USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=13 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 38 CYS SG : rot -171:sc= -2.93 USER MOD Set 1.2: A 40 HIS : no HD1:sc= -1.92 K(o=-5.3,f=-8!) USER MOD Set 1.3: A 60 CYS SG : rot 53:sc= 0.618 USER MOD Set 1.4: A 63 CYS SG : rot 35:sc= -1.04 USER MOD Set 2.1: A 35 THR OG1 : rot -32:sc= 1.25 USER MOD Set 2.2: A 41 ASN : amide:sc= 1.05 K(o=2.3,f=-0.97) USER MOD Set 3.1: A 23 CYS SG : rot 162:sc= -1.08 USER MOD Set 3.2: A 26 CYS SG : rot 136:sc= 0.0838 USER MOD Set 3.3: A 43 CYS SG : rot -148:sc= -0.795 USER MOD Set 3.4: A 46 CYS SG : rot 101:sc= -4.48! USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= -0.0675 (180deg=-0.477) USER MOD Single : A 45 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.00876) USER MOD Single : A 48 THR OG1 : rot -160:sc= -0.204 USER MOD Single : A 49 GLN : amide:sc= -0.363 X(o=-0.36,f=0) USER MOD Single : A 59 LYS NZ :NH3+ -130:sc= 0.0662 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -0.0276 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.953 -6.175 -8.443 1.00 0.00 N ATOM 267 CA VAL A 21 -15.058 -6.135 -7.293 1.00 0.00 C ATOM 268 C VAL A 21 -14.911 -4.714 -6.760 1.00 0.00 C ATOM 269 O VAL A 21 -14.798 -3.760 -7.530 1.00 0.00 O ATOM 270 CB VAL A 21 -13.663 -6.685 -7.648 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.064 -5.910 -8.812 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.746 -6.634 -6.435 1.00 0.00 C ATOM 0 HA VAL A 21 -15.504 -6.765 -6.523 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.769 -7.726 -7.952 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.079 -6.312 -9.049 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.713 -6.003 -9.683 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.971 -4.859 -8.540 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.765 -7.026 -6.704 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.645 -5.602 -6.099 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.170 -7.237 -5.632 1.00 0.00 H new ATOM 282 N ILE A 22 -14.913 -4.581 -5.438 1.00 0.00 N ATOM 283 CA ILE A 22 -14.779 -3.277 -4.801 1.00 0.00 C ATOM 284 C ILE A 22 -13.388 -3.099 -4.201 1.00 0.00 C ATOM 285 O ILE A 22 -12.750 -4.067 -3.788 1.00 0.00 O ATOM 286 CB ILE A 22 -15.833 -3.078 -3.696 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.241 -3.273 -4.262 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.693 -1.697 -3.072 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.320 -3.299 -3.202 1.00 0.00 C ATOM 0 H ILE A 22 -15.006 -5.361 -4.787 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.935 -2.529 -5.578 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.668 -3.824 -2.919 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.455 -2.470 -4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.272 -4.207 -4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.445 -1.572 -2.293 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.699 -1.593 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.835 -0.935 -3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.292 -3.440 -3.675 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.131 -4.120 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.316 -2.356 -2.656 1.00 0.00 H new ATOM 301 N CYS A 23 -12.925 -1.854 -4.153 1.00 0.00 N ATOM 302 CA CYS A 23 -11.611 -1.547 -3.602 1.00 0.00 C ATOM 303 C CYS A 23 -11.635 -1.601 -2.077 1.00 0.00 C ATOM 304 O CYS A 23 -12.382 -0.879 -1.417 1.00 0.00 O ATOM 305 CB CYS A 23 -11.150 -0.164 -4.067 1.00 0.00 C ATOM 306 SG CYS A 23 -9.451 0.260 -3.566 1.00 0.00 S ATOM 0 H CYS A 23 -13.441 -1.041 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.908 -2.297 -3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.220 -0.116 -5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.833 0.587 -3.670 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.012 1.237 -4.303 1.00 0.00 H new ATOM 311 N PRO A 24 -10.797 -2.477 -1.503 1.00 0.00 N ATOM 312 CA PRO A 24 -10.702 -2.647 -0.050 1.00 0.00 C ATOM 313 C PRO A 24 -10.066 -1.441 0.634 1.00 0.00 C ATOM 314 O PRO A 24 -9.806 -1.464 1.837 1.00 0.00 O ATOM 315 CB PRO A 24 -9.811 -3.882 0.106 1.00 0.00 C ATOM 316 CG PRO A 24 -8.997 -3.921 -1.141 1.00 0.00 C ATOM 317 CD PRO A 24 -9.878 -3.370 -2.228 1.00 0.00 C ATOM 0 HA PRO A 24 -11.683 -2.752 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.178 -3.804 0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.406 -4.788 0.219 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.090 -3.325 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.684 -4.939 -1.371 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.300 -2.829 -2.978 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.415 -4.162 -2.750 1.00 0.00 H new ATOM 325 N ILE A 25 -9.819 -0.390 -0.140 1.00 0.00 N ATOM 326 CA ILE A 25 -9.215 0.825 0.392 1.00 0.00 C ATOM 327 C ILE A 25 -10.236 1.954 0.480 1.00 0.00 C ATOM 328 O ILE A 25 -10.534 2.454 1.565 1.00 0.00 O ATOM 329 CB ILE A 25 -8.028 1.289 -0.472 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.902 0.253 -0.429 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.525 2.644 0.001 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.722 0.606 -1.307 1.00 0.00 C ATOM 0 H ILE A 25 -10.028 -0.355 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.854 0.585 1.392 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.366 1.389 -1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.559 0.144 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.298 -0.715 -0.738 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.686 2.958 -0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.328 3.377 -0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.200 2.570 1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.963 -0.172 -1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.051 0.687 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.301 1.558 -0.985 1.00 0.00 H new ATOM 344 N CYS A 26 -10.773 2.350 -0.669 1.00 0.00 N ATOM 345 CA CYS A 26 -11.763 3.419 -0.724 1.00 0.00 C ATOM 346 C CYS A 26 -13.178 2.849 -0.737 1.00 0.00 C ATOM 347 O CYS A 26 -14.141 3.540 -0.401 1.00 0.00 O ATOM 348 CB CYS A 26 -11.539 4.288 -1.963 1.00 0.00 C ATOM 349 SG CYS A 26 -11.621 3.373 -3.536 1.00 0.00 S ATOM 0 H CYS A 26 -10.539 1.946 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.646 4.035 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.286 5.082 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.564 4.769 -1.885 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.328 4.047 -4.394 1.00 0.00 H new ATOM 354 N LEU A 27 -13.297 1.585 -1.128 1.00 0.00 N ATOM 355 CA LEU A 27 -14.595 0.921 -1.186 1.00 0.00 C ATOM 356 C LEU A 27 -15.430 1.457 -2.344 1.00 0.00 C ATOM 357 O LEU A 27 -16.622 1.726 -2.191 1.00 0.00 O ATOM 358 CB LEU A 27 -15.347 1.113 0.132 1.00 0.00 C ATOM 359 CG LEU A 27 -14.535 0.888 1.408 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.237 1.510 2.605 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.302 -0.598 1.637 1.00 0.00 C ATOM 0 H LEU A 27 -12.511 0.999 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.424 -0.143 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.747 2.127 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.199 0.433 0.143 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.566 1.373 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.644 1.339 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.351 2.582 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.220 1.055 2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.723 -0.739 2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.261 -1.106 1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.755 -1.015 0.792 1.00 0.00 H new ATOM 373 N ASP A 28 -14.798 1.608 -3.502 1.00 0.00 N ATOM 374 CA ASP A 28 -15.483 2.109 -4.688 1.00 0.00 C ATOM 375 C ASP A 28 -15.328 1.139 -5.855 1.00 0.00 C ATOM 376 O ASP A 28 -14.240 0.617 -6.101 1.00 0.00 O ATOM 377 CB ASP A 28 -14.938 3.484 -5.076 1.00 0.00 C ATOM 378 CG ASP A 28 -14.758 4.394 -3.877 1.00 0.00 C ATOM 379 OD1 ASP A 28 -15.509 4.234 -2.893 1.00 0.00 O ATOM 380 OD2 ASP A 28 -13.867 5.269 -3.924 1.00 0.00 O ATOM 0 H ASP A 28 -13.812 1.391 -3.645 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.543 2.201 -4.453 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.981 3.362 -5.583 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.618 3.954 -5.787 1.00 0.00 H new ATOM 385 N ILE A 29 -16.423 0.901 -6.570 1.00 0.00 N ATOM 386 CA ILE A 29 -16.408 -0.006 -7.711 1.00 0.00 C ATOM 387 C ILE A 29 -15.082 0.075 -8.460 1.00 0.00 C ATOM 388 O ILE A 29 -14.818 1.043 -9.174 1.00 0.00 O ATOM 389 CB ILE A 29 -17.557 0.301 -8.689 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.909 0.138 -7.990 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.472 -0.606 -9.908 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.068 0.709 -8.776 1.00 0.00 C ATOM 0 H ILE A 29 -17.331 1.324 -6.379 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.538 -1.013 -7.315 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.464 1.335 -9.022 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.090 -0.922 -7.809 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.866 0.625 -7.016 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.291 -0.377 -10.590 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.521 -0.445 -10.416 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.543 -1.647 -9.593 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.994 0.558 -8.221 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.910 1.776 -8.934 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.137 0.205 -9.740 1.00 0.00 H new ATOM 404 N LEU A 30 -14.253 -0.950 -8.295 1.00 0.00 N ATOM 405 CA LEU A 30 -12.954 -0.997 -8.957 1.00 0.00 C ATOM 406 C LEU A 30 -13.113 -0.937 -10.473 1.00 0.00 C ATOM 407 O LEU A 30 -13.170 -1.969 -11.141 1.00 0.00 O ATOM 408 CB LEU A 30 -12.204 -2.270 -8.561 1.00 0.00 C ATOM 409 CG LEU A 30 -11.395 -2.197 -7.265 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.295 -3.571 -6.621 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.009 -1.629 -7.532 1.00 0.00 C ATOM 0 H LEU A 30 -14.457 -1.759 -7.709 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.378 -0.129 -8.636 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.927 -3.080 -8.469 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.528 -2.537 -9.373 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.911 -1.531 -6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.716 -3.500 -5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.295 -3.940 -6.393 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.802 -4.259 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.448 -1.585 -6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.484 -2.269 -8.241 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.101 -0.626 -7.948 1.00 0.00 H new ATOM 423 N GLN A 31 -13.182 0.278 -11.008 1.00 0.00 N ATOM 424 CA GLN A 31 -13.333 0.472 -12.445 1.00 0.00 C ATOM 425 C GLN A 31 -12.169 -0.158 -13.204 1.00 0.00 C ATOM 426 O GLN A 31 -12.363 -0.800 -14.237 1.00 0.00 O ATOM 427 CB GLN A 31 -13.424 1.963 -12.773 1.00 0.00 C ATOM 428 CG GLN A 31 -14.707 2.616 -12.286 1.00 0.00 C ATOM 429 CD GLN A 31 -15.140 3.776 -13.160 1.00 0.00 C ATOM 430 OE1 GLN A 31 -14.703 4.911 -12.967 1.00 0.00 O ATOM 431 NE2 GLN A 31 -16.004 3.497 -14.129 1.00 0.00 N ATOM 0 H GLN A 31 -13.136 1.142 -10.468 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.255 -0.018 -12.758 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.573 2.477 -12.327 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.346 2.094 -13.852 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.502 1.871 -12.258 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.565 2.969 -11.264 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -16.340 2.542 -14.253 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -16.331 4.238 -14.749 1.00 0.00 H new ATOM 440 N LYS A 32 -10.960 0.030 -12.686 1.00 0.00 N ATOM 441 CA LYS A 32 -9.765 -0.520 -13.314 1.00 0.00 C ATOM 442 C LYS A 32 -8.857 -1.173 -12.276 1.00 0.00 C ATOM 443 O LYS A 32 -8.044 -0.515 -11.626 1.00 0.00 O ATOM 444 CB LYS A 32 -9.001 0.579 -14.055 1.00 0.00 C ATOM 445 CG LYS A 32 -9.635 0.973 -15.378 1.00 0.00 C ATOM 446 CD LYS A 32 -9.130 2.324 -15.858 1.00 0.00 C ATOM 447 CE LYS A 32 -7.732 2.219 -16.447 1.00 0.00 C ATOM 448 NZ LYS A 32 -7.706 1.361 -17.664 1.00 0.00 N ATOM 0 H LYS A 32 -10.782 0.559 -11.832 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.078 -1.281 -14.029 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.937 1.460 -13.416 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.981 0.242 -14.237 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.415 0.214 -16.128 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.719 1.007 -15.267 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.813 2.723 -16.608 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.123 3.028 -15.026 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.368 3.215 -16.697 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.053 1.810 -15.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.872 1.598 -18.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.660 0.361 -17.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.568 1.524 -18.222 1.00 0.00 H new ATOM 462 N PRO A 33 -8.995 -2.497 -12.117 1.00 0.00 N ATOM 463 CA PRO A 33 -8.194 -3.268 -11.161 1.00 0.00 C ATOM 464 C PRO A 33 -6.732 -3.372 -11.581 1.00 0.00 C ATOM 465 O PRO A 33 -6.422 -3.846 -12.674 1.00 0.00 O ATOM 466 CB PRO A 33 -8.855 -4.648 -11.176 1.00 0.00 C ATOM 467 CG PRO A 33 -9.507 -4.742 -12.512 1.00 0.00 C ATOM 468 CD PRO A 33 -9.944 -3.345 -12.858 1.00 0.00 C ATOM 0 HA PRO A 33 -8.174 -2.801 -10.176 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.120 -5.441 -11.038 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.584 -4.746 -10.372 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.814 -5.130 -13.258 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.359 -5.422 -12.484 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.893 -3.162 -13.931 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.973 -3.159 -12.552 1.00 0.00 H new ATOM 476 N VAL A 34 -5.836 -2.927 -10.706 1.00 0.00 N ATOM 477 CA VAL A 34 -4.406 -2.972 -10.986 1.00 0.00 C ATOM 478 C VAL A 34 -3.697 -3.961 -10.067 1.00 0.00 C ATOM 479 O VAL A 34 -3.622 -3.756 -8.855 1.00 0.00 O ATOM 480 CB VAL A 34 -3.759 -1.584 -10.825 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.259 -1.663 -11.066 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.407 -0.582 -11.769 1.00 0.00 C ATOM 0 H VAL A 34 -6.075 -2.531 -9.797 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.296 -3.298 -12.020 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.921 -1.243 -9.803 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.819 -0.673 -10.948 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.810 -2.348 -10.346 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.071 -2.025 -12.077 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.938 0.394 -11.642 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.278 -0.916 -12.799 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.471 -0.505 -11.544 1.00 0.00 H new ATOM 492 N THR A 35 -3.175 -5.035 -10.652 1.00 0.00 N ATOM 493 CA THR A 35 -2.473 -6.056 -9.886 1.00 0.00 C ATOM 494 C THR A 35 -1.021 -5.660 -9.644 1.00 0.00 C ATOM 495 O THR A 35 -0.303 -5.296 -10.577 1.00 0.00 O ATOM 496 CB THR A 35 -2.508 -7.419 -10.603 1.00 0.00 C ATOM 497 OG1 THR A 35 -3.856 -7.752 -10.956 1.00 0.00 O ATOM 498 CG2 THR A 35 -1.926 -8.511 -9.718 1.00 0.00 C ATOM 0 H THR A 35 -3.226 -5.220 -11.654 1.00 0.00 H new ATOM 0 HA THR A 35 -2.988 -6.143 -8.929 1.00 0.00 H new ATOM 0 HB THR A 35 -1.903 -7.345 -11.507 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.470 -7.387 -10.284 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.961 -9.464 -10.245 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.891 -8.269 -9.475 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.508 -8.583 -8.799 1.00 0.00 H new ATOM 506 N ILE A 36 -0.593 -5.734 -8.388 1.00 0.00 N ATOM 507 CA ILE A 36 0.774 -5.385 -8.025 1.00 0.00 C ATOM 508 C ILE A 36 1.602 -6.632 -7.735 1.00 0.00 C ATOM 509 O ILE A 36 1.103 -7.754 -7.820 1.00 0.00 O ATOM 510 CB ILE A 36 0.811 -4.460 -6.795 1.00 0.00 C ATOM 511 CG1 ILE A 36 0.082 -5.111 -5.618 1.00 0.00 C ATOM 512 CG2 ILE A 36 0.193 -3.110 -7.127 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.148 -4.300 -4.343 1.00 0.00 C ATOM 0 H ILE A 36 -1.174 -6.033 -7.605 1.00 0.00 H new ATOM 0 HA ILE A 36 1.202 -4.859 -8.878 1.00 0.00 H new ATOM 0 HB ILE A 36 1.851 -4.301 -6.511 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.963 -5.264 -5.888 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.511 -6.096 -5.435 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.227 -2.468 -6.247 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.752 -2.644 -7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.843 -3.250 -7.434 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.390 -4.822 -3.552 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.189 -4.169 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.308 -3.324 -4.509 1.00 0.00 H new ATOM 525 N ASP A 37 2.868 -6.428 -7.390 1.00 0.00 N ATOM 526 CA ASP A 37 3.765 -7.536 -7.083 1.00 0.00 C ATOM 527 C ASP A 37 3.097 -8.531 -6.139 1.00 0.00 C ATOM 528 O ASP A 37 3.189 -9.744 -6.332 1.00 0.00 O ATOM 529 CB ASP A 37 5.061 -7.014 -6.461 1.00 0.00 C ATOM 530 CG ASP A 37 6.121 -6.707 -7.500 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.785 -6.062 -8.516 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.285 -7.112 -7.299 1.00 0.00 O ATOM 0 H ASP A 37 3.297 -5.505 -7.316 1.00 0.00 H new ATOM 0 HA ASP A 37 4.000 -8.050 -8.015 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.847 -6.112 -5.887 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.447 -7.754 -5.760 1.00 0.00 H new ATOM 537 N CYS A 38 2.426 -8.010 -5.118 1.00 0.00 N ATOM 538 CA CYS A 38 1.743 -8.851 -4.142 1.00 0.00 C ATOM 539 C CYS A 38 0.615 -9.641 -4.800 1.00 0.00 C ATOM 540 O CYS A 38 0.253 -10.724 -4.342 1.00 0.00 O ATOM 541 CB CYS A 38 1.185 -7.997 -3.003 1.00 0.00 C ATOM 542 SG CYS A 38 -0.514 -7.403 -3.282 1.00 0.00 S ATOM 0 H CYS A 38 2.340 -7.009 -4.945 1.00 0.00 H new ATOM 0 HA CYS A 38 2.469 -9.556 -3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.208 -8.579 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.839 -7.138 -2.854 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.828 -6.539 -2.363 1.00 0.00 H new ATOM 547 N GLY A 39 0.064 -9.091 -5.878 1.00 0.00 N ATOM 548 CA GLY A 39 -1.016 -9.757 -6.581 1.00 0.00 C ATOM 549 C GLY A 39 -2.348 -9.059 -6.392 1.00 0.00 C ATOM 550 O GLY A 39 -3.059 -8.789 -7.361 1.00 0.00 O ATOM 0 H GLY A 39 0.347 -8.196 -6.277 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.780 -9.802 -7.644 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.095 -10.785 -6.229 1.00 0.00 H new ATOM 554 N HIS A 40 -2.689 -8.766 -5.141 1.00 0.00 N ATOM 555 CA HIS A 40 -3.946 -8.096 -4.828 1.00 0.00 C ATOM 556 C HIS A 40 -4.280 -7.047 -5.884 1.00 0.00 C ATOM 557 O HIS A 40 -3.391 -6.518 -6.550 1.00 0.00 O ATOM 558 CB HIS A 40 -3.870 -7.441 -3.448 1.00 0.00 C ATOM 559 CG HIS A 40 -3.697 -8.422 -2.329 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.169 -8.078 -1.103 1.00 0.00 N ATOM 561 CD2 HIS A 40 -3.988 -9.741 -2.255 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.140 -9.145 -0.324 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.632 -10.167 -0.999 1.00 0.00 N ATOM 0 H HIS A 40 -2.112 -8.982 -4.328 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.737 -8.846 -4.823 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.039 -6.736 -3.434 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.779 -6.864 -3.278 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.420 -10.346 -3.038 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.776 -9.176 0.692 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.732 -11.118 -0.645 1.00 0.00 H new ATOM 571 N ASN A 41 -5.568 -6.751 -6.032 1.00 0.00 N ATOM 572 CA ASN A 41 -6.019 -5.766 -7.008 1.00 0.00 C ATOM 573 C ASN A 41 -6.528 -4.506 -6.314 1.00 0.00 C ATOM 574 O ASN A 41 -7.382 -4.574 -5.429 1.00 0.00 O ATOM 575 CB ASN A 41 -7.121 -6.358 -7.889 1.00 0.00 C ATOM 576 CG ASN A 41 -6.597 -7.426 -8.830 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.201 -7.135 -9.959 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.594 -8.671 -8.368 1.00 0.00 N ATOM 0 H ASN A 41 -6.317 -7.179 -5.488 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.169 -5.496 -7.634 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.899 -6.785 -7.256 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.585 -5.561 -8.470 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.254 -9.432 -8.956 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.932 -8.866 -7.425 1.00 0.00 H new ATOM 585 N PHE A 42 -5.999 -3.358 -6.722 1.00 0.00 N ATOM 586 CA PHE A 42 -6.400 -2.082 -6.140 1.00 0.00 C ATOM 587 C PHE A 42 -6.894 -1.123 -7.219 1.00 0.00 C ATOM 588 O PHE A 42 -6.759 -1.391 -8.413 1.00 0.00 O ATOM 589 CB PHE A 42 -5.230 -1.454 -5.381 1.00 0.00 C ATOM 590 CG PHE A 42 -4.827 -2.225 -4.156 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.668 -2.296 -3.058 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.606 -2.877 -4.103 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.301 -3.005 -1.930 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.233 -3.588 -2.978 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.081 -3.651 -1.890 1.00 0.00 C ATOM 0 H PHE A 42 -5.292 -3.284 -7.453 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.217 -2.270 -5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.373 -1.377 -6.050 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.499 -0.439 -5.089 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.622 -1.791 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.938 -2.829 -4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.967 -3.054 -1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.279 -4.094 -2.950 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.791 -4.205 -1.009 1.00 0.00 H new ATOM 605 N CYS A 43 -7.469 -0.004 -6.790 1.00 0.00 N ATOM 606 CA CYS A 43 -7.985 0.995 -7.717 1.00 0.00 C ATOM 607 C CYS A 43 -6.972 2.117 -7.926 1.00 0.00 C ATOM 608 O CYS A 43 -6.361 2.603 -6.974 1.00 0.00 O ATOM 609 CB CYS A 43 -9.302 1.573 -7.196 1.00 0.00 C ATOM 610 SG CYS A 43 -9.106 3.068 -6.174 1.00 0.00 S ATOM 0 H CYS A 43 -7.589 0.233 -5.805 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.164 0.507 -8.675 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.944 1.808 -8.045 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.815 0.810 -6.610 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.036 3.098 -5.267 1.00 0.00 H new ATOM 615 N LEU A 44 -6.800 2.525 -9.179 1.00 0.00 N ATOM 616 CA LEU A 44 -5.862 3.590 -9.515 1.00 0.00 C ATOM 617 C LEU A 44 -5.986 4.753 -8.536 1.00 0.00 C ATOM 618 O LEU A 44 -5.015 5.134 -7.881 1.00 0.00 O ATOM 619 CB LEU A 44 -6.107 4.082 -10.942 1.00 0.00 C ATOM 620 CG LEU A 44 -5.099 5.094 -11.486 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.872 4.383 -12.035 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.740 5.961 -12.560 1.00 0.00 C ATOM 0 H LEU A 44 -7.298 2.134 -9.979 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.852 3.186 -9.445 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.118 3.218 -11.606 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.100 4.530 -10.985 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.783 5.740 -10.666 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.166 5.120 -12.418 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.400 3.806 -11.240 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.170 3.713 -12.841 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.008 6.676 -12.936 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.085 5.330 -13.379 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.587 6.499 -12.135 1.00 0.00 H new ATOM 634 N LYS A 45 -7.186 5.314 -8.440 1.00 0.00 N ATOM 635 CA LYS A 45 -7.440 6.431 -7.538 1.00 0.00 C ATOM 636 C LYS A 45 -6.732 6.225 -6.203 1.00 0.00 C ATOM 637 O LYS A 45 -6.348 7.187 -5.537 1.00 0.00 O ATOM 638 CB LYS A 45 -8.944 6.598 -7.309 1.00 0.00 C ATOM 639 CG LYS A 45 -9.739 6.773 -8.592 1.00 0.00 C ATOM 640 CD LYS A 45 -9.927 8.241 -8.935 1.00 0.00 C ATOM 641 CE LYS A 45 -8.820 8.746 -9.848 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.015 8.301 -11.255 1.00 0.00 N ATOM 0 H LYS A 45 -7.999 5.013 -8.977 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.047 7.336 -8.002 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.321 5.726 -6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.111 7.463 -6.667 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.225 6.270 -9.411 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.713 6.296 -8.486 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.893 8.382 -9.420 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.942 8.831 -8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.789 9.835 -9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.857 8.387 -9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.093 8.247 -11.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.465 7.363 -11.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.624 8.981 -11.753 1.00 0.00 H new ATOM 656 N CYS A 46 -6.560 4.965 -5.818 1.00 0.00 N ATOM 657 CA CYS A 46 -5.896 4.632 -4.564 1.00 0.00 C ATOM 658 C CYS A 46 -4.398 4.437 -4.776 1.00 0.00 C ATOM 659 O CYS A 46 -3.585 5.229 -4.296 1.00 0.00 O ATOM 660 CB CYS A 46 -6.506 3.365 -3.961 1.00 0.00 C ATOM 661 SG CYS A 46 -7.872 3.678 -2.797 1.00 0.00 S ATOM 0 H CYS A 46 -6.872 4.157 -6.357 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.042 5.462 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.870 2.730 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.724 2.808 -3.445 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.008 3.477 -3.397 1.00 0.00 H new ATOM 666 N ILE A 47 -4.040 3.380 -5.497 1.00 0.00 N ATOM 667 CA ILE A 47 -2.640 3.083 -5.773 1.00 0.00 C ATOM 668 C ILE A 47 -1.861 4.354 -6.092 1.00 0.00 C ATOM 669 O ILE A 47 -0.751 4.557 -5.597 1.00 0.00 O ATOM 670 CB ILE A 47 -2.495 2.098 -6.948 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.129 0.751 -6.593 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.029 1.919 -7.312 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.207 -0.207 -7.762 1.00 0.00 C ATOM 0 H ILE A 47 -4.700 2.715 -5.901 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.231 2.625 -4.872 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.016 2.508 -7.813 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.553 0.288 -5.792 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.134 0.922 -6.206 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.943 1.220 -8.144 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.606 2.881 -7.601 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.486 1.528 -6.452 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.667 -1.140 -7.437 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.807 0.236 -8.556 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.203 -0.408 -8.135 1.00 0.00 H new ATOM 685 N THR A 48 -2.450 5.211 -6.920 1.00 0.00 N ATOM 686 CA THR A 48 -1.812 6.464 -7.304 1.00 0.00 C ATOM 687 C THR A 48 -1.692 7.408 -6.114 1.00 0.00 C ATOM 688 O THR A 48 -0.600 7.869 -5.783 1.00 0.00 O ATOM 689 CB THR A 48 -2.592 7.170 -8.429 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.698 6.308 -9.568 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.907 8.468 -8.831 1.00 0.00 C ATOM 0 H THR A 48 -3.368 5.060 -7.338 1.00 0.00 H new ATOM 0 HA THR A 48 -0.815 6.213 -7.666 1.00 0.00 H new ATOM 0 HB THR A 48 -3.589 7.404 -8.057 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.898 6.842 -10.365 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.476 8.948 -9.627 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.855 9.134 -7.970 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.899 8.253 -9.185 1.00 0.00 H new ATOM 699 N GLN A 49 -2.822 7.692 -5.474 1.00 0.00 N ATOM 700 CA GLN A 49 -2.842 8.582 -4.319 1.00 0.00 C ATOM 701 C GLN A 49 -1.742 8.215 -3.329 1.00 0.00 C ATOM 702 O GLN A 49 -1.025 9.085 -2.833 1.00 0.00 O ATOM 703 CB GLN A 49 -4.206 8.524 -3.628 1.00 0.00 C ATOM 704 CG GLN A 49 -4.279 9.352 -2.355 1.00 0.00 C ATOM 705 CD GLN A 49 -4.588 10.812 -2.625 1.00 0.00 C ATOM 706 OE1 GLN A 49 -5.686 11.289 -2.337 1.00 0.00 O ATOM 707 NE2 GLN A 49 -3.618 11.530 -3.180 1.00 0.00 N ATOM 0 H GLN A 49 -3.735 7.319 -5.735 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.663 9.598 -4.672 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.971 8.872 -4.322 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.440 7.486 -3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.045 8.938 -1.700 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.331 9.278 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.723 11.093 -3.402 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.768 12.518 -3.384 1.00 0.00 H new ATOM 716 N ILE A 50 -1.614 6.923 -3.047 1.00 0.00 N ATOM 717 CA ILE A 50 -0.600 6.442 -2.116 1.00 0.00 C ATOM 718 C ILE A 50 0.772 7.015 -2.455 1.00 0.00 C ATOM 719 O ILE A 50 1.521 7.425 -1.569 1.00 0.00 O ATOM 720 CB ILE A 50 -0.517 4.904 -2.120 1.00 0.00 C ATOM 721 CG1 ILE A 50 -1.866 4.298 -1.729 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.577 4.431 -1.174 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.021 2.851 -2.143 1.00 0.00 C ATOM 0 H ILE A 50 -2.199 6.191 -3.449 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.897 6.779 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.269 4.570 -3.127 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.990 4.374 -0.649 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.664 4.885 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.624 3.342 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.536 4.839 -1.493 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.356 4.772 -0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.001 2.487 -1.834 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.929 2.771 -3.226 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.245 2.251 -1.668 1.00 0.00 H new ATOM 840 N LYS A 59 4.172 -0.216 0.665 1.00 0.00 N ATOM 841 CA LYS A 59 3.831 -1.520 1.222 1.00 0.00 C ATOM 842 C LYS A 59 2.329 -1.772 1.136 1.00 0.00 C ATOM 843 O LYS A 59 1.545 -1.173 1.874 1.00 0.00 O ATOM 844 CB LYS A 59 4.292 -1.611 2.678 1.00 0.00 C ATOM 845 CG LYS A 59 5.801 -1.672 2.836 1.00 0.00 C ATOM 846 CD LYS A 59 6.338 -3.059 2.523 1.00 0.00 C ATOM 847 CE LYS A 59 6.193 -3.995 3.713 1.00 0.00 C ATOM 848 NZ LYS A 59 7.092 -5.177 3.602 1.00 0.00 N ATOM 0 HA LYS A 59 4.344 -2.283 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.913 -0.748 3.225 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.851 -2.497 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 59 6.267 -0.942 2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.073 -1.397 3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.805 -3.472 1.667 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.388 -2.988 2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.418 -3.453 4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.159 -4.331 3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.544 -6.046 3.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.513 -5.205 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 7.848 -5.106 4.313 1.00 0.00 H new ATOM 862 N CYS A 60 1.934 -2.663 0.233 1.00 0.00 N ATOM 863 CA CYS A 60 0.526 -2.996 0.052 1.00 0.00 C ATOM 864 C CYS A 60 -0.223 -2.935 1.380 1.00 0.00 C ATOM 865 O CYS A 60 0.245 -3.424 2.408 1.00 0.00 O ATOM 866 CB CYS A 60 0.385 -4.390 -0.562 1.00 0.00 C ATOM 867 SG CYS A 60 -1.334 -4.981 -0.678 1.00 0.00 S ATOM 0 H CYS A 60 2.569 -3.168 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 60 0.089 -2.262 -0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.823 -4.382 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.962 -5.098 0.034 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.059 -4.090 -1.287 1.00 0.00 H new ATOM 872 N PRO A 61 -1.415 -2.319 1.359 1.00 0.00 N ATOM 873 CA PRO A 61 -2.255 -2.180 2.552 1.00 0.00 C ATOM 874 C PRO A 61 -2.841 -3.512 3.007 1.00 0.00 C ATOM 875 O PRO A 61 -2.972 -3.767 4.205 1.00 0.00 O ATOM 876 CB PRO A 61 -3.368 -1.235 2.094 1.00 0.00 C ATOM 877 CG PRO A 61 -3.439 -1.421 0.617 1.00 0.00 C ATOM 878 CD PRO A 61 -2.034 -1.713 0.168 1.00 0.00 C ATOM 0 HA PRO A 61 -1.689 -1.811 3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.317 -1.481 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.141 -0.201 2.352 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.109 -2.241 0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.827 -0.527 0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.017 -2.393 -0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.513 -0.806 -0.138 1.00 0.00 H new ATOM 886 N LEU A 62 -3.191 -4.358 2.045 1.00 0.00 N ATOM 887 CA LEU A 62 -3.763 -5.666 2.348 1.00 0.00 C ATOM 888 C LEU A 62 -2.718 -6.587 2.970 1.00 0.00 C ATOM 889 O LEU A 62 -2.977 -7.247 3.976 1.00 0.00 O ATOM 890 CB LEU A 62 -4.329 -6.303 1.078 1.00 0.00 C ATOM 891 CG LEU A 62 -5.627 -5.697 0.544 1.00 0.00 C ATOM 892 CD1 LEU A 62 -5.954 -6.259 -0.831 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.773 -5.952 1.513 1.00 0.00 C ATOM 0 H LEU A 62 -3.089 -4.162 1.049 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.570 -5.525 3.067 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.573 -6.239 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.499 -7.362 1.271 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.490 -4.620 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.881 -5.816 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.144 -6.024 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.071 -7.341 -0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.689 -5.514 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.910 -7.026 1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.542 -5.499 2.477 1.00 0.00 H new ATOM 905 N CYS A 63 -1.535 -6.624 2.366 1.00 0.00 N ATOM 906 CA CYS A 63 -0.449 -7.462 2.861 1.00 0.00 C ATOM 907 C CYS A 63 0.872 -6.699 2.854 1.00 0.00 C ATOM 908 O CYS A 63 1.394 -6.348 1.795 1.00 0.00 O ATOM 909 CB CYS A 63 -0.325 -8.727 2.010 1.00 0.00 C ATOM 910 SG CYS A 63 0.129 -8.414 0.274 1.00 0.00 S ATOM 0 H CYS A 63 -1.304 -6.083 1.533 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.680 -7.745 3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.423 -9.381 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.274 -9.263 2.035 1.00 0.00 H new ATOM 0 HG CYS A 63 0.937 -7.397 0.213 1.00 0.00 H new ATOM 915 N LYS A 64 1.409 -6.446 4.042 1.00 0.00 N ATOM 916 CA LYS A 64 2.671 -5.727 4.175 1.00 0.00 C ATOM 917 C LYS A 64 3.814 -6.513 3.541 1.00 0.00 C ATOM 918 O LYS A 64 4.617 -7.133 4.239 1.00 0.00 O ATOM 919 CB LYS A 64 2.977 -5.462 5.651 1.00 0.00 C ATOM 920 CG LYS A 64 1.943 -4.587 6.339 1.00 0.00 C ATOM 921 CD LYS A 64 2.219 -3.111 6.106 1.00 0.00 C ATOM 922 CE LYS A 64 3.337 -2.604 7.004 1.00 0.00 C ATOM 923 NZ LYS A 64 2.927 -2.570 8.435 1.00 0.00 N ATOM 0 H LYS A 64 0.990 -6.728 4.928 1.00 0.00 H new ATOM 0 HA LYS A 64 2.575 -4.775 3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.042 -6.415 6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.954 -4.986 5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.949 -4.836 5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.944 -4.794 7.409 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.488 -2.951 5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.312 -2.536 6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.212 -3.245 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.632 -1.604 6.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.563 -1.939 8.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.951 -2.219 8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.981 -3.529 8.834 1.00 0.00 H new