USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 ASN : amide:sc= 0.156 X(o=0.16,f=0) USER MOD Single : A 29 MET CE :methyl 158:sc= -0.188 (180deg=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.62 X(o=-1.6,f=-1.4) USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -1.88 (180deg=-4.2!) USER MOD Single : A 42 SER OG : rot -37:sc= 0.899 USER MOD Single : A 46 SER OG : rot 180:sc= 0.00715 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.0429 (180deg=-0.294) 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= -1.73 K(o=-1.7,f=-0.32) USER MOD Single : A 62 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 7.808 -3.969 -1.835 1.00 23.52 N ATOM 314 CA LEU A 22 7.189 -2.637 -1.869 1.00 72.12 C ATOM 315 C LEU A 22 8.186 -1.554 -2.317 1.00 54.43 C ATOM 316 O LEU A 22 9.333 -1.532 -1.863 1.00 24.33 O ATOM 317 CB LEU A 22 6.641 -2.268 -0.485 1.00 54.23 C ATOM 318 CG LEU A 22 5.522 -3.170 0.048 1.00 73.33 C ATOM 319 CD1 LEU A 22 5.147 -2.757 1.467 1.00 22.53 C ATOM 320 CD2 LEU A 22 4.301 -3.122 -0.872 1.00 50.54 C ATOM 0 HA LEU A 22 6.376 -2.680 -2.594 1.00 72.12 H new ATOM 0 HB2 LEU A 22 7.465 -2.283 0.228 1.00 54.23 H new ATOM 0 HB3 LEU A 22 6.270 -1.244 -0.522 1.00 54.23 H new ATOM 0 HG LEU A 22 5.885 -4.198 0.069 1.00 73.33 H new ATOM 0 HD11 LEU A 22 4.351 -3.404 1.836 1.00 22.53 H new ATOM 0 HD12 LEU A 22 6.019 -2.848 2.115 1.00 22.53 H new ATOM 0 HD13 LEU A 22 4.802 -1.723 1.466 1.00 22.53 H new ATOM 0 HD21 LEU A 22 3.520 -3.770 -0.474 1.00 50.54 H new ATOM 0 HD22 LEU A 22 3.929 -2.099 -0.930 1.00 50.54 H new ATOM 0 HD23 LEU A 22 4.582 -3.463 -1.868 1.00 50.54 H new ATOM 332 N PRO A 23 7.766 -0.640 -3.214 1.00 15.05 N ATOM 333 CA PRO A 23 8.598 0.503 -3.615 1.00 42.42 C ATOM 334 C PRO A 23 8.791 1.500 -2.459 1.00 51.12 C ATOM 335 O PRO A 23 7.826 2.041 -1.928 1.00 12.21 O ATOM 336 CB PRO A 23 7.802 1.142 -4.767 1.00 71.42 C ATOM 337 CG PRO A 23 6.388 0.714 -4.541 1.00 42.03 C ATOM 338 CD PRO A 23 6.461 -0.652 -3.907 1.00 44.40 C ATOM 0 HA PRO A 23 9.605 0.203 -3.905 1.00 42.42 H new ATOM 0 HB2 PRO A 23 7.893 2.228 -4.755 1.00 71.42 H new ATOM 0 HB3 PRO A 23 8.168 0.802 -5.736 1.00 71.42 H new ATOM 0 HG2 PRO A 23 5.867 1.418 -3.892 1.00 42.03 H new ATOM 0 HG3 PRO A 23 5.837 0.679 -5.481 1.00 42.03 H new ATOM 0 HD2 PRO A 23 5.638 -0.816 -3.211 1.00 44.40 H new ATOM 0 HD3 PRO A 23 6.410 -1.445 -4.654 1.00 44.40 H new ATOM 346 N ALA A 24 10.047 1.736 -2.070 1.00 1.03 N ATOM 347 CA ALA A 24 10.364 2.623 -0.935 1.00 34.30 C ATOM 348 C ALA A 24 9.794 4.046 -1.109 1.00 52.30 C ATOM 349 O ALA A 24 9.773 4.834 -0.163 1.00 1.02 O ATOM 350 CB ALA A 24 11.874 2.677 -0.728 1.00 42.41 C ATOM 0 H ALA A 24 10.865 1.327 -2.521 1.00 1.03 H new ATOM 0 HA ALA A 24 9.884 2.201 -0.052 1.00 34.30 H new ATOM 0 HB1 ALA A 24 12.103 3.333 0.111 1.00 42.41 H new ATOM 0 HB2 ALA A 24 12.248 1.675 -0.518 1.00 42.41 H new ATOM 0 HB3 ALA A 24 12.351 3.061 -1.630 1.00 42.41 H new ATOM 356 N ASN A 25 9.327 4.365 -2.314 1.00 51.12 N ATOM 357 CA ASN A 25 8.747 5.681 -2.608 1.00 42.22 C ATOM 358 C ASN A 25 7.218 5.703 -2.410 1.00 4.24 C ATOM 359 O ASN A 25 6.511 6.426 -3.113 1.00 63.15 O ATOM 360 CB ASN A 25 9.084 6.081 -4.050 1.00 5.41 C ATOM 361 CG ASN A 25 10.576 6.210 -4.285 1.00 32.21 C ATOM 362 OD1 ASN A 25 11.242 5.254 -4.664 1.00 72.43 O ATOM 363 ND2 ASN A 25 11.114 7.389 -4.056 1.00 62.30 N ATOM 0 H ASN A 25 9.338 3.728 -3.110 1.00 51.12 H new ATOM 0 HA ASN A 25 9.179 6.394 -1.906 1.00 42.22 H new ATOM 0 HB2 ASN A 25 8.675 5.338 -4.734 1.00 5.41 H new ATOM 0 HB3 ASN A 25 8.600 7.029 -4.283 1.00 5.41 H new ATOM 0 HD21 ASN A 25 12.115 7.528 -4.193 1.00 62.30 H new ATOM 0 HD22 ASN A 25 10.530 8.164 -3.741 1.00 62.30 H new ATOM 370 N LEU A 26 6.715 4.939 -1.436 1.00 24.33 N ATOM 371 CA LEU A 26 5.268 4.876 -1.161 1.00 45.44 C ATOM 372 C LEU A 26 4.666 6.277 -0.929 1.00 52.31 C ATOM 373 O LEU A 26 3.513 6.533 -1.277 1.00 71.25 O ATOM 374 CB LEU A 26 4.996 3.969 0.050 1.00 53.31 C ATOM 375 CG LEU A 26 5.352 2.483 -0.148 1.00 33.14 C ATOM 376 CD1 LEU A 26 5.143 1.697 1.144 1.00 72.34 C ATOM 377 CD2 LEU A 26 4.533 1.875 -1.289 1.00 52.54 C ATOM 0 H LEU A 26 7.284 4.355 -0.823 1.00 24.33 H new ATOM 0 HA LEU A 26 4.783 4.453 -2.041 1.00 45.44 H new ATOM 0 HB2 LEU A 26 5.559 4.350 0.902 1.00 53.31 H new ATOM 0 HB3 LEU A 26 3.939 4.041 0.307 1.00 53.31 H new ATOM 0 HG LEU A 26 6.407 2.422 -0.416 1.00 33.14 H new ATOM 0 HD11 LEU A 26 5.401 0.651 0.979 1.00 72.34 H new ATOM 0 HD12 LEU A 26 5.780 2.109 1.927 1.00 72.34 H new ATOM 0 HD13 LEU A 26 4.099 1.770 1.449 1.00 72.34 H new ATOM 0 HD21 LEU A 26 4.801 0.826 -1.410 1.00 52.54 H new ATOM 0 HD22 LEU A 26 3.471 1.954 -1.057 1.00 52.54 H new ATOM 0 HD23 LEU A 26 4.743 2.412 -2.214 1.00 52.54 H new ATOM 389 N ASP A 27 5.453 7.178 -0.342 1.00 42.21 N ATOM 390 CA ASP A 27 5.033 8.575 -0.161 1.00 51.03 C ATOM 391 C ASP A 27 4.955 9.320 -1.504 1.00 25.53 C ATOM 392 O ASP A 27 4.056 10.136 -1.723 1.00 23.22 O ATOM 393 CB ASP A 27 5.997 9.302 0.776 1.00 22.35 C ATOM 394 CG ASP A 27 5.871 8.835 2.213 1.00 73.53 C ATOM 395 OD1 ASP A 27 4.992 9.353 2.934 1.00 25.31 O ATOM 396 OD2 ASP A 27 6.659 7.965 2.633 1.00 21.35 O ATOM 0 H ASP A 27 6.385 6.970 0.017 1.00 42.21 H new ATOM 0 HA ASP A 27 4.036 8.564 0.280 1.00 51.03 H new ATOM 0 HB2 ASP A 27 7.020 9.144 0.434 1.00 22.35 H new ATOM 0 HB3 ASP A 27 5.807 10.374 0.728 1.00 22.35 H new ATOM 401 N ASP A 28 5.909 9.041 -2.389 1.00 44.22 N ATOM 402 CA ASP A 28 5.942 9.664 -3.714 1.00 4.23 C ATOM 403 C ASP A 28 4.792 9.154 -4.601 1.00 30.34 C ATOM 404 O ASP A 28 4.271 9.888 -5.443 1.00 1.03 O ATOM 405 CB ASP A 28 7.287 9.385 -4.390 1.00 42.23 C ATOM 406 CG ASP A 28 8.466 9.886 -3.573 1.00 55.01 C ATOM 407 OD1 ASP A 28 8.915 9.165 -2.661 1.00 44.24 O ATOM 408 OD2 ASP A 28 8.948 11.006 -3.836 1.00 33.02 O ATOM 0 H ASP A 28 6.672 8.387 -2.214 1.00 44.22 H new ATOM 0 HA ASP A 28 5.817 10.739 -3.585 1.00 4.23 H new ATOM 0 HB2 ASP A 28 7.392 8.312 -4.553 1.00 42.23 H new ATOM 0 HB3 ASP A 28 7.302 9.859 -5.371 1.00 42.23 H new ATOM 413 N MET A 29 4.409 7.892 -4.405 1.00 31.15 N ATOM 414 CA MET A 29 3.309 7.282 -5.161 1.00 74.53 C ATOM 415 C MET A 29 1.965 7.942 -4.821 1.00 65.12 C ATOM 416 O MET A 29 1.693 8.271 -3.662 1.00 11.11 O ATOM 417 CB MET A 29 3.237 5.775 -4.878 1.00 60.24 C ATOM 418 CG MET A 29 4.491 5.014 -5.290 1.00 4.31 C ATOM 419 SD MET A 29 4.356 3.241 -4.993 1.00 72.32 S ATOM 420 CE MET A 29 2.963 2.821 -6.039 1.00 51.43 C ATOM 0 H MET A 29 4.845 7.268 -3.726 1.00 31.15 H new ATOM 0 HA MET A 29 3.508 7.439 -6.221 1.00 74.53 H new ATOM 0 HB2 MET A 29 3.063 5.622 -3.813 1.00 60.24 H new ATOM 0 HB3 MET A 29 2.379 5.356 -5.404 1.00 60.24 H new ATOM 0 HG2 MET A 29 4.685 5.187 -6.348 1.00 4.31 H new ATOM 0 HG3 MET A 29 5.347 5.406 -4.740 1.00 4.31 H new ATOM 0 HE1 MET A 29 2.993 1.757 -6.275 1.00 51.43 H new ATOM 0 HE2 MET A 29 2.034 3.051 -5.517 1.00 51.43 H new ATOM 0 HE3 MET A 29 3.013 3.399 -6.962 1.00 51.43 H new ATOM 430 N LYS A 30 1.131 8.136 -5.835 1.00 4.03 N ATOM 431 CA LYS A 30 -0.165 8.796 -5.661 1.00 33.13 C ATOM 432 C LYS A 30 -1.222 7.841 -5.074 1.00 63.11 C ATOM 433 O LYS A 30 -1.088 6.618 -5.158 1.00 11.44 O ATOM 434 CB LYS A 30 -0.629 9.375 -7.005 1.00 72.33 C ATOM 435 CG LYS A 30 0.271 10.506 -7.506 1.00 22.23 C ATOM 436 CD LYS A 30 -0.120 10.996 -8.900 1.00 55.04 C ATOM 437 CE LYS A 30 0.185 9.961 -9.979 1.00 52.44 C ATOM 438 NZ LYS A 30 -0.096 10.487 -11.338 1.00 35.42 N ATOM 0 H LYS A 30 1.327 7.845 -6.793 1.00 4.03 H new ATOM 0 HA LYS A 30 -0.044 9.607 -4.943 1.00 33.13 H new ATOM 0 HB2 LYS A 30 -0.653 8.579 -7.749 1.00 72.33 H new ATOM 0 HB3 LYS A 30 -1.649 9.746 -6.903 1.00 72.33 H new ATOM 0 HG2 LYS A 30 0.224 11.340 -6.806 1.00 22.23 H new ATOM 0 HG3 LYS A 30 1.305 10.162 -7.523 1.00 22.23 H new ATOM 0 HD2 LYS A 30 -1.184 11.232 -8.915 1.00 55.04 H new ATOM 0 HD3 LYS A 30 0.415 11.919 -9.122 1.00 55.04 H new ATOM 0 HE2 LYS A 30 1.232 9.664 -9.913 1.00 52.44 H new ATOM 0 HE3 LYS A 30 -0.412 9.066 -9.804 1.00 52.44 H new ATOM 0 HZ1 LYS A 30 0.123 9.756 -12.045 1.00 35.42 H new ATOM 0 HZ2 LYS A 30 -1.100 10.747 -11.409 1.00 35.42 H new ATOM 0 HZ3 LYS A 30 0.492 11.326 -11.514 1.00 35.42 H new ATOM 452 N VAL A 31 -2.268 8.418 -4.481 1.00 44.34 N ATOM 453 CA VAL A 31 -3.321 7.647 -3.798 1.00 51.34 C ATOM 454 C VAL A 31 -3.870 6.492 -4.658 1.00 23.42 C ATOM 455 O VAL A 31 -3.964 5.351 -4.194 1.00 3.01 O ATOM 456 CB VAL A 31 -4.490 8.573 -3.374 1.00 3.21 C ATOM 457 CG1 VAL A 31 -5.603 7.779 -2.694 1.00 41.51 C ATOM 458 CG2 VAL A 31 -3.987 9.690 -2.461 1.00 11.30 C ATOM 0 H VAL A 31 -2.414 9.427 -4.458 1.00 44.34 H new ATOM 0 HA VAL A 31 -2.855 7.209 -2.915 1.00 51.34 H new ATOM 0 HB VAL A 31 -4.905 9.025 -4.275 1.00 3.21 H new ATOM 0 HG11 VAL A 31 -6.409 8.454 -2.408 1.00 41.51 H new ATOM 0 HG12 VAL A 31 -5.987 7.027 -3.384 1.00 41.51 H new ATOM 0 HG13 VAL A 31 -5.208 7.288 -1.805 1.00 41.51 H new ATOM 0 HG21 VAL A 31 -4.822 10.329 -2.174 1.00 11.30 H new ATOM 0 HG22 VAL A 31 -3.539 9.255 -1.567 1.00 11.30 H new ATOM 0 HG23 VAL A 31 -3.241 10.283 -2.989 1.00 11.30 H new ATOM 468 N ALA A 32 -4.223 6.790 -5.906 1.00 65.05 N ATOM 469 CA ALA A 32 -4.753 5.775 -6.827 1.00 11.32 C ATOM 470 C ALA A 32 -3.765 4.611 -7.016 1.00 1.24 C ATOM 471 O ALA A 32 -4.167 3.446 -7.099 1.00 70.24 O ATOM 472 CB ALA A 32 -5.098 6.410 -8.173 1.00 21.01 C ATOM 0 H ALA A 32 -4.153 7.725 -6.307 1.00 65.05 H new ATOM 0 HA ALA A 32 -5.662 5.366 -6.386 1.00 11.32 H new ATOM 0 HB1 ALA A 32 -5.489 5.647 -8.846 1.00 21.01 H new ATOM 0 HB2 ALA A 32 -5.850 7.186 -8.027 1.00 21.01 H new ATOM 0 HB3 ALA A 32 -4.201 6.851 -8.608 1.00 21.01 H new ATOM 478 N GLU A 33 -2.471 4.937 -7.060 1.00 12.03 N ATOM 479 CA GLU A 33 -1.419 3.926 -7.200 1.00 73.54 C ATOM 480 C GLU A 33 -1.357 3.017 -5.967 1.00 3.11 C ATOM 481 O GLU A 33 -1.327 1.795 -6.087 1.00 14.05 O ATOM 482 CB GLU A 33 -0.054 4.593 -7.410 1.00 34.43 C ATOM 483 CG GLU A 33 0.030 5.467 -8.657 1.00 30.21 C ATOM 484 CD GLU A 33 1.437 5.991 -8.899 1.00 12.51 C ATOM 485 OE1 GLU A 33 2.258 5.251 -9.482 1.00 44.24 O ATOM 486 OE2 GLU A 33 1.731 7.140 -8.505 1.00 12.52 O ATOM 0 H GLU A 33 -2.126 5.895 -7.001 1.00 12.03 H new ATOM 0 HA GLU A 33 -1.662 3.318 -8.072 1.00 73.54 H new ATOM 0 HB2 GLU A 33 0.178 5.202 -6.537 1.00 34.43 H new ATOM 0 HB3 GLU A 33 0.711 3.819 -7.471 1.00 34.43 H new ATOM 0 HG2 GLU A 33 -0.296 4.892 -9.524 1.00 30.21 H new ATOM 0 HG3 GLU A 33 -0.656 6.308 -8.556 1.00 30.21 H new ATOM 493 N LEU A 34 -1.342 3.622 -4.779 1.00 4.42 N ATOM 494 CA LEU A 34 -1.322 2.858 -3.525 1.00 13.45 C ATOM 495 C LEU A 34 -2.538 1.927 -3.420 1.00 3.24 C ATOM 496 O LEU A 34 -2.410 0.756 -3.064 1.00 4.12 O ATOM 497 CB LEU A 34 -1.285 3.805 -2.319 1.00 42.54 C ATOM 498 CG LEU A 34 -0.036 4.701 -2.218 1.00 74.24 C ATOM 499 CD1 LEU A 34 -0.115 5.604 -0.989 1.00 51.34 C ATOM 500 CD2 LEU A 34 1.237 3.856 -2.183 1.00 23.24 C ATOM 0 H LEU A 34 -1.343 4.635 -4.656 1.00 4.42 H new ATOM 0 HA LEU A 34 -0.420 2.245 -3.526 1.00 13.45 H new ATOM 0 HB2 LEU A 34 -2.167 4.444 -2.354 1.00 42.54 H new ATOM 0 HB3 LEU A 34 -1.358 3.209 -1.409 1.00 42.54 H new ATOM 0 HG LEU A 34 -0.002 5.333 -3.105 1.00 74.24 H new ATOM 0 HD11 LEU A 34 0.777 6.228 -0.938 1.00 51.34 H new ATOM 0 HD12 LEU A 34 -0.998 6.239 -1.060 1.00 51.34 H new ATOM 0 HD13 LEU A 34 -0.181 4.991 -0.090 1.00 51.34 H new ATOM 0 HD21 LEU A 34 2.106 4.510 -2.112 1.00 23.24 H new ATOM 0 HD22 LEU A 34 1.210 3.193 -1.318 1.00 23.24 H new ATOM 0 HD23 LEU A 34 1.304 3.262 -3.094 1.00 23.24 H new ATOM 512 N LYS A 35 -3.718 2.454 -3.742 1.00 52.30 N ATOM 513 CA LYS A 35 -4.946 1.652 -3.742 1.00 13.33 C ATOM 514 C LYS A 35 -4.879 0.514 -4.778 1.00 60.11 C ATOM 515 O LYS A 35 -5.455 -0.560 -4.581 1.00 12.13 O ATOM 516 CB LYS A 35 -6.166 2.548 -4.000 1.00 30.34 C ATOM 517 CG LYS A 35 -6.428 3.556 -2.883 1.00 11.12 C ATOM 518 CD LYS A 35 -7.735 4.317 -3.091 1.00 12.31 C ATOM 519 CE LYS A 35 -8.034 5.245 -1.919 1.00 15.14 C ATOM 520 NZ LYS A 35 -9.342 5.932 -2.063 1.00 74.34 N ATOM 0 H LYS A 35 -3.852 3.430 -4.006 1.00 52.30 H new ATOM 0 HA LYS A 35 -5.047 1.194 -2.758 1.00 13.33 H new ATOM 0 HB2 LYS A 35 -6.021 3.086 -4.937 1.00 30.34 H new ATOM 0 HB3 LYS A 35 -7.048 1.920 -4.126 1.00 30.34 H new ATOM 0 HG2 LYS A 35 -6.460 3.035 -1.926 1.00 11.12 H new ATOM 0 HG3 LYS A 35 -5.601 4.264 -2.833 1.00 11.12 H new ATOM 0 HD2 LYS A 35 -7.676 4.899 -4.011 1.00 12.31 H new ATOM 0 HD3 LYS A 35 -8.554 3.608 -3.214 1.00 12.31 H new ATOM 0 HE2 LYS A 35 -8.028 4.670 -0.993 1.00 15.14 H new ATOM 0 HE3 LYS A 35 -7.242 5.990 -1.837 1.00 15.14 H new ATOM 0 HZ1 LYS A 35 -9.501 6.551 -1.243 1.00 74.34 H new ATOM 0 HZ2 LYS A 35 -9.341 6.502 -2.933 1.00 74.34 H new ATOM 0 HZ3 LYS A 35 -10.102 5.224 -2.115 1.00 74.34 H new ATOM 534 N GLN A 36 -4.165 0.747 -5.876 1.00 14.20 N ATOM 535 CA GLN A 36 -3.939 -0.291 -6.887 1.00 53.14 C ATOM 536 C GLN A 36 -2.992 -1.371 -6.326 1.00 34.40 C ATOM 537 O GLN A 36 -3.243 -2.571 -6.463 1.00 22.21 O ATOM 538 CB GLN A 36 -3.373 0.356 -8.168 1.00 33.30 C ATOM 539 CG GLN A 36 -3.478 -0.507 -9.430 1.00 3.51 C ATOM 540 CD GLN A 36 -2.361 -1.530 -9.569 1.00 2.00 C ATOM 541 OE1 GLN A 36 -1.239 -1.312 -9.122 1.00 54.45 O ATOM 542 NE2 GLN A 36 -2.656 -2.650 -10.198 1.00 13.32 N ATOM 0 H GLN A 36 -3.731 1.645 -6.092 1.00 14.20 H new ATOM 0 HA GLN A 36 -4.881 -0.777 -7.141 1.00 53.14 H new ATOM 0 HB2 GLN A 36 -3.896 1.296 -8.344 1.00 33.30 H new ATOM 0 HB3 GLN A 36 -2.324 0.602 -8.000 1.00 33.30 H new ATOM 0 HG2 GLN A 36 -4.436 -1.027 -9.424 1.00 3.51 H new ATOM 0 HG3 GLN A 36 -3.474 0.143 -10.305 1.00 3.51 H new ATOM 0 HE21 GLN A 36 -3.599 -2.800 -10.558 1.00 13.32 H new ATOM 0 HE22 GLN A 36 -1.942 -3.367 -10.325 1.00 13.32 H new ATOM 551 N GLU A 37 -1.929 -0.924 -5.656 1.00 22.52 N ATOM 552 CA GLU A 37 -0.991 -1.817 -4.955 1.00 52.43 C ATOM 553 C GLU A 37 -1.703 -2.677 -3.892 1.00 23.10 C ATOM 554 O GLU A 37 -1.295 -3.810 -3.614 1.00 32.41 O ATOM 555 CB GLU A 37 0.112 -0.983 -4.281 1.00 51.23 C ATOM 556 CG GLU A 37 1.082 -0.311 -5.252 1.00 35.43 C ATOM 557 CD GLU A 37 2.046 -1.293 -5.904 1.00 63.42 C ATOM 558 OE1 GLU A 37 2.821 -1.942 -5.168 1.00 51.44 O ATOM 559 OE2 GLU A 37 2.053 -1.407 -7.149 1.00 53.55 O ATOM 0 H GLU A 37 -1.690 0.065 -5.581 1.00 22.52 H new ATOM 0 HA GLU A 37 -0.557 -2.488 -5.696 1.00 52.43 H new ATOM 0 HB2 GLU A 37 -0.356 -0.215 -3.665 1.00 51.23 H new ATOM 0 HB3 GLU A 37 0.679 -1.628 -3.610 1.00 51.23 H new ATOM 0 HG2 GLU A 37 0.514 0.202 -6.028 1.00 35.43 H new ATOM 0 HG3 GLU A 37 1.652 0.450 -4.719 1.00 35.43 H new ATOM 566 N LEU A 38 -2.745 -2.117 -3.282 1.00 31.33 N ATOM 567 CA LEU A 38 -3.543 -2.832 -2.278 1.00 31.42 C ATOM 568 C LEU A 38 -4.371 -3.968 -2.905 1.00 4.32 C ATOM 569 O LEU A 38 -4.228 -5.136 -2.528 1.00 43.13 O ATOM 570 CB LEU A 38 -4.483 -1.856 -1.552 1.00 53.10 C ATOM 571 CG LEU A 38 -3.802 -0.808 -0.651 1.00 22.53 C ATOM 572 CD1 LEU A 38 -4.820 0.209 -0.147 1.00 22.10 C ATOM 573 CD2 LEU A 38 -3.095 -1.476 0.527 1.00 0.32 C ATOM 0 H LEU A 38 -3.061 -1.165 -3.464 1.00 31.33 H new ATOM 0 HA LEU A 38 -2.846 -3.274 -1.566 1.00 31.42 H new ATOM 0 HB2 LEU A 38 -5.078 -1.332 -2.300 1.00 53.10 H new ATOM 0 HB3 LEU A 38 -5.176 -2.436 -0.942 1.00 53.10 H new ATOM 0 HG LEU A 38 -3.054 -0.287 -1.249 1.00 22.53 H new ATOM 0 HD11 LEU A 38 -4.320 0.941 0.488 1.00 22.10 H new ATOM 0 HD12 LEU A 38 -5.277 0.717 -0.996 1.00 22.10 H new ATOM 0 HD13 LEU A 38 -5.592 -0.303 0.428 1.00 22.10 H new ATOM 0 HD21 LEU A 38 -2.623 -0.714 1.147 1.00 0.32 H new ATOM 0 HD22 LEU A 38 -3.822 -2.029 1.122 1.00 0.32 H new ATOM 0 HD23 LEU A 38 -2.335 -2.162 0.154 1.00 0.32 H new ATOM 585 N LYS A 39 -5.229 -3.619 -3.867 1.00 70.25 N ATOM 586 CA LYS A 39 -6.172 -4.584 -4.460 1.00 32.43 C ATOM 587 C LYS A 39 -5.456 -5.799 -5.078 1.00 31.12 C ATOM 588 O LYS A 39 -5.998 -6.906 -5.089 1.00 32.12 O ATOM 589 CB LYS A 39 -7.054 -3.898 -5.515 1.00 0.13 C ATOM 590 CG LYS A 39 -6.295 -3.402 -6.740 1.00 70.12 C ATOM 591 CD LYS A 39 -7.218 -2.775 -7.791 1.00 53.10 C ATOM 592 CE LYS A 39 -7.759 -1.408 -7.370 1.00 75.41 C ATOM 593 NZ LYS A 39 -8.752 -1.488 -6.263 1.00 53.12 N ATOM 0 H LYS A 39 -5.294 -2.678 -4.255 1.00 70.25 H new ATOM 0 HA LYS A 39 -6.800 -4.953 -3.649 1.00 32.43 H new ATOM 0 HB2 LYS A 39 -7.825 -4.598 -5.838 1.00 0.13 H new ATOM 0 HB3 LYS A 39 -7.564 -3.054 -5.052 1.00 0.13 H new ATOM 0 HG2 LYS A 39 -5.552 -2.667 -6.430 1.00 70.12 H new ATOM 0 HG3 LYS A 39 -5.752 -4.234 -7.188 1.00 70.12 H new ATOM 0 HD2 LYS A 39 -6.673 -2.671 -8.729 1.00 53.10 H new ATOM 0 HD3 LYS A 39 -8.054 -3.448 -7.981 1.00 53.10 H new ATOM 0 HE2 LYS A 39 -6.928 -0.775 -7.059 1.00 75.41 H new ATOM 0 HE3 LYS A 39 -8.222 -0.926 -8.231 1.00 75.41 H new ATOM 0 HZ1 LYS A 39 -9.498 -0.779 -6.414 1.00 53.12 H new ATOM 0 HZ2 LYS A 39 -9.176 -2.438 -6.245 1.00 53.12 H new ATOM 0 HZ3 LYS A 39 -8.277 -1.304 -5.356 1.00 53.12 H new ATOM 607 N LEU A 40 -4.243 -5.592 -5.594 1.00 42.32 N ATOM 608 CA LEU A 40 -3.437 -6.693 -6.151 1.00 52.21 C ATOM 609 C LEU A 40 -3.163 -7.784 -5.105 1.00 74.04 C ATOM 610 O LEU A 40 -3.114 -8.974 -5.422 1.00 24.41 O ATOM 611 CB LEU A 40 -2.094 -6.162 -6.670 1.00 34.04 C ATOM 612 CG LEU A 40 -2.172 -5.194 -7.860 1.00 2.14 C ATOM 613 CD1 LEU A 40 -0.783 -4.652 -8.195 1.00 20.20 C ATOM 614 CD2 LEU A 40 -2.798 -5.878 -9.078 1.00 13.34 C ATOM 0 H LEU A 40 -3.794 -4.677 -5.640 1.00 42.32 H new ATOM 0 HA LEU A 40 -4.012 -7.127 -6.969 1.00 52.21 H new ATOM 0 HB2 LEU A 40 -1.582 -5.659 -5.850 1.00 34.04 H new ATOM 0 HB3 LEU A 40 -1.475 -7.012 -6.958 1.00 34.04 H new ATOM 0 HG LEU A 40 -2.811 -4.356 -7.581 1.00 2.14 H new ATOM 0 HD11 LEU A 40 -0.854 -3.967 -9.040 1.00 20.20 H new ATOM 0 HD12 LEU A 40 -0.381 -4.122 -7.331 1.00 20.20 H new ATOM 0 HD13 LEU A 40 -0.122 -5.479 -8.453 1.00 20.20 H new ATOM 0 HD21 LEU A 40 -2.843 -5.173 -9.908 1.00 13.34 H new ATOM 0 HD22 LEU A 40 -2.192 -6.738 -9.364 1.00 13.34 H new ATOM 0 HD23 LEU A 40 -3.806 -6.211 -8.830 1.00 13.34 H new ATOM 626 N ARG A 41 -2.988 -7.364 -3.856 1.00 1.05 N ATOM 627 CA ARG A 41 -2.582 -8.266 -2.774 1.00 24.45 C ATOM 628 C ARG A 41 -3.679 -8.431 -1.706 1.00 30.33 C ATOM 629 O ARG A 41 -3.383 -8.584 -0.521 1.00 64.44 O ATOM 630 CB ARG A 41 -1.284 -7.735 -2.152 1.00 24.53 C ATOM 631 CG ARG A 41 -0.070 -7.905 -3.064 1.00 44.35 C ATOM 632 CD ARG A 41 1.146 -7.126 -2.569 1.00 23.33 C ATOM 633 NE ARG A 41 0.980 -5.684 -2.754 1.00 14.11 N ATOM 634 CZ ARG A 41 1.890 -4.898 -3.262 1.00 62.34 C ATOM 635 NH1 ARG A 41 3.046 -5.366 -3.616 1.00 74.32 N ATOM 636 NH2 ARG A 41 1.635 -3.644 -3.418 1.00 12.31 N ATOM 0 H ARG A 41 -3.122 -6.396 -3.563 1.00 1.05 H new ATOM 0 HA ARG A 41 -2.416 -9.258 -3.193 1.00 24.45 H new ATOM 0 HB2 ARG A 41 -1.408 -6.678 -1.914 1.00 24.53 H new ATOM 0 HB3 ARG A 41 -1.100 -8.254 -1.211 1.00 24.53 H new ATOM 0 HG2 ARG A 41 0.184 -8.963 -3.133 1.00 44.35 H new ATOM 0 HG3 ARG A 41 -0.326 -7.572 -4.070 1.00 44.35 H new ATOM 0 HD2 ARG A 41 1.310 -7.340 -1.513 1.00 23.33 H new ATOM 0 HD3 ARG A 41 2.035 -7.461 -3.104 1.00 23.33 H new ATOM 0 HE ARG A 41 0.095 -5.266 -2.467 1.00 14.11 H new ATOM 0 HH11 ARG A 41 3.252 -6.358 -3.499 1.00 74.32 H new ATOM 0 HH12 ARG A 41 3.749 -4.742 -4.012 1.00 74.32 H new ATOM 0 HH21 ARG A 41 0.726 -3.271 -3.145 1.00 12.31 H new ATOM 0 HH22 ARG A 41 2.342 -3.025 -3.814 1.00 12.31 H new ATOM 650 N SER A 42 -4.942 -8.403 -2.142 1.00 21.41 N ATOM 651 CA SER A 42 -6.096 -8.708 -1.269 1.00 54.22 C ATOM 652 C SER A 42 -6.338 -7.633 -0.191 1.00 15.43 C ATOM 653 O SER A 42 -7.157 -7.821 0.710 1.00 72.24 O ATOM 654 CB SER A 42 -5.908 -10.085 -0.601 1.00 44.15 C ATOM 655 OG SER A 42 -7.042 -10.458 0.171 1.00 2.22 O ATOM 0 H SER A 42 -5.200 -8.171 -3.101 1.00 21.41 H new ATOM 0 HA SER A 42 -6.977 -8.721 -1.910 1.00 54.22 H new ATOM 0 HB2 SER A 42 -5.726 -10.839 -1.367 1.00 44.15 H new ATOM 0 HB3 SER A 42 -5.025 -10.061 0.038 1.00 44.15 H new ATOM 0 HG SER A 42 -7.417 -9.664 0.606 1.00 2.22 H new ATOM 661 N LEU A 43 -5.650 -6.501 -0.298 1.00 20.25 N ATOM 662 CA LEU A 43 -5.761 -5.430 0.700 1.00 24.31 C ATOM 663 C LEU A 43 -6.897 -4.441 0.367 1.00 11.34 C ATOM 664 O LEU A 43 -7.129 -4.117 -0.801 1.00 14.23 O ATOM 665 CB LEU A 43 -4.421 -4.690 0.806 1.00 32.11 C ATOM 666 CG LEU A 43 -3.278 -5.490 1.451 1.00 23.51 C ATOM 667 CD1 LEU A 43 -1.940 -4.774 1.273 1.00 32.54 C ATOM 668 CD2 LEU A 43 -3.570 -5.723 2.931 1.00 23.32 C ATOM 0 H LEU A 43 -5.008 -6.296 -1.064 1.00 20.25 H new ATOM 0 HA LEU A 43 -6.007 -5.887 1.659 1.00 24.31 H new ATOM 0 HB2 LEU A 43 -4.111 -4.388 -0.195 1.00 32.11 H new ATOM 0 HB3 LEU A 43 -4.573 -3.777 1.382 1.00 32.11 H new ATOM 0 HG LEU A 43 -3.210 -6.456 0.950 1.00 23.51 H new ATOM 0 HD11 LEU A 43 -1.148 -5.361 1.738 1.00 32.54 H new ATOM 0 HD12 LEU A 43 -1.728 -4.657 0.210 1.00 32.54 H new ATOM 0 HD13 LEU A 43 -1.988 -3.792 1.743 1.00 32.54 H new ATOM 0 HD21 LEU A 43 -2.754 -6.291 3.378 1.00 23.32 H new ATOM 0 HD22 LEU A 43 -3.665 -4.763 3.439 1.00 23.32 H new ATOM 0 HD23 LEU A 43 -4.500 -6.282 3.035 1.00 23.32 H new ATOM 680 N PRO A 44 -7.624 -3.955 1.400 1.00 44.14 N ATOM 681 CA PRO A 44 -8.721 -2.982 1.225 1.00 24.22 C ATOM 682 C PRO A 44 -8.227 -1.544 0.958 1.00 44.13 C ATOM 683 O PRO A 44 -7.235 -1.097 1.536 1.00 14.43 O ATOM 684 CB PRO A 44 -9.459 -3.059 2.567 1.00 22.24 C ATOM 685 CG PRO A 44 -8.400 -3.422 3.553 1.00 12.41 C ATOM 686 CD PRO A 44 -7.444 -4.329 2.820 1.00 53.20 C ATOM 0 HA PRO A 44 -9.336 -3.217 0.357 1.00 24.22 H new ATOM 0 HB2 PRO A 44 -9.926 -2.107 2.819 1.00 22.24 H new ATOM 0 HB3 PRO A 44 -10.252 -3.807 2.542 1.00 22.24 H new ATOM 0 HG2 PRO A 44 -7.889 -2.533 3.922 1.00 12.41 H new ATOM 0 HG3 PRO A 44 -8.829 -3.926 4.419 1.00 12.41 H new ATOM 0 HD2 PRO A 44 -6.416 -4.175 3.147 1.00 53.20 H new ATOM 0 HD3 PRO A 44 -7.679 -5.380 2.990 1.00 53.20 H new ATOM 694 N VAL A 45 -8.951 -0.817 0.100 1.00 12.23 N ATOM 695 CA VAL A 45 -8.555 0.539 -0.318 1.00 13.10 C ATOM 696 C VAL A 45 -9.277 1.644 0.482 1.00 53.53 C ATOM 697 O VAL A 45 -9.045 2.839 0.266 1.00 52.35 O ATOM 698 CB VAL A 45 -8.834 0.745 -1.828 1.00 32.54 C ATOM 699 CG1 VAL A 45 -8.086 -0.295 -2.661 1.00 32.43 C ATOM 700 CG2 VAL A 45 -10.335 0.703 -2.121 1.00 43.23 C ATOM 0 H VAL A 45 -9.820 -1.144 -0.322 1.00 12.23 H new ATOM 0 HA VAL A 45 -7.487 0.622 -0.117 1.00 13.10 H new ATOM 0 HB VAL A 45 -8.468 1.733 -2.108 1.00 32.54 H new ATOM 0 HG11 VAL A 45 -8.295 -0.133 -3.718 1.00 32.43 H new ATOM 0 HG12 VAL A 45 -7.015 -0.200 -2.484 1.00 32.43 H new ATOM 0 HG13 VAL A 45 -8.414 -1.294 -2.375 1.00 32.43 H new ATOM 0 HG21 VAL A 45 -10.502 0.850 -3.188 1.00 43.23 H new ATOM 0 HG22 VAL A 45 -10.737 -0.265 -1.821 1.00 43.23 H new ATOM 0 HG23 VAL A 45 -10.837 1.493 -1.563 1.00 43.23 H new ATOM 710 N SER A 46 -10.136 1.242 1.414 1.00 11.33 N ATOM 711 CA SER A 46 -10.956 2.184 2.199 1.00 4.23 C ATOM 712 C SER A 46 -10.176 2.835 3.358 1.00 35.13 C ATOM 713 O SER A 46 -10.683 2.948 4.477 1.00 43.20 O ATOM 714 CB SER A 46 -12.188 1.452 2.741 1.00 64.41 C ATOM 715 OG SER A 46 -11.821 0.240 3.387 1.00 4.23 O ATOM 0 H SER A 46 -10.289 0.262 1.652 1.00 11.33 H new ATOM 0 HA SER A 46 -11.256 2.992 1.531 1.00 4.23 H new ATOM 0 HB2 SER A 46 -12.718 2.096 3.443 1.00 64.41 H new ATOM 0 HB3 SER A 46 -12.876 1.238 1.923 1.00 64.41 H new ATOM 0 HG SER A 46 -12.625 -0.207 3.725 1.00 4.23 H new ATOM 721 N GLY A 47 -8.959 3.299 3.075 1.00 63.42 N ATOM 722 CA GLY A 47 -8.138 3.943 4.102 1.00 22.22 C ATOM 723 C GLY A 47 -7.531 5.275 3.655 1.00 33.04 C ATOM 724 O GLY A 47 -7.657 5.674 2.491 1.00 11.42 O ATOM 0 H GLY A 47 -8.523 3.243 2.155 1.00 63.42 H new ATOM 0 HA2 GLY A 47 -8.747 4.111 4.990 1.00 22.22 H new ATOM 0 HA3 GLY A 47 -7.334 3.266 4.390 1.00 22.22 H new ATOM 728 N THR A 48 -6.880 5.969 4.591 1.00 25.12 N ATOM 729 CA THR A 48 -6.198 7.242 4.301 1.00 13.51 C ATOM 730 C THR A 48 -4.812 7.004 3.684 1.00 71.43 C ATOM 731 O THR A 48 -4.348 5.867 3.615 1.00 24.30 O ATOM 732 CB THR A 48 -6.020 8.082 5.587 1.00 1.40 C ATOM 733 OG1 THR A 48 -5.150 7.397 6.502 1.00 23.43 O ATOM 734 CG2 THR A 48 -7.363 8.347 6.261 1.00 74.03 C ATOM 0 H THR A 48 -6.808 5.672 5.564 1.00 25.12 H new ATOM 0 HA THR A 48 -6.826 7.781 3.591 1.00 13.51 H new ATOM 0 HB THR A 48 -5.579 9.039 5.308 1.00 1.40 H new ATOM 0 HG1 THR A 48 -5.040 7.935 7.314 1.00 23.43 H new ATOM 0 HG21 THR A 48 -7.207 8.940 7.162 1.00 74.03 H new ATOM 0 HG22 THR A 48 -8.012 8.892 5.576 1.00 74.03 H new ATOM 0 HG23 THR A 48 -7.830 7.399 6.527 1.00 74.03 H new ATOM 742 N LYS A 49 -4.147 8.079 3.251 1.00 2.22 N ATOM 743 CA LYS A 49 -2.811 7.981 2.638 1.00 13.24 C ATOM 744 C LYS A 49 -1.851 7.147 3.503 1.00 74.02 C ATOM 745 O LYS A 49 -1.197 6.223 3.011 1.00 44.20 O ATOM 746 CB LYS A 49 -2.222 9.383 2.417 1.00 73.24 C ATOM 747 CG LYS A 49 -0.848 9.388 1.743 1.00 75.50 C ATOM 748 CD LYS A 49 -0.907 8.874 0.307 1.00 25.33 C ATOM 749 CE LYS A 49 0.452 8.962 -0.383 1.00 2.05 C ATOM 750 NZ LYS A 49 0.971 10.356 -0.428 1.00 15.22 N ATOM 0 H LYS A 49 -4.509 9.031 3.312 1.00 2.22 H new ATOM 0 HA LYS A 49 -2.927 7.479 1.678 1.00 13.24 H new ATOM 0 HB2 LYS A 49 -2.915 9.964 1.808 1.00 73.24 H new ATOM 0 HB3 LYS A 49 -2.144 9.888 3.380 1.00 73.24 H new ATOM 0 HG2 LYS A 49 -0.447 10.401 1.748 1.00 75.50 H new ATOM 0 HG3 LYS A 49 -0.160 8.770 2.320 1.00 75.50 H new ATOM 0 HD2 LYS A 49 -1.249 7.839 0.305 1.00 25.33 H new ATOM 0 HD3 LYS A 49 -1.639 9.453 -0.256 1.00 25.33 H new ATOM 0 HE2 LYS A 49 1.166 8.327 0.142 1.00 2.05 H new ATOM 0 HE3 LYS A 49 0.368 8.575 -1.398 1.00 2.05 H new ATOM 0 HZ1 LYS A 49 1.763 10.410 -1.100 1.00 15.22 H new ATOM 0 HZ2 LYS A 49 0.213 10.999 -0.734 1.00 15.22 H new ATOM 0 HZ3 LYS A 49 1.300 10.635 0.518 1.00 15.22 H new ATOM 764 N THR A 50 -1.776 7.479 4.792 1.00 20.52 N ATOM 765 CA THR A 50 -0.940 6.725 5.737 1.00 15.51 C ATOM 766 C THR A 50 -1.416 5.274 5.869 1.00 4.01 C ATOM 767 O THR A 50 -0.606 4.355 5.933 1.00 34.35 O ATOM 768 CB THR A 50 -0.919 7.391 7.137 1.00 4.01 C ATOM 769 OG1 THR A 50 -0.339 8.701 7.040 1.00 21.11 O ATOM 770 CG2 THR A 50 -0.131 6.563 8.152 1.00 14.01 C ATOM 0 H THR A 50 -2.281 8.262 5.208 1.00 20.52 H new ATOM 0 HA THR A 50 0.072 6.730 5.332 1.00 15.51 H new ATOM 0 HB THR A 50 -1.950 7.458 7.486 1.00 4.01 H new ATOM 0 HG1 THR A 50 -0.328 9.120 7.926 1.00 21.11 H new ATOM 0 HG21 THR A 50 -0.142 7.066 9.119 1.00 14.01 H new ATOM 0 HG22 THR A 50 -0.587 5.578 8.250 1.00 14.01 H new ATOM 0 HG23 THR A 50 0.899 6.454 7.811 1.00 14.01 H new ATOM 778 N GLU A 51 -2.734 5.071 5.894 1.00 63.35 N ATOM 779 CA GLU A 51 -3.304 3.720 5.983 1.00 53.33 C ATOM 780 C GLU A 51 -2.903 2.850 4.785 1.00 2.41 C ATOM 781 O GLU A 51 -2.580 1.677 4.950 1.00 64.12 O ATOM 782 CB GLU A 51 -4.834 3.782 6.093 1.00 71.11 C ATOM 783 CG GLU A 51 -5.332 4.267 7.448 1.00 31.23 C ATOM 784 CD GLU A 51 -4.841 3.392 8.588 1.00 63.21 C ATOM 785 OE1 GLU A 51 -5.231 2.202 8.639 1.00 31.43 O ATOM 786 OE2 GLU A 51 -4.069 3.881 9.436 1.00 71.34 O ATOM 0 H GLU A 51 -3.426 5.819 5.854 1.00 63.35 H new ATOM 0 HA GLU A 51 -2.898 3.260 6.884 1.00 53.33 H new ATOM 0 HB2 GLU A 51 -5.219 4.443 5.317 1.00 71.11 H new ATOM 0 HB3 GLU A 51 -5.244 2.791 5.899 1.00 71.11 H new ATOM 0 HG2 GLU A 51 -4.999 5.292 7.610 1.00 31.23 H new ATOM 0 HG3 GLU A 51 -6.422 4.283 7.448 1.00 31.23 H new ATOM 793 N LEU A 52 -2.932 3.426 3.584 1.00 24.25 N ATOM 794 CA LEU A 52 -2.528 2.706 2.370 1.00 51.15 C ATOM 795 C LEU A 52 -1.078 2.209 2.502 1.00 22.31 C ATOM 796 O LEU A 52 -0.780 1.036 2.274 1.00 25.33 O ATOM 797 CB LEU A 52 -2.656 3.617 1.136 1.00 44.44 C ATOM 798 CG LEU A 52 -3.988 4.378 0.995 1.00 32.22 C ATOM 799 CD1 LEU A 52 -4.003 5.221 -0.278 1.00 50.11 C ATOM 800 CD2 LEU A 52 -5.175 3.421 1.021 1.00 24.40 C ATOM 0 H LEU A 52 -3.230 4.388 3.422 1.00 24.25 H new ATOM 0 HA LEU A 52 -3.188 1.848 2.245 1.00 51.15 H new ATOM 0 HB2 LEU A 52 -1.845 4.345 1.161 1.00 44.44 H new ATOM 0 HB3 LEU A 52 -2.511 3.009 0.243 1.00 44.44 H new ATOM 0 HG LEU A 52 -4.078 5.049 1.849 1.00 32.22 H new ATOM 0 HD11 LEU A 52 -4.954 5.748 -0.354 1.00 50.11 H new ATOM 0 HD12 LEU A 52 -3.189 5.945 -0.245 1.00 50.11 H new ATOM 0 HD13 LEU A 52 -3.877 4.573 -1.145 1.00 50.11 H new ATOM 0 HD21 LEU A 52 -6.101 3.987 0.920 1.00 24.40 H new ATOM 0 HD22 LEU A 52 -5.090 2.713 0.196 1.00 24.40 H new ATOM 0 HD23 LEU A 52 -5.184 2.878 1.966 1.00 24.40 H new ATOM 812 N ILE A 53 -0.189 3.122 2.894 1.00 50.53 N ATOM 813 CA ILE A 53 1.236 2.812 3.076 1.00 64.34 C ATOM 814 C ILE A 53 1.462 1.776 4.196 1.00 45.01 C ATOM 815 O ILE A 53 2.076 0.729 3.974 1.00 14.50 O ATOM 816 CB ILE A 53 2.042 4.099 3.399 1.00 52.22 C ATOM 817 CG1 ILE A 53 1.927 5.101 2.235 1.00 43.11 C ATOM 818 CG2 ILE A 53 3.509 3.776 3.700 1.00 21.32 C ATOM 819 CD1 ILE A 53 2.642 6.414 2.474 1.00 55.21 C ATOM 0 H ILE A 53 -0.431 4.093 3.094 1.00 50.53 H new ATOM 0 HA ILE A 53 1.588 2.385 2.137 1.00 64.34 H new ATOM 0 HB ILE A 53 1.618 4.553 4.294 1.00 52.22 H new ATOM 0 HG12 ILE A 53 2.329 4.640 1.333 1.00 43.11 H new ATOM 0 HG13 ILE A 53 0.873 5.303 2.047 1.00 43.11 H new ATOM 0 HG21 ILE A 53 4.046 4.698 3.922 1.00 21.32 H new ATOM 0 HG22 ILE A 53 3.565 3.107 4.559 1.00 21.32 H new ATOM 0 HG23 ILE A 53 3.960 3.293 2.833 1.00 21.32 H new ATOM 0 HD11 ILE A 53 2.512 7.062 1.607 1.00 55.21 H new ATOM 0 HD12 ILE A 53 2.225 6.900 3.356 1.00 55.21 H new ATOM 0 HD13 ILE A 53 3.704 6.227 2.631 1.00 55.21 H new ATOM 831 N GLU A 54 0.960 2.077 5.395 1.00 1.24 N ATOM 832 CA GLU A 54 1.135 1.206 6.569 1.00 1.23 C ATOM 833 C GLU A 54 0.549 -0.196 6.345 1.00 12.14 C ATOM 834 O GLU A 54 1.162 -1.204 6.707 1.00 52.24 O ATOM 835 CB GLU A 54 0.486 1.849 7.807 1.00 71.34 C ATOM 836 CG GLU A 54 1.200 3.106 8.295 1.00 72.22 C ATOM 837 CD GLU A 54 2.597 2.818 8.822 1.00 15.33 C ATOM 838 OE1 GLU A 54 3.562 2.853 8.032 1.00 23.12 O ATOM 839 OE2 GLU A 54 2.736 2.537 10.034 1.00 54.30 O ATOM 0 H GLU A 54 0.424 2.924 5.584 1.00 1.24 H new ATOM 0 HA GLU A 54 2.207 1.094 6.730 1.00 1.23 H new ATOM 0 HB2 GLU A 54 -0.549 2.098 7.575 1.00 71.34 H new ATOM 0 HB3 GLU A 54 0.464 1.118 8.615 1.00 71.34 H new ATOM 0 HG2 GLU A 54 1.265 3.823 7.477 1.00 72.22 H new ATOM 0 HG3 GLU A 54 0.608 3.573 9.082 1.00 72.22 H new ATOM 846 N ARG A 55 -0.633 -0.257 5.738 1.00 54.13 N ATOM 847 CA ARG A 55 -1.308 -1.536 5.492 1.00 12.31 C ATOM 848 C ARG A 55 -0.513 -2.389 4.487 1.00 62.32 C ATOM 849 O ARG A 55 -0.459 -3.614 4.601 1.00 1.53 O ATOM 850 CB ARG A 55 -2.740 -1.282 4.997 1.00 35.12 C ATOM 851 CG ARG A 55 -3.709 -2.429 5.271 1.00 4.41 C ATOM 852 CD ARG A 55 -5.161 -1.978 5.125 1.00 22.23 C ATOM 853 NE ARG A 55 -5.465 -0.814 5.973 1.00 54.32 N ATOM 854 CZ ARG A 55 -6.674 -0.434 6.307 1.00 65.12 C ATOM 855 NH1 ARG A 55 -7.700 -1.160 5.997 1.00 54.32 N ATOM 856 NH2 ARG A 55 -6.855 0.653 6.993 1.00 33.21 N ATOM 0 H ARG A 55 -1.146 0.560 5.407 1.00 54.13 H new ATOM 0 HA ARG A 55 -1.359 -2.095 6.426 1.00 12.31 H new ATOM 0 HB2 ARG A 55 -3.121 -0.378 5.471 1.00 35.12 H new ATOM 0 HB3 ARG A 55 -2.713 -1.092 3.924 1.00 35.12 H new ATOM 0 HG2 ARG A 55 -3.510 -3.249 4.581 1.00 4.41 H new ATOM 0 HG3 ARG A 55 -3.545 -2.813 6.278 1.00 4.41 H new ATOM 0 HD2 ARG A 55 -5.360 -1.729 4.083 1.00 22.23 H new ATOM 0 HD3 ARG A 55 -5.825 -2.802 5.388 1.00 22.23 H new ATOM 0 HE ARG A 55 -4.681 -0.265 6.325 1.00 54.32 H new ATOM 0 HH11 ARG A 55 -7.571 -2.035 5.489 1.00 54.32 H new ATOM 0 HH12 ARG A 55 -8.638 -0.857 6.261 1.00 54.32 H new ATOM 0 HH21 ARG A 55 -6.054 1.217 7.275 1.00 33.21 H new ATOM 0 HH22 ARG A 55 -7.799 0.943 7.250 1.00 33.21 H new ATOM 870 N LEU A 56 0.115 -1.725 3.511 1.00 71.22 N ATOM 871 CA LEU A 56 1.034 -2.395 2.581 1.00 14.41 C ATOM 872 C LEU A 56 2.250 -2.974 3.320 1.00 2.50 C ATOM 873 O LEU A 56 2.578 -4.150 3.163 1.00 62.43 O ATOM 874 CB LEU A 56 1.514 -1.418 1.490 1.00 1.32 C ATOM 875 CG LEU A 56 0.504 -1.122 0.369 1.00 13.32 C ATOM 876 CD1 LEU A 56 1.000 0.021 -0.519 1.00 75.42 C ATOM 877 CD2 LEU A 56 0.246 -2.376 -0.466 1.00 34.01 C ATOM 0 H LEU A 56 0.005 -0.725 3.343 1.00 71.22 H new ATOM 0 HA LEU A 56 0.486 -3.214 2.115 1.00 14.41 H new ATOM 0 HB2 LEU A 56 1.787 -0.476 1.966 1.00 1.32 H new ATOM 0 HB3 LEU A 56 2.421 -1.822 1.040 1.00 1.32 H new ATOM 0 HG LEU A 56 -0.435 -0.815 0.829 1.00 13.32 H new ATOM 0 HD11 LEU A 56 0.270 0.214 -1.305 1.00 75.42 H new ATOM 0 HD12 LEU A 56 1.130 0.920 0.084 1.00 75.42 H new ATOM 0 HD13 LEU A 56 1.954 -0.255 -0.969 1.00 75.42 H new ATOM 0 HD21 LEU A 56 -0.471 -2.147 -1.254 1.00 34.01 H new ATOM 0 HD22 LEU A 56 1.181 -2.714 -0.913 1.00 34.01 H new ATOM 0 HD23 LEU A 56 -0.156 -3.162 0.173 1.00 34.01 H new ATOM 889 N ARG A 57 2.910 -2.137 4.126 1.00 1.41 N ATOM 890 CA ARG A 57 4.127 -2.551 4.839 1.00 5.23 C ATOM 891 C ARG A 57 3.867 -3.758 5.748 1.00 34.13 C ATOM 892 O ARG A 57 4.577 -4.765 5.679 1.00 60.24 O ATOM 893 CB ARG A 57 4.698 -1.393 5.673 1.00 45.22 C ATOM 894 CG ARG A 57 4.984 -0.123 4.872 1.00 74.24 C ATOM 895 CD ARG A 57 5.860 0.853 5.652 1.00 1.34 C ATOM 896 NE ARG A 57 7.233 0.362 5.781 1.00 53.43 N ATOM 897 CZ ARG A 57 7.783 -0.025 6.900 1.00 24.31 C ATOM 898 NH1 ARG A 57 7.130 0.035 8.012 1.00 63.42 N ATOM 899 NH2 ARG A 57 9.000 -0.465 6.902 1.00 20.51 N ATOM 0 H ARG A 57 2.626 -1.173 4.302 1.00 1.41 H new ATOM 0 HA ARG A 57 4.856 -2.840 4.082 1.00 5.23 H new ATOM 0 HB2 ARG A 57 3.995 -1.155 6.471 1.00 45.22 H new ATOM 0 HB3 ARG A 57 5.621 -1.724 6.149 1.00 45.22 H new ATOM 0 HG2 ARG A 57 5.477 -0.387 3.936 1.00 74.24 H new ATOM 0 HG3 ARG A 57 4.043 0.362 4.611 1.00 74.24 H new ATOM 0 HD2 ARG A 57 5.865 1.820 5.149 1.00 1.34 H new ATOM 0 HD3 ARG A 57 5.435 1.011 6.643 1.00 1.34 H new ATOM 0 HE ARG A 57 7.801 0.319 4.935 1.00 53.43 H new ATOM 0 HH11 ARG A 57 6.173 0.388 8.023 1.00 63.42 H new ATOM 0 HH12 ARG A 57 7.571 -0.270 8.880 1.00 63.42 H new ATOM 0 HH21 ARG A 57 9.528 -0.509 6.030 1.00 20.51 H new ATOM 0 HH22 ARG A 57 9.431 -0.768 7.775 1.00 20.51 H new ATOM 913 N ALA A 58 2.840 -3.652 6.591 1.00 71.34 N ATOM 914 CA ALA A 58 2.479 -4.724 7.522 1.00 41.03 C ATOM 915 C ALA A 58 2.179 -6.044 6.789 1.00 43.11 C ATOM 916 O ALA A 58 2.763 -7.082 7.100 1.00 13.10 O ATOM 917 CB ALA A 58 1.282 -4.299 8.367 1.00 64.31 C ATOM 0 H ALA A 58 2.239 -2.830 6.649 1.00 71.34 H new ATOM 0 HA ALA A 58 3.335 -4.902 8.173 1.00 41.03 H new ATOM 0 HB1 ALA A 58 1.020 -5.102 9.056 1.00 64.31 H new ATOM 0 HB2 ALA A 58 1.536 -3.403 8.933 1.00 64.31 H new ATOM 0 HB3 ALA A 58 0.433 -4.089 7.716 1.00 64.31 H new ATOM 923 N TYR A 59 1.276 -5.988 5.808 1.00 4.53 N ATOM 924 CA TYR A 59 0.901 -7.175 5.025 1.00 14.14 C ATOM 925 C TYR A 59 2.120 -7.814 4.338 1.00 11.43 C ATOM 926 O TYR A 59 2.444 -8.979 4.574 1.00 4.53 O ATOM 927 CB TYR A 59 -0.154 -6.802 3.970 1.00 3.42 C ATOM 928 CG TYR A 59 -0.468 -7.918 2.987 1.00 31.30 C ATOM 929 CD1 TYR A 59 -1.392 -8.909 3.299 1.00 12.14 C ATOM 930 CD2 TYR A 59 0.162 -7.976 1.746 1.00 1.22 C ATOM 931 CE1 TYR A 59 -1.671 -9.927 2.407 1.00 73.22 C ATOM 932 CE2 TYR A 59 -0.111 -8.992 0.855 1.00 12.42 C ATOM 933 CZ TYR A 59 -1.031 -9.962 1.184 1.00 42.51 C ATOM 934 OH TYR A 59 -1.298 -10.979 0.293 1.00 5.14 O ATOM 0 H TYR A 59 0.789 -5.135 5.534 1.00 4.53 H new ATOM 0 HA TYR A 59 0.484 -7.907 5.717 1.00 14.14 H new ATOM 0 HB2 TYR A 59 -1.073 -6.510 4.478 1.00 3.42 H new ATOM 0 HB3 TYR A 59 0.194 -5.931 3.415 1.00 3.42 H new ATOM 0 HD1 TYR A 59 -1.899 -8.883 4.252 1.00 12.14 H new ATOM 0 HD2 TYR A 59 0.877 -7.212 1.477 1.00 1.22 H new ATOM 0 HE1 TYR A 59 -2.387 -10.693 2.666 1.00 73.22 H new ATOM 0 HE2 TYR A 59 0.395 -9.027 -0.098 1.00 12.42 H new ATOM 0 HH TYR A 59 -0.764 -10.852 -0.518 1.00 5.14 H new ATOM 944 N GLN A 60 2.798 -7.033 3.503 1.00 51.02 N ATOM 945 CA GLN A 60 3.921 -7.529 2.698 1.00 45.44 C ATOM 946 C GLN A 60 5.020 -8.153 3.589 1.00 52.24 C ATOM 947 O GLN A 60 5.705 -9.092 3.187 1.00 74.34 O ATOM 948 CB GLN A 60 4.486 -6.368 1.854 1.00 52.53 C ATOM 949 CG GLN A 60 5.251 -6.785 0.592 1.00 32.32 C ATOM 950 CD GLN A 60 6.622 -7.382 0.865 1.00 55.33 C ATOM 951 OE1 GLN A 60 7.097 -8.229 0.121 1.00 20.54 O ATOM 952 NE2 GLN A 60 7.288 -6.924 1.909 1.00 4.40 N ATOM 0 H GLN A 60 2.590 -6.044 3.362 1.00 51.02 H new ATOM 0 HA GLN A 60 3.563 -8.317 2.036 1.00 45.44 H new ATOM 0 HB2 GLN A 60 3.661 -5.719 1.561 1.00 52.53 H new ATOM 0 HB3 GLN A 60 5.150 -5.774 2.482 1.00 52.53 H new ATOM 0 HG2 GLN A 60 4.653 -7.512 0.042 1.00 32.32 H new ATOM 0 HG3 GLN A 60 5.368 -5.914 -0.053 1.00 32.32 H new ATOM 0 HE21 GLN A 60 6.867 -6.217 2.512 1.00 4.40 H new ATOM 0 HE22 GLN A 60 8.223 -7.277 2.112 1.00 4.40 H new ATOM 961 N ASP A 61 5.166 -7.631 4.804 1.00 11.33 N ATOM 962 CA ASP A 61 6.173 -8.129 5.746 1.00 11.33 C ATOM 963 C ASP A 61 5.715 -9.425 6.445 1.00 45.22 C ATOM 964 O ASP A 61 6.474 -10.395 6.542 1.00 24.01 O ATOM 965 CB ASP A 61 6.479 -7.045 6.788 1.00 10.31 C ATOM 966 CG ASP A 61 7.668 -7.394 7.666 1.00 34.21 C ATOM 967 OD1 ASP A 61 8.810 -7.057 7.289 1.00 2.21 O ATOM 968 OD2 ASP A 61 7.467 -8.001 8.738 1.00 31.42 O ATOM 0 H ASP A 61 4.600 -6.862 5.163 1.00 11.33 H new ATOM 0 HA ASP A 61 7.075 -8.366 5.182 1.00 11.33 H new ATOM 0 HB2 ASP A 61 6.674 -6.102 6.278 1.00 10.31 H new ATOM 0 HB3 ASP A 61 5.601 -6.893 7.416 1.00 10.31 H new ATOM 973 N GLN A 62 4.467 -9.444 6.917 1.00 54.45 N ATOM 974 CA GLN A 62 3.946 -10.573 7.704 1.00 70.41 C ATOM 975 C GLN A 62 3.738 -11.840 6.850 1.00 12.21 C ATOM 976 O GLN A 62 3.893 -12.959 7.345 1.00 11.42 O ATOM 977 CB GLN A 62 2.629 -10.184 8.394 1.00 22.03 C ATOM 978 CG GLN A 62 1.477 -9.900 7.430 1.00 12.44 C ATOM 979 CD GLN A 62 0.231 -9.364 8.113 1.00 50.11 C ATOM 980 OE1 GLN A 62 -0.885 -9.611 7.676 1.00 54.11 O ATOM 981 NE2 GLN A 62 0.408 -8.605 9.177 1.00 31.51 N ATOM 0 H GLN A 62 3.795 -8.691 6.770 1.00 54.45 H new ATOM 0 HA GLN A 62 4.698 -10.807 8.458 1.00 70.41 H new ATOM 0 HB2 GLN A 62 2.334 -10.988 9.068 1.00 22.03 H new ATOM 0 HB3 GLN A 62 2.801 -9.300 9.008 1.00 22.03 H new ATOM 0 HG2 GLN A 62 1.809 -9.180 6.682 1.00 12.44 H new ATOM 0 HG3 GLN A 62 1.224 -10.818 6.899 1.00 12.44 H new ATOM 0 HE21 GLN A 62 1.351 -8.417 9.518 1.00 31.51 H new ATOM 0 HE22 GLN A 62 -0.398 -8.206 9.659 1.00 31.51 H new