USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=20 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 -157:sc= 1.01 USER MOD Set 1.2: A 43 CYS SG : rot -95:sc= -1.39 USER MOD Set 1.3: A 70 CYS SG : rot -80:sc= 1.14 USER MOD Set 1.4: A 73 CYS SG : rot -30:sc= -1.21 USER MOD Set 2.1: A 32 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 24 CYS SG : rot -141:sc= -0.6 USER MOD Set 3.2: A 27 CYS SG : rot -99:sc= -0.618 USER MOD Set 3.3: A 29 CYS SG : rot -100:sc= -0.976! USER MOD Set 3.4: A 48 CYS SG : rot -146:sc= 1.24 USER MOD Set 3.5: A 51 CYS SG : rot -140:sc= 1.11 USER MOD Single : A 25 ASN : amide:sc= -1.97! C(o=-2!,f=-3!) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.000761 USER MOD Single : A 38 HIS : no HE2:sc= -0.284 X(o=-0.28,f=-0.54) USER MOD Single : A 39 HIS :FLIP no HE2:sc= -1.29 F(o=-2.4!,f=-1.3) USER MOD Single : A 42 ASN : amide:sc= -20.1! C(o=-20!,f=-24!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -84:sc= 0.911 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.0848 F(o=-0.44,f=0.085) USER MOD Single : A 60 MET CE :methyl 165:sc= -0.0128 (180deg=-0.259) 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 2.490 -11.963 -13.383 1.00 0.00 N ATOM 296 CA ALA A 21 3.488 -12.283 -12.369 1.00 0.00 C ATOM 297 C ALA A 21 3.407 -13.756 -11.977 1.00 0.00 C ATOM 298 O ALA A 21 2.917 -14.100 -10.900 1.00 0.00 O ATOM 299 CB ALA A 21 3.301 -11.398 -11.147 1.00 0.00 C ATOM 0 HA ALA A 21 4.476 -12.095 -12.789 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.053 -11.648 -10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.409 -10.352 -11.435 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.307 -11.558 -10.730 1.00 0.00 H new ATOM 305 N PRO A 22 3.890 -14.646 -12.858 1.00 0.00 N ATOM 306 CA PRO A 22 3.879 -16.094 -12.623 1.00 0.00 C ATOM 307 C PRO A 22 4.963 -16.544 -11.650 1.00 0.00 C ATOM 308 O PRO A 22 4.959 -17.679 -11.173 1.00 0.00 O ATOM 309 CB PRO A 22 4.146 -16.665 -14.012 1.00 0.00 C ATOM 310 CG PRO A 22 4.966 -15.627 -14.693 1.00 0.00 C ATOM 311 CD PRO A 22 4.487 -14.301 -14.163 1.00 0.00 C ATOM 0 HA PRO A 22 2.945 -16.426 -12.171 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.677 -17.615 -13.955 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.216 -16.851 -14.549 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.026 -15.770 -14.485 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.843 -15.681 -15.775 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.308 -13.592 -14.054 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.757 -13.843 -14.830 1.00 0.00 H new ATOM 319 N ALA A 23 5.883 -15.637 -11.360 1.00 0.00 N ATOM 320 CA ALA A 23 6.978 -15.919 -10.439 1.00 0.00 C ATOM 321 C ALA A 23 7.163 -14.765 -9.464 1.00 0.00 C ATOM 322 O ALA A 23 6.776 -13.632 -9.753 1.00 0.00 O ATOM 323 CB ALA A 23 8.264 -16.180 -11.207 1.00 0.00 C ATOM 0 H ALA A 23 5.895 -14.695 -11.750 1.00 0.00 H new ATOM 0 HA ALA A 23 6.729 -16.814 -9.869 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.071 -16.389 -10.505 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.126 -17.037 -11.867 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.518 -15.302 -11.801 1.00 0.00 H new ATOM 329 N CYS A 24 7.734 -15.052 -8.297 1.00 0.00 N ATOM 330 CA CYS A 24 7.942 -14.034 -7.275 1.00 0.00 C ATOM 331 C CYS A 24 8.836 -12.906 -7.773 1.00 0.00 C ATOM 332 O CYS A 24 9.977 -13.130 -8.178 1.00 0.00 O ATOM 333 CB CYS A 24 8.559 -14.667 -6.032 1.00 0.00 C ATOM 334 SG CYS A 24 8.016 -13.919 -4.483 1.00 0.00 S ATOM 0 H CYS A 24 8.061 -15.983 -8.037 1.00 0.00 H new ATOM 0 HA CYS A 24 6.969 -13.607 -7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.313 -15.729 -6.017 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.644 -14.592 -6.099 1.00 0.00 H new ATOM 0 HG CYS A 24 9.017 -13.857 -3.656 1.00 0.00 H new ATOM 340 N ASN A 25 8.310 -11.690 -7.716 1.00 0.00 N ATOM 341 CA ASN A 25 9.047 -10.507 -8.133 1.00 0.00 C ATOM 342 C ASN A 25 10.298 -10.314 -7.278 1.00 0.00 C ATOM 343 O ASN A 25 11.269 -9.696 -7.714 1.00 0.00 O ATOM 344 CB ASN A 25 8.149 -9.271 -8.039 1.00 0.00 C ATOM 345 CG ASN A 25 7.066 -9.264 -9.100 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.899 -9.529 -8.813 1.00 0.00 O ATOM 347 ND2 ASN A 25 7.447 -8.959 -10.334 1.00 0.00 N ATOM 0 H ASN A 25 7.366 -11.497 -7.381 1.00 0.00 H new ATOM 0 HA ASN A 25 9.360 -10.645 -9.168 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.688 -9.234 -7.052 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.759 -8.373 -8.140 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.761 -8.938 -11.089 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.425 -8.746 -10.528 1.00 0.00 H new ATOM 354 N GLY A 26 10.256 -10.818 -6.048 1.00 0.00 N ATOM 355 CA GLY A 26 11.381 -10.659 -5.143 1.00 0.00 C ATOM 356 C GLY A 26 12.439 -11.743 -5.267 1.00 0.00 C ATOM 357 O GLY A 26 13.615 -11.440 -5.471 1.00 0.00 O ATOM 0 H GLY A 26 9.465 -11.333 -5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.846 -9.690 -5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.009 -10.645 -4.118 1.00 0.00 H new ATOM 361 N CYS A 27 12.041 -13.002 -5.109 1.00 0.00 N ATOM 362 CA CYS A 27 12.994 -14.107 -5.173 1.00 0.00 C ATOM 363 C CYS A 27 12.906 -14.887 -6.483 1.00 0.00 C ATOM 364 O CYS A 27 13.707 -15.791 -6.721 1.00 0.00 O ATOM 365 CB CYS A 27 12.788 -15.054 -3.990 1.00 0.00 C ATOM 366 SG CYS A 27 11.253 -16.005 -4.063 1.00 0.00 S ATOM 0 H CYS A 27 11.075 -13.282 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 27 13.990 -13.667 -5.125 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.629 -15.746 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.799 -14.473 -3.068 1.00 0.00 H new ATOM 0 HG CYS A 27 10.359 -15.445 -3.303 1.00 0.00 H new ATOM 372 N GLY A 28 11.960 -14.530 -7.342 1.00 0.00 N ATOM 373 CA GLY A 28 11.837 -15.211 -8.619 1.00 0.00 C ATOM 374 C GLY A 28 11.309 -16.632 -8.506 1.00 0.00 C ATOM 375 O GLY A 28 11.339 -17.381 -9.483 1.00 0.00 O ATOM 0 H GLY A 28 11.280 -13.787 -7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.173 -14.636 -9.265 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.813 -15.233 -9.104 1.00 0.00 H new ATOM 379 N CYS A 29 10.821 -17.012 -7.329 1.00 0.00 N ATOM 380 CA CYS A 29 10.290 -18.359 -7.142 1.00 0.00 C ATOM 381 C CYS A 29 8.961 -18.508 -7.872 1.00 0.00 C ATOM 382 O CYS A 29 8.169 -17.568 -7.946 1.00 0.00 O ATOM 383 CB CYS A 29 10.122 -18.690 -5.657 1.00 0.00 C ATOM 384 SG CYS A 29 8.650 -17.971 -4.893 1.00 0.00 S ATOM 0 H CYS A 29 10.782 -16.417 -6.502 1.00 0.00 H new ATOM 0 HA CYS A 29 11.007 -19.064 -7.563 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.084 -19.773 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.003 -18.342 -5.118 1.00 0.00 H new ATOM 0 HG CYS A 29 8.982 -16.901 -4.234 1.00 0.00 H new ATOM 390 N VAL A 30 8.735 -19.691 -8.432 1.00 0.00 N ATOM 391 CA VAL A 30 7.515 -19.963 -9.183 1.00 0.00 C ATOM 392 C VAL A 30 6.350 -20.307 -8.264 1.00 0.00 C ATOM 393 O VAL A 30 6.502 -21.062 -7.305 1.00 0.00 O ATOM 394 CB VAL A 30 7.708 -21.123 -10.173 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.840 -20.925 -11.405 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.174 -21.271 -10.556 1.00 0.00 C ATOM 0 H VAL A 30 9.382 -20.478 -8.380 1.00 0.00 H new ATOM 0 HA VAL A 30 7.288 -19.048 -9.730 1.00 0.00 H new ATOM 0 HB VAL A 30 7.396 -22.046 -9.683 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.991 -21.756 -12.094 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.792 -20.885 -11.109 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.114 -19.992 -11.897 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.285 -22.098 -11.257 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.523 -20.350 -11.023 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.765 -21.471 -9.662 1.00 0.00 H new ATOM 406 N PHE A 31 5.185 -19.756 -8.573 1.00 0.00 N ATOM 407 CA PHE A 31 3.988 -20.013 -7.782 1.00 0.00 C ATOM 408 C PHE A 31 3.337 -21.320 -8.223 1.00 0.00 C ATOM 409 O PHE A 31 3.185 -21.591 -9.415 1.00 0.00 O ATOM 410 CB PHE A 31 2.991 -18.861 -7.919 1.00 0.00 C ATOM 411 CG PHE A 31 3.531 -17.540 -7.452 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.566 -17.227 -6.103 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.003 -16.608 -8.364 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.060 -16.011 -5.671 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.499 -15.392 -7.938 1.00 0.00 C ATOM 416 CZ PHE A 31 4.528 -15.092 -6.590 1.00 0.00 C ATOM 0 H PHE A 31 5.042 -19.129 -9.365 1.00 0.00 H new ATOM 0 HA PHE A 31 4.280 -20.095 -6.735 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.692 -18.773 -8.963 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.093 -19.099 -7.349 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.203 -17.942 -5.380 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.982 -16.836 -9.419 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.080 -15.779 -4.616 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.864 -14.675 -8.659 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.916 -14.141 -6.255 1.00 0.00 H new ATOM 426 N THR A 32 2.964 -22.125 -7.236 1.00 0.00 N ATOM 427 CA THR A 32 2.334 -23.417 -7.484 1.00 0.00 C ATOM 428 C THR A 32 1.013 -23.543 -6.729 1.00 0.00 C ATOM 429 O THR A 32 0.660 -22.684 -5.921 1.00 0.00 O ATOM 430 CB THR A 32 3.280 -24.549 -7.083 1.00 0.00 C ATOM 431 OG1 THR A 32 3.414 -24.618 -5.674 1.00 0.00 O ATOM 432 CG2 THR A 32 4.666 -24.403 -7.673 1.00 0.00 C ATOM 0 H THR A 32 3.088 -21.904 -6.248 1.00 0.00 H new ATOM 0 HA THR A 32 2.121 -23.489 -8.550 1.00 0.00 H new ATOM 0 HB THR A 32 2.828 -25.459 -7.478 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.022 -25.350 -5.439 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.288 -25.238 -7.351 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.600 -24.399 -8.761 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.109 -23.467 -7.333 1.00 0.00 H new ATOM 440 N THR A 33 0.287 -24.621 -7.009 1.00 0.00 N ATOM 441 CA THR A 33 -1.003 -24.877 -6.372 1.00 0.00 C ATOM 442 C THR A 33 -0.923 -24.762 -4.851 1.00 0.00 C ATOM 443 O THR A 33 -1.835 -24.228 -4.220 1.00 0.00 O ATOM 444 CB THR A 33 -1.508 -26.269 -6.754 1.00 0.00 C ATOM 445 OG1 THR A 33 -0.634 -27.272 -6.266 1.00 0.00 O ATOM 446 CG2 THR A 33 -1.648 -26.468 -8.247 1.00 0.00 C ATOM 0 H THR A 33 0.572 -25.337 -7.678 1.00 0.00 H new ATOM 0 HA THR A 33 -1.699 -24.118 -6.729 1.00 0.00 H new ATOM 0 HB THR A 33 -2.496 -26.351 -6.300 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.975 -28.155 -6.519 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.010 -27.476 -8.447 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.356 -25.742 -8.646 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.678 -26.329 -8.725 1.00 0.00 H new ATOM 454 N THR A 34 0.152 -25.272 -4.259 1.00 0.00 N ATOM 455 CA THR A 34 0.302 -25.219 -2.808 1.00 0.00 C ATOM 456 C THR A 34 0.691 -23.819 -2.343 1.00 0.00 C ATOM 457 O THR A 34 0.402 -23.439 -1.209 1.00 0.00 O ATOM 458 CB THR A 34 1.337 -26.240 -2.334 1.00 0.00 C ATOM 459 OG1 THR A 34 2.629 -25.904 -2.807 1.00 0.00 O ATOM 460 CG2 THR A 34 1.036 -27.652 -2.787 1.00 0.00 C ATOM 0 H THR A 34 0.923 -25.721 -4.753 1.00 0.00 H new ATOM 0 HA THR A 34 -0.663 -25.468 -2.367 1.00 0.00 H new ATOM 0 HB THR A 34 1.295 -26.207 -1.245 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.276 -26.569 -2.491 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.809 -28.325 -2.417 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.067 -27.961 -2.395 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.015 -27.688 -3.876 1.00 0.00 H new ATOM 468 N VAL A 35 1.340 -23.050 -3.207 1.00 0.00 N ATOM 469 CA VAL A 35 1.743 -21.700 -2.842 1.00 0.00 C ATOM 470 C VAL A 35 0.702 -20.678 -3.264 1.00 0.00 C ATOM 471 O VAL A 35 0.480 -20.442 -4.452 1.00 0.00 O ATOM 472 CB VAL A 35 3.084 -21.307 -3.481 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.354 -19.824 -3.284 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.222 -22.135 -2.910 1.00 0.00 C ATOM 0 H VAL A 35 1.596 -23.333 -4.153 1.00 0.00 H new ATOM 0 HA VAL A 35 1.846 -21.701 -1.757 1.00 0.00 H new ATOM 0 HB VAL A 35 3.021 -21.510 -4.550 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.308 -19.564 -3.743 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.557 -19.244 -3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.391 -19.599 -2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.160 -21.837 -3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.286 -21.972 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.038 -23.191 -3.106 1.00 0.00 H new ATOM 484 N ARG A 36 0.084 -20.066 -2.270 1.00 0.00 N ATOM 485 CA ARG A 36 -0.926 -19.045 -2.500 1.00 0.00 C ATOM 486 C ARG A 36 -0.268 -17.754 -2.970 1.00 0.00 C ATOM 487 O ARG A 36 0.826 -17.402 -2.527 1.00 0.00 O ATOM 488 CB ARG A 36 -1.726 -18.788 -1.221 1.00 0.00 C ATOM 489 CG ARG A 36 -2.534 -19.991 -0.755 1.00 0.00 C ATOM 490 CD ARG A 36 -3.415 -19.646 0.435 1.00 0.00 C ATOM 491 NE ARG A 36 -2.642 -19.107 1.552 1.00 0.00 N ATOM 492 CZ ARG A 36 -3.102 -19.037 2.797 1.00 0.00 C ATOM 493 NH1 ARG A 36 -4.319 -19.476 3.083 1.00 0.00 N ATOM 494 NH2 ARG A 36 -2.343 -18.529 3.759 1.00 0.00 N ATOM 0 H ARG A 36 0.266 -20.260 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.607 -19.399 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.040 -18.492 -0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.402 -17.949 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.154 -20.353 -1.575 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.858 -20.802 -0.485 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.167 -18.918 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.949 -20.538 0.761 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.699 -18.766 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.906 -19.869 2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.669 -19.421 4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.405 -18.191 3.544 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.698 -18.476 4.714 1.00 0.00 H new ATOM 508 N ARG A 37 -0.943 -17.055 -3.872 1.00 0.00 N ATOM 509 CA ARG A 37 -0.431 -15.805 -4.413 1.00 0.00 C ATOM 510 C ARG A 37 -0.817 -14.634 -3.517 1.00 0.00 C ATOM 511 O ARG A 37 -1.917 -14.602 -2.965 1.00 0.00 O ATOM 512 CB ARG A 37 -0.969 -15.592 -5.826 1.00 0.00 C ATOM 513 CG ARG A 37 -0.307 -14.444 -6.562 1.00 0.00 C ATOM 514 CD ARG A 37 -0.911 -14.249 -7.940 1.00 0.00 C ATOM 515 NE ARG A 37 -0.670 -15.398 -8.810 1.00 0.00 N ATOM 516 CZ ARG A 37 -1.461 -16.466 -8.865 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.550 -16.532 -8.110 1.00 0.00 N ATOM 518 NH2 ARG A 37 -1.164 -17.469 -9.679 1.00 0.00 N ATOM 0 H ARG A 37 -1.850 -17.334 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 37 0.657 -15.860 -4.452 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.831 -16.508 -6.400 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.042 -15.408 -5.773 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.415 -13.527 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.762 -14.638 -6.655 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.984 -14.084 -7.846 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.490 -13.353 -8.397 1.00 0.00 H new ATOM 0 HE ARG A 37 0.154 -15.380 -9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.784 -15.762 -7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.153 -17.353 -8.156 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.329 -17.422 -10.263 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.770 -18.288 -9.721 1.00 0.00 H new ATOM 532 N HIS A 38 0.092 -13.675 -3.368 1.00 0.00 N ATOM 533 CA HIS A 38 -0.166 -12.512 -2.527 1.00 0.00 C ATOM 534 C HIS A 38 0.458 -11.246 -3.111 1.00 0.00 C ATOM 535 O HIS A 38 1.240 -11.305 -4.059 1.00 0.00 O ATOM 536 CB HIS A 38 0.367 -12.753 -1.115 1.00 0.00 C ATOM 537 CG HIS A 38 -0.228 -13.955 -0.449 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.550 -14.021 -0.058 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.323 -15.143 -0.105 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.785 -15.198 0.495 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.666 -15.897 0.479 1.00 0.00 N ATOM 0 H HIS A 38 1.008 -13.680 -3.816 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.245 -12.366 -2.486 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.450 -12.871 -1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.167 -11.873 -0.504 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -2.238 -13.278 -0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.349 -15.442 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.732 -15.531 0.893 1.00 0.00 H new ATOM 550 N HIS A 39 0.093 -10.105 -2.541 1.00 0.00 N ATOM 551 CA HIS A 39 0.602 -8.818 -3.008 1.00 0.00 C ATOM 552 C HIS A 39 1.167 -7.989 -1.859 1.00 0.00 C ATOM 553 O HIS A 39 0.655 -8.035 -0.740 1.00 0.00 O ATOM 554 CB HIS A 39 -0.513 -8.034 -3.702 1.00 0.00 C ATOM 555 CG HIS A 39 -1.126 -8.756 -4.863 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.288 -9.445 -4.964 1.00 0.00 N flip ATOM 557 CD2 HIS A 39 -0.536 -8.818 -6.108 1.00 0.00 C flip ATOM 558 CE1 HIS A 39 -2.376 -9.906 -6.256 1.00 0.00 C flip ATOM 559 NE2 HIS A 39 -1.308 -9.513 -6.924 1.00 0.00 N flip ATOM 0 H HIS A 39 -0.553 -10.042 -1.755 1.00 0.00 H new ATOM 0 HA HIS A 39 1.408 -9.017 -3.714 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.292 -7.807 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.113 -7.081 -4.049 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.970 -9.594 -4.220 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.409 -8.369 -6.374 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.187 -10.494 -6.659 1.00 0.00 H new ATOM 568 N CYS A 40 2.202 -7.204 -2.152 1.00 0.00 N ATOM 569 CA CYS A 40 2.825 -6.325 -1.168 1.00 0.00 C ATOM 570 C CYS A 40 2.132 -4.962 -1.215 1.00 0.00 C ATOM 571 O CYS A 40 1.798 -4.461 -2.288 1.00 0.00 O ATOM 572 CB CYS A 40 4.318 -6.180 -1.479 1.00 0.00 C ATOM 573 SG CYS A 40 5.172 -4.942 -0.480 1.00 0.00 S ATOM 0 H CYS A 40 2.631 -7.160 -3.077 1.00 0.00 H new ATOM 0 HA CYS A 40 2.721 -6.747 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.803 -7.145 -1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.434 -5.922 -2.532 1.00 0.00 H new ATOM 0 HG CYS A 40 6.244 -4.547 -1.101 1.00 0.00 H new ATOM 579 N ARG A 41 1.879 -4.388 -0.040 1.00 0.00 N ATOM 580 CA ARG A 41 1.179 -3.107 0.066 1.00 0.00 C ATOM 581 C ARG A 41 2.040 -1.922 -0.370 1.00 0.00 C ATOM 582 O ARG A 41 1.553 -0.794 -0.456 1.00 0.00 O ATOM 583 CB ARG A 41 0.703 -2.893 1.504 1.00 0.00 C ATOM 584 CG ARG A 41 -0.235 -3.981 2.002 1.00 0.00 C ATOM 585 CD ARG A 41 -1.581 -3.919 1.298 1.00 0.00 C ATOM 586 NE ARG A 41 -2.309 -2.695 1.619 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.554 -2.453 1.225 1.00 0.00 C ATOM 588 NH1 ARG A 41 -4.206 -3.348 0.496 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.148 -1.316 1.560 1.00 0.00 N ATOM 0 H ARG A 41 2.150 -4.792 0.857 1.00 0.00 H new ATOM 0 HA ARG A 41 0.327 -3.154 -0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.571 -2.844 2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.197 -1.930 1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.219 -4.958 1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.380 -3.874 3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.430 -3.979 0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.180 -4.783 1.584 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.835 -1.985 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.751 -4.224 0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.162 -3.161 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.649 -0.626 2.121 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.104 -1.131 1.257 1.00 0.00 H new ATOM 603 N ASN A 42 3.311 -2.175 -0.641 1.00 0.00 N ATOM 604 CA ASN A 42 4.225 -1.118 -1.063 1.00 0.00 C ATOM 605 C ASN A 42 4.442 -1.128 -2.575 1.00 0.00 C ATOM 606 O ASN A 42 3.999 -0.219 -3.277 1.00 0.00 O ATOM 607 CB ASN A 42 5.568 -1.265 -0.344 1.00 0.00 C ATOM 608 CG ASN A 42 5.493 -0.874 1.116 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.036 0.215 1.453 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.949 -1.761 1.991 1.00 0.00 N ATOM 0 H ASN A 42 3.735 -3.100 -0.577 1.00 0.00 H new ATOM 0 HA ASN A 42 3.771 -0.164 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.907 -2.298 -0.423 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.313 -0.646 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.928 -1.550 2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.320 -2.654 1.666 1.00 0.00 H new ATOM 617 N CYS A 43 5.142 -2.139 -3.068 1.00 0.00 N ATOM 618 CA CYS A 43 5.435 -2.236 -4.494 1.00 0.00 C ATOM 619 C CYS A 43 4.226 -2.702 -5.299 1.00 0.00 C ATOM 620 O CYS A 43 4.126 -2.431 -6.496 1.00 0.00 O ATOM 621 CB CYS A 43 6.612 -3.184 -4.728 1.00 0.00 C ATOM 622 SG CYS A 43 6.321 -4.879 -4.172 1.00 0.00 S ATOM 0 H CYS A 43 5.518 -2.903 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 43 5.696 -1.236 -4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.846 -3.198 -5.792 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.489 -2.790 -4.214 1.00 0.00 H new ATOM 0 HG CYS A 43 6.802 -5.031 -2.974 1.00 0.00 H new ATOM 628 N GLY A 44 3.308 -3.395 -4.638 1.00 0.00 N ATOM 629 CA GLY A 44 2.119 -3.872 -5.321 1.00 0.00 C ATOM 630 C GLY A 44 2.414 -5.028 -6.253 1.00 0.00 C ATOM 631 O GLY A 44 1.654 -5.300 -7.180 1.00 0.00 O ATOM 0 H GLY A 44 3.363 -3.635 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.380 -4.183 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.677 -3.054 -5.890 1.00 0.00 H new ATOM 635 N TYR A 45 3.518 -5.716 -5.999 1.00 0.00 N ATOM 636 CA TYR A 45 3.914 -6.856 -6.813 1.00 0.00 C ATOM 637 C TYR A 45 3.489 -8.151 -6.145 1.00 0.00 C ATOM 638 O TYR A 45 3.210 -8.181 -4.947 1.00 0.00 O ATOM 639 CB TYR A 45 5.424 -6.861 -7.050 1.00 0.00 C ATOM 640 CG TYR A 45 5.939 -5.608 -7.719 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.207 -4.983 -8.721 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.155 -5.049 -7.348 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.673 -3.836 -9.335 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.628 -3.903 -7.958 1.00 0.00 C ATOM 645 CZ TYR A 45 6.884 -3.300 -8.950 1.00 0.00 C ATOM 646 OH TYR A 45 7.352 -2.159 -9.560 1.00 0.00 O ATOM 0 H TYR A 45 4.157 -5.504 -5.233 1.00 0.00 H new ATOM 0 HA TYR A 45 3.415 -6.772 -7.779 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.932 -6.987 -6.094 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.683 -7.723 -7.665 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.258 -5.400 -9.025 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.740 -5.517 -6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.092 -3.362 -10.112 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.576 -3.481 -7.659 1.00 0.00 H new ATOM 0 HH TYR A 45 8.218 -1.912 -9.172 1.00 0.00 H new ATOM 656 N VAL A 46 3.426 -9.215 -6.931 1.00 0.00 N ATOM 657 CA VAL A 46 3.019 -10.509 -6.408 1.00 0.00 C ATOM 658 C VAL A 46 4.141 -11.155 -5.603 1.00 0.00 C ATOM 659 O VAL A 46 5.273 -11.269 -6.076 1.00 0.00 O ATOM 660 CB VAL A 46 2.589 -11.468 -7.532 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.228 -12.826 -6.953 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.422 -10.887 -8.320 1.00 0.00 C ATOM 0 H VAL A 46 3.650 -9.208 -7.926 1.00 0.00 H new ATOM 0 HA VAL A 46 2.165 -10.327 -5.756 1.00 0.00 H new ATOM 0 HB VAL A 46 3.426 -11.596 -8.219 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.925 -13.496 -7.758 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.093 -13.244 -6.439 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.406 -12.713 -6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.134 -11.581 -9.109 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.576 -10.727 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.720 -9.937 -8.763 1.00 0.00 H new ATOM 672 N LEU A 47 3.817 -11.585 -4.390 1.00 0.00 N ATOM 673 CA LEU A 47 4.793 -12.233 -3.520 1.00 0.00 C ATOM 674 C LEU A 47 4.210 -13.499 -2.901 1.00 0.00 C ATOM 675 O LEU A 47 3.062 -13.512 -2.459 1.00 0.00 O ATOM 676 CB LEU A 47 5.230 -11.292 -2.389 1.00 0.00 C ATOM 677 CG LEU A 47 6.144 -10.128 -2.786 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.485 -10.639 -3.275 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.489 -9.259 -3.841 1.00 0.00 C ATOM 0 H LEU A 47 2.885 -11.497 -3.985 1.00 0.00 H new ATOM 0 HA LEU A 47 5.656 -12.489 -4.135 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.335 -10.880 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.741 -11.884 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 47 6.312 -9.517 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.117 -9.795 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.968 -11.210 -2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.335 -11.280 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.158 -8.440 -4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.281 -9.858 -4.728 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.556 -8.853 -3.450 1.00 0.00 H new ATOM 691 N CYS A 48 5.017 -14.550 -2.841 1.00 0.00 N ATOM 692 CA CYS A 48 4.585 -15.801 -2.235 1.00 0.00 C ATOM 693 C CYS A 48 4.640 -15.654 -0.721 1.00 0.00 C ATOM 694 O CYS A 48 5.066 -14.613 -0.219 1.00 0.00 O ATOM 695 CB CYS A 48 5.469 -16.966 -2.694 1.00 0.00 C ATOM 696 SG CYS A 48 7.131 -16.952 -1.984 1.00 0.00 S ATOM 0 H CYS A 48 5.970 -14.561 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 48 3.564 -16.021 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.981 -17.904 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.549 -16.942 -3.781 1.00 0.00 H new ATOM 0 HG CYS A 48 7.978 -17.416 -2.854 1.00 0.00 H new ATOM 702 N GLY A 49 4.211 -16.668 0.019 1.00 0.00 N ATOM 703 CA GLY A 49 4.238 -16.567 1.464 1.00 0.00 C ATOM 704 C GLY A 49 5.614 -16.205 1.988 1.00 0.00 C ATOM 705 O GLY A 49 5.763 -15.254 2.754 1.00 0.00 O ATOM 0 H GLY A 49 3.849 -17.548 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.519 -15.815 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.924 -17.516 1.899 1.00 0.00 H new ATOM 709 N ASP A 50 6.613 -16.975 1.572 1.00 0.00 N ATOM 710 CA ASP A 50 7.997 -16.764 1.998 1.00 0.00 C ATOM 711 C ASP A 50 8.500 -15.354 1.705 1.00 0.00 C ATOM 712 O ASP A 50 9.272 -14.787 2.478 1.00 0.00 O ATOM 713 CB ASP A 50 8.909 -17.790 1.332 1.00 0.00 C ATOM 714 CG ASP A 50 8.720 -19.186 1.894 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.030 -19.322 2.926 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.261 -20.144 1.302 1.00 0.00 O ATOM 0 H ASP A 50 6.490 -17.760 0.933 1.00 0.00 H new ATOM 0 HA ASP A 50 8.019 -16.891 3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.713 -17.804 0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 50 9.948 -17.487 1.462 1.00 0.00 H new ATOM 721 N CYS A 51 8.062 -14.797 0.585 1.00 0.00 N ATOM 722 CA CYS A 51 8.471 -13.453 0.189 1.00 0.00 C ATOM 723 C CYS A 51 7.546 -12.394 0.774 1.00 0.00 C ATOM 724 O CYS A 51 7.760 -11.197 0.584 1.00 0.00 O ATOM 725 CB CYS A 51 8.512 -13.334 -1.334 1.00 0.00 C ATOM 726 SG CYS A 51 10.123 -13.732 -2.050 1.00 0.00 S ATOM 0 H CYS A 51 7.424 -15.253 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 51 9.472 -13.281 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.760 -13.997 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.239 -12.318 -1.618 1.00 0.00 H new ATOM 0 HG CYS A 51 10.385 -12.904 -3.017 1.00 0.00 H new ATOM 732 N SER A 52 6.527 -12.839 1.497 1.00 0.00 N ATOM 733 CA SER A 52 5.579 -11.934 2.125 1.00 0.00 C ATOM 734 C SER A 52 5.374 -12.336 3.580 1.00 0.00 C ATOM 735 O SER A 52 4.313 -12.100 4.158 1.00 0.00 O ATOM 736 CB SER A 52 4.245 -11.956 1.374 1.00 0.00 C ATOM 737 OG SER A 52 3.544 -13.164 1.615 1.00 0.00 O ATOM 0 H SER A 52 6.337 -13.827 1.663 1.00 0.00 H new ATOM 0 HA SER A 52 5.977 -10.920 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.634 -11.109 1.686 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.424 -11.843 0.305 1.00 0.00 H new ATOM 0 HG SER A 52 3.871 -13.859 1.006 1.00 0.00 H new ATOM 743 N ARG A 53 6.405 -12.939 4.168 1.00 0.00 N ATOM 744 CA ARG A 53 6.347 -13.364 5.560 1.00 0.00 C ATOM 745 C ARG A 53 6.708 -12.219 6.503 1.00 0.00 C ATOM 746 O ARG A 53 6.428 -12.286 7.700 1.00 0.00 O ATOM 747 CB ARG A 53 7.271 -14.564 5.811 1.00 0.00 C ATOM 748 CG ARG A 53 6.779 -15.861 5.194 1.00 0.00 C ATOM 749 CD ARG A 53 7.597 -17.050 5.672 1.00 0.00 C ATOM 750 NE ARG A 53 9.011 -16.906 5.344 1.00 0.00 N ATOM 751 CZ ARG A 53 9.971 -17.651 5.881 1.00 0.00 C ATOM 752 NH1 ARG A 53 9.670 -18.576 6.782 1.00 0.00 N ATOM 753 NH2 ARG A 53 11.233 -17.468 5.521 1.00 0.00 N ATOM 0 H ARG A 53 7.288 -13.143 3.701 1.00 0.00 H new ATOM 0 HA ARG A 53 5.320 -13.668 5.764 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.260 -14.337 5.414 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.383 -14.705 6.886 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.730 -16.013 5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 53 6.835 -15.793 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.484 -17.158 6.751 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.210 -17.962 5.218 1.00 0.00 H new ATOM 0 HE ARG A 53 9.278 -16.194 4.664 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.700 -18.717 7.064 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.409 -19.147 7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.468 -16.755 4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 53 11.969 -18.041 5.934 1.00 0.00 H new ATOM 767 N HIS A 54 7.327 -11.165 5.971 1.00 0.00 N ATOM 768 CA HIS A 54 7.706 -10.023 6.798 1.00 0.00 C ATOM 769 C HIS A 54 6.521 -9.097 7.019 1.00 0.00 C ATOM 770 O HIS A 54 5.514 -9.178 6.316 1.00 0.00 O ATOM 771 CB HIS A 54 8.848 -9.235 6.150 1.00 0.00 C ATOM 772 CG HIS A 54 10.148 -9.975 6.119 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.713 -10.739 5.153 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 11.034 -9.982 7.177 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 11.916 -11.186 5.642 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.086 -10.716 6.863 1.00 0.00 N flip ATOM 0 H HIS A 54 7.573 -11.079 4.985 1.00 0.00 H new ATOM 0 HA HIS A 54 8.040 -10.412 7.760 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.564 -8.974 5.130 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.985 -8.300 6.692 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.319 -10.944 4.235 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.890 -9.467 8.115 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.611 -11.820 5.112 1.00 0.00 H new ATOM 785 N ARG A 55 6.651 -8.209 7.995 1.00 0.00 N ATOM 786 CA ARG A 55 5.594 -7.256 8.303 1.00 0.00 C ATOM 787 C ARG A 55 6.187 -5.888 8.639 1.00 0.00 C ATOM 788 O ARG A 55 7.171 -5.791 9.373 1.00 0.00 O ATOM 789 CB ARG A 55 4.736 -7.768 9.461 1.00 0.00 C ATOM 790 CG ARG A 55 4.154 -9.151 9.216 1.00 0.00 C ATOM 791 CD ARG A 55 3.266 -9.596 10.367 1.00 0.00 C ATOM 792 NE ARG A 55 2.004 -8.863 10.401 1.00 0.00 N ATOM 793 CZ ARG A 55 0.991 -9.181 11.201 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.097 -10.208 12.034 1.00 0.00 N ATOM 795 NH2 ARG A 55 -0.129 -8.473 11.168 1.00 0.00 N ATOM 0 H ARG A 55 7.478 -8.129 8.587 1.00 0.00 H new ATOM 0 HA ARG A 55 4.959 -7.148 7.424 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.340 -7.792 10.368 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.922 -7.065 9.638 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.577 -9.145 8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.963 -9.869 9.082 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.063 -10.663 10.276 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.795 -9.451 11.309 1.00 0.00 H new ATOM 0 HE ARG A 55 1.893 -8.064 9.777 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.957 -10.756 12.062 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.318 -10.450 12.647 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.214 -7.683 10.528 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -0.906 -8.718 11.782 1.00 0.00 H new ATOM 809 N ALA A 56 5.585 -4.841 8.097 1.00 0.00 N ATOM 810 CA ALA A 56 6.061 -3.483 8.342 1.00 0.00 C ATOM 811 C ALA A 56 4.978 -2.448 8.075 1.00 0.00 C ATOM 812 O ALA A 56 4.079 -2.674 7.264 1.00 0.00 O ATOM 813 CB ALA A 56 7.286 -3.195 7.488 1.00 0.00 C ATOM 0 H ALA A 56 4.770 -4.902 7.487 1.00 0.00 H new ATOM 0 HA ALA A 56 6.332 -3.412 9.396 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.632 -2.179 7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.078 -3.901 7.738 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.027 -3.298 6.434 1.00 0.00 H new ATOM 819 N ALA A 57 5.085 -1.295 8.732 1.00 0.00 N ATOM 820 CA ALA A 57 4.132 -0.210 8.538 1.00 0.00 C ATOM 821 C ALA A 57 4.618 0.689 7.412 1.00 0.00 C ATOM 822 O ALA A 57 5.816 0.757 7.141 1.00 0.00 O ATOM 823 CB ALA A 57 3.953 0.586 9.822 1.00 0.00 C ATOM 0 H ALA A 57 5.824 -1.090 9.404 1.00 0.00 H new ATOM 0 HA ALA A 57 3.162 -0.629 8.270 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.237 1.391 9.654 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.582 -0.071 10.609 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.911 1.009 10.124 1.00 0.00 H new ATOM 829 N ILE A 58 3.695 1.374 6.749 1.00 0.00 N ATOM 830 CA ILE A 58 4.048 2.257 5.649 1.00 0.00 C ATOM 831 C ILE A 58 3.402 3.629 5.822 1.00 0.00 C ATOM 832 O ILE A 58 2.369 3.924 5.223 1.00 0.00 O ATOM 833 CB ILE A 58 3.609 1.642 4.311 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.693 0.115 4.383 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.472 2.175 3.181 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.171 -0.585 3.147 1.00 0.00 C ATOM 0 H ILE A 58 2.697 1.334 6.955 1.00 0.00 H new ATOM 0 HA ILE A 58 5.131 2.381 5.650 1.00 0.00 H new ATOM 0 HB ILE A 58 2.574 1.922 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.732 -0.175 4.542 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.129 -0.230 5.250 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.151 1.732 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.370 3.259 3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.515 1.917 3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.264 -1.664 3.273 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.123 -0.326 2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.750 -0.270 2.279 1.00 0.00 H new ATOM 848 N PRO A 59 4.002 4.476 6.672 1.00 0.00 N ATOM 849 CA PRO A 59 3.487 5.820 6.965 1.00 0.00 C ATOM 850 C PRO A 59 3.504 6.771 5.770 1.00 0.00 C ATOM 851 O PRO A 59 2.922 7.854 5.835 1.00 0.00 O ATOM 852 CB PRO A 59 4.409 6.327 8.076 1.00 0.00 C ATOM 853 CG PRO A 59 5.659 5.534 7.922 1.00 0.00 C ATOM 854 CD PRO A 59 5.225 4.179 7.436 1.00 0.00 C ATOM 0 HA PRO A 59 2.434 5.777 7.244 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.602 7.395 7.973 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.964 6.177 9.059 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.337 6.006 7.211 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.193 5.458 8.869 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.987 3.711 6.812 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.028 3.498 8.264 1.00 0.00 H new ATOM 862 N MET A 60 4.132 6.369 4.671 1.00 0.00 N ATOM 863 CA MET A 60 4.158 7.210 3.479 1.00 0.00 C ATOM 864 C MET A 60 2.946 6.894 2.618 1.00 0.00 C ATOM 865 O MET A 60 2.339 7.777 2.012 1.00 0.00 O ATOM 866 CB MET A 60 5.441 6.969 2.682 1.00 0.00 C ATOM 867 CG MET A 60 6.705 7.362 3.428 1.00 0.00 C ATOM 868 SD MET A 60 8.184 7.223 2.405 1.00 0.00 S ATOM 869 CE MET A 60 7.972 8.622 1.307 1.00 0.00 C ATOM 0 H MET A 60 4.623 5.480 4.580 1.00 0.00 H new ATOM 0 HA MET A 60 4.132 8.257 3.780 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.500 5.914 2.415 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.390 7.531 1.749 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.609 8.388 3.784 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.815 6.728 4.308 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.914 8.832 0.800 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.205 8.391 0.568 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.668 9.495 1.885 1.00 0.00 H new ATOM 879 N ARG A 61 2.608 5.612 2.581 1.00 0.00 N ATOM 880 CA ARG A 61 1.474 5.132 1.807 1.00 0.00 C ATOM 881 C ARG A 61 0.179 5.309 2.593 1.00 0.00 C ATOM 882 O ARG A 61 -0.904 4.948 2.130 1.00 0.00 O ATOM 883 CB ARG A 61 1.681 3.660 1.453 1.00 0.00 C ATOM 884 CG ARG A 61 3.032 3.383 0.809 1.00 0.00 C ATOM 885 CD ARG A 61 3.192 4.117 -0.512 1.00 0.00 C ATOM 886 NE ARG A 61 2.370 3.537 -1.570 1.00 0.00 N ATOM 887 CZ ARG A 61 2.642 3.665 -2.865 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.704 4.354 -3.259 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.850 3.104 -3.767 1.00 0.00 N ATOM 0 H ARG A 61 3.110 4.880 3.084 1.00 0.00 H new ATOM 0 HA ARG A 61 1.400 5.714 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.587 3.059 2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.890 3.341 0.774 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.827 3.685 1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.143 2.311 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.922 5.165 -0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.239 4.093 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 61 1.542 3.005 -1.301 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.316 4.788 -2.568 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.909 4.450 -4.253 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.032 2.574 -3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.059 3.202 -4.761 1.00 0.00 H new ATOM 903 N GLY A 62 0.311 5.870 3.791 1.00 0.00 N ATOM 904 CA GLY A 62 -0.839 6.095 4.643 1.00 0.00 C ATOM 905 C GLY A 62 -1.062 4.965 5.624 1.00 0.00 C ATOM 906 O GLY A 62 -2.066 4.940 6.335 1.00 0.00 O ATOM 0 H GLY A 62 1.200 6.174 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.704 7.027 5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.728 6.215 4.024 1.00 0.00 H new ATOM 910 N ILE A 63 -0.121 4.027 5.667 1.00 0.00 N ATOM 911 CA ILE A 63 -0.214 2.892 6.570 1.00 0.00 C ATOM 912 C ILE A 63 0.578 3.166 7.844 1.00 0.00 C ATOM 913 O ILE A 63 1.805 3.079 7.856 1.00 0.00 O ATOM 914 CB ILE A 63 0.323 1.619 5.883 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.460 1.351 4.595 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.248 0.418 6.814 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.140 0.261 3.735 1.00 0.00 C ATOM 0 H ILE A 63 0.716 4.033 5.084 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.262 2.739 6.830 1.00 0.00 H new ATOM 0 HB ILE A 63 1.372 1.780 5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.483 1.077 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.513 2.272 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.633 -0.464 6.302 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.846 0.610 7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.789 0.246 7.103 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.468 0.127 2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.153 0.541 3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.168 -0.672 4.298 1.00 0.00 H new ATOM 929 N THR A 64 -0.133 3.509 8.913 1.00 0.00 N ATOM 930 CA THR A 64 0.507 3.809 10.189 1.00 0.00 C ATOM 931 C THR A 64 0.694 2.552 11.028 1.00 0.00 C ATOM 932 O THR A 64 1.513 2.526 11.948 1.00 0.00 O ATOM 933 CB THR A 64 -0.304 4.850 10.960 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.623 4.389 11.193 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.396 6.180 10.240 1.00 0.00 C ATOM 0 H THR A 64 -1.150 3.586 8.922 1.00 0.00 H new ATOM 0 HA THR A 64 1.495 4.218 9.978 1.00 0.00 H new ATOM 0 HB THR A 64 0.228 4.998 11.900 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.124 5.069 11.689 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.984 6.877 10.837 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.606 6.584 10.092 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.876 6.037 9.272 1.00 0.00 H new ATOM 943 N GLU A 65 -0.049 1.503 10.697 1.00 0.00 N ATOM 944 CA GLU A 65 0.058 0.237 11.411 1.00 0.00 C ATOM 945 C GLU A 65 0.858 -0.748 10.572 1.00 0.00 C ATOM 946 O GLU A 65 0.741 -0.762 9.347 1.00 0.00 O ATOM 947 CB GLU A 65 -1.330 -0.333 11.711 1.00 0.00 C ATOM 948 CG GLU A 65 -2.255 0.651 12.406 1.00 0.00 C ATOM 949 CD GLU A 65 -1.682 1.166 13.713 1.00 0.00 C ATOM 950 OE1 GLU A 65 -0.714 0.558 14.217 1.00 0.00 O ATOM 951 OE2 GLU A 65 -2.201 2.178 14.231 1.00 0.00 O ATOM 0 H GLU A 65 -0.732 1.504 9.939 1.00 0.00 H new ATOM 0 HA GLU A 65 0.568 0.407 12.359 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.791 -0.654 10.777 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.222 -1.220 12.335 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.449 1.493 11.742 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.214 0.169 12.598 1.00 0.00 H new ATOM 958 N PRO A 66 1.695 -1.578 11.206 1.00 0.00 N ATOM 959 CA PRO A 66 2.513 -2.545 10.479 1.00 0.00 C ATOM 960 C PRO A 66 1.664 -3.468 9.614 1.00 0.00 C ATOM 961 O PRO A 66 0.746 -4.129 10.101 1.00 0.00 O ATOM 962 CB PRO A 66 3.230 -3.326 11.584 1.00 0.00 C ATOM 963 CG PRO A 66 3.187 -2.432 12.779 1.00 0.00 C ATOM 964 CD PRO A 66 1.921 -1.629 12.657 1.00 0.00 C ATOM 0 HA PRO A 66 3.203 -2.063 9.786 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.732 -4.275 11.783 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.257 -3.558 11.301 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.192 -3.014 13.701 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.060 -1.780 12.809 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.090 -2.105 13.178 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.034 -0.632 13.082 1.00 0.00 H new ATOM 972 N GLU A 67 1.975 -3.496 8.324 1.00 0.00 N ATOM 973 CA GLU A 67 1.249 -4.320 7.369 1.00 0.00 C ATOM 974 C GLU A 67 2.202 -5.240 6.616 1.00 0.00 C ATOM 975 O GLU A 67 3.420 -5.069 6.672 1.00 0.00 O ATOM 976 CB GLU A 67 0.487 -3.431 6.383 1.00 0.00 C ATOM 977 CG GLU A 67 -0.546 -2.534 7.044 1.00 0.00 C ATOM 978 CD GLU A 67 -1.617 -3.318 7.775 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.749 -4.532 7.511 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.325 -2.718 8.611 1.00 0.00 O ATOM 0 H GLU A 67 2.733 -2.951 7.913 1.00 0.00 H new ATOM 0 HA GLU A 67 0.537 -4.937 7.917 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.200 -2.811 5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.011 -4.063 5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -0.046 -1.867 7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -1.014 -1.906 6.286 1.00 0.00 H new ATOM 987 N ARG A 68 1.642 -6.222 5.920 1.00 0.00 N ATOM 988 CA ARG A 68 2.441 -7.178 5.164 1.00 0.00 C ATOM 989 C ARG A 68 3.081 -6.532 3.939 1.00 0.00 C ATOM 990 O ARG A 68 2.447 -5.774 3.203 1.00 0.00 O ATOM 991 CB ARG A 68 1.579 -8.368 4.755 1.00 0.00 C ATOM 992 CG ARG A 68 0.435 -8.005 3.821 1.00 0.00 C ATOM 993 CD ARG A 68 -0.540 -9.160 3.664 1.00 0.00 C ATOM 994 NE ARG A 68 -1.587 -8.866 2.691 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.676 -9.610 2.536 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.859 -10.686 3.290 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.584 -9.280 1.628 1.00 0.00 N ATOM 0 H ARG A 68 0.635 -6.377 5.864 1.00 0.00 H new ATOM 0 HA ARG A 68 3.249 -7.526 5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.210 -9.112 4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.170 -8.834 5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.091 -7.133 4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.834 -7.728 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.003 -10.053 3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.995 -9.384 4.629 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.476 -8.044 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.163 -10.943 3.990 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -3.696 -11.257 3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.447 -8.453 1.047 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.420 -9.853 1.511 1.00 0.00 H new ATOM 1011 N VAL A 69 4.349 -6.867 3.736 1.00 0.00 N ATOM 1012 CA VAL A 69 5.132 -6.370 2.610 1.00 0.00 C ATOM 1013 C VAL A 69 6.099 -7.443 2.136 1.00 0.00 C ATOM 1014 O VAL A 69 6.149 -8.537 2.699 1.00 0.00 O ATOM 1015 CB VAL A 69 5.940 -5.116 2.982 1.00 0.00 C ATOM 1016 CG1 VAL A 69 5.009 -3.965 3.333 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.908 -5.423 4.122 1.00 0.00 C ATOM 0 H VAL A 69 4.867 -7.495 4.351 1.00 0.00 H new ATOM 0 HA VAL A 69 4.428 -6.110 1.819 1.00 0.00 H new ATOM 0 HB VAL A 69 6.531 -4.811 2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.599 -3.086 3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.375 -3.736 2.476 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.385 -4.247 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.472 -4.524 4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.347 -5.755 4.996 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.597 -6.209 3.813 1.00 0.00 H new ATOM 1027 N CYS A 70 6.888 -7.120 1.122 1.00 0.00 N ATOM 1028 CA CYS A 70 7.876 -8.046 0.603 1.00 0.00 C ATOM 1029 C CYS A 70 9.235 -7.725 1.207 1.00 0.00 C ATOM 1030 O CYS A 70 9.326 -6.964 2.168 1.00 0.00 O ATOM 1031 CB CYS A 70 7.932 -7.993 -0.925 1.00 0.00 C ATOM 1032 SG CYS A 70 9.053 -6.747 -1.593 1.00 0.00 S ATOM 0 H CYS A 70 6.861 -6.220 0.643 1.00 0.00 H new ATOM 0 HA CYS A 70 7.591 -9.060 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.233 -8.972 -1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.929 -7.802 -1.306 1.00 0.00 H new ATOM 0 HG CYS A 70 8.472 -5.584 -1.571 1.00 0.00 H new ATOM 1038 N ASP A 71 10.284 -8.317 0.665 1.00 0.00 N ATOM 1039 CA ASP A 71 11.627 -8.088 1.192 1.00 0.00 C ATOM 1040 C ASP A 71 12.201 -6.728 0.781 1.00 0.00 C ATOM 1041 O ASP A 71 12.803 -6.036 1.603 1.00 0.00 O ATOM 1042 CB ASP A 71 12.572 -9.212 0.765 1.00 0.00 C ATOM 1043 CG ASP A 71 12.174 -10.552 1.351 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.322 -10.572 2.264 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.713 -11.583 0.895 1.00 0.00 O ATOM 0 H ASP A 71 10.239 -8.954 -0.131 1.00 0.00 H new ATOM 0 HA ASP A 71 11.539 -8.083 2.278 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.582 -9.282 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.587 -8.968 1.078 1.00 0.00 H new ATOM 1050 N ALA A 72 12.035 -6.349 -0.481 1.00 0.00 N ATOM 1051 CA ALA A 72 12.565 -5.073 -0.962 1.00 0.00 C ATOM 1052 C ALA A 72 11.843 -3.881 -0.337 1.00 0.00 C ATOM 1053 O ALA A 72 12.479 -2.928 0.113 1.00 0.00 O ATOM 1054 CB ALA A 72 12.485 -5.007 -2.479 1.00 0.00 C ATOM 0 H ALA A 72 11.543 -6.899 -1.185 1.00 0.00 H new ATOM 0 HA ALA A 72 13.610 -5.016 -0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.883 -4.052 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.069 -5.820 -2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.445 -5.101 -2.793 1.00 0.00 H new ATOM 1060 N CYS A 73 10.519 -3.937 -0.309 1.00 0.00 N ATOM 1061 CA CYS A 73 9.723 -2.859 0.267 1.00 0.00 C ATOM 1062 C CYS A 73 10.008 -2.726 1.755 1.00 0.00 C ATOM 1063 O CYS A 73 10.129 -1.617 2.276 1.00 0.00 O ATOM 1064 CB CYS A 73 8.236 -3.119 0.038 1.00 0.00 C ATOM 1065 SG CYS A 73 7.813 -3.423 -1.691 1.00 0.00 S ATOM 0 H CYS A 73 9.973 -4.716 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 73 9.996 -1.926 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.930 -3.978 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.666 -2.262 0.397 1.00 0.00 H new ATOM 0 HG CYS A 73 8.637 -2.775 -2.460 1.00 0.00 H new ATOM 1071 N TYR A 74 10.139 -3.856 2.433 1.00 0.00 N ATOM 1072 CA TYR A 74 10.439 -3.841 3.855 1.00 0.00 C ATOM 1073 C TYR A 74 11.725 -3.062 4.093 1.00 0.00 C ATOM 1074 O TYR A 74 11.843 -2.309 5.058 1.00 0.00 O ATOM 1075 CB TYR A 74 10.576 -5.270 4.393 1.00 0.00 C ATOM 1076 CG TYR A 74 10.849 -5.335 5.879 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.809 -5.297 6.800 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.147 -5.437 6.361 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.056 -5.358 8.158 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.403 -5.499 7.718 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.354 -5.459 8.612 1.00 0.00 C ATOM 1082 OH TYR A 74 11.605 -5.519 9.964 1.00 0.00 O ATOM 0 H TYR A 74 10.043 -4.786 2.026 1.00 0.00 H new ATOM 0 HA TYR A 74 9.620 -3.356 4.385 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.660 -5.820 4.176 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.384 -5.773 3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.791 -5.218 6.448 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.971 -5.468 5.664 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.236 -5.327 8.861 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.419 -5.578 8.076 1.00 0.00 H new ATOM 0 HH TYR A 74 12.571 -5.589 10.115 1.00 0.00 H new ATOM 1092 N LEU A 75 12.686 -3.258 3.194 1.00 0.00 N ATOM 1093 CA LEU A 75 13.981 -2.588 3.277 1.00 0.00 C ATOM 1094 C LEU A 75 13.897 -1.106 2.920 1.00 0.00 C ATOM 1095 O LEU A 75 14.365 -0.251 3.673 1.00 0.00 O ATOM 1096 CB LEU A 75 14.981 -3.283 2.358 1.00 0.00 C ATOM 1097 CG LEU A 75 15.670 -4.508 2.960 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.378 -5.311 1.880 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.649 -4.087 4.045 1.00 0.00 C ATOM 0 H LEU A 75 12.590 -3.881 2.392 1.00 0.00 H new ATOM 0 HA LEU A 75 14.313 -2.653 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.464 -3.586 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.745 -2.562 2.066 1.00 0.00 H new ATOM 0 HG LEU A 75 14.908 -5.144 3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.862 -6.178 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.651 -5.644 1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 75 17.129 -4.687 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.131 -4.971 4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.406 -3.429 3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.113 -3.559 4.834 1.00 0.00 H new ATOM 1111 N ALA A 76 13.318 -0.804 1.760 1.00 0.00 N ATOM 1112 CA ALA A 76 13.207 0.582 1.310 1.00 0.00 C ATOM 1113 C ALA A 76 12.625 1.452 2.413 1.00 0.00 C ATOM 1114 O ALA A 76 13.176 2.503 2.739 1.00 0.00 O ATOM 1115 CB ALA A 76 12.361 0.672 0.048 1.00 0.00 C ATOM 0 H ALA A 76 12.922 -1.492 1.120 1.00 0.00 H new ATOM 0 HA ALA A 76 14.206 0.949 1.074 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.291 1.712 -0.270 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.823 0.081 -0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.362 0.287 0.252 1.00 0.00 H new ATOM 1121 N LEU A 77 11.535 0.999 3.014 1.00 0.00 N ATOM 1122 CA LEU A 77 10.928 1.739 4.107 1.00 0.00 C ATOM 1123 C LEU A 77 11.900 1.753 5.280 1.00 0.00 C ATOM 1124 O LEU A 77 12.079 2.764 5.958 1.00 0.00 O ATOM 1125 CB LEU A 77 9.596 1.103 4.507 1.00 0.00 C ATOM 1126 CG LEU A 77 8.500 1.175 3.438 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.352 0.241 3.784 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.993 2.604 3.282 1.00 0.00 C ATOM 0 H LEU A 77 11.058 0.132 2.766 1.00 0.00 H new ATOM 0 HA LEU A 77 10.721 2.763 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.770 0.057 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.234 1.592 5.412 1.00 0.00 H new ATOM 0 HG LEU A 77 8.930 0.857 2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.584 0.307 3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.721 -0.783 3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.926 0.528 4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.216 2.633 2.518 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.583 2.950 4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.817 3.252 2.985 1.00 0.00 H new