USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -34:sc= -1.12 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= -1.03 USER MOD Set 1.3: A 53 CYS SG : rot -122:sc= -1.53! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -6.39 K(o=-13,f=-15!) USER MOD Set 1.5: A 75 CYS SG : rot -162:sc= -3! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -2.43 K(o=-7.1,f=-14!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -3.51! K(o=-7.1!,f=-8.7) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -1.31 USER MOD Set 2.4: A 67 CYS SG : rot 154:sc= 0.149 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 130:sc= -0.243 (180deg=-1.11) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= 0.332 (180deg=-1.11) USER MOD Single : A 32 HIS : no HE2:sc= -8.08! C(o=-8.1!,f=-12!) USER MOD Single : A 43 THR OG1 : rot 54:sc= 1.17 USER MOD Single : A 46 GLN : amide:sc= -0.024 K(o=-0.024,f=-2.7!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= 0.244 (180deg=-0.271) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot -67:sc= -0.354! USER MOD Single : A 62 TYR OH : rot 28:sc= 1.3 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -1.36 F(o=-2.3,f=-1.4) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.680 -2.471 10.034 1.00 0.00 N ATOM 257 CA TYR A 19 -9.679 -1.289 9.180 1.00 0.00 C ATOM 258 C TYR A 19 -11.026 -1.119 8.483 1.00 0.00 C ATOM 259 O TYR A 19 -11.612 -0.037 8.496 1.00 0.00 O ATOM 260 CB TYR A 19 -8.562 -1.387 8.140 1.00 0.00 C ATOM 261 CG TYR A 19 -7.208 -1.705 8.732 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.817 -1.164 9.951 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.321 -2.548 8.075 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.580 -1.452 10.495 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.083 -2.842 8.613 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.717 -2.291 9.823 1.00 0.00 C ATOM 267 OH TYR A 19 -3.485 -2.581 10.363 1.00 0.00 O ATOM 0 HA TYR A 19 -9.504 -0.417 9.810 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.821 -2.157 7.413 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.499 -0.444 7.597 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.491 -0.508 10.482 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.604 -2.981 7.127 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.291 -1.022 11.442 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.406 -3.500 8.089 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.000 -3.187 9.765 1.00 0.00 H new ATOM 277 N ASP A 20 -11.510 -2.197 7.877 1.00 0.00 N ATOM 278 CA ASP A 20 -12.788 -2.170 7.175 1.00 0.00 C ATOM 279 C ASP A 20 -13.855 -1.476 8.016 1.00 0.00 C ATOM 280 O ASP A 20 -14.695 -0.747 7.491 1.00 0.00 O ATOM 281 CB ASP A 20 -13.236 -3.592 6.833 1.00 0.00 C ATOM 282 CG ASP A 20 -12.338 -4.250 5.803 1.00 0.00 C ATOM 283 OD1 ASP A 20 -12.347 -3.803 4.636 1.00 0.00 O ATOM 284 OD2 ASP A 20 -11.627 -5.210 6.164 1.00 0.00 O ATOM 0 H ASP A 20 -11.037 -3.100 7.858 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.656 -1.607 6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.245 -4.195 7.741 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.259 -3.567 6.456 1.00 0.00 H new ATOM 289 N GLU A 21 -13.815 -1.710 9.324 1.00 0.00 N ATOM 290 CA GLU A 21 -14.780 -1.109 10.237 1.00 0.00 C ATOM 291 C GLU A 21 -14.663 0.413 10.227 1.00 0.00 C ATOM 292 O GLU A 21 -15.655 1.123 10.396 1.00 0.00 O ATOM 293 CB GLU A 21 -14.571 -1.638 11.658 1.00 0.00 C ATOM 294 CG GLU A 21 -15.275 -0.816 12.724 1.00 0.00 C ATOM 295 CD GLU A 21 -15.380 -1.545 14.049 1.00 0.00 C ATOM 296 OE1 GLU A 21 -14.533 -2.426 14.309 1.00 0.00 O ATOM 297 OE2 GLU A 21 -16.308 -1.237 14.825 1.00 0.00 O ATOM 0 H GLU A 21 -13.125 -2.311 9.775 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.780 -1.382 9.899 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.928 -2.667 11.710 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.503 -1.660 11.875 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.736 0.120 12.870 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.275 -0.557 12.376 1.00 0.00 H new ATOM 304 N ILE A 22 -13.445 0.905 10.029 1.00 0.00 N ATOM 305 CA ILE A 22 -13.198 2.341 9.996 1.00 0.00 C ATOM 306 C ILE A 22 -13.757 2.966 8.722 1.00 0.00 C ATOM 307 O ILE A 22 -14.168 4.126 8.717 1.00 0.00 O ATOM 308 CB ILE A 22 -11.694 2.657 10.093 1.00 0.00 C ATOM 309 CG1 ILE A 22 -11.101 2.038 11.360 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.466 4.161 10.074 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.589 2.063 11.395 1.00 0.00 C ATOM 0 H ILE A 22 -12.614 0.330 9.889 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.706 2.768 10.861 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.190 2.223 9.230 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.485 2.572 12.229 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.441 1.006 11.444 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.398 4.368 10.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.857 4.577 9.145 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.980 4.618 10.920 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.239 1.608 12.322 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.196 1.504 10.545 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.241 3.095 11.343 1.00 0.00 H new ATOM 323 N ALA A 23 -13.769 2.189 7.645 1.00 0.00 N ATOM 324 CA ALA A 23 -14.281 2.664 6.366 1.00 0.00 C ATOM 325 C ALA A 23 -15.624 2.021 6.038 1.00 0.00 C ATOM 326 O ALA A 23 -15.934 1.764 4.874 1.00 0.00 O ATOM 327 CB ALA A 23 -13.276 2.385 5.258 1.00 0.00 C ATOM 0 H ALA A 23 -13.430 1.227 7.633 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.432 3.741 6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.672 2.745 4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.340 2.898 5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.095 1.312 5.192 1.00 0.00 H new ATOM 333 N LYS A 24 -16.418 1.761 7.071 1.00 0.00 N ATOM 334 CA LYS A 24 -17.729 1.148 6.894 1.00 0.00 C ATOM 335 C LYS A 24 -18.637 2.038 6.051 1.00 0.00 C ATOM 336 O LYS A 24 -19.331 1.560 5.153 1.00 0.00 O ATOM 337 CB LYS A 24 -18.378 0.881 8.253 1.00 0.00 C ATOM 338 CG LYS A 24 -18.071 -0.497 8.814 1.00 0.00 C ATOM 339 CD LYS A 24 -18.216 -0.529 10.326 1.00 0.00 C ATOM 340 CE LYS A 24 -19.604 -0.988 10.744 1.00 0.00 C ATOM 341 NZ LYS A 24 -19.931 -2.334 10.199 1.00 0.00 N ATOM 0 H LYS A 24 -16.176 1.966 8.041 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.592 0.201 6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.040 1.636 8.962 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.458 0.993 8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.743 -1.230 8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.056 -0.785 8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.467 -1.198 10.750 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.022 0.464 10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.666 -1.012 11.832 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -20.344 -0.267 10.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.281 -2.943 10.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.664 -2.243 9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.077 -2.757 9.783 1.00 0.00 H new ATOM 355 N ASP A 25 -18.626 3.333 6.345 1.00 0.00 N ATOM 356 CA ASP A 25 -19.447 4.290 5.613 1.00 0.00 C ATOM 357 C ASP A 25 -18.702 4.823 4.393 1.00 0.00 C ATOM 358 O ASP A 25 -19.313 5.158 3.378 1.00 0.00 O ATOM 359 CB ASP A 25 -19.853 5.449 6.524 1.00 0.00 C ATOM 360 CG ASP A 25 -21.144 6.110 6.082 1.00 0.00 C ATOM 361 OD1 ASP A 25 -21.092 6.962 5.171 1.00 0.00 O ATOM 362 OD2 ASP A 25 -22.205 5.773 6.646 1.00 0.00 O ATOM 0 H ASP A 25 -18.058 3.744 7.085 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.345 3.775 5.272 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.967 5.082 7.544 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -19.055 6.191 6.539 1.00 0.00 H new ATOM 367 N TRP A 26 -17.381 4.901 4.500 1.00 0.00 N ATOM 368 CA TRP A 26 -16.553 5.395 3.406 1.00 0.00 C ATOM 369 C TRP A 26 -16.920 4.710 2.094 1.00 0.00 C ATOM 370 O TRP A 26 -16.907 3.484 1.981 1.00 0.00 O ATOM 371 CB TRP A 26 -15.072 5.168 3.717 1.00 0.00 C ATOM 372 CG TRP A 26 -14.637 5.783 5.012 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.437 6.364 5.954 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.297 5.879 5.507 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.675 6.816 7.005 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.359 6.530 6.755 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.050 5.478 5.019 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.223 6.787 7.518 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.924 5.734 5.777 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.016 6.383 7.016 1.00 0.00 C ATOM 0 H TRP A 26 -16.860 4.628 5.333 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.735 6.464 3.300 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.874 4.096 3.747 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.470 5.580 2.907 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.511 6.455 5.884 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.032 7.288 7.836 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.968 4.977 4.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.292 7.288 8.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.956 5.429 5.409 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.117 6.568 7.585 1.00 0.00 H new ATOM 391 N PRO A 27 -17.255 5.518 1.077 1.00 0.00 N ATOM 392 CA PRO A 27 -17.631 5.011 -0.246 1.00 0.00 C ATOM 393 C PRO A 27 -16.448 4.402 -0.991 1.00 0.00 C ATOM 394 O PRO A 27 -15.292 4.649 -0.649 1.00 0.00 O ATOM 395 CB PRO A 27 -18.135 6.260 -0.974 1.00 0.00 C ATOM 396 CG PRO A 27 -17.448 7.396 -0.299 1.00 0.00 C ATOM 397 CD PRO A 27 -17.291 6.989 1.140 1.00 0.00 C ATOM 0 HA PRO A 27 -18.369 4.211 -0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.891 6.225 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.219 6.352 -0.899 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.479 7.593 -0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.033 8.312 -0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.378 7.395 1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.121 7.345 1.751 1.00 0.00 H new ATOM 405 N LYS A 28 -16.745 3.605 -2.012 1.00 0.00 N ATOM 406 CA LYS A 28 -15.707 2.960 -2.807 1.00 0.00 C ATOM 407 C LYS A 28 -15.167 3.912 -3.870 1.00 0.00 C ATOM 408 O LYS A 28 -13.977 3.897 -4.185 1.00 0.00 O ATOM 409 CB LYS A 28 -16.256 1.696 -3.471 1.00 0.00 C ATOM 410 CG LYS A 28 -16.154 0.457 -2.598 1.00 0.00 C ATOM 411 CD LYS A 28 -14.716 -0.020 -2.473 1.00 0.00 C ATOM 412 CE LYS A 28 -14.648 -1.503 -2.140 1.00 0.00 C ATOM 413 NZ LYS A 28 -14.810 -1.752 -0.681 1.00 0.00 N ATOM 0 H LYS A 28 -17.697 3.390 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.890 2.686 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.301 1.859 -3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.716 1.520 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.554 0.675 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.767 -0.339 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.186 0.169 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.208 0.552 -1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.426 -2.034 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.692 -1.907 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.758 -2.774 -0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.052 -1.266 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -15.733 -1.390 -0.367 1.00 0.00 H new ATOM 427 N LYS A 29 -16.049 4.740 -4.419 1.00 0.00 N ATOM 428 CA LYS A 29 -15.662 5.701 -5.445 1.00 0.00 C ATOM 429 C LYS A 29 -16.064 7.117 -5.044 1.00 0.00 C ATOM 430 O LYS A 29 -17.246 7.411 -4.867 1.00 0.00 O ATOM 431 CB LYS A 29 -16.306 5.337 -6.784 1.00 0.00 C ATOM 432 CG LYS A 29 -15.641 4.161 -7.479 1.00 0.00 C ATOM 433 CD LYS A 29 -14.463 4.609 -8.329 1.00 0.00 C ATOM 434 CE LYS A 29 -14.926 5.311 -9.596 1.00 0.00 C ATOM 435 NZ LYS A 29 -15.266 4.342 -10.674 1.00 0.00 N ATOM 0 H LYS A 29 -17.038 4.765 -4.170 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.578 5.665 -5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.358 5.104 -6.620 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.271 6.205 -7.443 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.301 3.442 -6.734 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.370 3.649 -8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.830 5.281 -7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.853 3.745 -8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.798 5.926 -9.373 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.143 5.983 -9.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.577 4.860 -11.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.428 3.772 -10.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.031 3.717 -10.350 1.00 0.00 H new ATOM 449 N VAL A 30 -15.073 7.992 -4.904 1.00 0.00 N ATOM 450 CA VAL A 30 -15.324 9.377 -4.526 1.00 0.00 C ATOM 451 C VAL A 30 -14.881 10.335 -5.626 1.00 0.00 C ATOM 452 O VAL A 30 -13.934 10.058 -6.362 1.00 0.00 O ATOM 453 CB VAL A 30 -14.597 9.744 -3.219 1.00 0.00 C ATOM 454 CG1 VAL A 30 -13.097 9.536 -3.365 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.908 11.178 -2.820 1.00 0.00 C ATOM 0 H VAL A 30 -14.089 7.766 -5.047 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.399 9.473 -4.374 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.956 9.085 -2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.600 9.801 -2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.896 8.491 -3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.719 10.168 -4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.386 11.420 -1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.580 11.855 -3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.982 11.289 -2.670 1.00 0.00 H new ATOM 465 N LYS A 31 -15.572 11.465 -5.733 1.00 0.00 N ATOM 466 CA LYS A 31 -15.250 12.467 -6.742 1.00 0.00 C ATOM 467 C LYS A 31 -14.659 13.718 -6.098 1.00 0.00 C ATOM 468 O LYS A 31 -15.390 14.585 -5.619 1.00 0.00 O ATOM 469 CB LYS A 31 -16.502 12.836 -7.542 1.00 0.00 C ATOM 470 CG LYS A 31 -16.199 13.473 -8.886 1.00 0.00 C ATOM 471 CD LYS A 31 -17.342 13.276 -9.868 1.00 0.00 C ATOM 472 CE LYS A 31 -16.873 13.423 -11.307 1.00 0.00 C ATOM 473 NZ LYS A 31 -15.943 12.329 -11.702 1.00 0.00 N ATOM 0 H LYS A 31 -16.359 11.710 -5.133 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.507 12.041 -7.416 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.099 11.938 -7.701 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.110 13.522 -6.953 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.014 14.539 -8.751 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.287 13.041 -9.297 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.779 12.287 -9.726 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.127 14.004 -9.664 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.737 13.423 -11.972 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.375 14.385 -11.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.099 12.737 -12.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.660 11.792 -10.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.420 11.693 -12.372 1.00 0.00 H new ATOM 487 N HIS A 32 -13.333 13.804 -6.092 1.00 0.00 N ATOM 488 CA HIS A 32 -12.644 14.950 -5.509 1.00 0.00 C ATOM 489 C HIS A 32 -12.713 16.157 -6.440 1.00 0.00 C ATOM 490 O HIS A 32 -12.975 16.018 -7.635 1.00 0.00 O ATOM 491 CB HIS A 32 -11.185 14.600 -5.216 1.00 0.00 C ATOM 492 CG HIS A 32 -10.520 15.549 -4.268 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.669 16.552 -4.681 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.587 15.646 -2.919 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.239 17.224 -3.627 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.781 16.694 -2.546 1.00 0.00 N ATOM 0 H HIS A 32 -12.714 13.094 -6.484 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.143 15.205 -4.574 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.138 13.593 -4.802 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.628 14.586 -6.153 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.411 16.745 -5.649 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.166 15.017 -2.259 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.560 18.064 -3.647 1.00 0.00 H new ATOM 504 N VAL A 33 -12.476 17.341 -5.885 1.00 0.00 N ATOM 505 CA VAL A 33 -12.511 18.572 -6.665 1.00 0.00 C ATOM 506 C VAL A 33 -11.271 18.702 -7.542 1.00 0.00 C ATOM 507 O VAL A 33 -11.370 18.951 -8.744 1.00 0.00 O ATOM 508 CB VAL A 33 -12.615 19.810 -5.755 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.422 19.883 -4.814 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.723 21.077 -6.591 1.00 0.00 C ATOM 0 H VAL A 33 -12.258 17.474 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.397 18.521 -7.298 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.518 19.721 -5.151 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.513 20.764 -4.179 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.394 18.988 -4.192 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.503 19.949 -5.396 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.796 21.942 -5.932 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.839 21.174 -7.221 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.612 21.024 -7.219 1.00 0.00 H new ATOM 520 N LEU A 34 -10.102 18.530 -6.934 1.00 0.00 N ATOM 521 CA LEU A 34 -8.840 18.628 -7.659 1.00 0.00 C ATOM 522 C LEU A 34 -8.760 17.570 -8.755 1.00 0.00 C ATOM 523 O LEU A 34 -8.071 17.753 -9.760 1.00 0.00 O ATOM 524 CB LEU A 34 -7.662 18.471 -6.696 1.00 0.00 C ATOM 525 CG LEU A 34 -7.222 19.739 -5.963 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.276 19.395 -4.823 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.563 20.713 -6.930 1.00 0.00 C ATOM 0 H LEU A 34 -10.002 18.322 -5.940 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.791 19.612 -8.124 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.924 17.718 -5.953 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.810 18.084 -7.255 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.106 20.218 -5.542 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.973 20.309 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.781 18.736 -4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.394 18.893 -5.221 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.256 21.609 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.688 20.243 -7.380 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.272 20.985 -7.712 1.00 0.00 H new ATOM 539 N HIS A 35 -9.469 16.463 -8.556 1.00 0.00 N ATOM 540 CA HIS A 35 -9.480 15.377 -9.530 1.00 0.00 C ATOM 541 C HIS A 35 -10.896 15.110 -10.030 1.00 0.00 C ATOM 542 O HIS A 35 -11.218 13.996 -10.443 1.00 0.00 O ATOM 543 CB HIS A 35 -8.896 14.106 -8.912 1.00 0.00 C ATOM 544 CG HIS A 35 -8.154 13.250 -9.893 1.00 0.00 C ATOM 545 ND1 HIS A 35 -6.899 13.568 -10.370 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.495 12.082 -10.484 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.502 12.633 -11.214 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.452 11.719 -11.301 1.00 0.00 N ATOM 0 H HIS A 35 -10.043 16.295 -7.730 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.865 15.676 -10.379 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.222 14.382 -8.101 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.704 13.522 -8.471 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.416 11.536 -10.340 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.561 12.618 -11.743 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.417 10.880 -11.880 1.00 0.00 H new ATOM 556 N GLU A 36 -11.737 16.138 -9.988 1.00 0.00 N ATOM 557 CA GLU A 36 -13.119 16.013 -10.436 1.00 0.00 C ATOM 558 C GLU A 36 -13.205 15.175 -11.708 1.00 0.00 C ATOM 559 O GLU A 36 -14.127 14.378 -11.878 1.00 0.00 O ATOM 560 CB GLU A 36 -13.727 17.395 -10.680 1.00 0.00 C ATOM 561 CG GLU A 36 -12.983 18.211 -11.724 1.00 0.00 C ATOM 562 CD GLU A 36 -13.490 17.961 -13.131 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.693 17.663 -13.285 1.00 0.00 O ATOM 564 OE2 GLU A 36 -12.683 18.062 -14.079 1.00 0.00 O ATOM 0 H GLU A 36 -11.486 17.066 -9.648 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.684 15.510 -9.651 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.764 17.276 -10.995 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.741 17.948 -9.741 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -13.082 19.271 -11.489 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.921 17.972 -11.677 1.00 0.00 H new ATOM 571 N GLU A 37 -12.237 15.362 -12.600 1.00 0.00 N ATOM 572 CA GLU A 37 -12.204 14.625 -13.857 1.00 0.00 C ATOM 573 C GLU A 37 -12.768 13.219 -13.679 1.00 0.00 C ATOM 574 O GLU A 37 -13.616 12.775 -14.454 1.00 0.00 O ATOM 575 CB GLU A 37 -10.772 14.548 -14.391 1.00 0.00 C ATOM 576 CG GLU A 37 -10.382 15.731 -15.261 1.00 0.00 C ATOM 577 CD GLU A 37 -11.055 15.704 -16.619 1.00 0.00 C ATOM 578 OE1 GLU A 37 -12.220 15.261 -16.696 1.00 0.00 O ATOM 579 OE2 GLU A 37 -10.416 16.127 -17.606 1.00 0.00 O ATOM 0 H GLU A 37 -11.466 16.018 -12.475 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.825 15.158 -14.577 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.082 14.484 -13.549 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.657 13.630 -14.968 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.644 16.656 -14.748 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.300 15.737 -15.396 1.00 0.00 H new ATOM 586 N HIS A 38 -12.292 12.522 -12.652 1.00 0.00 N ATOM 587 CA HIS A 38 -12.748 11.166 -12.370 1.00 0.00 C ATOM 588 C HIS A 38 -12.890 10.941 -10.868 1.00 0.00 C ATOM 589 O HIS A 38 -12.529 11.802 -10.066 1.00 0.00 O ATOM 590 CB HIS A 38 -11.775 10.145 -12.961 1.00 0.00 C ATOM 591 CG HIS A 38 -11.115 10.607 -14.223 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.746 10.639 -14.388 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.644 11.055 -15.386 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.462 11.089 -15.597 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.596 11.348 -16.223 1.00 0.00 N ATOM 0 H HIS A 38 -11.590 12.874 -12.001 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.726 11.035 -12.833 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.007 9.917 -12.222 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.311 9.217 -13.160 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.060 10.359 -13.687 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.694 11.162 -15.613 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.471 11.223 -16.005 1.00 0.00 H new ATOM 603 N GLU A 39 -13.420 9.780 -10.495 1.00 0.00 N ATOM 604 CA GLU A 39 -13.610 9.444 -9.089 1.00 0.00 C ATOM 605 C GLU A 39 -12.546 8.459 -8.616 1.00 0.00 C ATOM 606 O GLU A 39 -12.273 7.456 -9.277 1.00 0.00 O ATOM 607 CB GLU A 39 -15.004 8.852 -8.868 1.00 0.00 C ATOM 608 CG GLU A 39 -16.133 9.782 -9.278 1.00 0.00 C ATOM 609 CD GLU A 39 -17.486 9.312 -8.781 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.524 8.577 -7.772 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.506 9.678 -9.400 1.00 0.00 O ATOM 0 H GLU A 39 -13.725 9.057 -11.147 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.515 10.360 -8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.088 7.922 -9.431 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.119 8.598 -7.814 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.935 10.781 -8.890 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.157 9.861 -10.365 1.00 0.00 H new ATOM 618 N LEU A 40 -11.947 8.751 -7.466 1.00 0.00 N ATOM 619 CA LEU A 40 -10.911 7.892 -6.903 1.00 0.00 C ATOM 620 C LEU A 40 -11.509 6.590 -6.381 1.00 0.00 C ATOM 621 O LEU A 40 -12.726 6.459 -6.261 1.00 0.00 O ATOM 622 CB LEU A 40 -10.177 8.618 -5.774 1.00 0.00 C ATOM 623 CG LEU A 40 -9.566 9.973 -6.134 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.832 9.892 -7.463 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.643 11.048 -6.182 1.00 0.00 C ATOM 0 H LEU A 40 -12.161 9.576 -6.906 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.201 7.653 -7.695 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.874 8.764 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.382 7.969 -5.408 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.846 10.242 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.404 10.866 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.034 9.152 -7.394 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.530 9.600 -8.247 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.190 12.005 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.387 10.784 -6.934 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.124 11.125 -5.207 1.00 0.00 H new ATOM 637 N GLU A 41 -10.643 5.630 -6.070 1.00 0.00 N ATOM 638 CA GLU A 41 -11.086 4.338 -5.559 1.00 0.00 C ATOM 639 C GLU A 41 -10.314 3.958 -4.299 1.00 0.00 C ATOM 640 O GLU A 41 -9.147 3.570 -4.365 1.00 0.00 O ATOM 641 CB GLU A 41 -10.909 3.255 -6.626 1.00 0.00 C ATOM 642 CG GLU A 41 -11.920 2.126 -6.520 1.00 0.00 C ATOM 643 CD GLU A 41 -11.651 1.007 -7.508 1.00 0.00 C ATOM 644 OE1 GLU A 41 -10.510 0.918 -8.007 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.582 0.221 -7.781 1.00 0.00 O ATOM 0 H GLU A 41 -9.631 5.723 -6.163 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.143 4.419 -5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.989 3.712 -7.612 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.904 2.840 -6.548 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.904 1.723 -5.507 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.921 2.523 -6.690 1.00 0.00 H new ATOM 652 N LEU A 42 -10.974 4.071 -3.152 1.00 0.00 N ATOM 653 CA LEU A 42 -10.351 3.740 -1.875 1.00 0.00 C ATOM 654 C LEU A 42 -9.421 2.539 -2.018 1.00 0.00 C ATOM 655 O LEU A 42 -9.869 1.393 -2.053 1.00 0.00 O ATOM 656 CB LEU A 42 -11.423 3.446 -0.823 1.00 0.00 C ATOM 657 CG LEU A 42 -10.974 3.536 0.636 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.659 4.977 1.009 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.041 2.965 1.558 1.00 0.00 C ATOM 0 H LEU A 42 -11.940 4.389 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.760 4.598 -1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.250 4.141 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.813 2.444 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.066 2.945 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.341 5.022 2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.860 5.352 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.550 5.591 0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.705 3.037 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.966 3.529 1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.218 1.919 1.306 1.00 0.00 H new ATOM 671 N THR A 43 -8.122 2.810 -2.099 1.00 0.00 N ATOM 672 CA THR A 43 -7.128 1.754 -2.238 1.00 0.00 C ATOM 673 C THR A 43 -6.255 1.653 -0.992 1.00 0.00 C ATOM 674 O THR A 43 -5.814 2.666 -0.448 1.00 0.00 O ATOM 675 CB THR A 43 -6.227 1.987 -3.465 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.990 1.845 -4.668 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.064 1.006 -3.477 1.00 0.00 C ATOM 0 H THR A 43 -7.734 3.753 -2.071 1.00 0.00 H new ATOM 0 HA THR A 43 -7.676 0.821 -2.371 1.00 0.00 H new ATOM 0 HB THR A 43 -5.827 2.999 -3.407 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.775 2.430 -4.628 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.442 1.190 -4.353 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.468 1.138 -2.574 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.448 -0.013 -3.513 1.00 0.00 H new ATOM 685 N ARG A 44 -6.008 0.426 -0.545 1.00 0.00 N ATOM 686 CA ARG A 44 -5.187 0.195 0.637 1.00 0.00 C ATOM 687 C ARG A 44 -3.723 0.518 0.355 1.00 0.00 C ATOM 688 O ARG A 44 -3.149 0.041 -0.625 1.00 0.00 O ATOM 689 CB ARG A 44 -5.320 -1.257 1.100 1.00 0.00 C ATOM 690 CG ARG A 44 -6.614 -1.543 1.844 1.00 0.00 C ATOM 691 CD ARG A 44 -6.621 -0.894 3.219 1.00 0.00 C ATOM 692 NE ARG A 44 -5.777 -1.613 4.169 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.486 -1.356 4.347 1.00 0.00 C ATOM 694 NH1 ARG A 44 -3.894 -0.401 3.643 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.785 -2.054 5.231 1.00 0.00 N ATOM 0 H ARG A 44 -6.365 -0.423 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.540 0.856 1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.257 -1.913 0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.477 -1.502 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.459 -1.174 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.745 -2.620 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.275 0.136 3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.643 -0.858 3.597 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.202 -2.354 4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.430 0.138 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.903 -0.205 3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.237 -2.789 5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.794 -1.856 5.367 1.00 0.00 H new ATOM 709 N VAL A 45 -3.124 1.331 1.219 1.00 0.00 N ATOM 710 CA VAL A 45 -1.727 1.717 1.064 1.00 0.00 C ATOM 711 C VAL A 45 -1.050 1.890 2.419 1.00 0.00 C ATOM 712 O VAL A 45 -1.638 2.436 3.352 1.00 0.00 O ATOM 713 CB VAL A 45 -1.593 3.027 0.264 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.136 3.294 -0.083 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.448 2.974 -0.993 1.00 0.00 C ATOM 0 H VAL A 45 -3.585 1.735 2.034 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.235 0.913 0.516 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.951 3.849 0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.061 4.223 -0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.447 3.379 0.834 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.251 2.472 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.341 3.907 -1.545 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.124 2.143 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.493 2.834 -0.717 1.00 0.00 H new ATOM 725 N GLN A 46 0.190 1.421 2.519 1.00 0.00 N ATOM 726 CA GLN A 46 0.947 1.524 3.761 1.00 0.00 C ATOM 727 C GLN A 46 1.195 2.984 4.128 1.00 0.00 C ATOM 728 O GLN A 46 0.917 3.409 5.249 1.00 0.00 O ATOM 729 CB GLN A 46 2.279 0.784 3.633 1.00 0.00 C ATOM 730 CG GLN A 46 3.242 1.063 4.776 1.00 0.00 C ATOM 731 CD GLN A 46 2.920 0.260 6.020 1.00 0.00 C ATOM 732 OE1 GLN A 46 1.792 -0.199 6.203 1.00 0.00 O ATOM 733 NE2 GLN A 46 3.913 0.084 6.885 1.00 0.00 N ATOM 0 H GLN A 46 0.691 0.966 1.756 1.00 0.00 H new ATOM 0 HA GLN A 46 0.359 1.064 4.555 1.00 0.00 H new ATOM 0 HB2 GLN A 46 2.087 -0.288 3.584 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.753 1.066 2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.258 0.835 4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.215 2.126 5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.832 0.482 6.694 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.756 -0.449 7.740 1.00 0.00 H new ATOM 742 N VAL A 47 1.722 3.747 3.175 1.00 0.00 N ATOM 743 CA VAL A 47 2.008 5.159 3.397 1.00 0.00 C ATOM 744 C VAL A 47 2.049 5.926 2.080 1.00 0.00 C ATOM 745 O VAL A 47 2.429 5.380 1.044 1.00 0.00 O ATOM 746 CB VAL A 47 3.347 5.352 4.132 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.859 6.772 3.948 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.197 5.018 5.609 1.00 0.00 C ATOM 0 H VAL A 47 1.959 3.410 2.242 1.00 0.00 H new ATOM 0 HA VAL A 47 1.202 5.551 4.017 1.00 0.00 H new ATOM 0 HB VAL A 47 4.079 4.669 3.701 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.806 6.888 4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.007 6.971 2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.131 7.476 4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.153 5.160 6.113 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.450 5.674 6.056 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.880 3.981 5.717 1.00 0.00 H new ATOM 758 N TYR A 48 1.654 7.193 2.127 1.00 0.00 N ATOM 759 CA TYR A 48 1.644 8.035 0.937 1.00 0.00 C ATOM 760 C TYR A 48 1.660 9.513 1.315 1.00 0.00 C ATOM 761 O TYR A 48 1.768 9.865 2.490 1.00 0.00 O ATOM 762 CB TYR A 48 0.414 7.729 0.081 1.00 0.00 C ATOM 763 CG TYR A 48 -0.895 8.060 0.762 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.414 7.234 1.751 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.612 9.199 0.417 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.610 7.531 2.376 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.808 9.505 1.037 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.303 8.668 2.015 1.00 0.00 C ATOM 769 OH TYR A 48 -4.494 8.969 2.636 1.00 0.00 O ATOM 0 H TYR A 48 1.336 7.660 2.977 1.00 0.00 H new ATOM 0 HA TYR A 48 2.543 7.817 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.481 8.291 -0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.419 6.671 -0.183 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.873 6.344 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.228 9.856 -0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.000 6.877 3.142 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.352 10.395 0.757 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.969 8.140 2.852 1.00 0.00 H new ATOM 779 N THR A 49 1.550 10.376 0.309 1.00 0.00 N ATOM 780 CA THR A 49 1.552 11.816 0.534 1.00 0.00 C ATOM 781 C THR A 49 0.373 12.483 -0.164 1.00 0.00 C ATOM 782 O THR A 49 0.360 12.623 -1.387 1.00 0.00 O ATOM 783 CB THR A 49 2.860 12.460 0.036 1.00 0.00 C ATOM 784 OG1 THR A 49 3.983 11.683 0.464 1.00 0.00 O ATOM 785 CG2 THR A 49 2.994 13.883 0.556 1.00 0.00 C ATOM 0 H THR A 49 1.458 10.102 -0.669 1.00 0.00 H new ATOM 0 HA THR A 49 1.467 11.968 1.610 1.00 0.00 H new ATOM 0 HB THR A 49 2.833 12.489 -1.053 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.810 12.098 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.925 14.317 0.192 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.153 14.480 0.204 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.001 13.873 1.646 1.00 0.00 H new ATOM 793 N CYS A 50 -0.618 12.893 0.621 1.00 0.00 N ATOM 794 CA CYS A 50 -1.803 13.546 0.078 1.00 0.00 C ATOM 795 C CYS A 50 -1.436 14.861 -0.603 1.00 0.00 C ATOM 796 O CYS A 50 -0.847 15.749 0.014 1.00 0.00 O ATOM 797 CB CYS A 50 -2.823 13.803 1.190 1.00 0.00 C ATOM 798 SG CYS A 50 -4.381 14.550 0.611 1.00 0.00 S ATOM 0 H CYS A 50 -0.624 12.784 1.635 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.244 12.883 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.048 12.860 1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.374 14.458 1.936 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.387 13.871 1.076 1.00 0.00 H new ATOM 803 N ASP A 51 -1.788 14.978 -1.879 1.00 0.00 N ATOM 804 CA ASP A 51 -1.498 16.185 -2.645 1.00 0.00 C ATOM 805 C ASP A 51 -2.633 17.196 -2.518 1.00 0.00 C ATOM 806 O ASP A 51 -2.896 17.968 -3.440 1.00 0.00 O ATOM 807 CB ASP A 51 -1.269 15.837 -4.116 1.00 0.00 C ATOM 808 CG ASP A 51 -0.333 16.813 -4.803 1.00 0.00 C ATOM 809 OD1 ASP A 51 -0.422 18.024 -4.513 1.00 0.00 O ATOM 810 OD2 ASP A 51 0.488 16.365 -5.631 1.00 0.00 O ATOM 0 H ASP A 51 -2.275 14.252 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.591 16.634 -2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.857 14.831 -4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.226 15.828 -4.637 1.00 0.00 H new ATOM 815 N LYS A 52 -3.304 17.184 -1.371 1.00 0.00 N ATOM 816 CA LYS A 52 -4.411 18.099 -1.122 1.00 0.00 C ATOM 817 C LYS A 52 -4.146 18.951 0.115 1.00 0.00 C ATOM 818 O LYS A 52 -4.123 20.180 0.041 1.00 0.00 O ATOM 819 CB LYS A 52 -5.715 17.318 -0.947 1.00 0.00 C ATOM 820 CG LYS A 52 -6.951 18.200 -0.902 1.00 0.00 C ATOM 821 CD LYS A 52 -8.053 17.574 -0.064 1.00 0.00 C ATOM 822 CE LYS A 52 -9.087 18.607 0.359 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.288 17.972 0.968 1.00 0.00 N ATOM 0 H LYS A 52 -3.100 16.550 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.503 18.761 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.816 16.607 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.660 16.737 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.689 19.175 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.315 18.370 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.540 16.783 -0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.619 17.109 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.639 19.297 1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.388 19.196 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.115 18.587 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.460 17.051 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.129 17.834 1.987 1.00 0.00 H new ATOM 837 N CYS A 53 -3.945 18.291 1.250 1.00 0.00 N ATOM 838 CA CYS A 53 -3.680 18.987 2.503 1.00 0.00 C ATOM 839 C CYS A 53 -2.211 18.857 2.898 1.00 0.00 C ATOM 840 O CYS A 53 -1.795 19.345 3.948 1.00 0.00 O ATOM 841 CB CYS A 53 -4.569 18.431 3.618 1.00 0.00 C ATOM 842 SG CYS A 53 -4.268 16.677 4.005 1.00 0.00 S ATOM 0 H CYS A 53 -3.961 17.274 1.328 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.908 20.043 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.414 19.023 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.613 18.555 3.331 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.368 16.003 3.847 1.00 0.00 H new ATOM 847 N GLU A 54 -1.432 18.196 2.047 1.00 0.00 N ATOM 848 CA GLU A 54 -0.010 18.002 2.308 1.00 0.00 C ATOM 849 C GLU A 54 0.203 17.147 3.554 1.00 0.00 C ATOM 850 O GLU A 54 1.000 17.492 4.426 1.00 0.00 O ATOM 851 CB GLU A 54 0.689 19.352 2.476 1.00 0.00 C ATOM 852 CG GLU A 54 0.930 20.080 1.164 1.00 0.00 C ATOM 853 CD GLU A 54 1.736 21.352 1.343 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.913 21.258 1.749 1.00 0.00 O ATOM 855 OE2 GLU A 54 1.188 22.443 1.077 1.00 0.00 O ATOM 0 H GLU A 54 -1.761 17.787 1.173 1.00 0.00 H new ATOM 0 HA GLU A 54 0.422 17.481 1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.087 19.985 3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.645 19.197 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.453 19.417 0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.029 20.323 0.706 1.00 0.00 H new ATOM 862 N GLU A 55 -0.517 16.032 3.630 1.00 0.00 N ATOM 863 CA GLU A 55 -0.407 15.129 4.770 1.00 0.00 C ATOM 864 C GLU A 55 -0.153 13.697 4.308 1.00 0.00 C ATOM 865 O GLU A 55 -0.225 13.397 3.117 1.00 0.00 O ATOM 866 CB GLU A 55 -1.681 15.185 5.617 1.00 0.00 C ATOM 867 CG GLU A 55 -1.796 16.443 6.461 1.00 0.00 C ATOM 868 CD GLU A 55 -1.082 16.319 7.793 1.00 0.00 C ATOM 869 OE1 GLU A 55 -1.681 15.762 8.737 1.00 0.00 O ATOM 870 OE2 GLU A 55 0.074 16.779 7.892 1.00 0.00 O ATOM 0 H GLU A 55 -1.182 15.733 2.917 1.00 0.00 H new ATOM 0 HA GLU A 55 0.439 15.452 5.376 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.548 15.118 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.710 14.314 6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.382 17.286 5.908 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.849 16.663 6.637 1.00 0.00 H new ATOM 877 N GLU A 56 0.146 12.819 5.260 1.00 0.00 N ATOM 878 CA GLU A 56 0.412 11.419 4.950 1.00 0.00 C ATOM 879 C GLU A 56 -0.615 10.509 5.616 1.00 0.00 C ATOM 880 O GLU A 56 -0.786 10.535 6.834 1.00 0.00 O ATOM 881 CB GLU A 56 1.822 11.033 5.403 1.00 0.00 C ATOM 882 CG GLU A 56 2.044 9.532 5.490 1.00 0.00 C ATOM 883 CD GLU A 56 3.220 9.167 6.374 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.226 9.908 6.358 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.136 8.140 7.080 1.00 0.00 O ATOM 0 H GLU A 56 0.210 13.052 6.251 1.00 0.00 H new ATOM 0 HA GLU A 56 0.337 11.292 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.547 11.459 4.709 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.015 11.478 6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.142 9.057 5.877 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.210 9.134 4.489 1.00 0.00 H new ATOM 892 N GLY A 57 -1.297 9.704 4.807 1.00 0.00 N ATOM 893 CA GLY A 57 -2.300 8.797 5.336 1.00 0.00 C ATOM 894 C GLY A 57 -1.736 7.424 5.643 1.00 0.00 C ATOM 895 O GLY A 57 -0.538 7.186 5.482 1.00 0.00 O ATOM 0 H GLY A 57 -1.173 9.663 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.727 9.222 6.244 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.113 8.700 4.617 1.00 0.00 H new ATOM 899 N THR A 58 -2.600 6.517 6.087 1.00 0.00 N ATOM 900 CA THR A 58 -2.181 5.161 6.420 1.00 0.00 C ATOM 901 C THR A 58 -3.369 4.206 6.431 1.00 0.00 C ATOM 902 O THR A 58 -4.447 4.547 6.918 1.00 0.00 O ATOM 903 CB THR A 58 -1.483 5.110 7.792 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.250 5.836 8.759 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.080 5.693 7.708 1.00 0.00 C ATOM 0 H THR A 58 -3.595 6.697 6.224 1.00 0.00 H new ATOM 0 HA THR A 58 -1.475 4.850 5.650 1.00 0.00 H new ATOM 0 HB THR A 58 -1.408 4.067 8.098 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.800 5.797 9.629 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.393 5.646 8.689 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.510 5.120 6.993 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.136 6.732 7.382 1.00 0.00 H new ATOM 913 N ILE A 59 -3.164 3.008 5.892 1.00 0.00 N ATOM 914 CA ILE A 59 -4.218 2.003 5.842 1.00 0.00 C ATOM 915 C ILE A 59 -5.442 2.527 5.099 1.00 0.00 C ATOM 916 O ILE A 59 -6.560 2.062 5.319 1.00 0.00 O ATOM 917 CB ILE A 59 -4.640 1.559 7.255 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.407 1.232 8.100 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.569 0.357 7.177 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.562 0.116 7.529 1.00 0.00 C ATOM 0 H ILE A 59 -2.278 2.711 5.484 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.811 1.145 5.307 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.177 2.379 7.732 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.794 2.128 8.196 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.728 0.956 9.105 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.859 0.055 8.184 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.460 0.622 6.607 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.055 -0.468 6.684 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.706 -0.061 8.180 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.159 -0.793 7.459 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.211 0.397 6.536 1.00 0.00 H new ATOM 932 N TRP A 60 -5.222 3.496 4.217 1.00 0.00 N ATOM 933 CA TRP A 60 -6.308 4.082 3.440 1.00 0.00 C ATOM 934 C TRP A 60 -5.784 5.170 2.508 1.00 0.00 C ATOM 935 O TRP A 60 -4.997 6.024 2.917 1.00 0.00 O ATOM 936 CB TRP A 60 -7.375 4.661 4.371 1.00 0.00 C ATOM 937 CG TRP A 60 -8.342 3.633 4.876 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.759 3.464 6.165 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.012 2.633 4.101 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.647 2.418 6.239 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.820 1.892 4.986 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.010 2.292 2.746 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.615 0.832 4.558 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.799 1.239 2.322 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.593 0.520 3.226 1.00 0.00 C ATOM 0 H TRP A 60 -4.302 3.892 4.022 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.755 3.294 2.834 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.886 5.138 5.220 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.926 5.439 3.842 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.438 4.064 7.003 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.103 2.087 7.089 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.403 2.842 2.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.227 0.276 5.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.804 0.966 1.277 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.200 -0.297 2.864 1.00 0.00 H new ATOM 956 N SER A 61 -6.227 5.135 1.256 1.00 0.00 N ATOM 957 CA SER A 61 -5.800 6.116 0.266 1.00 0.00 C ATOM 958 C SER A 61 -6.601 5.970 -1.025 1.00 0.00 C ATOM 959 O SER A 61 -6.548 4.934 -1.688 1.00 0.00 O ATOM 960 CB SER A 61 -4.307 5.960 -0.027 1.00 0.00 C ATOM 961 OG SER A 61 -3.649 5.280 1.028 1.00 0.00 O ATOM 0 H SER A 61 -6.882 4.437 0.903 1.00 0.00 H new ATOM 0 HA SER A 61 -5.981 7.110 0.675 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.171 5.411 -0.959 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.856 6.942 -0.168 1.00 0.00 H new ATOM 0 HG SER A 61 -3.651 5.842 1.831 1.00 0.00 H new ATOM 967 N TYR A 62 -7.342 7.015 -1.375 1.00 0.00 N ATOM 968 CA TYR A 62 -8.157 7.004 -2.584 1.00 0.00 C ATOM 969 C TYR A 62 -7.289 7.175 -3.827 1.00 0.00 C ATOM 970 O TYR A 62 -6.883 8.287 -4.167 1.00 0.00 O ATOM 971 CB TYR A 62 -9.209 8.113 -2.526 1.00 0.00 C ATOM 972 CG TYR A 62 -10.458 7.724 -1.768 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.375 6.833 -2.312 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.720 8.246 -0.508 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.518 6.475 -1.623 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.859 7.892 0.189 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.755 7.007 -0.373 1.00 0.00 C ATOM 978 OH TYR A 62 -13.892 6.652 0.317 1.00 0.00 O ATOM 0 H TYR A 62 -7.395 7.881 -0.839 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.660 6.039 -2.644 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.770 8.994 -2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.484 8.395 -3.542 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.191 6.413 -3.290 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -10.021 8.941 -0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.222 5.783 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.047 8.306 1.169 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.174 5.754 0.044 1.00 0.00 H new ATOM 988 N HIS A 63 -7.008 6.065 -4.502 1.00 0.00 N ATOM 989 CA HIS A 63 -6.189 6.091 -5.709 1.00 0.00 C ATOM 990 C HIS A 63 -7.053 5.927 -6.956 1.00 0.00 C ATOM 991 O HIS A 63 -8.113 5.300 -6.912 1.00 0.00 O ATOM 992 CB HIS A 63 -5.133 4.987 -5.658 1.00 0.00 C ATOM 993 CG HIS A 63 -4.715 4.494 -7.009 1.00 0.00 C ATOM 994 ND1 HIS A 63 -5.231 3.521 -7.795 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.643 5.015 -7.702 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -4.470 3.473 -8.937 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -3.519 4.385 -8.856 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.335 5.137 -4.234 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.690 7.059 -5.759 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.256 5.359 -5.129 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.523 4.149 -5.079 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -6.036 2.933 -7.579 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -3.004 5.814 -7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -4.624 2.799 -9.766 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.595 6.494 -8.067 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.326 6.413 -9.325 1.00 0.00 C ATOM 1007 C CYS A 64 -6.556 5.583 -10.348 1.00 0.00 C ATOM 1008 O CYS A 64 -5.394 5.864 -10.643 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.585 7.814 -9.881 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.102 7.838 -11.628 1.00 0.00 S ATOM 0 H CYS A 64 -5.720 7.015 -8.121 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.281 5.925 -9.130 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.355 8.295 -9.279 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.678 8.409 -9.774 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.299 9.066 -12.005 1.00 0.00 H new ATOM 1015 N ASP A 65 -7.211 4.560 -10.886 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.590 3.689 -11.877 1.00 0.00 C ATOM 1017 C ASP A 65 -6.634 4.325 -13.263 1.00 0.00 C ATOM 1018 O ASP A 65 -6.736 3.629 -14.272 1.00 0.00 O ATOM 1019 CB ASP A 65 -7.290 2.330 -11.904 1.00 0.00 C ATOM 1020 CG ASP A 65 -6.513 1.293 -12.691 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -5.544 0.731 -12.138 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.873 1.044 -13.860 1.00 0.00 O ATOM 0 H ASP A 65 -8.173 4.313 -10.652 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.547 3.546 -11.595 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.430 1.977 -10.882 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.282 2.444 -12.340 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.557 5.652 -13.302 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.590 6.381 -14.565 1.00 0.00 C ATOM 1029 C GLU A 66 -5.513 7.462 -14.597 1.00 0.00 C ATOM 1030 O GLU A 66 -4.891 7.704 -15.631 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.968 7.012 -14.779 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.273 7.327 -16.234 1.00 0.00 C ATOM 1033 CD GLU A 66 -8.495 6.080 -17.067 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -9.333 5.243 -16.670 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -7.831 5.940 -18.115 1.00 0.00 O ATOM 0 H GLU A 66 -6.471 6.243 -12.475 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.394 5.673 -15.370 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.732 6.336 -14.394 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.032 7.931 -14.196 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.161 7.957 -16.287 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.449 7.901 -16.658 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.300 8.110 -13.457 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.300 9.166 -13.353 1.00 0.00 C ATOM 1044 C CYS A 67 -3.368 8.918 -12.170 1.00 0.00 C ATOM 1045 O CYS A 67 -2.377 9.626 -11.988 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.980 10.528 -13.203 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.584 10.657 -14.058 1.00 0.00 S ATOM 0 H CYS A 67 -5.807 7.922 -12.592 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.707 9.162 -14.268 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.128 10.733 -12.143 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.313 11.300 -13.587 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.320 11.550 -13.466 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.693 7.909 -11.369 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.885 7.566 -10.205 1.00 0.00 C ATOM 1054 C ASP A 68 -2.905 8.695 -9.178 1.00 0.00 C ATOM 1055 O ASP A 68 -1.863 9.093 -8.658 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.446 7.268 -10.626 1.00 0.00 C ATOM 1057 CG ASP A 68 -1.313 5.932 -11.329 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.852 5.793 -12.446 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.671 5.023 -10.760 1.00 0.00 O ATOM 0 H ASP A 68 -4.511 7.314 -11.505 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.313 6.674 -9.747 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.093 8.060 -11.287 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.804 7.277 -9.745 1.00 0.00 H new ATOM 1064 N PHE A 69 -4.098 9.206 -8.892 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.253 10.291 -7.929 1.00 0.00 C ATOM 1066 C PHE A 69 -4.597 9.745 -6.546 1.00 0.00 C ATOM 1067 O PHE A 69 -5.591 9.039 -6.375 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.342 11.260 -8.393 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.335 12.568 -7.653 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.158 13.280 -7.490 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.505 13.085 -7.122 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.148 14.483 -6.809 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.502 14.287 -6.440 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.322 14.988 -6.285 1.00 0.00 C ATOM 0 H PHE A 69 -4.971 8.887 -9.313 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.305 10.825 -7.864 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.215 11.454 -9.458 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.316 10.786 -8.269 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.238 12.891 -7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.431 12.542 -7.242 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.223 15.027 -6.687 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.421 14.678 -6.029 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.317 15.929 -5.755 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.768 10.078 -5.563 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.983 9.622 -4.194 1.00 0.00 C ATOM 1086 C ASP A 70 -4.555 10.743 -3.332 1.00 0.00 C ATOM 1087 O ASP A 70 -4.311 11.923 -3.587 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.673 9.115 -3.591 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.920 8.194 -4.531 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.576 7.391 -5.226 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.675 8.277 -4.571 1.00 0.00 O ATOM 0 H ASP A 70 -2.941 10.662 -5.688 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.703 8.804 -4.218 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -2.041 9.966 -3.337 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.885 8.586 -2.662 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.318 10.367 -2.312 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.926 11.341 -1.412 1.00 0.00 C ATOM 1098 C LEU A 71 -6.238 10.711 -0.058 1.00 0.00 C ATOM 1099 O LEU A 71 -6.008 9.519 0.152 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.206 11.906 -2.030 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.020 13.043 -3.035 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.365 13.496 -3.583 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.284 14.209 -2.392 1.00 0.00 C ATOM 0 H LEU A 71 -5.531 9.395 -2.087 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.214 12.152 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.736 11.093 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.849 12.261 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.418 12.673 -3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.213 14.306 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.855 12.660 -4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -8.992 13.847 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.161 15.009 -3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.859 14.578 -1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.304 13.876 -2.049 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.763 11.518 0.858 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.109 11.039 2.192 1.00 0.00 C ATOM 1117 C HIS A 72 -8.581 10.646 2.263 1.00 0.00 C ATOM 1118 O HIS A 72 -9.416 11.200 1.549 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.804 12.112 3.237 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.404 12.052 3.767 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.487 13.066 3.585 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.767 11.093 4.478 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.345 12.732 4.160 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.489 11.539 4.709 1.00 0.00 N ATOM 0 H HIS A 72 -6.958 12.507 0.701 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.505 10.156 2.402 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.975 13.095 2.797 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.503 12.008 4.067 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.663 13.937 3.085 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.186 10.152 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.447 13.332 4.178 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.891 9.686 3.129 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.262 9.220 3.294 1.00 0.00 C ATOM 1134 C ALA A 73 -11.201 10.379 3.614 1.00 0.00 C ATOM 1135 O ALA A 73 -12.321 10.442 3.107 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.333 8.164 4.386 1.00 0.00 C ATOM 0 H ALA A 73 -8.211 9.216 3.727 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.584 8.775 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.363 7.825 4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.700 7.318 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.987 8.590 5.328 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.737 11.293 4.459 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.534 12.451 4.847 1.00 0.00 C ATOM 1144 C LYS A 74 -11.487 13.530 3.770 1.00 0.00 C ATOM 1145 O LYS A 74 -12.484 14.203 3.507 1.00 0.00 O ATOM 1146 CB LYS A 74 -11.032 13.019 6.176 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.573 13.439 6.145 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.292 14.555 7.138 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.117 14.014 8.549 1.00 0.00 C ATOM 1150 NZ LYS A 74 -9.108 15.103 9.564 1.00 0.00 N ATOM 0 H LYS A 74 -9.813 11.254 4.889 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.568 12.126 4.965 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.643 13.879 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.170 12.271 6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.941 12.580 6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.310 13.770 5.140 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -8.392 15.092 6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -10.112 15.273 7.122 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.924 13.316 8.773 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -8.184 13.453 8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -8.987 14.693 10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -8.323 15.756 9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -10.008 15.622 9.524 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.324 13.689 3.149 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.146 14.685 2.100 1.00 0.00 C ATOM 1166 C CYS A 75 -11.046 14.383 0.905 1.00 0.00 C ATOM 1167 O CYS A 75 -11.639 15.286 0.317 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.684 14.731 1.652 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.572 15.563 2.830 1.00 0.00 S ATOM 0 H CYS A 75 -9.489 13.140 3.354 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.425 15.657 2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.331 13.712 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.625 15.242 0.691 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.468 15.890 2.227 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.142 13.105 0.552 1.00 0.00 N ATOM 1175 CA ALA A 76 -11.970 12.683 -0.571 1.00 0.00 C ATOM 1176 C ALA A 76 -13.453 12.811 -0.238 1.00 0.00 C ATOM 1177 O ALA A 76 -14.238 13.317 -1.040 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.637 11.251 -0.963 1.00 0.00 C ATOM 0 H ALA A 76 -10.657 12.344 1.028 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.756 13.339 -1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.263 10.949 -1.803 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.588 11.187 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.822 10.590 -0.116 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.830 12.349 0.949 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.219 12.412 1.389 1.00 0.00 C ATOM 1186 C LEU A 77 -15.739 13.846 1.348 1.00 0.00 C ATOM 1187 O LEU A 77 -16.731 14.138 0.682 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.353 11.848 2.804 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.531 10.333 2.910 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.093 9.838 4.279 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.978 9.947 2.639 1.00 0.00 C ATOM 0 H LEU A 77 -13.193 11.927 1.624 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.818 11.809 0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.466 12.130 3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.205 12.328 3.286 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.901 9.859 2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.227 8.758 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.042 10.082 4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.695 10.319 5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.087 8.865 2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.627 10.432 3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.258 10.267 1.635 1.00 0.00 H new