.22 C ATOM 834 O GLU A 54 -3.011 -3.565 5.099 1.00 12.33 O ATOM 835 CB GLU A 54 -3.188 -1.062 7.120 1.00 24.21 C ATOM 836 CG GLU A 54 -2.492 -0.448 8.324 1.00 40.31 C ATOM 837 CD GLU A 54 -1.522 -1.408 8.979 1.00 54.02 C ATOM 838 OE1 GLU A 54 -1.985 -2.406 9.573 1.00 74.50 O ATOM 839 OE2 GLU A 54 -0.295 -1.181 8.888 1.00 13.15 O ATOM 0 H GLU A 54 -1.986 0.563 5.707 1.00 52.31 H new ATOM 0 HA GLU A 54 -1.435 -2.114 6.461 1.00 61.04 H new ATOM 0 HB2 GLU A 54 -3.893 -0.339 6.708 1.00 24.21 H new ATOM 0 HB3 GLU A 54 -3.770 -1.925 7.445 1.00 24.21 H new ATOM 0 HG2 GLU A 54 -1.957 0.449 8.013 1.00 40.31 H new ATOM 0 HG3 GLU A 54 -3.240 -0.137 9.053 1.00 40.31 H new ATOM 846 N ARG A 55 -3.490 -1.684 3.966 1.00 23.04 N ATOM 847 CA ARG A 55 -4.184 -2.368 2.882 1.00 20.22 C ATOM 848 C ARG A 55 -3.198 -3.188 2.063 1.00 3.12 C ATOM 849 O ARG A 55 -3.499 -4.310 1.655 1.00 63.25 O ATOM 850 CB ARG A 55 -4.897 -1.344 1.997 1.00 14.21 C ATOM 851 CG ARG A 55 -5.811 -1.941 0.941 1.00 12.10 C ATOM 852 CD ARG A 55 -6.661 -0.858 0.293 1.00 35.03 C ATOM 853 NE ARG A 55 -7.539 -0.197 1.264 1.00 1.12 N ATOM 854 CZ ARG A 55 -7.802 1.113 1.280 1.00 2.20 C ATOM 855 NH1 ARG A 55 -7.274 1.921 0.363 1.00 64.14 N ATOM 856 NH2 ARG A 55 -8.599 1.615 2.219 1.00 21.15 N ATOM 0 H ARG A 55 -3.462 -0.669 3.870 1.00 23.04 H new ATOM 0 HA ARG A 55 -4.927 -3.045 3.303 1.00 20.22 H new ATOM 0 HB2 ARG A 55 -5.484 -0.681 2.633 1.00 14.21 H new ATOM 0 HB3 ARG A 55 -4.147 -0.728 1.502 1.00 14.21 H new ATOM 0 HG2 ARG A 55 -5.216 -2.447 0.181 1.00 12.10 H new ATOM 0 HG3 ARG A 55 -6.456 -2.694 1.394 1.00 12.10 H new ATOM 0 HD2 ARG A 55 -6.011 -0.117 -0.172 1.00 35.03 H new ATOM 0 HD3 ARG A 55 -7.264 -1.297 -0.502 1.00 35.03 H new ATOM 0 HE ARG A 55 -7.980 -0.778 1.977 1.00 1.12 H new ATOM 0 HH11 ARG A 55 -6.663 1.541 -0.360 1.00 64.14 H new ATOM 0 HH12 ARG A 55 -7.481 2.920 0.383 1.00 64.14 H new ATOM 0 HH21 ARG A 55 -9.007 1.001 2.924 1.00 21.15 H new ATOM 0 HH22 ARG A 55 -8.802 2.614 2.235 1.00 21.15 H new ATOM 870 N LEU A 56 -2.016 -2.619 1.834 1.00 32.25 N ATOM 871 CA LEU A 56 -0.933 -3.335 1.171 1.00 25.24 C ATOM 872 C LEU A 56 -0.481 -4.518 2.015 1.00 21.34 C ATOM 873 O LEU A 56 -0.318 -5.628 1.505 1.00 44.11 O ATOM 874 CB LEU A 56 0.253 -2.405 0.910 1.00 12.13 C ATOM 875 CG LEU A 56 0.058 -1.408 -0.229 1.00 51.42 C ATOM 876 CD1 LEU A 56 1.202 -0.408 -0.261 1.00 50.04 C ATOM 877 CD2 LEU A 56 -0.041 -2.142 -1.559 1.00 22.05 C ATOM 0 H LEU A 56 -1.786 -1.661 2.099 1.00 32.25 H new ATOM 0 HA LEU A 56 -1.308 -3.702 0.216 1.00 25.24 H new ATOM 0 HB2 LEU A 56 0.468 -1.851 1.824 1.00 12.13 H new ATOM 0 HB3 LEU A 56 1.131 -3.014 0.693 1.00 12.13 H new ATOM 0 HG LEU A 56 -0.871 -0.864 -0.060 1.00 51.42 H new ATOM 0 HD11 LEU A 56 1.047 0.296 -1.079 1.00 50.04 H new ATOM 0 HD12 LEU A 56 1.237 0.135 0.683 1.00 50.04 H new ATOM 0 HD13 LEU A 56 2.143 -0.937 -0.410 1.00 50.04 H new ATOM 0 HD21 LEU A 56 -0.180 -1.420 -2.364 1.00 22.05 H new ATOM 0 HD22 LEU A 56 0.875 -2.706 -1.732 1.00 22.05 H new ATOM 0 HD23 LEU A 56 -0.889 -2.826 -1.535 1.00 22.05 H new ATOM 889 N ARG A 57 -0.285 -4.269 3.310 1.00 22.34 N ATOM 890 CA ARG A 57 0.113 -5.317 4.243 1.00 21.10 C ATOM 891 C ARG A 57 -0.875 -6.471 4.202 1.00 3.14 C ATOM 892 O ARG A 57 -0.492 -7.602 3.942 1.00 71.10 O ATOM 893 CB ARG A 57 0.206 -4.776 5.673 1.00 62.31 C ATOM 894 CG ARG A 57 1.343 -3.792 5.893 1.00 15.21 C ATOM 895 CD ARG A 57 1.393 -3.320 7.338 1.00 12.01 C ATOM 896 NE ARG A 57 1.640 -4.422 8.273 1.00 71.32 N ATOM 897 CZ ARG A 57 1.478 -4.331 9.595 1.00 53.43 C ATOM 898 NH1 ARG A 57 0.981 -3.225 10.139 1.00 52.24 N ATOM 899 NH2 ARG A 57 1.779 -5.364 10.376 1.00 31.01 N ATOM 0 H ARG A 57 -0.396 -3.348 3.735 1.00 22.34 H new ATOM 0 HA ARG A 57 1.097 -5.673 3.938 1.00 21.10 H new ATOM 0 HB2 ARG A 57 -0.735 -4.289 5.927 1.00 62.31 H new ATOM 0 HB3 ARG A 57 0.327 -5.614 6.360 1.00 62.31 H new ATOM 0 HG2 ARG A 57 2.290 -4.262 5.629 1.00 15.21 H new ATOM 0 HG3 ARG A 57 1.218 -2.934 5.232 1.00 15.21 H new ATOM 0 HD2 ARG A 57 2.177 -2.571 7.447 1.00 12.01 H new ATOM 0 HD3 ARG A 57 0.451 -2.834 7.592 1.00 12.01 H new ATOM 0 HE ARG A 57 1.955 -5.313 7.890 1.00 71.32 H new ATOM 0 HH11 ARG A 57 0.720 -2.438 9.546 1.00 52.24 H new ATOM 0 HH12 ARG A 57 0.860 -3.164 11.150 1.00 52.24 H new ATOM 0 HH21 ARG A 57 2.134 -6.227 9.965 1.00 31.01 H new ATOM 0 HH22 ARG A 57 1.655 -5.293 11.386 1.00 31.01 H new ATOM 913 N ALA A 58 -2.151 -6.164 4.428 1.00 23.43 N ATOM 914 CA ALA A 58 -3.199 -7.183 4.465 1.00 53.51 C ATOM 915 C ALA A 58 -3.293 -7.943 3.145 1.00 63.22 C ATOM 916 O ALA A 58 -3.557 -9.143 3.128 1.00 53.35 O ATOM 917 CB ALA A 58 -4.542 -6.549 4.804 1.00 51.44 C ATOM 0 H ALA A 58 -2.485 -5.214 4.589 1.00 23.43 H new ATOM 0 HA ALA A 58 -2.935 -7.900 5.243 1.00 53.51 H new ATOM 0 HB1 ALA A 58 -5.312 -7.320 4.828 1.00 51.44 H new ATOM 0 HB2 ALA A 58 -4.481 -6.067 5.780 1.00 51.44 H new ATOM 0 HB3 ALA A 58 -4.795 -5.806 4.047 1.00 51.44 H new ATOM 923 N TYR A 59 -3.068 -7.243 2.043 1.00 54.20 N ATOM 924 CA TYR A 59 -3.136 -7.857 0.726 1.00 35.24 C ATOM 925 C TYR A 59 -1.996 -8.854 0.530 1.00 43.42 C ATOM 926 O TYR A 59 -2.211 -9.968 0.060 1.00 54.22 O ATOM 927 CB TYR A 59 -3.082 -6.785 -0.365 1.00 41.54 C ATOM 928 CG TYR A 59 -3.180 -7.332 -1.774 1.00 23.05 C ATOM 929 CD1 TYR A 59 -4.411 -7.662 -2.326 1.00 12.32 C ATOM 930 CD2 TYR A 59 -2.041 -7.521 -2.550 1.00 71.23 C ATOM 931 CE1 TYR A 59 -4.506 -8.163 -3.611 1.00 4.31 C ATOM 932 CE2 TYR A 59 -2.127 -8.020 -3.836 1.00 15.42 C ATOM 933 CZ TYR A 59 -3.361 -8.343 -4.361 1.00 45.50 C ATOM 934 OH TYR A 59 -3.451 -8.841 -5.644 1.00 23.25 O ATOM 0 H TYR A 59 -2.837 -6.250 2.035 1.00 54.20 H new ATOM 0 HA TYR A 59 -4.082 -8.393 0.653 1.00 35.24 H new ATOM 0 HB2 TYR A 59 -3.895 -6.077 -0.204 1.00 41.54 H new ATOM 0 HB3 TYR A 59 -2.150 -6.228 -0.267 1.00 41.54 H new ATOM 0 HD1 TYR A 59 -5.309 -7.525 -1.742 1.00 12.32 H new ATOM 0 HD2 TYR A 59 -1.073 -7.274 -2.140 1.00 71.23 H new ATOM 0 HE1 TYR A 59 -5.471 -8.412 -4.026 1.00 4.31 H new ATOM 0 HE2 TYR A 59 -1.233 -8.156 -4.427 1.00 15.42 H new ATOM 0 HH TYR A 59 -2.554 -8.905 -6.034 1.00 23.25 H new ATOM 944 N GLN A 60 -0.787 -8.447 0.893 1.00 62.20 N ATOM 945 CA GLN A 60 0.388 -9.285 0.690 1.00 53.20 C ATOM 946 C GLN A 60 0.487 -10.353 1.777 1.00 44.43 C ATOM 947 O GLN A 60 1.000 -11.448 1.540 1.00 11.12 O ATOM 948 CB GLN A 60 1.650 -8.418 0.646 1.00 74.33 C ATOM 949 CG GLN A 60 2.939 -9.198 0.427 1.00 0.44 C ATOM 950 CD GLN A 60 3.649 -9.539 1.723 1.00 15.45 C ATOM 951 OE1 GLN A 60 3.587 -8.785 2.696 1.00 33.42 O ATOM 952 NE2 GLN A 60 4.316 -10.681 1.749 1.00 44.31 N ATOM 0 H GLN A 60 -0.594 -7.545 1.328 1.00 62.20 H new ATOM 0 HA GLN A 60 0.292 -9.799 -0.267 1.00 53.20 H new ATOM 0 HB2 GLN A 60 1.544 -7.683 -0.152 1.00 74.33 H new ATOM 0 HB3 GLN A 60 1.729 -7.864 1.581 1.00 74.33 H new ATOM 0 HG2 GLN A 60 2.714 -10.119 -0.111 1.00 0.44 H new ATOM 0 HG3 GLN A 60 3.608 -8.614 -0.205 1.00 0.44 H new ATOM 0 HE21 GLN A 60 4.342 -11.276 0.921 1.00 44.31 H new ATOM 0 HE22 GLN A 60 4.805 -10.967 2.597 1.00 44.31 H new ATOM 961 N ASP A 61 -0.028 -10.035 2.956 1.00 71.43 N ATOM 962 CA ASP A 61 -0.003 -10.955 4.089 1.00 53.21 C ATOM 963 C ASP A 61 -0.771 -12.234 3.775 1.00 32.22 C ATOM 964 O ASP A 61 -0.270 -13.339 3.992 1.00 74.41 O ATOM 965 CB ASP A 61 -0.602 -10.279 5.324 1.00 51.03 C ATOM 966 CG ASP A 61 -0.613 -11.171 6.549 1.00 22.33 C ATOM 967 OD1 ASP A 61 0.409 -11.215 7.266 1.00 62.50 O ATOM 968 OD2 ASP A 61 -1.650 -11.809 6.813 1.00 40.11 O ATOM 0 H ASP A 61 -0.473 -9.139 3.156 1.00 71.43 H new ATOM 0 HA ASP A 61 1.035 -11.220 4.288 1.00 53.21 H new ATOM 0 HB2 ASP A 61 -0.035 -9.375 5.546 1.00 51.03 H new ATOM 0 HB3 ASP A 61 -1.622 -9.968 5.100 1.00 51.03 H new ATOM 973 N GLN A 62 -1.965 -12.076 3.217 1.00 30.21 N ATOM 974 CA GLN A 62 -2.843 -13.211 2.938 1.00 33.31 C ATOM 975 C GLN A 62 -2.357 -14.032 1.742 1.00 34.43 C ATOM 976 O GLN A 62 -2.927 -15.077 1.427 1.00 72.34 O ATOM 977 CB GLN A 62 -4.274 -12.726 2.694 1.00 42.45 C ATOM 978 CG GLN A 62 -4.414 -11.816 1.486 1.00 72.45 C ATOM 979 CD GLN A 62 -5.801 -11.219 1.360 1.00 22.13 C ATOM 980 OE1 GLN A 62 -6.685 -11.786 0.715 1.00 23.22 O ATOM 981 NE2 GLN A 62 -6.002 -10.069 1.979 1.00 52.41 N ATOM 0 H GLN A 62 -2.350 -11.171 2.947 1.00 30.21 H new ATOM 0 HA GLN A 62 -2.824 -13.860 3.813 1.00 33.31 H new ATOM 0 HB2 GLN A 62 -4.924 -13.591 2.563 1.00 42.45 H new ATOM 0 HB3 GLN A 62 -4.624 -12.196 3.580 1.00 42.45 H new ATOM 0 HG2 GLN A 62 -3.682 -11.012 1.556 1.00 72.45 H new ATOM 0 HG3 GLN A 62 -4.183 -12.380 0.583 1.00 72.45 H new ATOM 0 HE21 GLN A 62 -5.243 -9.632 2.503 1.00 52.41 H new ATOM 0 HE22 GLN A 62 -6.916 -9.618 1.933 1.00 52.41 H new