USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 418 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 40 CYS SG : rot -152:sc= 0.931 USER MOD Set 1.2: A 43 CYS SG : rot -100:sc= -1.86 USER MOD Set 1.3: A 70 CYS SG : rot -82:sc= 0.927 USER MOD Set 1.4: A 73 CYS SG : rot 24:sc= -1.24! USER MOD Set 2.1: A 32 THR OG1 : rot 180:sc= 0.162 USER MOD Set 2.2: A 34 THR OG1 : rot -38:sc= 0.0779 USER MOD Set 3.1: A 24 CYS SG : rot -132:sc= -1.46 USER MOD Set 3.2: A 27 CYS SG : rot 180:sc= -1.08 USER MOD Set 3.3: A 29 CYS SG : rot -96:sc= -1.22! USER MOD Set 3.4: A 48 CYS SG : rot -148:sc= 0.352 USER MOD Set 3.5: A 51 CYS SG : rot 109:sc= 1.72 USER MOD Single : A 25 ASN : amide:sc= -1.69! C(o=-1.7!,f=-4.2!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.3) USER MOD Single : A 39 HIS : no HE2:sc= -1.51 K(o=-1.5,f=-2.6!) USER MOD Single : A 42 ASN : amide:sc= -20.8! C(o=-21!,f=-25!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -94:sc= 1.2 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.102 F(o=-0.49,f=0.1) USER MOD Single : A 60 MET CE :methyl 169:sc= 0 (180deg=-0.127) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.542 -12.375 -13.323 1.00 0.00 N ATOM 296 CA ALA A 21 3.567 -12.679 -12.332 1.00 0.00 C ATOM 297 C ALA A 21 3.518 -14.153 -11.938 1.00 0.00 C ATOM 298 O ALA A 21 3.038 -14.506 -10.862 1.00 0.00 O ATOM 299 CB ALA A 21 3.395 -11.796 -11.105 1.00 0.00 C ATOM 0 HA ALA A 21 4.542 -12.476 -12.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.167 -12.035 -10.374 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.481 -10.749 -11.395 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.413 -11.971 -10.665 1.00 0.00 H new ATOM 305 N PRO A 22 4.021 -15.030 -12.820 1.00 0.00 N ATOM 306 CA PRO A 22 4.044 -16.478 -12.584 1.00 0.00 C ATOM 307 C PRO A 22 5.116 -16.891 -11.583 1.00 0.00 C ATOM 308 O PRO A 22 5.133 -18.022 -11.095 1.00 0.00 O ATOM 309 CB PRO A 22 4.364 -17.043 -13.965 1.00 0.00 C ATOM 310 CG PRO A 22 5.170 -15.977 -14.623 1.00 0.00 C ATOM 311 CD PRO A 22 4.612 -14.673 -14.122 1.00 0.00 C ATOM 0 HA PRO A 22 3.108 -16.838 -12.158 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.923 -17.976 -13.893 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.455 -17.258 -14.527 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.226 -16.073 -14.370 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.094 -16.043 -15.708 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.391 -13.918 -14.016 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.865 -14.267 -14.804 1.00 0.00 H new ATOM 319 N ALA A 23 5.999 -15.952 -11.278 1.00 0.00 N ATOM 320 CA ALA A 23 7.078 -16.184 -10.327 1.00 0.00 C ATOM 321 C ALA A 23 7.194 -15.009 -9.366 1.00 0.00 C ATOM 322 O ALA A 23 6.766 -13.900 -9.683 1.00 0.00 O ATOM 323 CB ALA A 23 8.394 -16.407 -11.058 1.00 0.00 C ATOM 0 H ALA A 23 5.989 -15.014 -11.679 1.00 0.00 H new ATOM 0 HA ALA A 23 6.849 -17.082 -9.753 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.189 -16.579 -10.332 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.305 -17.275 -11.711 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.632 -15.527 -11.655 1.00 0.00 H new ATOM 329 N CYS A 24 7.753 -15.250 -8.186 1.00 0.00 N ATOM 330 CA CYS A 24 7.896 -14.202 -7.183 1.00 0.00 C ATOM 331 C CYS A 24 8.800 -13.078 -7.675 1.00 0.00 C ATOM 332 O CYS A 24 9.951 -13.303 -8.047 1.00 0.00 O ATOM 333 CB CYS A 24 8.453 -14.787 -5.889 1.00 0.00 C ATOM 334 SG CYS A 24 8.217 -13.727 -4.447 1.00 0.00 S ATOM 0 H CYS A 24 8.114 -16.160 -7.901 1.00 0.00 H new ATOM 0 HA CYS A 24 6.907 -13.783 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.977 -15.750 -5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.518 -14.978 -6.017 1.00 0.00 H new ATOM 0 HG CYS A 24 9.337 -13.625 -3.795 1.00 0.00 H new ATOM 340 N ASN A 25 8.265 -11.863 -7.659 1.00 0.00 N ATOM 341 CA ASN A 25 9.005 -10.683 -8.084 1.00 0.00 C ATOM 342 C ASN A 25 10.266 -10.494 -7.245 1.00 0.00 C ATOM 343 O ASN A 25 11.238 -9.887 -7.696 1.00 0.00 O ATOM 344 CB ASN A 25 8.117 -9.440 -7.981 1.00 0.00 C ATOM 345 CG ASN A 25 6.964 -9.471 -8.966 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.804 -9.616 -8.578 1.00 0.00 O ATOM 347 ND2 ASN A 25 7.278 -9.332 -10.249 1.00 0.00 N ATOM 0 H ASN A 25 7.312 -11.669 -7.353 1.00 0.00 H new ATOM 0 HA ASN A 25 9.304 -10.826 -9.122 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.724 -9.361 -6.968 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.720 -8.550 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.544 -9.343 -10.958 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.253 -9.214 -10.526 1.00 0.00 H new ATOM 354 N GLY A 26 10.235 -10.990 -6.012 1.00 0.00 N ATOM 355 CA GLY A 26 11.372 -10.833 -5.123 1.00 0.00 C ATOM 356 C GLY A 26 12.424 -11.920 -5.255 1.00 0.00 C ATOM 357 O GLY A 26 13.601 -11.622 -5.456 1.00 0.00 O ATOM 0 H GLY A 26 9.445 -11.497 -5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.839 -9.867 -5.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.014 -10.814 -4.094 1.00 0.00 H new ATOM 361 N CYS A 27 12.019 -13.178 -5.104 1.00 0.00 N ATOM 362 CA CYS A 27 12.968 -14.287 -5.171 1.00 0.00 C ATOM 363 C CYS A 27 12.896 -15.050 -6.491 1.00 0.00 C ATOM 364 O CYS A 27 13.681 -15.971 -6.719 1.00 0.00 O ATOM 365 CB CYS A 27 12.738 -15.249 -4.004 1.00 0.00 C ATOM 366 SG CYS A 27 11.141 -16.094 -4.048 1.00 0.00 S ATOM 0 H CYS A 27 11.051 -13.454 -4.936 1.00 0.00 H new ATOM 0 HA CYS A 27 13.965 -13.852 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.532 -15.996 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.818 -14.695 -3.069 1.00 0.00 H new ATOM 0 HG CYS A 27 11.041 -16.886 -3.022 1.00 0.00 H new ATOM 372 N GLY A 28 11.976 -14.665 -7.368 1.00 0.00 N ATOM 373 CA GLY A 28 11.868 -15.335 -8.652 1.00 0.00 C ATOM 374 C GLY A 28 11.341 -16.755 -8.546 1.00 0.00 C ATOM 375 O GLY A 28 11.347 -17.492 -9.532 1.00 0.00 O ATOM 0 H GLY A 28 11.309 -13.909 -7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.209 -14.758 -9.301 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.848 -15.353 -9.128 1.00 0.00 H new ATOM 379 N CYS A 29 10.879 -17.145 -7.363 1.00 0.00 N ATOM 380 CA CYS A 29 10.348 -18.492 -7.176 1.00 0.00 C ATOM 381 C CYS A 29 9.030 -18.641 -7.924 1.00 0.00 C ATOM 382 O CYS A 29 8.239 -17.702 -8.006 1.00 0.00 O ATOM 383 CB CYS A 29 10.160 -18.812 -5.693 1.00 0.00 C ATOM 384 SG CYS A 29 8.675 -18.092 -4.957 1.00 0.00 S ATOM 0 H CYS A 29 10.861 -16.558 -6.529 1.00 0.00 H new ATOM 0 HA CYS A 29 11.069 -19.202 -7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.124 -19.894 -5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.032 -18.457 -5.144 1.00 0.00 H new ATOM 0 HG CYS A 29 8.981 -16.975 -4.367 1.00 0.00 H new ATOM 390 N VAL A 30 8.812 -19.820 -8.491 1.00 0.00 N ATOM 391 CA VAL A 30 7.602 -20.085 -9.261 1.00 0.00 C ATOM 392 C VAL A 30 6.414 -20.399 -8.362 1.00 0.00 C ATOM 393 O VAL A 30 6.535 -21.143 -7.389 1.00 0.00 O ATOM 394 CB VAL A 30 7.793 -21.257 -10.238 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.957 -21.049 -11.491 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.263 -21.441 -10.586 1.00 0.00 C ATOM 0 H VAL A 30 9.456 -20.608 -8.433 1.00 0.00 H new ATOM 0 HA VAL A 30 7.401 -19.172 -9.822 1.00 0.00 H new ATOM 0 HB VAL A 30 7.451 -22.169 -9.749 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.105 -21.888 -12.171 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.904 -20.984 -11.219 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.262 -20.126 -11.983 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.371 -22.276 -11.278 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.643 -20.532 -11.052 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.829 -21.647 -9.678 1.00 0.00 H new ATOM 406 N PHE A 31 5.265 -19.832 -8.704 1.00 0.00 N ATOM 407 CA PHE A 31 4.045 -20.055 -7.941 1.00 0.00 C ATOM 408 C PHE A 31 3.362 -21.340 -8.394 1.00 0.00 C ATOM 409 O PHE A 31 3.236 -21.613 -9.587 1.00 0.00 O ATOM 410 CB PHE A 31 3.095 -18.867 -8.093 1.00 0.00 C ATOM 411 CG PHE A 31 3.603 -17.616 -7.435 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.493 -17.448 -6.065 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.190 -16.611 -8.187 1.00 0.00 C ATOM 414 CE1 PHE A 31 3.962 -16.300 -5.454 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.660 -15.462 -7.582 1.00 0.00 C ATOM 416 CZ PHE A 31 4.546 -15.306 -6.214 1.00 0.00 C ATOM 0 H PHE A 31 5.152 -19.213 -9.507 1.00 0.00 H new ATOM 0 HA PHE A 31 4.310 -20.155 -6.888 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.934 -18.672 -9.153 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.127 -19.127 -7.666 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.036 -18.222 -5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.281 -16.727 -9.257 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.872 -16.181 -4.384 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.117 -14.686 -8.178 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.913 -14.408 -5.740 1.00 0.00 H new ATOM 426 N THR A 32 2.936 -22.124 -7.413 1.00 0.00 N ATOM 427 CA THR A 32 2.270 -23.393 -7.672 1.00 0.00 C ATOM 428 C THR A 32 0.943 -23.484 -6.928 1.00 0.00 C ATOM 429 O THR A 32 0.620 -22.633 -6.099 1.00 0.00 O ATOM 430 CB THR A 32 3.175 -24.557 -7.270 1.00 0.00 C ATOM 431 OG1 THR A 32 3.264 -24.660 -5.859 1.00 0.00 O ATOM 432 CG2 THR A 32 4.583 -24.435 -7.813 1.00 0.00 C ATOM 0 H THR A 32 3.041 -21.901 -6.423 1.00 0.00 H new ATOM 0 HA THR A 32 2.064 -23.451 -8.741 1.00 0.00 H new ATOM 0 HB THR A 32 2.713 -25.445 -7.701 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.846 -25.412 -5.622 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.173 -25.293 -7.491 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.552 -24.405 -8.902 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.040 -23.519 -7.438 1.00 0.00 H new ATOM 440 N THR A 33 0.181 -24.524 -7.236 1.00 0.00 N ATOM 441 CA THR A 33 -1.116 -24.746 -6.609 1.00 0.00 C ATOM 442 C THR A 33 -1.036 -24.614 -5.090 1.00 0.00 C ATOM 443 O THR A 33 -1.931 -24.043 -4.467 1.00 0.00 O ATOM 444 CB THR A 33 -1.644 -26.133 -6.976 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.663 -26.307 -8.382 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.042 -26.395 -6.461 1.00 0.00 C ATOM 0 H THR A 33 0.441 -25.233 -7.922 1.00 0.00 H new ATOM 0 HA THR A 33 -1.799 -23.982 -6.980 1.00 0.00 H new ATOM 0 HB THR A 33 -0.961 -26.838 -6.501 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.002 -27.201 -8.596 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.357 -27.396 -6.756 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.050 -26.318 -5.374 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.728 -25.660 -6.882 1.00 0.00 H new ATOM 454 N THR A 34 0.024 -25.145 -4.489 1.00 0.00 N ATOM 455 CA THR A 34 0.175 -25.075 -3.039 1.00 0.00 C ATOM 456 C THR A 34 0.519 -23.659 -2.586 1.00 0.00 C ATOM 457 O THR A 34 0.192 -23.269 -1.467 1.00 0.00 O ATOM 458 CB THR A 34 1.244 -26.058 -2.556 1.00 0.00 C ATOM 459 OG1 THR A 34 2.515 -25.709 -3.074 1.00 0.00 O ATOM 460 CG2 THR A 34 0.964 -27.490 -2.952 1.00 0.00 C ATOM 0 H THR A 34 0.783 -25.623 -4.976 1.00 0.00 H new ATOM 0 HA THR A 34 -0.781 -25.352 -2.595 1.00 0.00 H new ATOM 0 HB THR A 34 1.228 -25.991 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.417 -25.393 -3.996 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.760 -28.133 -2.578 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.012 -27.806 -2.526 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.917 -27.565 -4.038 1.00 0.00 H new ATOM 468 N VAL A 35 1.172 -22.888 -3.446 1.00 0.00 N ATOM 469 CA VAL A 35 1.531 -21.523 -3.088 1.00 0.00 C ATOM 470 C VAL A 35 0.492 -20.528 -3.580 1.00 0.00 C ATOM 471 O VAL A 35 0.328 -20.312 -4.781 1.00 0.00 O ATOM 472 CB VAL A 35 2.898 -21.118 -3.666 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.176 -19.647 -3.397 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.007 -21.984 -3.092 1.00 0.00 C ATOM 0 H VAL A 35 1.460 -23.178 -4.381 1.00 0.00 H new ATOM 0 HA VAL A 35 1.579 -21.500 -1.999 1.00 0.00 H new ATOM 0 HB VAL A 35 2.870 -21.273 -4.745 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.147 -19.378 -3.813 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.401 -19.039 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.180 -19.468 -2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.964 -21.678 -3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.036 -21.867 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.818 -23.029 -3.339 1.00 0.00 H new ATOM 484 N ARG A 36 -0.190 -19.914 -2.628 1.00 0.00 N ATOM 485 CA ARG A 36 -1.208 -18.916 -2.924 1.00 0.00 C ATOM 486 C ARG A 36 -0.558 -17.606 -3.351 1.00 0.00 C ATOM 487 O ARG A 36 0.531 -17.263 -2.891 1.00 0.00 O ATOM 488 CB ARG A 36 -2.097 -18.685 -1.701 1.00 0.00 C ATOM 489 CG ARG A 36 -2.900 -19.909 -1.291 1.00 0.00 C ATOM 490 CD ARG A 36 -3.830 -19.602 -0.127 1.00 0.00 C ATOM 491 NE ARG A 36 -4.479 -20.805 0.391 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.559 -21.352 -0.157 1.00 0.00 C ATOM 493 NH1 ARG A 36 -6.108 -20.810 -1.235 1.00 0.00 N ATOM 494 NH2 ARG A 36 -6.093 -22.443 0.375 1.00 0.00 N ATOM 0 H ARG A 36 -0.056 -20.091 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.825 -19.285 -3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.474 -18.373 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.783 -17.865 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.484 -20.264 -2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.221 -20.715 -1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.264 -19.123 0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.590 -18.891 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.081 -21.249 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.701 -19.970 -1.647 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.937 -21.233 -1.653 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.675 -22.863 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.922 -22.862 -0.046 1.00 0.00 H new ATOM 508 N ARG A 37 -1.234 -16.876 -4.227 1.00 0.00 N ATOM 509 CA ARG A 37 -0.720 -15.600 -4.709 1.00 0.00 C ATOM 510 C ARG A 37 -1.032 -14.488 -3.718 1.00 0.00 C ATOM 511 O ARG A 37 -2.113 -14.449 -3.131 1.00 0.00 O ATOM 512 CB ARG A 37 -1.315 -15.263 -6.077 1.00 0.00 C ATOM 513 CG ARG A 37 -0.740 -13.996 -6.688 1.00 0.00 C ATOM 514 CD ARG A 37 -1.324 -13.728 -8.062 1.00 0.00 C ATOM 515 NE ARG A 37 -2.753 -13.430 -7.997 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.305 -12.306 -8.452 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.553 -11.360 -9.002 1.00 0.00 N ATOM 518 NH2 ARG A 37 -4.616 -12.130 -8.358 1.00 0.00 N ATOM 0 H ARG A 37 -2.137 -17.144 -4.618 1.00 0.00 H new ATOM 0 HA ARG A 37 0.362 -15.686 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.141 -16.097 -6.757 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.395 -15.153 -5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.945 -13.149 -6.033 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.344 -14.086 -6.763 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.799 -12.891 -8.523 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.163 -14.596 -8.701 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.367 -14.127 -7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.544 -11.491 -9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.984 -10.503 -9.348 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.199 -12.854 -7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.041 -11.271 -8.705 1.00 0.00 H new ATOM 532 N HIS A 38 -0.077 -13.584 -3.536 1.00 0.00 N ATOM 533 CA HIS A 38 -0.250 -12.470 -2.614 1.00 0.00 C ATOM 534 C HIS A 38 0.382 -11.199 -3.168 1.00 0.00 C ATOM 535 O HIS A 38 1.165 -11.247 -4.115 1.00 0.00 O ATOM 536 CB HIS A 38 0.362 -12.805 -1.252 1.00 0.00 C ATOM 537 CG HIS A 38 -0.248 -14.006 -0.598 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.531 -14.019 -0.093 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.258 -15.240 -0.366 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.787 -15.207 0.423 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.718 -15.967 0.270 1.00 0.00 N ATOM 0 H HIS A 38 0.824 -13.601 -4.014 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.319 -12.298 -2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.432 -12.973 -1.376 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.249 -11.946 -0.591 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.245 -15.588 -0.632 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.713 -15.506 0.891 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.631 -16.937 0.575 1.00 0.00 H new ATOM 550 N HIS A 39 0.030 -10.063 -2.579 1.00 0.00 N ATOM 551 CA HIS A 39 0.562 -8.782 -3.029 1.00 0.00 C ATOM 552 C HIS A 39 1.103 -7.961 -1.864 1.00 0.00 C ATOM 553 O HIS A 39 0.569 -8.007 -0.757 1.00 0.00 O ATOM 554 CB HIS A 39 -0.522 -7.987 -3.760 1.00 0.00 C ATOM 555 CG HIS A 39 -0.991 -8.633 -5.026 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.188 -9.312 -5.126 1.00 0.00 N ATOM 557 CD2 HIS A 39 -0.419 -8.703 -6.251 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.330 -9.771 -6.358 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.270 -9.414 -7.060 1.00 0.00 N ATOM 0 H HIS A 39 -0.618 -10.002 -1.793 1.00 0.00 H new ATOM 0 HA HIS A 39 1.386 -8.988 -3.712 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.374 -7.853 -3.093 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.138 -6.993 -3.990 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.859 -9.440 -4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.531 -8.278 -6.539 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.170 -10.341 -6.727 1.00 0.00 H new ATOM 568 N CYS A 40 2.148 -7.183 -2.133 1.00 0.00 N ATOM 569 CA CYS A 40 2.753 -6.312 -1.135 1.00 0.00 C ATOM 570 C CYS A 40 2.049 -4.955 -1.179 1.00 0.00 C ATOM 571 O CYS A 40 1.712 -4.454 -2.251 1.00 0.00 O ATOM 572 CB CYS A 40 4.251 -6.160 -1.418 1.00 0.00 C ATOM 573 SG CYS A 40 5.072 -4.893 -0.429 1.00 0.00 S ATOM 0 H CYS A 40 2.597 -7.140 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 40 2.640 -6.742 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.741 -7.117 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.387 -5.924 -2.474 1.00 0.00 H new ATOM 0 HG CYS A 40 6.088 -4.419 -1.088 1.00 0.00 H new ATOM 579 N ARG A 41 1.786 -4.393 -0.001 1.00 0.00 N ATOM 580 CA ARG A 41 1.070 -3.123 0.109 1.00 0.00 C ATOM 581 C ARG A 41 1.916 -1.925 -0.323 1.00 0.00 C ATOM 582 O ARG A 41 1.417 -0.804 -0.406 1.00 0.00 O ATOM 583 CB ARG A 41 0.596 -2.930 1.550 1.00 0.00 C ATOM 584 CG ARG A 41 -0.445 -1.837 1.711 1.00 0.00 C ATOM 585 CD ARG A 41 -1.770 -2.235 1.083 1.00 0.00 C ATOM 586 NE ARG A 41 -2.773 -1.183 1.209 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.995 -1.267 0.696 1.00 0.00 C ATOM 588 NH1 ARG A 41 -4.360 -2.347 0.018 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.855 -0.271 0.858 1.00 0.00 N ATOM 0 H ARG A 41 2.059 -4.799 0.894 1.00 0.00 H new ATOM 0 HA ARG A 41 0.219 -3.171 -0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.182 -3.870 1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.456 -2.695 2.177 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.592 -1.626 2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.084 -0.918 1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.617 -2.465 0.029 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.137 -3.145 1.558 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.522 -0.336 1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.702 -3.115 -0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.299 -2.409 -0.375 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.579 0.562 1.378 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.793 -0.338 0.463 1.00 0.00 H new ATOM 603 N ASN A 42 3.192 -2.162 -0.591 1.00 0.00 N ATOM 604 CA ASN A 42 4.100 -1.099 -1.007 1.00 0.00 C ATOM 605 C ASN A 42 4.323 -1.104 -2.518 1.00 0.00 C ATOM 606 O ASN A 42 3.884 -0.192 -3.218 1.00 0.00 O ATOM 607 CB ASN A 42 5.440 -1.247 -0.284 1.00 0.00 C ATOM 608 CG ASN A 42 5.363 -0.845 1.172 1.00 0.00 C ATOM 609 OD1 ASN A 42 4.924 0.254 1.499 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.796 -1.735 2.058 1.00 0.00 N ATOM 0 H ASN A 42 3.624 -3.084 -0.528 1.00 0.00 H new ATOM 0 HA ASN A 42 3.641 -0.147 -0.741 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.774 -2.282 -0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.189 -0.636 -0.787 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.771 -1.517 3.054 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.153 -2.637 1.742 1.00 0.00 H new ATOM 617 N CYS A 43 5.027 -2.111 -3.012 1.00 0.00 N ATOM 618 CA CYS A 43 5.327 -2.201 -4.437 1.00 0.00 C ATOM 619 C CYS A 43 4.130 -2.691 -5.247 1.00 0.00 C ATOM 620 O CYS A 43 4.029 -2.419 -6.444 1.00 0.00 O ATOM 621 CB CYS A 43 6.527 -3.120 -4.671 1.00 0.00 C ATOM 622 SG CYS A 43 6.268 -4.831 -4.145 1.00 0.00 S ATOM 0 H CYS A 43 5.401 -2.876 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 43 5.567 -1.195 -4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.774 -3.112 -5.733 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.389 -2.715 -4.140 1.00 0.00 H new ATOM 0 HG CYS A 43 6.828 -5.019 -2.987 1.00 0.00 H new ATOM 628 N GLY A 44 3.222 -3.405 -4.593 1.00 0.00 N ATOM 629 CA GLY A 44 2.046 -3.902 -5.283 1.00 0.00 C ATOM 630 C GLY A 44 2.366 -5.054 -6.212 1.00 0.00 C ATOM 631 O GLY A 44 1.617 -5.336 -7.147 1.00 0.00 O ATOM 0 H GLY A 44 3.277 -3.648 -3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.307 -4.225 -4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.594 -3.092 -5.855 1.00 0.00 H new ATOM 635 N TYR A 45 3.478 -5.727 -5.950 1.00 0.00 N ATOM 636 CA TYR A 45 3.897 -6.861 -6.761 1.00 0.00 C ATOM 637 C TYR A 45 3.495 -8.164 -6.093 1.00 0.00 C ATOM 638 O TYR A 45 3.174 -8.191 -4.905 1.00 0.00 O ATOM 639 CB TYR A 45 5.407 -6.838 -6.997 1.00 0.00 C ATOM 640 CG TYR A 45 5.898 -5.587 -7.692 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.207 -5.055 -8.774 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.052 -4.942 -7.270 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.654 -3.915 -9.414 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.506 -3.800 -7.906 1.00 0.00 C ATOM 645 CZ TYR A 45 6.802 -3.292 -8.977 1.00 0.00 C ATOM 646 OH TYR A 45 7.251 -2.156 -9.611 1.00 0.00 O ATOM 0 H TYR A 45 4.108 -5.506 -5.179 1.00 0.00 H new ATOM 0 HA TYR A 45 3.398 -6.787 -7.727 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.917 -6.933 -6.038 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.685 -7.707 -7.594 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.306 -5.540 -9.120 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.605 -5.338 -6.431 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.105 -3.514 -10.253 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.406 -3.310 -7.566 1.00 0.00 H new ATOM 0 HH TYR A 45 8.072 -1.842 -9.178 1.00 0.00 H new ATOM 656 N VAL A 46 3.499 -9.243 -6.864 1.00 0.00 N ATOM 657 CA VAL A 46 3.120 -10.542 -6.335 1.00 0.00 C ATOM 658 C VAL A 46 4.265 -11.176 -5.557 1.00 0.00 C ATOM 659 O VAL A 46 5.383 -11.298 -6.059 1.00 0.00 O ATOM 660 CB VAL A 46 2.669 -11.504 -7.446 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.411 -12.889 -6.874 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.428 -10.968 -8.146 1.00 0.00 C ATOM 0 H VAL A 46 3.759 -9.243 -7.850 1.00 0.00 H new ATOM 0 HA VAL A 46 2.280 -10.369 -5.663 1.00 0.00 H new ATOM 0 HB VAL A 46 3.467 -11.581 -8.184 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.092 -13.559 -7.673 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.326 -13.272 -6.422 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.629 -12.830 -6.117 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.124 -11.662 -8.929 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.620 -10.860 -7.422 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.651 -9.997 -8.588 1.00 0.00 H new ATOM 672 N LEU A 47 3.976 -11.588 -4.329 1.00 0.00 N ATOM 673 CA LEU A 47 4.976 -12.220 -3.479 1.00 0.00 C ATOM 674 C LEU A 47 4.417 -13.490 -2.850 1.00 0.00 C ATOM 675 O LEU A 47 3.272 -13.516 -2.402 1.00 0.00 O ATOM 676 CB LEU A 47 5.417 -11.278 -2.351 1.00 0.00 C ATOM 677 CG LEU A 47 6.212 -10.034 -2.758 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.609 -10.410 -3.219 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.489 -9.246 -3.834 1.00 0.00 C ATOM 0 H LEU A 47 3.056 -11.495 -3.899 1.00 0.00 H new ATOM 0 HA LEU A 47 5.832 -12.459 -4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.526 -10.951 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.021 -11.851 -1.647 1.00 0.00 H new ATOM 0 HG LEU A 47 6.301 -9.397 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.153 -9.509 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.137 -10.913 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.541 -11.078 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.079 -8.369 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.352 -9.874 -4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.516 -8.928 -3.460 1.00 0.00 H new ATOM 691 N CYS A 48 5.240 -14.528 -2.784 1.00 0.00 N ATOM 692 CA CYS A 48 4.825 -15.779 -2.166 1.00 0.00 C ATOM 693 C CYS A 48 4.923 -15.634 -0.653 1.00 0.00 C ATOM 694 O CYS A 48 5.337 -14.584 -0.160 1.00 0.00 O ATOM 695 CB CYS A 48 5.695 -16.941 -2.652 1.00 0.00 C ATOM 696 SG CYS A 48 7.290 -17.070 -1.809 1.00 0.00 S ATOM 0 H CYS A 48 6.193 -14.529 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 48 3.795 -15.998 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.147 -17.873 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.869 -16.828 -3.722 1.00 0.00 H new ATOM 0 HG CYS A 48 8.180 -17.537 -2.633 1.00 0.00 H new ATOM 702 N GLY A 49 4.546 -16.663 0.095 1.00 0.00 N ATOM 703 CA GLY A 49 4.617 -16.566 1.538 1.00 0.00 C ATOM 704 C GLY A 49 5.996 -16.167 2.025 1.00 0.00 C ATOM 705 O GLY A 49 6.141 -15.204 2.775 1.00 0.00 O ATOM 0 H GLY A 49 4.197 -17.551 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.887 -15.836 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.343 -17.525 1.977 1.00 0.00 H new ATOM 709 N ASP A 50 7.006 -16.919 1.594 1.00 0.00 N ATOM 710 CA ASP A 50 8.391 -16.666 1.988 1.00 0.00 C ATOM 711 C ASP A 50 8.849 -15.244 1.682 1.00 0.00 C ATOM 712 O ASP A 50 9.622 -14.653 2.436 1.00 0.00 O ATOM 713 CB ASP A 50 9.326 -17.666 1.313 1.00 0.00 C ATOM 714 CG ASP A 50 9.233 -19.051 1.922 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.500 -19.210 2.920 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.898 -19.973 1.405 1.00 0.00 O ATOM 0 H ASP A 50 6.890 -17.715 0.967 1.00 0.00 H new ATOM 0 HA ASP A 50 8.432 -16.790 3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.086 -17.723 0.251 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.352 -17.307 1.389 1.00 0.00 H new ATOM 721 N CYS A 51 8.369 -14.702 0.569 1.00 0.00 N ATOM 722 CA CYS A 51 8.731 -13.349 0.160 1.00 0.00 C ATOM 723 C CYS A 51 7.772 -12.318 0.742 1.00 0.00 C ATOM 724 O CYS A 51 7.951 -11.115 0.553 1.00 0.00 O ATOM 725 CB CYS A 51 8.763 -13.241 -1.365 1.00 0.00 C ATOM 726 SG CYS A 51 10.384 -13.596 -2.083 1.00 0.00 S ATOM 0 H CYS A 51 7.729 -15.178 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 51 9.727 -13.140 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.030 -13.930 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.458 -12.236 -1.656 1.00 0.00 H new ATOM 0 HG CYS A 51 10.343 -14.737 -2.705 1.00 0.00 H new ATOM 732 N SER A 52 6.764 -12.795 1.463 1.00 0.00 N ATOM 733 CA SER A 52 5.787 -11.919 2.092 1.00 0.00 C ATOM 734 C SER A 52 5.593 -12.326 3.549 1.00 0.00 C ATOM 735 O SER A 52 4.543 -12.078 4.141 1.00 0.00 O ATOM 736 CB SER A 52 4.454 -11.982 1.342 1.00 0.00 C ATOM 737 OG SER A 52 3.828 -13.240 1.518 1.00 0.00 O ATOM 0 H SER A 52 6.603 -13.789 1.626 1.00 0.00 H new ATOM 0 HA SER A 52 6.155 -10.894 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.795 -11.191 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.622 -11.801 0.280 1.00 0.00 H new ATOM 0 HG SER A 52 4.070 -13.832 0.776 1.00 0.00 H new ATOM 743 N ARG A 53 6.624 -12.943 4.123 1.00 0.00 N ATOM 744 CA ARG A 53 6.577 -13.371 5.515 1.00 0.00 C ATOM 745 C ARG A 53 6.838 -12.204 6.463 1.00 0.00 C ATOM 746 O ARG A 53 6.474 -12.263 7.638 1.00 0.00 O ATOM 747 CB ARG A 53 7.586 -14.495 5.784 1.00 0.00 C ATOM 748 CG ARG A 53 7.178 -15.847 5.226 1.00 0.00 C ATOM 749 CD ARG A 53 8.100 -16.948 5.728 1.00 0.00 C ATOM 750 NE ARG A 53 7.782 -18.242 5.132 1.00 0.00 N ATOM 751 CZ ARG A 53 6.861 -19.071 5.616 1.00 0.00 C ATOM 752 NH1 ARG A 53 6.170 -18.740 6.699 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.631 -20.232 5.019 1.00 0.00 N ATOM 0 H ARG A 53 7.499 -13.156 3.645 1.00 0.00 H new ATOM 0 HA ARG A 53 5.572 -13.751 5.700 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.548 -14.214 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.731 -14.588 6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.151 -16.068 5.516 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.202 -15.817 4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.133 -16.688 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.022 -17.020 6.813 1.00 0.00 H new ATOM 0 HE ARG A 53 8.295 -18.527 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.344 -17.848 7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.464 -19.377 7.068 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.161 -20.491 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.924 -20.866 5.392 1.00 0.00 H new ATOM 767 N HIS A 54 7.478 -11.147 5.964 1.00 0.00 N ATOM 768 CA HIS A 54 7.783 -9.989 6.801 1.00 0.00 C ATOM 769 C HIS A 54 6.575 -9.080 6.961 1.00 0.00 C ATOM 770 O HIS A 54 5.602 -9.172 6.212 1.00 0.00 O ATOM 771 CB HIS A 54 8.942 -9.177 6.221 1.00 0.00 C ATOM 772 CG HIS A 54 10.284 -9.813 6.408 1.00 0.00 C ATOM 773 ND1 HIS A 54 11.171 -10.299 5.508 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 10.859 -9.998 7.647 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 12.254 -10.763 6.213 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.042 -10.569 7.501 1.00 0.00 N flip ATOM 0 H HIS A 54 7.792 -11.069 4.997 1.00 0.00 H new ATOM 0 HA HIS A 54 8.067 -10.377 7.779 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.769 -9.025 5.156 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.950 -8.191 6.686 1.00 0.00 H new ATOM 0 HD1 HIS A 54 11.056 -10.317 4.495 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.412 -9.720 8.590 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.136 -11.214 5.783 1.00 0.00 H new ATOM 785 N ARG A 55 6.663 -8.187 7.936 1.00 0.00 N ATOM 786 CA ARG A 55 5.597 -7.234 8.201 1.00 0.00 C ATOM 787 C ARG A 55 6.181 -5.867 8.556 1.00 0.00 C ATOM 788 O ARG A 55 7.162 -5.774 9.294 1.00 0.00 O ATOM 789 CB ARG A 55 4.686 -7.743 9.318 1.00 0.00 C ATOM 790 CG ARG A 55 3.984 -9.044 8.967 1.00 0.00 C ATOM 791 CD ARG A 55 2.988 -9.452 10.040 1.00 0.00 C ATOM 792 NE ARG A 55 3.617 -9.581 11.352 1.00 0.00 N ATOM 793 CZ ARG A 55 2.936 -9.611 12.493 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.612 -9.518 12.480 1.00 0.00 N ATOM 795 NH2 ARG A 55 3.576 -9.733 13.648 1.00 0.00 N ATOM 0 H ARG A 55 7.466 -8.103 8.559 1.00 0.00 H new ATOM 0 HA ARG A 55 4.996 -7.125 7.298 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.276 -7.888 10.223 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.938 -6.983 9.544 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.467 -8.933 8.014 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.724 -9.834 8.838 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.189 -8.713 10.093 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.527 -10.400 9.764 1.00 0.00 H new ATOM 0 HE ARG A 55 4.634 -9.652 11.395 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.116 -9.423 11.594 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.090 -9.541 13.356 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.593 -9.804 13.662 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.051 -9.756 14.522 1.00 0.00 H new ATOM 809 N ALA A 56 5.579 -4.818 8.021 1.00 0.00 N ATOM 810 CA ALA A 56 6.053 -3.462 8.281 1.00 0.00 C ATOM 811 C ALA A 56 4.967 -2.426 8.034 1.00 0.00 C ATOM 812 O ALA A 56 4.063 -2.642 7.227 1.00 0.00 O ATOM 813 CB ALA A 56 7.270 -3.163 7.420 1.00 0.00 C ATOM 0 H ALA A 56 4.766 -4.874 7.407 1.00 0.00 H new ATOM 0 HA ALA A 56 6.330 -3.403 9.334 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.617 -2.149 7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.064 -3.872 7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.002 -3.253 6.367 1.00 0.00 H new ATOM 819 N ALA A 57 5.076 -1.285 8.709 1.00 0.00 N ATOM 820 CA ALA A 57 4.122 -0.201 8.533 1.00 0.00 C ATOM 821 C ALA A 57 4.595 0.698 7.403 1.00 0.00 C ATOM 822 O ALA A 57 5.788 0.745 7.104 1.00 0.00 O ATOM 823 CB ALA A 57 3.965 0.591 9.823 1.00 0.00 C ATOM 0 H ALA A 57 5.817 -1.090 9.383 1.00 0.00 H new ATOM 0 HA ALA A 57 3.146 -0.615 8.279 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.247 1.397 9.670 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.607 -0.069 10.614 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.928 1.013 10.111 1.00 0.00 H new ATOM 829 N ILE A 58 3.671 1.402 6.765 1.00 0.00 N ATOM 830 CA ILE A 58 4.019 2.280 5.662 1.00 0.00 C ATOM 831 C ILE A 58 3.409 3.665 5.852 1.00 0.00 C ATOM 832 O ILE A 58 2.374 3.987 5.270 1.00 0.00 O ATOM 833 CB ILE A 58 3.540 1.681 4.332 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.640 0.155 4.383 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.357 2.237 3.179 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.051 -0.537 3.173 1.00 0.00 C ATOM 0 H ILE A 58 2.677 1.381 6.993 1.00 0.00 H new ATOM 0 HA ILE A 58 5.104 2.379 5.642 1.00 0.00 H new ATOM 0 HB ILE A 58 2.497 1.956 4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.688 -0.128 4.477 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.132 -0.203 5.278 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.006 1.804 2.242 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.244 3.320 3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.408 1.987 3.324 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.159 -1.616 3.282 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.994 -0.285 3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.575 -0.209 2.275 1.00 0.00 H new ATOM 848 N PRO A 59 4.043 4.494 6.694 1.00 0.00 N ATOM 849 CA PRO A 59 3.566 5.848 6.999 1.00 0.00 C ATOM 850 C PRO A 59 3.567 6.790 5.797 1.00 0.00 C ATOM 851 O PRO A 59 2.981 7.870 5.858 1.00 0.00 O ATOM 852 CB PRO A 59 4.534 6.342 8.077 1.00 0.00 C ATOM 853 CG PRO A 59 5.752 5.500 7.919 1.00 0.00 C ATOM 854 CD PRO A 59 5.270 4.161 7.437 1.00 0.00 C ATOM 0 HA PRO A 59 2.523 5.830 7.315 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.765 7.399 7.945 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.105 6.232 9.073 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.444 5.946 7.205 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.286 5.405 8.864 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.007 3.673 6.799 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.067 3.483 8.266 1.00 0.00 H new ATOM 862 N MET A 60 4.192 6.383 4.697 1.00 0.00 N ATOM 863 CA MET A 60 4.208 7.212 3.497 1.00 0.00 C ATOM 864 C MET A 60 2.966 6.921 2.668 1.00 0.00 C ATOM 865 O MET A 60 2.371 7.816 2.068 1.00 0.00 O ATOM 866 CB MET A 60 5.468 6.930 2.673 1.00 0.00 C ATOM 867 CG MET A 60 6.759 7.290 3.391 1.00 0.00 C ATOM 868 SD MET A 60 8.216 7.081 2.351 1.00 0.00 S ATOM 869 CE MET A 60 8.074 8.503 1.271 1.00 0.00 C ATOM 0 H MET A 60 4.688 5.496 4.611 1.00 0.00 H new ATOM 0 HA MET A 60 4.213 8.263 3.787 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.491 5.872 2.411 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.414 7.489 1.739 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.705 8.325 3.730 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.861 6.668 4.281 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.997 8.623 0.704 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.242 8.356 0.583 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.897 9.397 1.868 1.00 0.00 H new ATOM 879 N ARG A 61 2.591 5.651 2.649 1.00 0.00 N ATOM 880 CA ARG A 61 1.422 5.200 1.906 1.00 0.00 C ATOM 881 C ARG A 61 0.155 5.380 2.738 1.00 0.00 C ATOM 882 O ARG A 61 -0.937 4.992 2.323 1.00 0.00 O ATOM 883 CB ARG A 61 1.592 3.731 1.518 1.00 0.00 C ATOM 884 CG ARG A 61 2.915 3.445 0.827 1.00 0.00 C ATOM 885 CD ARG A 61 3.024 4.162 -0.508 1.00 0.00 C ATOM 886 NE ARG A 61 2.481 3.365 -1.603 1.00 0.00 N ATOM 887 CZ ARG A 61 2.543 3.732 -2.878 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.100 4.888 -3.212 1.00 0.00 N ATOM 889 NH2 ARG A 61 2.046 2.944 -3.821 1.00 0.00 N ATOM 0 H ARG A 61 3.084 4.908 3.144 1.00 0.00 H new ATOM 0 HA ARG A 61 1.328 5.802 1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.516 3.114 2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.774 3.439 0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.736 3.754 1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.019 2.371 0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.493 5.112 -0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.070 4.392 -0.711 1.00 0.00 H new ATOM 0 HE ARG A 61 2.030 2.479 -1.377 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.482 5.498 -2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.146 5.168 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.615 2.055 -3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.094 3.227 -4.800 1.00 0.00 H new ATOM 903 N GLY A 62 0.317 5.977 3.914 1.00 0.00 N ATOM 904 CA GLY A 62 -0.809 6.211 4.793 1.00 0.00 C ATOM 905 C GLY A 62 -1.021 5.079 5.776 1.00 0.00 C ATOM 906 O GLY A 62 -2.029 5.043 6.482 1.00 0.00 O ATOM 0 H GLY A 62 1.214 6.304 4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.651 7.140 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.711 6.343 4.196 1.00 0.00 H new ATOM 910 N ILE A 63 -0.072 4.151 5.822 1.00 0.00 N ATOM 911 CA ILE A 63 -0.159 3.013 6.726 1.00 0.00 C ATOM 912 C ILE A 63 0.683 3.264 7.973 1.00 0.00 C ATOM 913 O ILE A 63 1.906 3.122 7.949 1.00 0.00 O ATOM 914 CB ILE A 63 0.325 1.733 6.010 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.508 1.499 4.750 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.249 0.525 6.932 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.088 0.474 3.810 1.00 0.00 C ATOM 0 H ILE A 63 0.767 4.166 5.242 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.199 2.881 7.026 1.00 0.00 H new ATOM 0 HB ILE A 63 1.369 1.869 5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.507 1.175 5.041 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.621 2.444 4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.596 -0.361 6.400 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.879 0.694 7.806 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.782 0.376 7.252 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.557 0.361 2.939 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.076 0.805 3.489 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.176 -0.483 4.324 1.00 0.00 H new ATOM 929 N THR A 64 0.021 3.649 9.059 1.00 0.00 N ATOM 930 CA THR A 64 0.713 3.933 10.313 1.00 0.00 C ATOM 931 C THR A 64 0.892 2.673 11.151 1.00 0.00 C ATOM 932 O THR A 64 1.718 2.641 12.063 1.00 0.00 O ATOM 933 CB THR A 64 -0.042 4.997 11.108 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.362 4.569 11.395 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.129 6.327 10.391 1.00 0.00 C ATOM 0 H THR A 64 -0.991 3.772 9.097 1.00 0.00 H new ATOM 0 HA THR A 64 1.705 4.312 10.066 1.00 0.00 H new ATOM 0 HB THR A 64 0.531 5.136 12.025 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.827 5.264 11.906 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.677 7.038 11.009 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.876 6.707 10.205 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.648 6.195 9.442 1.00 0.00 H new ATOM 943 N GLU A 65 0.136 1.630 10.831 1.00 0.00 N ATOM 944 CA GLU A 65 0.239 0.368 11.549 1.00 0.00 C ATOM 945 C GLU A 65 1.005 -0.637 10.704 1.00 0.00 C ATOM 946 O GLU A 65 0.896 -0.631 9.479 1.00 0.00 O ATOM 947 CB GLU A 65 -1.152 -0.174 11.883 1.00 0.00 C ATOM 948 CG GLU A 65 -1.935 0.709 12.841 1.00 0.00 C ATOM 949 CD GLU A 65 -2.970 -0.065 13.634 1.00 0.00 C ATOM 950 OE1 GLU A 65 -2.985 -1.309 13.536 1.00 0.00 O ATOM 951 OE2 GLU A 65 -3.765 0.575 14.354 1.00 0.00 O ATOM 0 H GLU A 65 -0.554 1.634 10.080 1.00 0.00 H new ATOM 0 HA GLU A 65 0.775 0.535 12.484 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.720 -0.287 10.960 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.051 -1.168 12.319 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.243 1.194 13.530 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.431 1.499 12.278 1.00 0.00 H new ATOM 958 N PRO A 66 1.801 -1.507 11.333 1.00 0.00 N ATOM 959 CA PRO A 66 2.585 -2.499 10.600 1.00 0.00 C ATOM 960 C PRO A 66 1.698 -3.404 9.750 1.00 0.00 C ATOM 961 O PRO A 66 0.778 -4.047 10.255 1.00 0.00 O ATOM 962 CB PRO A 66 3.306 -3.291 11.698 1.00 0.00 C ATOM 963 CG PRO A 66 2.570 -2.977 12.960 1.00 0.00 C ATOM 964 CD PRO A 66 2.011 -1.592 12.784 1.00 0.00 C ATOM 0 HA PRO A 66 3.277 -2.039 9.895 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.288 -4.360 11.488 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.353 -2.998 11.771 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.773 -3.699 13.136 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.237 -3.022 13.821 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.080 -1.458 13.336 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.704 -0.828 13.138 1.00 0.00 H new ATOM 972 N GLU A 67 1.984 -3.434 8.452 1.00 0.00 N ATOM 973 CA GLU A 67 1.223 -4.241 7.509 1.00 0.00 C ATOM 974 C GLU A 67 2.144 -5.177 6.732 1.00 0.00 C ATOM 975 O GLU A 67 3.367 -5.038 6.780 1.00 0.00 O ATOM 976 CB GLU A 67 0.456 -3.335 6.542 1.00 0.00 C ATOM 977 CG GLU A 67 -0.543 -2.419 7.230 1.00 0.00 C ATOM 978 CD GLU A 67 -1.606 -3.182 7.994 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.766 -4.394 7.735 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.276 -2.571 8.852 1.00 0.00 O ATOM 0 H GLU A 67 2.745 -2.903 8.028 1.00 0.00 H new ATOM 0 HA GLU A 67 0.512 -4.847 8.070 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.168 -2.728 5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.071 -3.955 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -0.012 -1.759 7.916 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -1.022 -1.785 6.484 1.00 0.00 H new ATOM 987 N ARG A 68 1.554 -6.137 6.027 1.00 0.00 N ATOM 988 CA ARG A 68 2.320 -7.107 5.251 1.00 0.00 C ATOM 989 C ARG A 68 2.959 -6.466 4.020 1.00 0.00 C ATOM 990 O ARG A 68 2.332 -5.692 3.297 1.00 0.00 O ATOM 991 CB ARG A 68 1.420 -8.272 4.840 1.00 0.00 C ATOM 992 CG ARG A 68 0.289 -7.870 3.908 1.00 0.00 C ATOM 993 CD ARG A 68 -0.758 -8.967 3.802 1.00 0.00 C ATOM 994 NE ARG A 68 -1.782 -8.655 2.808 1.00 0.00 N ATOM 995 CZ ARG A 68 -1.653 -8.914 1.510 1.00 0.00 C ATOM 996 NH1 ARG A 68 -0.545 -9.481 1.053 1.00 0.00 N ATOM 997 NH2 ARG A 68 -2.631 -8.609 0.670 1.00 0.00 N ATOM 0 H ARG A 68 0.543 -6.264 5.977 1.00 0.00 H new ATOM 0 HA ARG A 68 3.127 -7.481 5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.027 -9.034 4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 68 0.997 -8.726 5.736 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.177 -6.954 4.272 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.691 -7.652 2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -0.272 -9.907 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.229 -9.113 4.774 1.00 0.00 H new ATOM 0 HE ARG A 68 -2.644 -8.214 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 68 0.209 -9.719 1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -0.447 -9.679 0.057 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.486 -8.174 1.018 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -2.529 -8.809 -0.325 1.00 0.00 H new ATOM 1011 N VAL A 69 4.218 -6.826 3.799 1.00 0.00 N ATOM 1012 CA VAL A 69 5.001 -6.337 2.668 1.00 0.00 C ATOM 1013 C VAL A 69 5.973 -7.409 2.201 1.00 0.00 C ATOM 1014 O VAL A 69 6.017 -8.504 2.761 1.00 0.00 O ATOM 1015 CB VAL A 69 5.808 -5.082 3.033 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.874 -3.935 3.384 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.776 -5.381 4.172 1.00 0.00 C ATOM 0 H VAL A 69 4.729 -7.470 4.403 1.00 0.00 H new ATOM 0 HA VAL A 69 4.295 -6.087 1.876 1.00 0.00 H new ATOM 0 HB VAL A 69 6.398 -4.780 2.168 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.461 -3.053 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.236 -3.710 2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.254 -4.218 4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.339 -4.480 4.417 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.217 -5.709 5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.465 -6.168 3.866 1.00 0.00 H new ATOM 1027 N CYS A 70 6.771 -7.082 1.192 1.00 0.00 N ATOM 1028 CA CYS A 70 7.764 -8.006 0.675 1.00 0.00 C ATOM 1029 C CYS A 70 9.120 -7.692 1.293 1.00 0.00 C ATOM 1030 O CYS A 70 9.200 -6.983 2.297 1.00 0.00 O ATOM 1031 CB CYS A 70 7.833 -7.934 -0.851 1.00 0.00 C ATOM 1032 SG CYS A 70 8.965 -6.685 -1.495 1.00 0.00 S ATOM 0 H CYS A 70 6.747 -6.180 0.716 1.00 0.00 H new ATOM 0 HA CYS A 70 7.477 -9.022 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.133 -8.909 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.834 -7.733 -1.238 1.00 0.00 H new ATOM 0 HG CYS A 70 8.379 -5.525 -1.490 1.00 0.00 H new ATOM 1038 N ASP A 71 10.180 -8.227 0.713 1.00 0.00 N ATOM 1039 CA ASP A 71 11.522 -7.996 1.246 1.00 0.00 C ATOM 1040 C ASP A 71 12.091 -6.636 0.833 1.00 0.00 C ATOM 1041 O ASP A 71 12.680 -5.935 1.655 1.00 0.00 O ATOM 1042 CB ASP A 71 12.470 -9.120 0.822 1.00 0.00 C ATOM 1043 CG ASP A 71 12.066 -10.465 1.391 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.191 -10.496 2.282 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.622 -11.490 0.945 1.00 0.00 O ATOM 0 H ASP A 71 10.145 -8.818 -0.117 1.00 0.00 H new ATOM 0 HA ASP A 71 11.434 -7.991 2.332 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.492 -9.181 -0.266 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.482 -8.880 1.148 1.00 0.00 H new ATOM 1050 N ALA A 72 11.930 -6.266 -0.432 1.00 0.00 N ATOM 1051 CA ALA A 72 12.450 -4.989 -0.918 1.00 0.00 C ATOM 1052 C ALA A 72 11.725 -3.802 -0.286 1.00 0.00 C ATOM 1053 O ALA A 72 12.359 -2.849 0.171 1.00 0.00 O ATOM 1054 CB ALA A 72 12.355 -4.919 -2.434 1.00 0.00 C ATOM 0 H ALA A 72 11.448 -6.825 -1.136 1.00 0.00 H new ATOM 0 HA ALA A 72 13.498 -4.930 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.746 -3.962 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 72 12.938 -5.729 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.313 -5.016 -2.738 1.00 0.00 H new ATOM 1060 N CYS A 73 10.401 -3.865 -0.255 1.00 0.00 N ATOM 1061 CA CYS A 73 9.599 -2.797 0.330 1.00 0.00 C ATOM 1062 C CYS A 73 9.895 -2.667 1.815 1.00 0.00 C ATOM 1063 O CYS A 73 10.025 -1.559 2.334 1.00 0.00 O ATOM 1064 CB CYS A 73 8.115 -3.073 0.108 1.00 0.00 C ATOM 1065 SG CYS A 73 7.690 -3.373 -1.622 1.00 0.00 S ATOM 0 H CYS A 73 9.859 -4.644 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 73 9.858 -1.858 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.822 -3.939 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.537 -2.225 0.474 1.00 0.00 H new ATOM 0 HG CYS A 73 8.742 -3.790 -2.261 1.00 0.00 H new ATOM 1071 N TYR A 74 10.028 -3.797 2.493 1.00 0.00 N ATOM 1072 CA TYR A 74 10.341 -3.780 3.910 1.00 0.00 C ATOM 1073 C TYR A 74 11.627 -2.994 4.127 1.00 0.00 C ATOM 1074 O TYR A 74 11.760 -2.244 5.092 1.00 0.00 O ATOM 1075 CB TYR A 74 10.492 -5.207 4.449 1.00 0.00 C ATOM 1076 CG TYR A 74 10.792 -5.271 5.932 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.767 -5.249 6.871 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.100 -5.356 6.390 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.041 -5.310 8.225 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.380 -5.416 7.742 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.348 -5.393 8.655 1.00 0.00 C ATOM 1082 OH TYR A 74 11.623 -5.452 10.002 1.00 0.00 O ATOM 0 H TYR A 74 9.925 -4.728 2.088 1.00 0.00 H new ATOM 0 HA TYR A 74 9.525 -3.301 4.451 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.574 -5.760 4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.292 -5.709 3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.742 -5.183 6.538 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.912 -5.376 5.678 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.234 -5.293 8.943 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.403 -5.481 8.082 1.00 0.00 H new ATOM 0 HH TYR A 74 12.592 -5.509 10.136 1.00 0.00 H new ATOM 1092 N LEU A 75 12.571 -3.181 3.208 1.00 0.00 N ATOM 1093 CA LEU A 75 13.862 -2.505 3.264 1.00 0.00 C ATOM 1094 C LEU A 75 13.766 -1.022 2.910 1.00 0.00 C ATOM 1095 O LEU A 75 14.206 -0.164 3.674 1.00 0.00 O ATOM 1096 CB LEU A 75 14.840 -3.189 2.315 1.00 0.00 C ATOM 1097 CG LEU A 75 15.434 -4.502 2.827 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.234 -5.186 1.729 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.308 -4.247 4.045 1.00 0.00 C ATOM 0 H LEU A 75 12.462 -3.803 2.407 1.00 0.00 H new ATOM 0 HA LEU A 75 14.216 -2.573 4.293 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.330 -3.383 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.656 -2.499 2.100 1.00 0.00 H new ATOM 0 HG LEU A 75 14.618 -5.163 3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.650 -6.119 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.582 -5.398 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 75 17.044 -4.532 1.408 1.00 0.00 H new ATOM 0 HD21 LEU A 75 16.724 -5.191 4.398 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.120 -3.571 3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 75 15.708 -3.796 4.836 1.00 0.00 H new ATOM 1111 N ALA A 76 13.207 -0.726 1.739 1.00 0.00 N ATOM 1112 CA ALA A 76 13.084 0.659 1.288 1.00 0.00 C ATOM 1113 C ALA A 76 12.488 1.521 2.389 1.00 0.00 C ATOM 1114 O ALA A 76 13.021 2.581 2.715 1.00 0.00 O ATOM 1115 CB ALA A 76 12.248 0.743 0.020 1.00 0.00 C ATOM 0 H ALA A 76 12.835 -1.419 1.090 1.00 0.00 H new ATOM 0 HA ALA A 76 14.080 1.037 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.170 1.783 -0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.723 0.158 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.251 0.348 0.215 1.00 0.00 H new ATOM 1121 N LEU A 77 11.405 1.049 2.988 1.00 0.00 N ATOM 1122 CA LEU A 77 10.786 1.777 4.082 1.00 0.00 C ATOM 1123 C LEU A 77 11.755 1.797 5.256 1.00 0.00 C ATOM 1124 O LEU A 77 11.931 2.813 5.931 1.00 0.00 O ATOM 1125 CB LEU A 77 9.466 1.117 4.480 1.00 0.00 C ATOM 1126 CG LEU A 77 8.381 1.136 3.398 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.196 0.283 3.815 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.934 2.564 3.110 1.00 0.00 C ATOM 0 H LEU A 77 10.942 0.175 2.738 1.00 0.00 H new ATOM 0 HA LEU A 77 10.565 2.799 3.773 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.664 0.082 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.081 1.617 5.369 1.00 0.00 H new ATOM 0 HG LEU A 77 8.803 0.717 2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.436 0.309 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.524 -0.745 3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.776 0.672 4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.163 2.556 2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.532 3.010 4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.786 3.149 2.765 1.00 0.00 H new