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 Set 1.1: A 36 GLN : amide:sc= 0.949 K(o=2.2,f=-4.4) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 170:sc= 1.24 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.583 K(o=-0.58,f=-0.0068) USER MOD Single : A 29 MET CE :methyl -100:sc= -1.51 (180deg=-1.66) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -42:sc= 0.788 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 49 LYS NZ :NH3+ 176:sc= 0.979 (180deg=0.953) 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 X(o=0,f=-0.00026) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 7.087 -4.241 -2.501 1.00 44.22 N ATOM 314 CA LEU A 22 6.712 -2.833 -2.332 1.00 4.23 C ATOM 315 C LEU A 22 7.844 -1.883 -2.752 1.00 32.33 C ATOM 316 O LEU A 22 9.023 -2.158 -2.504 1.00 51.33 O ATOM 317 CB LEU A 22 6.338 -2.555 -0.872 1.00 65.23 C ATOM 318 CG LEU A 22 5.121 -3.324 -0.344 1.00 64.41 C ATOM 319 CD1 LEU A 22 4.894 -3.007 1.127 1.00 44.03 C ATOM 320 CD2 LEU A 22 3.877 -2.994 -1.167 1.00 13.12 C ATOM 0 HA LEU A 22 5.854 -2.649 -2.979 1.00 4.23 H new ATOM 0 HB2 LEU A 22 7.196 -2.793 -0.244 1.00 65.23 H new ATOM 0 HB3 LEU A 22 6.147 -1.488 -0.761 1.00 65.23 H new ATOM 0 HG LEU A 22 5.317 -4.392 -0.440 1.00 64.41 H new ATOM 0 HD11 LEU A 22 4.027 -3.560 1.489 1.00 44.03 H new ATOM 0 HD12 LEU A 22 5.774 -3.296 1.701 1.00 44.03 H new ATOM 0 HD13 LEU A 22 4.718 -1.938 1.246 1.00 44.03 H new ATOM 0 HD21 LEU A 22 3.024 -3.550 -0.776 1.00 13.12 H new ATOM 0 HD22 LEU A 22 3.673 -1.925 -1.105 1.00 13.12 H new ATOM 0 HD23 LEU A 22 4.045 -3.271 -2.208 1.00 13.12 H new ATOM 332 N PRO A 23 7.504 -0.762 -3.412 1.00 21.55 N ATOM 333 CA PRO A 23 8.473 0.294 -3.751 1.00 72.21 C ATOM 334 C PRO A 23 8.895 1.130 -2.525 1.00 13.12 C ATOM 335 O PRO A 23 8.143 1.265 -1.556 1.00 33.32 O ATOM 336 CB PRO A 23 7.710 1.176 -4.765 1.00 5.12 C ATOM 337 CG PRO A 23 6.475 0.407 -5.121 1.00 31.51 C ATOM 338 CD PRO A 23 6.162 -0.439 -3.921 1.00 54.31 C ATOM 0 HA PRO A 23 9.401 -0.124 -4.141 1.00 72.21 H new ATOM 0 HB2 PRO A 23 7.457 2.143 -4.331 1.00 5.12 H new ATOM 0 HB3 PRO A 23 8.318 1.372 -5.648 1.00 5.12 H new ATOM 0 HG2 PRO A 23 5.649 1.079 -5.352 1.00 31.51 H new ATOM 0 HG3 PRO A 23 6.640 -0.211 -6.003 1.00 31.51 H new ATOM 0 HD2 PRO A 23 5.567 0.102 -3.185 1.00 54.31 H new ATOM 0 HD3 PRO A 23 5.601 -1.335 -4.189 1.00 54.31 H new ATOM 346 N ALA A 24 10.104 1.685 -2.563 1.00 34.04 N ATOM 347 CA ALA A 24 10.584 2.582 -1.500 1.00 14.21 C ATOM 348 C ALA A 24 9.900 3.956 -1.585 1.00 55.12 C ATOM 349 O ALA A 24 9.876 4.719 -0.619 1.00 4.52 O ATOM 350 CB ALA A 24 12.099 2.738 -1.590 1.00 72.54 C ATOM 0 H ALA A 24 10.774 1.533 -3.317 1.00 34.04 H new ATOM 0 HA ALA A 24 10.329 2.138 -0.538 1.00 14.21 H new ATOM 0 HB1 ALA A 24 12.444 3.404 -0.799 1.00 72.54 H new ATOM 0 HB2 ALA A 24 12.573 1.763 -1.476 1.00 72.54 H new ATOM 0 HB3 ALA A 24 12.364 3.159 -2.560 1.00 72.54 H new ATOM 356 N ASN A 25 9.344 4.254 -2.757 1.00 5.23 N ATOM 357 CA ASN A 25 8.661 5.529 -3.009 1.00 42.12 C ATOM 358 C ASN A 25 7.190 5.525 -2.549 1.00 52.42 C ATOM 359 O ASN A 25 6.397 6.315 -3.048 1.00 33.55 O ATOM 360 CB ASN A 25 8.720 5.859 -4.508 1.00 72.15 C ATOM 361 CG ASN A 25 10.110 6.257 -4.971 1.00 62.03 C ATOM 362 OD1 ASN A 25 10.541 5.897 -6.061 1.00 32.24 O ATOM 363 ND2 ASN A 25 10.802 7.042 -4.172 1.00 44.43 N ATOM 0 H ASN A 25 9.352 3.624 -3.559 1.00 5.23 H new ATOM 0 HA ASN A 25 9.182 6.287 -2.424 1.00 42.12 H new ATOM 0 HB2 ASN A 25 8.387 4.992 -5.079 1.00 72.15 H new ATOM 0 HB3 ASN A 25 8.024 6.670 -4.724 1.00 72.15 H new ATOM 0 HD21 ASN A 25 11.726 7.369 -4.454 1.00 44.43 H new ATOM 0 HD22 ASN A 25 10.414 7.323 -3.271 1.00 44.43 H new ATOM 370 N LEU A 26 6.828 4.668 -1.591 1.00 25.42 N ATOM 371 CA LEU A 26 5.438 4.619 -1.087 1.00 52.41 C ATOM 372 C LEU A 26 4.945 6.010 -0.646 1.00 14.44 C ATOM 373 O LEU A 26 3.781 6.363 -0.841 1.00 32.35 O ATOM 374 CB LEU A 26 5.311 3.636 0.090 1.00 43.32 C ATOM 375 CG LEU A 26 5.477 2.149 -0.265 1.00 15.45 C ATOM 376 CD1 LEU A 26 5.312 1.272 0.975 1.00 32.51 C ATOM 377 CD2 LEU A 26 4.483 1.736 -1.348 1.00 21.01 C ATOM 0 H LEU A 26 7.463 4.003 -1.149 1.00 25.42 H new ATOM 0 HA LEU A 26 4.815 4.274 -1.912 1.00 52.41 H new ATOM 0 HB2 LEU A 26 6.057 3.897 0.840 1.00 43.32 H new ATOM 0 HB3 LEU A 26 4.333 3.774 0.551 1.00 43.32 H new ATOM 0 HG LEU A 26 6.486 2.007 -0.653 1.00 15.45 H new ATOM 0 HD11 LEU A 26 5.434 0.225 0.699 1.00 32.51 H new ATOM 0 HD12 LEU A 26 6.066 1.542 1.715 1.00 32.51 H new ATOM 0 HD13 LEU A 26 4.319 1.423 1.398 1.00 32.51 H new ATOM 0 HD21 LEU A 26 4.619 0.680 -1.583 1.00 21.01 H new ATOM 0 HD22 LEU A 26 3.466 1.900 -0.991 1.00 21.01 H new ATOM 0 HD23 LEU A 26 4.653 2.332 -2.245 1.00 21.01 H new ATOM 389 N ASP A 27 5.841 6.787 -0.049 1.00 31.51 N ATOM 390 CA ASP A 27 5.534 8.152 0.381 1.00 44.04 C ATOM 391 C ASP A 27 5.317 9.091 -0.825 1.00 22.35 C ATOM 392 O ASP A 27 4.476 9.994 -0.791 1.00 22.14 O ATOM 393 CB ASP A 27 6.682 8.671 1.253 1.00 34.40 C ATOM 394 CG ASP A 27 6.945 7.768 2.451 1.00 33.10 C ATOM 395 OD1 ASP A 27 7.556 6.689 2.270 1.00 74.44 O ATOM 396 OD2 ASP A 27 6.541 8.124 3.577 1.00 21.34 O ATOM 0 H ASP A 27 6.797 6.494 0.151 1.00 31.51 H new ATOM 0 HA ASP A 27 4.607 8.136 0.954 1.00 44.04 H new ATOM 0 HB2 ASP A 27 7.588 8.747 0.651 1.00 34.40 H new ATOM 0 HB3 ASP A 27 6.446 9.676 1.602 1.00 34.40 H new ATOM 401 N ASP A 28 6.088 8.870 -1.887 1.00 10.11 N ATOM 402 CA ASP A 28 5.988 9.667 -3.115 1.00 34.31 C ATOM 403 C ASP A 28 4.759 9.271 -3.951 1.00 35.20 C ATOM 404 O ASP A 28 4.095 10.124 -4.549 1.00 75.23 O ATOM 405 CB ASP A 28 7.256 9.479 -3.954 1.00 75.10 C ATOM 406 CG ASP A 28 8.519 9.780 -3.170 1.00 11.53 C ATOM 407 OD1 ASP A 28 8.935 10.956 -3.140 1.00 63.15 O ATOM 408 OD2 ASP A 28 9.098 8.847 -2.573 1.00 3.54 O ATOM 0 H ASP A 28 6.797 8.138 -1.925 1.00 10.11 H new ATOM 0 HA ASP A 28 5.878 10.713 -2.827 1.00 34.31 H new ATOM 0 HB2 ASP A 28 7.296 8.454 -4.322 1.00 75.10 H new ATOM 0 HB3 ASP A 28 7.210 10.130 -4.827 1.00 75.10 H new ATOM 413 N MET A 29 4.463 7.973 -3.970 1.00 62.03 N ATOM 414 CA MET A 29 3.390 7.416 -4.800 1.00 72.41 C ATOM 415 C MET A 29 2.019 8.014 -4.467 1.00 43.54 C ATOM 416 O MET A 29 1.696 8.267 -3.306 1.00 14.21 O ATOM 417 CB MET A 29 3.347 5.889 -4.655 1.00 25.02 C ATOM 418 CG MET A 29 4.546 5.184 -5.274 1.00 22.14 C ATOM 419 SD MET A 29 4.581 3.415 -4.923 1.00 13.41 S ATOM 420 CE MET A 29 2.983 2.902 -5.549 1.00 55.14 C ATOM 0 H MET A 29 4.958 7.277 -3.413 1.00 62.03 H new ATOM 0 HA MET A 29 3.615 7.681 -5.833 1.00 72.41 H new ATOM 0 HB2 MET A 29 3.293 5.634 -3.597 1.00 25.02 H new ATOM 0 HB3 MET A 29 2.435 5.514 -5.120 1.00 25.02 H new ATOM 0 HG2 MET A 29 4.532 5.335 -6.353 1.00 22.14 H new ATOM 0 HG3 MET A 29 5.462 5.641 -4.900 1.00 22.14 H new ATOM 0 HE1 MET A 29 2.283 2.802 -4.720 1.00 55.14 H new ATOM 0 HE2 MET A 29 2.610 3.648 -6.251 1.00 55.14 H new ATOM 0 HE3 MET A 29 3.082 1.943 -6.058 1.00 55.14 H new ATOM 430 N LYS A 30 1.221 8.232 -5.507 1.00 12.11 N ATOM 431 CA LYS A 30 -0.119 8.804 -5.361 1.00 54.32 C ATOM 432 C LYS A 30 -1.087 7.833 -4.663 1.00 15.03 C ATOM 433 O LYS A 30 -0.970 6.610 -4.802 1.00 32.03 O ATOM 434 CB LYS A 30 -0.663 9.190 -6.741 1.00 32.10 C ATOM 435 CG LYS A 30 0.174 10.249 -7.456 1.00 71.00 C ATOM 436 CD LYS A 30 -0.274 10.455 -8.902 1.00 54.05 C ATOM 437 CE LYS A 30 -0.015 9.218 -9.762 1.00 51.42 C ATOM 438 NZ LYS A 30 -0.467 9.410 -11.165 1.00 63.02 N ATOM 0 H LYS A 30 1.480 8.020 -6.471 1.00 12.11 H new ATOM 0 HA LYS A 30 -0.040 9.691 -4.732 1.00 54.32 H new ATOM 0 HB2 LYS A 30 -0.714 8.297 -7.365 1.00 32.10 H new ATOM 0 HB3 LYS A 30 -1.682 9.559 -6.630 1.00 32.10 H new ATOM 0 HG2 LYS A 30 0.101 11.193 -6.916 1.00 71.00 H new ATOM 0 HG3 LYS A 30 1.223 9.953 -7.440 1.00 71.00 H new ATOM 0 HD2 LYS A 30 -1.337 10.694 -8.922 1.00 54.05 H new ATOM 0 HD3 LYS A 30 0.253 11.309 -9.327 1.00 54.05 H new ATOM 0 HE2 LYS A 30 1.050 8.987 -9.753 1.00 51.42 H new ATOM 0 HE3 LYS A 30 -0.531 8.361 -9.329 1.00 51.42 H new ATOM 0 HZ1 LYS A 30 -0.273 8.548 -11.713 1.00 63.02 H new ATOM 0 HZ2 LYS A 30 -1.488 9.605 -11.177 1.00 63.02 H new ATOM 0 HZ3 LYS A 30 0.044 10.211 -11.588 1.00 63.02 H new ATOM 452 N VAL A 31 -2.051 8.396 -3.935 1.00 21.40 N ATOM 453 CA VAL A 31 -3.060 7.616 -3.197 1.00 51.24 C ATOM 454 C VAL A 31 -3.698 6.516 -4.069 1.00 55.43 C ATOM 455 O VAL A 31 -3.849 5.373 -3.632 1.00 24.41 O ATOM 456 CB VAL A 31 -4.171 8.548 -2.643 1.00 21.10 C ATOM 457 CG1 VAL A 31 -5.267 7.753 -1.934 1.00 62.25 C ATOM 458 CG2 VAL A 31 -3.570 9.593 -1.702 1.00 52.25 C ATOM 0 H VAL A 31 -2.160 9.405 -3.836 1.00 21.40 H new ATOM 0 HA VAL A 31 -2.542 7.131 -2.370 1.00 51.24 H new ATOM 0 HB VAL A 31 -4.630 9.060 -3.489 1.00 21.10 H new ATOM 0 HG11 VAL A 31 -6.028 8.437 -1.559 1.00 62.25 H new ATOM 0 HG12 VAL A 31 -5.722 7.054 -2.636 1.00 62.25 H new ATOM 0 HG13 VAL A 31 -4.834 7.200 -1.101 1.00 62.25 H new ATOM 0 HG21 VAL A 31 -4.362 10.239 -1.322 1.00 52.25 H new ATOM 0 HG22 VAL A 31 -3.079 9.092 -0.868 1.00 52.25 H new ATOM 0 HG23 VAL A 31 -2.840 10.194 -2.244 1.00 52.25 H new ATOM 468 N ALA A 32 -4.051 6.866 -5.305 1.00 3.05 N ATOM 469 CA ALA A 32 -4.654 5.909 -6.243 1.00 22.40 C ATOM 470 C ALA A 32 -3.717 4.730 -6.549 1.00 33.13 C ATOM 471 O ALA A 32 -4.157 3.580 -6.641 1.00 41.42 O ATOM 472 CB ALA A 32 -5.040 6.615 -7.536 1.00 21.41 C ATOM 0 H ALA A 32 -3.931 7.805 -5.684 1.00 3.05 H new ATOM 0 HA ALA A 32 -5.547 5.504 -5.766 1.00 22.40 H new ATOM 0 HB1 ALA A 32 -5.486 5.896 -8.224 1.00 21.41 H new ATOM 0 HB2 ALA A 32 -5.760 7.404 -7.319 1.00 21.41 H new ATOM 0 HB3 ALA A 32 -4.151 7.050 -7.992 1.00 21.41 H new ATOM 478 N GLU A 33 -2.426 5.020 -6.694 1.00 3.34 N ATOM 479 CA GLU A 33 -1.433 3.988 -7.014 1.00 74.43 C ATOM 480 C GLU A 33 -1.246 3.015 -5.843 1.00 70.31 C ATOM 481 O GLU A 33 -1.074 1.813 -6.040 1.00 52.12 O ATOM 482 CB GLU A 33 -0.087 4.628 -7.386 1.00 42.20 C ATOM 483 CG GLU A 33 -0.195 5.758 -8.409 1.00 53.33 C ATOM 484 CD GLU A 33 -1.005 5.380 -9.642 1.00 31.12 C ATOM 485 OE1 GLU A 33 -0.509 4.588 -10.471 1.00 72.23 O ATOM 486 OE2 GLU A 33 -2.143 5.883 -9.794 1.00 5.12 O ATOM 0 H GLU A 33 -2.040 5.959 -6.596 1.00 3.34 H new ATOM 0 HA GLU A 33 -1.805 3.426 -7.870 1.00 74.43 H new ATOM 0 HB2 GLU A 33 0.381 5.015 -6.481 1.00 42.20 H new ATOM 0 HB3 GLU A 33 0.573 3.856 -7.782 1.00 42.20 H new ATOM 0 HG2 GLU A 33 -0.653 6.626 -7.934 1.00 53.33 H new ATOM 0 HG3 GLU A 33 0.807 6.055 -8.718 1.00 53.33 H new ATOM 493 N LEU A 34 -1.294 3.544 -4.622 1.00 75.43 N ATOM 494 CA LEU A 34 -1.226 2.713 -3.416 1.00 63.52 C ATOM 495 C LEU A 34 -2.413 1.737 -3.367 1.00 64.25 C ATOM 496 O LEU A 34 -2.249 0.544 -3.104 1.00 71.22 O ATOM 497 CB LEU A 34 -1.219 3.597 -2.159 1.00 53.10 C ATOM 498 CG LEU A 34 -0.057 4.602 -2.060 1.00 71.24 C ATOM 499 CD1 LEU A 34 -0.153 5.407 -0.765 1.00 71.11 C ATOM 500 CD2 LEU A 34 1.291 3.890 -2.156 1.00 43.24 C ATOM 0 H LEU A 34 -1.380 4.544 -4.439 1.00 75.43 H new ATOM 0 HA LEU A 34 -0.301 2.137 -3.447 1.00 63.52 H new ATOM 0 HB2 LEU A 34 -2.158 4.149 -2.120 1.00 53.10 H new ATOM 0 HB3 LEU A 34 -1.192 2.950 -1.282 1.00 53.10 H new ATOM 0 HG LEU A 34 -0.133 5.292 -2.900 1.00 71.24 H new ATOM 0 HD11 LEU A 34 0.677 6.112 -0.713 1.00 71.11 H new ATOM 0 HD12 LEU A 34 -1.096 5.954 -0.746 1.00 71.11 H new ATOM 0 HD13 LEU A 34 -0.108 4.730 0.088 1.00 71.11 H new ATOM 0 HD21 LEU A 34 2.095 4.622 -2.083 1.00 43.24 H new ATOM 0 HD22 LEU A 34 1.381 3.170 -1.342 1.00 43.24 H new ATOM 0 HD23 LEU A 34 1.360 3.369 -3.111 1.00 43.24 H new ATOM 512 N LYS A 35 -3.613 2.252 -3.639 1.00 63.11 N ATOM 513 CA LYS A 35 -4.818 1.417 -3.697 1.00 63.13 C ATOM 514 C LYS A 35 -4.744 0.404 -4.853 1.00 63.42 C ATOM 515 O LYS A 35 -5.315 -0.687 -4.776 1.00 5.24 O ATOM 516 CB LYS A 35 -6.072 2.291 -3.844 1.00 25.34 C ATOM 517 CG LYS A 35 -6.276 3.264 -2.685 1.00 52.34 C ATOM 518 CD LYS A 35 -7.590 4.038 -2.800 1.00 33.33 C ATOM 519 CE LYS A 35 -7.771 5.012 -1.642 1.00 71.30 C ATOM 520 NZ LYS A 35 -9.087 5.707 -1.694 1.00 24.42 N ATOM 0 H LYS A 35 -3.778 3.242 -3.823 1.00 63.11 H new ATOM 0 HA LYS A 35 -4.879 0.861 -2.762 1.00 63.13 H new ATOM 0 HB2 LYS A 35 -6.005 2.855 -4.774 1.00 25.34 H new ATOM 0 HB3 LYS A 35 -6.947 1.646 -3.925 1.00 25.34 H new ATOM 0 HG2 LYS A 35 -6.263 2.713 -1.745 1.00 52.34 H new ATOM 0 HG3 LYS A 35 -5.444 3.968 -2.654 1.00 52.34 H new ATOM 0 HD2 LYS A 35 -7.609 4.585 -3.743 1.00 33.33 H new ATOM 0 HD3 LYS A 35 -8.425 3.338 -2.821 1.00 33.33 H new ATOM 0 HE2 LYS A 35 -7.683 4.473 -0.699 1.00 71.30 H new ATOM 0 HE3 LYS A 35 -6.970 5.751 -1.662 1.00 71.30 H new ATOM 0 HZ1 LYS A 35 -9.167 6.359 -0.888 1.00 24.42 H new ATOM 0 HZ2 LYS A 35 -9.162 6.243 -2.582 1.00 24.42 H new ATOM 0 HZ3 LYS A 35 -9.853 5.005 -1.648 1.00 24.42 H new ATOM 534 N GLN A 36 -4.026 0.770 -5.915 1.00 32.43 N ATOM 535 CA GLN A 36 -3.839 -0.111 -7.072 1.00 13.21 C ATOM 536 C GLN A 36 -3.103 -1.404 -6.677 1.00 12.54 C ATOM 537 O GLN A 36 -3.414 -2.480 -7.181 1.00 11.15 O ATOM 538 CB GLN A 36 -3.079 0.625 -8.190 1.00 62.22 C ATOM 539 CG GLN A 36 -2.913 -0.184 -9.476 1.00 32.14 C ATOM 540 CD GLN A 36 -4.240 -0.599 -10.101 1.00 11.41 C ATOM 541 OE1 GLN A 36 -5.254 0.083 -9.967 1.00 14.01 O ATOM 542 NE2 GLN A 36 -4.244 -1.721 -10.796 1.00 3.43 N ATOM 0 H GLN A 36 -3.562 1.674 -6.000 1.00 32.43 H new ATOM 0 HA GLN A 36 -4.825 -0.390 -7.445 1.00 13.21 H new ATOM 0 HB2 GLN A 36 -3.605 1.551 -8.422 1.00 62.22 H new ATOM 0 HB3 GLN A 36 -2.092 0.904 -7.820 1.00 62.22 H new ATOM 0 HG2 GLN A 36 -2.348 0.405 -10.198 1.00 32.14 H new ATOM 0 HG3 GLN A 36 -2.325 -1.076 -9.263 1.00 32.14 H new ATOM 0 HE21 GLN A 36 -3.387 -2.266 -10.890 1.00 3.43 H new ATOM 0 HE22 GLN A 36 -5.104 -2.043 -11.239 1.00 3.43 H new ATOM 551 N GLU A 37 -2.134 -1.300 -5.768 1.00 51.12 N ATOM 552 CA GLU A 37 -1.434 -2.489 -5.265 1.00 44.33 C ATOM 553 C GLU A 37 -2.238 -3.198 -4.161 1.00 2.52 C ATOM 554 O GLU A 37 -2.155 -4.420 -4.007 1.00 22.33 O ATOM 555 CB GLU A 37 -0.026 -2.130 -4.767 1.00 72.13 C ATOM 556 CG GLU A 37 0.913 -1.674 -5.884 1.00 40.52 C ATOM 557 CD GLU A 37 2.372 -1.611 -5.452 1.00 54.12 C ATOM 558 OE1 GLU A 37 2.995 -2.683 -5.306 1.00 1.42 O ATOM 559 OE2 GLU A 37 2.901 -0.494 -5.277 1.00 12.23 O ATOM 0 H GLU A 37 -1.816 -0.418 -5.367 1.00 51.12 H new ATOM 0 HA GLU A 37 -1.336 -3.184 -6.099 1.00 44.33 H new ATOM 0 HB2 GLU A 37 -0.103 -1.339 -4.021 1.00 72.13 H new ATOM 0 HB3 GLU A 37 0.408 -2.997 -4.269 1.00 72.13 H new ATOM 0 HG2 GLU A 37 0.820 -2.356 -6.729 1.00 40.52 H new ATOM 0 HG3 GLU A 37 0.601 -0.690 -6.233 1.00 40.52 H new ATOM 566 N LEU A 38 -3.023 -2.435 -3.398 1.00 31.13 N ATOM 567 CA LEU A 38 -3.917 -3.023 -2.387 1.00 44.25 C ATOM 568 C LEU A 38 -4.911 -4.008 -3.023 1.00 3.33 C ATOM 569 O LEU A 38 -5.001 -5.167 -2.611 1.00 33.50 O ATOM 570 CB LEU A 38 -4.690 -1.928 -1.638 1.00 14.41 C ATOM 571 CG LEU A 38 -3.851 -1.032 -0.710 1.00 32.13 C ATOM 572 CD1 LEU A 38 -4.709 0.084 -0.124 1.00 53.21 C ATOM 573 CD2 LEU A 38 -3.210 -1.853 0.407 1.00 34.41 C ATOM 0 H LEU A 38 -3.061 -1.417 -3.456 1.00 31.13 H new ATOM 0 HA LEU A 38 -3.291 -3.567 -1.680 1.00 44.25 H new ATOM 0 HB2 LEU A 38 -5.187 -1.294 -2.372 1.00 14.41 H new ATOM 0 HB3 LEU A 38 -5.472 -2.402 -1.045 1.00 14.41 H new ATOM 0 HG LEU A 38 -3.054 -0.583 -1.303 1.00 32.13 H new ATOM 0 HD11 LEU A 38 -4.099 0.707 0.530 1.00 53.21 H new ATOM 0 HD12 LEU A 38 -5.115 0.693 -0.932 1.00 53.21 H new ATOM 0 HD13 LEU A 38 -5.528 -0.350 0.450 1.00 53.21 H new ATOM 0 HD21 LEU A 38 -2.622 -1.197 1.049 1.00 34.41 H new ATOM 0 HD22 LEU A 38 -3.989 -2.336 0.997 1.00 34.41 H new ATOM 0 HD23 LEU A 38 -2.560 -2.613 -0.027 1.00 34.41 H new ATOM 585 N LYS A 39 -5.649 -3.540 -4.032 1.00 31.23 N ATOM 586 CA LYS A 39 -6.641 -4.372 -4.727 1.00 54.22 C ATOM 587 C LYS A 39 -6.009 -5.668 -5.276 1.00 13.11 C ATOM 588 O LYS A 39 -6.629 -6.732 -5.250 1.00 14.14 O ATOM 589 CB LYS A 39 -7.294 -3.580 -5.874 1.00 33.21 C ATOM 590 CG LYS A 39 -6.330 -3.238 -7.006 1.00 51.13 C ATOM 591 CD LYS A 39 -6.973 -2.382 -8.096 1.00 2.30 C ATOM 592 CE LYS A 39 -7.382 -1.006 -7.581 1.00 12.11 C ATOM 593 NZ LYS A 39 -7.709 -0.077 -8.693 1.00 13.00 N ATOM 0 H LYS A 39 -5.580 -2.587 -4.389 1.00 31.23 H new ATOM 0 HA LYS A 39 -7.405 -4.650 -4.001 1.00 54.22 H new ATOM 0 HB2 LYS A 39 -8.124 -4.159 -6.278 1.00 33.21 H new ATOM 0 HB3 LYS A 39 -7.714 -2.657 -5.474 1.00 33.21 H new ATOM 0 HG2 LYS A 39 -5.469 -2.709 -6.596 1.00 51.13 H new ATOM 0 HG3 LYS A 39 -5.956 -4.161 -7.449 1.00 51.13 H new ATOM 0 HD2 LYS A 39 -6.274 -2.265 -8.924 1.00 2.30 H new ATOM 0 HD3 LYS A 39 -7.850 -2.896 -8.490 1.00 2.30 H new ATOM 0 HE2 LYS A 39 -8.246 -1.106 -6.924 1.00 12.11 H new ATOM 0 HE3 LYS A 39 -6.573 -0.587 -6.982 1.00 12.11 H new ATOM 0 HZ1 LYS A 39 -8.142 0.787 -8.308 1.00 13.00 H new ATOM 0 HZ2 LYS A 39 -6.839 0.171 -9.206 1.00 13.00 H new ATOM 0 HZ3 LYS A 39 -8.376 -0.537 -9.345 1.00 13.00 H new ATOM 607 N LEU A 40 -4.769 -5.570 -5.757 1.00 53.42 N ATOM 608 CA LEU A 40 -4.059 -6.722 -6.327 1.00 54.55 C ATOM 609 C LEU A 40 -3.696 -7.763 -5.255 1.00 65.51 C ATOM 610 O LEU A 40 -3.606 -8.957 -5.544 1.00 1.53 O ATOM 611 CB LEU A 40 -2.784 -6.260 -7.051 1.00 3.01 C ATOM 612 CG LEU A 40 -3.008 -5.354 -8.277 1.00 45.11 C ATOM 613 CD1 LEU A 40 -1.672 -4.924 -8.888 1.00 34.24 C ATOM 614 CD2 LEU A 40 -3.877 -6.059 -9.318 1.00 31.32 C ATOM 0 H LEU A 40 -4.232 -4.703 -5.764 1.00 53.42 H new ATOM 0 HA LEU A 40 -4.734 -7.195 -7.040 1.00 54.55 H new ATOM 0 HB2 LEU A 40 -2.155 -5.727 -6.338 1.00 3.01 H new ATOM 0 HB3 LEU A 40 -2.228 -7.142 -7.370 1.00 3.01 H new ATOM 0 HG LEU A 40 -3.532 -4.458 -7.945 1.00 45.11 H new ATOM 0 HD11 LEU A 40 -1.856 -4.285 -9.752 1.00 34.24 H new ATOM 0 HD12 LEU A 40 -1.093 -4.374 -8.146 1.00 34.24 H new ATOM 0 HD13 LEU A 40 -1.114 -5.807 -9.201 1.00 34.24 H new ATOM 0 HD21 LEU A 40 -4.023 -5.402 -10.175 1.00 31.32 H new ATOM 0 HD22 LEU A 40 -3.384 -6.975 -9.643 1.00 31.32 H new ATOM 0 HD23 LEU A 40 -4.844 -6.303 -8.879 1.00 31.32 H new ATOM 626 N ARG A 41 -3.485 -7.311 -4.019 1.00 54.14 N ATOM 627 CA ARG A 41 -3.085 -8.209 -2.924 1.00 52.41 C ATOM 628 C ARG A 41 -4.242 -8.476 -1.940 1.00 4.13 C ATOM 629 O ARG A 41 -4.011 -8.843 -0.788 1.00 43.14 O ATOM 630 CB ARG A 41 -1.877 -7.622 -2.180 1.00 23.55 C ATOM 631 CG ARG A 41 -0.674 -7.356 -3.086 1.00 43.41 C ATOM 632 CD ARG A 41 0.589 -7.051 -2.287 1.00 71.44 C ATOM 633 NE ARG A 41 0.414 -5.929 -1.372 1.00 41.11 N ATOM 634 CZ ARG A 41 1.213 -5.674 -0.372 1.00 3.14 C ATOM 635 NH1 ARG A 41 2.248 -6.415 -0.147 1.00 43.25 N ATOM 636 NH2 ARG A 41 0.976 -4.675 0.402 1.00 62.22 N ATOM 0 H ARG A 41 -3.583 -6.333 -3.747 1.00 54.14 H new ATOM 0 HA ARG A 41 -2.810 -9.167 -3.366 1.00 52.41 H new ATOM 0 HB2 ARG A 41 -2.174 -6.689 -1.700 1.00 23.55 H new ATOM 0 HB3 ARG A 41 -1.580 -8.308 -1.387 1.00 23.55 H new ATOM 0 HG2 ARG A 41 -0.500 -8.225 -3.721 1.00 43.41 H new ATOM 0 HG3 ARG A 41 -0.896 -6.518 -3.746 1.00 43.41 H new ATOM 0 HD2 ARG A 41 0.879 -7.936 -1.720 1.00 71.44 H new ATOM 0 HD3 ARG A 41 1.406 -6.831 -2.975 1.00 71.44 H new ATOM 0 HE ARG A 41 -0.380 -5.307 -1.522 1.00 41.11 H new ATOM 0 HH11 ARG A 41 2.448 -7.210 -0.754 1.00 43.25 H new ATOM 0 HH12 ARG A 41 2.865 -6.205 0.638 1.00 43.25 H new ATOM 0 HH21 ARG A 41 0.163 -4.082 0.235 1.00 62.22 H new ATOM 0 HH22 ARG A 41 1.601 -4.476 1.183 1.00 62.22 H new ATOM 650 N SER A 42 -5.486 -8.298 -2.408 1.00 20.31 N ATOM 651 CA SER A 42 -6.694 -8.597 -1.603 1.00 40.13 C ATOM 652 C SER A 42 -6.783 -7.715 -0.346 1.00 35.33 C ATOM 653 O SER A 42 -7.362 -8.106 0.674 1.00 60.02 O ATOM 654 CB SER A 42 -6.717 -10.084 -1.207 1.00 22.14 C ATOM 655 OG SER A 42 -7.915 -10.433 -0.524 1.00 4.33 O ATOM 0 H SER A 42 -5.689 -7.947 -3.344 1.00 20.31 H new ATOM 0 HA SER A 42 -7.561 -8.374 -2.224 1.00 40.13 H new ATOM 0 HB2 SER A 42 -6.617 -10.699 -2.101 1.00 22.14 H new ATOM 0 HB3 SER A 42 -5.859 -10.304 -0.571 1.00 22.14 H new ATOM 0 HG SER A 42 -8.141 -9.730 0.120 1.00 4.33 H new ATOM 661 N LEU A 43 -6.221 -6.517 -0.434 1.00 23.13 N ATOM 662 CA LEU A 43 -6.237 -5.552 0.670 1.00 20.32 C ATOM 663 C LEU A 43 -7.324 -4.478 0.456 1.00 20.11 C ATOM 664 O LEU A 43 -7.635 -4.126 -0.684 1.00 42.41 O ATOM 665 CB LEU A 43 -4.855 -4.890 0.788 1.00 10.11 C ATOM 666 CG LEU A 43 -3.719 -5.812 1.264 1.00 11.02 C ATOM 667 CD1 LEU A 43 -2.355 -5.177 0.995 1.00 32.01 C ATOM 668 CD2 LEU A 43 -3.886 -6.126 2.748 1.00 74.40 C ATOM 0 H LEU A 43 -5.741 -6.182 -1.269 1.00 23.13 H new ATOM 0 HA LEU A 43 -6.470 -6.083 1.593 1.00 20.32 H new ATOM 0 HB2 LEU A 43 -4.583 -4.480 -0.185 1.00 10.11 H new ATOM 0 HB3 LEU A 43 -4.931 -4.050 1.478 1.00 10.11 H new ATOM 0 HG LEU A 43 -3.770 -6.745 0.702 1.00 11.02 H new ATOM 0 HD11 LEU A 43 -1.567 -5.847 1.340 1.00 32.01 H new ATOM 0 HD12 LEU A 43 -2.240 -5.002 -0.075 1.00 32.01 H new ATOM 0 HD13 LEU A 43 -2.284 -4.229 1.528 1.00 32.01 H new ATOM 0 HD21 LEU A 43 -3.077 -6.779 3.075 1.00 74.40 H new ATOM 0 HD22 LEU A 43 -3.858 -5.199 3.321 1.00 74.40 H new ATOM 0 HD23 LEU A 43 -4.842 -6.624 2.909 1.00 74.40 H new ATOM 680 N PRO A 44 -7.920 -3.941 1.542 1.00 31.43 N ATOM 681 CA PRO A 44 -8.964 -2.903 1.438 1.00 22.33 C ATOM 682 C PRO A 44 -8.422 -1.548 0.943 1.00 2.44 C ATOM 683 O PRO A 44 -7.421 -1.034 1.457 1.00 32.43 O ATOM 684 CB PRO A 44 -9.495 -2.789 2.876 1.00 44.35 C ATOM 685 CG PRO A 44 -8.356 -3.228 3.730 1.00 55.33 C ATOM 686 CD PRO A 44 -7.641 -4.301 2.948 1.00 1.11 C ATOM 0 HA PRO A 44 -9.726 -3.170 0.706 1.00 22.33 H new ATOM 0 HB2 PRO A 44 -9.795 -1.767 3.109 1.00 44.35 H new ATOM 0 HB3 PRO A 44 -10.371 -3.420 3.027 1.00 44.35 H new ATOM 0 HG2 PRO A 44 -7.689 -2.395 3.949 1.00 55.33 H new ATOM 0 HG3 PRO A 44 -8.711 -3.613 4.686 1.00 55.33 H new ATOM 0 HD2 PRO A 44 -6.571 -4.306 3.157 1.00 1.11 H new ATOM 0 HD3 PRO A 44 -8.018 -5.294 3.191 1.00 1.11 H new ATOM 694 N VAL A 45 -9.089 -0.980 -0.062 1.00 21.53 N ATOM 695 CA VAL A 45 -8.695 0.318 -0.626 1.00 52.33 C ATOM 696 C VAL A 45 -9.105 1.483 0.292 1.00 2.51 C ATOM 697 O VAL A 45 -8.542 2.575 0.213 1.00 35.34 O ATOM 698 CB VAL A 45 -9.308 0.533 -2.033 1.00 52.51 C ATOM 699 CG1 VAL A 45 -8.810 -0.537 -3.000 1.00 11.34 C ATOM 700 CG2 VAL A 45 -10.836 0.550 -1.967 1.00 21.02 C ATOM 0 H VAL A 45 -9.907 -1.397 -0.505 1.00 21.53 H new ATOM 0 HA VAL A 45 -7.608 0.304 -0.711 1.00 52.33 H new ATOM 0 HB VAL A 45 -8.983 1.505 -2.405 1.00 52.51 H new ATOM 0 HG11 VAL A 45 -9.250 -0.372 -3.984 1.00 11.34 H new ATOM 0 HG12 VAL A 45 -7.724 -0.483 -3.074 1.00 11.34 H new ATOM 0 HG13 VAL A 45 -9.100 -1.522 -2.634 1.00 11.34 H new ATOM 0 HG21 VAL A 45 -11.242 0.702 -2.967 1.00 21.02 H new ATOM 0 HG22 VAL A 45 -11.194 -0.401 -1.571 1.00 21.02 H new ATOM 0 HG23 VAL A 45 -11.163 1.360 -1.316 1.00 21.02 H new ATOM 710 N SER A 46 -10.090 1.237 1.157 1.00 62.34 N ATOM 711 CA SER A 46 -10.567 2.245 2.120 1.00 53.22 C ATOM 712 C SER A 46 -9.464 2.664 3.105 1.00 3.32 C ATOM 713 O SER A 46 -9.160 1.937 4.053 1.00 72.10 O ATOM 714 CB SER A 46 -11.772 1.701 2.906 1.00 12.22 C ATOM 715 OG SER A 46 -12.189 2.602 3.925 1.00 33.03 O ATOM 0 H SER A 46 -10.579 0.344 1.214 1.00 62.34 H new ATOM 0 HA SER A 46 -10.863 3.124 1.548 1.00 53.22 H new ATOM 0 HB2 SER A 46 -12.600 1.518 2.221 1.00 12.22 H new ATOM 0 HB3 SER A 46 -11.511 0.742 3.353 1.00 12.22 H new ATOM 0 HG SER A 46 -12.957 2.224 4.402 1.00 33.03 H new ATOM 721 N GLY A 47 -8.859 3.826 2.869 1.00 55.13 N ATOM 722 CA GLY A 47 -7.836 4.336 3.778 1.00 4.13 C ATOM 723 C GLY A 47 -7.190 5.647 3.319 1.00 23.13 C ATOM 724 O GLY A 47 -7.157 5.954 2.126 1.00 55.43 O ATOM 0 H GLY A 47 -9.056 4.425 2.067 1.00 55.13 H new ATOM 0 HA2 GLY A 47 -8.282 4.488 4.761 1.00 4.13 H new ATOM 0 HA3 GLY A 47 -7.058 3.581 3.893 1.00 4.13 H new ATOM 728 N THR A 48 -6.683 6.426 4.277 1.00 22.10 N ATOM 729 CA THR A 48 -5.921 7.653 3.971 1.00 25.41 C ATOM 730 C THR A 48 -4.496 7.312 3.514 1.00 72.13 C ATOM 731 O THR A 48 -4.091 6.153 3.558 1.00 65.25 O ATOM 732 CB THR A 48 -5.829 8.585 5.201 1.00 23.33 C ATOM 733 OG1 THR A 48 -5.031 7.971 6.224 1.00 51.24 O ATOM 734 CG2 THR A 48 -7.216 8.903 5.756 1.00 43.11 C ATOM 0 H THR A 48 -6.783 6.234 5.274 1.00 22.10 H new ATOM 0 HA THR A 48 -6.456 8.164 3.171 1.00 25.41 H new ATOM 0 HB THR A 48 -5.362 9.517 4.883 1.00 23.33 H new ATOM 0 HG1 THR A 48 -4.976 8.568 6.999 1.00 51.24 H new ATOM 0 HG21 THR A 48 -7.120 9.560 6.620 1.00 43.11 H new ATOM 0 HG22 THR A 48 -7.810 9.398 4.988 1.00 43.11 H new ATOM 0 HG23 THR A 48 -7.709 7.978 6.056 1.00 43.11 H new ATOM 742 N LYS A 49 -3.731 8.321 3.087 1.00 23.34 N ATOM 743 CA LYS A 49 -2.351 8.104 2.617 1.00 12.40 C ATOM 744 C LYS A 49 -1.539 7.264 3.626 1.00 65.43 C ATOM 745 O LYS A 49 -0.903 6.273 3.257 1.00 41.12 O ATOM 746 CB LYS A 49 -1.656 9.453 2.375 1.00 1.01 C ATOM 747 CG LYS A 49 -0.257 9.340 1.764 1.00 42.45 C ATOM 748 CD LYS A 49 -0.294 8.753 0.354 1.00 52.24 C ATOM 749 CE LYS A 49 1.099 8.673 -0.270 1.00 75.35 C ATOM 750 NZ LYS A 49 1.711 10.016 -0.454 1.00 63.44 N ATOM 0 H LYS A 49 -4.038 9.293 3.055 1.00 23.34 H new ATOM 0 HA LYS A 49 -2.399 7.551 1.679 1.00 12.40 H new ATOM 0 HB2 LYS A 49 -2.280 10.057 1.716 1.00 1.01 H new ATOM 0 HB3 LYS A 49 -1.584 9.987 3.323 1.00 1.01 H new ATOM 0 HG2 LYS A 49 0.206 10.326 1.734 1.00 42.45 H new ATOM 0 HG3 LYS A 49 0.367 8.714 2.401 1.00 42.45 H new ATOM 0 HD2 LYS A 49 -0.734 7.756 0.388 1.00 52.24 H new ATOM 0 HD3 LYS A 49 -0.939 9.365 -0.277 1.00 52.24 H new ATOM 0 HE2 LYS A 49 1.745 8.065 0.364 1.00 75.35 H new ATOM 0 HE3 LYS A 49 1.035 8.170 -1.235 1.00 75.35 H new ATOM 0 HZ1 LYS A 49 2.680 9.909 -0.816 1.00 63.44 H new ATOM 0 HZ2 LYS A 49 1.146 10.565 -1.133 1.00 63.44 H new ATOM 0 HZ3 LYS A 49 1.736 10.514 0.459 1.00 63.44 H new ATOM 764 N THR A 50 -1.583 7.661 4.900 1.00 70.41 N ATOM 765 CA THR A 50 -0.912 6.914 5.980 1.00 2.30 C ATOM 766 C THR A 50 -1.421 5.468 6.058 1.00 23.34 C ATOM 767 O THR A 50 -0.633 4.517 6.072 1.00 52.23 O ATOM 768 CB THR A 50 -1.128 7.588 7.360 1.00 61.13 C ATOM 769 OG1 THR A 50 -0.657 8.947 7.327 1.00 52.42 O ATOM 770 CG2 THR A 50 -0.406 6.826 8.469 1.00 42.41 C ATOM 0 H THR A 50 -2.076 8.497 5.215 1.00 70.41 H new ATOM 0 HA THR A 50 0.151 6.915 5.741 1.00 2.30 H new ATOM 0 HB THR A 50 -2.197 7.575 7.572 1.00 61.13 H new ATOM 0 HG1 THR A 50 -0.800 9.364 8.202 1.00 52.42 H new ATOM 0 HG21 THR A 50 -0.577 7.324 9.423 1.00 42.41 H new ATOM 0 HG22 THR A 50 -0.788 5.806 8.518 1.00 42.41 H new ATOM 0 HG23 THR A 50 0.663 6.803 8.258 1.00 42.41 H new ATOM 778 N GLU A 51 -2.746 5.319 6.092 1.00 13.44 N ATOM 779 CA GLU A 51 -3.393 4.003 6.173 1.00 64.30 C ATOM 780 C GLU A 51 -2.917 3.064 5.056 1.00 60.11 C ATOM 781 O GLU A 51 -2.582 1.906 5.304 1.00 34.11 O ATOM 782 CB GLU A 51 -4.919 4.164 6.084 1.00 33.33 C ATOM 783 CG GLU A 51 -5.531 4.995 7.207 1.00 2.31 C ATOM 784 CD GLU A 51 -5.560 4.258 8.533 1.00 63.42 C ATOM 785 OE1 GLU A 51 -6.507 3.472 8.757 1.00 21.54 O ATOM 786 OE2 GLU A 51 -4.646 4.460 9.356 1.00 60.13 O ATOM 0 H GLU A 51 -3.400 6.101 6.064 1.00 13.44 H new ATOM 0 HA GLU A 51 -3.117 3.560 7.130 1.00 64.30 H new ATOM 0 HB2 GLU A 51 -5.168 4.626 5.129 1.00 33.33 H new ATOM 0 HB3 GLU A 51 -5.377 3.175 6.089 1.00 33.33 H new ATOM 0 HG2 GLU A 51 -4.963 5.918 7.322 1.00 2.31 H new ATOM 0 HG3 GLU A 51 -6.547 5.278 6.931 1.00 2.31 H new ATOM 793 N LEU A 52 -2.887 3.576 3.828 1.00 3.12 N ATOM 794 CA LEU A 52 -2.491 2.780 2.661 1.00 54.55 C ATOM 795 C LEU A 52 -1.032 2.309 2.775 1.00 24.13 C ATOM 796 O LEU A 52 -0.734 1.131 2.577 1.00 3.54 O ATOM 797 CB LEU A 52 -2.674 3.591 1.371 1.00 43.23 C ATOM 798 CG LEU A 52 -4.062 4.223 1.178 1.00 73.32 C ATOM 799 CD1 LEU A 52 -4.133 4.957 -0.153 1.00 0.41 C ATOM 800 CD2 LEU A 52 -5.163 3.175 1.270 1.00 64.55 C ATOM 0 H LEU A 52 -3.133 4.542 3.611 1.00 3.12 H new ATOM 0 HA LEU A 52 -3.135 1.901 2.628 1.00 54.55 H new ATOM 0 HB2 LEU A 52 -1.927 4.384 1.352 1.00 43.23 H new ATOM 0 HB3 LEU A 52 -2.469 2.940 0.521 1.00 43.23 H new ATOM 0 HG LEU A 52 -4.217 4.943 1.982 1.00 73.32 H new ATOM 0 HD11 LEU A 52 -5.123 5.398 -0.273 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -3.380 5.744 -0.175 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -3.948 4.255 -0.966 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -6.133 3.653 1.129 1.00 64.55 H new ATOM 0 HD22 LEU A 52 -5.014 2.422 0.496 1.00 64.55 H new ATOM 0 HD23 LEU A 52 -5.132 2.699 2.250 1.00 64.55 H new ATOM 812 N ILE A 53 -0.132 3.238 3.100 1.00 32.24 N ATOM 813 CA ILE A 53 1.298 2.925 3.234 1.00 1.11 C ATOM 814 C ILE A 53 1.555 1.849 4.305 1.00 22.12 C ATOM 815 O ILE A 53 2.285 0.883 4.067 1.00 33.22 O ATOM 816 CB ILE A 53 2.123 4.195 3.572 1.00 25.21 C ATOM 817 CG1 ILE A 53 2.004 5.229 2.434 1.00 61.00 C ATOM 818 CG2 ILE A 53 3.589 3.839 3.832 1.00 15.24 C ATOM 819 CD1 ILE A 53 2.744 6.525 2.703 1.00 2.41 C ATOM 0 H ILE A 53 -0.365 4.215 3.276 1.00 32.24 H new ATOM 0 HA ILE A 53 1.620 2.535 2.269 1.00 1.11 H new ATOM 0 HB ILE A 53 1.719 4.636 4.483 1.00 25.21 H new ATOM 0 HG12 ILE A 53 2.386 4.788 1.514 1.00 61.00 H new ATOM 0 HG13 ILE A 53 0.950 5.451 2.267 1.00 61.00 H new ATOM 0 HG21 ILE A 53 4.147 4.745 4.067 1.00 15.24 H new ATOM 0 HG22 ILE A 53 3.652 3.146 4.671 1.00 15.24 H new ATOM 0 HG23 ILE A 53 4.013 3.372 2.943 1.00 15.24 H new ATOM 0 HD11 ILE A 53 2.613 7.201 1.858 1.00 2.41 H new ATOM 0 HD12 ILE A 53 2.346 6.991 3.605 1.00 2.41 H new ATOM 0 HD13 ILE A 53 3.805 6.316 2.840 1.00 2.41 H new ATOM 831 N GLU A 54 0.957 2.015 5.485 1.00 41.34 N ATOM 832 CA GLU A 54 1.128 1.041 6.569 1.00 23.41 C ATOM 833 C GLU A 54 0.439 -0.292 6.237 1.00 4.11 C ATOM 834 O GLU A 54 0.969 -1.361 6.532 1.00 73.20 O ATOM 835 CB GLU A 54 0.603 1.600 7.901 1.00 75.44 C ATOM 836 CG GLU A 54 1.320 2.868 8.358 1.00 53.05 C ATOM 837 CD GLU A 54 1.125 3.153 9.841 1.00 62.02 C ATOM 838 OE1 GLU A 54 0.132 3.806 10.213 1.00 51.31 O ATOM 839 OE2 GLU A 54 1.974 2.716 10.650 1.00 45.24 O ATOM 0 H GLU A 54 0.355 2.806 5.716 1.00 41.34 H new ATOM 0 HA GLU A 54 2.196 0.852 6.673 1.00 23.41 H new ATOM 0 HB2 GLU A 54 -0.462 1.811 7.802 1.00 75.44 H new ATOM 0 HB3 GLU A 54 0.707 0.836 8.672 1.00 75.44 H new ATOM 0 HG2 GLU A 54 2.385 2.774 8.148 1.00 53.05 H new ATOM 0 HG3 GLU A 54 0.955 3.716 7.778 1.00 53.05 H new ATOM 846 N ARG A 55 -0.731 -0.220 5.606 1.00 15.40 N ATOM 847 CA ARG A 55 -1.468 -1.419 5.185 1.00 73.33 C ATOM 848 C ARG A 55 -0.661 -2.235 4.159 1.00 24.35 C ATOM 849 O ARG A 55 -0.585 -3.463 4.243 1.00 35.41 O ATOM 850 CB ARG A 55 -2.826 -1.013 4.603 1.00 73.11 C ATOM 851 CG ARG A 55 -3.707 -2.182 4.176 1.00 13.21 C ATOM 852 CD ARG A 55 -5.108 -1.706 3.803 1.00 2.04 C ATOM 853 NE ARG A 55 -5.777 -1.061 4.936 1.00 41.13 N ATOM 854 CZ ARG A 55 -6.643 -0.088 4.837 1.00 32.55 C ATOM 855 NH1 ARG A 55 -7.021 0.353 3.679 1.00 12.11 N ATOM 856 NH2 ARG A 55 -7.143 0.430 5.908 1.00 71.34 N ATOM 0 H ARG A 55 -1.194 0.658 5.372 1.00 15.40 H new ATOM 0 HA ARG A 55 -1.628 -2.052 6.058 1.00 73.33 H new ATOM 0 HB2 ARG A 55 -3.363 -0.422 5.345 1.00 73.11 H new ATOM 0 HB3 ARG A 55 -2.659 -0.367 3.741 1.00 73.11 H new ATOM 0 HG2 ARG A 55 -3.254 -2.691 3.325 1.00 13.21 H new ATOM 0 HG3 ARG A 55 -3.770 -2.909 4.986 1.00 13.21 H new ATOM 0 HD2 ARG A 55 -5.045 -1.006 2.970 1.00 2.04 H new ATOM 0 HD3 ARG A 55 -5.703 -2.554 3.463 1.00 2.04 H new ATOM 0 HE ARG A 55 -5.549 -1.397 5.872 1.00 41.13 H new ATOM 0 HH11 ARG A 55 -6.642 -0.060 2.827 1.00 12.11 H new ATOM 0 HH12 ARG A 55 -7.698 1.113 3.619 1.00 12.11 H new ATOM 0 HH21 ARG A 55 -6.861 0.079 6.824 1.00 71.34 H new ATOM 0 HH22 ARG A 55 -7.820 1.190 5.839 1.00 71.34 H new ATOM 870 N LEU A 56 -0.062 -1.539 3.194 1.00 50.34 N ATOM 871 CA LEU A 56 0.841 -2.176 2.230 1.00 32.43 C ATOM 872 C LEU A 56 2.019 -2.855 2.943 1.00 73.41 C ATOM 873 O LEU A 56 2.305 -4.035 2.707 1.00 2.01 O ATOM 874 CB LEU A 56 1.368 -1.147 1.214 1.00 75.41 C ATOM 875 CG LEU A 56 0.375 -0.732 0.111 1.00 31.11 C ATOM 876 CD1 LEU A 56 0.923 0.441 -0.697 1.00 13.31 C ATOM 877 CD2 LEU A 56 0.064 -1.913 -0.809 1.00 52.51 C ATOM 0 H LEU A 56 -0.184 -0.536 3.057 1.00 50.34 H new ATOM 0 HA LEU A 56 0.271 -2.938 1.698 1.00 32.43 H new ATOM 0 HB2 LEU A 56 1.676 -0.253 1.756 1.00 75.41 H new ATOM 0 HB3 LEU A 56 2.260 -1.555 0.740 1.00 75.41 H new ATOM 0 HG LEU A 56 -0.551 -0.416 0.592 1.00 31.11 H new ATOM 0 HD11 LEU A 56 0.206 0.717 -1.470 1.00 13.31 H new ATOM 0 HD12 LEU A 56 1.090 1.292 -0.036 1.00 13.31 H new ATOM 0 HD13 LEU A 56 1.865 0.153 -1.163 1.00 13.31 H new ATOM 0 HD21 LEU A 56 -0.639 -1.598 -1.580 1.00 52.51 H new ATOM 0 HD22 LEU A 56 0.984 -2.262 -1.277 1.00 52.51 H new ATOM 0 HD23 LEU A 56 -0.376 -2.722 -0.226 1.00 52.51 H new ATOM 889 N ARG A 57 2.694 -2.103 3.812 1.00 11.53 N ATOM 890 CA ARG A 57 3.859 -2.612 4.546 1.00 0.33 C ATOM 891 C ARG A 57 3.506 -3.819 5.432 1.00 31.14 C ATOM 892 O ARG A 57 4.189 -4.834 5.391 1.00 20.21 O ATOM 893 CB ARG A 57 4.495 -1.495 5.389 1.00 35.41 C ATOM 894 CG ARG A 57 5.171 -0.406 4.553 1.00 72.52 C ATOM 895 CD ARG A 57 5.936 0.593 5.417 1.00 71.14 C ATOM 896 NE ARG A 57 5.048 1.429 6.225 1.00 75.31 N ATOM 897 CZ ARG A 57 5.438 2.114 7.271 1.00 3.42 C ATOM 898 NH1 ARG A 57 6.646 2.004 7.722 1.00 64.03 N ATOM 899 NH2 ARG A 57 4.603 2.890 7.883 1.00 21.33 N ATOM 0 H ARG A 57 2.455 -1.135 4.027 1.00 11.53 H new ATOM 0 HA ARG A 57 4.582 -2.955 3.805 1.00 0.33 H new ATOM 0 HB2 ARG A 57 3.726 -1.038 6.012 1.00 35.41 H new ATOM 0 HB3 ARG A 57 5.231 -1.934 6.062 1.00 35.41 H new ATOM 0 HG2 ARG A 57 5.856 -0.869 3.843 1.00 72.52 H new ATOM 0 HG3 ARG A 57 4.417 0.123 3.970 1.00 72.52 H new ATOM 0 HD2 ARG A 57 6.618 0.053 6.073 1.00 71.14 H new ATOM 0 HD3 ARG A 57 6.546 1.230 4.777 1.00 71.14 H new ATOM 0 HE ARG A 57 4.065 1.482 5.957 1.00 75.31 H new ATOM 0 HH11 ARG A 57 7.307 1.378 7.262 1.00 64.03 H new ATOM 0 HH12 ARG A 57 6.937 2.543 8.537 1.00 64.03 H new ATOM 0 HH21 ARG A 57 3.642 2.968 7.551 1.00 21.33 H new ATOM 0 HH22 ARG A 57 4.906 3.424 8.698 1.00 21.33 H new ATOM 913 N ALA A 58 2.423 -3.712 6.203 1.00 20.41 N ATOM 914 CA ALA A 58 2.000 -4.782 7.121 1.00 43.05 C ATOM 915 C ALA A 58 1.819 -6.124 6.394 1.00 63.33 C ATOM 916 O ALA A 58 2.371 -7.144 6.805 1.00 34.43 O ATOM 917 CB ALA A 58 0.711 -4.383 7.832 1.00 43.50 C ATOM 0 H ALA A 58 1.817 -2.892 6.213 1.00 20.41 H new ATOM 0 HA ALA A 58 2.791 -4.917 7.859 1.00 43.05 H new ATOM 0 HB1 ALA A 58 0.407 -5.181 8.509 1.00 43.50 H new ATOM 0 HB2 ALA A 58 0.878 -3.469 8.401 1.00 43.50 H new ATOM 0 HB3 ALA A 58 -0.074 -4.213 7.095 1.00 43.50 H new ATOM 923 N TYR A 59 1.053 -6.111 5.303 1.00 31.44 N ATOM 924 CA TYR A 59 0.816 -7.326 4.510 1.00 33.42 C ATOM 925 C TYR A 59 2.136 -7.943 4.010 1.00 24.31 C ATOM 926 O TYR A 59 2.316 -9.161 4.024 1.00 42.55 O ATOM 927 CB TYR A 59 -0.100 -7.003 3.321 1.00 23.31 C ATOM 928 CG TYR A 59 -0.471 -8.210 2.474 1.00 45.00 C ATOM 929 CD1 TYR A 59 -1.525 -9.041 2.839 1.00 34.33 C ATOM 930 CD2 TYR A 59 0.218 -8.507 1.301 1.00 61.34 C ATOM 931 CE1 TYR A 59 -1.873 -10.135 2.067 1.00 20.44 C ATOM 932 CE2 TYR A 59 -0.124 -9.597 0.526 1.00 24.25 C ATOM 933 CZ TYR A 59 -1.173 -10.403 0.908 1.00 2.02 C ATOM 934 OH TYR A 59 -1.512 -11.489 0.133 1.00 40.22 O ATOM 0 H TYR A 59 0.586 -5.278 4.946 1.00 31.44 H new ATOM 0 HA TYR A 59 0.331 -8.059 5.155 1.00 33.42 H new ATOM 0 HB2 TYR A 59 -1.014 -6.541 3.696 1.00 23.31 H new ATOM 0 HB3 TYR A 59 0.393 -6.266 2.687 1.00 23.31 H new ATOM 0 HD1 TYR A 59 -2.081 -8.829 3.740 1.00 34.33 H new ATOM 0 HD2 TYR A 59 1.035 -7.873 0.992 1.00 61.34 H new ATOM 0 HE1 TYR A 59 -2.688 -10.776 2.370 1.00 20.44 H new ATOM 0 HE2 TYR A 59 0.429 -9.817 -0.376 1.00 24.25 H new ATOM 0 HH TYR A 59 -0.920 -11.532 -0.647 1.00 40.22 H new ATOM 944 N GLN A 60 3.057 -7.089 3.568 1.00 13.24 N ATOM 945 CA GLN A 60 4.372 -7.540 3.085 1.00 23.14 C ATOM 946 C GLN A 60 5.270 -7.955 4.267 1.00 64.14 C ATOM 947 O GLN A 60 6.106 -8.851 4.153 1.00 42.53 O ATOM 948 CB GLN A 60 5.036 -6.408 2.273 1.00 3.50 C ATOM 949 CG GLN A 60 5.767 -6.863 1.007 1.00 40.54 C ATOM 950 CD GLN A 60 6.961 -7.766 1.275 1.00 31.14 C ATOM 951 OE1 GLN A 60 6.842 -8.985 1.311 1.00 22.22 O ATOM 952 NE2 GLN A 60 8.125 -7.177 1.464 1.00 20.51 N ATOM 0 H GLN A 60 2.922 -6.079 3.532 1.00 13.24 H new ATOM 0 HA GLN A 60 4.237 -8.410 2.443 1.00 23.14 H new ATOM 0 HB2 GLN A 60 4.270 -5.685 1.992 1.00 3.50 H new ATOM 0 HB3 GLN A 60 5.745 -5.887 2.917 1.00 3.50 H new ATOM 0 HG2 GLN A 60 5.063 -7.390 0.362 1.00 40.54 H new ATOM 0 HG3 GLN A 60 6.105 -5.984 0.459 1.00 40.54 H new ATOM 0 HE21 GLN A 60 8.194 -6.160 1.428 1.00 20.51 H new ATOM 0 HE22 GLN A 60 8.957 -7.738 1.646 1.00 20.51 H new ATOM 961 N ASP A 61 5.061 -7.310 5.408 1.00 3.20 N ATOM 962 CA ASP A 61 5.877 -7.525 6.607 1.00 52.44 C ATOM 963 C ASP A 61 5.720 -8.960 7.147 1.00 35.10 C ATOM 964 O ASP A 61 6.681 -9.572 7.615 1.00 43.53 O ATOM 965 CB ASP A 61 5.465 -6.497 7.672 1.00 41.24 C ATOM 966 CG ASP A 61 6.507 -6.302 8.755 1.00 53.54 C ATOM 967 OD1 ASP A 61 7.513 -5.604 8.493 1.00 15.24 O ATOM 968 OD2 ASP A 61 6.316 -6.819 9.874 1.00 14.42 O ATOM 0 H ASP A 61 4.320 -6.620 5.533 1.00 3.20 H new ATOM 0 HA ASP A 61 6.928 -7.394 6.351 1.00 52.44 H new ATOM 0 HB2 ASP A 61 5.272 -5.540 7.187 1.00 41.24 H new ATOM 0 HB3 ASP A 61 4.529 -6.816 8.131 1.00 41.24 H new ATOM 973 N GLN A 62 4.502 -9.493 7.062 1.00 31.24 N ATOM 974 CA GLN A 62 4.214 -10.862 7.516 1.00 5.41 C ATOM 975 C GLN A 62 4.985 -11.918 6.701 1.00 55.23 C ATOM 976 O GLN A 62 5.382 -12.960 7.232 1.00 31.34 O ATOM 977 CB GLN A 62 2.710 -11.150 7.420 1.00 42.22 C ATOM 978 CG GLN A 62 1.846 -10.255 8.301 1.00 31.43 C ATOM 979 CD GLN A 62 0.370 -10.622 8.227 1.00 21.43 C ATOM 980 OE1 GLN A 62 -0.376 -10.105 7.403 1.00 2.45 O ATOM 981 NE2 GLN A 62 -0.066 -11.525 9.084 1.00 33.14 N ATOM 0 H GLN A 62 3.694 -9.000 6.683 1.00 31.24 H new ATOM 0 HA GLN A 62 4.541 -10.928 8.554 1.00 5.41 H new ATOM 0 HB2 GLN A 62 2.395 -11.034 6.383 1.00 42.22 H new ATOM 0 HB3 GLN A 62 2.532 -12.190 7.693 1.00 42.22 H new ATOM 0 HG2 GLN A 62 2.185 -10.330 9.334 1.00 31.43 H new ATOM 0 HG3 GLN A 62 1.975 -9.216 7.997 1.00 31.43 H new ATOM 0 HE21 GLN A 62 0.576 -11.939 9.759 1.00 33.14 H new ATOM 0 HE22 GLN A 62 -1.046 -11.809 9.071 1.00 33.14 H new