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= 1.18 K(o=1.2,f=-0.0068) USER MOD Single : A 29 MET CE :methyl 160:sc= -0.303 (180deg=-1.22) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.11) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.338 K(o=-0.34,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -40:sc= 0.651 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -83:sc= 1.22 USER MOD Single : A 49 LYS NZ :NH3+ -160:sc= 2.28 (180deg=1.09) 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= -0.696 K(o=-0.7,f=-2!) USER MOD Single : A 62 GLN : amide:sc=-0.000859 K(o=-0.00086,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.346 -6.932 0.879 1.00 20.31 N ATOM 314 CA LEU A 22 6.417 -5.509 1.173 1.00 54.35 C ATOM 315 C LEU A 22 7.664 -5.176 1.978 1.00 43.42 C ATOM 316 O LEU A 22 8.089 -5.957 2.833 1.00 41.33 O ATOM 317 CB LEU A 22 5.185 -5.067 1.958 1.00 15.11 C ATOM 318 CG LEU A 22 3.849 -5.269 1.247 1.00 53.22 C ATOM 319 CD1 LEU A 22 2.709 -4.911 2.178 1.00 33.45 C ATOM 320 CD2 LEU A 22 3.781 -4.431 -0.023 1.00 75.02 C ATOM 0 HA LEU A 22 6.458 -4.978 0.222 1.00 54.35 H new ATOM 0 HB2 LEU A 22 5.161 -5.612 2.902 1.00 15.11 H new ATOM 0 HB3 LEU A 22 5.291 -4.010 2.203 1.00 15.11 H new ATOM 0 HG LEU A 22 3.760 -6.318 0.966 1.00 53.22 H new ATOM 0 HD11 LEU A 22 1.759 -5.058 1.664 1.00 33.45 H new ATOM 0 HD12 LEU A 22 2.746 -5.549 3.061 1.00 33.45 H new ATOM 0 HD13 LEU A 22 2.800 -3.868 2.481 1.00 33.45 H new ATOM 0 HD21 LEU A 22 2.821 -4.591 -0.513 1.00 75.02 H new ATOM 0 HD22 LEU A 22 3.888 -3.376 0.231 1.00 75.02 H new ATOM 0 HD23 LEU A 22 4.586 -4.726 -0.697 1.00 75.02 H new ATOM 332 N PRO A 23 8.278 -4.022 1.700 1.00 61.20 N ATOM 333 CA PRO A 23 9.379 -3.506 2.503 1.00 10.10 C ATOM 334 C PRO A 23 8.877 -2.915 3.818 1.00 30.44 C ATOM 335 O PRO A 23 7.752 -2.423 3.896 1.00 64.35 O ATOM 336 CB PRO A 23 9.986 -2.418 1.617 1.00 25.22 C ATOM 337 CG PRO A 23 8.859 -1.949 0.762 1.00 50.32 C ATOM 338 CD PRO A 23 7.952 -3.134 0.564 1.00 60.02 C ATOM 0 HA PRO A 23 10.094 -4.280 2.783 1.00 10.10 H new ATOM 0 HB2 PRO A 23 10.394 -1.603 2.215 1.00 25.22 H new ATOM 0 HB3 PRO A 23 10.804 -2.811 1.013 1.00 25.22 H new ATOM 0 HG2 PRO A 23 8.325 -1.127 1.240 1.00 50.32 H new ATOM 0 HG3 PRO A 23 9.226 -1.577 -0.195 1.00 50.32 H new ATOM 0 HD2 PRO A 23 6.902 -2.840 0.574 1.00 60.02 H new ATOM 0 HD3 PRO A 23 8.137 -3.624 -0.392 1.00 60.02 H new ATOM 346 N ALA A 24 9.712 -2.955 4.843 1.00 70.33 N ATOM 347 CA ALA A 24 9.335 -2.449 6.158 1.00 61.44 C ATOM 348 C ALA A 24 9.518 -0.932 6.239 1.00 63.10 C ATOM 349 O ALA A 24 9.577 -0.356 7.325 1.00 2.42 O ATOM 350 CB ALA A 24 10.147 -3.148 7.239 1.00 11.34 C ATOM 0 H ALA A 24 10.658 -3.333 4.792 1.00 70.33 H new ATOM 0 HA ALA A 24 8.278 -2.664 6.318 1.00 61.44 H new ATOM 0 HB1 ALA A 24 9.858 -2.763 8.217 1.00 11.34 H new ATOM 0 HB2 ALA A 24 9.957 -4.221 7.200 1.00 11.34 H new ATOM 0 HB3 ALA A 24 11.208 -2.961 7.075 1.00 11.34 H new ATOM 356 N ASN A 25 9.594 -0.288 5.081 1.00 23.22 N ATOM 357 CA ASN A 25 9.744 1.160 5.015 1.00 34.20 C ATOM 358 C ASN A 25 8.611 1.773 4.203 1.00 72.24 C ATOM 359 O ASN A 25 8.795 2.784 3.526 1.00 51.53 O ATOM 360 CB ASN A 25 11.094 1.545 4.401 1.00 42.14 C ATOM 361 CG ASN A 25 12.265 1.189 5.297 1.00 0.23 C ATOM 362 OD1 ASN A 25 12.849 0.113 5.178 1.00 25.42 O ATOM 363 ND2 ASN A 25 12.609 2.085 6.208 1.00 50.41 N ATOM 0 H ASN A 25 9.554 -0.748 4.171 1.00 23.22 H new ATOM 0 HA ASN A 25 9.705 1.549 6.032 1.00 34.20 H new ATOM 0 HB2 ASN A 25 11.209 1.041 3.441 1.00 42.14 H new ATOM 0 HB3 ASN A 25 11.106 2.617 4.202 1.00 42.14 H new ATOM 0 HD21 ASN A 25 13.384 1.895 6.843 1.00 50.41 H new ATOM 0 HD22 ASN A 25 12.099 2.966 6.275 1.00 50.41 H new ATOM 370 N LEU A 26 7.432 1.165 4.293 1.00 3.33 N ATOM 371 CA LEU A 26 6.258 1.644 3.566 1.00 53.10 C ATOM 372 C LEU A 26 5.881 3.058 3.994 1.00 23.24 C ATOM 373 O LEU A 26 5.334 3.829 3.207 1.00 60.05 O ATOM 374 CB LEU A 26 5.070 0.705 3.783 1.00 21.31 C ATOM 375 CG LEU A 26 5.213 -0.685 3.161 1.00 14.32 C ATOM 376 CD1 LEU A 26 4.013 -1.550 3.509 1.00 51.32 C ATOM 377 CD2 LEU A 26 5.369 -0.584 1.651 1.00 53.10 C ATOM 0 H LEU A 26 7.263 0.337 4.864 1.00 3.33 H new ATOM 0 HA LEU A 26 6.512 1.660 2.506 1.00 53.10 H new ATOM 0 HB2 LEU A 26 4.910 0.590 4.855 1.00 21.31 H new ATOM 0 HB3 LEU A 26 4.176 1.177 3.376 1.00 21.31 H new ATOM 0 HG LEU A 26 6.109 -1.151 3.571 1.00 14.32 H new ATOM 0 HD11 LEU A 26 4.132 -2.535 3.058 1.00 51.32 H new ATOM 0 HD12 LEU A 26 3.940 -1.653 4.592 1.00 51.32 H new ATOM 0 HD13 LEU A 26 3.105 -1.083 3.127 1.00 51.32 H new ATOM 0 HD21 LEU A 26 5.469 -1.584 1.228 1.00 53.10 H new ATOM 0 HD22 LEU A 26 4.491 -0.097 1.226 1.00 53.10 H new ATOM 0 HD23 LEU A 26 6.258 0.001 1.415 1.00 53.10 H new ATOM 389 N ASP A 27 6.188 3.406 5.238 1.00 53.25 N ATOM 390 CA ASP A 27 5.868 4.734 5.746 1.00 53.42 C ATOM 391 C ASP A 27 6.926 5.740 5.306 1.00 34.41 C ATOM 392 O ASP A 27 6.658 6.938 5.203 1.00 52.02 O ATOM 393 CB ASP A 27 5.735 4.725 7.269 1.00 65.40 C ATOM 394 CG ASP A 27 5.277 6.061 7.817 1.00 44.05 C ATOM 395 OD1 ASP A 27 4.131 6.467 7.525 1.00 24.40 O ATOM 396 OD2 ASP A 27 6.063 6.720 8.531 1.00 32.42 O ATOM 0 H ASP A 27 6.654 2.794 5.908 1.00 53.25 H new ATOM 0 HA ASP A 27 4.907 5.033 5.328 1.00 53.42 H new ATOM 0 HB2 ASP A 27 5.026 3.952 7.564 1.00 65.40 H new ATOM 0 HB3 ASP A 27 6.695 4.463 7.713 1.00 65.40 H new ATOM 401 N ASP A 28 8.128 5.245 5.031 1.00 44.35 N ATOM 402 CA ASP A 28 9.186 6.077 4.462 1.00 24.32 C ATOM 403 C ASP A 28 8.830 6.442 3.032 1.00 52.12 C ATOM 404 O ASP A 28 9.238 7.484 2.518 1.00 12.34 O ATOM 405 CB ASP A 28 10.534 5.351 4.478 1.00 4.31 C ATOM 406 CG ASP A 28 11.133 5.231 5.861 1.00 10.44 C ATOM 407 OD1 ASP A 28 11.891 6.137 6.266 1.00 63.34 O ATOM 408 OD2 ASP A 28 10.865 4.220 6.542 1.00 75.34 O ATOM 0 H ASP A 28 8.395 4.274 5.192 1.00 44.35 H new ATOM 0 HA ASP A 28 9.274 6.978 5.070 1.00 24.32 H new ATOM 0 HB2 ASP A 28 10.407 4.354 4.057 1.00 4.31 H new ATOM 0 HB3 ASP A 28 11.233 5.883 3.832 1.00 4.31 H new ATOM 413 N MET A 29 8.065 5.569 2.395 1.00 44.52 N ATOM 414 CA MET A 29 7.603 5.796 1.036 1.00 73.21 C ATOM 415 C MET A 29 6.507 6.856 1.021 1.00 34.01 C ATOM 416 O MET A 29 5.836 7.085 2.029 1.00 4.33 O ATOM 417 CB MET A 29 7.089 4.490 0.425 1.00 32.14 C ATOM 418 CG MET A 29 8.160 3.417 0.298 1.00 44.10 C ATOM 419 SD MET A 29 7.504 1.824 -0.234 1.00 72.23 S ATOM 420 CE MET A 29 6.831 2.243 -1.840 1.00 22.51 C ATOM 0 H MET A 29 7.749 4.689 2.803 1.00 44.52 H new ATOM 0 HA MET A 29 8.441 6.153 0.437 1.00 73.21 H new ATOM 0 HB2 MET A 29 6.273 4.107 1.039 1.00 32.14 H new ATOM 0 HB3 MET A 29 6.675 4.698 -0.562 1.00 32.14 H new ATOM 0 HG2 MET A 29 8.916 3.748 -0.414 1.00 44.10 H new ATOM 0 HG3 MET A 29 8.660 3.295 1.259 1.00 44.10 H new ATOM 0 HE1 MET A 29 6.717 1.336 -2.434 1.00 22.51 H new ATOM 0 HE2 MET A 29 5.859 2.719 -1.714 1.00 22.51 H new ATOM 0 HE3 MET A 29 7.507 2.929 -2.350 1.00 22.51 H new ATOM 430 N LYS A 30 6.344 7.512 -0.115 1.00 11.44 N ATOM 431 CA LYS A 30 5.348 8.567 -0.262 1.00 22.02 C ATOM 432 C LYS A 30 3.953 7.984 -0.459 1.00 63.03 C ATOM 433 O LYS A 30 3.798 6.785 -0.695 1.00 72.44 O ATOM 434 CB LYS A 30 5.705 9.463 -1.448 1.00 55.24 C ATOM 435 CG LYS A 30 6.927 10.327 -1.213 1.00 54.35 C ATOM 436 CD LYS A 30 7.355 11.045 -2.484 1.00 3.41 C ATOM 437 CE LYS A 30 8.416 12.095 -2.205 1.00 41.20 C ATOM 438 NZ LYS A 30 9.578 11.541 -1.458 1.00 64.21 N ATOM 0 H LYS A 30 6.892 7.333 -0.957 1.00 11.44 H new ATOM 0 HA LYS A 30 5.346 9.159 0.653 1.00 22.02 H new ATOM 0 HB2 LYS A 30 5.876 8.839 -2.325 1.00 55.24 H new ATOM 0 HB3 LYS A 30 4.855 10.106 -1.675 1.00 55.24 H new ATOM 0 HG2 LYS A 30 6.712 11.059 -0.435 1.00 54.35 H new ATOM 0 HG3 LYS A 30 7.747 9.708 -0.850 1.00 54.35 H new ATOM 0 HD2 LYS A 30 7.741 10.319 -3.200 1.00 3.41 H new ATOM 0 HD3 LYS A 30 6.488 11.517 -2.945 1.00 3.41 H new ATOM 0 HE2 LYS A 30 8.762 12.518 -3.148 1.00 41.20 H new ATOM 0 HE3 LYS A 30 7.975 12.911 -1.632 1.00 41.20 H new ATOM 0 HZ1 LYS A 30 10.339 12.250 -1.424 1.00 64.21 H new ATOM 0 HZ2 LYS A 30 9.285 11.300 -0.489 1.00 64.21 H new ATOM 0 HZ3 LYS A 30 9.923 10.685 -1.938 1.00 64.21 H new ATOM 452 N VAL A 31 2.946 8.843 -0.373 1.00 21.20 N ATOM 453 CA VAL A 31 1.564 8.434 -0.583 1.00 42.42 C ATOM 454 C VAL A 31 1.360 7.972 -2.023 1.00 72.32 C ATOM 455 O VAL A 31 0.724 6.947 -2.275 1.00 62.12 O ATOM 456 CB VAL A 31 0.585 9.584 -0.259 1.00 5.32 C ATOM 457 CG1 VAL A 31 -0.856 9.161 -0.505 1.00 62.30 C ATOM 458 CG2 VAL A 31 0.762 10.044 1.181 1.00 52.54 C ATOM 0 H VAL A 31 3.062 9.833 -0.158 1.00 21.20 H new ATOM 0 HA VAL A 31 1.356 7.605 0.094 1.00 42.42 H new ATOM 0 HB VAL A 31 0.813 10.417 -0.924 1.00 5.32 H new ATOM 0 HG11 VAL A 31 -1.524 9.990 -0.269 1.00 62.30 H new ATOM 0 HG12 VAL A 31 -0.980 8.882 -1.551 1.00 62.30 H new ATOM 0 HG13 VAL A 31 -1.098 8.308 0.129 1.00 62.30 H new ATOM 0 HG21 VAL A 31 0.065 10.855 1.392 1.00 52.54 H new ATOM 0 HG22 VAL A 31 0.565 9.211 1.856 1.00 52.54 H new ATOM 0 HG23 VAL A 31 1.783 10.396 1.327 1.00 52.54 H new ATOM 468 N ALA A 32 1.927 8.725 -2.963 1.00 1.32 N ATOM 469 CA ALA A 32 1.857 8.369 -4.376 1.00 43.23 C ATOM 470 C ALA A 32 2.536 7.029 -4.625 1.00 73.15 C ATOM 471 O ALA A 32 2.066 6.225 -5.425 1.00 74.40 O ATOM 472 CB ALA A 32 2.491 9.452 -5.233 1.00 11.55 C ATOM 0 H ALA A 32 2.440 9.585 -2.770 1.00 1.32 H new ATOM 0 HA ALA A 32 0.807 8.281 -4.654 1.00 43.23 H new ATOM 0 HB1 ALA A 32 2.429 9.168 -6.283 1.00 11.55 H new ATOM 0 HB2 ALA A 32 1.963 10.393 -5.080 1.00 11.55 H new ATOM 0 HB3 ALA A 32 3.537 9.573 -4.951 1.00 11.55 H new ATOM 478 N GLU A 33 3.643 6.801 -3.920 1.00 10.23 N ATOM 479 CA GLU A 33 4.367 5.534 -3.991 1.00 21.51 C ATOM 480 C GLU A 33 3.453 4.370 -3.634 1.00 63.52 C ATOM 481 O GLU A 33 3.372 3.382 -4.363 1.00 21.22 O ATOM 482 CB GLU A 33 5.555 5.558 -3.030 1.00 22.12 C ATOM 483 CG GLU A 33 6.619 6.573 -3.399 1.00 3.21 C ATOM 484 CD GLU A 33 7.436 6.150 -4.597 1.00 44.11 C ATOM 485 OE1 GLU A 33 6.991 6.383 -5.737 1.00 40.12 O ATOM 486 OE2 GLU A 33 8.530 5.581 -4.397 1.00 44.04 O ATOM 0 H GLU A 33 4.060 7.484 -3.288 1.00 10.23 H new ATOM 0 HA GLU A 33 4.724 5.401 -5.012 1.00 21.51 H new ATOM 0 HB2 GLU A 33 5.193 5.774 -2.025 1.00 22.12 H new ATOM 0 HB3 GLU A 33 6.007 4.566 -3.000 1.00 22.12 H new ATOM 0 HG2 GLU A 33 6.144 7.532 -3.608 1.00 3.21 H new ATOM 0 HG3 GLU A 33 7.282 6.725 -2.547 1.00 3.21 H new ATOM 493 N LEU A 34 2.764 4.504 -2.507 1.00 42.44 N ATOM 494 CA LEU A 34 1.837 3.480 -2.041 1.00 44.12 C ATOM 495 C LEU A 34 0.720 3.267 -3.055 1.00 71.23 C ATOM 496 O LEU A 34 0.360 2.133 -3.363 1.00 32.21 O ATOM 497 CB LEU A 34 1.246 3.877 -0.685 1.00 4.33 C ATOM 498 CG LEU A 34 2.265 4.089 0.437 1.00 35.33 C ATOM 499 CD1 LEU A 34 1.566 4.549 1.706 1.00 63.40 C ATOM 500 CD2 LEU A 34 3.058 2.813 0.692 1.00 54.40 C ATOM 0 H LEU A 34 2.831 5.318 -1.895 1.00 42.44 H new ATOM 0 HA LEU A 34 2.386 2.545 -1.927 1.00 44.12 H new ATOM 0 HB2 LEU A 34 0.674 4.796 -0.812 1.00 4.33 H new ATOM 0 HB3 LEU A 34 0.543 3.104 -0.374 1.00 4.33 H new ATOM 0 HG LEU A 34 2.964 4.866 0.126 1.00 35.33 H new ATOM 0 HD11 LEU A 34 2.304 4.696 2.495 1.00 63.40 H new ATOM 0 HD12 LEU A 34 1.047 5.488 1.515 1.00 63.40 H new ATOM 0 HD13 LEU A 34 0.845 3.793 2.019 1.00 63.40 H new ATOM 0 HD21 LEU A 34 3.777 2.985 1.493 1.00 54.40 H new ATOM 0 HD22 LEU A 34 2.377 2.013 0.982 1.00 54.40 H new ATOM 0 HD23 LEU A 34 3.589 2.527 -0.216 1.00 54.40 H new ATOM 512 N LYS A 35 0.185 4.368 -3.577 1.00 54.23 N ATOM 513 CA LYS A 35 -0.890 4.305 -4.558 1.00 72.02 C ATOM 514 C LYS A 35 -0.450 3.576 -5.822 1.00 71.43 C ATOM 515 O LYS A 35 -1.210 2.788 -6.382 1.00 51.51 O ATOM 516 CB LYS A 35 -1.394 5.705 -4.909 1.00 62.21 C ATOM 517 CG LYS A 35 -2.213 6.353 -3.806 1.00 21.35 C ATOM 518 CD LYS A 35 -2.856 7.643 -4.285 1.00 3.50 C ATOM 519 CE LYS A 35 -3.793 8.223 -3.240 1.00 53.04 C ATOM 520 NZ LYS A 35 -4.505 9.426 -3.747 1.00 32.43 N ATOM 0 H LYS A 35 0.480 5.314 -3.335 1.00 54.23 H new ATOM 0 HA LYS A 35 -1.707 3.742 -4.106 1.00 72.02 H new ATOM 0 HB2 LYS A 35 -0.540 6.342 -5.138 1.00 62.21 H new ATOM 0 HB3 LYS A 35 -2.000 5.647 -5.813 1.00 62.21 H new ATOM 0 HG2 LYS A 35 -2.986 5.662 -3.469 1.00 21.35 H new ATOM 0 HG3 LYS A 35 -1.573 6.559 -2.948 1.00 21.35 H new ATOM 0 HD2 LYS A 35 -2.080 8.371 -4.522 1.00 3.50 H new ATOM 0 HD3 LYS A 35 -3.409 7.455 -5.205 1.00 3.50 H new ATOM 0 HE2 LYS A 35 -4.521 7.467 -2.944 1.00 53.04 H new ATOM 0 HE3 LYS A 35 -3.225 8.485 -2.347 1.00 53.04 H new ATOM 0 HZ1 LYS A 35 -5.135 9.794 -3.006 1.00 32.43 H new ATOM 0 HZ2 LYS A 35 -3.811 10.156 -4.006 1.00 32.43 H new ATOM 0 HZ3 LYS A 35 -5.067 9.170 -4.584 1.00 32.43 H new ATOM 534 N GLN A 36 0.773 3.834 -6.269 1.00 25.31 N ATOM 535 CA GLN A 36 1.309 3.152 -7.441 1.00 32.55 C ATOM 536 C GLN A 36 1.357 1.647 -7.202 1.00 24.12 C ATOM 537 O GLN A 36 0.915 0.862 -8.042 1.00 2.10 O ATOM 538 CB GLN A 36 2.706 3.673 -7.790 1.00 1.23 C ATOM 539 CG GLN A 36 2.715 5.109 -8.287 1.00 12.25 C ATOM 540 CD GLN A 36 1.961 5.282 -9.592 1.00 40.32 C ATOM 541 OE1 GLN A 36 0.755 5.521 -9.598 1.00 40.23 O ATOM 542 NE2 GLN A 36 2.666 5.173 -10.708 1.00 65.03 N ATOM 0 H GLN A 36 1.409 4.506 -5.841 1.00 25.31 H new ATOM 0 HA GLN A 36 0.647 3.358 -8.282 1.00 32.55 H new ATOM 0 HB2 GLN A 36 3.343 3.599 -6.908 1.00 1.23 H new ATOM 0 HB3 GLN A 36 3.144 3.030 -8.554 1.00 1.23 H new ATOM 0 HG2 GLN A 36 2.273 5.754 -7.528 1.00 12.25 H new ATOM 0 HG3 GLN A 36 3.746 5.436 -8.422 1.00 12.25 H new ATOM 0 HE21 GLN A 36 3.665 4.974 -10.663 1.00 65.03 H new ATOM 0 HE22 GLN A 36 2.210 5.288 -11.613 1.00 65.03 H new ATOM 551 N GLU A 37 1.867 1.255 -6.044 1.00 73.34 N ATOM 552 CA GLU A 37 1.958 -0.154 -5.684 1.00 32.02 C ATOM 553 C GLU A 37 0.571 -0.788 -5.571 1.00 11.31 C ATOM 554 O GLU A 37 0.391 -1.969 -5.877 1.00 1.43 O ATOM 555 CB GLU A 37 2.714 -0.314 -4.367 1.00 43.31 C ATOM 556 CG GLU A 37 4.176 0.094 -4.457 1.00 30.13 C ATOM 557 CD GLU A 37 4.938 -0.709 -5.490 1.00 12.12 C ATOM 558 OE1 GLU A 37 5.260 -1.882 -5.218 1.00 72.43 O ATOM 559 OE2 GLU A 37 5.220 -0.174 -6.582 1.00 5.25 O ATOM 0 H GLU A 37 2.226 1.894 -5.335 1.00 73.34 H new ATOM 0 HA GLU A 37 2.503 -0.668 -6.476 1.00 32.02 H new ATOM 0 HB2 GLU A 37 2.224 0.285 -3.600 1.00 43.31 H new ATOM 0 HB3 GLU A 37 2.654 -1.354 -4.046 1.00 43.31 H new ATOM 0 HG2 GLU A 37 4.240 1.153 -4.705 1.00 30.13 H new ATOM 0 HG3 GLU A 37 4.647 -0.034 -3.482 1.00 30.13 H new ATOM 566 N LEU A 38 -0.399 0.002 -5.125 1.00 32.24 N ATOM 567 CA LEU A 38 -1.778 -0.455 -5.009 1.00 71.14 C ATOM 568 C LEU A 38 -2.394 -0.692 -6.383 1.00 4.12 C ATOM 569 O LEU A 38 -2.820 -1.804 -6.697 1.00 23.13 O ATOM 570 CB LEU A 38 -2.618 0.566 -4.232 1.00 4.33 C ATOM 571 CG LEU A 38 -2.317 0.669 -2.735 1.00 11.24 C ATOM 572 CD1 LEU A 38 -2.955 1.918 -2.153 1.00 62.32 C ATOM 573 CD2 LEU A 38 -2.817 -0.570 -2.001 1.00 52.51 C ATOM 0 H LEU A 38 -0.253 0.969 -4.836 1.00 32.24 H new ATOM 0 HA LEU A 38 -1.772 -1.400 -4.465 1.00 71.14 H new ATOM 0 HB2 LEU A 38 -2.471 1.548 -4.682 1.00 4.33 H new ATOM 0 HB3 LEU A 38 -3.671 0.313 -4.356 1.00 4.33 H new ATOM 0 HG LEU A 38 -1.237 0.735 -2.605 1.00 11.24 H new ATOM 0 HD11 LEU A 38 -2.732 1.978 -1.088 1.00 62.32 H new ATOM 0 HD12 LEU A 38 -2.557 2.799 -2.657 1.00 62.32 H new ATOM 0 HD13 LEU A 38 -4.035 1.875 -2.296 1.00 62.32 H new ATOM 0 HD21 LEU A 38 -2.594 -0.478 -0.938 1.00 52.51 H new ATOM 0 HD22 LEU A 38 -3.894 -0.665 -2.139 1.00 52.51 H new ATOM 0 HD23 LEU A 38 -2.321 -1.455 -2.401 1.00 52.51 H new ATOM 585 N LYS A 39 -2.415 0.348 -7.211 1.00 73.11 N ATOM 586 CA LYS A 39 -3.106 0.290 -8.497 1.00 75.52 C ATOM 587 C LYS A 39 -2.467 -0.732 -9.436 1.00 22.12 C ATOM 588 O LYS A 39 -3.133 -1.278 -10.316 1.00 3.00 O ATOM 589 CB LYS A 39 -3.147 1.676 -9.158 1.00 74.22 C ATOM 590 CG LYS A 39 -1.778 2.254 -9.488 1.00 25.33 C ATOM 591 CD LYS A 39 -1.886 3.655 -10.074 1.00 54.43 C ATOM 592 CE LYS A 39 -2.401 4.656 -9.049 1.00 34.52 C ATOM 593 NZ LYS A 39 -2.568 6.016 -9.627 1.00 30.44 N ATOM 0 H LYS A 39 -1.962 1.241 -7.016 1.00 73.11 H new ATOM 0 HA LYS A 39 -4.129 -0.033 -8.302 1.00 75.52 H new ATOM 0 HB2 LYS A 39 -3.732 1.611 -10.076 1.00 74.22 H new ATOM 0 HB3 LYS A 39 -3.670 2.366 -8.496 1.00 74.22 H new ATOM 0 HG2 LYS A 39 -1.168 2.283 -8.585 1.00 25.33 H new ATOM 0 HG3 LYS A 39 -1.268 1.601 -10.197 1.00 25.33 H new ATOM 0 HD2 LYS A 39 -0.909 3.975 -10.435 1.00 54.43 H new ATOM 0 HD3 LYS A 39 -2.555 3.639 -10.935 1.00 54.43 H new ATOM 0 HE2 LYS A 39 -3.357 4.311 -8.655 1.00 34.52 H new ATOM 0 HE3 LYS A 39 -1.708 4.703 -8.209 1.00 34.52 H new ATOM 0 HZ1 LYS A 39 -2.920 6.664 -8.894 1.00 30.44 H new ATOM 0 HZ2 LYS A 39 -1.652 6.358 -9.980 1.00 30.44 H new ATOM 0 HZ3 LYS A 39 -3.249 5.978 -10.412 1.00 30.44 H new ATOM 607 N LEU A 40 -1.183 -1.002 -9.245 1.00 52.24 N ATOM 608 CA LEU A 40 -0.487 -1.983 -10.068 1.00 33.11 C ATOM 609 C LEU A 40 -0.763 -3.406 -9.583 1.00 25.44 C ATOM 610 O LEU A 40 -0.429 -4.379 -10.263 1.00 51.54 O ATOM 611 CB LEU A 40 1.018 -1.707 -10.082 1.00 53.03 C ATOM 612 CG LEU A 40 1.427 -0.400 -10.765 1.00 60.22 C ATOM 613 CD1 LEU A 40 2.932 -0.218 -10.696 1.00 24.31 C ATOM 614 CD2 LEU A 40 0.953 -0.378 -12.211 1.00 42.12 C ATOM 0 H LEU A 40 -0.604 -0.559 -8.532 1.00 52.24 H new ATOM 0 HA LEU A 40 -0.866 -1.893 -11.086 1.00 33.11 H new ATOM 0 HB2 LEU A 40 1.379 -1.691 -9.054 1.00 53.03 H new ATOM 0 HB3 LEU A 40 1.520 -2.535 -10.583 1.00 53.03 H new ATOM 0 HG LEU A 40 0.952 0.427 -10.238 1.00 60.22 H new ATOM 0 HD11 LEU A 40 3.208 0.716 -11.186 1.00 24.31 H new ATOM 0 HD12 LEU A 40 3.247 -0.188 -9.653 1.00 24.31 H new ATOM 0 HD13 LEU A 40 3.423 -1.051 -11.200 1.00 24.31 H new ATOM 0 HD21 LEU A 40 1.254 0.560 -12.678 1.00 42.12 H new ATOM 0 HD22 LEU A 40 1.398 -1.213 -12.753 1.00 42.12 H new ATOM 0 HD23 LEU A 40 -0.133 -0.465 -12.239 1.00 42.12 H new ATOM 626 N ARG A 41 -1.374 -3.520 -8.409 1.00 33.35 N ATOM 627 CA ARG A 41 -1.735 -4.819 -7.849 1.00 31.40 C ATOM 628 C ARG A 41 -3.252 -4.962 -7.743 1.00 4.41 C ATOM 629 O ARG A 41 -3.748 -5.814 -7.005 1.00 71.24 O ATOM 630 CB ARG A 41 -1.084 -5.008 -6.477 1.00 33.21 C ATOM 631 CG ARG A 41 0.410 -5.294 -6.544 1.00 40.34 C ATOM 632 CD ARG A 41 1.036 -5.328 -5.158 1.00 11.35 C ATOM 633 NE ARG A 41 2.435 -5.755 -5.193 1.00 44.13 N ATOM 634 CZ ARG A 41 3.474 -4.923 -5.110 1.00 45.34 C ATOM 635 NH1 ARG A 41 3.275 -3.611 -5.066 1.00 22.23 N ATOM 636 NH2 ARG A 41 4.711 -5.404 -5.085 1.00 4.02 N ATOM 0 H ARG A 41 -1.631 -2.725 -7.824 1.00 33.35 H new ATOM 0 HA ARG A 41 -1.366 -5.594 -8.520 1.00 31.40 H new ATOM 0 HB2 ARG A 41 -1.247 -4.110 -5.880 1.00 33.21 H new ATOM 0 HB3 ARG A 41 -1.580 -5.829 -5.959 1.00 33.21 H new ATOM 0 HG2 ARG A 41 0.576 -6.249 -7.043 1.00 40.34 H new ATOM 0 HG3 ARG A 41 0.901 -4.530 -7.147 1.00 40.34 H new ATOM 0 HD2 ARG A 41 0.972 -4.337 -4.708 1.00 11.35 H new ATOM 0 HD3 ARG A 41 0.467 -6.005 -4.521 1.00 11.35 H new ATOM 0 HE ARG A 41 2.628 -6.752 -5.287 1.00 44.13 H new ATOM 0 HH11 ARG A 41 2.326 -3.238 -5.096 1.00 22.23 H new ATOM 0 HH12 ARG A 41 4.071 -2.976 -5.003 1.00 22.23 H new ATOM 0 HH21 ARG A 41 4.868 -6.411 -5.129 1.00 4.02 H new ATOM 0 HH22 ARG A 41 5.505 -4.767 -5.022 1.00 4.02 H new ATOM 650 N SER A 42 -3.973 -4.116 -8.491 1.00 22.21 N ATOM 651 CA SER A 42 -5.437 -4.171 -8.569 1.00 63.31 C ATOM 652 C SER A 42 -6.089 -3.694 -7.265 1.00 1.14 C ATOM 653 O SER A 42 -7.280 -3.915 -7.034 1.00 3.15 O ATOM 654 CB SER A 42 -5.899 -5.597 -8.921 1.00 32.24 C ATOM 655 OG SER A 42 -7.293 -5.650 -9.166 1.00 71.20 O ATOM 0 H SER A 42 -3.558 -3.376 -9.057 1.00 22.21 H new ATOM 0 HA SER A 42 -5.757 -3.493 -9.360 1.00 63.31 H new ATOM 0 HB2 SER A 42 -5.361 -5.947 -9.802 1.00 32.24 H new ATOM 0 HB3 SER A 42 -5.647 -6.273 -8.104 1.00 32.24 H new ATOM 0 HG SER A 42 -7.760 -5.078 -8.522 1.00 71.20 H new ATOM 661 N LEU A 43 -5.315 -3.005 -6.442 1.00 62.01 N ATOM 662 CA LEU A 43 -5.796 -2.514 -5.159 1.00 51.52 C ATOM 663 C LEU A 43 -6.288 -1.075 -5.275 1.00 5.20 C ATOM 664 O LEU A 43 -5.741 -0.289 -6.051 1.00 34.43 O ATOM 665 CB LEU A 43 -4.673 -2.594 -4.124 1.00 54.33 C ATOM 666 CG LEU A 43 -4.299 -4.002 -3.667 1.00 32.33 C ATOM 667 CD1 LEU A 43 -2.914 -4.005 -3.039 1.00 3.44 C ATOM 668 CD2 LEU A 43 -5.326 -4.514 -2.672 1.00 21.50 C ATOM 0 H LEU A 43 -4.342 -2.771 -6.642 1.00 62.01 H new ATOM 0 HA LEU A 43 -6.632 -3.138 -4.843 1.00 51.52 H new ATOM 0 HB2 LEU A 43 -3.785 -2.118 -4.540 1.00 54.33 H new ATOM 0 HB3 LEU A 43 -4.966 -2.013 -3.250 1.00 54.33 H new ATOM 0 HG LEU A 43 -4.287 -4.661 -4.535 1.00 32.33 H new ATOM 0 HD11 LEU A 43 -2.662 -5.016 -2.718 1.00 3.44 H new ATOM 0 HD12 LEU A 43 -2.182 -3.663 -3.771 1.00 3.44 H new ATOM 0 HD13 LEU A 43 -2.904 -3.338 -2.177 1.00 3.44 H new ATOM 0 HD21 LEU A 43 -5.052 -5.519 -2.351 1.00 21.50 H new ATOM 0 HD22 LEU A 43 -5.356 -3.852 -1.807 1.00 21.50 H new ATOM 0 HD23 LEU A 43 -6.308 -4.539 -3.143 1.00 21.50 H new ATOM 680 N PRO A 44 -7.342 -0.716 -4.524 1.00 42.55 N ATOM 681 CA PRO A 44 -7.834 0.662 -4.470 1.00 64.20 C ATOM 682 C PRO A 44 -6.800 1.604 -3.852 1.00 32.54 C ATOM 683 O PRO A 44 -6.122 1.250 -2.884 1.00 4.51 O ATOM 684 CB PRO A 44 -9.087 0.573 -3.590 1.00 42.44 C ATOM 685 CG PRO A 44 -8.925 -0.686 -2.810 1.00 35.43 C ATOM 686 CD PRO A 44 -8.143 -1.625 -3.686 1.00 44.24 C ATOM 0 HA PRO A 44 -8.040 1.066 -5.461 1.00 64.20 H new ATOM 0 HB2 PRO A 44 -9.168 1.437 -2.931 1.00 42.44 H new ATOM 0 HB3 PRO A 44 -9.993 0.548 -4.195 1.00 42.44 H new ATOM 0 HG2 PRO A 44 -8.399 -0.499 -1.874 1.00 35.43 H new ATOM 0 HG3 PRO A 44 -9.895 -1.111 -2.552 1.00 35.43 H new ATOM 0 HD2 PRO A 44 -7.512 -2.292 -3.099 1.00 44.24 H new ATOM 0 HD3 PRO A 44 -8.799 -2.254 -4.288 1.00 44.24 H new ATOM 694 N VAL A 45 -6.680 2.798 -4.413 1.00 25.55 N ATOM 695 CA VAL A 45 -5.663 3.749 -3.976 1.00 32.43 C ATOM 696 C VAL A 45 -6.244 4.831 -3.064 1.00 44.32 C ATOM 697 O VAL A 45 -5.524 5.714 -2.600 1.00 15.53 O ATOM 698 CB VAL A 45 -4.972 4.423 -5.181 1.00 61.34 C ATOM 699 CG1 VAL A 45 -4.351 3.372 -6.086 1.00 5.24 C ATOM 700 CG2 VAL A 45 -5.949 5.293 -5.961 1.00 12.54 C ATOM 0 H VAL A 45 -7.273 3.133 -5.172 1.00 25.55 H new ATOM 0 HA VAL A 45 -4.929 3.175 -3.411 1.00 32.43 H new ATOM 0 HB VAL A 45 -4.182 5.070 -4.801 1.00 61.34 H new ATOM 0 HG11 VAL A 45 -3.867 3.860 -6.932 1.00 5.24 H new ATOM 0 HG12 VAL A 45 -3.612 2.800 -5.525 1.00 5.24 H new ATOM 0 HG13 VAL A 45 -5.128 2.701 -6.451 1.00 5.24 H new ATOM 0 HG21 VAL A 45 -5.433 5.754 -6.803 1.00 12.54 H new ATOM 0 HG22 VAL A 45 -6.769 4.678 -6.331 1.00 12.54 H new ATOM 0 HG23 VAL A 45 -6.345 6.071 -5.308 1.00 12.54 H new ATOM 710 N SER A 46 -7.539 4.756 -2.802 1.00 3.12 N ATOM 711 CA SER A 46 -8.196 5.751 -1.967 1.00 33.53 C ATOM 712 C SER A 46 -8.004 5.439 -0.484 1.00 33.13 C ATOM 713 O SER A 46 -8.249 4.316 -0.036 1.00 2.31 O ATOM 714 CB SER A 46 -9.677 5.816 -2.316 1.00 2.54 C ATOM 715 OG SER A 46 -9.844 6.056 -3.703 1.00 54.14 O ATOM 0 H SER A 46 -8.154 4.021 -3.153 1.00 3.12 H new ATOM 0 HA SER A 46 -7.741 6.723 -2.160 1.00 33.53 H new ATOM 0 HB2 SER A 46 -10.164 4.881 -2.040 1.00 2.54 H new ATOM 0 HB3 SER A 46 -10.159 6.608 -1.742 1.00 2.54 H new ATOM 0 HG SER A 46 -10.800 6.094 -3.916 1.00 54.14 H new ATOM 721 N GLY A 47 -7.544 6.430 0.269 1.00 54.14 N ATOM 722 CA GLY A 47 -7.320 6.247 1.688 1.00 72.35 C ATOM 723 C GLY A 47 -6.180 7.107 2.190 1.00 41.55 C ATOM 724 O GLY A 47 -5.488 7.742 1.393 1.00 2.53 O ATOM 0 H GLY A 47 -7.321 7.362 -0.081 1.00 54.14 H new ATOM 0 HA2 GLY A 47 -8.230 6.494 2.235 1.00 72.35 H new ATOM 0 HA3 GLY A 47 -7.101 5.198 1.890 1.00 72.35 H new ATOM 728 N THR A 48 -5.981 7.138 3.499 1.00 31.20 N ATOM 729 CA THR A 48 -4.893 7.909 4.082 1.00 74.05 C ATOM 730 C THR A 48 -3.595 7.100 4.102 1.00 73.11 C ATOM 731 O THR A 48 -3.571 5.945 3.678 1.00 14.13 O ATOM 732 CB THR A 48 -5.236 8.367 5.512 1.00 32.42 C ATOM 733 OG1 THR A 48 -5.680 7.254 6.296 1.00 52.32 O ATOM 734 CG2 THR A 48 -6.312 9.441 5.493 1.00 4.33 C ATOM 0 H THR A 48 -6.557 6.639 4.177 1.00 31.20 H new ATOM 0 HA THR A 48 -4.752 8.790 3.456 1.00 74.05 H new ATOM 0 HB THR A 48 -4.334 8.785 5.958 1.00 32.42 H new ATOM 0 HG1 THR A 48 -6.634 7.099 6.133 1.00 52.32 H new ATOM 0 HG21 THR A 48 -6.537 9.748 6.514 1.00 4.33 H new ATOM 0 HG22 THR A 48 -5.958 10.301 4.925 1.00 4.33 H new ATOM 0 HG23 THR A 48 -7.214 9.044 5.026 1.00 4.33 H new ATOM 742 N LYS A 49 -2.531 7.709 4.615 1.00 31.24 N ATOM 743 CA LYS A 49 -1.203 7.095 4.626 1.00 71.14 C ATOM 744 C LYS A 49 -1.227 5.702 5.258 1.00 22.42 C ATOM 745 O LYS A 49 -0.813 4.723 4.634 1.00 12.52 O ATOM 746 CB LYS A 49 -0.229 8.001 5.388 1.00 12.25 C ATOM 747 CG LYS A 49 1.195 7.475 5.451 1.00 32.23 C ATOM 748 CD LYS A 49 1.856 7.479 4.085 1.00 64.00 C ATOM 749 CE LYS A 49 3.299 7.011 4.167 1.00 43.01 C ATOM 750 NZ LYS A 49 4.092 7.818 5.131 1.00 10.41 N ATOM 0 H LYS A 49 -2.562 8.639 5.034 1.00 31.24 H new ATOM 0 HA LYS A 49 -0.874 6.980 3.593 1.00 71.14 H new ATOM 0 HB2 LYS A 49 -0.220 8.984 4.916 1.00 12.25 H new ATOM 0 HB3 LYS A 49 -0.598 8.139 6.404 1.00 12.25 H new ATOM 0 HG2 LYS A 49 1.779 8.086 6.139 1.00 32.23 H new ATOM 0 HG3 LYS A 49 1.191 6.461 5.850 1.00 32.23 H new ATOM 0 HD2 LYS A 49 1.300 6.831 3.408 1.00 64.00 H new ATOM 0 HD3 LYS A 49 1.821 8.484 3.665 1.00 64.00 H new ATOM 0 HE2 LYS A 49 3.324 5.963 4.465 1.00 43.01 H new ATOM 0 HE3 LYS A 49 3.757 7.073 3.180 1.00 43.01 H new ATOM 0 HZ1 LYS A 49 5.105 7.711 4.922 1.00 10.41 H new ATOM 0 HZ2 LYS A 49 3.825 8.820 5.047 1.00 10.41 H new ATOM 0 HZ3 LYS A 49 3.901 7.489 6.099 1.00 10.41 H new ATOM 764 N THR A 50 -1.731 5.615 6.482 1.00 65.14 N ATOM 765 CA THR A 50 -1.751 4.357 7.213 1.00 1.52 C ATOM 766 C THR A 50 -2.663 3.334 6.533 1.00 12.42 C ATOM 767 O THR A 50 -2.338 2.149 6.468 1.00 51.23 O ATOM 768 CB THR A 50 -2.210 4.578 8.668 1.00 24.45 C ATOM 769 OG1 THR A 50 -1.480 5.670 9.246 1.00 32.14 O ATOM 770 CG2 THR A 50 -1.996 3.329 9.510 1.00 63.22 C ATOM 0 H THR A 50 -2.132 6.403 6.990 1.00 65.14 H new ATOM 0 HA THR A 50 -0.734 3.965 7.216 1.00 1.52 H new ATOM 0 HB THR A 50 -3.276 4.807 8.654 1.00 24.45 H new ATOM 0 HG1 THR A 50 -1.776 5.808 10.170 1.00 32.14 H new ATOM 0 HG21 THR A 50 -2.329 3.517 10.531 1.00 63.22 H new ATOM 0 HG22 THR A 50 -2.568 2.503 9.088 1.00 63.22 H new ATOM 0 HG23 THR A 50 -0.937 3.071 9.516 1.00 63.22 H new ATOM 778 N GLU A 51 -3.788 3.805 5.996 1.00 44.32 N ATOM 779 CA GLU A 51 -4.758 2.924 5.350 1.00 73.13 C ATOM 780 C GLU A 51 -4.165 2.257 4.114 1.00 3.12 C ATOM 781 O GLU A 51 -4.382 1.069 3.878 1.00 44.23 O ATOM 782 CB GLU A 51 -6.020 3.696 4.964 1.00 75.34 C ATOM 783 CG GLU A 51 -6.813 4.207 6.155 1.00 13.12 C ATOM 784 CD GLU A 51 -8.007 5.034 5.737 1.00 13.02 C ATOM 785 OE1 GLU A 51 -7.803 6.175 5.279 1.00 73.23 O ATOM 786 OE2 GLU A 51 -9.152 4.547 5.854 1.00 14.24 O ATOM 0 H GLU A 51 -4.049 4.791 5.996 1.00 44.32 H new ATOM 0 HA GLU A 51 -5.021 2.148 6.069 1.00 73.13 H new ATOM 0 HB2 GLU A 51 -5.740 4.542 4.336 1.00 75.34 H new ATOM 0 HB3 GLU A 51 -6.660 3.050 4.363 1.00 75.34 H new ATOM 0 HG2 GLU A 51 -7.151 3.361 6.753 1.00 13.12 H new ATOM 0 HG3 GLU A 51 -6.163 4.807 6.791 1.00 13.12 H new ATOM 793 N LEU A 52 -3.418 3.023 3.329 1.00 51.52 N ATOM 794 CA LEU A 52 -2.783 2.492 2.128 1.00 20.34 C ATOM 795 C LEU A 52 -1.762 1.422 2.493 1.00 63.42 C ATOM 796 O LEU A 52 -1.678 0.377 1.843 1.00 0.34 O ATOM 797 CB LEU A 52 -2.112 3.615 1.335 1.00 11.24 C ATOM 798 CG LEU A 52 -3.036 4.767 0.925 1.00 73.52 C ATOM 799 CD1 LEU A 52 -2.274 5.791 0.098 1.00 50.23 C ATOM 800 CD2 LEU A 52 -4.241 4.246 0.155 1.00 33.21 C ATOM 0 H LEU A 52 -3.237 4.012 3.501 1.00 51.52 H new ATOM 0 HA LEU A 52 -3.554 2.039 1.505 1.00 20.34 H new ATOM 0 HB2 LEU A 52 -1.295 4.021 1.931 1.00 11.24 H new ATOM 0 HB3 LEU A 52 -1.669 3.188 0.435 1.00 11.24 H new ATOM 0 HG LEU A 52 -3.397 5.254 1.831 1.00 73.52 H new ATOM 0 HD11 LEU A 52 -2.945 6.602 -0.185 1.00 50.23 H new ATOM 0 HD12 LEU A 52 -1.448 6.191 0.686 1.00 50.23 H new ATOM 0 HD13 LEU A 52 -1.882 5.314 -0.801 1.00 50.23 H new ATOM 0 HD21 LEU A 52 -4.883 5.081 -0.125 1.00 33.21 H new ATOM 0 HD22 LEU A 52 -3.903 3.730 -0.744 1.00 33.21 H new ATOM 0 HD23 LEU A 52 -4.802 3.553 0.782 1.00 33.21 H new ATOM 812 N ILE A 53 -0.999 1.685 3.551 1.00 44.31 N ATOM 813 CA ILE A 53 -0.027 0.727 4.062 1.00 44.50 C ATOM 814 C ILE A 53 -0.728 -0.551 4.509 1.00 21.02 C ATOM 815 O ILE A 53 -0.330 -1.655 4.139 1.00 73.35 O ATOM 816 CB ILE A 53 0.765 1.313 5.253 1.00 41.33 C ATOM 817 CG1 ILE A 53 1.527 2.569 4.820 1.00 21.20 C ATOM 818 CG2 ILE A 53 1.725 0.280 5.827 1.00 11.21 C ATOM 819 CD1 ILE A 53 2.267 3.255 5.948 1.00 74.21 C ATOM 0 H ILE A 53 -1.037 2.560 4.073 1.00 44.31 H new ATOM 0 HA ILE A 53 0.669 0.502 3.254 1.00 44.50 H new ATOM 0 HB ILE A 53 0.055 1.587 6.033 1.00 41.33 H new ATOM 0 HG12 ILE A 53 2.240 2.299 4.041 1.00 21.20 H new ATOM 0 HG13 ILE A 53 0.824 3.275 4.377 1.00 21.20 H new ATOM 0 HG21 ILE A 53 2.271 0.716 6.664 1.00 11.21 H new ATOM 0 HG22 ILE A 53 1.162 -0.587 6.173 1.00 11.21 H new ATOM 0 HG23 ILE A 53 2.430 -0.030 5.056 1.00 11.21 H new ATOM 0 HD11 ILE A 53 2.782 4.135 5.563 1.00 74.21 H new ATOM 0 HD12 ILE A 53 1.557 3.557 6.718 1.00 74.21 H new ATOM 0 HD13 ILE A 53 2.996 2.567 6.377 1.00 74.21 H new ATOM 831 N GLU A 54 -1.787 -0.384 5.289 1.00 35.23 N ATOM 832 CA GLU A 54 -2.533 -1.500 5.838 1.00 72.34 C ATOM 833 C GLU A 54 -3.149 -2.349 4.727 1.00 25.44 C ATOM 834 O GLU A 54 -3.154 -3.580 4.800 1.00 52.33 O ATOM 835 CB GLU A 54 -3.630 -0.971 6.749 1.00 3.11 C ATOM 836 CG GLU A 54 -3.800 -1.781 8.010 1.00 51.52 C ATOM 837 CD GLU A 54 -2.633 -1.624 8.961 1.00 73.34 C ATOM 838 OE1 GLU A 54 -1.641 -2.371 8.826 1.00 52.01 O ATOM 839 OE2 GLU A 54 -2.710 -0.758 9.858 1.00 2.02 O ATOM 0 H GLU A 54 -2.151 0.531 5.557 1.00 35.23 H new ATOM 0 HA GLU A 54 -1.849 -2.130 6.406 1.00 72.34 H new ATOM 0 HB2 GLU A 54 -3.405 0.061 7.016 1.00 3.11 H new ATOM 0 HB3 GLU A 54 -4.573 -0.960 6.202 1.00 3.11 H new ATOM 0 HG2 GLU A 54 -4.718 -1.476 8.513 1.00 51.52 H new ATOM 0 HG3 GLU A 54 -3.913 -2.833 7.750 1.00 51.52 H new ATOM 846 N ARG A 55 -3.663 -1.677 3.703 1.00 32.41 N ATOM 847 CA ARG A 55 -4.279 -2.350 2.564 1.00 54.01 C ATOM 848 C ARG A 55 -3.256 -3.214 1.833 1.00 40.51 C ATOM 849 O ARG A 55 -3.550 -4.345 1.440 1.00 23.34 O ATOM 850 CB ARG A 55 -4.884 -1.317 1.615 1.00 41.23 C ATOM 851 CG ARG A 55 -5.660 -1.918 0.459 1.00 74.25 C ATOM 852 CD ARG A 55 -6.430 -0.845 -0.285 1.00 73.34 C ATOM 853 NE ARG A 55 -7.361 -0.144 0.597 1.00 13.21 N ATOM 854 CZ ARG A 55 -7.660 1.151 0.501 1.00 52.25 C ATOM 855 NH1 ARG A 55 -7.138 1.889 -0.468 1.00 34.33 N ATOM 856 NH2 ARG A 55 -8.489 1.713 1.366 1.00 65.24 N ATOM 0 H ARG A 55 -3.665 -0.659 3.638 1.00 32.41 H new ATOM 0 HA ARG A 55 -5.073 -3.001 2.929 1.00 54.01 H new ATOM 0 HB2 ARG A 55 -5.546 -0.663 2.182 1.00 41.23 H new ATOM 0 HB3 ARG A 55 -4.084 -0.693 1.216 1.00 41.23 H new ATOM 0 HG2 ARG A 55 -4.974 -2.420 -0.224 1.00 74.25 H new ATOM 0 HG3 ARG A 55 -6.350 -2.675 0.832 1.00 74.25 H new ATOM 0 HD2 ARG A 55 -5.732 -0.130 -0.720 1.00 73.34 H new ATOM 0 HD3 ARG A 55 -6.980 -1.297 -1.111 1.00 73.34 H new ATOM 0 HE ARG A 55 -7.813 -0.683 1.336 1.00 13.21 H new ATOM 0 HH11 ARG A 55 -6.504 1.466 -1.146 1.00 34.33 H new ATOM 0 HH12 ARG A 55 -7.371 2.880 -0.536 1.00 34.33 H new ATOM 0 HH21 ARG A 55 -8.903 1.154 2.112 1.00 65.24 H new ATOM 0 HH22 ARG A 55 -8.714 2.705 1.287 1.00 65.24 H new ATOM 870 N LEU A 56 -2.053 -2.679 1.667 1.00 71.41 N ATOM 871 CA LEU A 56 -0.954 -3.437 1.083 1.00 25.22 C ATOM 872 C LEU A 56 -0.625 -4.646 1.950 1.00 61.31 C ATOM 873 O LEU A 56 -0.430 -5.751 1.440 1.00 44.10 O ATOM 874 CB LEU A 56 0.289 -2.557 0.932 1.00 54.40 C ATOM 875 CG LEU A 56 0.249 -1.553 -0.221 1.00 13.02 C ATOM 876 CD1 LEU A 56 1.426 -0.594 -0.136 1.00 44.44 C ATOM 877 CD2 LEU A 56 0.260 -2.280 -1.559 1.00 44.51 C ATOM 0 H LEU A 56 -1.814 -1.723 1.929 1.00 71.41 H new ATOM 0 HA LEU A 56 -1.264 -3.779 0.096 1.00 25.22 H new ATOM 0 HB2 LEU A 56 0.440 -2.010 1.862 1.00 54.40 H new ATOM 0 HB3 LEU A 56 1.156 -3.203 0.798 1.00 54.40 H new ATOM 0 HG LEU A 56 -0.674 -0.978 -0.142 1.00 13.02 H new ATOM 0 HD11 LEU A 56 1.380 0.113 -0.965 1.00 44.44 H new ATOM 0 HD12 LEU A 56 1.385 -0.050 0.808 1.00 44.44 H new ATOM 0 HD13 LEU A 56 2.358 -1.156 -0.190 1.00 44.44 H new ATOM 0 HD21 LEU A 56 0.231 -1.551 -2.369 1.00 44.51 H new ATOM 0 HD22 LEU A 56 1.168 -2.878 -1.641 1.00 44.51 H new ATOM 0 HD23 LEU A 56 -0.611 -2.932 -1.626 1.00 44.51 H new ATOM 889 N ARG A 57 -0.575 -4.426 3.263 1.00 25.34 N ATOM 890 CA ARG A 57 -0.251 -5.488 4.212 1.00 51.15 C ATOM 891 C ARG A 57 -1.259 -6.626 4.128 1.00 70.14 C ATOM 892 O ARG A 57 -0.878 -7.791 4.100 1.00 42.40 O ATOM 893 CB ARG A 57 -0.199 -4.951 5.644 1.00 53.31 C ATOM 894 CG ARG A 57 0.916 -3.948 5.879 1.00 50.24 C ATOM 895 CD ARG A 57 0.931 -3.456 7.316 1.00 24.30 C ATOM 896 NE ARG A 57 1.353 -4.495 8.259 1.00 15.20 N ATOM 897 CZ ARG A 57 1.206 -4.395 9.583 1.00 64.34 C ATOM 898 NH1 ARG A 57 0.497 -3.399 10.102 1.00 43.32 N ATOM 899 NH2 ARG A 57 1.715 -5.321 10.388 1.00 5.32 N ATOM 0 H ARG A 57 -0.755 -3.519 3.694 1.00 25.34 H new ATOM 0 HA ARG A 57 0.734 -5.871 3.944 1.00 51.15 H new ATOM 0 HB2 ARG A 57 -1.154 -4.482 5.882 1.00 53.31 H new ATOM 0 HB3 ARG A 57 -0.075 -5.787 6.332 1.00 53.31 H new ATOM 0 HG2 ARG A 57 1.875 -4.407 5.641 1.00 50.24 H new ATOM 0 HG3 ARG A 57 0.792 -3.101 5.205 1.00 50.24 H new ATOM 0 HD2 ARG A 57 1.603 -2.601 7.397 1.00 24.30 H new ATOM 0 HD3 ARG A 57 -0.065 -3.106 7.587 1.00 24.30 H new ATOM 0 HE ARG A 57 1.782 -5.341 7.884 1.00 15.20 H new ATOM 0 HH11 ARG A 57 0.063 -2.708 9.489 1.00 43.32 H new ATOM 0 HH12 ARG A 57 0.386 -3.325 11.113 1.00 43.32 H new ATOM 0 HH21 ARG A 57 2.222 -6.115 9.996 1.00 5.32 H new ATOM 0 HH22 ARG A 57 1.599 -5.238 11.398 1.00 5.32 H new ATOM 913 N ALA A 58 -2.542 -6.283 4.077 1.00 41.14 N ATOM 914 CA ALA A 58 -3.595 -7.285 3.986 1.00 24.22 C ATOM 915 C ALA A 58 -3.431 -8.129 2.727 1.00 33.32 C ATOM 916 O ALA A 58 -3.482 -9.357 2.780 1.00 32.54 O ATOM 917 CB ALA A 58 -4.962 -6.619 4.006 1.00 41.43 C ATOM 0 H ALA A 58 -2.876 -5.320 4.097 1.00 41.14 H new ATOM 0 HA ALA A 58 -3.516 -7.944 4.850 1.00 24.22 H new ATOM 0 HB1 ALA A 58 -5.739 -7.381 3.937 1.00 41.43 H new ATOM 0 HB2 ALA A 58 -5.082 -6.062 4.935 1.00 41.43 H new ATOM 0 HB3 ALA A 58 -5.047 -5.937 3.160 1.00 41.43 H new ATOM 923 N TYR A 59 -3.207 -7.457 1.605 1.00 4.24 N ATOM 924 CA TYR A 59 -3.050 -8.128 0.320 1.00 33.45 C ATOM 925 C TYR A 59 -1.847 -9.070 0.337 1.00 41.21 C ATOM 926 O TYR A 59 -1.926 -10.200 -0.143 1.00 52.30 O ATOM 927 CB TYR A 59 -2.891 -7.089 -0.791 1.00 41.44 C ATOM 928 CG TYR A 59 -2.854 -7.675 -2.186 1.00 31.52 C ATOM 929 CD1 TYR A 59 -4.027 -8.043 -2.834 1.00 45.45 C ATOM 930 CD2 TYR A 59 -1.650 -7.848 -2.860 1.00 31.13 C ATOM 931 CE1 TYR A 59 -4.001 -8.573 -4.110 1.00 50.41 C ATOM 932 CE2 TYR A 59 -1.618 -8.375 -4.137 1.00 22.04 C ATOM 933 CZ TYR A 59 -2.796 -8.732 -4.757 1.00 32.53 C ATOM 934 OH TYR A 59 -2.769 -9.253 -6.032 1.00 10.32 O ATOM 0 H TYR A 59 -3.129 -6.441 1.559 1.00 4.24 H new ATOM 0 HA TYR A 59 -3.943 -8.724 0.131 1.00 33.45 H new ATOM 0 HB2 TYR A 59 -3.715 -6.378 -0.729 1.00 41.44 H new ATOM 0 HB3 TYR A 59 -1.972 -6.528 -0.620 1.00 41.44 H new ATOM 0 HD1 TYR A 59 -4.974 -7.913 -2.332 1.00 45.45 H new ATOM 0 HD2 TYR A 59 -0.726 -7.566 -2.378 1.00 31.13 H new ATOM 0 HE1 TYR A 59 -4.921 -8.861 -4.597 1.00 50.41 H new ATOM 0 HE2 TYR A 59 -0.675 -8.506 -4.647 1.00 22.04 H new ATOM 0 HH TYR A 59 -1.842 -9.299 -6.347 1.00 10.32 H new ATOM 944 N GLN A 60 -0.745 -8.594 0.898 1.00 31.32 N ATOM 945 CA GLN A 60 0.490 -9.368 0.961 1.00 30.35 C ATOM 946 C GLN A 60 0.374 -10.519 1.959 1.00 33.25 C ATOM 947 O GLN A 60 0.819 -11.637 1.688 1.00 13.23 O ATOM 948 CB GLN A 60 1.662 -8.439 1.320 1.00 20.02 C ATOM 949 CG GLN A 60 2.982 -9.154 1.592 1.00 61.42 C ATOM 950 CD GLN A 60 3.154 -9.553 3.052 1.00 41.40 C ATOM 951 OE1 GLN A 60 2.658 -8.876 3.955 1.00 2.44 O ATOM 952 NE2 GLN A 60 3.849 -10.653 3.294 1.00 45.43 N ATOM 0 H GLN A 60 -0.679 -7.668 1.320 1.00 31.32 H new ATOM 0 HA GLN A 60 0.676 -9.810 -0.018 1.00 30.35 H new ATOM 0 HB2 GLN A 60 1.809 -7.731 0.505 1.00 20.02 H new ATOM 0 HB3 GLN A 60 1.391 -7.858 2.202 1.00 20.02 H new ATOM 0 HG2 GLN A 60 3.041 -10.046 0.968 1.00 61.42 H new ATOM 0 HG3 GLN A 60 3.807 -8.505 1.299 1.00 61.42 H new ATOM 0 HE21 GLN A 60 4.244 -11.187 2.520 1.00 45.43 H new ATOM 0 HE22 GLN A 60 3.989 -10.967 4.254 1.00 45.43 H new ATOM 961 N ASP A 61 -0.233 -10.244 3.102 1.00 54.41 N ATOM 962 CA ASP A 61 -0.316 -11.216 4.188 1.00 5.12 C ATOM 963 C ASP A 61 -1.160 -12.425 3.801 1.00 52.22 C ATOM 964 O ASP A 61 -0.807 -13.563 4.117 1.00 53.15 O ATOM 965 CB ASP A 61 -0.899 -10.556 5.437 1.00 1.33 C ATOM 966 CG ASP A 61 -0.898 -11.481 6.633 1.00 44.32 C ATOM 967 OD1 ASP A 61 0.112 -11.497 7.371 1.00 32.34 O ATOM 968 OD2 ASP A 61 -1.905 -12.182 6.857 1.00 23.01 O ATOM 0 H ASP A 61 -0.680 -9.350 3.306 1.00 54.41 H new ATOM 0 HA ASP A 61 0.695 -11.567 4.396 1.00 5.12 H new ATOM 0 HB2 ASP A 61 -0.324 -9.661 5.673 1.00 1.33 H new ATOM 0 HB3 ASP A 61 -1.920 -10.234 5.231 1.00 1.33 H new ATOM 973 N GLN A 62 -2.258 -12.182 3.093 1.00 20.41 N ATOM 974 CA GLN A 62 -3.188 -13.252 2.749 1.00 71.41 C ATOM 975 C GLN A 62 -2.691 -14.074 1.556 1.00 44.44 C ATOM 976 O GLN A 62 -3.380 -14.986 1.091 1.00 43.21 O ATOM 977 CB GLN A 62 -4.585 -12.688 2.468 1.00 52.43 C ATOM 978 CG GLN A 62 -4.660 -11.772 1.257 1.00 15.23 C ATOM 979 CD GLN A 62 -6.044 -11.184 1.069 1.00 50.42 C ATOM 980 OE1 GLN A 62 -6.775 -10.971 2.034 1.00 3.33 O ATOM 981 NE2 GLN A 62 -6.417 -10.918 -0.174 1.00 32.44 N ATOM 0 H GLN A 62 -2.525 -11.260 2.748 1.00 20.41 H new ATOM 0 HA GLN A 62 -3.248 -13.920 3.608 1.00 71.41 H new ATOM 0 HB2 GLN A 62 -5.277 -13.518 2.324 1.00 52.43 H new ATOM 0 HB3 GLN A 62 -4.925 -12.138 3.346 1.00 52.43 H new ATOM 0 HG2 GLN A 62 -3.936 -10.965 1.369 1.00 15.23 H new ATOM 0 HG3 GLN A 62 -4.380 -12.330 0.364 1.00 15.23 H new ATOM 0 HE21 GLN A 62 -5.782 -11.109 -0.949 1.00 32.44 H new ATOM 0 HE22 GLN A 62 -7.339 -10.522 -0.356 1.00 32.44 H new