USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 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 70 HIS : no HD1:sc= 0.529 K(o=1.7,f=-4.8!) USER MOD Set 1.2: A 71 SER OG : rot 45:sc= 1.16 USER MOD Set 2.1: A 49 HIS : no HD1:sc= -0.0183 X(o=-0.054,f=0.11) USER MOD Set 2.2: A 58 SER OG : rot 180:sc= -0.0358 USER MOD Single : A 45 GLN : amide:sc= -1.82 K(o=-1.8,f=-7.5!) USER MOD Single : A 46 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-5.6!) USER MOD Single : A 48 CYS SG : rot -28:sc= 1.28 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 51 TYR OH : rot 180:sc= 0.143 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.766 USER MOD Single : A 66 GLN : amide:sc= 2 K(o=2,f=-0.061) USER MOD Single : A 73 GLN : amide:sc= 0.84 K(o=0.84,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 -0.758 -0.268 -3.744 1.00 0.00 N ATOM 298 CA CYS A 44 -0.668 -0.903 -2.448 1.00 0.00 C ATOM 299 C CYS A 44 -0.610 -2.401 -2.689 1.00 0.00 C ATOM 300 O CYS A 44 -1.021 -2.860 -3.750 1.00 0.00 O ATOM 301 CB CYS A 44 -1.872 -0.598 -1.559 1.00 0.00 C ATOM 302 SG CYS A 44 -1.411 -0.621 0.185 1.00 0.00 S ATOM 0 HA CYS A 44 0.215 -0.525 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.281 0.379 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.658 -1.331 -1.741 1.00 0.00 H new ATOM 307 N GLN A 45 -0.113 -3.133 -1.700 1.00 0.00 N ATOM 308 CA GLN A 45 0.037 -4.574 -1.644 1.00 0.00 C ATOM 309 C GLN A 45 -1.014 -5.402 -2.408 1.00 0.00 C ATOM 310 O GLN A 45 -0.741 -5.876 -3.508 1.00 0.00 O ATOM 311 CB GLN A 45 0.155 -4.955 -0.152 1.00 0.00 C ATOM 312 CG GLN A 45 -1.071 -4.523 0.652 1.00 0.00 C ATOM 313 CD GLN A 45 -0.750 -3.998 2.037 1.00 0.00 C ATOM 314 OE1 GLN A 45 0.234 -3.306 2.262 1.00 0.00 O ATOM 315 NE2 GLN A 45 -1.608 -4.333 2.984 1.00 0.00 N ATOM 0 H GLN A 45 0.223 -2.691 -0.844 1.00 0.00 H new ATOM 0 HA GLN A 45 0.940 -4.841 -2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.284 -6.034 -0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.046 -4.491 0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.602 -3.750 0.097 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -1.749 -5.372 0.745 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.417 -4.912 2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.461 -4.013 3.941 1.00 0.00 H new ATOM 324 N HIS A 46 -2.151 -5.687 -1.765 1.00 0.00 N ATOM 325 CA HIS A 46 -3.166 -6.637 -2.187 1.00 0.00 C ATOM 326 C HIS A 46 -4.505 -5.909 -2.255 1.00 0.00 C ATOM 327 O HIS A 46 -4.995 -5.648 -3.350 1.00 0.00 O ATOM 328 CB HIS A 46 -3.252 -7.795 -1.175 1.00 0.00 C ATOM 329 CG HIS A 46 -2.025 -8.619 -0.881 1.00 0.00 C ATOM 330 ND1 HIS A 46 -2.122 -9.701 -0.005 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.699 -8.398 -1.149 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.859 -10.087 0.191 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.030 -9.363 -0.495 1.00 0.00 N ATOM 0 H HIS A 46 -2.394 -5.230 -0.886 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.912 -7.047 -3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.598 -7.377 -0.230 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.027 -8.477 -1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.298 -7.606 -1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.583 -10.905 0.841 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.040 -9.498 -0.527 1.00 0.00 H new ATOM 341 N LEU A 47 -5.094 -5.585 -1.093 1.00 0.00 N ATOM 342 CA LEU A 47 -6.361 -4.865 -1.033 1.00 0.00 C ATOM 343 C LEU A 47 -6.251 -3.651 -0.100 1.00 0.00 C ATOM 344 O LEU A 47 -5.600 -3.700 0.946 1.00 0.00 O ATOM 345 CB LEU A 47 -7.553 -5.815 -0.793 1.00 0.00 C ATOM 346 CG LEU A 47 -7.554 -6.819 0.377 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.462 -7.889 0.327 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.552 -6.124 1.734 1.00 0.00 C ATOM 0 H LEU A 47 -4.703 -5.816 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 47 -6.588 -4.435 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -8.439 -5.190 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -7.688 -6.393 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 47 -8.495 -7.354 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.553 -8.542 1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.571 -8.478 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.483 -7.410 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.553 -6.873 2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.661 -5.502 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.441 -5.499 1.824 1.00 0.00 H new ATOM 360 N CYS A 48 -6.840 -2.533 -0.540 1.00 0.00 N ATOM 361 CA CYS A 48 -6.767 -1.228 0.107 1.00 0.00 C ATOM 362 C CYS A 48 -7.897 -0.981 1.097 1.00 0.00 C ATOM 363 O CYS A 48 -8.955 -1.598 1.014 1.00 0.00 O ATOM 364 CB CYS A 48 -6.802 -0.118 -0.954 1.00 0.00 C ATOM 365 SG CYS A 48 -5.191 0.404 -1.569 1.00 0.00 S ATOM 0 H CYS A 48 -7.402 -2.517 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.830 -1.217 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.401 -0.462 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.311 0.749 -0.533 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.293 0.216 -0.648 1.00 0.00 H new ATOM 370 N HIS A 49 -7.655 -0.029 2.003 1.00 0.00 N ATOM 371 CA HIS A 49 -8.598 0.484 2.983 1.00 0.00 C ATOM 372 C HIS A 49 -8.167 1.922 3.275 1.00 0.00 C ATOM 373 O HIS A 49 -7.015 2.148 3.650 1.00 0.00 O ATOM 374 CB HIS A 49 -8.578 -0.346 4.264 1.00 0.00 C ATOM 375 CG HIS A 49 -9.143 -1.733 4.129 1.00 0.00 C ATOM 376 ND1 HIS A 49 -10.513 -1.965 4.231 1.00 0.00 N ATOM 377 CD2 HIS A 49 -8.500 -2.926 3.933 1.00 0.00 C ATOM 378 CE1 HIS A 49 -10.647 -3.284 4.074 1.00 0.00 C ATOM 379 NE2 HIS A 49 -9.470 -3.907 3.901 1.00 0.00 N ATOM 0 H HIS A 49 -6.744 0.425 2.070 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.617 0.437 2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.549 -0.421 4.615 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.139 0.186 5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -7.435 -3.072 3.824 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -11.599 -3.795 4.085 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -9.322 -4.908 3.771 1.00 0.00 H new ATOM 387 N ASN A 50 -9.058 2.893 3.052 1.00 0.00 N ATOM 388 CA ASN A 50 -8.756 4.311 3.238 1.00 0.00 C ATOM 389 C ASN A 50 -9.071 4.760 4.665 1.00 0.00 C ATOM 390 O ASN A 50 -9.756 4.055 5.404 1.00 0.00 O ATOM 391 CB ASN A 50 -9.510 5.183 2.231 1.00 0.00 C ATOM 392 CG ASN A 50 -9.211 4.801 0.786 1.00 0.00 C ATOM 393 OD1 ASN A 50 -8.181 5.161 0.225 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.117 4.053 0.168 1.00 0.00 N ATOM 0 H ASN A 50 -10.011 2.714 2.736 1.00 0.00 H new ATOM 0 HA ASN A 50 -7.688 4.437 3.063 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.581 5.097 2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.243 6.228 2.389 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.966 3.763 -0.798 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.964 3.768 0.659 1.00 0.00 H new ATOM 401 N TYR A 51 -8.587 5.946 5.034 1.00 0.00 N ATOM 402 CA TYR A 51 -8.836 6.603 6.309 1.00 0.00 C ATOM 403 C TYR A 51 -8.551 8.095 6.145 1.00 0.00 C ATOM 404 O TYR A 51 -8.141 8.549 5.077 1.00 0.00 O ATOM 405 CB TYR A 51 -8.017 5.987 7.457 1.00 0.00 C ATOM 406 CG TYR A 51 -6.538 6.333 7.469 1.00 0.00 C ATOM 407 CD1 TYR A 51 -5.641 5.568 6.714 1.00 0.00 C ATOM 408 CD2 TYR A 51 -6.046 7.383 8.267 1.00 0.00 C ATOM 409 CE1 TYR A 51 -4.263 5.823 6.779 1.00 0.00 C ATOM 410 CE2 TYR A 51 -4.676 7.701 8.256 1.00 0.00 C ATOM 411 CZ TYR A 51 -3.779 6.913 7.515 1.00 0.00 C ATOM 412 OH TYR A 51 -2.446 7.206 7.475 1.00 0.00 O ATOM 0 H TYR A 51 -7.984 6.496 4.422 1.00 0.00 H new ATOM 0 HA TYR A 51 -9.880 6.456 6.587 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.454 6.307 8.403 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.118 4.903 7.410 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.012 4.778 6.078 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.724 7.947 8.891 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -3.572 5.176 6.259 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.314 8.550 8.817 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.266 7.989 8.036 1.00 0.00 H new ATOM 422 N VAL A 52 -8.764 8.875 7.200 1.00 0.00 N ATOM 423 CA VAL A 52 -8.564 10.299 7.158 1.00 0.00 C ATOM 424 C VAL A 52 -7.144 10.679 6.748 1.00 0.00 C ATOM 425 O VAL A 52 -6.168 10.337 7.408 1.00 0.00 O ATOM 426 CB VAL A 52 -9.010 10.897 8.499 1.00 0.00 C ATOM 427 CG1 VAL A 52 -8.308 10.288 9.722 1.00 0.00 C ATOM 428 CG2 VAL A 52 -8.769 12.398 8.482 1.00 0.00 C ATOM 0 H VAL A 52 -9.081 8.526 8.105 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.183 10.733 6.373 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.069 10.662 8.603 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.679 10.765 10.629 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -8.513 9.218 9.764 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.233 10.448 9.642 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.084 12.828 9.433 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -7.708 12.594 8.329 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.342 12.849 7.672 1.00 0.00 H new ATOM 438 N GLY A 53 -7.041 11.393 5.626 1.00 0.00 N ATOM 439 CA GLY A 53 -5.773 11.841 5.096 1.00 0.00 C ATOM 440 C GLY A 53 -4.881 10.685 4.655 1.00 0.00 C ATOM 441 O GLY A 53 -3.695 10.916 4.412 1.00 0.00 O ATOM 0 H GLY A 53 -7.845 11.673 5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.951 12.502 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.253 12.428 5.854 1.00 0.00 H new ATOM 445 N GLY A 54 -5.410 9.462 4.509 1.00 0.00 N ATOM 446 CA GLY A 54 -4.540 8.386 4.043 1.00 0.00 C ATOM 447 C GLY A 54 -5.237 7.066 3.743 1.00 0.00 C ATOM 448 O GLY A 54 -6.453 6.994 3.595 1.00 0.00 O ATOM 0 H GLY A 54 -6.380 9.206 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.028 8.720 3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -3.773 8.209 4.797 1.00 0.00 H new ATOM 452 N TYR A 55 -4.435 6.007 3.617 1.00 0.00 N ATOM 453 CA TYR A 55 -4.903 4.654 3.386 1.00 0.00 C ATOM 454 C TYR A 55 -3.916 3.684 4.022 1.00 0.00 C ATOM 455 O TYR A 55 -2.712 3.933 3.965 1.00 0.00 O ATOM 456 CB TYR A 55 -5.138 4.398 1.895 1.00 0.00 C ATOM 457 CG TYR A 55 -3.894 4.379 1.026 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.203 5.563 0.699 1.00 0.00 C ATOM 459 CD2 TYR A 55 -3.437 3.152 0.521 1.00 0.00 C ATOM 460 CE1 TYR A 55 -2.067 5.507 -0.130 1.00 0.00 C ATOM 461 CE2 TYR A 55 -2.313 3.102 -0.315 1.00 0.00 C ATOM 462 CZ TYR A 55 -1.655 4.282 -0.683 1.00 0.00 C ATOM 463 OH TYR A 55 -0.621 4.232 -1.568 1.00 0.00 O ATOM 0 H TYR A 55 -3.419 6.076 3.675 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.874 4.501 3.858 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -5.650 3.442 1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.812 5.166 1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.545 6.512 1.084 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.955 2.240 0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.510 6.408 -0.342 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -1.953 2.150 -0.677 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.473 3.304 -1.846 1.00 0.00 H new ATOM 473 N PHE A 56 -4.434 2.651 4.695 1.00 0.00 N ATOM 474 CA PHE A 56 -3.629 1.649 5.399 1.00 0.00 C ATOM 475 C PHE A 56 -3.333 0.439 4.515 1.00 0.00 C ATOM 476 O PHE A 56 -2.194 0.274 4.092 1.00 0.00 O ATOM 477 CB PHE A 56 -4.197 1.310 6.788 1.00 0.00 C ATOM 478 CG PHE A 56 -5.636 0.836 6.881 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.682 1.774 6.889 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.916 -0.513 7.168 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.000 1.374 7.152 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.238 -0.921 7.414 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.276 0.026 7.440 1.00 0.00 C ATOM 0 H PHE A 56 -5.438 2.486 4.767 1.00 0.00 H new ATOM 0 HA PHE A 56 -2.655 2.091 5.609 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.564 0.539 7.227 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.098 2.197 7.413 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.469 2.814 6.691 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.114 -1.236 7.199 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.800 2.099 7.133 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.457 -1.965 7.584 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.283 -0.281 7.681 1.00 0.00 H new ATOM 493 N CYS A 57 -4.352 -0.385 4.261 1.00 0.00 N ATOM 494 CA CYS A 57 -4.395 -1.580 3.419 1.00 0.00 C ATOM 495 C CYS A 57 -4.393 -2.827 4.292 1.00 0.00 C ATOM 496 O CYS A 57 -4.174 -2.764 5.501 1.00 0.00 O ATOM 497 CB CYS A 57 -3.290 -1.664 2.353 1.00 0.00 C ATOM 498 SG CYS A 57 -3.191 -0.289 1.193 1.00 0.00 S ATOM 0 H CYS A 57 -5.263 -0.212 4.686 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.324 -1.510 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.330 -1.752 2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.434 -2.582 1.783 1.00 0.00 H new ATOM 503 N SER A 58 -4.689 -3.975 3.691 1.00 0.00 N ATOM 504 CA SER A 58 -4.653 -5.265 4.360 1.00 0.00 C ATOM 505 C SER A 58 -4.197 -6.289 3.325 1.00 0.00 C ATOM 506 O SER A 58 -3.892 -5.897 2.195 1.00 0.00 O ATOM 507 CB SER A 58 -6.000 -5.565 5.028 1.00 0.00 C ATOM 508 OG SER A 58 -6.339 -4.512 5.911 1.00 0.00 O ATOM 0 H SER A 58 -4.964 -4.033 2.711 1.00 0.00 H new ATOM 0 HA SER A 58 -3.942 -5.289 5.186 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.775 -5.681 4.270 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.945 -6.507 5.574 1.00 0.00 H new ATOM 0 HG SER A 58 -7.201 -4.706 6.335 1.00 0.00 H new ATOM 514 N CYS A 59 -4.085 -7.564 3.696 1.00 0.00 N ATOM 515 CA CYS A 59 -3.532 -8.573 2.804 1.00 0.00 C ATOM 516 C CYS A 59 -4.233 -9.901 2.976 1.00 0.00 C ATOM 517 O CYS A 59 -4.967 -10.116 3.939 1.00 0.00 O ATOM 518 CB CYS A 59 -2.036 -8.744 3.096 1.00 0.00 C ATOM 519 SG CYS A 59 -1.081 -7.450 2.290 1.00 0.00 S ATOM 0 H CYS A 59 -4.371 -7.919 4.609 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.680 -8.240 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.864 -8.713 4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.701 -9.721 2.747 1.00 0.00 H new ATOM 524 N ARG A 60 -3.986 -10.782 2.011 1.00 0.00 N ATOM 525 CA ARG A 60 -4.453 -12.158 2.051 1.00 0.00 C ATOM 526 C ARG A 60 -3.825 -12.844 3.275 1.00 0.00 C ATOM 527 O ARG A 60 -2.744 -12.434 3.703 1.00 0.00 O ATOM 528 CB ARG A 60 -4.018 -12.883 0.771 1.00 0.00 C ATOM 529 CG ARG A 60 -4.670 -12.292 -0.486 1.00 0.00 C ATOM 530 CD ARG A 60 -4.241 -13.076 -1.733 1.00 0.00 C ATOM 531 NE ARG A 60 -2.792 -12.983 -1.971 1.00 0.00 N ATOM 532 CZ ARG A 60 -2.168 -11.968 -2.586 1.00 0.00 C ATOM 533 NH1 ARG A 60 -2.855 -10.903 -3.009 1.00 0.00 N ATOM 534 NH2 ARG A 60 -0.847 -12.028 -2.782 1.00 0.00 N ATOM 0 H ARG A 60 -3.451 -10.556 1.173 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.540 -12.188 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.934 -12.827 0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.277 -13.939 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.755 -12.320 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.386 -11.245 -0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.523 -14.123 -1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.776 -12.695 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.214 -13.755 -1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.864 -10.857 -2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.371 -10.136 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.321 -12.842 -2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.365 -11.260 -3.249 1.00 0.00 H new ATOM 548 N PRO A 61 -4.458 -13.872 3.865 1.00 0.00 N ATOM 549 CA PRO A 61 -3.859 -14.585 4.980 1.00 0.00 C ATOM 550 C PRO A 61 -2.509 -15.177 4.567 1.00 0.00 C ATOM 551 O PRO A 61 -2.290 -15.476 3.394 1.00 0.00 O ATOM 552 CB PRO A 61 -4.843 -15.691 5.365 1.00 0.00 C ATOM 553 CG PRO A 61 -6.175 -15.218 4.781 1.00 0.00 C ATOM 554 CD PRO A 61 -5.766 -14.416 3.545 1.00 0.00 C ATOM 0 HA PRO A 61 -3.672 -13.920 5.824 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.544 -16.654 4.950 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -4.902 -15.814 6.446 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.818 -16.058 4.518 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.728 -14.604 5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.724 -15.050 2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.483 -13.622 3.335 1.00 0.00 H new ATOM 562 N GLY A 62 -1.612 -15.366 5.535 1.00 0.00 N ATOM 563 CA GLY A 62 -0.279 -15.899 5.281 1.00 0.00 C ATOM 564 C GLY A 62 0.707 -14.838 4.789 1.00 0.00 C ATOM 565 O GLY A 62 1.766 -15.179 4.263 1.00 0.00 O ATOM 0 H GLY A 62 -1.792 -15.153 6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 62 0.107 -16.348 6.196 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.347 -16.695 4.539 1.00 0.00 H new ATOM 569 N TYR A 63 0.367 -13.557 4.950 1.00 0.00 N ATOM 570 CA TYR A 63 1.200 -12.426 4.602 1.00 0.00 C ATOM 571 C TYR A 63 1.366 -11.500 5.805 1.00 0.00 C ATOM 572 O TYR A 63 0.541 -11.497 6.717 1.00 0.00 O ATOM 573 CB TYR A 63 0.638 -11.703 3.379 1.00 0.00 C ATOM 574 CG TYR A 63 0.868 -12.454 2.082 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.055 -13.430 1.666 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.874 -12.027 1.194 1.00 0.00 C ATOM 577 CE1 TYR A 63 0.015 -13.960 0.368 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.963 -12.579 -0.094 1.00 0.00 C ATOM 579 CZ TYR A 63 1.026 -13.539 -0.509 1.00 0.00 C ATOM 580 OH TYR A 63 1.019 -13.969 -1.803 1.00 0.00 O ATOM 0 H TYR A 63 -0.533 -13.279 5.342 1.00 0.00 H new ATOM 0 HA TYR A 63 2.194 -12.781 4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.432 -11.548 3.517 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.096 -10.717 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.820 -13.773 2.347 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.580 -11.272 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.710 -14.692 0.044 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.750 -12.266 -0.764 1.00 0.00 H new ATOM 0 HH TYR A 63 1.785 -13.586 -2.279 1.00 0.00 H new ATOM 590 N GLU A 64 2.454 -10.729 5.792 1.00 0.00 N ATOM 591 CA GLU A 64 2.883 -9.821 6.840 1.00 0.00 C ATOM 592 C GLU A 64 3.101 -8.443 6.225 1.00 0.00 C ATOM 593 O GLU A 64 3.925 -8.292 5.321 1.00 0.00 O ATOM 594 CB GLU A 64 4.199 -10.344 7.432 1.00 0.00 C ATOM 595 CG GLU A 64 4.748 -9.451 8.554 1.00 0.00 C ATOM 596 CD GLU A 64 6.183 -9.833 8.901 1.00 0.00 C ATOM 597 OE1 GLU A 64 7.061 -9.513 8.070 1.00 0.00 O ATOM 598 OE2 GLU A 64 6.372 -10.441 9.976 1.00 0.00 O ATOM 0 H GLU A 64 3.094 -10.727 4.998 1.00 0.00 H new ATOM 0 HA GLU A 64 2.132 -9.754 7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.042 -11.350 7.820 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.943 -10.420 6.639 1.00 0.00 H new ATOM 0 HG2 GLU A 64 4.710 -8.407 8.244 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.119 -9.544 9.439 1.00 0.00 H new ATOM 605 N LEU A 65 2.385 -7.441 6.728 1.00 0.00 N ATOM 606 CA LEU A 65 2.521 -6.059 6.302 1.00 0.00 C ATOM 607 C LEU A 65 3.878 -5.532 6.766 1.00 0.00 C ATOM 608 O LEU A 65 4.197 -5.640 7.949 1.00 0.00 O ATOM 609 CB LEU A 65 1.361 -5.267 6.916 1.00 0.00 C ATOM 610 CG LEU A 65 1.329 -3.785 6.524 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.175 -3.610 5.014 1.00 0.00 C ATOM 612 CD2 LEU A 65 0.118 -3.144 7.199 1.00 0.00 C ATOM 0 H LEU A 65 1.683 -7.573 7.456 1.00 0.00 H new ATOM 0 HA LEU A 65 2.480 -5.961 5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.421 -5.730 6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.420 -5.342 8.002 1.00 0.00 H new ATOM 0 HG LEU A 65 2.265 -3.321 6.836 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.156 -2.548 4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 65 2.015 -4.084 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.244 -4.074 4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.072 -2.087 6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.792 -3.642 6.863 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.208 -3.245 8.281 1.00 0.00 H new ATOM 624 N GLN A 66 4.692 -4.997 5.851 1.00 0.00 N ATOM 625 CA GLN A 66 6.006 -4.486 6.213 1.00 0.00 C ATOM 626 C GLN A 66 5.901 -3.076 6.799 1.00 0.00 C ATOM 627 O GLN A 66 4.861 -2.423 6.719 1.00 0.00 O ATOM 628 CB GLN A 66 6.940 -4.521 4.998 1.00 0.00 C ATOM 629 CG GLN A 66 7.032 -5.916 4.363 1.00 0.00 C ATOM 630 CD GLN A 66 7.532 -6.972 5.346 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.724 -7.045 5.618 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.641 -7.801 5.882 1.00 0.00 N ATOM 0 H GLN A 66 4.461 -4.909 4.861 1.00 0.00 H new ATOM 0 HA GLN A 66 6.430 -5.128 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.586 -3.809 4.252 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.936 -4.197 5.301 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.050 -6.207 3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.702 -5.878 3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.654 -7.717 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.944 -8.521 6.538 1.00 0.00 H new ATOM 641 N GLU A 67 7.019 -2.580 7.334 1.00 0.00 N ATOM 642 CA GLU A 67 7.137 -1.286 8.000 1.00 0.00 C ATOM 643 C GLU A 67 6.733 -0.090 7.128 1.00 0.00 C ATOM 644 O GLU A 67 6.500 0.996 7.650 1.00 0.00 O ATOM 645 CB GLU A 67 8.565 -1.087 8.535 1.00 0.00 C ATOM 646 CG GLU A 67 9.057 -2.226 9.445 1.00 0.00 C ATOM 647 CD GLU A 67 9.869 -3.278 8.689 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.232 -4.080 7.971 1.00 0.00 O ATOM 649 OE2 GLU A 67 11.110 -3.248 8.829 1.00 0.00 O ATOM 0 H GLU A 67 7.901 -3.092 7.313 1.00 0.00 H new ATOM 0 HA GLU A 67 6.425 -1.314 8.825 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.248 -0.989 7.691 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.607 -0.149 9.089 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.668 -1.808 10.245 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.199 -2.705 9.916 1.00 0.00 H new ATOM 656 N ASP A 68 6.661 -0.272 5.807 1.00 0.00 N ATOM 657 CA ASP A 68 6.249 0.775 4.881 1.00 0.00 C ATOM 658 C ASP A 68 4.729 0.949 4.903 1.00 0.00 C ATOM 659 O ASP A 68 4.216 1.906 4.331 1.00 0.00 O ATOM 660 CB ASP A 68 6.749 0.463 3.460 1.00 0.00 C ATOM 661 CG ASP A 68 5.940 -0.596 2.703 1.00 0.00 C ATOM 662 OD1 ASP A 68 5.276 -1.432 3.358 1.00 0.00 O ATOM 663 OD2 ASP A 68 6.000 -0.555 1.457 1.00 0.00 O ATOM 0 H ASP A 68 6.889 -1.156 5.352 1.00 0.00 H new ATOM 0 HA ASP A 68 6.698 1.716 5.200 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.744 1.385 2.879 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.785 0.131 3.521 1.00 0.00 H new ATOM 668 N ARG A 69 4.026 -0.008 5.523 1.00 0.00 N ATOM 669 CA ARG A 69 2.585 -0.104 5.610 1.00 0.00 C ATOM 670 C ARG A 69 1.914 0.172 4.268 1.00 0.00 C ATOM 671 O ARG A 69 0.951 0.929 4.171 1.00 0.00 O ATOM 672 CB ARG A 69 2.050 0.713 6.782 1.00 0.00 C ATOM 673 CG ARG A 69 2.244 2.237 6.694 1.00 0.00 C ATOM 674 CD ARG A 69 1.229 2.941 7.611 1.00 0.00 C ATOM 675 NE ARG A 69 0.655 4.162 7.022 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.220 4.178 6.004 1.00 0.00 C ATOM 677 NH1 ARG A 69 -0.371 3.132 5.186 1.00 0.00 N ATOM 678 NH2 ARG A 69 -0.991 5.247 5.791 1.00 0.00 N ATOM 0 H ARG A 69 4.490 -0.779 6.004 1.00 0.00 H new ATOM 0 HA ARG A 69 2.314 -1.135 5.836 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.984 0.509 6.883 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.531 0.359 7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.260 2.502 6.988 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.113 2.572 5.665 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.422 2.247 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.717 3.195 8.552 1.00 0.00 H new ATOM 0 HE ARG A 69 0.942 5.058 7.415 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.187 2.290 5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.045 3.176 4.421 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.918 6.059 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.653 5.252 5.015 1.00 0.00 H new ATOM 692 N HIS A 70 2.456 -0.478 3.240 1.00 0.00 N ATOM 693 CA HIS A 70 2.021 -0.371 1.856 1.00 0.00 C ATOM 694 C HIS A 70 2.327 -1.657 1.082 1.00 0.00 C ATOM 695 O HIS A 70 1.633 -1.952 0.109 1.00 0.00 O ATOM 696 CB HIS A 70 2.673 0.867 1.221 1.00 0.00 C ATOM 697 CG HIS A 70 2.876 0.773 -0.269 1.00 0.00 C ATOM 698 ND1 HIS A 70 3.930 0.023 -0.786 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.181 1.341 -1.305 1.00 0.00 C ATOM 700 CE1 HIS A 70 3.810 0.135 -2.109 1.00 0.00 C ATOM 701 NE2 HIS A 70 2.808 0.952 -2.470 1.00 0.00 N ATOM 0 H HIS A 70 3.241 -1.118 3.357 1.00 0.00 H new ATOM 0 HA HIS A 70 0.939 -0.245 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.054 1.738 1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.639 1.037 1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.309 1.973 -1.224 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.449 -0.376 -2.814 1.00 0.00 H new ATOM 0 HE2 HIS A 70 2.559 1.230 -3.419 1.00 0.00 H new ATOM 709 N SER A 71 3.358 -2.407 1.494 1.00 0.00 N ATOM 710 CA SER A 71 3.772 -3.653 0.868 1.00 0.00 C ATOM 711 C SER A 71 3.745 -4.782 1.906 1.00 0.00 C ATOM 712 O SER A 71 4.232 -4.599 3.024 1.00 0.00 O ATOM 713 CB SER A 71 5.183 -3.486 0.294 1.00 0.00 C ATOM 714 OG SER A 71 5.214 -2.459 -0.682 1.00 0.00 O ATOM 0 H SER A 71 3.937 -2.150 2.293 1.00 0.00 H new ATOM 0 HA SER A 71 3.088 -3.907 0.058 1.00 0.00 H new ATOM 0 HB2 SER A 71 5.881 -3.251 1.097 1.00 0.00 H new ATOM 0 HB3 SER A 71 5.513 -4.425 -0.150 1.00 0.00 H new ATOM 0 HG SER A 71 4.716 -1.681 -0.354 1.00 0.00 H new ATOM 720 N CYS A 72 3.183 -5.943 1.552 1.00 0.00 N ATOM 721 CA CYS A 72 3.217 -7.135 2.401 1.00 0.00 C ATOM 722 C CYS A 72 4.264 -8.095 1.852 1.00 0.00 C ATOM 723 O CYS A 72 4.602 -8.035 0.670 1.00 0.00 O ATOM 724 CB CYS A 72 1.886 -7.883 2.469 1.00 0.00 C ATOM 725 SG CYS A 72 0.592 -7.099 3.444 1.00 0.00 S ATOM 0 H CYS A 72 2.692 -6.081 0.669 1.00 0.00 H new ATOM 0 HA CYS A 72 3.449 -6.791 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.516 -8.020 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.070 -8.877 2.878 1.00 0.00 H new ATOM 730 N GLN A 73 4.769 -8.987 2.701 1.00 0.00 N ATOM 731 CA GLN A 73 5.624 -10.102 2.300 1.00 0.00 C ATOM 732 C GLN A 73 4.951 -11.376 2.794 1.00 0.00 C ATOM 733 O GLN A 73 4.021 -11.308 3.592 1.00 0.00 O ATOM 734 CB GLN A 73 7.047 -9.966 2.847 1.00 0.00 C ATOM 735 CG GLN A 73 7.765 -8.714 2.325 1.00 0.00 C ATOM 736 CD GLN A 73 8.177 -8.841 0.860 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.311 -9.199 0.563 1.00 0.00 O ATOM 738 NE2 GLN A 73 7.276 -8.549 -0.073 1.00 0.00 N ATOM 0 H GLN A 73 4.592 -8.955 3.705 1.00 0.00 H new ATOM 0 HA GLN A 73 5.734 -10.120 1.216 1.00 0.00 H new ATOM 0 HB2 GLN A 73 7.012 -9.932 3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.623 -10.850 2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.111 -7.850 2.441 1.00 0.00 H new ATOM 0 HG3 GLN A 73 8.650 -8.528 2.933 1.00 0.00 H new ATOM 0 HE21 GLN A 73 6.338 -8.253 0.198 1.00 0.00 H new ATOM 0 HE22 GLN A 73 7.522 -8.621 -1.060 1.00 0.00 H new ATOM 747 N ALA A 74 5.382 -12.530 2.293 1.00 0.00 N ATOM 748 CA ALA A 74 4.781 -13.809 2.642 1.00 0.00 C ATOM 749 C ALA A 74 5.373 -14.336 3.947 1.00 0.00 C ATOM 750 O ALA A 74 6.532 -14.056 4.253 1.00 0.00 O ATOM 751 CB ALA A 74 4.984 -14.804 1.498 1.00 0.00 C ATOM 0 H ALA A 74 6.157 -12.603 1.634 1.00 0.00 H new ATOM 0 HA ALA A 74 3.710 -13.675 2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.533 -15.760 1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.514 -14.419 0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.051 -14.943 1.321 1.00 0.00 H new ATOM 757 N GLU A 75 4.556 -15.059 4.710 1.00 0.00 N ATOM 758 CA GLU A 75 4.942 -15.716 5.950 1.00 0.00 C ATOM 759 C GLU A 75 5.265 -17.185 5.663 1.00 0.00 C ATOM 760 O GLU A 75 5.871 -17.812 6.558 1.00 0.00 O ATOM 761 CB GLU A 75 3.795 -15.611 6.963 1.00 0.00 C ATOM 762 CG GLU A 75 3.487 -14.147 7.307 1.00 0.00 C ATOM 763 CD GLU A 75 2.293 -14.012 8.246 1.00 0.00 C ATOM 764 OE1 GLU A 75 1.222 -14.554 7.891 1.00 0.00 O ATOM 765 OE2 GLU A 75 2.469 -13.363 9.300 1.00 0.00 O ATOM 766 OXT GLU A 75 4.879 -17.663 4.572 1.00 0.00 O ATOM 0 H GLU A 75 3.575 -15.207 4.471 1.00 0.00 H new ATOM 0 HA GLU A 75 5.825 -15.232 6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 75 2.903 -16.087 6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.059 -16.153 7.871 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.363 -13.693 7.769 1.00 0.00 H new ATOM 0 HG3 GLU A 75 3.289 -13.594 6.389 1.00 0.00 H new