USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 284 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 21 CYS SG : rot 149:sc= 0.915 USER MOD Set 1.2: A 24 HIS : no HE2:sc= 0.115 K(o=-2.3,f=-4.4) USER MOD Set 1.3: A 33 CYS SG : rot -128:sc= -0.273 USER MOD Set 1.4: A 35 SER OG : rot -55:sc=-0.00618 USER MOD Set 1.5: A 41 CYS SG : rot -38:sc= 0.149 USER MOD Set 1.6: A 44 CYS SG : rot -150:sc= -0.252 USER MOD Set 1.7: A 50 HIS : no HD1:sc= -0.326 K(o=-2.3,f=-3.4) USER MOD Set 1.8: A 53 HIS : no HE2:sc= -2.63 K(o=-2.3,f=-5.2!) USER MOD Single : A 20 THR OG1 : rot -38:sc= -0.31 USER MOD Single : A 26 ASN : amide:sc= -0.0245 X(o=-0.024,f=-0.024) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc=-0.00144 (180deg=-0.0136) USER MOD Single : A 30 ASN : amide:sc= 0.196 K(o=0.2,f=-6.3!) USER MOD Single : A 31 MET CE :methyl -169:sc= -1.45 (180deg=-1.51) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.34) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 0.527 (180deg=0.336) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -8.688 -9.270 -11.101 1.00 0.00 N ATOM 254 CA THR A 20 -8.878 -7.839 -10.903 1.00 0.00 C ATOM 255 C THR A 20 -7.937 -7.302 -9.831 1.00 0.00 C ATOM 256 O THR A 20 -7.165 -8.054 -9.235 1.00 0.00 O ATOM 257 CB THR A 20 -10.330 -7.514 -10.505 1.00 0.00 C ATOM 258 OG1 THR A 20 -10.720 -8.312 -9.381 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.279 -7.767 -11.666 1.00 0.00 C ATOM 0 HA THR A 20 -8.653 -7.357 -11.854 1.00 0.00 H new ATOM 0 HB THR A 20 -10.382 -6.459 -10.237 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.337 -9.210 -9.469 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.298 -7.530 -11.361 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.997 -7.137 -12.510 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.222 -8.815 -11.960 1.00 0.00 H new ATOM 267 N CYS A 21 -8.006 -5.997 -9.589 1.00 0.00 N ATOM 268 CA CYS A 21 -7.160 -5.359 -8.587 1.00 0.00 C ATOM 269 C CYS A 21 -7.655 -5.673 -7.178 1.00 0.00 C ATOM 270 O CYS A 21 -8.855 -5.822 -6.948 1.00 0.00 O ATOM 271 CB CYS A 21 -7.130 -3.845 -8.804 1.00 0.00 C ATOM 272 SG CYS A 21 -6.538 -2.899 -7.364 1.00 0.00 S ATOM 0 H CYS A 21 -8.639 -5.361 -10.073 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.150 -5.754 -8.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.490 -3.624 -9.658 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.133 -3.506 -9.061 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.938 -1.820 -7.771 1.00 0.00 H new ATOM 277 N LEU A 22 -6.721 -5.771 -6.238 1.00 0.00 N ATOM 278 CA LEU A 22 -7.061 -6.066 -4.850 1.00 0.00 C ATOM 279 C LEU A 22 -8.122 -5.100 -4.332 1.00 0.00 C ATOM 280 O LEU A 22 -9.268 -5.487 -4.100 1.00 0.00 O ATOM 281 CB LEU A 22 -5.812 -5.988 -3.971 1.00 0.00 C ATOM 282 CG LEU A 22 -4.733 -7.037 -4.244 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.360 -6.501 -3.868 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.032 -8.321 -3.484 1.00 0.00 C ATOM 0 H LEU A 22 -5.723 -5.651 -6.411 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.465 -7.077 -4.808 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.368 -5.000 -4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.119 -6.075 -2.929 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.734 -7.261 -5.311 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.605 -7.261 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.144 -5.610 -4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.346 -6.247 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.254 -9.056 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.060 -8.113 -2.414 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.997 -8.716 -3.802 1.00 0.00 H new ATOM 296 N ASP A 23 -7.733 -3.842 -4.155 1.00 0.00 N ATOM 297 CA ASP A 23 -8.652 -2.820 -3.668 1.00 0.00 C ATOM 298 C ASP A 23 -9.884 -2.726 -4.562 1.00 0.00 C ATOM 299 O ASP A 23 -11.017 -2.718 -4.078 1.00 0.00 O ATOM 300 CB ASP A 23 -7.950 -1.463 -3.602 1.00 0.00 C ATOM 301 CG ASP A 23 -6.584 -1.549 -2.949 1.00 0.00 C ATOM 302 OD1 ASP A 23 -6.423 -2.360 -2.013 1.00 0.00 O ATOM 303 OD2 ASP A 23 -5.675 -0.806 -3.375 1.00 0.00 O ATOM 0 H ASP A 23 -6.788 -3.506 -4.341 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.974 -3.104 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.843 -1.063 -4.610 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.572 -0.762 -3.045 1.00 0.00 H new ATOM 308 N HIS A 24 -9.656 -2.652 -5.870 1.00 0.00 N ATOM 309 CA HIS A 24 -10.749 -2.558 -6.832 1.00 0.00 C ATOM 310 C HIS A 24 -10.910 -3.866 -7.600 1.00 0.00 C ATOM 311 O HIS A 24 -10.176 -4.132 -8.551 1.00 0.00 O ATOM 312 CB HIS A 24 -10.499 -1.408 -7.807 1.00 0.00 C ATOM 313 CG HIS A 24 -9.881 -0.203 -7.167 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.519 0.012 -7.125 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.447 0.856 -6.543 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.274 1.150 -6.500 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.427 1.683 -6.138 1.00 0.00 N ATOM 0 H HIS A 24 -8.725 -2.655 -6.288 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.670 -2.365 -6.282 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.848 -1.757 -8.609 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.445 -1.120 -8.267 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.812 -0.610 -7.515 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.504 1.021 -6.392 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.297 1.572 -6.316 1.00 0.00 H new ATOM 325 N GLU A 25 -11.875 -4.679 -7.180 1.00 0.00 N ATOM 326 CA GLU A 25 -12.131 -5.959 -7.828 1.00 0.00 C ATOM 327 C GLU A 25 -12.990 -5.776 -9.076 1.00 0.00 C ATOM 328 O GLU A 25 -13.831 -6.616 -9.392 1.00 0.00 O ATOM 329 CB GLU A 25 -12.821 -6.919 -6.857 1.00 0.00 C ATOM 330 CG GLU A 25 -14.282 -6.584 -6.606 1.00 0.00 C ATOM 331 CD GLU A 25 -14.744 -6.992 -5.220 1.00 0.00 C ATOM 332 OE1 GLU A 25 -13.926 -6.926 -4.279 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.923 -7.378 -5.077 1.00 0.00 O ATOM 0 H GLU A 25 -12.492 -4.473 -6.394 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.172 -6.383 -8.127 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -12.752 -7.933 -7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.286 -6.909 -5.907 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.432 -5.512 -6.734 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -14.899 -7.084 -7.353 1.00 0.00 H new ATOM 340 N ASN A 26 -12.771 -4.670 -9.781 1.00 0.00 N ATOM 341 CA ASN A 26 -13.525 -4.375 -10.993 1.00 0.00 C ATOM 342 C ASN A 26 -12.597 -3.907 -12.111 1.00 0.00 C ATOM 343 O ASN A 26 -12.746 -4.310 -13.263 1.00 0.00 O ATOM 344 CB ASN A 26 -14.583 -3.306 -10.713 1.00 0.00 C ATOM 345 CG ASN A 26 -15.562 -3.730 -9.635 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.518 -3.232 -8.510 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.452 -4.654 -9.976 1.00 0.00 N ATOM 0 H ASN A 26 -12.078 -3.964 -9.533 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.020 -5.291 -11.315 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.091 -2.382 -10.410 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.129 -3.090 -11.631 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.137 -4.979 -9.293 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.451 -5.039 -10.921 1.00 0.00 H new ATOM 354 N GLU A 27 -11.639 -3.055 -11.759 1.00 0.00 N ATOM 355 CA GLU A 27 -10.688 -2.532 -12.733 1.00 0.00 C ATOM 356 C GLU A 27 -9.573 -3.540 -12.999 1.00 0.00 C ATOM 357 O GLU A 27 -8.779 -3.855 -12.112 1.00 0.00 O ATOM 358 CB GLU A 27 -10.090 -1.213 -12.238 1.00 0.00 C ATOM 359 CG GLU A 27 -11.021 -0.024 -12.401 1.00 0.00 C ATOM 360 CD GLU A 27 -11.184 0.395 -13.849 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.156 0.591 -14.530 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.341 0.527 -14.301 1.00 0.00 O ATOM 0 H GLU A 27 -11.501 -2.713 -10.808 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.223 -2.353 -13.665 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.826 -1.316 -11.185 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.165 -1.017 -12.781 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.998 -0.273 -11.986 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.635 0.817 -11.825 1.00 0.00 H new ATOM 369 N LYS A 28 -9.521 -4.044 -14.227 1.00 0.00 N ATOM 370 CA LYS A 28 -8.505 -5.016 -14.614 1.00 0.00 C ATOM 371 C LYS A 28 -7.109 -4.406 -14.530 1.00 0.00 C ATOM 372 O LYS A 28 -6.731 -3.580 -15.360 1.00 0.00 O ATOM 373 CB LYS A 28 -8.767 -5.522 -16.034 1.00 0.00 C ATOM 374 CG LYS A 28 -9.989 -6.417 -16.144 1.00 0.00 C ATOM 375 CD LYS A 28 -9.631 -7.879 -15.932 1.00 0.00 C ATOM 376 CE LYS A 28 -10.829 -8.786 -16.168 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.874 -8.610 -15.122 1.00 0.00 N ATOM 0 H LYS A 28 -10.171 -3.795 -14.972 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.559 -5.855 -13.921 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.892 -4.667 -16.698 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.892 -6.071 -16.382 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.731 -6.113 -15.406 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.445 -6.292 -17.126 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.823 -8.159 -16.608 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.261 -8.020 -14.917 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.257 -8.574 -17.148 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.500 -9.825 -16.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.993 -9.500 -14.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.585 -7.856 -14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.775 -8.351 -15.572 1.00 0.00 H new ATOM 391 N VAL A 29 -6.347 -4.820 -13.523 1.00 0.00 N ATOM 392 CA VAL A 29 -4.992 -4.317 -13.332 1.00 0.00 C ATOM 393 C VAL A 29 -4.259 -4.193 -14.663 1.00 0.00 C ATOM 394 O VAL A 29 -4.100 -5.174 -15.389 1.00 0.00 O ATOM 395 CB VAL A 29 -4.180 -5.231 -12.395 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.600 -5.020 -10.948 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.343 -6.688 -12.800 1.00 0.00 C ATOM 0 H VAL A 29 -6.645 -5.503 -12.826 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.082 -3.331 -12.877 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.126 -4.969 -12.484 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.016 -5.674 -10.301 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.426 -3.981 -10.667 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.659 -5.253 -10.839 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.763 -7.320 -12.127 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.395 -6.966 -12.742 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.988 -6.824 -13.822 1.00 0.00 H new ATOM 407 N ASN A 30 -3.814 -2.981 -14.978 1.00 0.00 N ATOM 408 CA ASN A 30 -3.098 -2.729 -16.222 1.00 0.00 C ATOM 409 C ASN A 30 -1.746 -2.075 -15.950 1.00 0.00 C ATOM 410 O ASN A 30 -1.120 -1.521 -16.853 1.00 0.00 O ATOM 411 CB ASN A 30 -3.932 -1.836 -17.143 1.00 0.00 C ATOM 412 CG ASN A 30 -4.292 -0.513 -16.495 1.00 0.00 C ATOM 413 OD1 ASN A 30 -4.212 -0.364 -15.276 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.692 0.456 -17.311 1.00 0.00 N ATOM 0 H ASN A 30 -3.937 -2.158 -14.388 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.926 -3.687 -16.713 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.377 -1.648 -18.062 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.845 -2.360 -17.424 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.948 1.368 -16.933 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.743 0.288 -18.316 1.00 0.00 H new ATOM 421 N MET A 31 -1.304 -2.144 -14.699 1.00 0.00 N ATOM 422 CA MET A 31 -0.026 -1.561 -14.307 1.00 0.00 C ATOM 423 C MET A 31 0.673 -2.431 -13.267 1.00 0.00 C ATOM 424 O MET A 31 0.106 -3.408 -12.779 1.00 0.00 O ATOM 425 CB MET A 31 -0.233 -0.150 -13.753 1.00 0.00 C ATOM 426 CG MET A 31 -0.113 0.940 -14.805 1.00 0.00 C ATOM 427 SD MET A 31 -0.457 2.583 -14.146 1.00 0.00 S ATOM 428 CE MET A 31 -2.238 2.652 -14.321 1.00 0.00 C ATOM 0 H MET A 31 -1.812 -2.598 -13.939 1.00 0.00 H new ATOM 0 HA MET A 31 0.607 -1.506 -15.193 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.219 -0.091 -13.291 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.499 0.034 -12.966 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.893 0.925 -15.225 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.803 0.729 -15.622 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.582 3.671 -14.142 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.517 2.347 -15.330 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.701 1.980 -13.598 1.00 0.00 H new ATOM 438 N TYR A 32 1.907 -2.069 -12.933 1.00 0.00 N ATOM 439 CA TYR A 32 2.684 -2.818 -11.952 1.00 0.00 C ATOM 440 C TYR A 32 3.404 -1.876 -10.992 1.00 0.00 C ATOM 441 O TYR A 32 4.334 -1.168 -11.379 1.00 0.00 O ATOM 442 CB TYR A 32 3.699 -3.720 -12.657 1.00 0.00 C ATOM 443 CG TYR A 32 4.905 -4.053 -11.807 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.768 -4.760 -10.619 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.181 -3.659 -12.192 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.867 -5.066 -9.840 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.285 -3.961 -11.420 1.00 0.00 C ATOM 448 CZ TYR A 32 7.123 -4.665 -10.245 1.00 0.00 C ATOM 449 OH TYR A 32 8.221 -4.967 -9.471 1.00 0.00 O ATOM 0 H TYR A 32 2.391 -1.262 -13.327 1.00 0.00 H new ATOM 0 HA TYR A 32 1.996 -3.437 -11.376 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.206 -4.646 -12.952 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.033 -3.231 -13.572 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.786 -5.076 -10.299 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.311 -3.107 -13.111 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.743 -5.616 -8.919 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.270 -3.648 -11.734 1.00 0.00 H new ATOM 0 HH TYR A 32 9.029 -4.614 -9.898 1.00 0.00 H new ATOM 459 N CYS A 33 2.966 -1.873 -9.737 1.00 0.00 N ATOM 460 CA CYS A 33 3.567 -1.019 -8.720 1.00 0.00 C ATOM 461 C CYS A 33 4.915 -1.575 -8.270 1.00 0.00 C ATOM 462 O CYS A 33 4.988 -2.647 -7.669 1.00 0.00 O ATOM 463 CB CYS A 33 2.631 -0.888 -7.517 1.00 0.00 C ATOM 464 SG CYS A 33 2.776 0.697 -6.631 1.00 0.00 S ATOM 0 H CYS A 33 2.197 -2.453 -9.400 1.00 0.00 H new ATOM 0 HA CYS A 33 3.727 -0.033 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.602 -1.010 -7.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.836 -1.701 -6.821 1.00 0.00 H new ATOM 0 HG CYS A 33 2.947 0.471 -5.362 1.00 0.00 H new ATOM 469 N VAL A 34 5.981 -0.838 -8.567 1.00 0.00 N ATOM 470 CA VAL A 34 7.327 -1.255 -8.192 1.00 0.00 C ATOM 471 C VAL A 34 7.603 -0.967 -6.721 1.00 0.00 C ATOM 472 O VAL A 34 8.148 -1.807 -6.005 1.00 0.00 O ATOM 473 CB VAL A 34 8.393 -0.548 -9.051 1.00 0.00 C ATOM 474 CG1 VAL A 34 9.786 -1.029 -8.675 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.122 -0.776 -10.530 1.00 0.00 C ATOM 0 H VAL A 34 5.938 0.051 -9.066 1.00 0.00 H new ATOM 0 HA VAL A 34 7.385 -2.330 -8.365 1.00 0.00 H new ATOM 0 HB VAL A 34 8.340 0.523 -8.857 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.526 -0.519 -9.292 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.976 -0.809 -7.624 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.856 -2.104 -8.839 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.884 -0.270 -11.122 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.147 -1.845 -10.744 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.140 -0.377 -10.786 1.00 0.00 H new ATOM 485 N SER A 35 7.221 0.226 -6.275 1.00 0.00 N ATOM 486 CA SER A 35 7.429 0.626 -4.889 1.00 0.00 C ATOM 487 C SER A 35 6.945 -0.458 -3.931 1.00 0.00 C ATOM 488 O SER A 35 7.591 -0.746 -2.924 1.00 0.00 O ATOM 489 CB SER A 35 6.701 1.940 -4.600 1.00 0.00 C ATOM 490 OG SER A 35 5.296 1.757 -4.612 1.00 0.00 O ATOM 0 H SER A 35 6.766 0.932 -6.854 1.00 0.00 H new ATOM 0 HA SER A 35 8.499 0.770 -4.736 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.012 2.326 -3.629 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.980 2.686 -5.344 1.00 0.00 H new ATOM 0 HG SER A 35 5.025 1.360 -5.466 1.00 0.00 H new ATOM 496 N ASP A 36 5.803 -1.055 -4.253 1.00 0.00 N ATOM 497 CA ASP A 36 5.230 -2.109 -3.423 1.00 0.00 C ATOM 498 C ASP A 36 5.295 -3.457 -4.134 1.00 0.00 C ATOM 499 O ASP A 36 4.584 -4.395 -3.774 1.00 0.00 O ATOM 500 CB ASP A 36 3.781 -1.775 -3.066 1.00 0.00 C ATOM 501 CG ASP A 36 3.629 -0.374 -2.509 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.900 -0.182 -1.305 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.239 0.531 -3.276 1.00 0.00 O ATOM 0 H ASP A 36 5.255 -0.827 -5.083 1.00 0.00 H new ATOM 0 HA ASP A 36 5.816 -2.174 -2.506 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.158 -1.879 -3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.415 -2.495 -2.334 1.00 0.00 H new ATOM 508 N ASP A 37 6.151 -3.545 -5.146 1.00 0.00 N ATOM 509 CA ASP A 37 6.309 -4.778 -5.909 1.00 0.00 C ATOM 510 C ASP A 37 4.980 -5.517 -6.029 1.00 0.00 C ATOM 511 O ASP A 37 4.923 -6.738 -5.888 1.00 0.00 O ATOM 512 CB ASP A 37 7.351 -5.682 -5.248 1.00 0.00 C ATOM 513 CG ASP A 37 8.754 -5.115 -5.346 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.010 -4.054 -4.738 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.596 -5.733 -6.029 1.00 0.00 O ATOM 0 H ASP A 37 6.746 -2.777 -5.457 1.00 0.00 H new ATOM 0 HA ASP A 37 6.650 -4.515 -6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.092 -5.824 -4.199 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.326 -6.665 -5.718 1.00 0.00 H new ATOM 520 N GLN A 38 3.913 -4.767 -6.288 1.00 0.00 N ATOM 521 CA GLN A 38 2.584 -5.351 -6.425 1.00 0.00 C ATOM 522 C GLN A 38 1.856 -4.771 -7.633 1.00 0.00 C ATOM 523 O GLN A 38 2.112 -3.637 -8.039 1.00 0.00 O ATOM 524 CB GLN A 38 1.765 -5.110 -5.156 1.00 0.00 C ATOM 525 CG GLN A 38 0.546 -6.010 -5.038 1.00 0.00 C ATOM 526 CD GLN A 38 0.885 -7.477 -5.212 1.00 0.00 C ATOM 527 OE1 GLN A 38 1.876 -7.966 -4.669 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.062 -8.189 -5.973 1.00 0.00 N ATOM 0 H GLN A 38 3.943 -3.754 -6.407 1.00 0.00 H new ATOM 0 HA GLN A 38 2.700 -6.424 -6.575 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.404 -5.263 -4.287 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.441 -4.069 -5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.082 -5.861 -4.063 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.189 -5.719 -5.788 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.748 -7.743 -6.404 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.240 -9.182 -6.126 1.00 0.00 H new ATOM 537 N LEU A 39 0.949 -5.556 -8.203 1.00 0.00 N ATOM 538 CA LEU A 39 0.183 -5.121 -9.366 1.00 0.00 C ATOM 539 C LEU A 39 -0.986 -4.235 -8.948 1.00 0.00 C ATOM 540 O LEU A 39 -1.566 -4.420 -7.877 1.00 0.00 O ATOM 541 CB LEU A 39 -0.333 -6.332 -10.144 1.00 0.00 C ATOM 542 CG LEU A 39 0.730 -7.306 -10.654 1.00 0.00 C ATOM 543 CD1 LEU A 39 0.149 -8.703 -10.800 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.303 -6.823 -11.979 1.00 0.00 C ATOM 0 H LEU A 39 0.726 -6.497 -7.879 1.00 0.00 H new ATOM 0 HA LEU A 39 0.844 -4.539 -10.008 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.024 -6.882 -9.505 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.907 -5.972 -10.998 1.00 0.00 H new ATOM 0 HG LEU A 39 1.538 -7.347 -9.924 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.920 -9.382 -11.164 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.212 -9.050 -9.832 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.678 -8.681 -11.509 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.058 -7.528 -12.327 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.504 -6.753 -12.717 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.758 -5.842 -11.843 1.00 0.00 H new ATOM 556 N ILE A 40 -1.328 -3.274 -9.799 1.00 0.00 N ATOM 557 CA ILE A 40 -2.430 -2.362 -9.519 1.00 0.00 C ATOM 558 C ILE A 40 -3.185 -2.005 -10.794 1.00 0.00 C ATOM 559 O ILE A 40 -2.852 -2.480 -11.880 1.00 0.00 O ATOM 560 CB ILE A 40 -1.932 -1.067 -8.851 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.942 -0.343 -9.765 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.291 -1.377 -7.506 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.964 1.162 -9.609 1.00 0.00 C ATOM 0 H ILE A 40 -0.858 -3.107 -10.688 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.102 -2.879 -8.834 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.786 -0.412 -8.682 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.064 -0.707 -9.558 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.165 -0.596 -10.801 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.944 -0.452 -7.046 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.024 -1.853 -6.855 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.445 -2.049 -7.652 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.237 1.609 -10.287 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.960 1.538 -9.845 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.711 1.425 -8.582 1.00 0.00 H new ATOM 575 N CYS A 41 -4.204 -1.163 -10.655 1.00 0.00 N ATOM 576 CA CYS A 41 -5.008 -0.740 -11.796 1.00 0.00 C ATOM 577 C CYS A 41 -4.869 0.761 -12.032 1.00 0.00 C ATOM 578 O CYS A 41 -4.076 1.433 -11.372 1.00 0.00 O ATOM 579 CB CYS A 41 -6.479 -1.098 -11.571 1.00 0.00 C ATOM 580 SG CYS A 41 -7.257 -0.208 -10.185 1.00 0.00 S ATOM 0 H CYS A 41 -4.493 -0.760 -9.763 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.644 -1.265 -12.680 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.037 -0.887 -12.483 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.557 -2.170 -11.390 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.407 -0.100 -9.207 1.00 0.00 H new ATOM 585 N ALA A 42 -5.645 1.280 -12.978 1.00 0.00 N ATOM 586 CA ALA A 42 -5.611 2.701 -13.300 1.00 0.00 C ATOM 587 C ALA A 42 -5.988 3.548 -12.089 1.00 0.00 C ATOM 588 O ALA A 42 -5.243 4.443 -11.688 1.00 0.00 O ATOM 589 CB ALA A 42 -6.540 3.001 -14.466 1.00 0.00 C ATOM 0 H ALA A 42 -6.305 0.737 -13.535 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.591 2.958 -13.587 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.504 4.066 -14.695 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.223 2.431 -15.339 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.559 2.721 -14.200 1.00 0.00 H new ATOM 595 N LEU A 43 -7.149 3.260 -11.510 1.00 0.00 N ATOM 596 CA LEU A 43 -7.626 3.996 -10.344 1.00 0.00 C ATOM 597 C LEU A 43 -6.553 4.056 -9.262 1.00 0.00 C ATOM 598 O LEU A 43 -6.366 5.086 -8.614 1.00 0.00 O ATOM 599 CB LEU A 43 -8.892 3.343 -9.788 1.00 0.00 C ATOM 600 CG LEU A 43 -10.152 3.487 -10.641 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.205 2.476 -10.214 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.701 4.904 -10.546 1.00 0.00 C ATOM 0 H LEU A 43 -7.777 2.522 -11.829 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.857 5.014 -10.657 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.695 2.281 -9.643 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.093 3.767 -8.804 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.889 3.289 -11.680 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.095 2.594 -10.833 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -10.811 1.467 -10.334 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.466 2.641 -9.169 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.598 4.989 -11.159 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.948 5.130 -9.509 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.950 5.610 -10.902 1.00 0.00 H new ATOM 614 N CYS A 44 -5.848 2.945 -9.072 1.00 0.00 N ATOM 615 CA CYS A 44 -4.792 2.871 -8.070 1.00 0.00 C ATOM 616 C CYS A 44 -3.793 4.011 -8.247 1.00 0.00 C ATOM 617 O CYS A 44 -3.168 4.459 -7.285 1.00 0.00 O ATOM 618 CB CYS A 44 -4.068 1.526 -8.160 1.00 0.00 C ATOM 619 SG CYS A 44 -4.820 0.208 -7.152 1.00 0.00 S ATOM 0 H CYS A 44 -5.990 2.084 -9.599 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.252 2.964 -7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.048 1.205 -9.202 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.032 1.661 -7.848 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.899 -0.626 -6.771 1.00 0.00 H new ATOM 624 N LYS A 45 -3.648 4.476 -9.483 1.00 0.00 N ATOM 625 CA LYS A 45 -2.727 5.565 -9.788 1.00 0.00 C ATOM 626 C LYS A 45 -3.469 6.894 -9.887 1.00 0.00 C ATOM 627 O LYS A 45 -3.002 7.917 -9.385 1.00 0.00 O ATOM 628 CB LYS A 45 -1.986 5.283 -11.097 1.00 0.00 C ATOM 629 CG LYS A 45 -0.662 4.564 -10.905 1.00 0.00 C ATOM 630 CD LYS A 45 0.418 5.509 -10.405 1.00 0.00 C ATOM 631 CE LYS A 45 0.887 6.450 -11.505 1.00 0.00 C ATOM 632 NZ LYS A 45 1.885 7.435 -11.004 1.00 0.00 N ATOM 0 H LYS A 45 -4.157 4.116 -10.290 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.003 5.633 -8.976 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.625 4.682 -11.744 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.806 6.226 -11.613 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.790 3.748 -10.194 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.348 4.119 -11.849 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.035 6.090 -9.566 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.264 4.932 -10.033 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.325 5.870 -12.317 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.030 6.980 -11.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.916 8.254 -11.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.613 7.750 -10.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.824 6.990 -10.967 1.00 0.00 H new ATOM 646 N LEU A 46 -4.628 6.871 -10.537 1.00 0.00 N ATOM 647 CA LEU A 46 -5.436 8.075 -10.701 1.00 0.00 C ATOM 648 C LEU A 46 -5.680 8.754 -9.357 1.00 0.00 C ATOM 649 O LEU A 46 -5.368 9.932 -9.179 1.00 0.00 O ATOM 650 CB LEU A 46 -6.772 7.729 -11.361 1.00 0.00 C ATOM 651 CG LEU A 46 -6.810 7.819 -12.887 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.584 7.152 -13.491 1.00 0.00 C ATOM 653 CD2 LEU A 46 -8.084 7.186 -13.427 1.00 0.00 C ATOM 0 H LEU A 46 -5.029 6.033 -10.958 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.889 8.766 -11.342 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.046 6.715 -11.070 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.536 8.394 -10.959 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.803 8.872 -13.170 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.628 7.226 -14.578 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.684 7.650 -13.130 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.560 6.102 -13.199 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.094 7.259 -14.514 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.122 6.137 -13.134 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.950 7.708 -13.020 1.00 0.00 H new ATOM 665 N VAL A 47 -6.238 8.003 -8.413 1.00 0.00 N ATOM 666 CA VAL A 47 -6.521 8.532 -7.084 1.00 0.00 C ATOM 667 C VAL A 47 -5.991 7.602 -5.998 1.00 0.00 C ATOM 668 O VAL A 47 -5.486 8.053 -4.972 1.00 0.00 O ATOM 669 CB VAL A 47 -8.033 8.740 -6.873 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.558 9.823 -7.803 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.785 7.435 -7.083 1.00 0.00 C ATOM 0 H VAL A 47 -6.503 7.027 -8.544 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.016 9.495 -7.012 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.197 9.066 -5.846 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.627 9.956 -7.640 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.041 10.760 -7.599 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.383 9.530 -8.838 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.851 7.601 -6.930 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.616 7.077 -8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.428 6.691 -6.371 1.00 0.00 H new ATOM 681 N GLY A 48 -6.110 6.298 -6.234 1.00 0.00 N ATOM 682 CA GLY A 48 -5.638 5.324 -5.267 1.00 0.00 C ATOM 683 C GLY A 48 -4.365 5.766 -4.572 1.00 0.00 C ATOM 684 O GLY A 48 -3.610 6.579 -5.105 1.00 0.00 O ATOM 0 H GLY A 48 -6.524 5.900 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.414 5.151 -4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.462 4.373 -5.770 1.00 0.00 H new ATOM 688 N ARG A 49 -4.128 5.231 -3.379 1.00 0.00 N ATOM 689 CA ARG A 49 -2.939 5.578 -2.610 1.00 0.00 C ATOM 690 C ARG A 49 -1.686 5.492 -3.476 1.00 0.00 C ATOM 691 O ARG A 49 -0.715 6.217 -3.256 1.00 0.00 O ATOM 692 CB ARG A 49 -2.800 4.651 -1.400 1.00 0.00 C ATOM 693 CG ARG A 49 -2.032 5.270 -0.244 1.00 0.00 C ATOM 694 CD ARG A 49 -1.285 4.215 0.556 1.00 0.00 C ATOM 695 NE ARG A 49 -2.194 3.330 1.280 1.00 0.00 N ATOM 696 CZ ARG A 49 -1.786 2.351 2.080 1.00 0.00 C ATOM 697 NH1 ARG A 49 -0.491 2.133 2.258 1.00 0.00 N ATOM 698 NH2 ARG A 49 -2.675 1.589 2.704 1.00 0.00 N ATOM 0 H ARG A 49 -4.743 4.556 -2.924 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.049 6.605 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.794 4.367 -1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.297 3.735 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.325 6.006 -0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.723 5.803 0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.663 3.624 -0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.615 4.704 1.263 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.198 3.472 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.195 2.718 1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.180 1.381 2.873 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.672 1.755 2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.361 0.838 3.318 1.00 0.00 H new ATOM 712 N HIS A 50 -1.714 4.601 -4.462 1.00 0.00 N ATOM 713 CA HIS A 50 -0.581 4.421 -5.362 1.00 0.00 C ATOM 714 C HIS A 50 -0.500 5.563 -6.370 1.00 0.00 C ATOM 715 O HIS A 50 -0.351 5.335 -7.571 1.00 0.00 O ATOM 716 CB HIS A 50 -0.694 3.084 -6.097 1.00 0.00 C ATOM 717 CG HIS A 50 -1.084 1.944 -5.208 1.00 0.00 C ATOM 718 ND1 HIS A 50 -0.166 1.093 -4.629 1.00 0.00 N ATOM 719 CD2 HIS A 50 -2.302 1.516 -4.799 1.00 0.00 C ATOM 720 CE1 HIS A 50 -0.803 0.191 -3.903 1.00 0.00 C ATOM 721 NE2 HIS A 50 -2.100 0.426 -3.989 1.00 0.00 N ATOM 0 H HIS A 50 -2.509 3.993 -4.658 1.00 0.00 H new ATOM 0 HA HIS A 50 0.330 4.423 -4.764 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.429 3.179 -6.896 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.262 2.856 -6.569 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.255 1.951 -5.061 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.341 -0.604 -3.336 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -2.832 -0.114 -3.529 1.00 0.00 H new ATOM 729 N ARG A 51 -0.601 6.792 -5.874 1.00 0.00 N ATOM 730 CA ARG A 51 -0.541 7.970 -6.731 1.00 0.00 C ATOM 731 C ARG A 51 0.904 8.328 -7.063 1.00 0.00 C ATOM 732 O ARG A 51 1.260 8.500 -8.229 1.00 0.00 O ATOM 733 CB ARG A 51 -1.229 9.156 -6.053 1.00 0.00 C ATOM 734 CG ARG A 51 -2.697 9.300 -6.420 1.00 0.00 C ATOM 735 CD ARG A 51 -3.186 10.725 -6.215 1.00 0.00 C ATOM 736 NE ARG A 51 -3.016 11.168 -4.834 1.00 0.00 N ATOM 737 CZ ARG A 51 -3.106 12.438 -4.453 1.00 0.00 C ATOM 738 NH1 ARG A 51 -3.363 13.384 -5.346 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.938 12.763 -3.178 1.00 0.00 N ATOM 0 H ARG A 51 -0.725 6.998 -4.883 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.062 7.739 -7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.143 9.046 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.704 10.072 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.843 9.010 -7.461 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.293 8.619 -5.813 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.641 11.395 -6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.239 10.790 -6.490 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.817 10.464 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.492 13.137 -6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.432 14.358 -5.052 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.739 12.038 -2.489 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.007 13.738 -2.887 1.00 0.00 H new ATOM 753 N ASP A 52 1.733 8.439 -6.031 1.00 0.00 N ATOM 754 CA ASP A 52 3.140 8.776 -6.212 1.00 0.00 C ATOM 755 C ASP A 52 3.932 7.563 -6.688 1.00 0.00 C ATOM 756 O ASP A 52 4.771 7.668 -7.583 1.00 0.00 O ATOM 757 CB ASP A 52 3.731 9.307 -4.905 1.00 0.00 C ATOM 758 CG ASP A 52 5.134 9.854 -5.085 1.00 0.00 C ATOM 759 OD1 ASP A 52 5.286 10.886 -5.773 1.00 0.00 O ATOM 760 OD2 ASP A 52 6.080 9.251 -4.537 1.00 0.00 O ATOM 0 H ASP A 52 1.455 8.300 -5.060 1.00 0.00 H new ATOM 0 HA ASP A 52 3.208 9.553 -6.974 1.00 0.00 H new ATOM 0 HB2 ASP A 52 3.086 10.092 -4.510 1.00 0.00 H new ATOM 0 HB3 ASP A 52 3.748 8.506 -4.165 1.00 0.00 H new ATOM 765 N HIS A 53 3.662 6.411 -6.082 1.00 0.00 N ATOM 766 CA HIS A 53 4.350 5.177 -6.443 1.00 0.00 C ATOM 767 C HIS A 53 4.679 5.155 -7.933 1.00 0.00 C ATOM 768 O HIS A 53 3.957 5.731 -8.746 1.00 0.00 O ATOM 769 CB HIS A 53 3.493 3.965 -6.080 1.00 0.00 C ATOM 770 CG HIS A 53 3.136 3.897 -4.627 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.399 2.867 -4.081 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.421 4.737 -3.606 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.244 3.079 -2.786 1.00 0.00 C ATOM 774 NE2 HIS A 53 2.856 4.207 -2.472 1.00 0.00 N ATOM 0 H HIS A 53 2.971 6.307 -5.339 1.00 0.00 H new ATOM 0 HA HIS A 53 5.283 5.133 -5.882 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.577 3.988 -6.670 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.027 3.056 -6.357 1.00 0.00 H new ATOM 0 HD1 HIS A 53 2.031 2.067 -4.596 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.988 5.654 -3.671 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.708 2.439 -2.101 1.00 0.00 H new ATOM 782 N GLN A 54 5.774 4.487 -8.283 1.00 0.00 N ATOM 783 CA GLN A 54 6.198 4.392 -9.674 1.00 0.00 C ATOM 784 C GLN A 54 5.692 3.102 -10.311 1.00 0.00 C ATOM 785 O GLN A 54 5.975 2.005 -9.828 1.00 0.00 O ATOM 786 CB GLN A 54 7.724 4.457 -9.770 1.00 0.00 C ATOM 787 CG GLN A 54 8.251 4.303 -11.188 1.00 0.00 C ATOM 788 CD GLN A 54 9.549 5.054 -11.411 1.00 0.00 C ATOM 789 OE1 GLN A 54 9.625 6.264 -11.198 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.581 4.337 -11.843 1.00 0.00 N ATOM 0 H GLN A 54 6.383 4.004 -7.622 1.00 0.00 H new ATOM 0 HA GLN A 54 5.770 5.236 -10.216 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.065 5.410 -9.366 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.153 3.674 -9.145 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.406 3.245 -11.401 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.501 4.664 -11.892 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.474 3.336 -12.007 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.480 4.788 -12.011 1.00 0.00 H new ATOM 799 N VAL A 55 4.940 3.240 -11.398 1.00 0.00 N ATOM 800 CA VAL A 55 4.393 2.085 -12.102 1.00 0.00 C ATOM 801 C VAL A 55 4.954 1.988 -13.516 1.00 0.00 C ATOM 802 O VAL A 55 5.228 3.002 -14.158 1.00 0.00 O ATOM 803 CB VAL A 55 2.856 2.148 -12.175 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.254 2.114 -10.778 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.409 3.392 -12.927 1.00 0.00 C ATOM 0 H VAL A 55 4.695 4.140 -11.811 1.00 0.00 H new ATOM 0 HA VAL A 55 4.686 1.201 -11.536 1.00 0.00 H new ATOM 0 HB VAL A 55 2.499 1.274 -12.720 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.167 2.159 -10.849 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.547 1.191 -10.278 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.616 2.968 -10.205 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.320 3.420 -12.969 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.775 4.280 -12.412 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.811 3.369 -13.940 1.00 0.00 H new ATOM 815 N ALA A 56 5.124 0.760 -13.996 1.00 0.00 N ATOM 816 CA ALA A 56 5.650 0.529 -15.336 1.00 0.00 C ATOM 817 C ALA A 56 4.623 -0.176 -16.215 1.00 0.00 C ATOM 818 O ALA A 56 4.270 -1.329 -15.970 1.00 0.00 O ATOM 819 CB ALA A 56 6.935 -0.283 -15.266 1.00 0.00 C ATOM 0 H ALA A 56 4.905 -0.090 -13.477 1.00 0.00 H new ATOM 0 HA ALA A 56 5.870 1.498 -15.785 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.317 -0.448 -16.274 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.677 0.260 -14.681 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.733 -1.244 -14.793 1.00 0.00 H new ATOM 825 N SER A 57 4.147 0.524 -17.240 1.00 0.00 N ATOM 826 CA SER A 57 3.157 -0.034 -18.153 1.00 0.00 C ATOM 827 C SER A 57 3.417 -1.517 -18.395 1.00 0.00 C ATOM 828 O SER A 57 4.547 -1.990 -18.270 1.00 0.00 O ATOM 829 CB SER A 57 3.174 0.723 -19.482 1.00 0.00 C ATOM 830 OG SER A 57 3.008 2.116 -19.279 1.00 0.00 O ATOM 0 H SER A 57 4.431 1.479 -17.459 1.00 0.00 H new ATOM 0 HA SER A 57 2.174 0.074 -17.695 1.00 0.00 H new ATOM 0 HB2 SER A 57 4.116 0.537 -19.998 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.379 0.349 -20.127 1.00 0.00 H new ATOM 0 HG SER A 57 3.024 2.577 -20.144 1.00 0.00 H new