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 -77:sc= 0.841 USER MOD Set 1.2: A 70 HIS : no HE2:sc= -0.398 K(o=0.44,f=-3.1) USER MOD Set 2.1: A 45 GLN : amide:sc= 0.13 K(o=0.99,f=-0.37) USER MOD Set 2.2: A 46 HIS : no HD1:sc= 0.864 K(o=0.99,f=-6.6!) USER MOD Single : A 48 CYS SG : rot -98:sc= 0.211 USER MOD Single : A 49 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.035) USER MOD Single : A 50 ASN : amide:sc= -0.0971 X(o=-0.097,f=-0.48) USER MOD Single : A 51 TYR OH : rot 180:sc= 0.784 USER MOD Single : A 58 SER OG : rot 180:sc= 0.167 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 1.96 K(o=2,f=-0.15) USER MOD Single : A 71 SER OG : rot 157:sc= 1.09 USER MOD Single : A 73 GLN : amide:sc= 0.446 K(o=0.45,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 -0.468 -0.475 -4.250 1.00 0.00 N ATOM 298 CA CYS A 44 -0.718 -1.321 -3.090 1.00 0.00 C ATOM 299 C CYS A 44 -0.369 -2.753 -3.475 1.00 0.00 C ATOM 300 O CYS A 44 -0.741 -3.169 -4.569 1.00 0.00 O ATOM 301 CB CYS A 44 -2.201 -1.283 -2.731 1.00 0.00 C ATOM 302 SG CYS A 44 -2.610 -2.314 -1.319 1.00 0.00 S ATOM 0 HA CYS A 44 -0.125 -0.973 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.491 -0.254 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.786 -1.607 -3.592 1.00 0.00 H new ATOM 307 N GLN A 45 0.340 -3.513 -2.631 1.00 0.00 N ATOM 308 CA GLN A 45 0.697 -4.867 -2.998 1.00 0.00 C ATOM 309 C GLN A 45 -0.516 -5.794 -3.089 1.00 0.00 C ATOM 310 O GLN A 45 -0.688 -6.486 -4.089 1.00 0.00 O ATOM 311 CB GLN A 45 1.723 -5.419 -2.009 1.00 0.00 C ATOM 312 CG GLN A 45 2.605 -6.395 -2.778 1.00 0.00 C ATOM 313 CD GLN A 45 3.437 -7.249 -1.839 1.00 0.00 C ATOM 314 OE1 GLN A 45 3.074 -8.383 -1.539 1.00 0.00 O ATOM 315 NE2 GLN A 45 4.529 -6.694 -1.327 1.00 0.00 N ATOM 0 H GLN A 45 0.666 -3.213 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 45 1.134 -4.829 -3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.320 -4.613 -1.583 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.226 -5.921 -1.178 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.982 -7.037 -3.401 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.263 -5.842 -3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.797 -5.749 -1.602 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.099 -7.213 -0.659 1.00 0.00 H new ATOM 324 N HIS A 46 -1.301 -5.867 -2.008 1.00 0.00 N ATOM 325 CA HIS A 46 -2.441 -6.771 -1.899 1.00 0.00 C ATOM 326 C HIS A 46 -3.746 -5.985 -1.992 1.00 0.00 C ATOM 327 O HIS A 46 -4.250 -5.810 -3.098 1.00 0.00 O ATOM 328 CB HIS A 46 -2.338 -7.601 -0.616 1.00 0.00 C ATOM 329 CG HIS A 46 -1.307 -8.706 -0.631 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.422 -9.807 0.221 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.158 -8.843 -1.365 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.328 -10.538 -0.013 1.00 0.00 C ATOM 333 NE2 HIS A 46 0.471 -9.994 -0.943 1.00 0.00 N ATOM 0 H HIS A 46 -1.157 -5.292 -1.178 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.433 -7.474 -2.732 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.112 -6.929 0.212 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.313 -8.042 -0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.191 -8.171 -2.135 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.110 -11.467 0.493 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.365 -10.359 -1.272 1.00 0.00 H new ATOM 341 N LEU A 47 -4.309 -5.520 -0.867 1.00 0.00 N ATOM 342 CA LEU A 47 -5.577 -4.786 -0.908 1.00 0.00 C ATOM 343 C LEU A 47 -5.545 -3.538 -0.025 1.00 0.00 C ATOM 344 O LEU A 47 -4.902 -3.535 1.021 1.00 0.00 O ATOM 345 CB LEU A 47 -6.759 -5.735 -0.639 1.00 0.00 C ATOM 346 CG LEU A 47 -6.650 -6.652 0.595 1.00 0.00 C ATOM 347 CD1 LEU A 47 -7.072 -5.938 1.881 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.566 -7.867 0.402 1.00 0.00 C ATOM 0 H LEU A 47 -3.913 -5.637 0.066 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.730 -4.397 -1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.661 -5.132 -0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.896 -6.364 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.606 -6.950 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.979 -6.622 2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.430 -5.072 2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.108 -5.610 1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.493 -8.520 1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.596 -7.531 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.260 -8.415 -0.489 1.00 0.00 H new ATOM 360 N CYS A 48 -6.201 -2.460 -0.471 1.00 0.00 N ATOM 361 CA CYS A 48 -6.220 -1.182 0.232 1.00 0.00 C ATOM 362 C CYS A 48 -7.347 -1.103 1.259 1.00 0.00 C ATOM 363 O CYS A 48 -8.300 -1.878 1.227 1.00 0.00 O ATOM 364 CB CYS A 48 -6.417 -0.008 -0.730 1.00 0.00 C ATOM 365 SG CYS A 48 -5.051 0.469 -1.796 1.00 0.00 S ATOM 0 H CYS A 48 -6.737 -2.456 -1.339 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.252 -1.117 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.269 -0.242 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.694 0.863 -0.137 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.423 1.479 -1.271 1.00 0.00 H new ATOM 370 N HIS A 49 -7.230 -0.103 2.130 1.00 0.00 N ATOM 371 CA HIS A 49 -8.187 0.365 3.112 1.00 0.00 C ATOM 372 C HIS A 49 -7.996 1.877 3.155 1.00 0.00 C ATOM 373 O HIS A 49 -6.965 2.381 2.710 1.00 0.00 O ATOM 374 CB HIS A 49 -7.905 -0.209 4.494 1.00 0.00 C ATOM 375 CG HIS A 49 -8.236 -1.671 4.618 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.432 -2.086 5.201 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.552 -2.771 4.174 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.443 -3.413 5.052 1.00 0.00 C ATOM 379 NE2 HIS A 49 -8.347 -3.871 4.427 1.00 0.00 N ATOM 0 H HIS A 49 -6.374 0.451 2.163 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.199 0.061 2.843 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -6.851 -0.062 4.731 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.479 0.349 5.234 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.575 -2.777 3.713 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -10.246 -4.048 5.397 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -8.142 -4.841 4.186 1.00 0.00 H new ATOM 387 N ASN A 50 -8.972 2.602 3.700 1.00 0.00 N ATOM 388 CA ASN A 50 -8.934 4.063 3.755 1.00 0.00 C ATOM 389 C ASN A 50 -9.411 4.542 5.115 1.00 0.00 C ATOM 390 O ASN A 50 -10.222 3.875 5.766 1.00 0.00 O ATOM 391 CB ASN A 50 -9.700 4.733 2.609 1.00 0.00 C ATOM 392 CG ASN A 50 -9.340 4.188 1.228 1.00 0.00 C ATOM 393 OD1 ASN A 50 -8.528 4.742 0.494 1.00 0.00 O ATOM 394 ND2 ASN A 50 -9.988 3.096 0.847 1.00 0.00 N ATOM 0 H ASN A 50 -9.810 2.194 4.115 1.00 0.00 H new ATOM 0 HA ASN A 50 -7.896 4.367 3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.770 4.603 2.774 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.503 5.805 2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.816 2.697 -0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.658 2.655 1.477 1.00 0.00 H new ATOM 401 N TYR A 51 -8.910 5.704 5.526 1.00 0.00 N ATOM 402 CA TYR A 51 -9.077 6.266 6.860 1.00 0.00 C ATOM 403 C TYR A 51 -8.515 7.689 6.929 1.00 0.00 C ATOM 404 O TYR A 51 -8.068 8.246 5.928 1.00 0.00 O ATOM 405 CB TYR A 51 -8.355 5.368 7.889 1.00 0.00 C ATOM 406 CG TYR A 51 -6.831 5.454 7.953 1.00 0.00 C ATOM 407 CD1 TYR A 51 -6.049 5.796 6.829 1.00 0.00 C ATOM 408 CD2 TYR A 51 -6.194 5.268 9.195 1.00 0.00 C ATOM 409 CE1 TYR A 51 -4.670 6.018 6.959 1.00 0.00 C ATOM 410 CE2 TYR A 51 -4.808 5.467 9.322 1.00 0.00 C ATOM 411 CZ TYR A 51 -4.048 5.851 8.206 1.00 0.00 C ATOM 412 OH TYR A 51 -2.699 6.026 8.318 1.00 0.00 O ATOM 0 H TYR A 51 -8.355 6.302 4.914 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.142 6.308 7.089 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.747 5.607 8.878 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.625 4.333 7.680 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.517 5.888 5.860 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.774 4.970 10.056 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.087 6.317 6.100 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.328 5.324 10.279 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.426 5.875 9.247 1.00 0.00 H new ATOM 422 N VAL A 52 -8.503 8.279 8.125 1.00 0.00 N ATOM 423 CA VAL A 52 -7.883 9.562 8.354 1.00 0.00 C ATOM 424 C VAL A 52 -6.386 9.358 8.167 1.00 0.00 C ATOM 425 O VAL A 52 -5.820 8.406 8.696 1.00 0.00 O ATOM 426 CB VAL A 52 -8.266 10.032 9.755 1.00 0.00 C ATOM 427 CG1 VAL A 52 -7.466 11.261 10.172 1.00 0.00 C ATOM 428 CG2 VAL A 52 -9.754 10.375 9.710 1.00 0.00 C ATOM 0 H VAL A 52 -8.927 7.870 8.958 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.212 10.338 7.663 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.051 9.250 10.484 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -7.765 11.567 11.174 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.403 11.021 10.168 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.657 12.074 9.472 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.078 10.718 10.693 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.924 11.163 8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.323 9.489 9.429 1.00 0.00 H new ATOM 438 N GLY A 53 -5.762 10.241 7.392 1.00 0.00 N ATOM 439 CA GLY A 53 -4.395 10.058 6.940 1.00 0.00 C ATOM 440 C GLY A 53 -4.419 9.605 5.478 1.00 0.00 C ATOM 441 O GLY A 53 -3.383 9.643 4.820 1.00 0.00 O ATOM 0 H GLY A 53 -6.195 11.104 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -3.837 10.989 7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.889 9.316 7.557 1.00 0.00 H new ATOM 445 N GLY A 54 -5.586 9.191 4.958 1.00 0.00 N ATOM 446 CA GLY A 54 -5.742 8.832 3.557 1.00 0.00 C ATOM 447 C GLY A 54 -6.023 7.351 3.380 1.00 0.00 C ATOM 448 O GLY A 54 -7.153 6.897 3.561 1.00 0.00 O ATOM 0 H GLY A 54 -6.442 9.099 5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.557 9.411 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.837 9.097 3.011 1.00 0.00 H new ATOM 452 N TYR A 55 -4.989 6.592 3.017 1.00 0.00 N ATOM 453 CA TYR A 55 -5.125 5.167 2.773 1.00 0.00 C ATOM 454 C TYR A 55 -3.910 4.382 3.226 1.00 0.00 C ATOM 455 O TYR A 55 -2.833 4.946 3.422 1.00 0.00 O ATOM 456 CB TYR A 55 -5.467 4.907 1.300 1.00 0.00 C ATOM 457 CG TYR A 55 -4.285 4.718 0.373 1.00 0.00 C ATOM 458 CD1 TYR A 55 -3.798 3.421 0.118 1.00 0.00 C ATOM 459 CD2 TYR A 55 -3.752 5.816 -0.324 1.00 0.00 C ATOM 460 CE1 TYR A 55 -2.832 3.216 -0.879 1.00 0.00 C ATOM 461 CE2 TYR A 55 -2.780 5.609 -1.315 1.00 0.00 C ATOM 462 CZ TYR A 55 -2.346 4.308 -1.612 1.00 0.00 C ATOM 463 OH TYR A 55 -1.397 4.123 -2.571 1.00 0.00 O ATOM 0 H TYR A 55 -4.043 6.950 2.886 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.954 4.805 3.381 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.095 4.018 1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.063 5.742 0.932 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.168 2.583 0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.090 6.817 -0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.464 2.221 -1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.366 6.451 -1.849 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.523 3.994 -2.146 1.00 0.00 H new ATOM 473 N PHE A 56 -4.112 3.079 3.402 1.00 0.00 N ATOM 474 CA PHE A 56 -3.106 2.106 3.786 1.00 0.00 C ATOM 475 C PHE A 56 -3.577 0.777 3.207 1.00 0.00 C ATOM 476 O PHE A 56 -4.685 0.712 2.680 1.00 0.00 O ATOM 477 CB PHE A 56 -2.980 2.037 5.315 1.00 0.00 C ATOM 478 CG PHE A 56 -4.236 1.585 6.041 1.00 0.00 C ATOM 479 CD1 PHE A 56 -5.340 2.450 6.157 1.00 0.00 C ATOM 480 CD2 PHE A 56 -4.309 0.290 6.588 1.00 0.00 C ATOM 481 CE1 PHE A 56 -6.510 2.022 6.803 1.00 0.00 C ATOM 482 CE2 PHE A 56 -5.474 -0.132 7.251 1.00 0.00 C ATOM 483 CZ PHE A 56 -6.570 0.738 7.372 1.00 0.00 C ATOM 0 H PHE A 56 -5.031 2.656 3.273 1.00 0.00 H new ATOM 0 HA PHE A 56 -2.118 2.371 3.409 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.167 1.356 5.568 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.698 3.022 5.687 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.287 3.448 5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.468 -0.381 6.498 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -7.365 2.679 6.863 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -5.527 -1.127 7.668 1.00 0.00 H new ATOM 0 HZ PHE A 56 -7.457 0.421 7.901 1.00 0.00 H new ATOM 493 N CYS A 57 -2.759 -0.270 3.273 1.00 0.00 N ATOM 494 CA CYS A 57 -3.135 -1.583 2.780 1.00 0.00 C ATOM 495 C CYS A 57 -3.200 -2.604 3.900 1.00 0.00 C ATOM 496 O CYS A 57 -2.806 -2.352 5.036 1.00 0.00 O ATOM 497 CB CYS A 57 -2.169 -2.038 1.682 1.00 0.00 C ATOM 498 SG CYS A 57 -2.221 -0.987 0.224 1.00 0.00 S ATOM 0 H CYS A 57 -1.820 -0.228 3.669 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.135 -1.505 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.154 -2.049 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.410 -3.061 1.395 1.00 0.00 H new ATOM 503 N SER A 58 -3.741 -3.761 3.542 1.00 0.00 N ATOM 504 CA SER A 58 -3.756 -4.988 4.303 1.00 0.00 C ATOM 505 C SER A 58 -3.437 -6.064 3.277 1.00 0.00 C ATOM 506 O SER A 58 -3.232 -5.771 2.094 1.00 0.00 O ATOM 507 CB SER A 58 -5.070 -5.227 5.046 1.00 0.00 C ATOM 508 OG SER A 58 -5.012 -6.437 5.780 1.00 0.00 O ATOM 0 H SER A 58 -4.214 -3.866 2.644 1.00 0.00 H new ATOM 0 HA SER A 58 -3.030 -4.972 5.116 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.270 -4.395 5.721 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.895 -5.265 4.335 1.00 0.00 H new ATOM 0 HG SER A 58 -5.860 -6.575 6.251 1.00 0.00 H new ATOM 514 N CYS A 59 -3.413 -7.303 3.742 1.00 0.00 N ATOM 515 CA CYS A 59 -2.928 -8.420 2.951 1.00 0.00 C ATOM 516 C CYS A 59 -3.893 -9.588 2.897 1.00 0.00 C ATOM 517 O CYS A 59 -4.832 -9.687 3.685 1.00 0.00 O ATOM 518 CB CYS A 59 -1.613 -8.931 3.559 1.00 0.00 C ATOM 519 SG CYS A 59 -0.358 -7.693 3.931 1.00 0.00 S ATOM 0 H CYS A 59 -3.729 -7.561 4.677 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.799 -8.045 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.849 -9.464 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.180 -9.658 2.872 1.00 0.00 H new ATOM 524 N ARG A 60 -3.624 -10.488 1.951 1.00 0.00 N ATOM 525 CA ARG A 60 -4.275 -11.783 1.896 1.00 0.00 C ATOM 526 C ARG A 60 -3.783 -12.558 3.128 1.00 0.00 C ATOM 527 O ARG A 60 -2.711 -12.238 3.649 1.00 0.00 O ATOM 528 CB ARG A 60 -3.876 -12.491 0.591 1.00 0.00 C ATOM 529 CG ARG A 60 -4.321 -11.739 -0.674 1.00 0.00 C ATOM 530 CD ARG A 60 -5.816 -11.396 -0.677 1.00 0.00 C ATOM 531 NE ARG A 60 -6.639 -12.586 -0.418 1.00 0.00 N ATOM 532 CZ ARG A 60 -7.897 -12.572 0.044 1.00 0.00 C ATOM 533 NH1 ARG A 60 -8.532 -11.415 0.263 1.00 0.00 N ATOM 534 NH2 ARG A 60 -8.520 -13.731 0.285 1.00 0.00 N ATOM 0 H ARG A 60 -2.947 -10.333 1.204 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.362 -11.707 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.793 -12.613 0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.310 -13.491 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.743 -10.819 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.092 -12.346 -1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.019 -10.639 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.090 -10.965 -1.640 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.219 -13.496 -0.605 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.059 -10.531 0.078 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -9.489 -11.417 0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.038 -14.614 0.117 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -9.477 -13.732 0.637 1.00 0.00 H new ATOM 548 N PRO A 61 -4.533 -13.556 3.623 1.00 0.00 N ATOM 549 CA PRO A 61 -4.133 -14.309 4.800 1.00 0.00 C ATOM 550 C PRO A 61 -2.718 -14.875 4.678 1.00 0.00 C ATOM 551 O PRO A 61 -2.179 -15.051 3.586 1.00 0.00 O ATOM 552 CB PRO A 61 -5.191 -15.399 5.002 1.00 0.00 C ATOM 553 CG PRO A 61 -5.939 -15.453 3.667 1.00 0.00 C ATOM 554 CD PRO A 61 -5.812 -14.030 3.125 1.00 0.00 C ATOM 0 HA PRO A 61 -4.087 -13.659 5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.733 -16.359 5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.863 -15.154 5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.495 -16.181 2.988 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.982 -15.738 3.803 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.841 -14.018 2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.630 -13.400 3.473 1.00 0.00 H new ATOM 562 N GLY A 62 -2.093 -15.128 5.827 1.00 0.00 N ATOM 563 CA GLY A 62 -0.726 -15.618 5.891 1.00 0.00 C ATOM 564 C GLY A 62 0.281 -14.476 5.815 1.00 0.00 C ATOM 565 O GLY A 62 1.193 -14.388 6.635 1.00 0.00 O ATOM 0 H GLY A 62 -2.527 -14.997 6.741 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.580 -16.172 6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.550 -16.315 5.072 1.00 0.00 H new ATOM 569 N TYR A 63 0.118 -13.606 4.824 1.00 0.00 N ATOM 570 CA TYR A 63 1.010 -12.475 4.631 1.00 0.00 C ATOM 571 C TYR A 63 0.828 -11.425 5.732 1.00 0.00 C ATOM 572 O TYR A 63 -0.269 -11.224 6.252 1.00 0.00 O ATOM 573 CB TYR A 63 0.884 -11.853 3.232 1.00 0.00 C ATOM 574 CG TYR A 63 1.588 -12.613 2.120 1.00 0.00 C ATOM 575 CD1 TYR A 63 1.227 -13.939 1.815 1.00 0.00 C ATOM 576 CD2 TYR A 63 2.533 -11.949 1.312 1.00 0.00 C ATOM 577 CE1 TYR A 63 1.856 -14.614 0.755 1.00 0.00 C ATOM 578 CE2 TYR A 63 3.158 -12.623 0.249 1.00 0.00 C ATOM 579 CZ TYR A 63 2.826 -13.960 -0.022 1.00 0.00 C ATOM 580 OH TYR A 63 3.431 -14.625 -1.046 1.00 0.00 O ATOM 0 H TYR A 63 -0.633 -13.667 4.137 1.00 0.00 H new ATOM 0 HA TYR A 63 2.026 -12.864 4.705 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.174 -11.772 2.982 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.282 -10.839 3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 63 0.466 -14.438 2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.778 -10.916 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 63 1.593 -15.639 0.537 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.892 -12.114 -0.358 1.00 0.00 H new ATOM 0 HH TYR A 63 4.076 -14.032 -1.485 1.00 0.00 H new ATOM 590 N GLU A 64 1.932 -10.756 6.068 1.00 0.00 N ATOM 591 CA GLU A 64 2.060 -9.711 7.061 1.00 0.00 C ATOM 592 C GLU A 64 2.291 -8.387 6.332 1.00 0.00 C ATOM 593 O GLU A 64 3.117 -8.303 5.417 1.00 0.00 O ATOM 594 CB GLU A 64 3.238 -10.060 7.977 1.00 0.00 C ATOM 595 CG GLU A 64 3.452 -9.032 9.097 1.00 0.00 C ATOM 596 CD GLU A 64 4.593 -9.429 10.033 1.00 0.00 C ATOM 597 OE1 GLU A 64 4.668 -10.632 10.367 1.00 0.00 O ATOM 598 OE2 GLU A 64 5.339 -8.511 10.440 1.00 0.00 O ATOM 0 H GLU A 64 2.823 -10.953 5.613 1.00 0.00 H new ATOM 0 HA GLU A 64 1.162 -9.620 7.672 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.068 -11.041 8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.147 -10.133 7.379 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.667 -8.058 8.658 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.532 -8.927 9.672 1.00 0.00 H new ATOM 605 N LEU A 65 1.548 -7.361 6.748 1.00 0.00 N ATOM 606 CA LEU A 65 1.608 -6.011 6.213 1.00 0.00 C ATOM 607 C LEU A 65 2.806 -5.314 6.864 1.00 0.00 C ATOM 608 O LEU A 65 2.914 -5.306 8.089 1.00 0.00 O ATOM 609 CB LEU A 65 0.263 -5.340 6.541 1.00 0.00 C ATOM 610 CG LEU A 65 -0.064 -4.017 5.836 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.855 -2.872 6.244 1.00 0.00 C ATOM 612 CD2 LEU A 65 -0.081 -4.124 4.308 1.00 0.00 C ATOM 0 H LEU A 65 0.862 -7.457 7.497 1.00 0.00 H new ATOM 0 HA LEU A 65 1.751 -5.971 5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -0.531 -6.049 6.308 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.229 -5.165 7.616 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.075 -3.790 6.175 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.568 -1.967 5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.769 -2.701 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 65 1.886 -3.128 5.999 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.319 -3.151 3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.898 -4.447 3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.834 -4.850 4.002 1.00 0.00 H new ATOM 624 N GLN A 66 3.717 -4.762 6.061 1.00 0.00 N ATOM 625 CA GLN A 66 4.952 -4.166 6.555 1.00 0.00 C ATOM 626 C GLN A 66 4.803 -2.684 6.909 1.00 0.00 C ATOM 627 O GLN A 66 3.842 -2.022 6.522 1.00 0.00 O ATOM 628 CB GLN A 66 6.038 -4.329 5.485 1.00 0.00 C ATOM 629 CG GLN A 66 6.186 -5.774 4.995 1.00 0.00 C ATOM 630 CD GLN A 66 6.566 -6.740 6.114 1.00 0.00 C ATOM 631 OE1 GLN A 66 7.585 -6.544 6.767 1.00 0.00 O ATOM 632 NE2 GLN A 66 5.769 -7.783 6.327 1.00 0.00 N ATOM 0 H GLN A 66 3.616 -4.717 5.047 1.00 0.00 H new ATOM 0 HA GLN A 66 5.222 -4.683 7.476 1.00 0.00 H new ATOM 0 HB2 GLN A 66 5.803 -3.686 4.637 1.00 0.00 H new ATOM 0 HB3 GLN A 66 6.992 -3.989 5.889 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.248 -6.098 4.544 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.945 -5.812 4.214 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.930 -7.908 5.760 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.996 -8.458 7.057 1.00 0.00 H new ATOM 641 N GLU A 67 5.832 -2.125 7.554 1.00 0.00 N ATOM 642 CA GLU A 67 5.892 -0.715 7.936 1.00 0.00 C ATOM 643 C GLU A 67 5.762 0.237 6.736 1.00 0.00 C ATOM 644 O GLU A 67 5.532 1.430 6.915 1.00 0.00 O ATOM 645 CB GLU A 67 7.196 -0.433 8.700 1.00 0.00 C ATOM 646 CG GLU A 67 7.411 -1.347 9.917 1.00 0.00 C ATOM 647 CD GLU A 67 6.239 -1.296 10.892 1.00 0.00 C ATOM 648 OE1 GLU A 67 6.134 -0.271 11.600 1.00 0.00 O ATOM 649 OE2 GLU A 67 5.466 -2.279 10.903 1.00 0.00 O ATOM 0 H GLU A 67 6.661 -2.652 7.829 1.00 0.00 H new ATOM 0 HA GLU A 67 5.035 -0.523 8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.038 -0.548 8.018 1.00 0.00 H new ATOM 0 HB3 GLU A 67 7.194 0.605 9.033 1.00 0.00 H new ATOM 0 HG2 GLU A 67 7.554 -2.373 9.578 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.324 -1.052 10.434 1.00 0.00 H new ATOM 656 N ASP A 68 5.899 -0.285 5.514 1.00 0.00 N ATOM 657 CA ASP A 68 5.741 0.466 4.278 1.00 0.00 C ATOM 658 C ASP A 68 4.278 0.866 4.083 1.00 0.00 C ATOM 659 O ASP A 68 3.982 1.655 3.190 1.00 0.00 O ATOM 660 CB ASP A 68 6.151 -0.394 3.075 1.00 0.00 C ATOM 661 CG ASP A 68 7.619 -0.802 3.025 1.00 0.00 C ATOM 662 OD1 ASP A 68 8.400 -0.314 3.870 1.00 0.00 O ATOM 663 OD2 ASP A 68 7.928 -1.612 2.123 1.00 0.00 O ATOM 0 H ASP A 68 6.129 -1.267 5.359 1.00 0.00 H new ATOM 0 HA ASP A 68 6.372 1.352 4.345 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.541 -1.298 3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.913 0.153 2.163 1.00 0.00 H new ATOM 668 N ARG A 69 3.348 0.255 4.830 1.00 0.00 N ATOM 669 CA ARG A 69 1.906 0.494 4.794 1.00 0.00 C ATOM 670 C ARG A 69 1.247 -0.123 3.564 1.00 0.00 C ATOM 671 O ARG A 69 0.083 -0.519 3.638 1.00 0.00 O ATOM 672 CB ARG A 69 1.504 1.979 4.896 1.00 0.00 C ATOM 673 CG ARG A 69 2.292 2.729 5.964 1.00 0.00 C ATOM 674 CD ARG A 69 2.032 4.241 5.977 1.00 0.00 C ATOM 675 NE ARG A 69 0.643 4.585 6.319 1.00 0.00 N ATOM 676 CZ ARG A 69 -0.334 4.845 5.438 1.00 0.00 C ATOM 677 NH1 ARG A 69 -0.167 4.637 4.131 1.00 0.00 N ATOM 678 NH2 ARG A 69 -1.510 5.319 5.853 1.00 0.00 N ATOM 0 H ARG A 69 3.601 -0.459 5.513 1.00 0.00 H new ATOM 0 HA ARG A 69 1.538 -0.002 5.692 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.659 2.460 3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.439 2.049 5.120 1.00 0.00 H new ATOM 0 HG2 ARG A 69 2.042 2.318 6.942 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.356 2.554 5.807 1.00 0.00 H new ATOM 0 HD2 ARG A 69 2.704 4.713 6.694 1.00 0.00 H new ATOM 0 HD3 ARG A 69 2.271 4.653 4.997 1.00 0.00 H new ATOM 0 HE ARG A 69 0.403 4.629 7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.719 4.272 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.926 4.843 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.671 5.486 6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.248 5.514 5.177 1.00 0.00 H new ATOM 692 N HIS A 70 1.981 -0.178 2.446 1.00 0.00 N ATOM 693 CA HIS A 70 1.489 -0.647 1.168 1.00 0.00 C ATOM 694 C HIS A 70 1.988 -2.057 0.824 1.00 0.00 C ATOM 695 O HIS A 70 1.334 -2.785 0.074 1.00 0.00 O ATOM 696 CB HIS A 70 1.912 0.337 0.072 1.00 0.00 C ATOM 697 CG HIS A 70 1.222 1.678 0.113 1.00 0.00 C ATOM 698 ND1 HIS A 70 0.451 2.108 1.197 1.00 0.00 N ATOM 699 CD2 HIS A 70 1.197 2.646 -0.852 1.00 0.00 C ATOM 700 CE1 HIS A 70 0.004 3.315 0.844 1.00 0.00 C ATOM 701 NE2 HIS A 70 0.433 3.688 -0.372 1.00 0.00 N ATOM 0 H HIS A 70 2.958 0.113 2.416 1.00 0.00 H new ATOM 0 HA HIS A 70 0.402 -0.702 1.233 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.988 0.497 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 70 1.723 -0.122 -0.899 1.00 0.00 H new ATOM 0 HD1 HIS A 70 0.270 1.608 2.068 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.686 2.602 -1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.633 3.925 1.468 1.00 0.00 H new ATOM 709 N SER A 71 3.173 -2.415 1.334 1.00 0.00 N ATOM 710 CA SER A 71 3.863 -3.666 1.047 1.00 0.00 C ATOM 711 C SER A 71 3.470 -4.798 1.996 1.00 0.00 C ATOM 712 O SER A 71 3.447 -4.608 3.214 1.00 0.00 O ATOM 713 CB SER A 71 5.377 -3.444 1.150 1.00 0.00 C ATOM 714 OG SER A 71 5.744 -2.218 0.547 1.00 0.00 O ATOM 0 H SER A 71 3.690 -1.817 1.979 1.00 0.00 H new ATOM 0 HA SER A 71 3.571 -3.965 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 71 5.679 -3.445 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 71 5.904 -4.266 0.665 1.00 0.00 H new ATOM 0 HG SER A 71 6.592 -1.908 0.927 1.00 0.00 H new ATOM 720 N CYS A 72 3.231 -5.988 1.439 1.00 0.00 N ATOM 721 CA CYS A 72 2.971 -7.213 2.191 1.00 0.00 C ATOM 722 C CYS A 72 4.146 -8.164 1.987 1.00 0.00 C ATOM 723 O CYS A 72 4.861 -8.064 0.990 1.00 0.00 O ATOM 724 CB CYS A 72 1.675 -7.886 1.726 1.00 0.00 C ATOM 725 SG CYS A 72 0.180 -6.945 2.075 1.00 0.00 S ATOM 0 H CYS A 72 3.213 -6.127 0.429 1.00 0.00 H new ATOM 0 HA CYS A 72 2.857 -6.965 3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.736 -8.062 0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.595 -8.862 2.205 1.00 0.00 H new ATOM 730 N GLN A 73 4.373 -9.073 2.931 1.00 0.00 N ATOM 731 CA GLN A 73 5.385 -10.118 2.793 1.00 0.00 C ATOM 732 C GLN A 73 4.861 -11.373 3.463 1.00 0.00 C ATOM 733 O GLN A 73 3.944 -11.305 4.275 1.00 0.00 O ATOM 734 CB GLN A 73 6.686 -9.756 3.508 1.00 0.00 C ATOM 735 CG GLN A 73 7.404 -8.522 2.969 1.00 0.00 C ATOM 736 CD GLN A 73 8.634 -8.140 3.795 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.289 -7.153 3.474 1.00 0.00 O ATOM 738 NE2 GLN A 73 8.972 -8.870 4.855 1.00 0.00 N ATOM 0 H GLN A 73 3.861 -9.107 3.813 1.00 0.00 H new ATOM 0 HA GLN A 73 5.583 -10.250 1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.469 -9.597 4.564 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.364 -10.607 3.446 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.708 -8.706 1.938 1.00 0.00 H new ATOM 0 HG3 GLN A 73 6.709 -7.682 2.952 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.418 -9.688 5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 73 9.786 -8.612 5.414 1.00 0.00 H new ATOM 747 N ALA A 74 5.464 -12.519 3.167 1.00 0.00 N ATOM 748 CA ALA A 74 5.144 -13.762 3.851 1.00 0.00 C ATOM 749 C ALA A 74 6.008 -13.776 5.111 1.00 0.00 C ATOM 750 O ALA A 74 6.926 -14.583 5.234 1.00 0.00 O ATOM 751 CB ALA A 74 5.396 -14.940 2.921 1.00 0.00 C ATOM 0 H ALA A 74 6.184 -12.610 2.450 1.00 0.00 H new ATOM 0 HA ALA A 74 4.094 -13.841 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.155 -15.869 3.437 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.769 -14.844 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.445 -14.951 2.624 1.00 0.00 H new ATOM 757 N GLU A 75 5.666 -12.832 5.991 1.00 0.00 N ATOM 758 CA GLU A 75 6.308 -12.382 7.223 1.00 0.00 C ATOM 759 C GLU A 75 7.015 -11.065 6.891 1.00 0.00 C ATOM 760 O GLU A 75 6.630 -10.039 7.492 1.00 0.00 O ATOM 761 CB GLU A 75 7.265 -13.397 7.864 1.00 0.00 C ATOM 762 CG GLU A 75 6.524 -14.638 8.385 1.00 0.00 C ATOM 763 CD GLU A 75 7.485 -15.647 9.007 1.00 0.00 C ATOM 764 OE1 GLU A 75 8.162 -15.260 9.984 1.00 0.00 O ATOM 765 OE2 GLU A 75 7.519 -16.792 8.506 1.00 0.00 O ATOM 766 OXT GLU A 75 7.878 -11.077 5.985 1.00 0.00 O ATOM 0 H GLU A 75 4.815 -12.294 5.830 1.00 0.00 H new ATOM 0 HA GLU A 75 5.541 -12.252 7.987 1.00 0.00 H new ATOM 0 HB2 GLU A 75 8.013 -13.702 7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.799 -12.922 8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 75 5.783 -14.336 9.126 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.981 -15.109 7.565 1.00 0.00 H new