USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 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 55 TYR OH : rot -8:sc= 1.37 USER MOD Set 1.2: A 70 HIS : no HE2:sc= -0.0403 K(o=1.3,f=-7.1!) USER MOD Set 2.1: A 49 HIS : no HE2:sc= 0.564 K(o=1.8,f=-5.6!) USER MOD Set 2.2: A 58 SER OG : rot 160:sc= 1.25 USER MOD Set 3.1: A 45 GLN : amide:sc= 0.226 K(o=0.23,f=-5.1!) USER MOD Set 3.2: A 46 HIS : no HD1:sc= 0.00192 K(o=0.23,f=-9.6!) USER MOD Single : A 48 CYS SG : rot -18:sc= 1.29 USER MOD Single : A 50 ASN : amide:sc= -0.0957 K(o=-0.096,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.644 USER MOD Single : A 66 GLN : amide:sc= 2.06 K(o=2.1,f=-0.075) USER MOD Single : A 71 SER OG : rot -140:sc= 0.757 USER MOD Single : A 73 GLN : amide:sc= 0.962 K(o=0.96,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 -1.090 0.083 -1.826 1.00 0.00 N ATOM 298 CA CYS A 44 -0.942 -1.147 -1.057 1.00 0.00 C ATOM 299 C CYS A 44 -0.741 -2.305 -2.030 1.00 0.00 C ATOM 300 O CYS A 44 -1.447 -2.370 -3.033 1.00 0.00 O ATOM 301 CB CYS A 44 -2.201 -1.386 -0.218 1.00 0.00 C ATOM 302 SG CYS A 44 -2.620 -0.061 0.937 1.00 0.00 S ATOM 0 HA CYS A 44 -0.085 -1.070 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.044 -1.538 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.073 -2.310 0.346 1.00 0.00 H new ATOM 307 N GLN A 45 0.180 -3.237 -1.748 1.00 0.00 N ATOM 308 CA GLN A 45 0.457 -4.343 -2.621 1.00 0.00 C ATOM 309 C GLN A 45 -0.807 -5.187 -2.830 1.00 0.00 C ATOM 310 O GLN A 45 -1.077 -5.625 -3.946 1.00 0.00 O ATOM 311 CB GLN A 45 1.613 -5.119 -1.975 1.00 0.00 C ATOM 312 CG GLN A 45 2.125 -6.182 -2.930 1.00 0.00 C ATOM 313 CD GLN A 45 2.926 -7.263 -2.215 1.00 0.00 C ATOM 314 OE1 GLN A 45 2.403 -8.320 -1.875 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.195 -6.991 -1.934 1.00 0.00 N ATOM 0 H GLN A 45 0.746 -3.228 -0.900 1.00 0.00 H new ATOM 0 HA GLN A 45 0.752 -4.023 -3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.420 -4.434 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.277 -5.583 -1.048 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.282 -6.640 -3.447 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.749 -5.714 -3.691 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.604 -6.104 -2.229 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.761 -7.669 -1.423 1.00 0.00 H new ATOM 324 N HIS A 46 -1.545 -5.457 -1.748 1.00 0.00 N ATOM 325 CA HIS A 46 -2.761 -6.261 -1.790 1.00 0.00 C ATOM 326 C HIS A 46 -3.985 -5.358 -1.749 1.00 0.00 C ATOM 327 O HIS A 46 -4.599 -5.133 -2.788 1.00 0.00 O ATOM 328 CB HIS A 46 -2.785 -7.263 -0.637 1.00 0.00 C ATOM 329 CG HIS A 46 -1.783 -8.379 -0.739 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.851 -9.483 0.107 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.676 -8.499 -1.533 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.725 -10.159 -0.137 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.027 -9.595 -1.092 1.00 0.00 N ATOM 0 H HIS A 46 -1.310 -5.119 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.777 -6.824 -2.723 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.612 -6.725 0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.783 -7.697 -0.574 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.404 -7.852 -2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.449 -11.066 0.381 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.937 -9.914 -1.424 1.00 0.00 H new ATOM 341 N LEU A 47 -4.363 -4.858 -0.564 1.00 0.00 N ATOM 342 CA LEU A 47 -5.562 -4.037 -0.458 1.00 0.00 C ATOM 343 C LEU A 47 -5.443 -2.939 0.597 1.00 0.00 C ATOM 344 O LEU A 47 -4.591 -2.990 1.487 1.00 0.00 O ATOM 345 CB LEU A 47 -6.797 -4.942 -0.288 1.00 0.00 C ATOM 346 CG LEU A 47 -6.719 -5.962 0.865 1.00 0.00 C ATOM 347 CD1 LEU A 47 -7.098 -5.324 2.203 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.675 -7.128 0.589 1.00 0.00 C ATOM 0 H LEU A 47 -3.864 -5.007 0.313 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.689 -3.485 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.671 -4.309 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.959 -5.485 -1.219 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.690 -6.317 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.032 -6.071 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.415 -4.503 2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.118 -4.942 2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.617 -7.847 1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.695 -6.751 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.394 -7.616 -0.344 1.00 0.00 H new ATOM 360 N CYS A 48 -6.303 -1.927 0.448 1.00 0.00 N ATOM 361 CA CYS A 48 -6.413 -0.763 1.312 1.00 0.00 C ATOM 362 C CYS A 48 -7.697 -0.845 2.124 1.00 0.00 C ATOM 363 O CYS A 48 -8.632 -1.563 1.774 1.00 0.00 O ATOM 364 CB CYS A 48 -6.617 0.519 0.487 1.00 0.00 C ATOM 365 SG CYS A 48 -5.290 1.282 -0.452 1.00 0.00 S ATOM 0 H CYS A 48 -6.973 -1.903 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.505 -0.742 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.420 0.311 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.988 1.278 1.176 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.145 0.848 -0.016 1.00 0.00 H new ATOM 370 N HIS A 49 -7.740 -0.009 3.154 1.00 0.00 N ATOM 371 CA HIS A 49 -8.910 0.390 3.894 1.00 0.00 C ATOM 372 C HIS A 49 -8.862 1.905 3.743 1.00 0.00 C ATOM 373 O HIS A 49 -7.849 2.524 4.085 1.00 0.00 O ATOM 374 CB HIS A 49 -8.804 0.044 5.367 1.00 0.00 C ATOM 375 CG HIS A 49 -8.662 -1.415 5.681 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.720 -2.152 6.211 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.539 -2.195 5.653 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.188 -3.340 6.508 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.877 -3.398 6.231 1.00 0.00 N ATOM 0 H HIS A 49 -6.894 0.434 3.512 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.818 -0.097 3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.947 0.572 5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.691 0.422 5.875 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.686 -1.851 6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.574 -1.920 5.254 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.750 -4.162 6.925 1.00 0.00 H new ATOM 387 N ASN A 50 -9.905 2.494 3.167 1.00 0.00 N ATOM 388 CA ASN A 50 -9.925 3.930 2.935 1.00 0.00 C ATOM 389 C ASN A 50 -10.273 4.636 4.240 1.00 0.00 C ATOM 390 O ASN A 50 -10.905 4.052 5.118 1.00 0.00 O ATOM 391 CB ASN A 50 -10.960 4.337 1.880 1.00 0.00 C ATOM 392 CG ASN A 50 -10.802 3.699 0.496 1.00 0.00 C ATOM 393 OD1 ASN A 50 -10.215 2.634 0.344 1.00 0.00 O ATOM 394 ND2 ASN A 50 -11.302 4.367 -0.546 1.00 0.00 N ATOM 0 H ASN A 50 -10.742 2.001 2.855 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.938 4.217 2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.951 4.090 2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.923 5.420 1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.199 3.992 -1.489 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.787 5.252 -0.399 1.00 0.00 H new ATOM 401 N TYR A 51 -9.892 5.909 4.334 1.00 0.00 N ATOM 402 CA TYR A 51 -10.193 6.795 5.450 1.00 0.00 C ATOM 403 C TYR A 51 -9.735 8.211 5.093 1.00 0.00 C ATOM 404 O TYR A 51 -9.158 8.436 4.026 1.00 0.00 O ATOM 405 CB TYR A 51 -9.635 6.279 6.799 1.00 0.00 C ATOM 406 CG TYR A 51 -8.327 6.858 7.311 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.203 6.931 6.472 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.204 7.214 8.668 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.966 7.366 6.979 1.00 0.00 C ATOM 410 CE2 TYR A 51 -6.972 7.662 9.172 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.861 7.763 8.322 1.00 0.00 C ATOM 412 OH TYR A 51 -4.664 8.184 8.822 1.00 0.00 O ATOM 0 H TYR A 51 -9.344 6.366 3.605 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.271 6.815 5.610 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.395 6.453 7.561 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.509 5.200 6.715 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.289 6.652 5.432 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.060 7.142 9.323 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.098 7.395 6.337 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.880 7.929 10.214 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.770 8.422 9.767 1.00 0.00 H new ATOM 422 N VAL A 52 -10.008 9.173 5.972 1.00 0.00 N ATOM 423 CA VAL A 52 -9.641 10.555 5.785 1.00 0.00 C ATOM 424 C VAL A 52 -8.158 10.764 6.091 1.00 0.00 C ATOM 425 O VAL A 52 -7.622 10.184 7.033 1.00 0.00 O ATOM 426 CB VAL A 52 -10.558 11.394 6.687 1.00 0.00 C ATOM 427 CG1 VAL A 52 -10.237 11.237 8.180 1.00 0.00 C ATOM 428 CG2 VAL A 52 -10.483 12.863 6.296 1.00 0.00 C ATOM 0 H VAL A 52 -10.501 8.999 6.848 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.775 10.866 4.749 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.570 11.019 6.535 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.918 11.854 8.766 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.354 10.193 8.469 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -9.211 11.553 8.367 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.138 13.446 6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.458 13.216 6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.800 12.980 5.260 1.00 0.00 H new ATOM 438 N GLY A 53 -7.481 11.574 5.277 1.00 0.00 N ATOM 439 CA GLY A 53 -6.080 11.910 5.482 1.00 0.00 C ATOM 440 C GLY A 53 -5.136 10.907 4.825 1.00 0.00 C ATOM 441 O GLY A 53 -3.948 11.191 4.684 1.00 0.00 O ATOM 0 H GLY A 53 -7.894 12.015 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.886 12.904 5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.873 11.953 6.551 1.00 0.00 H new ATOM 445 N GLY A 54 -5.637 9.746 4.396 1.00 0.00 N ATOM 446 CA GLY A 54 -4.803 8.762 3.722 1.00 0.00 C ATOM 447 C GLY A 54 -5.608 7.506 3.410 1.00 0.00 C ATOM 448 O GLY A 54 -6.665 7.587 2.791 1.00 0.00 O ATOM 0 H GLY A 54 -6.613 9.470 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.405 9.185 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -3.950 8.508 4.351 1.00 0.00 H new ATOM 452 N TYR A 55 -5.089 6.362 3.853 1.00 0.00 N ATOM 453 CA TYR A 55 -5.641 5.020 3.767 1.00 0.00 C ATOM 454 C TYR A 55 -4.706 4.161 4.611 1.00 0.00 C ATOM 455 O TYR A 55 -3.617 4.625 4.956 1.00 0.00 O ATOM 456 CB TYR A 55 -5.694 4.523 2.317 1.00 0.00 C ATOM 457 CG TYR A 55 -4.380 4.606 1.560 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.468 3.538 1.623 1.00 0.00 C ATOM 459 CD2 TYR A 55 -4.036 5.771 0.849 1.00 0.00 C ATOM 460 CE1 TYR A 55 -2.156 3.701 1.149 1.00 0.00 C ATOM 461 CE2 TYR A 55 -2.727 5.927 0.360 1.00 0.00 C ATOM 462 CZ TYR A 55 -1.774 4.918 0.566 1.00 0.00 C ATOM 463 OH TYR A 55 -0.476 5.126 0.205 1.00 0.00 O ATOM 0 H TYR A 55 -4.185 6.356 4.326 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.670 4.982 4.124 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.031 3.486 2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.444 5.102 1.778 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.777 2.590 2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.774 6.541 0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.445 2.893 1.233 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.455 6.825 -0.175 1.00 0.00 H new ATOM 0 HH TYR A 55 0.078 4.387 0.534 1.00 0.00 H new ATOM 473 N PHE A 56 -5.115 2.944 4.965 1.00 0.00 N ATOM 474 CA PHE A 56 -4.253 2.015 5.680 1.00 0.00 C ATOM 475 C PHE A 56 -4.371 0.662 4.990 1.00 0.00 C ATOM 476 O PHE A 56 -5.456 0.274 4.569 1.00 0.00 O ATOM 477 CB PHE A 56 -4.559 1.990 7.182 1.00 0.00 C ATOM 478 CG PHE A 56 -5.954 1.551 7.572 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.012 2.479 7.580 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.180 0.226 7.987 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.290 2.084 8.012 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.452 -0.162 8.442 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.503 0.772 8.473 1.00 0.00 C ATOM 0 H PHE A 56 -6.046 2.580 4.765 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.211 2.334 5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.843 1.326 7.667 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.390 2.989 7.583 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.842 3.495 7.254 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.375 -0.494 7.956 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.109 2.788 7.990 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.622 -1.177 8.768 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.473 0.482 8.850 1.00 0.00 H new ATOM 493 N CYS A 57 -3.244 -0.019 4.795 1.00 0.00 N ATOM 494 CA CYS A 57 -3.189 -1.275 4.063 1.00 0.00 C ATOM 495 C CYS A 57 -3.527 -2.482 4.923 1.00 0.00 C ATOM 496 O CYS A 57 -3.595 -2.411 6.149 1.00 0.00 O ATOM 497 CB CYS A 57 -1.790 -1.482 3.466 1.00 0.00 C ATOM 498 SG CYS A 57 -1.163 -0.173 2.398 1.00 0.00 S ATOM 0 H CYS A 57 -2.337 0.291 5.145 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.941 -1.199 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.086 -1.617 4.287 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.797 -2.411 2.896 1.00 0.00 H new ATOM 503 N SER A 58 -3.726 -3.606 4.239 1.00 0.00 N ATOM 504 CA SER A 58 -3.904 -4.946 4.769 1.00 0.00 C ATOM 505 C SER A 58 -3.624 -5.894 3.606 1.00 0.00 C ATOM 506 O SER A 58 -3.439 -5.449 2.470 1.00 0.00 O ATOM 507 CB SER A 58 -5.286 -5.154 5.392 1.00 0.00 C ATOM 508 OG SER A 58 -5.401 -4.447 6.610 1.00 0.00 O ATOM 0 H SER A 58 -3.770 -3.597 3.220 1.00 0.00 H new ATOM 0 HA SER A 58 -3.219 -5.136 5.595 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.057 -4.819 4.698 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.455 -6.217 5.566 1.00 0.00 H new ATOM 0 HG SER A 58 -6.348 -4.318 6.825 1.00 0.00 H new ATOM 514 N CYS A 59 -3.583 -7.195 3.888 1.00 0.00 N ATOM 515 CA CYS A 59 -3.153 -8.190 2.918 1.00 0.00 C ATOM 516 C CYS A 59 -3.907 -9.493 3.092 1.00 0.00 C ATOM 517 O CYS A 59 -4.632 -9.673 4.070 1.00 0.00 O ATOM 518 CB CYS A 59 -1.645 -8.416 3.087 1.00 0.00 C ATOM 519 SG CYS A 59 -0.666 -7.008 2.521 1.00 0.00 S ATOM 0 H CYS A 59 -3.847 -7.584 4.793 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.367 -7.826 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.425 -8.608 4.137 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.350 -9.306 2.531 1.00 0.00 H new ATOM 524 N ARG A 60 -3.743 -10.388 2.116 1.00 0.00 N ATOM 525 CA ARG A 60 -4.322 -11.718 2.162 1.00 0.00 C ATOM 526 C ARG A 60 -3.792 -12.448 3.405 1.00 0.00 C ATOM 527 O ARG A 60 -2.664 -12.176 3.823 1.00 0.00 O ATOM 528 CB ARG A 60 -3.923 -12.485 0.894 1.00 0.00 C ATOM 529 CG ARG A 60 -4.559 -11.882 -0.364 1.00 0.00 C ATOM 530 CD ARG A 60 -4.312 -12.776 -1.586 1.00 0.00 C ATOM 531 NE ARG A 60 -2.881 -12.974 -1.861 1.00 0.00 N ATOM 532 CZ ARG A 60 -2.097 -12.124 -2.538 1.00 0.00 C ATOM 533 NH1 ARG A 60 -2.558 -10.925 -2.910 1.00 0.00 N ATOM 534 NH2 ARG A 60 -0.846 -12.483 -2.845 1.00 0.00 N ATOM 0 H ARG A 60 -3.202 -10.203 1.271 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.409 -11.655 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.838 -12.477 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.226 -13.528 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.631 -11.758 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.146 -10.890 -0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.785 -13.745 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.788 -12.331 -2.460 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.450 -13.828 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.513 -10.652 -2.679 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.955 -10.284 -3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.495 -13.398 -2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.243 -11.841 -3.360 1.00 0.00 H new ATOM 548 N PRO A 61 -4.561 -13.362 4.021 1.00 0.00 N ATOM 549 CA PRO A 61 -4.055 -14.121 5.150 1.00 0.00 C ATOM 550 C PRO A 61 -2.786 -14.862 4.731 1.00 0.00 C ATOM 551 O PRO A 61 -2.640 -15.250 3.572 1.00 0.00 O ATOM 552 CB PRO A 61 -5.156 -15.102 5.552 1.00 0.00 C ATOM 553 CG PRO A 61 -6.422 -14.515 4.925 1.00 0.00 C ATOM 554 CD PRO A 61 -5.918 -13.762 3.693 1.00 0.00 C ATOM 0 HA PRO A 61 -3.801 -13.477 5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.953 -16.105 5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.246 -15.179 6.636 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.130 -15.297 4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.936 -13.848 5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.938 -14.397 2.807 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.543 -12.895 3.478 1.00 0.00 H new ATOM 562 N GLY A 62 -1.876 -15.062 5.678 1.00 0.00 N ATOM 563 CA GLY A 62 -0.588 -15.681 5.405 1.00 0.00 C ATOM 564 C GLY A 62 0.407 -14.709 4.768 1.00 0.00 C ATOM 565 O GLY A 62 1.443 -15.140 4.260 1.00 0.00 O ATOM 0 H GLY A 62 -2.012 -14.799 6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.170 -16.066 6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.732 -16.534 4.742 1.00 0.00 H new ATOM 569 N TYR A 63 0.088 -13.409 4.748 1.00 0.00 N ATOM 570 CA TYR A 63 0.974 -12.359 4.298 1.00 0.00 C ATOM 571 C TYR A 63 0.977 -11.245 5.333 1.00 0.00 C ATOM 572 O TYR A 63 -0.059 -10.948 5.926 1.00 0.00 O ATOM 573 CB TYR A 63 0.586 -11.817 2.921 1.00 0.00 C ATOM 574 CG TYR A 63 0.753 -12.800 1.782 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.292 -13.691 1.480 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.814 -12.638 0.871 1.00 0.00 C ATOM 577 CE1 TYR A 63 -0.295 -14.388 0.261 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.825 -13.354 -0.337 1.00 0.00 C ATOM 579 CZ TYR A 63 0.760 -14.215 -0.648 1.00 0.00 C ATOM 580 OH TYR A 63 0.662 -14.750 -1.899 1.00 0.00 O ATOM 0 H TYR A 63 -0.821 -13.062 5.055 1.00 0.00 H new ATOM 0 HA TYR A 63 1.975 -12.777 4.192 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.454 -11.493 2.953 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.188 -10.933 2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.094 -13.840 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.623 -11.960 1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.109 -15.057 0.023 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.650 -13.243 -1.025 1.00 0.00 H new ATOM 0 HH TYR A 63 1.473 -14.542 -2.408 1.00 0.00 H new ATOM 590 N GLU A 64 2.144 -10.630 5.537 1.00 0.00 N ATOM 591 CA GLU A 64 2.338 -9.537 6.471 1.00 0.00 C ATOM 592 C GLU A 64 3.094 -8.419 5.771 1.00 0.00 C ATOM 593 O GLU A 64 3.958 -8.671 4.923 1.00 0.00 O ATOM 594 CB GLU A 64 3.121 -10.014 7.699 1.00 0.00 C ATOM 595 CG GLU A 64 2.337 -11.040 8.530 1.00 0.00 C ATOM 596 CD GLU A 64 1.064 -10.471 9.157 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.035 -9.241 9.386 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.145 -11.277 9.417 1.00 0.00 O ATOM 0 H GLU A 64 2.997 -10.890 5.041 1.00 0.00 H new ATOM 0 HA GLU A 64 1.368 -9.172 6.807 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.064 -10.456 7.376 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.368 -9.156 8.325 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.073 -11.885 7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.982 -11.424 9.320 1.00 0.00 H new ATOM 605 N LEU A 65 2.745 -7.179 6.121 1.00 0.00 N ATOM 606 CA LEU A 65 3.395 -6.012 5.564 1.00 0.00 C ATOM 607 C LEU A 65 4.829 -5.942 6.058 1.00 0.00 C ATOM 608 O LEU A 65 5.138 -6.305 7.191 1.00 0.00 O ATOM 609 CB LEU A 65 2.692 -4.716 5.972 1.00 0.00 C ATOM 610 CG LEU A 65 1.327 -4.477 5.320 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.636 -3.355 6.095 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.470 -4.016 3.863 1.00 0.00 C ATOM 0 H LEU A 65 2.009 -6.966 6.794 1.00 0.00 H new ATOM 0 HA LEU A 65 3.355 -6.109 4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.564 -4.717 7.054 1.00 0.00 H new ATOM 0 HB3 LEU A 65 3.344 -3.877 5.729 1.00 0.00 H new ATOM 0 HG LEU A 65 0.762 -5.409 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.342 -3.158 5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.513 -3.654 7.136 1.00 0.00 H new ATOM 0 HD13 LEU A 65 1.244 -2.451 6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.481 -3.856 3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.035 -3.084 3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.996 -4.780 3.290 1.00 0.00 H new ATOM 624 N GLN A 66 5.684 -5.434 5.184 1.00 0.00 N ATOM 625 CA GLN A 66 7.073 -5.143 5.435 1.00 0.00 C ATOM 626 C GLN A 66 7.142 -3.629 5.456 1.00 0.00 C ATOM 627 O GLN A 66 6.449 -2.990 4.660 1.00 0.00 O ATOM 628 CB GLN A 66 7.922 -5.682 4.299 1.00 0.00 C ATOM 629 CG GLN A 66 7.678 -7.174 4.020 1.00 0.00 C ATOM 630 CD GLN A 66 7.776 -8.061 5.260 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.839 -8.153 5.864 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.695 -8.740 5.643 1.00 0.00 N ATOM 0 H GLN A 66 5.405 -5.204 4.230 1.00 0.00 H new ATOM 0 HA GLN A 66 7.438 -5.592 6.359 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.714 -5.110 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.975 -5.530 4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.689 -7.294 3.577 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.402 -7.518 3.281 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.823 -8.646 5.123 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.740 -9.354 6.456 1.00 0.00 H new ATOM 641 N GLU A 67 7.843 -3.031 6.421 1.00 0.00 N ATOM 642 CA GLU A 67 7.867 -1.579 6.606 1.00 0.00 C ATOM 643 C GLU A 67 6.531 -1.036 7.116 1.00 0.00 C ATOM 644 O GLU A 67 6.475 0.094 7.588 1.00 0.00 O ATOM 645 CB GLU A 67 8.413 -0.854 5.364 1.00 0.00 C ATOM 646 CG GLU A 67 9.820 -1.351 4.995 1.00 0.00 C ATOM 647 CD GLU A 67 10.269 -0.784 3.653 1.00 0.00 C ATOM 648 OE1 GLU A 67 10.382 0.457 3.567 1.00 0.00 O ATOM 649 OE2 GLU A 67 10.453 -1.596 2.719 1.00 0.00 O ATOM 0 H GLU A 67 8.411 -3.541 7.097 1.00 0.00 H new ATOM 0 HA GLU A 67 8.577 -1.359 7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 67 7.738 -1.012 4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.443 0.219 5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.527 -1.059 5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.825 -2.440 4.953 1.00 0.00 H new ATOM 656 N ASP A 68 5.458 -1.821 6.978 1.00 0.00 N ATOM 657 CA ASP A 68 4.085 -1.519 7.349 1.00 0.00 C ATOM 658 C ASP A 68 3.491 -0.565 6.328 1.00 0.00 C ATOM 659 O ASP A 68 2.307 -0.248 6.398 1.00 0.00 O ATOM 660 CB ASP A 68 3.936 -0.984 8.777 1.00 0.00 C ATOM 661 CG ASP A 68 4.398 -1.999 9.815 1.00 0.00 C ATOM 662 OD1 ASP A 68 3.565 -2.857 10.177 1.00 0.00 O ATOM 663 OD2 ASP A 68 5.577 -1.906 10.220 1.00 0.00 O ATOM 0 H ASP A 68 5.540 -2.753 6.573 1.00 0.00 H new ATOM 0 HA ASP A 68 3.530 -2.457 7.344 1.00 0.00 H new ATOM 0 HB2 ASP A 68 4.515 -0.067 8.883 1.00 0.00 H new ATOM 0 HB3 ASP A 68 2.893 -0.726 8.961 1.00 0.00 H new ATOM 668 N ARG A 69 4.306 -0.121 5.366 1.00 0.00 N ATOM 669 CA ARG A 69 3.859 0.877 4.433 1.00 0.00 C ATOM 670 C ARG A 69 2.886 0.352 3.371 1.00 0.00 C ATOM 671 O ARG A 69 1.810 0.918 3.207 1.00 0.00 O ATOM 672 CB ARG A 69 5.046 1.653 3.837 1.00 0.00 C ATOM 673 CG ARG A 69 5.862 0.817 2.852 1.00 0.00 C ATOM 674 CD ARG A 69 7.115 1.538 2.344 1.00 0.00 C ATOM 675 NE ARG A 69 8.062 0.585 1.750 1.00 0.00 N ATOM 676 CZ ARG A 69 7.756 -0.339 0.827 1.00 0.00 C ATOM 677 NH1 ARG A 69 6.653 -0.231 0.081 1.00 0.00 N ATOM 678 NH2 ARG A 69 8.542 -1.403 0.657 1.00 0.00 N ATOM 0 H ARG A 69 5.264 -0.442 5.226 1.00 0.00 H new ATOM 0 HA ARG A 69 3.262 1.586 5.007 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.675 2.544 3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 69 5.695 1.992 4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 69 6.157 -0.115 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.233 0.552 2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.834 2.287 1.604 1.00 0.00 H new ATOM 0 HD3 ARG A 69 7.594 2.068 3.167 1.00 0.00 H new ATOM 0 HE ARG A 69 9.031 0.630 2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.027 0.564 0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 69 6.437 -0.944 -0.616 1.00 0.00 H new ATOM 0 HH21 ARG A 69 9.378 -1.516 1.230 1.00 0.00 H new ATOM 0 HH22 ARG A 69 8.307 -2.104 -0.046 1.00 0.00 H new ATOM 692 N HIS A 70 3.258 -0.718 2.653 1.00 0.00 N ATOM 693 CA HIS A 70 2.519 -1.188 1.473 1.00 0.00 C ATOM 694 C HIS A 70 2.882 -2.611 1.042 1.00 0.00 C ATOM 695 O HIS A 70 2.002 -3.406 0.710 1.00 0.00 O ATOM 696 CB HIS A 70 2.830 -0.293 0.256 1.00 0.00 C ATOM 697 CG HIS A 70 2.495 1.169 0.384 1.00 0.00 C ATOM 698 ND1 HIS A 70 3.496 2.124 0.571 1.00 0.00 N ATOM 699 CD2 HIS A 70 1.279 1.798 0.356 1.00 0.00 C ATOM 700 CE1 HIS A 70 2.840 3.283 0.680 1.00 0.00 C ATOM 701 NE2 HIS A 70 1.512 3.142 0.554 1.00 0.00 N ATOM 0 H HIS A 70 4.079 -1.281 2.874 1.00 0.00 H new ATOM 0 HA HIS A 70 1.471 -1.155 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 70 3.894 -0.379 0.034 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.292 -0.691 -0.604 1.00 0.00 H new ATOM 0 HD1 HIS A 70 4.504 1.971 0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.318 1.329 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.327 4.232 0.851 1.00 0.00 H new ATOM 709 N SER A 71 4.185 -2.892 0.951 1.00 0.00 N ATOM 710 CA SER A 71 4.724 -4.148 0.455 1.00 0.00 C ATOM 711 C SER A 71 4.496 -5.317 1.415 1.00 0.00 C ATOM 712 O SER A 71 5.023 -5.294 2.522 1.00 0.00 O ATOM 713 CB SER A 71 6.227 -3.962 0.208 1.00 0.00 C ATOM 714 OG SER A 71 6.449 -2.892 -0.698 1.00 0.00 O ATOM 0 H SER A 71 4.909 -2.229 1.230 1.00 0.00 H new ATOM 0 HA SER A 71 4.199 -4.400 -0.467 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.735 -3.760 1.151 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.653 -4.882 -0.193 1.00 0.00 H new ATOM 0 HG SER A 71 7.172 -3.131 -1.315 1.00 0.00 H new ATOM 720 N CYS A 72 3.755 -6.347 0.990 1.00 0.00 N ATOM 721 CA CYS A 72 3.574 -7.582 1.754 1.00 0.00 C ATOM 722 C CYS A 72 4.501 -8.688 1.276 1.00 0.00 C ATOM 723 O CYS A 72 4.932 -8.706 0.122 1.00 0.00 O ATOM 724 CB CYS A 72 2.120 -8.072 1.780 1.00 0.00 C ATOM 725 SG CYS A 72 1.226 -7.437 3.207 1.00 0.00 S ATOM 0 H CYS A 72 3.261 -6.344 0.098 1.00 0.00 H new ATOM 0 HA CYS A 72 3.842 -7.328 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.615 -7.760 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.104 -9.162 1.796 1.00 0.00 H new ATOM 730 N GLN A 73 4.822 -9.600 2.195 1.00 0.00 N ATOM 731 CA GLN A 73 5.530 -10.844 1.935 1.00 0.00 C ATOM 732 C GLN A 73 4.767 -11.915 2.703 1.00 0.00 C ATOM 733 O GLN A 73 3.925 -11.594 3.542 1.00 0.00 O ATOM 734 CB GLN A 73 6.995 -10.812 2.379 1.00 0.00 C ATOM 735 CG GLN A 73 7.848 -9.766 1.649 1.00 0.00 C ATOM 736 CD GLN A 73 8.190 -10.196 0.225 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.256 -10.749 -0.020 1.00 0.00 O ATOM 738 NE2 GLN A 73 7.298 -9.954 -0.729 1.00 0.00 N ATOM 0 H GLN A 73 4.584 -9.482 3.180 1.00 0.00 H new ATOM 0 HA GLN A 73 5.564 -11.034 0.862 1.00 0.00 H new ATOM 0 HB2 GLN A 73 7.035 -10.614 3.450 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.433 -11.797 2.220 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.312 -8.817 1.622 1.00 0.00 H new ATOM 0 HG3 GLN A 73 8.769 -9.596 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 73 6.418 -9.492 -0.499 1.00 0.00 H new ATOM 0 HE22 GLN A 73 7.493 -10.230 -1.691 1.00 0.00 H new ATOM 747 N ALA A 74 5.056 -13.176 2.397 1.00 0.00 N ATOM 748 CA ALA A 74 4.359 -14.318 2.969 1.00 0.00 C ATOM 749 C ALA A 74 4.896 -14.620 4.366 1.00 0.00 C ATOM 750 O ALA A 74 6.091 -14.878 4.505 1.00 0.00 O ATOM 751 CB ALA A 74 4.495 -15.523 2.037 1.00 0.00 C ATOM 0 H ALA A 74 5.790 -13.434 1.737 1.00 0.00 H new ATOM 0 HA ALA A 74 3.299 -14.086 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.972 -16.377 2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.060 -15.283 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.549 -15.769 1.912 1.00 0.00 H new ATOM 757 N GLU A 75 4.032 -14.567 5.383 1.00 0.00 N ATOM 758 CA GLU A 75 4.344 -14.834 6.777 1.00 0.00 C ATOM 759 C GLU A 75 3.029 -15.237 7.443 1.00 0.00 C ATOM 760 O GLU A 75 2.024 -14.560 7.132 1.00 0.00 O ATOM 761 CB GLU A 75 4.902 -13.586 7.477 1.00 0.00 C ATOM 762 CG GLU A 75 6.244 -13.090 6.924 1.00 0.00 C ATOM 763 CD GLU A 75 6.847 -12.011 7.817 1.00 0.00 C ATOM 764 OE1 GLU A 75 7.463 -12.394 8.835 1.00 0.00 O ATOM 765 OE2 GLU A 75 6.680 -10.820 7.471 1.00 0.00 O ATOM 766 OXT GLU A 75 3.052 -16.195 8.244 1.00 0.00 O ATOM 0 H GLU A 75 3.051 -14.325 5.243 1.00 0.00 H new ATOM 0 HA GLU A 75 5.102 -15.614 6.849 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.171 -12.782 7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.019 -13.803 8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.938 -13.927 6.842 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.101 -12.695 5.918 1.00 0.00 H new