USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=11 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 180:sc= 0 USER MOD Set 1.2: A 41 ASN : amide:sc= -0.201 K(o=-0.2,f=0.68) USER MOD Set 2.1: A 38 CYS SG : rot -168:sc= -4.14! USER MOD Set 2.2: A 40 HIS : no HD1:sc= -0.639 K(o=-5.1,f=-7.4) USER MOD Set 2.3: A 60 CYS SG : rot 64:sc= 0.671 USER MOD Set 2.4: A 63 CYS SG : rot -34:sc= -0.975 USER MOD Set 3.1: A 23 CYS SG : rot 160:sc= 0.904 USER MOD Set 3.2: A 26 CYS SG : rot -59:sc= -0.919 USER MOD Set 3.3: A 43 CYS SG : rot -142:sc= -0.412 USER MOD Set 3.4: A 46 CYS SG : rot 107:sc= -1.89 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 83:sc= 0.636 USER MOD Single : A 49 GLN : amide:sc= -1.73 K(o=-1.7,f=-2.5!) USER MOD Single : A 59 LYS NZ :NH3+ -155:sc= -0.0587 (180deg=-0.578) USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= -0.0708 (180deg=-0.535) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -15.470 -6.748 -8.307 1.00 0.00 N ATOM 267 CA VAL A 21 -14.781 -6.570 -7.034 1.00 0.00 C ATOM 268 C VAL A 21 -14.786 -5.106 -6.607 1.00 0.00 C ATOM 269 O VAL A 21 -14.966 -4.209 -7.431 1.00 0.00 O ATOM 270 CB VAL A 21 -13.325 -7.066 -7.110 1.00 0.00 C ATOM 271 CG1 VAL A 21 -12.544 -6.273 -8.147 1.00 0.00 C ATOM 272 CG2 VAL A 21 -12.660 -6.974 -5.745 1.00 0.00 C ATOM 0 HA VAL A 21 -15.321 -7.163 -6.296 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.331 -8.112 -7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.518 -6.638 -8.186 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.010 -6.395 -9.125 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.544 -5.218 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.632 -7.328 -5.817 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.664 -5.938 -5.407 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.207 -7.590 -5.031 1.00 0.00 H new ATOM 282 N ILE A 22 -14.588 -4.873 -5.314 1.00 0.00 N ATOM 283 CA ILE A 22 -14.568 -3.518 -4.777 1.00 0.00 C ATOM 284 C ILE A 22 -13.188 -3.161 -4.235 1.00 0.00 C ATOM 285 O ILE A 22 -12.427 -4.036 -3.819 1.00 0.00 O ATOM 286 CB ILE A 22 -15.609 -3.342 -3.655 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.009 -3.682 -4.170 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.568 -1.921 -3.114 1.00 0.00 C ATOM 289 CD1 ILE A 22 -17.718 -2.510 -4.811 1.00 0.00 C ATOM 0 H ILE A 22 -14.439 -5.605 -4.619 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.816 -2.849 -5.601 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.366 -4.027 -2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -16.934 -4.492 -4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.612 -4.052 -3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.309 -1.812 -2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.576 -1.712 -2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.790 -1.219 -3.918 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.704 -2.824 -5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.825 -1.707 -4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.136 -2.153 -5.661 1.00 0.00 H new ATOM 301 N CYS A 23 -12.871 -1.871 -4.242 1.00 0.00 N ATOM 302 CA CYS A 23 -11.583 -1.397 -3.751 1.00 0.00 C ATOM 303 C CYS A 23 -11.561 -1.367 -2.225 1.00 0.00 C ATOM 304 O CYS A 23 -12.359 -0.686 -1.581 1.00 0.00 O ATOM 305 CB CYS A 23 -11.285 -0.001 -4.303 1.00 0.00 C ATOM 306 SG CYS A 23 -9.530 0.477 -4.209 1.00 0.00 S ATOM 0 H CYS A 23 -13.489 -1.135 -4.583 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.814 -2.089 -4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.607 0.043 -5.343 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.879 0.729 -3.754 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.298 1.444 -5.046 1.00 0.00 H new ATOM 311 N PRO A 24 -10.624 -2.123 -1.632 1.00 0.00 N ATOM 312 CA PRO A 24 -10.474 -2.200 -0.176 1.00 0.00 C ATOM 313 C PRO A 24 -9.944 -0.901 0.421 1.00 0.00 C ATOM 314 O PRO A 24 -9.649 -0.831 1.615 1.00 0.00 O ATOM 315 CB PRO A 24 -9.460 -3.330 0.016 1.00 0.00 C ATOM 316 CG PRO A 24 -8.679 -3.359 -1.252 1.00 0.00 C ATOM 317 CD PRO A 24 -9.639 -2.959 -2.338 1.00 0.00 C ATOM 0 HA PRO A 24 -11.427 -2.374 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.815 -3.141 0.874 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.958 -4.283 0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.834 -2.672 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.272 -4.353 -1.437 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.139 -2.406 -3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.107 -3.828 -2.800 1.00 0.00 H new ATOM 325 N ILE A 25 -9.826 0.125 -0.415 1.00 0.00 N ATOM 326 CA ILE A 25 -9.333 1.422 0.032 1.00 0.00 C ATOM 327 C ILE A 25 -10.429 2.480 -0.034 1.00 0.00 C ATOM 328 O ILE A 25 -10.721 3.150 0.956 1.00 0.00 O ATOM 329 CB ILE A 25 -8.132 1.889 -0.812 1.00 0.00 C ATOM 330 CG1 ILE A 25 -7.014 0.846 -0.769 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.628 3.236 -0.315 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.797 1.232 -1.580 1.00 0.00 C ATOM 0 H ILE A 25 -10.065 0.083 -1.406 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.013 1.298 1.067 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.456 2.003 -1.847 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.715 0.688 0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.400 -0.104 -1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.779 3.553 -0.921 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.426 3.974 -0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.317 3.147 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.045 0.447 -1.504 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.082 1.362 -2.624 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.386 2.166 -1.197 1.00 0.00 H new ATOM 344 N CYS A 26 -11.036 2.623 -1.208 1.00 0.00 N ATOM 345 CA CYS A 26 -12.102 3.597 -1.405 1.00 0.00 C ATOM 346 C CYS A 26 -13.460 2.907 -1.495 1.00 0.00 C ATOM 347 O CYS A 26 -14.464 3.532 -1.837 1.00 0.00 O ATOM 348 CB CYS A 26 -11.847 4.414 -2.674 1.00 0.00 C ATOM 349 SG CYS A 26 -11.792 3.419 -4.199 1.00 0.00 S ATOM 0 H CYS A 26 -10.807 2.076 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.111 4.267 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.629 5.167 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.903 4.947 -2.566 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.854 2.525 -4.100 1.00 0.00 H new ATOM 354 N LEU A 27 -13.482 1.616 -1.185 1.00 0.00 N ATOM 355 CA LEU A 27 -14.717 0.840 -1.230 1.00 0.00 C ATOM 356 C LEU A 27 -15.545 1.206 -2.458 1.00 0.00 C ATOM 357 O LEU A 27 -16.770 1.084 -2.451 1.00 0.00 O ATOM 358 CB LEU A 27 -15.536 1.073 0.040 1.00 0.00 C ATOM 359 CG LEU A 27 -14.791 0.889 1.363 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.639 1.378 2.526 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.403 -0.569 1.558 1.00 0.00 C ATOM 0 H LEU A 27 -12.660 1.084 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.452 -0.215 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.936 2.086 0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.388 0.393 0.028 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.879 1.485 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.092 1.239 3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.865 2.436 2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.569 0.810 2.562 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.874 -0.681 2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.301 -1.186 1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.755 -0.886 0.740 1.00 0.00 H new ATOM 373 N ASP A 28 -14.869 1.652 -3.510 1.00 0.00 N ATOM 374 CA ASP A 28 -15.542 2.033 -4.746 1.00 0.00 C ATOM 375 C ASP A 28 -15.436 0.922 -5.787 1.00 0.00 C ATOM 376 O ASP A 28 -14.484 0.142 -5.780 1.00 0.00 O ATOM 377 CB ASP A 28 -14.944 3.327 -5.300 1.00 0.00 C ATOM 378 CG ASP A 28 -15.759 3.899 -6.443 1.00 0.00 C ATOM 379 OD1 ASP A 28 -16.838 4.469 -6.176 1.00 0.00 O ATOM 380 OD2 ASP A 28 -15.318 3.778 -7.605 1.00 0.00 O ATOM 0 H ASP A 28 -13.855 1.759 -3.532 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.596 2.197 -4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.878 4.065 -4.500 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.927 3.136 -5.643 1.00 0.00 H new ATOM 385 N ILE A 29 -16.419 0.858 -6.678 1.00 0.00 N ATOM 386 CA ILE A 29 -16.436 -0.157 -7.724 1.00 0.00 C ATOM 387 C ILE A 29 -15.129 -0.158 -8.510 1.00 0.00 C ATOM 388 O ILE A 29 -14.904 0.703 -9.362 1.00 0.00 O ATOM 389 CB ILE A 29 -17.608 0.059 -8.699 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.942 -0.012 -7.952 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.565 -0.973 -9.816 1.00 0.00 C ATOM 392 CD1 ILE A 29 -20.107 0.540 -8.742 1.00 0.00 C ATOM 0 H ILE A 29 -17.214 1.497 -6.697 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.560 -1.120 -7.228 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.514 1.050 -9.143 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.149 -1.050 -7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.855 0.539 -7.016 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.400 -0.807 -10.497 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.627 -0.879 -10.363 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.638 -1.974 -9.390 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -21.019 0.457 -8.151 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.922 1.588 -8.979 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -20.221 -0.027 -9.666 1.00 0.00 H new ATOM 404 N LEU A 30 -14.272 -1.130 -8.220 1.00 0.00 N ATOM 405 CA LEU A 30 -12.987 -1.245 -8.901 1.00 0.00 C ATOM 406 C LEU A 30 -13.177 -1.336 -10.412 1.00 0.00 C ATOM 407 O LEU A 30 -13.303 -2.428 -10.966 1.00 0.00 O ATOM 408 CB LEU A 30 -12.228 -2.473 -8.396 1.00 0.00 C ATOM 409 CG LEU A 30 -11.370 -2.266 -7.148 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.020 -3.602 -6.512 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.107 -1.490 -7.491 1.00 0.00 C ATOM 0 H LEU A 30 -14.443 -1.850 -7.518 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.406 -0.350 -8.680 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.951 -3.262 -8.189 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.585 -2.833 -9.199 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.946 -1.684 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.409 -3.434 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.936 -4.121 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.464 -4.210 -7.226 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.509 -1.352 -6.590 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.528 -2.045 -8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.378 -0.516 -7.899 1.00 0.00 H new ATOM 423 N GLN A 31 -13.195 -0.183 -11.072 1.00 0.00 N ATOM 424 CA GLN A 31 -13.369 -0.134 -12.519 1.00 0.00 C ATOM 425 C GLN A 31 -12.180 -0.769 -13.232 1.00 0.00 C ATOM 426 O GLN A 31 -12.345 -1.493 -14.213 1.00 0.00 O ATOM 427 CB GLN A 31 -13.544 1.313 -12.984 1.00 0.00 C ATOM 428 CG GLN A 31 -14.891 1.912 -12.615 1.00 0.00 C ATOM 429 CD GLN A 31 -14.897 3.426 -12.690 1.00 0.00 C ATOM 430 OE1 GLN A 31 -15.157 4.107 -11.697 1.00 0.00 O ATOM 431 NE2 GLN A 31 -14.609 3.962 -13.870 1.00 0.00 N ATOM 0 H GLN A 31 -13.091 0.730 -10.628 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.265 -0.700 -12.771 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.753 1.924 -12.549 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.421 1.355 -14.066 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.656 1.516 -13.283 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -15.158 1.601 -11.605 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.400 3.360 -14.666 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -14.597 4.976 -13.980 1.00 0.00 H new ATOM 440 N LYS A 32 -10.980 -0.493 -12.731 1.00 0.00 N ATOM 441 CA LYS A 32 -9.762 -1.038 -13.319 1.00 0.00 C ATOM 442 C LYS A 32 -8.876 -1.667 -12.249 1.00 0.00 C ATOM 443 O LYS A 32 -7.987 -1.025 -11.688 1.00 0.00 O ATOM 444 CB LYS A 32 -8.990 0.060 -14.054 1.00 0.00 C ATOM 445 CG LYS A 32 -9.667 0.528 -15.331 1.00 0.00 C ATOM 446 CD LYS A 32 -8.722 1.345 -16.196 1.00 0.00 C ATOM 447 CE LYS A 32 -9.481 2.316 -17.087 1.00 0.00 C ATOM 448 NZ LYS A 32 -9.913 1.677 -18.361 1.00 0.00 N ATOM 0 H LYS A 32 -10.825 0.105 -11.919 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.047 -1.812 -14.031 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.863 0.912 -13.387 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.993 -0.308 -14.295 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.022 -0.336 -15.893 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.543 1.127 -15.081 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.031 1.898 -15.560 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.122 0.676 -16.813 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.355 2.691 -16.554 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.849 3.176 -17.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.427 2.371 -18.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.078 1.342 -18.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.537 0.872 -18.151 1.00 0.00 H new ATOM 462 N PRO A 33 -9.120 -2.954 -11.958 1.00 0.00 N ATOM 463 CA PRO A 33 -8.353 -3.698 -10.954 1.00 0.00 C ATOM 464 C PRO A 33 -6.921 -3.969 -11.403 1.00 0.00 C ATOM 465 O PRO A 33 -6.689 -4.453 -12.510 1.00 0.00 O ATOM 466 CB PRO A 33 -9.129 -5.010 -10.817 1.00 0.00 C ATOM 467 CG PRO A 33 -9.834 -5.172 -12.119 1.00 0.00 C ATOM 468 CD PRO A 33 -10.163 -3.781 -12.586 1.00 0.00 C ATOM 0 HA PRO A 33 -8.257 -3.144 -10.020 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.459 -5.848 -10.623 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.835 -4.968 -9.987 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.203 -5.688 -12.843 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.739 -5.769 -12.002 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.135 -3.705 -13.673 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.161 -3.477 -12.270 1.00 0.00 H new ATOM 476 N VAL A 34 -5.964 -3.655 -10.535 1.00 0.00 N ATOM 477 CA VAL A 34 -4.555 -3.867 -10.842 1.00 0.00 C ATOM 478 C VAL A 34 -3.925 -4.860 -9.873 1.00 0.00 C ATOM 479 O VAL A 34 -3.553 -4.503 -8.754 1.00 0.00 O ATOM 480 CB VAL A 34 -3.765 -2.545 -10.792 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.283 -2.800 -11.023 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.311 -1.559 -11.814 1.00 0.00 C ATOM 0 H VAL A 34 -6.139 -3.253 -9.614 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.508 -4.272 -11.853 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.884 -2.108 -9.801 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.741 -1.855 -10.984 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.904 -3.468 -10.250 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.141 -3.260 -12.001 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.741 -0.631 -11.765 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.224 -1.985 -12.813 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.359 -1.353 -11.597 1.00 0.00 H new ATOM 492 N THR A 35 -3.806 -6.110 -10.308 1.00 0.00 N ATOM 493 CA THR A 35 -3.222 -7.157 -9.479 1.00 0.00 C ATOM 494 C THR A 35 -1.716 -6.969 -9.338 1.00 0.00 C ATOM 495 O THR A 35 -0.949 -7.335 -10.229 1.00 0.00 O ATOM 496 CB THR A 35 -3.501 -8.556 -10.061 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.887 -8.679 -10.397 1.00 0.00 O ATOM 498 CG2 THR A 35 -3.117 -9.641 -9.067 1.00 0.00 C ATOM 0 H THR A 35 -4.107 -6.422 -11.231 1.00 0.00 H new ATOM 0 HA THR A 35 -3.689 -7.081 -8.497 1.00 0.00 H new ATOM 0 HB THR A 35 -2.897 -8.679 -10.960 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.056 -9.570 -10.768 1.00 0.00 H new ATOM 0 HG21 THR A 35 -3.323 -10.620 -9.500 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.055 -9.563 -8.835 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.698 -9.519 -8.153 1.00 0.00 H new ATOM 506 N ILE A 36 -1.298 -6.398 -8.213 1.00 0.00 N ATOM 507 CA ILE A 36 0.117 -6.164 -7.955 1.00 0.00 C ATOM 508 C ILE A 36 0.829 -7.459 -7.579 1.00 0.00 C ATOM 509 O ILE A 36 0.228 -8.533 -7.584 1.00 0.00 O ATOM 510 CB ILE A 36 0.321 -5.133 -6.829 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.387 -5.592 -5.553 1.00 0.00 C ATOM 512 CG2 ILE A 36 -0.190 -3.767 -7.263 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.275 -4.606 -4.412 1.00 0.00 C ATOM 0 H ILE A 36 -1.920 -6.089 -7.466 1.00 0.00 H new ATOM 0 HA ILE A 36 0.545 -5.772 -8.877 1.00 0.00 H new ATOM 0 HB ILE A 36 1.388 -5.051 -6.620 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.441 -5.762 -5.773 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.032 -6.548 -5.239 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.039 -3.049 -6.457 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.355 -3.439 -8.148 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.253 -3.833 -7.496 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.800 -4.997 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.776 -4.454 -4.165 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.720 -3.656 -4.707 1.00 0.00 H new ATOM 525 N ASP A 37 2.111 -7.348 -7.250 1.00 0.00 N ATOM 526 CA ASP A 37 2.905 -8.510 -6.868 1.00 0.00 C ATOM 527 C ASP A 37 2.236 -9.274 -5.729 1.00 0.00 C ATOM 528 O ASP A 37 2.175 -10.504 -5.744 1.00 0.00 O ATOM 529 CB ASP A 37 4.312 -8.078 -6.452 1.00 0.00 C ATOM 530 CG ASP A 37 5.268 -8.010 -7.627 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.967 -7.280 -8.594 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.316 -8.688 -7.579 1.00 0.00 O ATOM 0 H ASP A 37 2.623 -6.466 -7.240 1.00 0.00 H new ATOM 0 HA ASP A 37 2.977 -9.171 -7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.262 -7.101 -5.971 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.700 -8.778 -5.712 1.00 0.00 H new ATOM 537 N CYS A 38 1.737 -8.537 -4.742 1.00 0.00 N ATOM 538 CA CYS A 38 1.074 -9.144 -3.594 1.00 0.00 C ATOM 539 C CYS A 38 -0.190 -9.883 -4.024 1.00 0.00 C ATOM 540 O CYS A 38 -0.596 -10.858 -3.393 1.00 0.00 O ATOM 541 CB CYS A 38 0.726 -8.075 -2.556 1.00 0.00 C ATOM 542 SG CYS A 38 -0.917 -7.322 -2.788 1.00 0.00 S ATOM 0 H CYS A 38 1.779 -7.518 -4.714 1.00 0.00 H new ATOM 0 HA CYS A 38 1.760 -9.864 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.773 -8.520 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.482 -7.290 -2.590 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.019 -6.264 -2.039 1.00 0.00 H new ATOM 547 N GLY A 39 -0.807 -9.411 -5.103 1.00 0.00 N ATOM 548 CA GLY A 39 -2.018 -10.038 -5.599 1.00 0.00 C ATOM 549 C GLY A 39 -3.241 -9.162 -5.417 1.00 0.00 C ATOM 550 O GLY A 39 -4.010 -8.954 -6.356 1.00 0.00 O ATOM 0 H GLY A 39 -0.490 -8.606 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.896 -10.271 -6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.172 -10.984 -5.080 1.00 0.00 H new ATOM 554 N HIS A 40 -3.424 -8.647 -4.205 1.00 0.00 N ATOM 555 CA HIS A 40 -4.564 -7.789 -3.903 1.00 0.00 C ATOM 556 C HIS A 40 -4.906 -6.900 -5.095 1.00 0.00 C ATOM 557 O HIS A 40 -4.025 -6.489 -5.848 1.00 0.00 O ATOM 558 CB HIS A 40 -4.267 -6.924 -2.677 1.00 0.00 C ATOM 559 CG HIS A 40 -4.087 -7.714 -1.417 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.409 -7.231 -0.317 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.501 -8.959 -1.085 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.413 -8.146 0.636 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.070 -9.204 0.195 1.00 0.00 N ATOM 0 H HIS A 40 -2.798 -8.809 -3.417 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.421 -8.428 -3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.365 -6.342 -2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.082 -6.214 -2.538 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.066 -9.634 -1.711 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.957 -8.046 1.610 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.231 -10.063 0.720 1.00 0.00 H new ATOM 571 N ASN A 41 -6.193 -6.611 -5.261 1.00 0.00 N ATOM 572 CA ASN A 41 -6.652 -5.773 -6.363 1.00 0.00 C ATOM 573 C ASN A 41 -7.037 -4.383 -5.865 1.00 0.00 C ATOM 574 O ASN A 41 -7.834 -4.243 -4.937 1.00 0.00 O ATOM 575 CB ASN A 41 -7.845 -6.425 -7.064 1.00 0.00 C ATOM 576 CG ASN A 41 -7.621 -7.900 -7.334 1.00 0.00 C ATOM 577 OD1 ASN A 41 -8.514 -8.723 -7.128 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.425 -8.241 -7.799 1.00 0.00 N ATOM 0 H ASN A 41 -6.936 -6.945 -4.647 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.833 -5.670 -7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.736 -6.302 -6.448 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.035 -5.911 -8.006 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.216 -9.219 -8.001 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.715 -7.525 -7.955 1.00 0.00 H new ATOM 585 N PHE A 42 -6.467 -3.358 -6.489 1.00 0.00 N ATOM 586 CA PHE A 42 -6.750 -1.978 -6.110 1.00 0.00 C ATOM 587 C PHE A 42 -7.216 -1.168 -7.315 1.00 0.00 C ATOM 588 O PHE A 42 -7.139 -1.628 -8.455 1.00 0.00 O ATOM 589 CB PHE A 42 -5.507 -1.331 -5.495 1.00 0.00 C ATOM 590 CG PHE A 42 -5.084 -1.958 -4.197 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.788 -1.709 -3.030 1.00 0.00 C ATOM 592 CD2 PHE A 42 -3.982 -2.796 -4.145 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.402 -2.284 -1.835 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.591 -3.374 -2.952 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.301 -3.118 -1.795 1.00 0.00 C ATOM 0 H PHE A 42 -5.806 -3.456 -7.260 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.550 -1.987 -5.370 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.684 -1.397 -6.206 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.703 -0.271 -5.331 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.649 -1.057 -3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.423 -3.000 -5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.960 -2.082 -0.933 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.730 -4.026 -2.924 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.996 -3.568 -0.862 1.00 0.00 H new ATOM 605 N CYS A 43 -7.701 0.042 -7.056 1.00 0.00 N ATOM 606 CA CYS A 43 -8.181 0.918 -8.117 1.00 0.00 C ATOM 607 C CYS A 43 -7.142 1.982 -8.457 1.00 0.00 C ATOM 608 O CYS A 43 -6.468 2.512 -7.572 1.00 0.00 O ATOM 609 CB CYS A 43 -9.494 1.586 -7.702 1.00 0.00 C ATOM 610 SG CYS A 43 -9.278 3.177 -6.841 1.00 0.00 S ATOM 0 H CYS A 43 -7.772 0.438 -6.119 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.355 0.309 -9.004 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -10.105 1.746 -8.591 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.046 0.906 -7.053 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.165 3.283 -5.896 1.00 0.00 H new ATOM 615 N LEU A 44 -7.017 2.291 -9.743 1.00 0.00 N ATOM 616 CA LEU A 44 -6.060 3.292 -10.200 1.00 0.00 C ATOM 617 C LEU A 44 -6.125 4.545 -9.332 1.00 0.00 C ATOM 618 O LEU A 44 -5.115 4.990 -8.788 1.00 0.00 O ATOM 619 CB LEU A 44 -6.331 3.655 -11.661 1.00 0.00 C ATOM 620 CG LEU A 44 -5.331 4.612 -12.311 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.971 3.946 -12.457 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.844 5.081 -13.665 1.00 0.00 C ATOM 0 H LEU A 44 -7.567 1.862 -10.488 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.060 2.867 -10.117 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.355 2.735 -12.245 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.324 4.100 -11.726 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.219 5.483 -11.665 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.273 4.642 -12.921 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.598 3.660 -11.473 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.066 3.057 -13.081 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.120 5.761 -14.113 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.986 4.220 -14.318 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.795 5.598 -13.535 1.00 0.00 H new ATOM 634 N LYS A 45 -7.322 5.108 -9.205 1.00 0.00 N ATOM 635 CA LYS A 45 -7.522 6.307 -8.400 1.00 0.00 C ATOM 636 C LYS A 45 -6.820 6.181 -7.052 1.00 0.00 C ATOM 637 O LYS A 45 -6.421 7.180 -6.453 1.00 0.00 O ATOM 638 CB LYS A 45 -9.017 6.560 -8.188 1.00 0.00 C ATOM 639 CG LYS A 45 -9.807 6.655 -9.481 1.00 0.00 C ATOM 640 CD LYS A 45 -9.438 7.900 -10.270 1.00 0.00 C ATOM 641 CE LYS A 45 -10.135 9.135 -9.722 1.00 0.00 C ATOM 642 NZ LYS A 45 -9.987 10.305 -10.631 1.00 0.00 N ATOM 0 H LYS A 45 -8.169 4.753 -9.650 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.089 7.151 -8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.430 5.757 -7.578 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.144 7.485 -7.626 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.620 5.770 -10.089 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.874 6.668 -9.257 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.358 8.046 -10.237 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.709 7.762 -11.317 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.194 8.920 -9.576 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.722 9.381 -8.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.476 11.127 -10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.978 10.527 -10.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.404 10.080 -11.557 1.00 0.00 H new ATOM 656 N CYS A 46 -6.671 4.948 -6.581 1.00 0.00 N ATOM 657 CA CYS A 46 -6.016 4.691 -5.304 1.00 0.00 C ATOM 658 C CYS A 46 -4.527 4.419 -5.501 1.00 0.00 C ATOM 659 O CYS A 46 -3.684 5.248 -5.158 1.00 0.00 O ATOM 660 CB CYS A 46 -6.673 3.502 -4.600 1.00 0.00 C ATOM 661 SG CYS A 46 -8.047 3.960 -3.495 1.00 0.00 S ATOM 0 H CYS A 46 -6.995 4.110 -7.065 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.126 5.580 -4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.043 2.806 -5.353 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.916 2.972 -4.021 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.176 3.615 -4.040 1.00 0.00 H new ATOM 666 N ILE A 47 -4.213 3.254 -6.057 1.00 0.00 N ATOM 667 CA ILE A 47 -2.827 2.874 -6.301 1.00 0.00 C ATOM 668 C ILE A 47 -1.986 4.084 -6.693 1.00 0.00 C ATOM 669 O ILE A 47 -0.803 4.166 -6.362 1.00 0.00 O ATOM 670 CB ILE A 47 -2.722 1.810 -7.409 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.402 0.513 -6.967 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.264 1.556 -7.763 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.447 -0.545 -8.047 1.00 0.00 C ATOM 0 H ILE A 47 -4.899 2.557 -6.347 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.446 2.456 -5.369 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.232 2.181 -8.298 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.875 0.113 -6.100 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.419 0.737 -6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.206 0.802 -8.548 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.809 2.482 -8.115 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.731 1.203 -6.880 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.943 -1.436 -7.663 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.999 -0.165 -8.906 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.431 -0.798 -8.351 1.00 0.00 H new ATOM 685 N THR A 48 -2.605 5.025 -7.399 1.00 0.00 N ATOM 686 CA THR A 48 -1.915 6.232 -7.836 1.00 0.00 C ATOM 687 C THR A 48 -1.819 7.250 -6.705 1.00 0.00 C ATOM 688 O THR A 48 -0.762 7.835 -6.473 1.00 0.00 O ATOM 689 CB THR A 48 -2.625 6.882 -9.038 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.774 5.927 -10.094 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.844 8.086 -9.542 1.00 0.00 C ATOM 0 H THR A 48 -3.584 4.974 -7.681 1.00 0.00 H new ATOM 0 HA THR A 48 -0.911 5.931 -8.137 1.00 0.00 H new ATOM 0 HB THR A 48 -3.609 7.219 -8.712 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.572 5.382 -9.932 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.365 8.528 -10.391 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.758 8.824 -8.744 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.848 7.770 -9.852 1.00 0.00 H new ATOM 699 N GLN A 49 -2.930 7.456 -6.005 1.00 0.00 N ATOM 700 CA GLN A 49 -2.970 8.404 -4.898 1.00 0.00 C ATOM 701 C GLN A 49 -1.911 8.066 -3.853 1.00 0.00 C ATOM 702 O GLN A 49 -1.158 8.936 -3.415 1.00 0.00 O ATOM 703 CB GLN A 49 -4.357 8.409 -4.252 1.00 0.00 C ATOM 704 CG GLN A 49 -5.314 9.413 -4.874 1.00 0.00 C ATOM 705 CD GLN A 49 -6.758 9.158 -4.490 1.00 0.00 C ATOM 706 OE1 GLN A 49 -7.623 9.005 -5.352 1.00 0.00 O ATOM 707 NE2 GLN A 49 -7.026 9.112 -3.191 1.00 0.00 N ATOM 0 H GLN A 49 -3.814 6.979 -6.185 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.759 9.397 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.789 7.411 -4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.253 8.629 -3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.032 10.419 -4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.219 9.376 -5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.277 9.244 -2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.980 8.944 -2.873 1.00 0.00 H new ATOM 716 N ILE A 50 -1.860 6.798 -3.458 1.00 0.00 N ATOM 717 CA ILE A 50 -0.893 6.346 -2.466 1.00 0.00 C ATOM 718 C ILE A 50 0.472 6.986 -2.697 1.00 0.00 C ATOM 719 O ILE A 50 1.048 7.589 -1.792 1.00 0.00 O ATOM 720 CB ILE A 50 -0.740 4.814 -2.486 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.031 4.144 -2.012 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.434 4.388 -1.618 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.096 2.666 -2.326 1.00 0.00 C ATOM 0 H ILE A 50 -2.477 6.066 -3.810 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.274 6.652 -1.492 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.544 4.497 -3.510 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.129 4.283 -0.935 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.881 4.643 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.529 3.302 -1.642 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.350 4.841 -1.997 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.265 4.715 -0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.038 2.258 -1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.030 2.520 -3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.266 2.154 -1.839 1.00 0.00 H new ATOM 840 N LYS A 59 4.809 0.103 -0.969 1.00 0.00 N ATOM 841 CA LYS A 59 4.408 -1.180 -0.405 1.00 0.00 C ATOM 842 C LYS A 59 2.894 -1.250 -0.231 1.00 0.00 C ATOM 843 O LYS A 59 2.288 -0.367 0.377 1.00 0.00 O ATOM 844 CB LYS A 59 5.098 -1.407 0.942 1.00 0.00 C ATOM 845 CG LYS A 59 5.350 -2.871 1.258 1.00 0.00 C ATOM 846 CD LYS A 59 6.552 -3.046 2.170 1.00 0.00 C ATOM 847 CE LYS A 59 6.268 -2.530 3.573 1.00 0.00 C ATOM 848 NZ LYS A 59 6.606 -1.087 3.713 1.00 0.00 N ATOM 0 HA LYS A 59 4.712 -1.964 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.049 -0.874 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.485 -0.974 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.467 -3.299 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.512 -3.421 0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.824 -4.101 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.407 -2.515 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.215 -2.681 3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.842 -3.109 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.810 -0.873 4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.442 -0.869 3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.803 -0.510 3.393 1.00 0.00 H new ATOM 862 N CYS A 60 2.289 -2.304 -0.767 1.00 0.00 N ATOM 863 CA CYS A 60 0.846 -2.490 -0.670 1.00 0.00 C ATOM 864 C CYS A 60 0.334 -2.064 0.703 1.00 0.00 C ATOM 865 O CYS A 60 0.939 -2.353 1.735 1.00 0.00 O ATOM 866 CB CYS A 60 0.480 -3.952 -0.933 1.00 0.00 C ATOM 867 SG CYS A 60 -1.275 -4.343 -0.641 1.00 0.00 S ATOM 0 H CYS A 60 2.776 -3.043 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 60 0.372 -1.863 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.729 -4.198 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.094 -4.589 -0.297 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.014 -3.671 -1.473 1.00 0.00 H new ATOM 872 N PRO A 61 -0.809 -1.362 0.716 1.00 0.00 N ATOM 873 CA PRO A 61 -1.429 -0.882 1.955 1.00 0.00 C ATOM 874 C PRO A 61 -2.003 -2.019 2.794 1.00 0.00 C ATOM 875 O PRO A 61 -1.788 -2.080 4.005 1.00 0.00 O ATOM 876 CB PRO A 61 -2.549 0.035 1.459 1.00 0.00 C ATOM 877 CG PRO A 61 -2.876 -0.469 0.096 1.00 0.00 C ATOM 878 CD PRO A 61 -1.584 -0.982 -0.477 1.00 0.00 C ATOM 0 HA PRO A 61 -0.709 -0.385 2.605 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.417 -0.010 2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.225 1.075 1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -3.624 -1.260 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.290 0.325 -0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.747 -1.833 -1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.072 -0.218 -1.062 1.00 0.00 H new ATOM 886 N LEU A 62 -2.733 -2.917 2.143 1.00 0.00 N ATOM 887 CA LEU A 62 -3.339 -4.054 2.829 1.00 0.00 C ATOM 888 C LEU A 62 -2.272 -4.926 3.482 1.00 0.00 C ATOM 889 O LEU A 62 -2.333 -5.207 4.680 1.00 0.00 O ATOM 890 CB LEU A 62 -4.164 -4.887 1.847 1.00 0.00 C ATOM 891 CG LEU A 62 -5.490 -4.273 1.395 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.046 -5.027 0.197 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.493 -4.270 2.539 1.00 0.00 C ATOM 0 H LEU A 62 -2.920 -2.881 1.141 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.996 -3.669 3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.555 -5.079 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.372 -5.853 2.306 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.308 -3.241 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.990 -4.576 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.334 -4.977 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.213 -6.069 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.431 -3.830 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.671 -5.293 2.869 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.097 -3.685 3.369 1.00 0.00 H new ATOM 905 N CYS A 63 -1.295 -5.351 2.689 1.00 0.00 N ATOM 906 CA CYS A 63 -0.213 -6.190 3.190 1.00 0.00 C ATOM 907 C CYS A 63 1.145 -5.552 2.911 1.00 0.00 C ATOM 908 O CYS A 63 1.283 -4.732 2.002 1.00 0.00 O ATOM 909 CB CYS A 63 -0.277 -7.578 2.549 1.00 0.00 C ATOM 910 SG CYS A 63 0.085 -7.590 0.763 1.00 0.00 S ATOM 0 H CYS A 63 -1.230 -5.128 1.696 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.334 -6.289 4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.430 -8.234 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.271 -7.995 2.710 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.362 -6.495 0.222 1.00 0.00 H new ATOM 915 N LYS A 64 2.145 -5.933 3.698 1.00 0.00 N ATOM 916 CA LYS A 64 3.492 -5.400 3.537 1.00 0.00 C ATOM 917 C LYS A 64 4.393 -6.405 2.826 1.00 0.00 C ATOM 918 O LYS A 64 5.124 -7.161 3.467 1.00 0.00 O ATOM 919 CB LYS A 64 4.087 -5.040 4.900 1.00 0.00 C ATOM 920 CG LYS A 64 3.365 -3.900 5.597 1.00 0.00 C ATOM 921 CD LYS A 64 4.198 -3.321 6.728 1.00 0.00 C ATOM 922 CE LYS A 64 4.184 -4.226 7.951 1.00 0.00 C ATOM 923 NZ LYS A 64 2.818 -4.354 8.530 1.00 0.00 N ATOM 0 H LYS A 64 2.048 -6.610 4.455 1.00 0.00 H new ATOM 0 HA LYS A 64 3.429 -4.499 2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.063 -5.921 5.542 1.00 0.00 H new ATOM 0 HB3 LYS A 64 5.135 -4.770 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.137 -3.117 4.874 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.414 -4.257 5.991 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.225 -3.180 6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.814 -2.337 6.998 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.556 -5.213 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.862 -3.828 8.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 2.888 -4.661 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.335 -3.434 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.276 -5.056 7.988 1.00 0.00 H new