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 -20:sc= 0.96 USER MOD Set 1.2: A 41 ASN : amide:sc= 0.832 K(o=1.8,f=0.74) USER MOD Set 2.1: A 38 CYS SG : rot -177:sc= -7.61! USER MOD Set 2.2: A 40 HIS : no HE2:sc= -0.0391 K(o=-7.8,f=-9.9) USER MOD Set 2.3: A 60 CYS SG : rot 52:sc= 1.07 USER MOD Set 2.4: A 63 CYS SG : rot -51:sc= -1.21 USER MOD Set 3.1: A 23 CYS SG : rot 163:sc= -0.592 USER MOD Set 3.2: A 26 CYS SG : rot -54:sc= 0.26 USER MOD Set 3.3: A 43 CYS SG : rot -145:sc= -0.599 USER MOD Set 3.4: A 46 CYS SG : rot 104:sc= -4.71! USER MOD Single : A 31 GLN : amide:sc= -0.536 K(o=-0.54,f=-1.7) 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 81:sc= 0.219 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0642) USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 -16.571 -6.381 -8.163 1.00 0.00 N ATOM 267 CA VAL A 21 -15.472 -6.213 -7.221 1.00 0.00 C ATOM 268 C VAL A 21 -15.341 -4.759 -6.782 1.00 0.00 C ATOM 269 O VAL A 21 -15.547 -3.840 -7.575 1.00 0.00 O ATOM 270 CB VAL A 21 -14.135 -6.676 -7.830 1.00 0.00 C ATOM 271 CG1 VAL A 21 -13.004 -6.505 -6.827 1.00 0.00 C ATOM 272 CG2 VAL A 21 -14.233 -8.121 -8.294 1.00 0.00 C ATOM 0 HA VAL A 21 -15.702 -6.832 -6.354 1.00 0.00 H new ATOM 0 HB VAL A 21 -13.916 -6.054 -8.698 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.067 -6.837 -7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.921 -5.455 -6.548 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -13.213 -7.101 -5.938 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -13.280 -8.431 -8.721 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -14.475 -8.760 -7.445 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -15.015 -8.209 -9.049 1.00 0.00 H new ATOM 282 N ILE A 22 -14.999 -4.558 -5.514 1.00 0.00 N ATOM 283 CA ILE A 22 -14.839 -3.215 -4.970 1.00 0.00 C ATOM 284 C ILE A 22 -13.451 -3.027 -4.367 1.00 0.00 C ATOM 285 O ILE A 22 -12.829 -3.983 -3.904 1.00 0.00 O ATOM 286 CB ILE A 22 -15.899 -2.914 -3.894 1.00 0.00 C ATOM 287 CG1 ILE A 22 -17.298 -3.249 -4.416 1.00 0.00 C ATOM 288 CG2 ILE A 22 -15.822 -1.456 -3.467 1.00 0.00 C ATOM 289 CD1 ILE A 22 -18.374 -3.167 -3.357 1.00 0.00 C ATOM 0 H ILE A 22 -14.827 -5.308 -4.844 1.00 0.00 H new ATOM 0 HA ILE A 22 -14.968 -2.521 -5.800 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.698 -3.538 -3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.547 -2.566 -5.229 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.289 -4.255 -4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.577 -1.259 -2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.833 -1.248 -3.059 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -16.000 -0.814 -4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.339 -3.417 -3.798 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.149 -3.870 -2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.411 -2.155 -2.953 1.00 0.00 H new ATOM 301 N CYS A 23 -12.972 -1.788 -4.375 1.00 0.00 N ATOM 302 CA CYS A 23 -11.658 -1.472 -3.828 1.00 0.00 C ATOM 303 C CYS A 23 -11.698 -1.436 -2.303 1.00 0.00 C ATOM 304 O CYS A 23 -12.440 -0.665 -1.695 1.00 0.00 O ATOM 305 CB CYS A 23 -11.167 -0.128 -4.368 1.00 0.00 C ATOM 306 SG CYS A 23 -9.480 0.315 -3.840 1.00 0.00 S ATOM 0 H CYS A 23 -13.475 -0.986 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.966 -2.255 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.201 -0.152 -5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.854 0.654 -4.045 1.00 0.00 H new ATOM 0 HG CYS A 23 -9.014 1.249 -4.615 1.00 0.00 H new ATOM 311 N PRO A 24 -10.880 -2.290 -1.669 1.00 0.00 N ATOM 312 CA PRO A 24 -10.802 -2.374 -0.208 1.00 0.00 C ATOM 313 C PRO A 24 -10.154 -1.140 0.411 1.00 0.00 C ATOM 314 O PRO A 24 -9.916 -1.092 1.618 1.00 0.00 O ATOM 315 CB PRO A 24 -9.933 -3.611 0.030 1.00 0.00 C ATOM 316 CG PRO A 24 -9.107 -3.737 -1.203 1.00 0.00 C ATOM 317 CD PRO A 24 -9.967 -3.238 -2.330 1.00 0.00 C ATOM 0 HA PRO A 24 -11.789 -2.435 0.250 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.308 -3.491 0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.544 -4.499 0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.192 -3.151 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.808 -4.772 -1.369 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.373 -2.751 -3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.511 -4.051 -2.811 1.00 0.00 H new ATOM 325 N ILE A 25 -9.871 -0.146 -0.423 1.00 0.00 N ATOM 326 CA ILE A 25 -9.251 1.089 0.043 1.00 0.00 C ATOM 327 C ILE A 25 -10.260 2.232 0.076 1.00 0.00 C ATOM 328 O ILE A 25 -10.499 2.834 1.123 1.00 0.00 O ATOM 329 CB ILE A 25 -8.063 1.494 -0.849 1.00 0.00 C ATOM 330 CG1 ILE A 25 -6.993 0.400 -0.837 1.00 0.00 C ATOM 331 CG2 ILE A 25 -7.479 2.819 -0.383 1.00 0.00 C ATOM 332 CD1 ILE A 25 -5.805 0.708 -1.722 1.00 0.00 C ATOM 0 H ILE A 25 -10.061 -0.171 -1.425 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.888 0.898 1.053 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.420 1.616 -1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.646 0.254 0.186 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.442 -0.540 -1.159 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.640 3.092 -1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.244 3.593 -0.438 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.134 2.722 0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.087 -0.110 -1.665 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.140 0.825 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.331 1.631 -1.387 1.00 0.00 H new ATOM 344 N CYS A 26 -10.851 2.526 -1.077 1.00 0.00 N ATOM 345 CA CYS A 26 -11.836 3.595 -1.182 1.00 0.00 C ATOM 346 C CYS A 26 -13.254 3.033 -1.160 1.00 0.00 C ATOM 347 O CYS A 26 -14.222 3.766 -0.952 1.00 0.00 O ATOM 348 CB CYS A 26 -11.614 4.398 -2.465 1.00 0.00 C ATOM 349 SG CYS A 26 -11.572 3.384 -3.978 1.00 0.00 S ATOM 0 H CYS A 26 -10.664 2.038 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.712 4.254 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.408 5.139 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.675 4.945 -2.381 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.694 2.435 -3.840 1.00 0.00 H new ATOM 354 N LEU A 27 -13.370 1.727 -1.375 1.00 0.00 N ATOM 355 CA LEU A 27 -14.670 1.065 -1.380 1.00 0.00 C ATOM 356 C LEU A 27 -15.511 1.525 -2.566 1.00 0.00 C ATOM 357 O LEU A 27 -16.713 1.757 -2.435 1.00 0.00 O ATOM 358 CB LEU A 27 -15.413 1.348 -0.073 1.00 0.00 C ATOM 359 CG LEU A 27 -14.593 1.208 1.210 1.00 0.00 C ATOM 360 CD1 LEU A 27 -15.381 1.718 2.406 1.00 0.00 C ATOM 361 CD2 LEU A 27 -14.177 -0.240 1.421 1.00 0.00 C ATOM 0 H LEU A 27 -12.580 1.106 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.503 -0.008 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.811 2.362 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.266 0.673 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.692 1.813 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.781 1.610 3.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.628 2.769 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.300 1.141 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.594 -0.321 2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.066 -0.866 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.572 -0.572 0.577 1.00 0.00 H new ATOM 373 N ASP A 28 -14.872 1.652 -3.724 1.00 0.00 N ATOM 374 CA ASP A 28 -15.562 2.081 -4.935 1.00 0.00 C ATOM 375 C ASP A 28 -15.411 1.043 -6.043 1.00 0.00 C ATOM 376 O ASP A 28 -14.356 0.425 -6.188 1.00 0.00 O ATOM 377 CB ASP A 28 -15.019 3.431 -5.406 1.00 0.00 C ATOM 378 CG ASP A 28 -14.872 4.424 -4.271 1.00 0.00 C ATOM 379 OD1 ASP A 28 -15.724 4.410 -3.358 1.00 0.00 O ATOM 380 OD2 ASP A 28 -13.907 5.217 -4.296 1.00 0.00 O ATOM 0 H ASP A 28 -13.877 1.464 -3.850 1.00 0.00 H new ATOM 0 HA ASP A 28 -16.622 2.186 -4.702 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.050 3.283 -5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.687 3.844 -6.162 1.00 0.00 H new ATOM 385 N ILE A 29 -16.473 0.856 -6.820 1.00 0.00 N ATOM 386 CA ILE A 29 -16.458 -0.107 -7.914 1.00 0.00 C ATOM 387 C ILE A 29 -15.079 -0.183 -8.560 1.00 0.00 C ATOM 388 O ILE A 29 -14.580 0.803 -9.103 1.00 0.00 O ATOM 389 CB ILE A 29 -17.499 0.249 -8.992 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.908 0.234 -8.396 1.00 0.00 C ATOM 391 CG2 ILE A 29 -17.402 -0.719 -10.161 1.00 0.00 C ATOM 392 CD1 ILE A 29 -19.965 0.781 -9.329 1.00 0.00 C ATOM 0 H ILE A 29 -17.354 1.359 -6.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.709 -1.077 -7.484 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.291 1.254 -9.359 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -19.168 -0.789 -8.125 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -18.910 0.818 -7.475 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -18.144 -0.455 -10.915 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -16.405 -0.663 -10.598 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -17.588 -1.734 -9.809 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -20.938 0.739 -8.840 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -19.729 1.815 -9.580 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.991 0.183 -10.240 1.00 0.00 H new ATOM 404 N LEU A 30 -14.468 -1.362 -8.501 1.00 0.00 N ATOM 405 CA LEU A 30 -13.147 -1.569 -9.082 1.00 0.00 C ATOM 406 C LEU A 30 -13.244 -1.803 -10.587 1.00 0.00 C ATOM 407 O LEU A 30 -12.717 -2.786 -11.106 1.00 0.00 O ATOM 408 CB LEU A 30 -12.454 -2.757 -8.413 1.00 0.00 C ATOM 409 CG LEU A 30 -11.603 -2.433 -7.185 1.00 0.00 C ATOM 410 CD1 LEU A 30 -11.150 -3.712 -6.497 1.00 0.00 C ATOM 411 CD2 LEU A 30 -10.403 -1.583 -7.577 1.00 0.00 C ATOM 0 H LEU A 30 -14.867 -2.189 -8.056 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.557 -0.669 -8.910 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -13.216 -3.480 -8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.819 -3.245 -9.152 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.213 -1.864 -6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.545 -3.462 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.023 -4.284 -6.181 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.557 -4.308 -7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.809 -1.362 -6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.792 -2.127 -8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.748 -0.651 -8.024 1.00 0.00 H new ATOM 423 N GLN A 31 -13.920 -0.892 -11.280 1.00 0.00 N ATOM 424 CA GLN A 31 -14.084 -0.999 -12.724 1.00 0.00 C ATOM 425 C GLN A 31 -12.776 -1.412 -13.392 1.00 0.00 C ATOM 426 O GLN A 31 -12.773 -2.178 -14.356 1.00 0.00 O ATOM 427 CB GLN A 31 -14.570 0.330 -13.304 1.00 0.00 C ATOM 428 CG GLN A 31 -14.969 0.246 -14.768 1.00 0.00 C ATOM 429 CD GLN A 31 -16.147 -0.679 -14.999 1.00 0.00 C ATOM 430 OE1 GLN A 31 -16.020 -1.901 -14.905 1.00 0.00 O ATOM 431 NE2 GLN A 31 -17.303 -0.102 -15.304 1.00 0.00 N ATOM 0 H GLN A 31 -14.362 -0.072 -10.865 1.00 0.00 H new ATOM 0 HA GLN A 31 -14.830 -1.768 -12.923 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -15.423 0.680 -12.723 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.782 1.075 -13.193 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.218 1.243 -15.131 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.118 -0.102 -15.353 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -17.364 0.914 -15.371 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -18.130 -0.675 -15.471 1.00 0.00 H new ATOM 440 N LYS A 32 -11.666 -0.898 -12.874 1.00 0.00 N ATOM 441 CA LYS A 32 -10.350 -1.212 -13.419 1.00 0.00 C ATOM 442 C LYS A 32 -9.450 -1.822 -12.349 1.00 0.00 C ATOM 443 O LYS A 32 -8.663 -1.134 -11.700 1.00 0.00 O ATOM 444 CB LYS A 32 -9.698 0.048 -13.991 1.00 0.00 C ATOM 445 CG LYS A 32 -9.582 1.182 -12.988 1.00 0.00 C ATOM 446 CD LYS A 32 -9.515 2.534 -13.679 1.00 0.00 C ATOM 447 CE LYS A 32 -9.734 3.674 -12.696 1.00 0.00 C ATOM 448 NZ LYS A 32 -9.582 5.004 -13.348 1.00 0.00 N ATOM 0 H LYS A 32 -11.651 -0.262 -12.077 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.480 -1.941 -14.219 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.703 -0.203 -14.359 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.278 0.390 -14.848 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.437 1.160 -12.312 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.690 1.040 -12.378 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.544 2.650 -14.161 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.269 2.580 -14.465 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.731 3.594 -12.263 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.022 3.588 -11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.739 5.755 -12.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.623 5.091 -13.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.279 5.096 -14.115 1.00 0.00 H new ATOM 462 N PRO A 33 -9.567 -3.145 -12.160 1.00 0.00 N ATOM 463 CA PRO A 33 -8.770 -3.877 -11.171 1.00 0.00 C ATOM 464 C PRO A 33 -7.298 -3.963 -11.561 1.00 0.00 C ATOM 465 O PRO A 33 -6.967 -4.193 -12.725 1.00 0.00 O ATOM 466 CB PRO A 33 -9.404 -5.270 -11.165 1.00 0.00 C ATOM 467 CG PRO A 33 -10.028 -5.408 -12.510 1.00 0.00 C ATOM 468 CD PRO A 33 -10.485 -4.028 -12.898 1.00 0.00 C ATOM 0 HA PRO A 33 -8.778 -3.386 -10.198 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.656 -6.044 -10.994 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.147 -5.364 -10.373 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.313 -5.800 -13.233 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.867 -6.103 -12.482 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.416 -3.870 -13.974 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.523 -3.854 -12.616 1.00 0.00 H new ATOM 476 N VAL A 34 -6.419 -3.777 -10.582 1.00 0.00 N ATOM 477 CA VAL A 34 -4.982 -3.836 -10.823 1.00 0.00 C ATOM 478 C VAL A 34 -4.307 -4.831 -9.886 1.00 0.00 C ATOM 479 O VAL A 34 -4.371 -4.691 -8.664 1.00 0.00 O ATOM 480 CB VAL A 34 -4.326 -2.453 -10.646 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.822 -2.546 -10.850 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.942 -1.445 -11.604 1.00 0.00 C ATOM 0 H VAL A 34 -6.677 -3.584 -9.614 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.847 -4.165 -11.854 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.509 -2.110 -9.628 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.376 -1.560 -10.721 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.398 -3.235 -10.119 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.613 -2.910 -11.856 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.467 -0.474 -11.465 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.791 -1.779 -12.630 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.010 -1.358 -11.404 1.00 0.00 H new ATOM 492 N THR A 35 -3.660 -5.836 -10.465 1.00 0.00 N ATOM 493 CA THR A 35 -2.973 -6.856 -9.682 1.00 0.00 C ATOM 494 C THR A 35 -1.500 -6.508 -9.497 1.00 0.00 C ATOM 495 O THR A 35 -0.767 -6.334 -10.471 1.00 0.00 O ATOM 496 CB THR A 35 -3.082 -8.242 -10.345 1.00 0.00 C ATOM 497 OG1 THR A 35 -4.449 -8.529 -10.659 1.00 0.00 O ATOM 498 CG2 THR A 35 -2.527 -9.324 -9.431 1.00 0.00 C ATOM 0 H THR A 35 -3.597 -5.966 -11.475 1.00 0.00 H new ATOM 0 HA THR A 35 -3.461 -6.888 -8.708 1.00 0.00 H new ATOM 0 HB THR A 35 -2.495 -8.229 -11.263 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.035 -7.965 -10.113 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.615 -10.294 -9.920 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.478 -9.118 -9.219 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.090 -9.336 -8.498 1.00 0.00 H new ATOM 506 N ILE A 36 -1.074 -6.408 -8.242 1.00 0.00 N ATOM 507 CA ILE A 36 0.312 -6.082 -7.931 1.00 0.00 C ATOM 508 C ILE A 36 1.109 -7.338 -7.594 1.00 0.00 C ATOM 509 O ILE A 36 0.574 -8.446 -7.602 1.00 0.00 O ATOM 510 CB ILE A 36 0.407 -5.096 -6.752 1.00 0.00 C ATOM 511 CG1 ILE A 36 -0.129 -5.743 -5.473 1.00 0.00 C ATOM 512 CG2 ILE A 36 -0.358 -3.819 -7.066 1.00 0.00 C ATOM 513 CD1 ILE A 36 0.007 -4.865 -4.248 1.00 0.00 C ATOM 0 H ILE A 36 -1.668 -6.548 -7.425 1.00 0.00 H new ATOM 0 HA ILE A 36 0.734 -5.614 -8.820 1.00 0.00 H new ATOM 0 HB ILE A 36 1.455 -4.840 -6.596 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.180 -5.994 -5.615 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.401 -6.679 -5.299 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.281 -3.132 -6.223 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.065 -3.351 -7.955 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.406 -4.058 -7.245 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.393 -5.388 -3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.059 -4.635 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.547 -3.939 -4.401 1.00 0.00 H new ATOM 525 N ASP A 37 2.391 -7.156 -7.298 1.00 0.00 N ATOM 526 CA ASP A 37 3.263 -8.273 -6.956 1.00 0.00 C ATOM 527 C ASP A 37 2.633 -9.141 -5.871 1.00 0.00 C ATOM 528 O ASP A 37 2.673 -10.370 -5.942 1.00 0.00 O ATOM 529 CB ASP A 37 4.626 -7.760 -6.489 1.00 0.00 C ATOM 530 CG ASP A 37 5.733 -8.772 -6.712 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.171 -8.926 -7.871 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.160 -9.411 -5.727 1.00 0.00 O ATOM 0 H ASP A 37 2.850 -6.245 -7.288 1.00 0.00 H new ATOM 0 HA ASP A 37 3.400 -8.882 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.866 -6.840 -7.021 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.574 -7.511 -5.429 1.00 0.00 H new ATOM 537 N CYS A 38 2.053 -8.494 -4.865 1.00 0.00 N ATOM 538 CA CYS A 38 1.416 -9.205 -3.764 1.00 0.00 C ATOM 539 C CYS A 38 0.235 -10.033 -4.261 1.00 0.00 C ATOM 540 O CYS A 38 -0.040 -11.114 -3.743 1.00 0.00 O ATOM 541 CB CYS A 38 0.946 -8.216 -2.695 1.00 0.00 C ATOM 542 SG CYS A 38 -0.720 -7.539 -2.990 1.00 0.00 S ATOM 0 H CYS A 38 2.011 -7.478 -4.790 1.00 0.00 H new ATOM 0 HA CYS A 38 2.152 -9.880 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.958 -8.713 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.657 -7.392 -2.640 1.00 0.00 H new ATOM 0 HG CYS A 38 -1.000 -6.661 -2.073 1.00 0.00 H new ATOM 547 N GLY A 39 -0.459 -9.517 -5.271 1.00 0.00 N ATOM 548 CA GLY A 39 -1.602 -10.221 -5.822 1.00 0.00 C ATOM 549 C GLY A 39 -2.895 -9.448 -5.654 1.00 0.00 C ATOM 550 O GLY A 39 -3.660 -9.289 -6.606 1.00 0.00 O ATOM 0 H GLY A 39 -0.250 -8.624 -5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.431 -10.412 -6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.697 -11.191 -5.335 1.00 0.00 H new ATOM 554 N HIS A 40 -3.143 -8.968 -4.439 1.00 0.00 N ATOM 555 CA HIS A 40 -4.354 -8.209 -4.149 1.00 0.00 C ATOM 556 C HIS A 40 -4.675 -7.244 -5.286 1.00 0.00 C ATOM 557 O HIS A 40 -3.776 -6.741 -5.960 1.00 0.00 O ATOM 558 CB HIS A 40 -4.195 -7.437 -2.839 1.00 0.00 C ATOM 559 CG HIS A 40 -4.153 -8.316 -1.627 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.219 -8.170 -0.623 1.00 0.00 N ATOM 561 CD2 HIS A 40 -4.939 -9.356 -1.260 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.431 -9.083 0.308 1.00 0.00 C ATOM 563 NE2 HIS A 40 -4.469 -9.815 -0.054 1.00 0.00 N ATOM 0 H HIS A 40 -2.521 -9.091 -3.640 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.180 -8.913 -4.049 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.279 -6.848 -2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.021 -6.733 -2.739 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.480 -7.467 -0.602 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.779 -9.751 -1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.853 -9.209 1.212 1.00 0.00 H new ATOM 571 N ASN A 41 -5.963 -6.990 -5.494 1.00 0.00 N ATOM 572 CA ASN A 41 -6.403 -6.086 -6.551 1.00 0.00 C ATOM 573 C ASN A 41 -6.881 -4.759 -5.968 1.00 0.00 C ATOM 574 O ASN A 41 -7.671 -4.732 -5.024 1.00 0.00 O ATOM 575 CB ASN A 41 -7.524 -6.730 -7.368 1.00 0.00 C ATOM 576 CG ASN A 41 -7.001 -7.732 -8.379 1.00 0.00 C ATOM 577 OD1 ASN A 41 -6.696 -7.379 -9.519 1.00 0.00 O ATOM 578 ND2 ASN A 41 -6.894 -8.989 -7.965 1.00 0.00 N ATOM 0 H ASN A 41 -6.720 -7.397 -4.945 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.553 -5.890 -7.205 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.221 -7.228 -6.694 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.084 -5.952 -7.888 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.547 -9.708 -8.601 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.158 -9.236 -7.011 1.00 0.00 H new ATOM 585 N PHE A 42 -6.397 -3.660 -6.537 1.00 0.00 N ATOM 586 CA PHE A 42 -6.774 -2.330 -6.074 1.00 0.00 C ATOM 587 C PHE A 42 -7.222 -1.455 -7.241 1.00 0.00 C ATOM 588 O PHE A 42 -7.194 -1.879 -8.397 1.00 0.00 O ATOM 589 CB PHE A 42 -5.602 -1.669 -5.346 1.00 0.00 C ATOM 590 CG PHE A 42 -5.220 -2.363 -4.070 1.00 0.00 C ATOM 591 CD1 PHE A 42 -5.917 -2.119 -2.898 1.00 0.00 C ATOM 592 CD2 PHE A 42 -4.164 -3.259 -4.043 1.00 0.00 C ATOM 593 CE1 PHE A 42 -5.568 -2.756 -1.722 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.811 -3.900 -2.870 1.00 0.00 C ATOM 595 CZ PHE A 42 -4.513 -3.647 -1.708 1.00 0.00 C ATOM 0 H PHE A 42 -5.743 -3.664 -7.320 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.609 -2.436 -5.381 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.738 -1.646 -6.010 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.860 -0.634 -5.124 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.743 -1.423 -2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.610 -3.459 -4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.120 -2.557 -0.815 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.987 -4.598 -2.862 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.237 -4.145 -0.790 1.00 0.00 H new ATOM 605 N CYS A 43 -7.634 -0.230 -6.930 1.00 0.00 N ATOM 606 CA CYS A 43 -8.089 0.706 -7.951 1.00 0.00 C ATOM 607 C CYS A 43 -7.005 1.732 -8.270 1.00 0.00 C ATOM 608 O CYS A 43 -6.333 2.241 -7.372 1.00 0.00 O ATOM 609 CB CYS A 43 -9.361 1.419 -7.488 1.00 0.00 C ATOM 610 SG CYS A 43 -9.057 2.976 -6.593 1.00 0.00 S ATOM 0 H CYS A 43 -7.662 0.137 -5.979 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.307 0.140 -8.857 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.984 1.628 -8.357 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.927 0.747 -6.844 1.00 0.00 H new ATOM 0 HG CYS A 43 -9.952 3.123 -5.662 1.00 0.00 H new ATOM 615 N LEU A 44 -6.841 2.031 -9.554 1.00 0.00 N ATOM 616 CA LEU A 44 -5.839 2.997 -9.992 1.00 0.00 C ATOM 617 C LEU A 44 -5.887 4.258 -9.136 1.00 0.00 C ATOM 618 O LEU A 44 -4.865 4.709 -8.618 1.00 0.00 O ATOM 619 CB LEU A 44 -6.059 3.356 -11.463 1.00 0.00 C ATOM 620 CG LEU A 44 -4.920 4.115 -12.145 1.00 0.00 C ATOM 621 CD1 LEU A 44 -3.674 3.246 -12.228 1.00 0.00 C ATOM 622 CD2 LEU A 44 -5.343 4.578 -13.532 1.00 0.00 C ATOM 0 H LEU A 44 -7.388 1.619 -10.310 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.855 2.541 -9.878 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.239 2.435 -12.018 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.966 3.956 -11.538 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.685 4.995 -11.546 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.874 3.803 -12.716 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.359 2.964 -11.223 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.895 2.347 -12.804 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.520 5.116 -14.003 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.605 3.712 -14.140 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.207 5.237 -13.448 1.00 0.00 H new ATOM 634 N LYS A 45 -7.080 4.822 -8.988 1.00 0.00 N ATOM 635 CA LYS A 45 -7.264 6.029 -8.192 1.00 0.00 C ATOM 636 C LYS A 45 -6.567 5.900 -6.841 1.00 0.00 C ATOM 637 O LYS A 45 -6.161 6.897 -6.243 1.00 0.00 O ATOM 638 CB LYS A 45 -8.754 6.307 -7.984 1.00 0.00 C ATOM 639 CG LYS A 45 -9.070 6.974 -6.657 1.00 0.00 C ATOM 640 CD LYS A 45 -10.321 7.831 -6.747 1.00 0.00 C ATOM 641 CE LYS A 45 -10.430 8.784 -5.567 1.00 0.00 C ATOM 642 NZ LYS A 45 -11.026 8.122 -4.373 1.00 0.00 N ATOM 0 H LYS A 45 -7.936 4.462 -9.410 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.818 6.863 -8.734 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.113 6.942 -8.794 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.303 5.367 -8.048 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.204 6.212 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.226 7.592 -6.349 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.307 8.401 -7.676 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.201 7.189 -6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.440 9.165 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.040 9.643 -5.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.083 8.804 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.981 7.781 -4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.431 7.318 -4.089 1.00 0.00 H new ATOM 656 N CYS A 46 -6.431 4.667 -6.366 1.00 0.00 N ATOM 657 CA CYS A 46 -5.782 4.407 -5.086 1.00 0.00 C ATOM 658 C CYS A 46 -4.298 4.109 -5.279 1.00 0.00 C ATOM 659 O CYS A 46 -3.440 4.906 -4.901 1.00 0.00 O ATOM 660 CB CYS A 46 -6.461 3.235 -4.375 1.00 0.00 C ATOM 661 SG CYS A 46 -7.806 3.726 -3.249 1.00 0.00 S ATOM 0 H CYS A 46 -6.762 3.831 -6.848 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.878 5.301 -4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -6.860 2.552 -5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.711 2.684 -3.809 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.953 3.475 -3.808 1.00 0.00 H new ATOM 666 N ILE A 47 -4.004 2.955 -5.870 1.00 0.00 N ATOM 667 CA ILE A 47 -2.625 2.552 -6.114 1.00 0.00 C ATOM 668 C ILE A 47 -1.770 3.744 -6.530 1.00 0.00 C ATOM 669 O ILE A 47 -0.631 3.892 -6.085 1.00 0.00 O ATOM 670 CB ILE A 47 -2.540 1.468 -7.205 1.00 0.00 C ATOM 671 CG1 ILE A 47 -3.334 0.230 -6.786 1.00 0.00 C ATOM 672 CG2 ILE A 47 -1.088 1.105 -7.479 1.00 0.00 C ATOM 673 CD1 ILE A 47 -3.541 -0.764 -7.908 1.00 0.00 C ATOM 0 H ILE A 47 -4.703 2.283 -6.188 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.245 2.144 -5.178 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.975 1.862 -8.123 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.814 -0.264 -5.965 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.306 0.543 -6.405 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.044 0.338 -8.252 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.549 1.991 -7.816 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.629 0.726 -6.566 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.111 -1.616 -7.539 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.088 -0.286 -8.721 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.573 -1.107 -8.274 1.00 0.00 H new ATOM 685 N THR A 48 -2.326 4.595 -7.387 1.00 0.00 N ATOM 686 CA THR A 48 -1.616 5.775 -7.863 1.00 0.00 C ATOM 687 C THR A 48 -1.467 6.812 -6.756 1.00 0.00 C ATOM 688 O THR A 48 -0.392 7.378 -6.564 1.00 0.00 O ATOM 689 CB THR A 48 -2.337 6.420 -9.062 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.446 5.477 -10.134 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.592 7.656 -9.541 1.00 0.00 C ATOM 0 H THR A 48 -3.267 4.488 -7.766 1.00 0.00 H new ATOM 0 HA THR A 48 -0.628 5.442 -8.180 1.00 0.00 H new ATOM 0 HB THR A 48 -3.334 6.719 -8.739 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.209 4.883 -9.971 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.120 8.094 -10.388 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.537 8.384 -8.732 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.584 7.377 -9.847 1.00 0.00 H new ATOM 699 N GLN A 49 -2.554 7.055 -6.030 1.00 0.00 N ATOM 700 CA GLN A 49 -2.543 8.025 -4.941 1.00 0.00 C ATOM 701 C GLN A 49 -1.508 7.648 -3.886 1.00 0.00 C ATOM 702 O GLN A 49 -0.678 8.469 -3.497 1.00 0.00 O ATOM 703 CB GLN A 49 -3.929 8.120 -4.301 1.00 0.00 C ATOM 704 CG GLN A 49 -3.941 8.878 -2.984 1.00 0.00 C ATOM 705 CD GLN A 49 -5.184 8.601 -2.162 1.00 0.00 C ATOM 706 OE1 GLN A 49 -6.288 9.004 -2.530 1.00 0.00 O ATOM 707 NE2 GLN A 49 -5.011 7.911 -1.041 1.00 0.00 N ATOM 0 H GLN A 49 -3.452 6.594 -6.176 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.274 8.996 -5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.609 8.609 -4.998 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.313 7.113 -4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.059 8.606 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.873 9.947 -3.184 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.078 7.597 -0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.811 7.695 -0.446 1.00 0.00 H new ATOM 716 N ILE A 50 -1.564 6.401 -3.429 1.00 0.00 N ATOM 717 CA ILE A 50 -0.631 5.916 -2.420 1.00 0.00 C ATOM 718 C ILE A 50 0.807 6.272 -2.784 1.00 0.00 C ATOM 719 O ILE A 50 1.598 6.659 -1.925 1.00 0.00 O ATOM 720 CB ILE A 50 -0.740 4.391 -2.240 1.00 0.00 C ATOM 721 CG1 ILE A 50 -2.166 4.003 -1.843 1.00 0.00 C ATOM 722 CG2 ILE A 50 0.256 3.908 -1.195 1.00 0.00 C ATOM 723 CD1 ILE A 50 -2.462 2.530 -2.020 1.00 0.00 C ATOM 0 H ILE A 50 -2.245 5.709 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.898 6.405 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 50 -0.503 3.910 -3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.332 4.276 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.871 4.581 -2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.167 2.828 -1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.268 4.156 -1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.047 4.394 -0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.490 2.327 -1.720 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.329 2.255 -3.066 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.781 1.945 -1.402 1.00 0.00 H new ATOM 840 N LYS A 59 3.828 0.175 -0.159 1.00 0.00 N ATOM 841 CA LYS A 59 3.450 -1.111 0.415 1.00 0.00 C ATOM 842 C LYS A 59 1.946 -1.340 0.295 1.00 0.00 C ATOM 843 O LYS A 59 1.163 -0.390 0.275 1.00 0.00 O ATOM 844 CB LYS A 59 3.870 -1.180 1.885 1.00 0.00 C ATOM 845 CG LYS A 59 5.374 -1.263 2.084 1.00 0.00 C ATOM 846 CD LYS A 59 5.727 -1.640 3.513 1.00 0.00 C ATOM 847 CE LYS A 59 5.312 -0.555 4.495 1.00 0.00 C ATOM 848 NZ LYS A 59 5.798 -0.839 5.873 1.00 0.00 N ATOM 0 HA LYS A 59 3.965 -1.894 -0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.491 -0.300 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.402 -2.049 2.348 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.793 -2.000 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.828 -0.303 1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.235 -2.577 3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 59 6.801 -1.811 3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.705 0.406 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.225 -0.469 4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.495 -0.077 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.403 -1.743 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.836 -0.896 5.870 1.00 0.00 H new ATOM 862 N CYS A 60 1.550 -2.605 0.216 1.00 0.00 N ATOM 863 CA CYS A 60 0.140 -2.960 0.099 1.00 0.00 C ATOM 864 C CYS A 60 -0.590 -2.731 1.419 1.00 0.00 C ATOM 865 O CYS A 60 -0.147 -3.160 2.485 1.00 0.00 O ATOM 866 CB CYS A 60 -0.005 -4.421 -0.331 1.00 0.00 C ATOM 867 SG CYS A 60 -1.727 -4.944 -0.616 1.00 0.00 S ATOM 0 H CYS A 60 2.186 -3.403 0.231 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.309 -2.319 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.567 -4.578 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.436 -5.060 0.435 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.307 -4.106 -1.423 1.00 0.00 H new ATOM 872 N PRO A 61 -1.736 -2.038 1.348 1.00 0.00 N ATOM 873 CA PRO A 61 -2.553 -1.737 2.528 1.00 0.00 C ATOM 874 C PRO A 61 -3.225 -2.980 3.100 1.00 0.00 C ATOM 875 O PRO A 61 -3.875 -2.922 4.145 1.00 0.00 O ATOM 876 CB PRO A 61 -3.603 -0.760 1.992 1.00 0.00 C ATOM 877 CG PRO A 61 -3.701 -1.070 0.538 1.00 0.00 C ATOM 878 CD PRO A 61 -2.324 -1.496 0.112 1.00 0.00 C ATOM 0 HA PRO A 61 -1.955 -1.335 3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.562 -0.896 2.491 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.302 0.275 2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.428 -1.861 0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.031 -0.198 -0.026 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -2.362 -2.247 -0.677 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -1.745 -0.657 -0.274 1.00 0.00 H new ATOM 886 N LEU A 62 -3.065 -4.104 2.411 1.00 0.00 N ATOM 887 CA LEU A 62 -3.656 -5.363 2.851 1.00 0.00 C ATOM 888 C LEU A 62 -2.586 -6.311 3.381 1.00 0.00 C ATOM 889 O LEU A 62 -2.849 -7.134 4.259 1.00 0.00 O ATOM 890 CB LEU A 62 -4.414 -6.024 1.699 1.00 0.00 C ATOM 891 CG LEU A 62 -5.703 -5.330 1.258 1.00 0.00 C ATOM 892 CD1 LEU A 62 -6.164 -5.867 -0.089 1.00 0.00 C ATOM 893 CD2 LEU A 62 -6.791 -5.509 2.306 1.00 0.00 C ATOM 0 H LEU A 62 -2.531 -4.170 1.545 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.354 -5.145 3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.746 -6.086 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.656 -7.046 1.989 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.501 -4.264 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.083 -5.362 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.392 -5.686 -0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.349 -6.938 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.701 -5.008 1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.991 -6.571 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.461 -5.076 3.250 1.00 0.00 H new ATOM 905 N CYS A 63 -1.376 -6.190 2.844 1.00 0.00 N ATOM 906 CA CYS A 63 -0.264 -7.034 3.263 1.00 0.00 C ATOM 907 C CYS A 63 1.044 -6.249 3.269 1.00 0.00 C ATOM 908 O CYS A 63 1.186 -5.252 2.559 1.00 0.00 O ATOM 909 CB CYS A 63 -0.140 -8.246 2.338 1.00 0.00 C ATOM 910 SG CYS A 63 0.240 -7.824 0.607 1.00 0.00 S ATOM 0 H CYS A 63 -1.141 -5.514 2.117 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.465 -7.378 4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.641 -8.903 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -1.073 -8.809 2.367 1.00 0.00 H new ATOM 0 HG CYS A 63 -0.598 -6.924 0.186 1.00 0.00 H new ATOM 915 N LYS A 64 1.997 -6.704 4.074 1.00 0.00 N ATOM 916 CA LYS A 64 3.295 -6.046 4.172 1.00 0.00 C ATOM 917 C LYS A 64 4.234 -6.527 3.071 1.00 0.00 C ATOM 918 O LYS A 64 5.138 -7.326 3.316 1.00 0.00 O ATOM 919 CB LYS A 64 3.922 -6.311 5.543 1.00 0.00 C ATOM 920 CG LYS A 64 3.343 -5.451 6.653 1.00 0.00 C ATOM 921 CD LYS A 64 4.109 -4.148 6.806 1.00 0.00 C ATOM 922 CE LYS A 64 5.360 -4.332 7.651 1.00 0.00 C ATOM 923 NZ LYS A 64 5.036 -4.468 9.098 1.00 0.00 N ATOM 0 H LYS A 64 1.895 -7.526 4.669 1.00 0.00 H new ATOM 0 HA LYS A 64 3.140 -4.974 4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.784 -7.361 5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.996 -6.136 5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.296 -5.236 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.369 -6.002 7.593 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.386 -3.770 5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.465 -3.398 7.266 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.899 -5.218 7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.025 -3.480 7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.909 -4.387 9.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.374 -3.716 9.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.599 -5.396 9.270 1.00 0.00 H new