USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 35 THR OG1 : rot -22:sc= 0.756 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.669 K(o=1.4,f=-0.25) USER MOD Set 2.1: A 38 CYS SG : rot -173:sc= -2.65 USER MOD Set 2.2: A 40 HIS : no HD1:sc= -0.779 K(o=-5,f=-8.5!) USER MOD Set 2.3: A 60 CYS SG : rot 68:sc= -0.592! USER MOD Set 2.4: A 63 CYS SG : rot 37:sc= -0.948 USER MOD Set 3.1: A 31 GLN : amide:sc= 0 K(o=-0.032,f=-0.78) USER MOD Set 3.2: A 32 LYS NZ :NH3+ -161:sc= -0.0322 (180deg=-0.269) USER MOD Set 4.1: A 23 CYS SG : rot 161:sc= -0.656 USER MOD Set 4.2: A 26 CYS SG : rot -51:sc= 0.71 USER MOD Set 4.3: A 43 CYS SG : rot -145:sc= -0.539 USER MOD Set 4.4: A 46 CYS SG : rot 105:sc= -3.5! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 79:sc= 0.259 USER MOD Single : A 49 GLN : amide:sc=-0.000883 X(o=-0.00088,f=-0.024) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.454 -6.048 -8.499 1.00 0.00 N ATOM 267 CA VAL A 21 -15.361 -5.941 -7.540 1.00 0.00 C ATOM 268 C VAL A 21 -15.251 -4.525 -6.988 1.00 0.00 C ATOM 269 O VAL A 21 -15.332 -3.549 -7.734 1.00 0.00 O ATOM 270 CB VAL A 21 -14.015 -6.339 -8.175 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.889 -6.221 -7.160 1.00 0.00 C ATOM 272 CG2 VAL A 21 -14.090 -7.749 -8.741 1.00 0.00 C ATOM 0 HA VAL A 21 -15.587 -6.629 -6.725 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.803 -5.654 -8.996 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.947 -6.506 -7.627 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.823 -5.191 -6.808 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.090 -6.881 -6.316 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -13.131 -8.014 -9.186 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -14.325 -8.450 -7.940 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -14.868 -7.794 -9.503 1.00 0.00 H new ATOM 282 N ILE A 22 -15.065 -4.419 -5.676 1.00 0.00 N ATOM 283 CA ILE A 22 -14.942 -3.122 -5.024 1.00 0.00 C ATOM 284 C ILE A 22 -13.568 -2.956 -4.384 1.00 0.00 C ATOM 285 O ILE A 22 -12.947 -3.931 -3.959 1.00 0.00 O ATOM 286 CB ILE A 22 -16.025 -2.928 -3.947 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.414 -3.183 -4.536 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.943 -1.528 -3.358 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.516 -3.205 -3.501 1.00 0.00 C ATOM 0 H ILE A 22 -14.996 -5.217 -5.044 1.00 0.00 H new ATOM 0 HA ILE A 22 -15.073 -2.366 -5.799 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.852 -3.648 -3.147 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.634 -2.411 -5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.406 -4.136 -5.066 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.715 -1.407 -2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.962 -1.381 -2.905 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.092 -0.792 -4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.472 -3.391 -3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.320 -3.996 -2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.552 -2.244 -2.988 1.00 0.00 H new ATOM 301 N CYS A 23 -13.099 -1.715 -4.315 1.00 0.00 N ATOM 302 CA CYS A 23 -11.799 -1.420 -3.725 1.00 0.00 C ATOM 303 C CYS A 23 -11.864 -1.494 -2.202 1.00 0.00 C ATOM 304 O CYS A 23 -12.637 -0.789 -1.553 1.00 0.00 O ATOM 305 CB CYS A 23 -11.322 -0.032 -4.159 1.00 0.00 C ATOM 306 SG CYS A 23 -9.645 0.390 -3.586 1.00 0.00 S ATOM 0 H CYS A 23 -13.600 -0.897 -4.661 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.089 -2.168 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.348 0.026 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.022 0.715 -3.783 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.172 1.363 -4.307 1.00 0.00 H new ATOM 311 N PRO A 24 -11.032 -2.369 -1.617 1.00 0.00 N ATOM 312 CA PRO A 24 -10.974 -2.556 -0.164 1.00 0.00 C ATOM 313 C PRO A 24 -10.370 -1.353 0.552 1.00 0.00 C ATOM 314 O PRO A 24 -10.150 -1.387 1.763 1.00 0.00 O ATOM 315 CB PRO A 24 -10.074 -3.784 0.000 1.00 0.00 C ATOM 316 CG PRO A 24 -9.226 -3.798 -1.225 1.00 0.00 C ATOM 317 CD PRO A 24 -10.083 -3.242 -2.328 1.00 0.00 C ATOM 0 HA PRO A 24 -11.966 -2.676 0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.466 -3.712 0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.662 -4.698 0.085 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.329 -3.194 -1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.896 -4.810 -1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.491 -2.685 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.597 -4.033 -2.875 1.00 0.00 H new ATOM 325 N ILE A 25 -10.106 -0.293 -0.203 1.00 0.00 N ATOM 326 CA ILE A 25 -9.529 0.921 0.361 1.00 0.00 C ATOM 327 C ILE A 25 -10.570 2.031 0.458 1.00 0.00 C ATOM 328 O ILE A 25 -10.880 2.514 1.548 1.00 0.00 O ATOM 329 CB ILE A 25 -8.338 1.421 -0.478 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.219 0.378 -0.487 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.828 2.748 0.064 1.00 0.00 C ATOM 332 CD1 ILE A 25 -6.041 0.763 -1.354 1.00 0.00 C ATOM 0 H ILE A 25 -10.282 -0.250 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.177 0.668 1.361 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.674 1.575 -1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.872 0.220 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.622 -0.572 -0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.986 3.088 -0.539 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.627 3.489 0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.505 2.619 1.097 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.287 -0.023 -1.312 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.374 0.892 -2.384 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.612 1.697 -0.991 1.00 0.00 H new ATOM 344 N CYS A 26 -11.108 2.431 -0.689 1.00 0.00 N ATOM 345 CA CYS A 26 -12.116 3.484 -0.735 1.00 0.00 C ATOM 346 C CYS A 26 -13.522 2.890 -0.757 1.00 0.00 C ATOM 347 O CYS A 26 -14.500 3.570 -0.444 1.00 0.00 O ATOM 348 CB CYS A 26 -11.905 4.367 -1.966 1.00 0.00 C ATOM 349 SG CYS A 26 -11.757 3.443 -3.529 1.00 0.00 S ATOM 0 H CYS A 26 -10.863 2.042 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.011 4.093 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.739 5.065 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.004 4.963 -1.822 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.869 2.503 -3.395 1.00 0.00 H new ATOM 354 N LEU A 27 -13.615 1.618 -1.128 1.00 0.00 N ATOM 355 CA LEU A 27 -14.900 0.931 -1.190 1.00 0.00 C ATOM 356 C LEU A 27 -15.754 1.476 -2.331 1.00 0.00 C ATOM 357 O LEU A 27 -16.946 1.734 -2.159 1.00 0.00 O ATOM 358 CB LEU A 27 -15.646 1.081 0.137 1.00 0.00 C ATOM 359 CG LEU A 27 -14.822 0.836 1.401 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.546 1.379 2.624 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.529 -0.648 1.568 1.00 0.00 C ATOM 0 H LEU A 27 -12.816 1.041 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.710 -0.126 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.060 2.088 0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.489 0.390 0.137 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.874 1.364 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.944 1.196 3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.704 2.451 2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.509 0.880 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.942 -0.803 2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.467 -1.198 1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.968 -1.007 0.705 1.00 0.00 H new ATOM 373 N ASP A 28 -15.137 1.646 -3.495 1.00 0.00 N ATOM 374 CA ASP A 28 -15.841 2.157 -4.666 1.00 0.00 C ATOM 375 C ASP A 28 -15.732 1.182 -5.834 1.00 0.00 C ATOM 376 O ASP A 28 -14.688 0.564 -6.044 1.00 0.00 O ATOM 377 CB ASP A 28 -15.280 3.521 -5.070 1.00 0.00 C ATOM 378 CG ASP A 28 -15.954 4.082 -6.306 1.00 0.00 C ATOM 379 OD1 ASP A 28 -15.504 3.760 -7.425 1.00 0.00 O ATOM 380 OD2 ASP A 28 -16.933 4.844 -6.155 1.00 0.00 O ATOM 0 H ASP A 28 -14.151 1.438 -3.653 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.894 2.268 -4.406 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.404 4.221 -4.243 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.209 3.430 -5.253 1.00 0.00 H new ATOM 385 N ILE A 29 -16.817 1.049 -6.590 1.00 0.00 N ATOM 386 CA ILE A 29 -16.842 0.149 -7.736 1.00 0.00 C ATOM 387 C ILE A 29 -15.533 0.213 -8.515 1.00 0.00 C ATOM 388 O ILE A 29 -15.295 1.153 -9.275 1.00 0.00 O ATOM 389 CB ILE A 29 -18.009 0.480 -8.686 1.00 0.00 C ATOM 390 CG1 ILE A 29 -19.344 0.362 -7.949 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.982 -0.439 -9.898 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.505 0.974 -8.701 1.00 0.00 C ATOM 0 H ILE A 29 -17.689 1.553 -6.429 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.978 -0.858 -7.343 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.897 1.508 -9.032 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.556 -0.691 -7.764 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -19.257 0.845 -6.976 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.812 -0.193 -10.560 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -17.041 -0.309 -10.433 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -18.073 -1.475 -9.571 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -21.419 0.854 -8.120 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -20.315 2.035 -8.863 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.619 0.475 -9.663 1.00 0.00 H new ATOM 404 N LEU A 30 -14.687 -0.793 -8.323 1.00 0.00 N ATOM 405 CA LEU A 30 -13.401 -0.852 -9.009 1.00 0.00 C ATOM 406 C LEU A 30 -13.592 -0.894 -10.521 1.00 0.00 C ATOM 407 O LEU A 30 -13.803 -1.960 -11.100 1.00 0.00 O ATOM 408 CB LEU A 30 -12.612 -2.079 -8.549 1.00 0.00 C ATOM 409 CG LEU A 30 -11.700 -1.876 -7.338 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.403 -3.206 -6.663 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.409 -1.186 -7.752 1.00 0.00 C ATOM 0 H LEU A 30 -14.868 -1.579 -7.698 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.841 0.048 -8.757 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -13.320 -2.875 -8.316 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.003 -2.428 -9.383 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.217 -1.237 -6.622 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.753 -3.041 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.336 -3.661 -6.330 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.907 -3.870 -7.371 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.773 -1.050 -6.878 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.889 -1.799 -8.488 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.640 -0.214 -8.188 1.00 0.00 H new ATOM 423 N GLN A 31 -13.515 0.271 -11.155 1.00 0.00 N ATOM 424 CA GLN A 31 -13.678 0.366 -12.601 1.00 0.00 C ATOM 425 C GLN A 31 -12.482 -0.244 -13.325 1.00 0.00 C ATOM 426 O GLN A 31 -12.639 -0.934 -14.333 1.00 0.00 O ATOM 427 CB GLN A 31 -13.852 1.827 -13.021 1.00 0.00 C ATOM 428 CG GLN A 31 -12.692 2.720 -12.613 1.00 0.00 C ATOM 429 CD GLN A 31 -12.839 4.139 -13.127 1.00 0.00 C ATOM 430 OE1 GLN A 31 -13.888 4.517 -13.648 1.00 0.00 O ATOM 431 NE2 GLN A 31 -11.785 4.933 -12.982 1.00 0.00 N ATOM 0 H GLN A 31 -13.341 1.162 -10.691 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.571 -0.194 -12.878 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.972 1.873 -14.103 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.771 2.216 -12.582 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -12.617 2.737 -11.526 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -11.762 2.296 -12.990 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.935 4.578 -12.544 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.825 5.898 -13.309 1.00 0.00 H new ATOM 440 N LYS A 32 -11.287 0.015 -12.806 1.00 0.00 N ATOM 441 CA LYS A 32 -10.064 -0.508 -13.401 1.00 0.00 C ATOM 442 C LYS A 32 -9.211 -1.221 -12.356 1.00 0.00 C ATOM 443 O LYS A 32 -8.319 -0.634 -11.743 1.00 0.00 O ATOM 444 CB LYS A 32 -9.260 0.624 -14.044 1.00 0.00 C ATOM 445 CG LYS A 32 -9.762 1.020 -15.422 1.00 0.00 C ATOM 446 CD LYS A 32 -9.012 2.225 -15.964 1.00 0.00 C ATOM 447 CE LYS A 32 -9.618 3.529 -15.467 1.00 0.00 C ATOM 448 NZ LYS A 32 -10.954 3.785 -16.073 1.00 0.00 N ATOM 0 H LYS A 32 -11.140 0.585 -11.973 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.344 -1.229 -14.169 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.290 1.496 -13.391 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.216 0.319 -14.120 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.647 0.180 -16.107 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.827 1.246 -15.371 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.966 2.170 -15.662 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.030 2.206 -17.054 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.712 3.496 -14.382 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.947 4.355 -15.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.191 4.793 -15.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.933 3.528 -17.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.672 3.213 -15.584 1.00 0.00 H new ATOM 462 N PRO A 33 -9.490 -2.516 -12.147 1.00 0.00 N ATOM 463 CA PRO A 33 -8.759 -3.337 -11.177 1.00 0.00 C ATOM 464 C PRO A 33 -7.325 -3.615 -11.617 1.00 0.00 C ATOM 465 O PRO A 33 -7.092 -4.336 -12.587 1.00 0.00 O ATOM 466 CB PRO A 33 -9.566 -4.636 -11.132 1.00 0.00 C ATOM 467 CG PRO A 33 -10.251 -4.703 -12.453 1.00 0.00 C ATOM 468 CD PRO A 33 -10.540 -3.279 -12.841 1.00 0.00 C ATOM 0 HA PRO A 33 -8.669 -2.842 -10.210 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.918 -5.499 -10.978 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.285 -4.627 -10.313 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.619 -5.190 -13.196 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.171 -5.284 -12.387 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.491 -3.139 -13.921 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.536 -2.971 -12.524 1.00 0.00 H new ATOM 476 N VAL A 34 -6.368 -3.038 -10.898 1.00 0.00 N ATOM 477 CA VAL A 34 -4.957 -3.226 -11.214 1.00 0.00 C ATOM 478 C VAL A 34 -4.302 -4.205 -10.246 1.00 0.00 C ATOM 479 O VAL A 34 -4.306 -3.992 -9.033 1.00 0.00 O ATOM 480 CB VAL A 34 -4.190 -1.890 -11.173 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.714 -2.112 -11.465 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.793 -0.900 -12.158 1.00 0.00 C ATOM 0 H VAL A 34 -6.544 -2.437 -10.093 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.911 -3.633 -12.224 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.278 -1.471 -10.171 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.189 -1.157 -11.432 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.292 -2.784 -10.718 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.601 -2.554 -12.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.239 0.038 -12.116 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.737 -1.310 -13.166 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.836 -0.718 -11.898 1.00 0.00 H new ATOM 492 N THR A 35 -3.739 -5.279 -10.790 1.00 0.00 N ATOM 493 CA THR A 35 -3.080 -6.292 -9.974 1.00 0.00 C ATOM 494 C THR A 35 -1.594 -5.991 -9.818 1.00 0.00 C ATOM 495 O THR A 35 -0.896 -5.735 -10.800 1.00 0.00 O ATOM 496 CB THR A 35 -3.247 -7.697 -10.582 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.636 -7.985 -10.777 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.626 -8.754 -9.680 1.00 0.00 C ATOM 0 H THR A 35 -3.726 -5.470 -11.792 1.00 0.00 H new ATOM 0 HA THR A 35 -3.557 -6.269 -8.994 1.00 0.00 H new ATOM 0 HB THR A 35 -2.734 -7.716 -11.544 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.174 -7.420 -10.183 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.756 -9.738 -10.130 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.563 -8.549 -9.558 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.114 -8.733 -8.706 1.00 0.00 H new ATOM 506 N ILE A 36 -1.115 -6.024 -8.579 1.00 0.00 N ATOM 507 CA ILE A 36 0.289 -5.757 -8.296 1.00 0.00 C ATOM 508 C ILE A 36 1.052 -7.050 -8.027 1.00 0.00 C ATOM 509 O ILE A 36 0.488 -8.142 -8.102 1.00 0.00 O ATOM 510 CB ILE A 36 0.451 -4.818 -7.085 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.333 -5.357 -5.887 1.00 0.00 C ATOM 512 CG2 ILE A 36 -0.013 -3.413 -7.439 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.238 -4.479 -4.659 1.00 0.00 C ATOM 0 H ILE A 36 -1.679 -6.233 -7.755 1.00 0.00 H new ATOM 0 HA ILE A 36 0.702 -5.271 -9.180 1.00 0.00 H new ATOM 0 HB ILE A 36 1.506 -4.774 -6.816 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.381 -5.464 -6.167 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.034 -6.353 -5.641 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.107 -2.761 -6.574 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.584 -3.031 -8.267 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.063 -3.439 -7.730 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.818 -4.922 -3.849 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.805 -4.392 -4.354 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.633 -3.489 -4.888 1.00 0.00 H new ATOM 525 N ASP A 37 2.336 -6.918 -7.713 1.00 0.00 N ATOM 526 CA ASP A 37 3.176 -8.076 -7.430 1.00 0.00 C ATOM 527 C ASP A 37 2.513 -8.992 -6.406 1.00 0.00 C ATOM 528 O ASP A 37 2.514 -10.214 -6.558 1.00 0.00 O ATOM 529 CB ASP A 37 4.546 -7.626 -6.919 1.00 0.00 C ATOM 530 CG ASP A 37 5.637 -8.632 -7.226 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.703 -9.102 -8.381 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.425 -8.951 -6.311 1.00 0.00 O ATOM 0 H ASP A 37 2.818 -6.021 -7.648 1.00 0.00 H new ATOM 0 HA ASP A 37 3.308 -8.634 -8.357 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.802 -6.668 -7.370 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.495 -7.467 -5.842 1.00 0.00 H new ATOM 537 N CYS A 38 1.947 -8.393 -5.363 1.00 0.00 N ATOM 538 CA CYS A 38 1.282 -9.154 -4.313 1.00 0.00 C ATOM 539 C CYS A 38 0.059 -9.884 -4.862 1.00 0.00 C ATOM 540 O CYS A 38 -0.319 -10.944 -4.364 1.00 0.00 O ATOM 541 CB CYS A 38 0.865 -8.227 -3.169 1.00 0.00 C ATOM 542 SG CYS A 38 -0.803 -7.519 -3.357 1.00 0.00 S ATOM 0 H CYS A 38 1.936 -7.383 -5.223 1.00 0.00 H new ATOM 0 HA CYS A 38 1.986 -9.895 -3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.909 -8.781 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.587 -7.414 -3.093 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.008 -6.638 -2.423 1.00 0.00 H new ATOM 547 N GLY A 39 -0.554 -9.309 -5.892 1.00 0.00 N ATOM 548 CA GLY A 39 -1.727 -9.919 -6.492 1.00 0.00 C ATOM 549 C GLY A 39 -2.992 -9.127 -6.225 1.00 0.00 C ATOM 550 O GLY A 39 -3.755 -8.833 -7.147 1.00 0.00 O ATOM 0 H GLY A 39 -0.260 -8.432 -6.322 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.577 -10.007 -7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.846 -10.930 -6.103 1.00 0.00 H new ATOM 554 N HIS A 40 -3.217 -8.781 -4.962 1.00 0.00 N ATOM 555 CA HIS A 40 -4.400 -8.020 -4.577 1.00 0.00 C ATOM 556 C HIS A 40 -4.757 -6.992 -5.647 1.00 0.00 C ATOM 557 O HIS A 40 -3.879 -6.449 -6.316 1.00 0.00 O ATOM 558 CB HIS A 40 -4.168 -7.319 -3.238 1.00 0.00 C ATOM 559 CG HIS A 40 -3.987 -8.265 -2.090 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.350 -7.914 -0.919 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.366 -9.555 -1.939 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.344 -8.948 -0.097 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.954 -9.957 -0.692 1.00 0.00 N ATOM 0 H HIS A 40 -2.596 -9.015 -4.188 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.232 -8.717 -4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.286 -6.684 -3.318 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.014 -6.664 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.894 -10.157 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.913 -8.965 0.893 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.096 -10.884 -0.291 1.00 0.00 H new ATOM 571 N ASN A 41 -6.051 -6.732 -5.802 1.00 0.00 N ATOM 572 CA ASN A 41 -6.523 -5.771 -6.792 1.00 0.00 C ATOM 573 C ASN A 41 -6.934 -4.461 -6.126 1.00 0.00 C ATOM 574 O ASN A 41 -7.704 -4.456 -5.165 1.00 0.00 O ATOM 575 CB ASN A 41 -7.704 -6.351 -7.574 1.00 0.00 C ATOM 576 CG ASN A 41 -7.272 -7.400 -8.580 1.00 0.00 C ATOM 577 OD1 ASN A 41 -7.017 -7.092 -9.744 1.00 0.00 O ATOM 578 ND2 ASN A 41 -7.187 -8.648 -8.133 1.00 0.00 N ATOM 0 H ASN A 41 -6.791 -7.173 -5.255 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.704 -5.566 -7.482 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.416 -6.792 -6.877 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.223 -5.545 -8.093 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.901 -9.397 -8.763 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.408 -8.857 -7.159 1.00 0.00 H new ATOM 585 N PHE A 42 -6.417 -3.352 -6.643 1.00 0.00 N ATOM 586 CA PHE A 42 -6.729 -2.036 -6.099 1.00 0.00 C ATOM 587 C PHE A 42 -7.200 -1.090 -7.199 1.00 0.00 C ATOM 588 O PHE A 42 -7.152 -1.424 -8.384 1.00 0.00 O ATOM 589 CB PHE A 42 -5.504 -1.448 -5.395 1.00 0.00 C ATOM 590 CG PHE A 42 -5.113 -2.193 -4.150 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.932 -2.178 -3.032 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.927 -2.907 -4.098 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.575 -2.863 -1.885 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.565 -3.593 -2.954 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.390 -3.570 -1.846 1.00 0.00 C ATOM 0 H PHE A 42 -5.779 -3.338 -7.439 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.535 -2.152 -5.375 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.662 -1.447 -6.088 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.707 -0.408 -5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.859 -1.625 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.278 -2.928 -4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.222 -2.845 -1.021 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.638 -4.147 -2.926 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.108 -4.104 -0.951 1.00 0.00 H new ATOM 605 N CYS A 43 -7.656 0.092 -6.800 1.00 0.00 N ATOM 606 CA CYS A 43 -8.137 1.088 -7.750 1.00 0.00 C ATOM 607 C CYS A 43 -7.101 2.189 -7.955 1.00 0.00 C ATOM 608 O CYS A 43 -6.487 2.665 -7.000 1.00 0.00 O ATOM 609 CB CYS A 43 -9.453 1.696 -7.261 1.00 0.00 C ATOM 610 SG CYS A 43 -9.247 3.173 -6.215 1.00 0.00 S ATOM 0 H CYS A 43 -7.703 0.384 -5.824 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.307 0.591 -8.705 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -10.063 1.958 -8.125 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.003 0.941 -6.700 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.170 3.189 -5.300 1.00 0.00 H new ATOM 615 N LEU A 44 -6.912 2.590 -9.208 1.00 0.00 N ATOM 616 CA LEU A 44 -5.951 3.635 -9.540 1.00 0.00 C ATOM 617 C LEU A 44 -6.031 4.786 -8.541 1.00 0.00 C ATOM 618 O LEU A 44 -5.068 5.072 -7.829 1.00 0.00 O ATOM 619 CB LEU A 44 -6.203 4.156 -10.956 1.00 0.00 C ATOM 620 CG LEU A 44 -5.320 5.319 -11.410 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.947 4.816 -11.825 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.981 6.075 -12.554 1.00 0.00 C ATOM 0 H LEU A 44 -7.412 2.207 -10.010 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.951 3.204 -9.491 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.069 3.330 -11.655 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.245 4.468 -11.027 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.195 6.004 -10.572 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.333 5.658 -12.145 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.471 4.320 -10.980 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.052 4.110 -12.648 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.339 6.899 -12.864 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.136 5.399 -13.395 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.942 6.469 -12.223 1.00 0.00 H new ATOM 634 N LYS A 45 -7.185 5.441 -8.492 1.00 0.00 N ATOM 635 CA LYS A 45 -7.394 6.558 -7.578 1.00 0.00 C ATOM 636 C LYS A 45 -6.696 6.308 -6.245 1.00 0.00 C ATOM 637 O LYS A 45 -6.211 7.239 -5.602 1.00 0.00 O ATOM 638 CB LYS A 45 -8.890 6.783 -7.348 1.00 0.00 C ATOM 639 CG LYS A 45 -9.694 6.885 -8.633 1.00 0.00 C ATOM 640 CD LYS A 45 -10.988 7.653 -8.421 1.00 0.00 C ATOM 641 CE LYS A 45 -12.106 6.740 -7.943 1.00 0.00 C ATOM 642 NZ LYS A 45 -13.370 7.490 -7.704 1.00 0.00 N ATOM 0 H LYS A 45 -7.991 5.218 -9.075 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.964 7.451 -8.032 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.284 5.964 -6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.027 7.697 -6.770 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.097 7.380 -9.399 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.920 5.885 -9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.826 8.445 -7.690 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.283 8.134 -9.353 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.281 5.961 -8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.800 6.242 -7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.108 6.833 -7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.210 8.217 -6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.676 7.945 -8.588 1.00 0.00 H new ATOM 656 N CYS A 46 -6.647 5.044 -5.836 1.00 0.00 N ATOM 657 CA CYS A 46 -6.007 4.671 -4.580 1.00 0.00 C ATOM 658 C CYS A 46 -4.518 4.409 -4.785 1.00 0.00 C ATOM 659 O CYS A 46 -3.674 5.195 -4.354 1.00 0.00 O ATOM 660 CB CYS A 46 -6.679 3.428 -3.992 1.00 0.00 C ATOM 661 SG CYS A 46 -8.034 3.795 -2.831 1.00 0.00 S ATOM 0 H CYS A 46 -7.043 4.261 -6.356 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.119 5.501 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.068 2.818 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.926 2.830 -3.478 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.175 3.562 -3.408 1.00 0.00 H new ATOM 666 N ILE A 47 -4.204 3.299 -5.445 1.00 0.00 N ATOM 667 CA ILE A 47 -2.817 2.934 -5.708 1.00 0.00 C ATOM 668 C ILE A 47 -1.964 4.171 -5.972 1.00 0.00 C ATOM 669 O ILE A 47 -0.780 4.206 -5.634 1.00 0.00 O ATOM 670 CB ILE A 47 -2.705 1.981 -6.912 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.437 0.669 -6.622 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.244 1.716 -7.243 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.552 -0.238 -7.827 1.00 0.00 C ATOM 0 H ILE A 47 -4.891 2.637 -5.807 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.450 2.425 -4.817 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.174 2.453 -7.775 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.913 0.138 -5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.437 0.895 -6.250 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.181 1.041 -8.096 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.750 2.656 -7.487 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.753 1.261 -6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.082 -1.149 -7.548 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.102 0.274 -8.617 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.555 -0.494 -8.186 1.00 0.00 H new ATOM 685 N THR A 48 -2.574 5.186 -6.577 1.00 0.00 N ATOM 686 CA THR A 48 -1.871 6.425 -6.885 1.00 0.00 C ATOM 687 C THR A 48 -1.806 7.338 -5.666 1.00 0.00 C ATOM 688 O THR A 48 -0.753 7.892 -5.351 1.00 0.00 O ATOM 689 CB THR A 48 -2.548 7.181 -8.044 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.686 6.318 -9.178 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.742 8.412 -8.431 1.00 0.00 C ATOM 0 H THR A 48 -3.553 5.174 -6.863 1.00 0.00 H new ATOM 0 HA THR A 48 -0.859 6.149 -7.183 1.00 0.00 H new ATOM 0 HB THR A 48 -3.535 7.503 -7.711 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.451 5.721 -9.043 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.239 8.930 -9.251 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.665 9.081 -7.574 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.743 8.109 -8.746 1.00 0.00 H new ATOM 699 N GLN A 49 -2.937 7.490 -4.985 1.00 0.00 N ATOM 700 CA GLN A 49 -3.006 8.337 -3.801 1.00 0.00 C ATOM 701 C GLN A 49 -1.950 7.931 -2.778 1.00 0.00 C ATOM 702 O GLN A 49 -1.179 8.765 -2.304 1.00 0.00 O ATOM 703 CB GLN A 49 -4.399 8.258 -3.172 1.00 0.00 C ATOM 704 CG GLN A 49 -4.720 9.426 -2.254 1.00 0.00 C ATOM 705 CD GLN A 49 -5.108 10.678 -3.017 1.00 0.00 C ATOM 706 OE1 GLN A 49 -6.065 10.675 -3.791 1.00 0.00 O ATOM 707 NE2 GLN A 49 -4.364 11.757 -2.801 1.00 0.00 N ATOM 0 H GLN A 49 -3.817 7.038 -5.233 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.811 9.364 -4.109 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -5.145 8.215 -3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.481 7.330 -2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.534 9.145 -1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.854 9.640 -1.628 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.580 11.714 -2.150 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.577 12.629 -3.286 1.00 0.00 H new ATOM 716 N ILE A 50 -1.922 6.645 -2.443 1.00 0.00 N ATOM 717 CA ILE A 50 -0.960 6.129 -1.477 1.00 0.00 C ATOM 718 C ILE A 50 0.412 6.767 -1.673 1.00 0.00 C ATOM 719 O ILE A 50 1.095 7.103 -0.708 1.00 0.00 O ATOM 720 CB ILE A 50 -0.822 4.599 -1.583 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.154 3.921 -1.253 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.276 4.101 -0.655 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.268 2.516 -1.799 1.00 0.00 C ATOM 0 H ILE A 50 -2.554 5.942 -2.826 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.339 6.384 -0.487 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.549 4.343 -2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.280 3.893 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.969 4.525 -1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.362 3.018 -0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.224 4.563 -0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.030 4.365 0.374 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.237 2.097 -1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.174 2.539 -2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.475 1.897 -1.379 1.00 0.00 H new ATOM 840 N LYS A 59 4.841 -0.633 -0.955 1.00 0.00 N ATOM 841 CA LYS A 59 4.339 -1.895 -0.423 1.00 0.00 C ATOM 842 C LYS A 59 2.814 -1.899 -0.382 1.00 0.00 C ATOM 843 O LYS A 59 2.184 -0.853 -0.230 1.00 0.00 O ATOM 844 CB LYS A 59 4.898 -2.139 0.980 1.00 0.00 C ATOM 845 CG LYS A 59 4.225 -1.306 2.057 1.00 0.00 C ATOM 846 CD LYS A 59 4.915 0.036 2.237 1.00 0.00 C ATOM 847 CE LYS A 59 4.413 0.759 3.477 1.00 0.00 C ATOM 848 NZ LYS A 59 5.462 1.631 4.074 1.00 0.00 N ATOM 0 HA LYS A 59 4.670 -2.697 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.788 -3.195 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.966 -1.922 0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.179 -1.146 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.237 -1.852 3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.992 -0.115 2.313 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.742 0.656 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.543 1.363 3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.085 0.028 4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.080 2.106 4.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.282 1.052 4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.757 2.345 3.378 1.00 0.00 H new ATOM 862 N CYS A 60 2.227 -3.084 -0.517 1.00 0.00 N ATOM 863 CA CYS A 60 0.776 -3.225 -0.494 1.00 0.00 C ATOM 864 C CYS A 60 0.231 -3.011 0.915 1.00 0.00 C ATOM 865 O CYS A 60 0.793 -3.483 1.904 1.00 0.00 O ATOM 866 CB CYS A 60 0.369 -4.609 -1.005 1.00 0.00 C ATOM 867 SG CYS A 60 -1.399 -4.991 -0.791 1.00 0.00 S ATOM 0 H CYS A 60 2.734 -3.960 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 60 0.352 -2.464 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.620 -4.682 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.958 -5.364 -0.485 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.106 -4.224 -1.567 1.00 0.00 H new ATOM 872 N PRO A 61 -0.891 -2.282 1.011 1.00 0.00 N ATOM 873 CA PRO A 61 -1.538 -1.989 2.294 1.00 0.00 C ATOM 874 C PRO A 61 -2.172 -3.227 2.920 1.00 0.00 C ATOM 875 O PRO A 61 -2.109 -3.422 4.134 1.00 0.00 O ATOM 876 CB PRO A 61 -2.615 -0.967 1.923 1.00 0.00 C ATOM 877 CG PRO A 61 -2.911 -1.233 0.487 1.00 0.00 C ATOM 878 CD PRO A 61 -1.616 -1.689 -0.125 1.00 0.00 C ATOM 0 HA PRO A 61 -0.826 -1.628 3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.505 -1.089 2.540 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.261 0.053 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.682 -1.996 0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.282 -0.335 -0.008 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.781 -2.416 -0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.064 -0.858 -0.564 1.00 0.00 H new ATOM 886 N LEU A 62 -2.781 -4.061 2.084 1.00 0.00 N ATOM 887 CA LEU A 62 -3.426 -5.281 2.556 1.00 0.00 C ATOM 888 C LEU A 62 -2.395 -6.270 3.090 1.00 0.00 C ATOM 889 O LEU A 62 -2.617 -6.925 4.110 1.00 0.00 O ATOM 890 CB LEU A 62 -4.230 -5.926 1.425 1.00 0.00 C ATOM 891 CG LEU A 62 -5.556 -5.251 1.075 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.190 -5.916 -0.137 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.505 -5.289 2.264 1.00 0.00 C ATOM 0 H LEU A 62 -2.842 -3.915 1.076 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.102 -5.015 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.608 -5.946 0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.433 -6.962 1.696 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.356 -4.208 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.133 -5.422 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.516 -5.835 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.376 -6.968 0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.444 -4.804 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.698 -6.325 2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.054 -4.765 3.107 1.00 0.00 H new ATOM 905 N CYS A 63 -1.266 -6.373 2.397 1.00 0.00 N ATOM 906 CA CYS A 63 -0.199 -7.281 2.802 1.00 0.00 C ATOM 907 C CYS A 63 1.166 -6.613 2.660 1.00 0.00 C ATOM 908 O CYS A 63 1.641 -6.377 1.549 1.00 0.00 O ATOM 909 CB CYS A 63 -0.244 -8.560 1.964 1.00 0.00 C ATOM 910 SG CYS A 63 0.118 -8.303 0.197 1.00 0.00 S ATOM 0 H CYS A 63 -1.066 -5.839 1.552 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.351 -7.537 3.851 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.472 -9.274 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.232 -9.010 2.060 1.00 0.00 H new ATOM 0 HG CYS A 63 1.038 -7.393 0.070 1.00 0.00 H new ATOM 915 N LYS A 64 1.791 -6.312 3.793 1.00 0.00 N ATOM 916 CA LYS A 64 3.102 -5.674 3.797 1.00 0.00 C ATOM 917 C LYS A 64 4.105 -6.484 2.982 1.00 0.00 C ATOM 918 O LYS A 64 4.781 -7.367 3.509 1.00 0.00 O ATOM 919 CB LYS A 64 3.609 -5.511 5.232 1.00 0.00 C ATOM 920 CG LYS A 64 2.718 -4.635 6.096 1.00 0.00 C ATOM 921 CD LYS A 64 2.779 -3.180 5.663 1.00 0.00 C ATOM 922 CE LYS A 64 4.013 -2.484 6.218 1.00 0.00 C ATOM 923 NZ LYS A 64 3.750 -1.866 7.547 1.00 0.00 N ATOM 0 H LYS A 64 1.411 -6.500 4.721 1.00 0.00 H new ATOM 0 HA LYS A 64 3.000 -4.690 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.693 -6.495 5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.611 -5.083 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.689 -4.990 6.037 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.025 -4.719 7.139 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.787 -3.123 4.575 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.883 -2.660 6.003 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.827 -3.204 6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.342 -1.715 5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.615 -1.402 7.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.991 -1.161 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.461 -2.603 8.221 1.00 0.00 H new