USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 49 HIS : no HE2:sc= 0.648 K(o=1.9,f=-4.5!) USER MOD Set 1.2: A 58 SER OG : rot 157:sc= 1.28 USER MOD Single : A 45 GLN : amide:sc= 0.69 K(o=0.69,f=-3.4!) USER MOD Single : A 46 HIS : no HD1:sc= 0.156 K(o=0.16,f=-6.5!) USER MOD Single : A 48 CYS SG : rot -114:sc= -0.179 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.884 K(o=0.88,f=-0.95) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 87:sc= 1.09 USER MOD Single : A 73 GLN : amide:sc= 1.09 K(o=1.1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 1.018 0.012 -1.956 1.00 0.00 N ATOM 298 CA CYS A 44 0.269 -1.026 -1.261 1.00 0.00 C ATOM 299 C CYS A 44 -0.060 -2.221 -2.147 1.00 0.00 C ATOM 300 O CYS A 44 -0.991 -2.189 -2.945 1.00 0.00 O ATOM 301 CB CYS A 44 -0.933 -0.417 -0.556 1.00 0.00 C ATOM 302 SG CYS A 44 -0.349 0.685 0.750 1.00 0.00 S ATOM 0 HA CYS A 44 0.908 -1.453 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.548 0.134 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.560 -1.202 -0.134 1.00 0.00 H new ATOM 307 N GLN A 45 0.722 -3.284 -1.963 1.00 0.00 N ATOM 308 CA GLN A 45 0.716 -4.508 -2.727 1.00 0.00 C ATOM 309 C GLN A 45 -0.653 -5.165 -2.893 1.00 0.00 C ATOM 310 O GLN A 45 -1.077 -5.422 -4.019 1.00 0.00 O ATOM 311 CB GLN A 45 1.692 -5.463 -2.033 1.00 0.00 C ATOM 312 CG GLN A 45 2.259 -6.464 -3.025 1.00 0.00 C ATOM 313 CD GLN A 45 3.293 -7.342 -2.364 1.00 0.00 C ATOM 314 OE1 GLN A 45 4.290 -6.844 -1.852 1.00 0.00 O ATOM 315 NE2 GLN A 45 3.058 -8.640 -2.298 1.00 0.00 N ATOM 0 H GLN A 45 1.422 -3.303 -1.221 1.00 0.00 H new ATOM 0 HA GLN A 45 1.014 -4.268 -3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.503 -4.895 -1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.182 -5.991 -1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.455 -7.080 -3.427 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.707 -5.936 -3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.221 -9.030 -2.732 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.713 -9.253 -1.813 1.00 0.00 H new ATOM 324 N HIS A 46 -1.289 -5.499 -1.767 1.00 0.00 N ATOM 325 CA HIS A 46 -2.511 -6.290 -1.721 1.00 0.00 C ATOM 326 C HIS A 46 -3.778 -5.444 -1.654 1.00 0.00 C ATOM 327 O HIS A 46 -4.440 -5.278 -2.675 1.00 0.00 O ATOM 328 CB HIS A 46 -2.447 -7.230 -0.522 1.00 0.00 C ATOM 329 CG HIS A 46 -1.528 -8.412 -0.650 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.464 -9.355 0.372 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.656 -8.769 -1.645 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.538 -10.225 -0.029 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.044 -9.938 -1.242 1.00 0.00 N ATOM 0 H HIS A 46 -0.957 -5.218 -0.844 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.570 -6.852 -2.653 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.141 -6.652 0.350 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.453 -7.599 -0.323 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.481 -8.237 -2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.219 -11.072 0.561 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.647 -10.477 -1.763 1.00 0.00 H new ATOM 341 N LEU A 47 -4.171 -4.978 -0.460 1.00 0.00 N ATOM 342 CA LEU A 47 -5.393 -4.198 -0.308 1.00 0.00 C ATOM 343 C LEU A 47 -5.252 -3.133 0.772 1.00 0.00 C ATOM 344 O LEU A 47 -4.226 -3.044 1.450 1.00 0.00 O ATOM 345 CB LEU A 47 -6.641 -5.095 -0.161 1.00 0.00 C ATOM 346 CG LEU A 47 -6.792 -6.011 1.069 1.00 0.00 C ATOM 347 CD1 LEU A 47 -5.785 -7.161 1.096 1.00 0.00 C ATOM 348 CD2 LEU A 47 -6.752 -5.268 2.403 1.00 0.00 C ATOM 0 H LEU A 47 -3.658 -5.131 0.408 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.555 -3.646 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.514 -4.443 -0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.690 -5.730 -1.046 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.791 -6.430 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -5.947 -7.766 1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.916 -7.780 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.772 -6.758 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -6.865 -5.981 3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.798 -4.750 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.565 -4.543 2.440 1.00 0.00 H new ATOM 360 N CYS A 48 -6.281 -2.295 0.911 1.00 0.00 N ATOM 361 CA CYS A 48 -6.256 -1.172 1.825 1.00 0.00 C ATOM 362 C CYS A 48 -7.675 -0.885 2.274 1.00 0.00 C ATOM 363 O CYS A 48 -8.631 -1.458 1.753 1.00 0.00 O ATOM 364 CB CYS A 48 -5.710 0.085 1.120 1.00 0.00 C ATOM 365 SG CYS A 48 -4.561 -0.148 -0.258 1.00 0.00 S ATOM 0 H CYS A 48 -7.152 -2.384 0.388 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.615 -1.417 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.561 0.658 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.212 0.699 1.870 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.389 0.309 0.072 1.00 0.00 H new ATOM 370 N HIS A 49 -7.779 0.043 3.217 1.00 0.00 N ATOM 371 CA HIS A 49 -8.996 0.551 3.799 1.00 0.00 C ATOM 372 C HIS A 49 -8.917 2.061 3.601 1.00 0.00 C ATOM 373 O HIS A 49 -7.920 2.668 3.989 1.00 0.00 O ATOM 374 CB HIS A 49 -9.021 0.227 5.294 1.00 0.00 C ATOM 375 CG HIS A 49 -8.659 -1.190 5.671 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.606 -2.078 6.180 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.429 -1.798 5.700 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.910 -3.171 6.510 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.597 -3.040 6.268 1.00 0.00 N ATOM 0 H HIS A 49 -6.952 0.486 3.617 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.889 0.118 3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.335 0.904 5.804 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -10.020 0.439 5.675 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.610 -1.927 6.279 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.500 -1.379 5.343 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.356 -4.062 6.926 1.00 0.00 H new ATOM 387 N ASN A 50 -9.925 2.658 2.967 1.00 0.00 N ATOM 388 CA ASN A 50 -9.978 4.097 2.725 1.00 0.00 C ATOM 389 C ASN A 50 -10.697 4.734 3.911 1.00 0.00 C ATOM 390 O ASN A 50 -11.638 4.137 4.434 1.00 0.00 O ATOM 391 CB ASN A 50 -10.714 4.383 1.412 1.00 0.00 C ATOM 392 CG ASN A 50 -9.959 3.979 0.170 1.00 0.00 C ATOM 393 OD1 ASN A 50 -8.737 3.862 0.121 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.721 3.816 -0.891 1.00 0.00 N ATOM 0 H ASN A 50 -10.733 2.152 2.605 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.976 4.515 2.631 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.671 3.861 1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.933 5.449 1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -10.300 3.585 -1.791 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.733 3.921 -0.813 1.00 0.00 H new ATOM 401 N TYR A 51 -10.270 5.920 4.351 1.00 0.00 N ATOM 402 CA TYR A 51 -10.847 6.587 5.513 1.00 0.00 C ATOM 403 C TYR A 51 -10.439 8.059 5.542 1.00 0.00 C ATOM 404 O TYR A 51 -9.678 8.518 4.692 1.00 0.00 O ATOM 405 CB TYR A 51 -10.420 5.875 6.816 1.00 0.00 C ATOM 406 CG TYR A 51 -9.043 6.222 7.371 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.937 6.396 6.517 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.876 6.410 8.756 1.00 0.00 C ATOM 409 CE1 TYR A 51 -6.688 6.778 7.032 1.00 0.00 C ATOM 410 CE2 TYR A 51 -7.628 6.798 9.274 1.00 0.00 C ATOM 411 CZ TYR A 51 -6.540 7.001 8.409 1.00 0.00 C ATOM 412 OH TYR A 51 -5.325 7.368 8.906 1.00 0.00 O ATOM 0 H TYR A 51 -9.514 6.443 3.909 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.933 6.534 5.437 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -11.161 6.098 7.583 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.455 4.800 6.642 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.051 6.234 5.455 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.711 6.255 9.424 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.844 6.900 6.370 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.506 6.940 10.338 1.00 0.00 H new ATOM 0 HH TYR A 51 -5.390 7.485 9.877 1.00 0.00 H new ATOM 422 N VAL A 52 -10.924 8.805 6.536 1.00 0.00 N ATOM 423 CA VAL A 52 -10.552 10.186 6.728 1.00 0.00 C ATOM 424 C VAL A 52 -9.027 10.284 6.824 1.00 0.00 C ATOM 425 O VAL A 52 -8.389 9.470 7.488 1.00 0.00 O ATOM 426 CB VAL A 52 -11.280 10.707 7.974 1.00 0.00 C ATOM 427 CG1 VAL A 52 -10.803 10.046 9.276 1.00 0.00 C ATOM 428 CG2 VAL A 52 -11.121 12.217 8.067 1.00 0.00 C ATOM 0 H VAL A 52 -11.588 8.456 7.227 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.851 10.813 5.888 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.332 10.444 7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.358 10.459 10.118 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.973 8.971 9.222 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -9.739 10.238 9.413 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.639 12.584 8.953 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.063 12.468 8.136 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.547 12.683 7.179 1.00 0.00 H new ATOM 438 N GLY A 53 -8.436 11.249 6.119 1.00 0.00 N ATOM 439 CA GLY A 53 -6.991 11.396 6.057 1.00 0.00 C ATOM 440 C GLY A 53 -6.428 10.693 4.821 1.00 0.00 C ATOM 441 O GLY A 53 -5.387 11.108 4.319 1.00 0.00 O ATOM 0 H GLY A 53 -8.948 11.946 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.729 12.454 6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.539 10.978 6.957 1.00 0.00 H new ATOM 445 N GLY A 54 -7.104 9.654 4.311 1.00 0.00 N ATOM 446 CA GLY A 54 -6.668 8.958 3.108 1.00 0.00 C ATOM 447 C GLY A 54 -7.017 7.478 3.136 1.00 0.00 C ATOM 448 O GLY A 54 -8.133 7.075 2.807 1.00 0.00 O ATOM 0 H GLY A 54 -7.960 9.281 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.130 9.421 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.590 9.072 2.996 1.00 0.00 H new ATOM 452 N TYR A 55 -6.038 6.657 3.504 1.00 0.00 N ATOM 453 CA TYR A 55 -6.172 5.212 3.547 1.00 0.00 C ATOM 454 C TYR A 55 -5.091 4.610 4.437 1.00 0.00 C ATOM 455 O TYR A 55 -4.095 5.271 4.731 1.00 0.00 O ATOM 456 CB TYR A 55 -6.078 4.640 2.124 1.00 0.00 C ATOM 457 CG TYR A 55 -4.760 4.912 1.420 1.00 0.00 C ATOM 458 CD1 TYR A 55 -4.571 6.101 0.692 1.00 0.00 C ATOM 459 CD2 TYR A 55 -3.693 4.007 1.560 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.322 6.383 0.109 1.00 0.00 C ATOM 461 CE2 TYR A 55 -2.445 4.289 0.979 1.00 0.00 C ATOM 462 CZ TYR A 55 -2.255 5.480 0.263 1.00 0.00 C ATOM 463 OH TYR A 55 -1.023 5.764 -0.253 1.00 0.00 O ATOM 0 H TYR A 55 -5.115 6.987 3.785 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.145 4.955 3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.236 3.562 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.888 5.056 1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -5.387 6.799 0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.833 3.092 2.116 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.183 7.293 -0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -1.631 3.587 1.084 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.407 5.029 -0.051 1.00 0.00 H new ATOM 473 N PHE A 56 -5.295 3.361 4.853 1.00 0.00 N ATOM 474 CA PHE A 56 -4.331 2.551 5.580 1.00 0.00 C ATOM 475 C PHE A 56 -4.377 1.172 4.926 1.00 0.00 C ATOM 476 O PHE A 56 -5.447 0.714 4.539 1.00 0.00 O ATOM 477 CB PHE A 56 -4.613 2.535 7.086 1.00 0.00 C ATOM 478 CG PHE A 56 -5.967 1.996 7.502 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.075 2.860 7.573 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.102 0.652 7.898 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.305 2.391 8.063 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.330 0.185 8.396 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.429 1.058 8.492 1.00 0.00 C ATOM 0 H PHE A 56 -6.173 2.870 4.684 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.323 2.961 5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.841 1.939 7.574 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.517 3.553 7.464 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.980 3.886 7.250 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.261 -0.021 7.819 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.156 3.055 8.110 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.430 -0.845 8.705 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.367 0.705 8.895 1.00 0.00 H new ATOM 493 N CYS A 57 -3.221 0.542 4.726 1.00 0.00 N ATOM 494 CA CYS A 57 -3.096 -0.691 3.967 1.00 0.00 C ATOM 495 C CYS A 57 -3.123 -1.934 4.841 1.00 0.00 C ATOM 496 O CYS A 57 -3.051 -1.851 6.066 1.00 0.00 O ATOM 497 CB CYS A 57 -1.875 -0.622 3.060 1.00 0.00 C ATOM 498 SG CYS A 57 -1.951 0.857 2.025 1.00 0.00 S ATOM 0 H CYS A 57 -2.333 0.883 5.095 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.978 -0.787 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.966 -0.608 3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.828 -1.512 2.433 1.00 0.00 H new ATOM 503 N SER A 58 -3.268 -3.095 4.204 1.00 0.00 N ATOM 504 CA SER A 58 -3.312 -4.402 4.846 1.00 0.00 C ATOM 505 C SER A 58 -2.942 -5.452 3.792 1.00 0.00 C ATOM 506 O SER A 58 -2.670 -5.100 2.644 1.00 0.00 O ATOM 507 CB SER A 58 -4.707 -4.635 5.453 1.00 0.00 C ATOM 508 OG SER A 58 -4.953 -3.789 6.559 1.00 0.00 O ATOM 0 H SER A 58 -3.361 -3.150 3.190 1.00 0.00 H new ATOM 0 HA SER A 58 -2.600 -4.470 5.669 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.467 -4.465 4.690 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.797 -5.675 5.766 1.00 0.00 H new ATOM 0 HG SER A 58 -5.920 -3.693 6.689 1.00 0.00 H new ATOM 514 N CYS A 59 -2.927 -6.733 4.169 1.00 0.00 N ATOM 515 CA CYS A 59 -2.566 -7.822 3.268 1.00 0.00 C ATOM 516 C CYS A 59 -3.638 -8.896 3.284 1.00 0.00 C ATOM 517 O CYS A 59 -4.498 -8.917 4.163 1.00 0.00 O ATOM 518 CB CYS A 59 -1.217 -8.450 3.648 1.00 0.00 C ATOM 519 SG CYS A 59 0.183 -7.324 3.758 1.00 0.00 S ATOM 0 H CYS A 59 -3.166 -7.041 5.111 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.480 -7.399 2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.331 -8.950 4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.980 -9.221 2.915 1.00 0.00 H new ATOM 524 N ARG A 60 -3.582 -9.782 2.291 1.00 0.00 N ATOM 525 CA ARG A 60 -4.473 -10.926 2.191 1.00 0.00 C ATOM 526 C ARG A 60 -4.121 -11.890 3.336 1.00 0.00 C ATOM 527 O ARG A 60 -3.004 -11.824 3.856 1.00 0.00 O ATOM 528 CB ARG A 60 -4.283 -11.576 0.811 1.00 0.00 C ATOM 529 CG ARG A 60 -4.701 -10.601 -0.301 1.00 0.00 C ATOM 530 CD ARG A 60 -4.066 -10.936 -1.653 1.00 0.00 C ATOM 531 NE ARG A 60 -4.182 -9.792 -2.570 1.00 0.00 N ATOM 532 CZ ARG A 60 -3.603 -9.724 -3.777 1.00 0.00 C ATOM 533 NH1 ARG A 60 -2.940 -10.780 -4.259 1.00 0.00 N ATOM 534 NH2 ARG A 60 -3.693 -8.600 -4.497 1.00 0.00 N ATOM 0 H ARG A 60 -2.908 -9.721 1.528 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.521 -10.641 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.240 -11.864 0.678 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.877 -12.488 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.786 -10.615 -0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.420 -9.588 -0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.016 -11.195 -1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.555 -11.809 -2.086 1.00 0.00 H new ATOM 0 HE ARG A 60 -4.742 -8.995 -2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.875 -11.636 -3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.499 -10.730 -5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.201 -7.797 -4.127 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.253 -8.546 -5.416 1.00 0.00 H new ATOM 548 N PRO A 61 -5.035 -12.776 3.764 1.00 0.00 N ATOM 549 CA PRO A 61 -4.724 -13.713 4.828 1.00 0.00 C ATOM 550 C PRO A 61 -3.518 -14.566 4.437 1.00 0.00 C ATOM 551 O PRO A 61 -3.336 -14.903 3.269 1.00 0.00 O ATOM 552 CB PRO A 61 -5.967 -14.576 5.037 1.00 0.00 C ATOM 553 CG PRO A 61 -7.093 -13.769 4.385 1.00 0.00 C ATOM 554 CD PRO A 61 -6.393 -12.968 3.286 1.00 0.00 C ATOM 0 HA PRO A 61 -4.465 -13.195 5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.856 -15.555 4.571 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.160 -14.747 6.096 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.863 -14.421 3.973 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.582 -13.113 5.106 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.405 -13.506 2.338 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.890 -12.013 3.117 1.00 0.00 H new ATOM 562 N GLY A 62 -2.708 -14.922 5.428 1.00 0.00 N ATOM 563 CA GLY A 62 -1.486 -15.684 5.223 1.00 0.00 C ATOM 564 C GLY A 62 -0.315 -14.819 4.739 1.00 0.00 C ATOM 565 O GLY A 62 0.702 -15.370 4.323 1.00 0.00 O ATOM 0 H GLY A 62 -2.885 -14.687 6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.208 -16.173 6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.674 -16.472 4.494 1.00 0.00 H new ATOM 569 N TYR A 63 -0.431 -13.485 4.798 1.00 0.00 N ATOM 570 CA TYR A 63 0.628 -12.551 4.448 1.00 0.00 C ATOM 571 C TYR A 63 0.655 -11.417 5.473 1.00 0.00 C ATOM 572 O TYR A 63 -0.337 -11.195 6.166 1.00 0.00 O ATOM 573 CB TYR A 63 0.471 -12.020 3.016 1.00 0.00 C ATOM 574 CG TYR A 63 0.356 -13.084 1.939 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.910 -13.602 1.615 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.450 -13.374 1.104 1.00 0.00 C ATOM 577 CE1 TYR A 63 -1.071 -14.453 0.510 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.296 -14.237 0.007 1.00 0.00 C ATOM 579 CZ TYR A 63 0.038 -14.787 -0.283 1.00 0.00 C ATOM 580 OH TYR A 63 -0.110 -15.600 -1.367 1.00 0.00 O ATOM 0 H TYR A 63 -1.289 -13.022 5.099 1.00 0.00 H new ATOM 0 HA TYR A 63 1.583 -13.075 4.473 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.416 -11.388 2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.326 -11.384 2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.766 -13.343 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.414 -12.931 1.308 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.046 -14.850 0.271 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.146 -14.478 -0.614 1.00 0.00 H new ATOM 0 HH TYR A 63 0.759 -15.726 -1.802 1.00 0.00 H new ATOM 590 N GLU A 64 1.790 -10.719 5.573 1.00 0.00 N ATOM 591 CA GLU A 64 2.034 -9.634 6.509 1.00 0.00 C ATOM 592 C GLU A 64 2.765 -8.500 5.791 1.00 0.00 C ATOM 593 O GLU A 64 3.507 -8.740 4.832 1.00 0.00 O ATOM 594 CB GLU A 64 2.885 -10.172 7.670 1.00 0.00 C ATOM 595 CG GLU A 64 3.138 -9.166 8.805 1.00 0.00 C ATOM 596 CD GLU A 64 1.854 -8.562 9.365 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.429 -7.523 8.810 1.00 0.00 O ATOM 598 OE2 GLU A 64 1.316 -9.151 10.327 1.00 0.00 O ATOM 0 H GLU A 64 2.594 -10.908 4.975 1.00 0.00 H new ATOM 0 HA GLU A 64 1.092 -9.248 6.899 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.393 -11.051 8.086 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.846 -10.502 7.275 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.680 -9.663 9.610 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.779 -8.365 8.437 1.00 0.00 H new ATOM 605 N LEU A 65 2.548 -7.267 6.261 1.00 0.00 N ATOM 606 CA LEU A 65 3.204 -6.089 5.722 1.00 0.00 C ATOM 607 C LEU A 65 4.623 -5.988 6.260 1.00 0.00 C ATOM 608 O LEU A 65 4.874 -6.266 7.431 1.00 0.00 O ATOM 609 CB LEU A 65 2.485 -4.791 6.134 1.00 0.00 C ATOM 610 CG LEU A 65 1.234 -4.404 5.339 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.642 -3.134 5.956 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.565 -4.103 3.872 1.00 0.00 C ATOM 0 H LEU A 65 1.908 -7.066 7.029 1.00 0.00 H new ATOM 0 HA LEU A 65 3.188 -6.196 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.205 -4.878 7.184 1.00 0.00 H new ATOM 0 HB3 LEU A 65 3.199 -3.971 6.061 1.00 0.00 H new ATOM 0 HG LEU A 65 0.536 -5.240 5.376 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.251 -2.843 5.403 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.378 -3.324 6.996 1.00 0.00 H new ATOM 0 HD13 LEU A 65 1.377 -2.330 5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.652 -3.832 3.341 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.273 -3.276 3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.005 -4.986 3.410 1.00 0.00 H new ATOM 624 N GLN A 66 5.532 -5.536 5.400 1.00 0.00 N ATOM 625 CA GLN A 66 6.923 -5.327 5.759 1.00 0.00 C ATOM 626 C GLN A 66 7.125 -3.899 6.267 1.00 0.00 C ATOM 627 O GLN A 66 6.183 -3.110 6.316 1.00 0.00 O ATOM 628 CB GLN A 66 7.806 -5.686 4.560 1.00 0.00 C ATOM 629 CG GLN A 66 7.459 -7.089 4.038 1.00 0.00 C ATOM 630 CD GLN A 66 7.420 -8.128 5.159 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.457 -8.417 5.745 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.247 -8.685 5.462 1.00 0.00 N ATOM 0 H GLN A 66 5.318 -5.304 4.430 1.00 0.00 H new ATOM 0 HA GLN A 66 7.217 -5.981 6.580 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.668 -4.952 3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.856 -5.649 4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.491 -7.060 3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.194 -7.389 3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.407 -8.416 4.949 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.190 -9.380 6.206 1.00 0.00 H new ATOM 641 N GLU A 67 8.365 -3.549 6.618 1.00 0.00 N ATOM 642 CA GLU A 67 8.709 -2.264 7.222 1.00 0.00 C ATOM 643 C GLU A 67 8.257 -1.032 6.434 1.00 0.00 C ATOM 644 O GLU A 67 8.048 0.025 7.025 1.00 0.00 O ATOM 645 CB GLU A 67 10.213 -2.204 7.515 1.00 0.00 C ATOM 646 CG GLU A 67 10.651 -3.292 8.506 1.00 0.00 C ATOM 647 CD GLU A 67 12.125 -3.141 8.863 1.00 0.00 C ATOM 648 OE1 GLU A 67 12.951 -3.687 8.101 1.00 0.00 O ATOM 649 OE2 GLU A 67 12.397 -2.471 9.883 1.00 0.00 O ATOM 0 H GLU A 67 9.170 -4.162 6.487 1.00 0.00 H new ATOM 0 HA GLU A 67 8.142 -2.219 8.152 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.768 -2.317 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.465 -1.223 7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.046 -3.231 9.410 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.477 -4.276 8.072 1.00 0.00 H new ATOM 656 N ASP A 68 8.103 -1.156 5.116 1.00 0.00 N ATOM 657 CA ASP A 68 7.645 -0.056 4.270 1.00 0.00 C ATOM 658 C ASP A 68 6.141 0.197 4.431 1.00 0.00 C ATOM 659 O ASP A 68 5.640 1.217 3.971 1.00 0.00 O ATOM 660 CB ASP A 68 8.024 -0.299 2.798 1.00 0.00 C ATOM 661 CG ASP A 68 7.236 -1.407 2.099 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.543 -2.179 2.800 1.00 0.00 O ATOM 663 OD2 ASP A 68 7.334 -1.479 0.856 1.00 0.00 O ATOM 0 H ASP A 68 8.292 -2.019 4.607 1.00 0.00 H new ATOM 0 HA ASP A 68 8.156 0.848 4.600 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.883 0.630 2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 68 9.085 -0.542 2.748 1.00 0.00 H new ATOM 668 N ARG A 69 5.420 -0.741 5.055 1.00 0.00 N ATOM 669 CA ARG A 69 3.980 -0.716 5.254 1.00 0.00 C ATOM 670 C ARG A 69 3.217 -0.687 3.932 1.00 0.00 C ATOM 671 O ARG A 69 2.066 -0.256 3.879 1.00 0.00 O ATOM 672 CB ARG A 69 3.561 0.428 6.185 1.00 0.00 C ATOM 673 CG ARG A 69 3.631 0.002 7.650 1.00 0.00 C ATOM 674 CD ARG A 69 5.072 -0.139 8.149 1.00 0.00 C ATOM 675 NE ARG A 69 5.118 -0.367 9.598 1.00 0.00 N ATOM 676 CZ ARG A 69 6.233 -0.304 10.340 1.00 0.00 C ATOM 677 NH1 ARG A 69 7.413 -0.018 9.776 1.00 0.00 N ATOM 678 NH2 ARG A 69 6.160 -0.528 11.655 1.00 0.00 N ATOM 0 H ARG A 69 5.853 -1.575 5.451 1.00 0.00 H new ATOM 0 HA ARG A 69 3.709 -1.649 5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.210 1.289 6.022 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.546 0.744 5.943 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.107 0.734 8.264 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.112 -0.948 7.774 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.558 -0.968 7.633 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.633 0.762 7.903 1.00 0.00 H new ATOM 0 HE ARG A 69 4.243 -0.588 10.073 1.00 0.00 H new ATOM 0 HH11 ARG A 69 7.470 0.155 8.772 1.00 0.00 H new ATOM 0 HH12 ARG A 69 8.255 0.027 10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 69 5.261 -0.745 12.086 1.00 0.00 H new ATOM 0 HH22 ARG A 69 7.003 -0.482 12.228 1.00 0.00 H new ATOM 692 N HIS A 70 3.841 -1.199 2.873 1.00 0.00 N ATOM 693 CA HIS A 70 3.239 -1.237 1.553 1.00 0.00 C ATOM 694 C HIS A 70 3.375 -2.627 0.937 1.00 0.00 C ATOM 695 O HIS A 70 2.441 -3.149 0.330 1.00 0.00 O ATOM 696 CB HIS A 70 3.925 -0.217 0.640 1.00 0.00 C ATOM 697 CG HIS A 70 3.983 1.204 1.132 1.00 0.00 C ATOM 698 ND1 HIS A 70 5.120 1.981 0.924 1.00 0.00 N ATOM 699 CD2 HIS A 70 3.035 1.965 1.760 1.00 0.00 C ATOM 700 CE1 HIS A 70 4.835 3.161 1.478 1.00 0.00 C ATOM 701 NE2 HIS A 70 3.598 3.202 1.998 1.00 0.00 N ATOM 0 H HIS A 70 4.779 -1.598 2.912 1.00 0.00 H new ATOM 0 HA HIS A 70 2.181 -0.994 1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.945 -0.556 0.459 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.412 -0.223 -0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.034 1.655 2.021 1.00 0.00 H new ATOM 0 HE1 HIS A 70 5.524 3.992 1.505 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.161 3.991 2.474 1.00 0.00 H new ATOM 709 N SER A 71 4.561 -3.215 1.092 1.00 0.00 N ATOM 710 CA SER A 71 4.879 -4.521 0.539 1.00 0.00 C ATOM 711 C SER A 71 4.382 -5.619 1.474 1.00 0.00 C ATOM 712 O SER A 71 4.612 -5.543 2.682 1.00 0.00 O ATOM 713 CB SER A 71 6.385 -4.645 0.309 1.00 0.00 C ATOM 714 OG SER A 71 6.800 -3.730 -0.687 1.00 0.00 O ATOM 0 H SER A 71 5.331 -2.791 1.610 1.00 0.00 H new ATOM 0 HA SER A 71 4.377 -4.632 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.920 -4.451 1.238 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.632 -5.662 0.005 1.00 0.00 H new ATOM 0 HG SER A 71 7.007 -2.867 -0.272 1.00 0.00 H new ATOM 720 N CYS A 72 3.729 -6.638 0.906 1.00 0.00 N ATOM 721 CA CYS A 72 3.199 -7.793 1.621 1.00 0.00 C ATOM 722 C CYS A 72 3.974 -9.041 1.224 1.00 0.00 C ATOM 723 O CYS A 72 4.303 -9.221 0.052 1.00 0.00 O ATOM 724 CB CYS A 72 1.725 -8.053 1.281 1.00 0.00 C ATOM 725 SG CYS A 72 0.548 -6.786 1.787 1.00 0.00 S ATOM 0 H CYS A 72 3.551 -6.678 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 72 3.295 -7.577 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.642 -8.185 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.430 -8.996 1.741 1.00 0.00 H new ATOM 730 N GLN A 73 4.237 -9.926 2.181 1.00 0.00 N ATOM 731 CA GLN A 73 4.827 -11.228 1.889 1.00 0.00 C ATOM 732 C GLN A 73 4.340 -12.226 2.921 1.00 0.00 C ATOM 733 O GLN A 73 3.697 -11.853 3.900 1.00 0.00 O ATOM 734 CB GLN A 73 6.358 -11.196 1.805 1.00 0.00 C ATOM 735 CG GLN A 73 6.973 -10.413 2.960 1.00 0.00 C ATOM 736 CD GLN A 73 8.493 -10.519 2.972 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.165 -9.878 2.170 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.049 -11.321 3.870 1.00 0.00 N ATOM 0 H GLN A 73 4.050 -9.764 3.170 1.00 0.00 H new ATOM 0 HA GLN A 73 4.499 -11.535 0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.744 -12.215 1.811 1.00 0.00 H new ATOM 0 HB3 GLN A 73 6.661 -10.746 0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.683 -9.365 2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 73 6.576 -10.786 3.904 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.462 -11.840 4.523 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.064 -11.419 3.908 1.00 0.00 H new ATOM 747 N ALA A 74 4.606 -13.505 2.665 1.00 0.00 N ATOM 748 CA ALA A 74 4.201 -14.592 3.541 1.00 0.00 C ATOM 749 C ALA A 74 5.111 -14.601 4.766 1.00 0.00 C ATOM 750 O ALA A 74 5.998 -15.443 4.884 1.00 0.00 O ATOM 751 CB ALA A 74 4.203 -15.901 2.764 1.00 0.00 C ATOM 0 H ALA A 74 5.113 -13.814 1.836 1.00 0.00 H new ATOM 0 HA ALA A 74 3.182 -14.455 3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.899 -16.715 3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.506 -15.830 1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.206 -16.097 2.384 1.00 0.00 H new ATOM 757 N GLU A 75 4.824 -13.640 5.645 1.00 0.00 N ATOM 758 CA GLU A 75 5.519 -13.232 6.856 1.00 0.00 C ATOM 759 C GLU A 75 6.518 -12.148 6.451 1.00 0.00 C ATOM 760 O GLU A 75 6.287 -10.983 6.843 1.00 0.00 O ATOM 761 CB GLU A 75 6.178 -14.387 7.627 1.00 0.00 C ATOM 762 CG GLU A 75 5.187 -15.490 8.033 1.00 0.00 C ATOM 763 CD GLU A 75 4.039 -14.956 8.883 1.00 0.00 C ATOM 764 OE1 GLU A 75 4.282 -14.735 10.090 1.00 0.00 O ATOM 765 OE2 GLU A 75 2.939 -14.778 8.315 1.00 0.00 O ATOM 766 OXT GLU A 75 7.461 -12.482 5.702 1.00 0.00 O ATOM 0 H GLU A 75 3.996 -13.062 5.502 1.00 0.00 H new ATOM 0 HA GLU A 75 4.793 -12.845 7.571 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.965 -14.823 7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 75 6.657 -13.991 8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.783 -15.960 7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.717 -16.264 8.588 1.00 0.00 H new