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 55 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 70 HIS : no HD1:sc= -0.0968 K(o=-0.097,f=-1.6) USER MOD Set 2.1: A 49 HIS : no HE2:sc= 0.108 K(o=1.1,f=-6.2!) USER MOD Set 2.2: A 58 SER OG : rot 126:sc= 1.03 USER MOD Set 3.1: A 45 GLN : amide:sc= -0.0519 K(o=0.55,f=-2.9) USER MOD Set 3.2: A 46 HIS : no HD1:sc= 0.604 K(o=0.55,f=-9.7!) USER MOD Single : A 48 CYS SG : rot -44:sc= 1.26 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.46 USER MOD Single : A 66 GLN : amide:sc= 0.557 K(o=0.56,f=-3.9!) USER MOD Single : A 71 SER OG : rot 78:sc= 0.0992 USER MOD Single : A 73 GLN : amide:sc= 1.22 K(o=1.2,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.047 -0.228 -2.940 1.00 0.00 N ATOM 298 CA CYS A 44 0.193 -1.319 -1.988 1.00 0.00 C ATOM 299 C CYS A 44 0.100 -2.636 -2.754 1.00 0.00 C ATOM 300 O CYS A 44 -0.670 -2.731 -3.706 1.00 0.00 O ATOM 301 CB CYS A 44 -0.920 -1.254 -0.942 1.00 0.00 C ATOM 302 SG CYS A 44 -0.783 0.144 0.183 1.00 0.00 S ATOM 0 HA CYS A 44 1.154 -1.243 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.882 -1.204 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.914 -2.177 -0.362 1.00 0.00 H new ATOM 307 N GLN A 45 0.858 -3.655 -2.343 1.00 0.00 N ATOM 308 CA GLN A 45 0.883 -4.942 -3.001 1.00 0.00 C ATOM 309 C GLN A 45 -0.507 -5.576 -3.104 1.00 0.00 C ATOM 310 O GLN A 45 -0.973 -5.896 -4.193 1.00 0.00 O ATOM 311 CB GLN A 45 1.854 -5.862 -2.251 1.00 0.00 C ATOM 312 CG GLN A 45 2.411 -6.900 -3.221 1.00 0.00 C ATOM 313 CD GLN A 45 3.167 -7.997 -2.482 1.00 0.00 C ATOM 314 OE1 GLN A 45 2.652 -9.095 -2.282 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.370 -7.688 -2.017 1.00 0.00 N ATOM 0 H GLN A 45 1.475 -3.598 -1.533 1.00 0.00 H new ATOM 0 HA GLN A 45 1.224 -4.797 -4.026 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.666 -5.278 -1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.342 -6.356 -1.425 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.595 -7.340 -3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.076 -6.414 -3.935 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.767 -6.767 -2.202 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.898 -8.371 -1.474 1.00 0.00 H new ATOM 324 N HIS A 46 -1.149 -5.801 -1.954 1.00 0.00 N ATOM 325 CA HIS A 46 -2.411 -6.525 -1.880 1.00 0.00 C ATOM 326 C HIS A 46 -3.615 -5.590 -1.888 1.00 0.00 C ATOM 327 O HIS A 46 -4.100 -5.266 -2.970 1.00 0.00 O ATOM 328 CB HIS A 46 -2.403 -7.454 -0.667 1.00 0.00 C ATOM 329 CG HIS A 46 -1.472 -8.636 -0.773 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.567 -9.714 0.108 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.431 -8.870 -1.631 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.534 -10.503 -0.200 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.194 -10.025 -1.221 1.00 0.00 N ATOM 0 H HIS A 46 -0.803 -5.483 -1.049 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.510 -7.136 -2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.129 -6.873 0.214 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.416 -7.822 -0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.151 -8.259 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.309 -11.425 0.316 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.041 -10.436 -1.614 1.00 0.00 H new ATOM 341 N LEU A 47 -4.122 -5.182 -0.715 1.00 0.00 N ATOM 342 CA LEU A 47 -5.347 -4.385 -0.664 1.00 0.00 C ATOM 343 C LEU A 47 -5.241 -3.164 0.248 1.00 0.00 C ATOM 344 O LEU A 47 -4.424 -3.124 1.168 1.00 0.00 O ATOM 345 CB LEU A 47 -6.549 -5.297 -0.363 1.00 0.00 C ATOM 346 CG LEU A 47 -6.431 -6.186 0.890 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.739 -5.407 2.172 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.421 -7.351 0.778 1.00 0.00 C ATOM 0 H LEU A 47 -3.708 -5.389 0.194 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.510 -3.945 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.436 -4.672 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.715 -5.942 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.404 -6.548 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.645 -6.070 3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.036 -4.580 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.755 -5.016 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.341 -7.983 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.436 -6.960 0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.191 -7.940 -0.110 1.00 0.00 H new ATOM 360 N CYS A 48 -6.072 -2.159 -0.052 1.00 0.00 N ATOM 361 CA CYS A 48 -6.148 -0.874 0.630 1.00 0.00 C ATOM 362 C CYS A 48 -7.474 -0.739 1.377 1.00 0.00 C ATOM 363 O CYS A 48 -8.399 -1.519 1.160 1.00 0.00 O ATOM 364 CB CYS A 48 -6.124 0.274 -0.384 1.00 0.00 C ATOM 365 SG CYS A 48 -4.674 0.575 -1.415 1.00 0.00 S ATOM 0 H CYS A 48 -6.742 -2.230 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.298 -0.827 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.968 0.123 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.318 1.193 0.170 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.599 0.482 -0.690 1.00 0.00 H new ATOM 370 N HIS A 49 -7.569 0.302 2.207 1.00 0.00 N ATOM 371 CA HIS A 49 -8.765 0.757 2.897 1.00 0.00 C ATOM 372 C HIS A 49 -8.628 2.273 2.947 1.00 0.00 C ATOM 373 O HIS A 49 -7.524 2.761 3.164 1.00 0.00 O ATOM 374 CB HIS A 49 -8.839 0.258 4.335 1.00 0.00 C ATOM 375 CG HIS A 49 -8.421 -1.170 4.560 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.346 -2.184 4.805 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.159 -1.690 4.651 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.604 -3.269 5.046 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.287 -3.015 5.003 1.00 0.00 N ATOM 0 H HIS A 49 -6.759 0.882 2.425 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.653 0.392 2.381 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.213 0.901 4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.864 0.376 4.687 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.364 -2.113 4.801 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.234 -1.160 4.479 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.019 -4.244 5.253 1.00 0.00 H new ATOM 387 N ASN A 50 -9.722 3.011 2.791 1.00 0.00 N ATOM 388 CA ASN A 50 -9.728 4.475 2.783 1.00 0.00 C ATOM 389 C ASN A 50 -10.320 4.952 4.107 1.00 0.00 C ATOM 390 O ASN A 50 -11.233 4.302 4.615 1.00 0.00 O ATOM 391 CB ASN A 50 -10.549 5.008 1.602 1.00 0.00 C ATOM 392 CG ASN A 50 -10.039 4.538 0.240 1.00 0.00 C ATOM 393 OD1 ASN A 50 -8.975 4.939 -0.226 1.00 0.00 O ATOM 394 ND2 ASN A 50 -10.818 3.701 -0.437 1.00 0.00 N ATOM 0 H ASN A 50 -10.648 2.603 2.664 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.711 4.851 2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.586 4.694 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.541 6.098 1.627 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -10.537 3.379 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.697 3.381 -0.031 1.00 0.00 H new ATOM 401 N TYR A 51 -9.809 6.048 4.680 1.00 0.00 N ATOM 402 CA TYR A 51 -10.283 6.576 5.956 1.00 0.00 C ATOM 403 C TYR A 51 -9.745 7.986 6.197 1.00 0.00 C ATOM 404 O TYR A 51 -8.988 8.524 5.393 1.00 0.00 O ATOM 405 CB TYR A 51 -9.892 5.645 7.121 1.00 0.00 C ATOM 406 CG TYR A 51 -8.468 5.767 7.650 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.385 6.035 6.788 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.236 5.676 9.035 1.00 0.00 C ATOM 409 CE1 TYR A 51 -6.097 6.245 7.304 1.00 0.00 C ATOM 410 CE2 TYR A 51 -6.947 5.885 9.554 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.881 6.187 8.689 1.00 0.00 C ATOM 412 OH TYR A 51 -4.628 6.390 9.185 1.00 0.00 O ATOM 0 H TYR A 51 -9.052 6.593 4.267 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.371 6.626 5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.578 5.829 7.948 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.048 4.615 6.800 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.548 6.079 5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.053 5.444 9.702 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.274 6.451 6.636 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.775 5.814 10.618 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.647 6.318 10.162 1.00 0.00 H new ATOM 422 N VAL A 52 -10.120 8.599 7.318 1.00 0.00 N ATOM 423 CA VAL A 52 -9.595 9.908 7.671 1.00 0.00 C ATOM 424 C VAL A 52 -8.087 9.795 7.859 1.00 0.00 C ATOM 425 O VAL A 52 -7.596 8.805 8.391 1.00 0.00 O ATOM 426 CB VAL A 52 -10.308 10.478 8.895 1.00 0.00 C ATOM 427 CG1 VAL A 52 -11.777 10.651 8.519 1.00 0.00 C ATOM 428 CG2 VAL A 52 -10.163 9.592 10.137 1.00 0.00 C ATOM 0 H VAL A 52 -10.781 8.210 7.991 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.786 10.618 6.866 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.852 11.431 9.165 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.325 11.058 9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.858 11.335 7.674 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.199 9.684 8.245 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.691 10.049 10.974 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.588 8.609 9.934 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.107 9.487 10.388 1.00 0.00 H new ATOM 438 N GLY A 53 -7.352 10.792 7.372 1.00 0.00 N ATOM 439 CA GLY A 53 -5.904 10.722 7.314 1.00 0.00 C ATOM 440 C GLY A 53 -5.489 10.219 5.930 1.00 0.00 C ATOM 441 O GLY A 53 -4.353 10.450 5.525 1.00 0.00 O ATOM 0 H GLY A 53 -7.744 11.662 7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.471 11.704 7.504 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.527 10.053 8.087 1.00 0.00 H new ATOM 445 N GLY A 54 -6.399 9.561 5.192 1.00 0.00 N ATOM 446 CA GLY A 54 -6.131 9.116 3.828 1.00 0.00 C ATOM 447 C GLY A 54 -6.540 7.672 3.581 1.00 0.00 C ATOM 448 O GLY A 54 -7.687 7.380 3.243 1.00 0.00 O ATOM 0 H GLY A 54 -7.333 9.327 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.663 9.763 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.067 9.227 3.618 1.00 0.00 H new ATOM 452 N TYR A 55 -5.578 6.761 3.708 1.00 0.00 N ATOM 453 CA TYR A 55 -5.795 5.346 3.462 1.00 0.00 C ATOM 454 C TYR A 55 -4.718 4.507 4.133 1.00 0.00 C ATOM 455 O TYR A 55 -3.605 4.985 4.369 1.00 0.00 O ATOM 456 CB TYR A 55 -5.825 5.073 1.949 1.00 0.00 C ATOM 457 CG TYR A 55 -4.479 5.099 1.250 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.856 6.322 0.944 1.00 0.00 C ATOM 459 CD2 TYR A 55 -3.858 3.886 0.892 1.00 0.00 C ATOM 460 CE1 TYR A 55 -2.622 6.331 0.271 1.00 0.00 C ATOM 461 CE2 TYR A 55 -2.640 3.899 0.194 1.00 0.00 C ATOM 462 CZ TYR A 55 -2.020 5.120 -0.109 1.00 0.00 C ATOM 463 OH TYR A 55 -0.949 5.123 -0.952 1.00 0.00 O ATOM 0 H TYR A 55 -4.623 6.989 3.986 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.757 5.065 3.891 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.281 4.097 1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.473 5.812 1.478 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.325 7.253 1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.319 2.946 1.155 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.137 7.269 0.046 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.181 2.970 -0.109 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.655 4.202 -1.111 1.00 0.00 H new ATOM 473 N PHE A 56 -5.062 3.257 4.436 1.00 0.00 N ATOM 474 CA PHE A 56 -4.136 2.257 4.928 1.00 0.00 C ATOM 475 C PHE A 56 -4.271 1.044 4.027 1.00 0.00 C ATOM 476 O PHE A 56 -5.061 1.043 3.083 1.00 0.00 O ATOM 477 CB PHE A 56 -4.338 1.932 6.413 1.00 0.00 C ATOM 478 CG PHE A 56 -5.733 1.505 6.815 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.741 2.472 6.970 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.007 0.157 7.114 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.024 2.096 7.401 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.291 -0.219 7.544 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.299 0.749 7.693 1.00 0.00 C ATOM 0 H PHE A 56 -6.017 2.910 4.342 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.116 2.638 4.887 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.643 1.139 6.689 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.066 2.811 6.997 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.528 3.509 6.757 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.231 -0.588 7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.798 2.841 7.508 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.504 -1.255 7.761 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.283 0.458 8.031 1.00 0.00 H new ATOM 493 N CYS A 57 -3.488 0.013 4.316 1.00 0.00 N ATOM 494 CA CYS A 57 -3.453 -1.211 3.537 1.00 0.00 C ATOM 495 C CYS A 57 -3.289 -2.413 4.440 1.00 0.00 C ATOM 496 O CYS A 57 -3.041 -2.284 5.640 1.00 0.00 O ATOM 497 CB CYS A 57 -2.337 -1.150 2.489 1.00 0.00 C ATOM 498 SG CYS A 57 -2.565 0.127 1.233 1.00 0.00 S ATOM 0 H CYS A 57 -2.850 0.007 5.112 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.402 -1.314 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.388 -0.979 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.265 -2.119 1.996 1.00 0.00 H new ATOM 503 N SER A 58 -3.478 -3.589 3.850 1.00 0.00 N ATOM 504 CA SER A 58 -3.348 -4.879 4.499 1.00 0.00 C ATOM 505 C SER A 58 -3.099 -5.920 3.413 1.00 0.00 C ATOM 506 O SER A 58 -3.131 -5.601 2.222 1.00 0.00 O ATOM 507 CB SER A 58 -4.592 -5.219 5.335 1.00 0.00 C ATOM 508 OG SER A 58 -5.001 -4.122 6.127 1.00 0.00 O ATOM 0 H SER A 58 -3.736 -3.667 2.866 1.00 0.00 H new ATOM 0 HA SER A 58 -2.512 -4.863 5.199 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.406 -5.515 4.673 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.377 -6.073 5.978 1.00 0.00 H new ATOM 0 HG SER A 58 -5.944 -3.923 5.948 1.00 0.00 H new ATOM 514 N CYS A 59 -2.863 -7.161 3.835 1.00 0.00 N ATOM 515 CA CYS A 59 -2.535 -8.258 2.945 1.00 0.00 C ATOM 516 C CYS A 59 -3.584 -9.354 3.043 1.00 0.00 C ATOM 517 O CYS A 59 -4.448 -9.325 3.919 1.00 0.00 O ATOM 518 CB CYS A 59 -1.166 -8.836 3.339 1.00 0.00 C ATOM 519 SG CYS A 59 0.184 -7.650 3.520 1.00 0.00 S ATOM 0 H CYS A 59 -2.896 -7.430 4.818 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.507 -7.885 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.280 -9.371 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.877 -9.571 2.588 1.00 0.00 H new ATOM 524 N ARG A 60 -3.497 -10.323 2.131 1.00 0.00 N ATOM 525 CA ARG A 60 -4.291 -11.541 2.189 1.00 0.00 C ATOM 526 C ARG A 60 -3.979 -12.234 3.527 1.00 0.00 C ATOM 527 O ARG A 60 -2.920 -11.973 4.104 1.00 0.00 O ATOM 528 CB ARG A 60 -3.894 -12.432 1.003 1.00 0.00 C ATOM 529 CG ARG A 60 -4.482 -11.907 -0.317 1.00 0.00 C ATOM 530 CD ARG A 60 -3.592 -12.259 -1.515 1.00 0.00 C ATOM 531 NE ARG A 60 -3.153 -13.664 -1.482 1.00 0.00 N ATOM 532 CZ ARG A 60 -1.910 -14.107 -1.729 1.00 0.00 C ATOM 533 NH1 ARG A 60 -0.946 -13.282 -2.152 1.00 0.00 N ATOM 534 NH2 ARG A 60 -1.622 -15.399 -1.549 1.00 0.00 N ATOM 0 H ARG A 60 -2.869 -10.280 1.329 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.360 -11.336 2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.808 -12.476 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.242 -13.450 1.178 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.476 -12.329 -0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.601 -10.825 -0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.138 -12.071 -2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.719 -11.606 -1.522 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.857 -14.364 -1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.148 -12.292 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.009 -13.643 -2.333 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.345 -16.042 -1.226 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.680 -15.742 -1.735 1.00 0.00 H new ATOM 548 N PRO A 61 -4.859 -13.103 4.052 1.00 0.00 N ATOM 549 CA PRO A 61 -4.605 -13.770 5.318 1.00 0.00 C ATOM 550 C PRO A 61 -3.246 -14.472 5.326 1.00 0.00 C ATOM 551 O PRO A 61 -2.715 -14.851 4.282 1.00 0.00 O ATOM 552 CB PRO A 61 -5.746 -14.764 5.522 1.00 0.00 C ATOM 553 CG PRO A 61 -6.873 -14.199 4.655 1.00 0.00 C ATOM 554 CD PRO A 61 -6.141 -13.510 3.502 1.00 0.00 C ATOM 0 HA PRO A 61 -4.568 -13.046 6.132 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.464 -15.769 5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.040 -14.828 6.570 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.533 -14.988 4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.492 -13.496 5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.010 -14.187 2.658 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.703 -12.651 3.137 1.00 0.00 H new ATOM 562 N GLY A 62 -2.666 -14.628 6.513 1.00 0.00 N ATOM 563 CA GLY A 62 -1.354 -15.231 6.693 1.00 0.00 C ATOM 564 C GLY A 62 -0.228 -14.249 6.358 1.00 0.00 C ATOM 565 O GLY A 62 0.706 -14.095 7.142 1.00 0.00 O ATOM 0 H GLY A 62 -3.102 -14.334 7.387 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.247 -15.569 7.724 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.269 -16.113 6.058 1.00 0.00 H new ATOM 569 N TYR A 63 -0.312 -13.581 5.203 1.00 0.00 N ATOM 570 CA TYR A 63 0.716 -12.652 4.755 1.00 0.00 C ATOM 571 C TYR A 63 0.883 -11.483 5.734 1.00 0.00 C ATOM 572 O TYR A 63 -0.069 -11.063 6.391 1.00 0.00 O ATOM 573 CB TYR A 63 0.443 -12.153 3.328 1.00 0.00 C ATOM 574 CG TYR A 63 0.795 -13.125 2.214 1.00 0.00 C ATOM 575 CD1 TYR A 63 0.091 -14.335 2.078 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.729 -12.754 1.226 1.00 0.00 C ATOM 577 CE1 TYR A 63 0.303 -15.153 0.957 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.932 -13.567 0.098 1.00 0.00 C ATOM 579 CZ TYR A 63 1.199 -14.757 -0.046 1.00 0.00 C ATOM 580 OH TYR A 63 1.245 -15.455 -1.218 1.00 0.00 O ATOM 0 H TYR A 63 -1.096 -13.673 4.557 1.00 0.00 H new ATOM 0 HA TYR A 63 1.659 -13.198 4.734 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.615 -11.902 3.246 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.003 -11.231 3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.615 -14.636 2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.292 -11.839 1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.226 -16.090 0.867 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.649 -13.278 -0.656 1.00 0.00 H new ATOM 0 HH TYR A 63 1.915 -15.055 -1.811 1.00 0.00 H new ATOM 590 N GLU A 64 2.107 -10.956 5.808 1.00 0.00 N ATOM 591 CA GLU A 64 2.518 -9.874 6.692 1.00 0.00 C ATOM 592 C GLU A 64 2.759 -8.627 5.844 1.00 0.00 C ATOM 593 O GLU A 64 3.294 -8.750 4.741 1.00 0.00 O ATOM 594 CB GLU A 64 3.801 -10.328 7.408 1.00 0.00 C ATOM 595 CG GLU A 64 4.113 -9.619 8.735 1.00 0.00 C ATOM 596 CD GLU A 64 4.739 -8.233 8.594 1.00 0.00 C ATOM 597 OE1 GLU A 64 5.428 -8.002 7.575 1.00 0.00 O ATOM 598 OE2 GLU A 64 4.531 -7.436 9.533 1.00 0.00 O ATOM 0 H GLU A 64 2.872 -11.292 5.223 1.00 0.00 H new ATOM 0 HA GLU A 64 1.759 -9.637 7.437 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.729 -11.399 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.643 -10.180 6.732 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.190 -9.528 9.307 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.787 -10.248 9.316 1.00 0.00 H new ATOM 605 N LEU A 65 2.366 -7.448 6.343 1.00 0.00 N ATOM 606 CA LEU A 65 2.575 -6.157 5.689 1.00 0.00 C ATOM 607 C LEU A 65 3.825 -5.532 6.305 1.00 0.00 C ATOM 608 O LEU A 65 3.881 -5.372 7.522 1.00 0.00 O ATOM 609 CB LEU A 65 1.358 -5.247 5.918 1.00 0.00 C ATOM 610 CG LEU A 65 1.426 -3.945 5.098 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.040 -4.176 3.632 1.00 0.00 C ATOM 612 CD2 LEU A 65 0.471 -2.915 5.702 1.00 0.00 C ATOM 0 H LEU A 65 1.881 -7.367 7.237 1.00 0.00 H new ATOM 0 HA LEU A 65 2.700 -6.284 4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.450 -5.789 5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.288 -5.001 6.978 1.00 0.00 H new ATOM 0 HG LEU A 65 2.454 -3.585 5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.100 -3.234 3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.723 -4.898 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.021 -4.560 3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.517 -1.992 5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.546 -3.306 5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.760 -2.711 6.733 1.00 0.00 H new ATOM 624 N GLN A 66 4.826 -5.185 5.496 1.00 0.00 N ATOM 625 CA GLN A 66 6.073 -4.650 6.021 1.00 0.00 C ATOM 626 C GLN A 66 5.882 -3.210 6.507 1.00 0.00 C ATOM 627 O GLN A 66 4.875 -2.558 6.234 1.00 0.00 O ATOM 628 CB GLN A 66 7.204 -4.764 4.988 1.00 0.00 C ATOM 629 CG GLN A 66 7.682 -6.202 4.716 1.00 0.00 C ATOM 630 CD GLN A 66 6.627 -7.089 4.062 1.00 0.00 C ATOM 631 OE1 GLN A 66 6.504 -7.121 2.841 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.851 -7.801 4.871 1.00 0.00 N ATOM 0 H GLN A 66 4.794 -5.266 4.480 1.00 0.00 H new ATOM 0 HA GLN A 66 6.368 -5.249 6.882 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.867 -4.324 4.050 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.052 -4.172 5.331 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.562 -6.167 4.074 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.992 -6.656 5.657 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.983 -7.749 5.881 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.123 -8.400 4.482 1.00 0.00 H new ATOM 641 N GLU A 67 6.907 -2.698 7.187 1.00 0.00 N ATOM 642 CA GLU A 67 6.938 -1.387 7.829 1.00 0.00 C ATOM 643 C GLU A 67 6.684 -0.230 6.859 1.00 0.00 C ATOM 644 O GLU A 67 6.254 0.845 7.269 1.00 0.00 O ATOM 645 CB GLU A 67 8.277 -1.190 8.559 1.00 0.00 C ATOM 646 CG GLU A 67 8.497 -2.152 9.744 1.00 0.00 C ATOM 647 CD GLU A 67 8.835 -3.594 9.363 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.199 -3.819 8.186 1.00 0.00 O ATOM 649 OE2 GLU A 67 8.719 -4.454 10.262 1.00 0.00 O ATOM 0 H GLU A 67 7.780 -3.212 7.310 1.00 0.00 H new ATOM 0 HA GLU A 67 6.118 -1.370 8.547 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.090 -1.319 7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.332 -0.164 8.923 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.303 -1.759 10.364 1.00 0.00 H new ATOM 0 HG3 GLU A 67 7.596 -2.158 10.358 1.00 0.00 H new ATOM 656 N ASP A 68 6.957 -0.447 5.573 1.00 0.00 N ATOM 657 CA ASP A 68 6.743 0.540 4.522 1.00 0.00 C ATOM 658 C ASP A 68 5.251 0.687 4.205 1.00 0.00 C ATOM 659 O ASP A 68 4.868 1.614 3.498 1.00 0.00 O ATOM 660 CB ASP A 68 7.553 0.167 3.277 1.00 0.00 C ATOM 661 CG ASP A 68 7.101 -1.171 2.716 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.035 -1.178 2.067 1.00 0.00 O ATOM 663 OD2 ASP A 68 7.797 -2.169 3.001 1.00 0.00 O ATOM 0 H ASP A 68 7.339 -1.328 5.229 1.00 0.00 H new ATOM 0 HA ASP A 68 7.094 1.510 4.874 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.438 0.941 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.613 0.121 3.528 1.00 0.00 H new ATOM 668 N ARG A 69 4.416 -0.243 4.687 1.00 0.00 N ATOM 669 CA ARG A 69 2.962 -0.201 4.594 1.00 0.00 C ATOM 670 C ARG A 69 2.405 -0.549 3.215 1.00 0.00 C ATOM 671 O ARG A 69 1.190 -0.618 3.056 1.00 0.00 O ATOM 672 CB ARG A 69 2.450 1.159 5.106 1.00 0.00 C ATOM 673 CG ARG A 69 1.299 1.049 6.115 1.00 0.00 C ATOM 674 CD ARG A 69 -0.124 0.985 5.536 1.00 0.00 C ATOM 675 NE ARG A 69 -0.588 2.279 5.004 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.586 2.663 3.717 1.00 0.00 C ATOM 677 NH1 ARG A 69 0.039 1.931 2.791 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.225 3.782 3.351 1.00 0.00 N ATOM 0 H ARG A 69 4.754 -1.075 5.170 1.00 0.00 H new ATOM 0 HA ARG A 69 2.581 -0.995 5.236 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.277 1.696 5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.119 1.755 4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.461 0.156 6.719 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.354 1.904 6.788 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.154 0.240 4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.812 0.650 6.313 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.947 2.951 5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.520 1.072 3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 69 0.035 2.231 1.816 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.713 4.342 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.223 4.074 2.374 1.00 0.00 H new ATOM 692 N HIS A 70 3.260 -0.793 2.225 1.00 0.00 N ATOM 693 CA HIS A 70 2.842 -1.125 0.872 1.00 0.00 C ATOM 694 C HIS A 70 3.141 -2.588 0.568 1.00 0.00 C ATOM 695 O HIS A 70 2.296 -3.308 0.038 1.00 0.00 O ATOM 696 CB HIS A 70 3.568 -0.222 -0.139 1.00 0.00 C ATOM 697 CG HIS A 70 2.834 1.038 -0.517 1.00 0.00 C ATOM 698 ND1 HIS A 70 2.038 1.756 0.378 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.798 1.661 -1.734 1.00 0.00 C ATOM 700 CE1 HIS A 70 1.544 2.769 -0.343 1.00 0.00 C ATOM 701 NE2 HIS A 70 1.954 2.743 -1.620 1.00 0.00 N ATOM 0 H HIS A 70 4.273 -0.765 2.344 1.00 0.00 H new ATOM 0 HA HIS A 70 1.767 -0.962 0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.538 0.052 0.275 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.759 -0.798 -1.045 1.00 0.00 H new ATOM 0 HD2 HIS A 70 3.334 1.359 -2.622 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.887 3.525 0.059 1.00 0.00 H new ATOM 0 HE2 HIS A 70 1.693 3.395 -2.359 1.00 0.00 H new ATOM 709 N SER A 71 4.361 -3.018 0.877 1.00 0.00 N ATOM 710 CA SER A 71 4.844 -4.349 0.556 1.00 0.00 C ATOM 711 C SER A 71 4.279 -5.412 1.496 1.00 0.00 C ATOM 712 O SER A 71 4.266 -5.223 2.713 1.00 0.00 O ATOM 713 CB SER A 71 6.374 -4.348 0.576 1.00 0.00 C ATOM 714 OG SER A 71 6.859 -3.240 -0.161 1.00 0.00 O ATOM 0 H SER A 71 5.047 -2.441 1.364 1.00 0.00 H new ATOM 0 HA SER A 71 4.494 -4.609 -0.443 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.734 -4.300 1.604 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.754 -5.276 0.149 1.00 0.00 H new ATOM 0 HG SER A 71 6.783 -2.428 0.382 1.00 0.00 H new ATOM 720 N CYS A 72 3.823 -6.525 0.913 1.00 0.00 N ATOM 721 CA CYS A 72 3.321 -7.692 1.625 1.00 0.00 C ATOM 722 C CYS A 72 4.289 -8.849 1.400 1.00 0.00 C ATOM 723 O CYS A 72 4.917 -8.926 0.342 1.00 0.00 O ATOM 724 CB CYS A 72 1.936 -8.092 1.102 1.00 0.00 C ATOM 725 SG CYS A 72 0.578 -7.010 1.587 1.00 0.00 S ATOM 0 H CYS A 72 3.795 -6.637 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 72 3.238 -7.455 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.976 -8.130 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.714 -9.101 1.448 1.00 0.00 H new ATOM 730 N GLN A 73 4.398 -9.766 2.363 1.00 0.00 N ATOM 731 CA GLN A 73 5.208 -10.967 2.209 1.00 0.00 C ATOM 732 C GLN A 73 4.518 -12.149 2.854 1.00 0.00 C ATOM 733 O GLN A 73 3.598 -12.011 3.660 1.00 0.00 O ATOM 734 CB GLN A 73 6.623 -10.817 2.774 1.00 0.00 C ATOM 735 CG GLN A 73 6.626 -10.887 4.307 1.00 0.00 C ATOM 736 CD GLN A 73 7.886 -10.339 4.968 1.00 0.00 C ATOM 737 OE1 GLN A 73 8.653 -9.585 4.375 1.00 0.00 O ATOM 738 NE2 GLN A 73 8.104 -10.719 6.221 1.00 0.00 N ATOM 0 H GLN A 73 3.928 -9.694 3.266 1.00 0.00 H new ATOM 0 HA GLN A 73 5.312 -11.135 1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 73 7.262 -11.603 2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.046 -9.866 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 73 5.765 -10.335 4.684 1.00 0.00 H new ATOM 0 HG3 GLN A 73 6.496 -11.926 4.610 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.447 -11.346 6.685 1.00 0.00 H new ATOM 0 HE22 GLN A 73 8.928 -10.384 6.720 1.00 0.00 H new ATOM 747 N ALA A 74 5.024 -13.318 2.495 1.00 0.00 N ATOM 748 CA ALA A 74 4.516 -14.585 2.982 1.00 0.00 C ATOM 749 C ALA A 74 5.097 -14.871 4.362 1.00 0.00 C ATOM 750 O ALA A 74 6.047 -15.637 4.494 1.00 0.00 O ATOM 751 CB ALA A 74 4.812 -15.691 1.977 1.00 0.00 C ATOM 0 H ALA A 74 5.808 -13.412 1.850 1.00 0.00 H new ATOM 0 HA ALA A 74 3.432 -14.539 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.426 -16.638 2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.333 -15.456 1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.889 -15.771 1.831 1.00 0.00 H new ATOM 757 N GLU A 75 4.482 -14.234 5.356 1.00 0.00 N ATOM 758 CA GLU A 75 4.785 -14.319 6.778 1.00 0.00 C ATOM 759 C GLU A 75 6.115 -13.624 7.090 1.00 0.00 C ATOM 760 O GLU A 75 7.079 -14.327 7.454 1.00 0.00 O ATOM 761 CB GLU A 75 4.734 -15.770 7.295 1.00 0.00 C ATOM 762 CG GLU A 75 3.345 -16.422 7.178 1.00 0.00 C ATOM 763 CD GLU A 75 2.956 -16.789 5.747 1.00 0.00 C ATOM 764 OE1 GLU A 75 3.541 -17.767 5.233 1.00 0.00 O ATOM 765 OE2 GLU A 75 2.076 -16.097 5.188 1.00 0.00 O ATOM 766 OXT GLU A 75 6.140 -12.378 6.980 1.00 0.00 O ATOM 0 H GLU A 75 3.704 -13.600 5.173 1.00 0.00 H new ATOM 0 HA GLU A 75 4.006 -13.785 7.322 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.455 -16.370 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.045 -15.785 8.339 1.00 0.00 H new ATOM 0 HG2 GLU A 75 3.323 -17.322 7.793 1.00 0.00 H new ATOM 0 HG3 GLU A 75 2.598 -15.740 7.584 1.00 0.00 H new