USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 605 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 40 GLN : amide:sc= -0.855 K(o=-0.91,f=-10!) USER MOD Set 1.2: A 48 HIS : no HD1:sc= -0.0551 K(o=-0.91,f=-6.6!) USER MOD Set 2.1: A 45 MET CE :methyl 175:sc= -5.24! (180deg=-4.83!) USER MOD Set 2.2: A 50 HIS : no HE2:sc= -15! C(o=-20!,f=-20!) USER MOD Set 3.1: A 31 SER OG : rot 21:sc= 0.855 USER MOD Set 3.2: A 65 ASN : amide:sc= -0.324 K(o=0.53,f=-0.4) USER MOD Single : A 19 TYR OH : rot 150:sc= -0.0018 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.465 F(o=-1.1,f=-0.47) USER MOD Single : A 25 SER OG : rot 20:sc= 1.46 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 65:sc= 0.593 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0763 USER MOD Single : A 33 THR OG1 : rot -53:sc= -0.174 USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0789 USER MOD Single : A 41 SER OG : rot 140:sc= -1.54 USER MOD Single : A 43 SER OG : rot 2:sc= 0.932 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0279 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 155:sc= -5.35! USER MOD Single : A 59 ASN :FLIP amide:sc= -0.0912 F(o=-2,f=-0.091) USER MOD Single : A 63 THR OG1 : rot 180:sc= -1.28 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -2.32 K(o=-2.3,f=-4.8!) USER MOD Single : A 79 TYR OH : rot 118:sc= 0.0764 USER MOD Single : A 80 THR OG1 : rot -5:sc= -3.25 USER MOD Single : A 81 MET CE :methyl -171:sc= -2.21 (180deg=-2.25) USER MOD Single : A 84 SER OG : rot 91:sc= 0.486 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.0492 USER MOD Single : A 91 ASN : amide:sc= -4.7! C(o=-4.7!,f=-4.8!) USER MOD Single : A 93 THR OG1 : rot -117:sc= -3.1! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.557 -15.340 1.283 1.00 0.00 N ATOM 236 CA ASP A 17 -7.381 -15.694 0.496 1.00 0.00 C ATOM 237 C ASP A 17 -6.194 -15.991 1.405 1.00 0.00 C ATOM 238 O ASP A 17 -6.056 -15.394 2.470 1.00 0.00 O ATOM 239 CB ASP A 17 -7.026 -14.564 -0.469 1.00 0.00 C ATOM 240 CG ASP A 17 -6.515 -15.079 -1.800 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.293 -15.306 -1.920 1.00 0.00 O ATOM 242 OD2 ASP A 17 -7.338 -15.256 -2.724 1.00 0.00 O ATOM 0 HA ASP A 17 -7.614 -16.591 -0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.906 -13.943 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.268 -13.926 -0.014 1.00 0.00 H new ATOM 247 N CYS A 18 -5.335 -16.911 0.974 1.00 0.00 N ATOM 248 CA CYS A 18 -4.164 -17.283 1.753 1.00 0.00 C ATOM 249 C CYS A 18 -2.901 -16.649 1.175 1.00 0.00 C ATOM 250 O CYS A 18 -2.832 -16.353 -0.018 1.00 0.00 O ATOM 251 CB CYS A 18 -4.026 -18.811 1.823 1.00 0.00 C ATOM 252 SG CYS A 18 -3.213 -19.581 0.383 1.00 0.00 S ATOM 0 H CYS A 18 -5.430 -17.411 0.090 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.295 -16.905 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.462 -19.069 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.019 -19.245 1.935 1.00 0.00 H new ATOM 257 N TYR A 19 -1.911 -16.437 2.035 1.00 0.00 N ATOM 258 CA TYR A 19 -0.655 -15.829 1.623 1.00 0.00 C ATOM 259 C TYR A 19 0.445 -16.885 1.540 1.00 0.00 C ATOM 260 O TYR A 19 0.191 -18.071 1.744 1.00 0.00 O ATOM 261 CB TYR A 19 -0.252 -14.721 2.603 1.00 0.00 C ATOM 262 CG TYR A 19 0.278 -15.225 3.930 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.610 -15.593 4.076 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.555 -15.330 5.035 1.00 0.00 C ATOM 265 CE1 TYR A 19 2.095 -16.050 5.285 1.00 0.00 C ATOM 266 CE2 TYR A 19 -0.077 -15.786 6.249 1.00 0.00 C ATOM 267 CZ TYR A 19 1.249 -16.145 6.369 1.00 0.00 C ATOM 268 OH TYR A 19 1.728 -16.601 7.575 1.00 0.00 O ATOM 0 H TYR A 19 -1.956 -16.679 3.025 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.791 -15.389 0.635 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.509 -14.097 2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.117 -14.084 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.277 -15.520 3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.594 -15.051 4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.133 -16.332 5.381 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.739 -15.861 7.099 1.00 0.00 H new ATOM 0 HH TYR A 19 1.222 -16.188 8.305 1.00 0.00 H new ATOM 278 N ARG A 20 1.664 -16.450 1.242 1.00 0.00 N ATOM 279 CA ARG A 20 2.790 -17.370 1.139 1.00 0.00 C ATOM 280 C ARG A 20 4.067 -16.739 1.684 1.00 0.00 C ATOM 281 O ARG A 20 4.259 -15.526 1.598 1.00 0.00 O ATOM 282 CB ARG A 20 2.994 -17.792 -0.314 1.00 0.00 C ATOM 283 CG ARG A 20 1.915 -18.729 -0.829 1.00 0.00 C ATOM 284 CD ARG A 20 2.480 -19.753 -1.798 1.00 0.00 C ATOM 285 NE ARG A 20 2.821 -19.157 -3.088 1.00 0.00 N ATOM 286 CZ ARG A 20 3.009 -19.860 -4.203 1.00 0.00 C ATOM 287 NH1 ARG A 20 2.891 -21.182 -4.191 1.00 0.00 N ATOM 288 NH2 ARG A 20 3.315 -19.239 -5.333 1.00 0.00 N ATOM 0 H ARG A 20 1.897 -15.472 1.068 1.00 0.00 H new ATOM 0 HA ARG A 20 2.562 -18.251 1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.021 -16.902 -0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.964 -18.280 -0.410 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.446 -19.242 0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.135 -18.150 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.369 -20.211 -1.364 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.752 -20.550 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 20 2.921 -18.143 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.655 -21.665 -3.324 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.036 -21.715 -5.049 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.406 -18.223 -5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.459 -19.777 -6.188 1.00 0.00 H new ATOM 302 N GLY A 21 4.939 -17.573 2.249 1.00 0.00 N ATOM 303 CA GLY A 21 6.188 -17.079 2.804 1.00 0.00 C ATOM 304 C GLY A 21 5.976 -15.925 3.763 1.00 0.00 C ATOM 305 O GLY A 21 5.402 -16.100 4.837 1.00 0.00 O ATOM 0 H GLY A 21 4.802 -18.580 2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.698 -17.890 3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.842 -16.759 1.993 1.00 0.00 H new ATOM 309 N ASP A 22 6.429 -14.741 3.371 1.00 0.00 N ATOM 310 CA ASP A 22 6.274 -13.554 4.200 1.00 0.00 C ATOM 311 C ASP A 22 5.125 -12.694 3.692 1.00 0.00 C ATOM 312 O ASP A 22 5.326 -11.793 2.879 1.00 0.00 O ATOM 313 CB ASP A 22 7.563 -12.729 4.223 1.00 0.00 C ATOM 314 CG ASP A 22 8.191 -12.591 2.849 1.00 0.00 C ATOM 315 OD1 ASP A 22 8.746 -13.592 2.347 1.00 0.00 O ATOM 316 OD2 ASP A 22 8.124 -11.484 2.275 1.00 0.00 O ATOM 0 H ASP A 22 6.906 -14.578 2.485 1.00 0.00 H new ATOM 0 HA ASP A 22 6.052 -13.884 5.215 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.348 -11.737 4.622 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.278 -13.197 4.900 1.00 0.00 H new ATOM 321 N GLY A 23 3.918 -12.981 4.175 1.00 0.00 N ATOM 322 CA GLY A 23 2.748 -12.225 3.762 1.00 0.00 C ATOM 323 C GLY A 23 3.008 -10.732 3.693 1.00 0.00 C ATOM 324 O GLY A 23 2.394 -10.023 2.896 1.00 0.00 O ATOM 0 H GLY A 23 3.730 -13.725 4.846 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.420 -12.578 2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.933 -12.415 4.460 1.00 0.00 H new ATOM 328 N GLN A 24 3.927 -10.255 4.527 1.00 0.00 N ATOM 329 CA GLN A 24 4.276 -8.840 4.553 1.00 0.00 C ATOM 330 C GLN A 24 4.676 -8.356 3.160 1.00 0.00 C ATOM 331 O GLN A 24 3.890 -7.704 2.473 1.00 0.00 O ATOM 332 CB GLN A 24 5.415 -8.591 5.547 1.00 0.00 C ATOM 333 CG GLN A 24 5.132 -9.122 6.943 1.00 0.00 C ATOM 334 CD GLN A 24 5.889 -10.402 7.244 1.00 0.00 C ATOM 335 OE1 GLN A 24 5.178 -11.524 7.238 1.00 0.00 O flip ATOM 336 NE2 GLN A 24 7.096 -10.381 7.480 1.00 0.00 N flip ATOM 0 H GLN A 24 4.443 -10.829 5.194 1.00 0.00 H new ATOM 0 HA GLN A 24 3.399 -8.277 4.874 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.325 -9.056 5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.606 -7.520 5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.401 -8.363 7.678 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.062 -9.303 7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.602 -9.495 7.474 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.591 -11.249 7.682 1.00 0.00 H new ATOM 345 N SER A 25 5.900 -8.689 2.749 1.00 0.00 N ATOM 346 CA SER A 25 6.412 -8.303 1.434 1.00 0.00 C ATOM 347 C SER A 25 6.014 -6.873 1.073 1.00 0.00 C ATOM 348 O SER A 25 4.961 -6.645 0.479 1.00 0.00 O ATOM 349 CB SER A 25 5.900 -9.268 0.365 1.00 0.00 C ATOM 350 OG SER A 25 4.498 -9.154 0.202 1.00 0.00 O ATOM 0 H SER A 25 6.558 -9.228 3.311 1.00 0.00 H new ATOM 0 HA SER A 25 7.500 -8.350 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.397 -9.062 -0.583 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.155 -10.291 0.643 1.00 0.00 H new ATOM 0 HG SER A 25 4.196 -8.294 0.561 1.00 0.00 H new ATOM 356 N TYR A 26 6.862 -5.916 1.433 1.00 0.00 N ATOM 357 CA TYR A 26 6.595 -4.512 1.141 1.00 0.00 C ATOM 358 C TYR A 26 6.734 -4.229 -0.355 1.00 0.00 C ATOM 359 O TYR A 26 7.582 -3.442 -0.775 1.00 0.00 O ATOM 360 CB TYR A 26 7.536 -3.605 1.944 1.00 0.00 C ATOM 361 CG TYR A 26 9.009 -3.862 1.694 1.00 0.00 C ATOM 362 CD1 TYR A 26 9.683 -4.872 2.369 1.00 0.00 C ATOM 363 CD2 TYR A 26 9.725 -3.089 0.788 1.00 0.00 C ATOM 364 CE1 TYR A 26 11.027 -5.106 2.147 1.00 0.00 C ATOM 365 CE2 TYR A 26 11.069 -3.317 0.561 1.00 0.00 C ATOM 366 CZ TYR A 26 11.716 -4.326 1.242 1.00 0.00 C ATOM 367 OH TYR A 26 13.053 -4.555 1.019 1.00 0.00 O ATOM 0 H TYR A 26 7.738 -6.086 1.926 1.00 0.00 H new ATOM 0 HA TYR A 26 5.568 -4.297 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.314 -2.565 1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.331 -3.737 3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.148 -5.485 3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.223 -2.297 0.252 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.535 -5.896 2.680 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.610 -2.707 -0.147 1.00 0.00 H new ATOM 0 HH TYR A 26 13.387 -3.919 0.352 1.00 0.00 H new ATOM 377 N ARG A 27 5.891 -4.877 -1.155 1.00 0.00 N ATOM 378 CA ARG A 27 5.917 -4.698 -2.604 1.00 0.00 C ATOM 379 C ARG A 27 4.843 -5.546 -3.277 1.00 0.00 C ATOM 380 O ARG A 27 5.061 -6.102 -4.353 1.00 0.00 O ATOM 381 CB ARG A 27 7.295 -5.065 -3.160 1.00 0.00 C ATOM 382 CG ARG A 27 7.790 -6.429 -2.707 1.00 0.00 C ATOM 383 CD ARG A 27 8.546 -7.144 -3.816 1.00 0.00 C ATOM 384 NE ARG A 27 7.704 -8.110 -4.517 1.00 0.00 N ATOM 385 CZ ARG A 27 8.037 -8.685 -5.670 1.00 0.00 C ATOM 386 NH1 ARG A 27 9.192 -8.393 -6.255 1.00 0.00 N ATOM 387 NH2 ARG A 27 7.214 -9.554 -6.240 1.00 0.00 N ATOM 0 H ARG A 27 5.181 -5.531 -0.824 1.00 0.00 H new ATOM 0 HA ARG A 27 5.713 -3.649 -2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.255 -5.045 -4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.015 -4.306 -2.854 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.439 -6.312 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.943 -7.038 -2.391 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.926 -6.411 -4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.411 -7.656 -3.394 1.00 0.00 H new ATOM 0 HE ARG A 27 6.808 -8.359 -4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.829 -7.725 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.443 -8.836 -7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.325 -9.782 -5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.470 -9.994 -7.124 1.00 0.00 H new ATOM 401 N GLY A 28 3.681 -5.641 -2.636 1.00 0.00 N ATOM 402 CA GLY A 28 2.591 -6.424 -3.190 1.00 0.00 C ATOM 403 C GLY A 28 1.825 -5.675 -4.260 1.00 0.00 C ATOM 404 O GLY A 28 1.962 -4.459 -4.395 1.00 0.00 O ATOM 0 H GLY A 28 3.475 -5.190 -1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.989 -7.347 -3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.908 -6.707 -2.389 1.00 0.00 H new ATOM 408 N THR A 29 1.017 -6.401 -5.028 1.00 0.00 N ATOM 409 CA THR A 29 0.228 -5.794 -6.093 1.00 0.00 C ATOM 410 C THR A 29 -1.208 -6.308 -6.076 1.00 0.00 C ATOM 411 O THR A 29 -1.742 -6.723 -7.106 1.00 0.00 O ATOM 412 CB THR A 29 0.871 -6.075 -7.453 1.00 0.00 C ATOM 413 OG1 THR A 29 0.718 -7.436 -7.807 1.00 0.00 O ATOM 414 CG2 THR A 29 2.349 -5.751 -7.496 1.00 0.00 C ATOM 0 H THR A 29 0.892 -7.409 -4.932 1.00 0.00 H new ATOM 0 HA THR A 29 0.205 -4.717 -5.924 1.00 0.00 H new ATOM 0 HB THR A 29 0.354 -5.423 -8.157 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.233 -7.635 -7.938 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.742 -5.974 -8.488 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.496 -4.694 -7.276 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.875 -6.352 -6.754 1.00 0.00 H new ATOM 422 N LEU A 30 -1.831 -6.277 -4.903 1.00 0.00 N ATOM 423 CA LEU A 30 -3.209 -6.735 -4.757 1.00 0.00 C ATOM 424 C LEU A 30 -4.185 -5.586 -4.984 1.00 0.00 C ATOM 425 O LEU A 30 -5.192 -5.738 -5.674 1.00 0.00 O ATOM 426 CB LEU A 30 -3.438 -7.348 -3.368 1.00 0.00 C ATOM 427 CG LEU A 30 -2.172 -7.712 -2.587 1.00 0.00 C ATOM 428 CD1 LEU A 30 -2.532 -8.357 -1.257 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.285 -8.637 -3.409 1.00 0.00 C ATOM 0 H LEU A 30 -1.405 -5.940 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.387 -7.503 -5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.021 -6.645 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.043 -8.247 -3.483 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.617 -6.796 -2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.620 -8.609 -0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.125 -7.661 -0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.109 -9.264 -1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.390 -8.885 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.831 -9.551 -3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.998 -8.138 -4.335 1.00 0.00 H new ATOM 441 N SER A 31 -3.880 -4.436 -4.391 1.00 0.00 N ATOM 442 CA SER A 31 -4.728 -3.256 -4.520 1.00 0.00 C ATOM 443 C SER A 31 -6.139 -3.536 -4.008 1.00 0.00 C ATOM 444 O SER A 31 -7.087 -2.830 -4.354 1.00 0.00 O ATOM 445 CB SER A 31 -4.785 -2.797 -5.978 1.00 0.00 C ATOM 446 OG SER A 31 -4.818 -1.383 -6.069 1.00 0.00 O ATOM 0 H SER A 31 -3.050 -4.296 -3.815 1.00 0.00 H new ATOM 0 HA SER A 31 -4.292 -2.462 -3.913 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.917 -3.179 -6.516 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.669 -3.216 -6.460 1.00 0.00 H new ATOM 0 HG SER A 31 -4.473 -0.994 -5.239 1.00 0.00 H new ATOM 452 N THR A 32 -6.268 -4.564 -3.175 1.00 0.00 N ATOM 453 CA THR A 32 -7.558 -4.933 -2.605 1.00 0.00 C ATOM 454 C THR A 32 -7.484 -4.899 -1.082 1.00 0.00 C ATOM 455 O THR A 32 -6.665 -4.175 -0.520 1.00 0.00 O ATOM 456 CB THR A 32 -7.978 -6.319 -3.096 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.408 -6.596 -4.363 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.479 -6.475 -3.221 1.00 0.00 C ATOM 0 H THR A 32 -5.493 -5.157 -2.880 1.00 0.00 H new ATOM 0 HA THR A 32 -8.309 -4.214 -2.932 1.00 0.00 H new ATOM 0 HB THR A 32 -7.617 -7.018 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.687 -7.488 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.712 -7.480 -3.574 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.944 -6.315 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.863 -5.743 -3.931 1.00 0.00 H new ATOM 466 N THR A 33 -8.331 -5.675 -0.410 1.00 0.00 N ATOM 467 CA THR A 33 -8.332 -5.710 1.045 1.00 0.00 C ATOM 468 C THR A 33 -8.900 -7.024 1.569 1.00 0.00 C ATOM 469 O THR A 33 -8.156 -7.957 1.869 1.00 0.00 O ATOM 470 CB THR A 33 -9.143 -4.544 1.614 1.00 0.00 C ATOM 471 OG1 THR A 33 -10.452 -4.535 1.075 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.527 -3.191 1.350 1.00 0.00 C ATOM 0 H THR A 33 -9.021 -6.284 -0.850 1.00 0.00 H new ATOM 0 HA THR A 33 -7.296 -5.623 1.371 1.00 0.00 H new ATOM 0 HB THR A 33 -9.159 -4.707 2.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.403 -4.546 0.096 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.157 -2.414 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.536 -3.148 1.802 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.443 -3.033 0.275 1.00 0.00 H new ATOM 480 N ILE A 34 -10.221 -7.084 1.697 1.00 0.00 N ATOM 481 CA ILE A 34 -10.876 -8.274 2.207 1.00 0.00 C ATOM 482 C ILE A 34 -12.202 -8.533 1.494 1.00 0.00 C ATOM 483 O ILE A 34 -12.526 -9.675 1.168 1.00 0.00 O ATOM 484 CB ILE A 34 -11.098 -8.157 3.735 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.901 -9.516 4.400 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.475 -7.590 4.062 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.485 -9.753 4.872 1.00 0.00 C ATOM 0 H ILE A 34 -10.854 -6.322 1.454 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.221 -9.123 2.010 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.359 -7.460 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.578 -9.598 5.250 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.178 -10.301 3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.593 -7.523 5.143 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.573 -6.597 3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.245 -8.244 3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.416 -10.737 5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.805 -9.703 4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.212 -8.990 5.600 1.00 0.00 H new ATOM 499 N THR A 35 -12.969 -7.472 1.263 1.00 0.00 N ATOM 500 CA THR A 35 -14.258 -7.600 0.595 1.00 0.00 C ATOM 501 C THR A 35 -14.290 -6.819 -0.713 1.00 0.00 C ATOM 502 O THR A 35 -15.323 -6.263 -1.088 1.00 0.00 O ATOM 503 CB THR A 35 -15.383 -7.124 1.516 1.00 0.00 C ATOM 504 OG1 THR A 35 -15.197 -7.617 2.831 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.757 -7.554 1.054 1.00 0.00 C ATOM 0 H THR A 35 -12.721 -6.519 1.527 1.00 0.00 H new ATOM 0 HA THR A 35 -14.406 -8.654 0.361 1.00 0.00 H new ATOM 0 HB THR A 35 -15.334 -6.035 1.492 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.925 -7.300 3.405 1.00 0.00 H new ATOM 0 HG21 THR A 35 -17.508 -7.183 1.752 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.951 -7.147 0.062 1.00 0.00 H new ATOM 0 HG23 THR A 35 -16.804 -8.642 1.015 1.00 0.00 H new ATOM 513 N GLY A 36 -13.162 -6.790 -1.410 1.00 0.00 N ATOM 514 CA GLY A 36 -13.096 -6.084 -2.677 1.00 0.00 C ATOM 515 C GLY A 36 -12.528 -4.685 -2.549 1.00 0.00 C ATOM 516 O GLY A 36 -11.980 -4.143 -3.509 1.00 0.00 O ATOM 0 H GLY A 36 -12.293 -7.241 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.483 -6.656 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.096 -6.026 -3.106 1.00 0.00 H new ATOM 520 N ARG A 37 -12.656 -4.094 -1.366 1.00 0.00 N ATOM 521 CA ARG A 37 -12.146 -2.745 -1.134 1.00 0.00 C ATOM 522 C ARG A 37 -10.649 -2.687 -1.417 1.00 0.00 C ATOM 523 O ARG A 37 -9.925 -3.652 -1.171 1.00 0.00 O ATOM 524 CB ARG A 37 -12.417 -2.292 0.305 1.00 0.00 C ATOM 525 CG ARG A 37 -13.751 -2.759 0.869 1.00 0.00 C ATOM 526 CD ARG A 37 -14.904 -2.424 -0.062 1.00 0.00 C ATOM 527 NE ARG A 37 -16.132 -3.112 0.325 1.00 0.00 N ATOM 528 CZ ARG A 37 -17.283 -3.003 -0.334 1.00 0.00 C ATOM 529 NH1 ARG A 37 -17.367 -2.234 -1.414 1.00 0.00 N ATOM 530 NH2 ARG A 37 -18.353 -3.664 0.086 1.00 0.00 N ATOM 0 H ARG A 37 -13.105 -4.523 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.667 -2.071 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.616 -2.660 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.381 -1.203 0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.719 -3.836 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.919 -2.292 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.074 -1.347 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.639 -2.700 -1.083 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.106 -3.712 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.547 -1.724 -1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.252 -2.154 -1.916 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.294 -4.256 0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.235 -3.580 -0.419 1.00 0.00 H new ATOM 544 N THR A 38 -10.189 -1.556 -1.935 1.00 0.00 N ATOM 545 CA THR A 38 -8.775 -1.389 -2.245 1.00 0.00 C ATOM 546 C THR A 38 -7.988 -1.009 -1.009 1.00 0.00 C ATOM 547 O THR A 38 -8.539 -0.868 0.075 1.00 0.00 O ATOM 548 CB THR A 38 -8.569 -0.314 -3.309 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.667 0.990 -2.743 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.559 -0.396 -4.450 1.00 0.00 C ATOM 0 H THR A 38 -10.770 -0.745 -2.148 1.00 0.00 H new ATOM 0 HA THR A 38 -8.416 -2.346 -2.623 1.00 0.00 H new ATOM 0 HB THR A 38 -7.570 -0.496 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.530 1.662 -3.443 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.353 0.398 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.467 -1.364 -4.943 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.571 -0.281 -4.062 1.00 0.00 H new ATOM 558 N CYS A 39 -6.692 -0.837 -1.192 1.00 0.00 N ATOM 559 CA CYS A 39 -5.807 -0.459 -0.102 1.00 0.00 C ATOM 560 C CYS A 39 -5.764 1.062 0.074 1.00 0.00 C ATOM 561 O CYS A 39 -5.268 1.560 1.086 1.00 0.00 O ATOM 562 CB CYS A 39 -4.404 -1.022 -0.361 1.00 0.00 C ATOM 563 SG CYS A 39 -3.019 0.132 -0.059 1.00 0.00 S ATOM 0 H CYS A 39 -6.225 -0.954 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.193 -0.881 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.264 -1.901 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.353 -1.359 -1.396 1.00 0.00 H new ATOM 568 N GLN A 40 -6.272 1.799 -0.913 1.00 0.00 N ATOM 569 CA GLN A 40 -6.266 3.257 -0.850 1.00 0.00 C ATOM 570 C GLN A 40 -4.840 3.776 -0.916 1.00 0.00 C ATOM 571 O GLN A 40 -4.077 3.650 0.042 1.00 0.00 O ATOM 572 CB GLN A 40 -6.942 3.748 0.434 1.00 0.00 C ATOM 573 CG GLN A 40 -8.046 4.763 0.191 1.00 0.00 C ATOM 574 CD GLN A 40 -7.558 5.985 -0.563 1.00 0.00 C ATOM 575 OE1 GLN A 40 -6.798 5.874 -1.524 1.00 0.00 O ATOM 576 NE2 GLN A 40 -7.994 7.161 -0.129 1.00 0.00 N ATOM 0 H GLN A 40 -6.690 1.412 -1.759 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.826 3.639 -1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.358 2.892 0.966 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.188 4.192 1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.851 4.291 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.466 5.074 1.148 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.624 7.207 0.672 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.699 8.018 -0.597 1.00 0.00 H new ATOM 585 N SER A 41 -4.482 4.354 -2.058 1.00 0.00 N ATOM 586 CA SER A 41 -3.141 4.888 -2.256 1.00 0.00 C ATOM 587 C SER A 41 -2.693 5.692 -1.041 1.00 0.00 C ATOM 588 O SER A 41 -3.517 6.217 -0.293 1.00 0.00 O ATOM 589 CB SER A 41 -3.092 5.762 -3.513 1.00 0.00 C ATOM 590 OG SER A 41 -3.397 7.114 -3.211 1.00 0.00 O ATOM 0 H SER A 41 -5.103 4.464 -2.860 1.00 0.00 H new ATOM 0 HA SER A 41 -2.458 4.048 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.101 5.702 -3.962 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.800 5.383 -4.250 1.00 0.00 H new ATOM 0 HG SER A 41 -2.807 7.705 -3.724 1.00 0.00 H new ATOM 596 N TRP A 42 -1.385 5.791 -0.857 1.00 0.00 N ATOM 597 CA TRP A 42 -0.832 6.537 0.262 1.00 0.00 C ATOM 598 C TRP A 42 -0.589 7.991 -0.130 1.00 0.00 C ATOM 599 O TRP A 42 0.201 8.691 0.502 1.00 0.00 O ATOM 600 CB TRP A 42 0.467 5.899 0.743 1.00 0.00 C ATOM 601 CG TRP A 42 0.397 4.402 0.838 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.314 3.523 -0.201 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.402 3.612 2.033 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.268 2.234 0.271 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.320 2.261 1.640 1.00 0.00 C ATOM 606 CE3 TRP A 42 0.466 3.913 3.396 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.302 1.217 2.560 1.00 0.00 C ATOM 608 CZ3 TRP A 42 0.447 2.874 4.309 1.00 0.00 C ATOM 609 CH2 TRP A 42 0.367 1.541 3.888 1.00 0.00 C ATOM 0 H TRP A 42 -0.688 5.365 -1.468 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.555 6.512 1.077 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.272 6.175 0.062 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.723 6.306 1.721 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.288 3.800 -1.244 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.205 1.394 -0.304 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.529 4.938 3.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.239 0.188 2.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.495 3.095 5.365 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.356 0.753 4.626 1.00 0.00 H new ATOM 620 N SER A 43 -1.279 8.437 -1.175 1.00 0.00 N ATOM 621 CA SER A 43 -1.149 9.807 -1.652 1.00 0.00 C ATOM 622 C SER A 43 -2.495 10.357 -2.129 1.00 0.00 C ATOM 623 O SER A 43 -2.561 11.465 -2.661 1.00 0.00 O ATOM 624 CB SER A 43 -0.127 9.878 -2.788 1.00 0.00 C ATOM 625 OG SER A 43 -0.219 11.110 -3.482 1.00 0.00 O ATOM 0 H SER A 43 -1.935 7.867 -1.708 1.00 0.00 H new ATOM 0 HA SER A 43 -0.804 10.420 -0.819 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.878 9.759 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.292 9.053 -3.482 1.00 0.00 H new ATOM 0 HG SER A 43 -0.907 11.670 -3.065 1.00 0.00 H new ATOM 631 N SER A 44 -3.568 9.585 -1.940 1.00 0.00 N ATOM 632 CA SER A 44 -4.899 10.021 -2.360 1.00 0.00 C ATOM 633 C SER A 44 -5.836 10.143 -1.163 1.00 0.00 C ATOM 634 O SER A 44 -6.560 9.206 -0.831 1.00 0.00 O ATOM 635 CB SER A 44 -5.481 9.043 -3.381 1.00 0.00 C ATOM 636 OG SER A 44 -6.548 9.633 -4.103 1.00 0.00 O ATOM 0 H SER A 44 -3.541 8.664 -1.503 1.00 0.00 H new ATOM 0 HA SER A 44 -4.802 11.003 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.700 8.728 -4.073 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.835 8.147 -2.870 1.00 0.00 H new ATOM 0 HG SER A 44 -6.901 8.988 -4.750 1.00 0.00 H new ATOM 642 N MET A 45 -5.817 11.306 -0.516 1.00 0.00 N ATOM 643 CA MET A 45 -6.663 11.548 0.649 1.00 0.00 C ATOM 644 C MET A 45 -7.834 12.459 0.297 1.00 0.00 C ATOM 645 O MET A 45 -7.942 13.576 0.801 1.00 0.00 O ATOM 646 CB MET A 45 -5.849 12.162 1.794 1.00 0.00 C ATOM 647 CG MET A 45 -4.801 13.166 1.341 1.00 0.00 C ATOM 648 SD MET A 45 -3.826 13.816 2.711 1.00 0.00 S ATOM 649 CE MET A 45 -2.756 12.421 3.054 1.00 0.00 C ATOM 0 H MET A 45 -5.226 12.094 -0.779 1.00 0.00 H new ATOM 0 HA MET A 45 -7.059 10.586 0.975 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.531 12.653 2.488 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.356 11.361 2.345 1.00 0.00 H new ATOM 0 HG2 MET A 45 -4.136 12.691 0.620 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.293 13.991 0.826 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.032 12.698 3.820 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.355 11.581 3.407 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.230 12.134 2.144 1.00 0.00 H new ATOM 659 N THR A 46 -8.711 11.970 -0.573 1.00 0.00 N ATOM 660 CA THR A 46 -9.879 12.737 -0.992 1.00 0.00 C ATOM 661 C THR A 46 -11.068 12.464 -0.070 1.00 0.00 C ATOM 662 O THR A 46 -11.606 13.386 0.542 1.00 0.00 O ATOM 663 CB THR A 46 -10.247 12.411 -2.443 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.262 11.583 -3.040 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.395 13.642 -3.311 1.00 0.00 C ATOM 0 H THR A 46 -8.636 11.047 -1.001 1.00 0.00 H new ATOM 0 HA THR A 46 -9.628 13.796 -0.926 1.00 0.00 H new ATOM 0 HB THR A 46 -11.209 11.902 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.518 11.386 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.656 13.342 -4.326 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.182 14.279 -2.907 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.454 14.192 -3.326 1.00 0.00 H new ATOM 673 N PRO A 47 -11.494 11.192 0.046 1.00 0.00 N ATOM 674 CA PRO A 47 -12.619 10.817 0.902 1.00 0.00 C ATOM 675 C PRO A 47 -12.202 10.644 2.359 1.00 0.00 C ATOM 676 O PRO A 47 -12.932 11.023 3.275 1.00 0.00 O ATOM 677 CB PRO A 47 -13.057 9.482 0.310 1.00 0.00 C ATOM 678 CG PRO A 47 -11.800 8.874 -0.208 1.00 0.00 C ATOM 679 CD PRO A 47 -10.917 10.020 -0.641 1.00 0.00 C ATOM 0 HA PRO A 47 -13.401 11.576 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.524 8.848 1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.788 9.622 -0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.311 8.277 0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -12.008 8.207 -1.044 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.879 9.857 -0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.928 10.146 -1.724 1.00 0.00 H new ATOM 687 N HIS A 48 -11.021 10.070 2.563 1.00 0.00 N ATOM 688 CA HIS A 48 -10.498 9.843 3.906 1.00 0.00 C ATOM 689 C HIS A 48 -8.973 9.893 3.908 1.00 0.00 C ATOM 690 O HIS A 48 -8.319 9.230 3.104 1.00 0.00 O ATOM 691 CB HIS A 48 -10.978 8.493 4.449 1.00 0.00 C ATOM 692 CG HIS A 48 -11.111 7.432 3.400 1.00 0.00 C ATOM 693 ND1 HIS A 48 -12.330 6.957 2.962 1.00 0.00 N ATOM 694 CD2 HIS A 48 -10.172 6.754 2.700 1.00 0.00 C ATOM 695 CE1 HIS A 48 -12.133 6.033 2.038 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.834 5.892 1.860 1.00 0.00 N ATOM 0 H HIS A 48 -10.406 9.753 1.813 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.873 10.636 4.553 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.280 8.150 5.213 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.943 8.631 4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.102 6.869 2.786 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -12.905 5.486 1.517 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.392 5.247 1.205 1.00 0.00 H new ATOM 705 N TRP A 49 -8.414 10.688 4.815 1.00 0.00 N ATOM 706 CA TRP A 49 -6.965 10.829 4.920 1.00 0.00 C ATOM 707 C TRP A 49 -6.299 9.480 5.174 1.00 0.00 C ATOM 708 O TRP A 49 -6.277 8.991 6.303 1.00 0.00 O ATOM 709 CB TRP A 49 -6.609 11.806 6.043 1.00 0.00 C ATOM 710 CG TRP A 49 -6.469 13.223 5.574 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.459 14.028 5.088 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.270 14.004 5.548 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.950 15.259 4.761 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.607 15.270 5.035 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.943 13.756 5.909 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.670 16.283 4.873 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -3.010 14.765 5.750 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.379 16.015 5.235 1.00 0.00 C ATOM 0 H TRP A 49 -8.942 11.244 5.488 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.595 11.221 3.973 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.379 11.760 6.813 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.675 11.490 6.507 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.493 13.737 4.977 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.484 16.039 4.377 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.651 12.794 6.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.951 17.247 4.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.981 14.587 6.027 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.628 16.783 5.122 1.00 0.00 H new ATOM 729 N HIS A 50 -5.758 8.884 4.116 1.00 0.00 N ATOM 730 CA HIS A 50 -5.089 7.587 4.223 1.00 0.00 C ATOM 731 C HIS A 50 -4.071 7.589 5.364 1.00 0.00 C ATOM 732 O HIS A 50 -4.357 7.099 6.456 1.00 0.00 O ATOM 733 CB HIS A 50 -4.404 7.200 2.902 1.00 0.00 C ATOM 734 CG HIS A 50 -3.874 8.359 2.111 1.00 0.00 C ATOM 735 ND1 HIS A 50 -2.536 8.686 2.054 1.00 0.00 N ATOM 736 CD2 HIS A 50 -4.510 9.268 1.335 1.00 0.00 C ATOM 737 CE1 HIS A 50 -2.375 9.745 1.282 1.00 0.00 C ATOM 738 NE2 HIS A 50 -3.556 10.117 0.833 1.00 0.00 N ATOM 0 H HIS A 50 -5.768 9.276 3.174 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.855 6.842 4.441 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.581 6.519 3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.116 6.652 2.286 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.787 8.187 2.534 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -5.572 9.316 1.146 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.434 10.225 1.057 1.00 0.00 H new ATOM 747 N ARG A 51 -2.892 8.151 5.111 1.00 0.00 N ATOM 748 CA ARG A 51 -1.848 8.218 6.125 1.00 0.00 C ATOM 749 C ARG A 51 -0.613 8.933 5.597 1.00 0.00 C ATOM 750 O ARG A 51 0.026 8.475 4.650 1.00 0.00 O ATOM 751 CB ARG A 51 -1.476 6.813 6.615 1.00 0.00 C ATOM 752 CG ARG A 51 -0.621 6.019 5.634 1.00 0.00 C ATOM 753 CD ARG A 51 0.864 6.224 5.896 1.00 0.00 C ATOM 754 NE ARG A 51 1.550 4.968 6.194 1.00 0.00 N ATOM 755 CZ ARG A 51 1.619 4.425 7.408 1.00 0.00 C ATOM 756 NH1 ARG A 51 1.042 5.021 8.446 1.00 0.00 N ATOM 757 NH2 ARG A 51 2.265 3.281 7.586 1.00 0.00 N ATOM 0 H ARG A 51 -2.638 8.565 4.214 1.00 0.00 H new ATOM 0 HA ARG A 51 -2.240 8.790 6.966 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.940 6.899 7.560 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -2.391 6.256 6.817 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.863 4.959 5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.857 6.324 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.324 6.690 5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.992 6.913 6.731 1.00 0.00 H new ATOM 0 HE ARG A 51 2.004 4.477 5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.542 5.900 8.316 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.099 4.599 9.373 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.709 2.817 6.793 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.318 2.865 8.516 1.00 0.00 H new ATOM 771 N ARG A 52 -0.283 10.064 6.222 1.00 0.00 N ATOM 772 CA ARG A 52 0.877 10.854 5.823 1.00 0.00 C ATOM 773 C ARG A 52 0.952 10.953 4.301 1.00 0.00 C ATOM 774 O ARG A 52 -0.042 10.701 3.625 1.00 0.00 O ATOM 775 CB ARG A 52 2.149 10.232 6.391 1.00 0.00 C ATOM 776 CG ARG A 52 2.018 9.791 7.840 1.00 0.00 C ATOM 777 CD ARG A 52 2.068 10.975 8.790 1.00 0.00 C ATOM 778 NE ARG A 52 3.426 11.242 9.263 1.00 0.00 N ATOM 779 CZ ARG A 52 3.797 12.379 9.846 1.00 0.00 C ATOM 780 NH1 ARG A 52 2.919 13.358 10.029 1.00 0.00 N ATOM 781 NH2 ARG A 52 5.051 12.540 10.247 1.00 0.00 N ATOM 0 H ARG A 52 -0.805 10.452 7.008 1.00 0.00 H new ATOM 0 HA ARG A 52 0.777 11.863 6.223 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.426 9.371 5.782 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.962 10.953 6.312 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.079 9.255 7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.820 9.094 8.083 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.679 11.860 8.287 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.418 10.782 9.644 1.00 0.00 H new ATOM 0 HE ARG A 52 4.130 10.514 9.139 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.953 13.241 9.722 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.210 14.227 10.477 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.731 11.792 10.108 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.336 13.412 10.694 1.00 0.00 H new ATOM 795 N ILE A 53 2.114 11.318 3.760 1.00 0.00 N ATOM 796 CA ILE A 53 2.254 11.441 2.308 1.00 0.00 C ATOM 797 C ILE A 53 3.702 11.492 1.850 1.00 0.00 C ATOM 798 O ILE A 53 4.610 11.721 2.642 1.00 0.00 O ATOM 799 CB ILE A 53 1.554 12.710 1.790 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.895 13.900 2.686 1.00 0.00 C ATOM 801 CG2 ILE A 53 0.052 12.494 1.712 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.515 15.239 2.086 1.00 0.00 C ATOM 0 H ILE A 53 2.958 11.530 4.292 1.00 0.00 H new ATOM 0 HA ILE A 53 1.788 10.545 1.898 1.00 0.00 H new ATOM 0 HB ILE A 53 1.913 12.927 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.386 13.782 3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.965 13.894 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.427 13.401 1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.162 11.669 1.033 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.333 12.257 2.704 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.786 16.037 2.777 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.045 15.379 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.440 15.265 1.906 1.00 0.00 H new ATOM 814 N PRO A 54 3.926 11.285 0.538 1.00 0.00 N ATOM 815 CA PRO A 54 5.265 11.318 -0.064 1.00 0.00 C ATOM 816 C PRO A 54 5.949 12.670 0.123 1.00 0.00 C ATOM 817 O PRO A 54 6.232 13.379 -0.843 1.00 0.00 O ATOM 818 CB PRO A 54 4.995 11.049 -1.548 1.00 0.00 C ATOM 819 CG PRO A 54 3.563 11.390 -1.746 1.00 0.00 C ATOM 820 CD PRO A 54 2.887 11.004 -0.470 1.00 0.00 C ATOM 0 HA PRO A 54 5.939 10.594 0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.637 11.659 -2.183 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.192 10.008 -1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.436 12.453 -1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.143 10.848 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.984 11.589 -0.296 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.593 9.955 -0.468 1.00 0.00 H new ATOM 828 N LEU A 55 6.212 13.011 1.377 1.00 0.00 N ATOM 829 CA LEU A 55 6.866 14.265 1.724 1.00 0.00 C ATOM 830 C LEU A 55 7.690 14.087 3.000 1.00 0.00 C ATOM 831 O LEU A 55 8.809 14.588 3.104 1.00 0.00 O ATOM 832 CB LEU A 55 5.823 15.378 1.891 1.00 0.00 C ATOM 833 CG LEU A 55 5.364 15.642 3.325 1.00 0.00 C ATOM 834 CD1 LEU A 55 6.392 16.492 4.056 1.00 0.00 C ATOM 835 CD2 LEU A 55 3.999 16.314 3.337 1.00 0.00 C ATOM 0 H LEU A 55 5.979 12.428 2.181 1.00 0.00 H new ATOM 0 HA LEU A 55 7.541 14.553 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.235 16.302 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.950 15.126 1.289 1.00 0.00 H new ATOM 0 HG LEU A 55 5.273 14.688 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.055 16.674 5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 55 7.348 15.968 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 55 6.511 17.444 3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.691 16.493 4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.056 17.264 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.271 15.667 2.848 1.00 0.00 H new ATOM 847 N TYR A 56 7.126 13.359 3.963 1.00 0.00 N ATOM 848 CA TYR A 56 7.802 13.100 5.227 1.00 0.00 C ATOM 849 C TYR A 56 8.819 11.976 5.058 1.00 0.00 C ATOM 850 O TYR A 56 9.950 12.070 5.533 1.00 0.00 O ATOM 851 CB TYR A 56 6.783 12.723 6.312 1.00 0.00 C ATOM 852 CG TYR A 56 6.185 11.348 6.119 1.00 0.00 C ATOM 853 CD1 TYR A 56 5.164 11.140 5.204 1.00 0.00 C ATOM 854 CD2 TYR A 56 6.658 10.254 6.834 1.00 0.00 C ATOM 855 CE1 TYR A 56 4.628 9.883 5.005 1.00 0.00 C ATOM 856 CE2 TYR A 56 6.124 8.995 6.646 1.00 0.00 C ATOM 857 CZ TYR A 56 5.110 8.813 5.730 1.00 0.00 C ATOM 858 OH TYR A 56 4.578 7.558 5.535 1.00 0.00 O ATOM 0 H TYR A 56 6.200 12.938 3.888 1.00 0.00 H new ATOM 0 HA TYR A 56 8.322 14.008 5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.268 12.767 7.287 1.00 0.00 H new ATOM 0 HB3 TYR A 56 5.982 13.462 6.321 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.781 11.976 4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 56 7.456 10.391 7.548 1.00 0.00 H new ATOM 0 HE1 TYR A 56 3.836 9.738 4.286 1.00 0.00 H new ATOM 0 HE2 TYR A 56 6.499 8.156 7.214 1.00 0.00 H new ATOM 0 HH TYR A 56 5.029 6.916 6.123 1.00 0.00 H new ATOM 868 N TYR A 57 8.409 10.913 4.367 1.00 0.00 N ATOM 869 CA TYR A 57 9.292 9.776 4.129 1.00 0.00 C ATOM 870 C TYR A 57 10.005 9.922 2.787 1.00 0.00 C ATOM 871 O TYR A 57 9.519 10.614 1.893 1.00 0.00 O ATOM 872 CB TYR A 57 8.520 8.448 4.201 1.00 0.00 C ATOM 873 CG TYR A 57 7.626 8.158 3.012 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.499 8.927 2.754 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.902 7.098 2.157 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.676 8.654 1.680 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.082 6.817 1.080 1.00 0.00 C ATOM 878 CZ TYR A 57 5.972 7.598 0.846 1.00 0.00 C ATOM 879 OH TYR A 57 5.155 7.325 -0.227 1.00 0.00 O ATOM 0 H TYR A 57 7.476 10.817 3.965 1.00 0.00 H new ATOM 0 HA TYR A 57 10.045 9.763 4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 57 9.237 7.634 4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.909 8.450 5.103 1.00 0.00 H new ATOM 0 HD1 TYR A 57 6.262 9.755 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.772 6.483 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.805 9.265 1.494 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.311 5.989 0.425 1.00 0.00 H new ATOM 0 HH TYR A 57 5.667 6.854 -0.917 1.00 0.00 H new ATOM 889 N PRO A 58 11.179 9.286 2.632 1.00 0.00 N ATOM 890 CA PRO A 58 11.968 9.365 1.393 1.00 0.00 C ATOM 891 C PRO A 58 11.339 8.613 0.221 1.00 0.00 C ATOM 892 O PRO A 58 12.043 7.946 -0.539 1.00 0.00 O ATOM 893 CB PRO A 58 13.301 8.724 1.782 1.00 0.00 C ATOM 894 CG PRO A 58 12.965 7.800 2.900 1.00 0.00 C ATOM 895 CD PRO A 58 11.842 8.455 3.655 1.00 0.00 C ATOM 0 HA PRO A 58 12.049 10.394 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.741 8.186 0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 58 14.026 9.476 2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 58 12.663 6.823 2.522 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.828 7.639 3.546 1.00 0.00 H new ATOM 0 HD2 PRO A 58 11.159 7.718 4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 58 12.213 9.058 4.483 1.00 0.00 H new ATOM 903 N ASN A 59 10.020 8.739 0.070 1.00 0.00 N ATOM 904 CA ASN A 59 9.289 8.087 -1.018 1.00 0.00 C ATOM 905 C ASN A 59 9.898 6.732 -1.385 1.00 0.00 C ATOM 906 O ASN A 59 10.483 6.571 -2.456 1.00 0.00 O ATOM 907 CB ASN A 59 9.252 9.004 -2.245 1.00 0.00 C ATOM 908 CG ASN A 59 9.019 10.461 -1.875 1.00 0.00 C ATOM 909 OD1 ASN A 59 8.209 10.693 -0.843 1.00 0.00 O flip ATOM 910 ND2 ASN A 59 9.560 11.366 -2.510 1.00 0.00 N flip ATOM 0 H ASN A 59 9.431 9.292 0.693 1.00 0.00 H new ATOM 0 HA ASN A 59 8.272 7.903 -0.672 1.00 0.00 H new ATOM 0 HB2 ASN A 59 10.193 8.916 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 59 8.462 8.673 -2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.173 11.143 -3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.395 12.339 -2.252 1.00 0.00 H new ATOM 917 N ALA A 60 9.758 5.761 -0.484 1.00 0.00 N ATOM 918 CA ALA A 60 10.292 4.420 -0.704 1.00 0.00 C ATOM 919 C ALA A 60 9.886 3.875 -2.069 1.00 0.00 C ATOM 920 O ALA A 60 10.608 3.077 -2.668 1.00 0.00 O ATOM 921 CB ALA A 60 9.827 3.480 0.400 1.00 0.00 C ATOM 0 H ALA A 60 9.277 5.880 0.408 1.00 0.00 H new ATOM 0 HA ALA A 60 11.380 4.485 -0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 60 10.232 2.484 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.177 3.849 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.738 3.433 0.404 1.00 0.00 H new ATOM 927 N GLY A 61 8.730 4.311 -2.556 1.00 0.00 N ATOM 928 CA GLY A 61 8.251 3.856 -3.849 1.00 0.00 C ATOM 929 C GLY A 61 6.979 3.040 -3.741 1.00 0.00 C ATOM 930 O GLY A 61 6.887 1.946 -4.299 1.00 0.00 O ATOM 0 H GLY A 61 8.116 4.971 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.072 4.719 -4.491 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.024 3.256 -4.329 1.00 0.00 H new ATOM 934 N LEU A 62 5.994 3.571 -3.025 1.00 0.00 N ATOM 935 CA LEU A 62 4.719 2.883 -2.851 1.00 0.00 C ATOM 936 C LEU A 62 4.084 2.575 -4.203 1.00 0.00 C ATOM 937 O LEU A 62 4.128 3.393 -5.121 1.00 0.00 O ATOM 938 CB LEU A 62 3.770 3.732 -2.003 1.00 0.00 C ATOM 939 CG LEU A 62 4.096 3.758 -0.506 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.686 5.086 0.117 1.00 0.00 C ATOM 941 CD2 LEU A 62 3.415 2.600 0.209 1.00 0.00 C ATOM 0 H LEU A 62 6.053 4.475 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 62 4.905 1.941 -2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.783 4.754 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.755 3.357 -2.133 1.00 0.00 H new ATOM 0 HG LEU A 62 5.175 3.649 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.928 5.079 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.223 5.899 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.613 5.232 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.658 2.635 1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.335 2.678 0.081 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.763 1.657 -0.212 1.00 0.00 H new ATOM 953 N THR A 63 3.500 1.385 -4.321 1.00 0.00 N ATOM 954 CA THR A 63 2.867 0.968 -5.567 1.00 0.00 C ATOM 955 C THR A 63 1.474 1.582 -5.708 1.00 0.00 C ATOM 956 O THR A 63 0.474 0.872 -5.809 1.00 0.00 O ATOM 957 CB THR A 63 2.784 -0.560 -5.636 1.00 0.00 C ATOM 958 OG1 THR A 63 3.047 -1.136 -4.367 1.00 0.00 O ATOM 959 CG2 THR A 63 3.758 -1.165 -6.623 1.00 0.00 C ATOM 0 H THR A 63 3.453 0.695 -3.571 1.00 0.00 H new ATOM 0 HA THR A 63 3.480 1.326 -6.394 1.00 0.00 H new ATOM 0 HB THR A 63 1.769 -0.780 -5.966 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.987 -2.112 -4.432 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.649 -2.250 -6.624 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.552 -0.779 -7.621 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.776 -0.903 -6.336 1.00 0.00 H new ATOM 967 N ARG A 64 1.422 2.910 -5.717 1.00 0.00 N ATOM 968 CA ARG A 64 0.159 3.627 -5.849 1.00 0.00 C ATOM 969 C ARG A 64 -0.797 3.266 -4.713 1.00 0.00 C ATOM 970 O ARG A 64 -0.802 3.925 -3.673 1.00 0.00 O ATOM 971 CB ARG A 64 -0.486 3.325 -7.206 1.00 0.00 C ATOM 972 CG ARG A 64 0.208 4.009 -8.373 1.00 0.00 C ATOM 973 CD ARG A 64 0.179 3.142 -9.622 1.00 0.00 C ATOM 974 NE ARG A 64 0.136 3.942 -10.843 1.00 0.00 N ATOM 975 CZ ARG A 64 0.157 3.426 -12.069 1.00 0.00 C ATOM 976 NH1 ARG A 64 0.222 2.112 -12.243 1.00 0.00 N ATOM 977 NH2 ARG A 64 0.115 4.225 -13.126 1.00 0.00 N ATOM 0 H ARG A 64 2.241 3.512 -5.634 1.00 0.00 H new ATOM 0 HA ARG A 64 0.367 4.695 -5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.480 2.248 -7.371 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.530 3.637 -7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.278 4.963 -8.579 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.241 4.229 -8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.061 2.502 -9.639 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.691 2.486 -9.588 1.00 0.00 H new ATOM 0 HE ARG A 64 0.087 4.957 -10.750 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.256 1.492 -11.434 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.238 1.723 -13.186 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.067 5.236 -12.999 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.131 3.829 -14.066 1.00 0.00 H new ATOM 991 N ASN A 65 -1.602 2.223 -4.911 1.00 0.00 N ATOM 992 CA ASN A 65 -2.556 1.791 -3.895 1.00 0.00 C ATOM 993 C ASN A 65 -2.662 0.270 -3.855 1.00 0.00 C ATOM 994 O ASN A 65 -3.759 -0.283 -3.767 1.00 0.00 O ATOM 995 CB ASN A 65 -3.931 2.402 -4.166 1.00 0.00 C ATOM 996 CG ASN A 65 -4.514 1.951 -5.493 1.00 0.00 C ATOM 997 OD1 ASN A 65 -3.963 2.239 -6.555 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.634 1.241 -5.437 1.00 0.00 N ATOM 0 H ASN A 65 -1.611 1.664 -5.764 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.196 2.136 -2.926 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.613 2.127 -3.361 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.850 3.489 -4.158 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -6.072 0.911 -6.297 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.057 1.025 -4.534 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.520 -0.402 -3.922 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.489 -1.858 -3.892 1.00 0.00 C ATOM 1007 C TYR A 66 -1.380 -2.372 -2.462 1.00 0.00 C ATOM 1008 O TYR A 66 -0.320 -2.281 -1.842 1.00 0.00 O ATOM 1009 CB TYR A 66 -0.316 -2.380 -4.726 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.532 -2.302 -6.228 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.756 -1.912 -6.766 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.496 -2.623 -7.106 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.945 -1.847 -8.133 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.312 -2.561 -8.474 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.907 -2.171 -8.982 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.094 -2.109 -10.344 1.00 0.00 O ATOM 0 H TYR A 66 -0.603 0.038 -3.997 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.422 -2.225 -4.319 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.578 -1.812 -4.469 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -0.124 -3.417 -4.452 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -2.570 -1.656 -6.104 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.455 -2.926 -6.713 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.901 -1.544 -8.535 1.00 0.00 H new ATOM 0 HE2 TYR A 66 1.121 -2.817 -9.142 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.266 -2.367 -10.800 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.488 -2.904 -1.938 1.00 0.00 N ATOM 1027 CA CYS A 67 -2.527 -3.431 -0.571 1.00 0.00 C ATOM 1028 C CYS A 67 -1.224 -4.123 -0.186 1.00 0.00 C ATOM 1029 O CYS A 67 -0.908 -5.209 -0.671 1.00 0.00 O ATOM 1030 CB CYS A 67 -3.698 -4.399 -0.398 1.00 0.00 C ATOM 1031 SG CYS A 67 -4.490 -4.316 1.242 1.00 0.00 S ATOM 0 H CYS A 67 -3.372 -2.981 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.662 -2.578 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.446 -4.189 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.344 -5.416 -0.569 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.480 -3.472 0.697 1.00 0.00 N ATOM 1037 CA ARG A 68 0.794 -3.993 1.177 1.00 0.00 C ATOM 1038 C ARG A 68 1.194 -3.303 2.478 1.00 0.00 C ATOM 1039 O ARG A 68 0.386 -2.607 3.094 1.00 0.00 O ATOM 1040 CB ARG A 68 1.882 -3.795 0.117 1.00 0.00 C ATOM 1041 CG ARG A 68 2.278 -2.340 -0.087 1.00 0.00 C ATOM 1042 CD ARG A 68 2.390 -1.989 -1.562 1.00 0.00 C ATOM 1043 NE ARG A 68 3.781 -1.926 -2.006 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.665 -1.040 -1.552 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.309 -0.140 -0.645 1.00 0.00 N ATOM 1046 NH2 ARG A 68 5.910 -1.053 -2.010 1.00 0.00 N ATOM 0 H ARG A 68 -0.740 -2.572 1.100 1.00 0.00 H new ATOM 0 HA ARG A 68 0.682 -5.060 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.765 -4.366 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.532 -4.204 -0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 68 1.540 -1.692 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 68 3.232 -2.150 0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.854 -2.732 -2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 68 1.908 -1.029 -1.744 1.00 0.00 H new ATOM 0 HE ARG A 68 4.093 -2.600 -2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.353 -0.124 -0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 68 4.992 0.536 -0.302 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.189 -1.741 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.588 -0.375 -1.663 1.00 0.00 H new ATOM 1060 N ASN A 69 2.443 -3.491 2.890 1.00 0.00 N ATOM 1061 CA ASN A 69 2.938 -2.874 4.117 1.00 0.00 C ATOM 1062 C ASN A 69 4.419 -2.521 3.991 1.00 0.00 C ATOM 1063 O ASN A 69 5.203 -3.289 3.434 1.00 0.00 O ATOM 1064 CB ASN A 69 2.714 -3.804 5.313 1.00 0.00 C ATOM 1065 CG ASN A 69 3.441 -5.130 5.173 1.00 0.00 C ATOM 1066 OD1 ASN A 69 4.085 -5.395 4.158 1.00 0.00 O ATOM 1067 ND2 ASN A 69 3.336 -5.971 6.198 1.00 0.00 N ATOM 0 H ASN A 69 3.129 -4.062 2.396 1.00 0.00 H new ATOM 0 HA ASN A 69 2.379 -1.952 4.281 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.049 -3.306 6.223 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.646 -3.991 5.427 1.00 0.00 H new ATOM 0 HD21 ASN A 69 3.800 -6.879 6.163 1.00 0.00 H new ATOM 0 HD22 ASN A 69 2.791 -5.708 7.019 1.00 0.00 H new ATOM 1074 N PRO A 70 4.827 -1.351 4.518 1.00 0.00 N ATOM 1075 CA PRO A 70 6.220 -0.905 4.467 1.00 0.00 C ATOM 1076 C PRO A 70 7.084 -1.652 5.474 1.00 0.00 C ATOM 1077 O PRO A 70 8.247 -1.961 5.209 1.00 0.00 O ATOM 1078 CB PRO A 70 6.128 0.575 4.834 1.00 0.00 C ATOM 1079 CG PRO A 70 4.924 0.670 5.708 1.00 0.00 C ATOM 1080 CD PRO A 70 3.960 -0.377 5.212 1.00 0.00 C ATOM 0 HA PRO A 70 6.681 -1.085 3.496 1.00 0.00 H new ATOM 0 HB2 PRO A 70 7.024 0.911 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 70 6.024 1.198 3.946 1.00 0.00 H new ATOM 0 HG2 PRO A 70 5.186 0.495 6.751 1.00 0.00 H new ATOM 0 HG3 PRO A 70 4.481 1.664 5.653 1.00 0.00 H new ATOM 0 HD2 PRO A 70 3.415 -0.841 6.034 1.00 0.00 H new ATOM 0 HD3 PRO A 70 3.217 0.050 4.538 1.00 0.00 H new ATOM 1088 N ASP A 71 6.498 -1.949 6.629 1.00 0.00 N ATOM 1089 CA ASP A 71 7.197 -2.670 7.682 1.00 0.00 C ATOM 1090 C ASP A 71 6.912 -4.168 7.574 1.00 0.00 C ATOM 1091 O ASP A 71 6.638 -4.674 6.485 1.00 0.00 O ATOM 1092 CB ASP A 71 6.775 -2.136 9.054 1.00 0.00 C ATOM 1093 CG ASP A 71 7.949 -1.982 10.001 1.00 0.00 C ATOM 1094 OD1 ASP A 71 9.065 -1.691 9.521 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.754 -2.154 11.222 1.00 0.00 O ATOM 0 H ASP A 71 5.536 -1.699 6.858 1.00 0.00 H new ATOM 0 HA ASP A 71 8.270 -2.515 7.566 1.00 0.00 H new ATOM 0 HB2 ASP A 71 6.283 -1.171 8.930 1.00 0.00 H new ATOM 0 HB3 ASP A 71 6.043 -2.813 9.495 1.00 0.00 H new ATOM 1100 N ALA A 72 6.979 -4.877 8.697 1.00 0.00 N ATOM 1101 CA ALA A 72 6.726 -6.313 8.702 1.00 0.00 C ATOM 1102 C ALA A 72 5.738 -6.699 9.799 1.00 0.00 C ATOM 1103 O ALA A 72 6.086 -6.723 10.979 1.00 0.00 O ATOM 1104 CB ALA A 72 8.031 -7.071 8.878 1.00 0.00 C ATOM 0 H ALA A 72 7.205 -4.483 9.610 1.00 0.00 H new ATOM 0 HA ALA A 72 6.282 -6.582 7.743 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.832 -8.143 8.881 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.706 -6.829 8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.493 -6.786 9.823 1.00 0.00 H new ATOM 1110 N GLU A 73 4.509 -7.006 9.400 1.00 0.00 N ATOM 1111 CA GLU A 73 3.472 -7.396 10.349 1.00 0.00 C ATOM 1112 C GLU A 73 2.501 -8.390 9.717 1.00 0.00 C ATOM 1113 O GLU A 73 1.349 -8.056 9.437 1.00 0.00 O ATOM 1114 CB GLU A 73 2.714 -6.164 10.848 1.00 0.00 C ATOM 1115 CG GLU A 73 2.360 -6.225 12.323 1.00 0.00 C ATOM 1116 CD GLU A 73 3.175 -5.258 13.160 1.00 0.00 C ATOM 1117 OE1 GLU A 73 3.004 -4.032 12.988 1.00 0.00 O ATOM 1118 OE2 GLU A 73 3.985 -5.725 13.988 1.00 0.00 O ATOM 0 H GLU A 73 4.206 -6.993 8.426 1.00 0.00 H new ATOM 0 HA GLU A 73 3.955 -7.880 11.198 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.319 -5.276 10.665 1.00 0.00 H new ATOM 0 HB3 GLU A 73 1.798 -6.051 10.267 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.300 -6.003 12.448 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.519 -7.239 12.689 1.00 0.00 H new ATOM 1125 N ILE A 74 2.978 -9.614 9.496 1.00 0.00 N ATOM 1126 CA ILE A 74 2.166 -10.675 8.898 1.00 0.00 C ATOM 1127 C ILE A 74 1.301 -10.142 7.744 1.00 0.00 C ATOM 1128 O ILE A 74 1.814 -9.862 6.662 1.00 0.00 O ATOM 1129 CB ILE A 74 1.283 -11.385 9.953 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.740 -10.381 10.982 1.00 0.00 C ATOM 1131 CG2 ILE A 74 2.076 -12.486 10.642 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.095 -11.023 12.072 1.00 0.00 C ATOM 0 H ILE A 74 3.931 -9.898 9.724 1.00 0.00 H new ATOM 0 HA ILE A 74 2.860 -11.410 8.491 1.00 0.00 H new ATOM 0 HB ILE A 74 0.430 -11.834 9.444 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.577 -9.854 11.440 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.137 -9.634 10.466 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.446 -12.979 11.382 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.405 -13.215 9.902 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.946 -12.053 11.136 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.445 -10.255 12.762 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -0.952 -11.527 11.625 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.511 -11.749 12.614 1.00 0.00 H new ATOM 1144 N ARG A 75 -0.004 -9.997 7.977 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.912 -9.494 6.958 1.00 0.00 C ATOM 1146 C ARG A 75 -0.718 -7.991 6.765 1.00 0.00 C ATOM 1147 O ARG A 75 -0.839 -7.222 7.720 1.00 0.00 O ATOM 1148 CB ARG A 75 -2.360 -9.780 7.362 1.00 0.00 C ATOM 1149 CG ARG A 75 -3.097 -10.710 6.411 1.00 0.00 C ATOM 1150 CD ARG A 75 -4.580 -10.773 6.741 1.00 0.00 C ATOM 1151 NE ARG A 75 -4.816 -11.181 8.123 1.00 0.00 N ATOM 1152 CZ ARG A 75 -4.622 -12.419 8.575 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -4.188 -13.370 7.758 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -4.862 -12.706 9.847 1.00 0.00 N ATOM 0 H ARG A 75 -0.452 -10.222 8.865 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.693 -10.000 6.018 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -2.368 -10.218 8.360 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -2.902 -8.836 7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.964 -10.365 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.666 -11.710 6.469 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.031 -9.796 6.569 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.072 -11.474 6.067 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.149 -10.477 8.781 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -4.001 -13.155 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -4.041 -14.316 8.109 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.195 -11.979 10.480 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -4.713 -13.654 10.193 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.417 -7.539 5.532 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.217 -6.118 5.246 1.00 0.00 C ATOM 1170 C PRO A 76 -1.316 -5.255 5.863 1.00 0.00 C ATOM 1171 O PRO A 76 -2.316 -5.773 6.362 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.250 -6.034 3.712 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.608 -7.403 3.227 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.253 -8.360 4.328 1.00 0.00 C ATOM 0 HA PRO A 76 0.715 -5.745 5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.982 -5.299 3.378 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.717 -5.722 3.318 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.670 -7.464 2.990 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.063 -7.644 2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -0.911 -9.229 4.337 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.766 -8.733 4.228 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.119 -3.943 5.846 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.089 -3.019 6.428 1.00 0.00 C ATOM 1184 C TRP A 77 -2.340 -1.828 5.510 1.00 0.00 C ATOM 1185 O TRP A 77 -1.463 -0.988 5.310 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.604 -2.537 7.802 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.185 -2.927 8.106 1.00 0.00 C ATOM 1188 CD1 TRP A 77 0.288 -4.189 8.338 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.944 -2.051 8.210 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.640 -4.149 8.573 1.00 0.00 N ATOM 1191 CE2 TRP A 77 2.067 -2.850 8.500 1.00 0.00 C ATOM 1192 CE3 TRP A 77 1.115 -0.671 8.081 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 3.340 -2.314 8.666 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 2.381 -0.137 8.245 1.00 0.00 C ATOM 1195 CH2 TRP A 77 3.480 -0.959 8.535 1.00 0.00 C ATOM 0 H TRP A 77 -0.299 -3.494 5.437 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.031 -3.554 6.550 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -1.693 -1.452 7.850 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.258 -2.944 8.573 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.314 -5.086 8.337 1.00 0.00 H new ATOM 0 HE1 TRP A 77 2.231 -4.957 8.770 1.00 0.00 H new ATOM 0 HE3 TRP A 77 0.274 -0.032 7.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 4.188 -2.945 8.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 2.525 0.929 8.148 1.00 0.00 H new ATOM 0 HH2 TRP A 77 4.456 -0.514 8.657 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.550 -1.760 4.959 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.920 -0.670 4.066 1.00 0.00 C ATOM 1208 C CYS A 78 -5.351 -0.207 4.329 1.00 0.00 C ATOM 1209 O CYS A 78 -6.100 -0.850 5.066 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.774 -1.109 2.609 1.00 0.00 C ATOM 1211 SG CYS A 78 -2.315 -0.414 1.765 1.00 0.00 S ATOM 0 H CYS A 78 -4.288 -2.446 5.116 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.248 0.167 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.718 -2.197 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -4.670 -0.818 2.061 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.719 0.917 3.722 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.056 1.480 3.883 1.00 0.00 C ATOM 1218 C TYR A 79 -8.004 0.935 2.812 1.00 0.00 C ATOM 1219 O TYR A 79 -7.702 -0.068 2.168 1.00 0.00 O ATOM 1220 CB TYR A 79 -6.976 3.009 3.818 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.529 3.648 5.117 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.660 2.992 5.981 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.981 4.912 5.476 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.253 3.577 7.166 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -6.578 5.505 6.659 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.715 4.833 7.499 1.00 0.00 C ATOM 1227 OH TYR A 79 -5.312 5.420 8.677 1.00 0.00 O ATOM 0 H TYR A 79 -5.107 1.458 3.111 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.454 1.188 4.855 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.285 3.295 3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -7.955 3.405 3.546 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.296 2.008 5.722 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.658 5.440 4.821 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.578 3.054 7.827 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -6.937 6.489 6.923 1.00 0.00 H new ATOM 0 HH TYR A 79 -4.813 6.240 8.480 1.00 0.00 H new ATOM 1237 N THR A 80 -9.151 1.588 2.627 1.00 0.00 N ATOM 1238 CA THR A 80 -10.132 1.156 1.641 1.00 0.00 C ATOM 1239 C THR A 80 -10.625 2.333 0.806 1.00 0.00 C ATOM 1240 O THR A 80 -10.306 3.487 1.091 1.00 0.00 O ATOM 1241 CB THR A 80 -11.316 0.486 2.337 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.920 1.378 3.257 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.934 -0.766 3.095 1.00 0.00 C ATOM 0 H THR A 80 -9.421 2.421 3.151 1.00 0.00 H new ATOM 0 HA THR A 80 -9.649 0.440 0.976 1.00 0.00 H new ATOM 0 HB THR A 80 -12.006 0.210 1.539 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.395 2.204 3.305 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.821 -1.191 3.565 1.00 0.00 H new ATOM 0 HG22 THR A 80 -10.505 -1.493 2.405 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.201 -0.517 3.862 1.00 0.00 H new ATOM 1251 N MET A 81 -11.410 2.032 -0.223 1.00 0.00 N ATOM 1252 CA MET A 81 -11.957 3.063 -1.096 1.00 0.00 C ATOM 1253 C MET A 81 -13.392 3.400 -0.698 1.00 0.00 C ATOM 1254 O MET A 81 -14.189 3.852 -1.519 1.00 0.00 O ATOM 1255 CB MET A 81 -11.905 2.601 -2.557 1.00 0.00 C ATOM 1256 CG MET A 81 -12.376 3.644 -3.564 1.00 0.00 C ATOM 1257 SD MET A 81 -11.726 5.297 -3.237 1.00 0.00 S ATOM 1258 CE MET A 81 -9.984 4.942 -3.022 1.00 0.00 C ATOM 0 H MET A 81 -11.682 1.081 -0.473 1.00 0.00 H new ATOM 0 HA MET A 81 -11.351 3.963 -0.989 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.881 2.316 -2.799 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.519 1.707 -2.665 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.075 3.334 -4.565 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.465 3.681 -3.556 1.00 0.00 H new ATOM 0 HE1 MET A 81 -9.473 5.833 -2.657 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.864 4.134 -2.300 1.00 0.00 H new ATOM 0 HE3 MET A 81 -9.553 4.642 -3.977 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.713 3.177 0.574 1.00 0.00 N ATOM 1269 CA ASP A 82 -15.047 3.456 1.088 1.00 0.00 C ATOM 1270 C ASP A 82 -14.965 4.265 2.380 1.00 0.00 C ATOM 1271 O ASP A 82 -14.130 3.989 3.241 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.801 2.149 1.339 1.00 0.00 C ATOM 1273 CG ASP A 82 -17.285 2.371 1.561 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.649 2.942 2.611 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -18.082 1.977 0.685 1.00 0.00 O ATOM 0 H ASP A 82 -13.065 2.803 1.267 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.587 4.041 0.343 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.659 1.482 0.489 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -15.377 1.650 2.210 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.831 5.281 2.536 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.846 6.127 3.730 1.00 0.00 C ATOM 1282 C PRO A 83 -16.570 5.470 4.903 1.00 0.00 C ATOM 1283 O PRO A 83 -17.471 6.060 5.499 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.603 7.366 3.259 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.551 6.852 2.230 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.863 5.689 1.560 1.00 0.00 C ATOM 0 HA PRO A 83 -14.842 6.333 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.132 7.845 4.083 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.926 8.110 2.839 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.488 6.537 2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.796 7.628 1.505 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.560 4.877 1.352 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -16.420 5.981 0.608 1.00 0.00 H new ATOM 1294 N SER A 84 -16.168 4.246 5.231 1.00 0.00 N ATOM 1295 CA SER A 84 -16.776 3.507 6.332 1.00 0.00 C ATOM 1296 C SER A 84 -15.854 2.388 6.809 1.00 0.00 C ATOM 1297 O SER A 84 -16.314 1.367 7.320 1.00 0.00 O ATOM 1298 CB SER A 84 -18.123 2.925 5.903 1.00 0.00 C ATOM 1299 OG SER A 84 -18.710 3.703 4.873 1.00 0.00 O ATOM 0 H SER A 84 -15.422 3.744 4.749 1.00 0.00 H new ATOM 0 HA SER A 84 -16.936 4.201 7.158 1.00 0.00 H new ATOM 0 HB2 SER A 84 -17.986 1.901 5.556 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.795 2.884 6.760 1.00 0.00 H new ATOM 0 HG SER A 84 -18.428 3.357 4.001 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.550 2.587 6.638 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.561 1.595 7.051 1.00 0.00 C ATOM 1307 C VAL A 85 -12.378 2.264 7.736 1.00 0.00 C ATOM 1308 O VAL A 85 -12.141 2.061 8.927 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.030 0.778 5.856 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.592 -0.607 6.309 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.075 0.681 4.756 1.00 0.00 C ATOM 0 H VAL A 85 -14.153 3.427 6.216 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.068 0.923 7.744 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.162 1.296 5.449 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.220 -1.169 5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.801 -0.513 7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.441 -1.132 6.747 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.676 0.100 3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.968 0.192 5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.332 1.682 4.409 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.628 3.050 6.963 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.449 3.753 7.467 1.00 0.00 C ATOM 1323 C ARG A 86 -9.226 2.837 7.464 1.00 0.00 C ATOM 1324 O ARG A 86 -8.091 3.301 7.367 1.00 0.00 O ATOM 1325 CB ARG A 86 -10.692 4.299 8.878 1.00 0.00 C ATOM 1326 CG ARG A 86 -9.992 5.622 9.148 1.00 0.00 C ATOM 1327 CD ARG A 86 -10.927 6.800 8.929 1.00 0.00 C ATOM 1328 NE ARG A 86 -10.701 7.866 9.902 1.00 0.00 N ATOM 1329 CZ ARG A 86 -9.699 8.739 9.826 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -8.829 8.677 8.824 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -9.566 9.679 10.753 1.00 0.00 N ATOM 0 H ARG A 86 -11.820 3.216 5.975 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.258 4.594 6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -11.764 4.427 9.029 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.353 3.563 9.607 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -9.621 5.636 10.173 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -9.126 5.717 8.494 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -10.786 7.192 7.922 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -11.960 6.460 8.997 1.00 0.00 H new ATOM 0 HE ARG A 86 -11.349 7.946 10.686 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -8.927 7.958 8.107 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.063 9.349 8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -10.232 9.733 11.524 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -8.798 10.348 10.695 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.464 1.532 7.570 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.384 0.555 7.576 1.00 0.00 C ATOM 1347 C TRP A 87 -8.933 -0.846 7.308 1.00 0.00 C ATOM 1348 O TRP A 87 -10.058 -1.164 7.695 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.622 0.622 8.912 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.361 -0.707 9.559 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.290 -1.603 10.001 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.082 -1.280 9.849 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.668 -2.701 10.541 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.312 -2.525 10.460 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.764 -0.862 9.648 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.273 -3.354 10.872 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.733 -1.685 10.058 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.992 -2.919 10.663 1.00 0.00 C ATOM 0 H TRP A 87 -10.397 1.129 7.653 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.681 0.790 6.777 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.668 1.122 8.744 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.189 1.242 9.606 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.360 -1.468 9.936 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.138 -3.515 10.938 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.555 0.089 9.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.470 -4.307 11.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.711 -1.370 9.909 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.165 -3.541 10.971 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.136 -1.677 6.649 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.546 -3.041 6.338 1.00 0.00 C ATOM 1371 C GLU A 88 -7.338 -3.910 6.008 1.00 0.00 C ATOM 1372 O GLU A 88 -6.257 -3.400 5.715 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.529 -3.046 5.167 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.771 -3.886 5.417 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.780 -3.789 4.291 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -11.676 -4.580 3.330 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -12.675 -2.921 4.369 1.00 0.00 O ATOM 0 H GLU A 88 -7.203 -1.431 6.320 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.039 -3.455 7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.831 -2.021 4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -9.020 -3.420 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.479 -4.928 5.549 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.240 -3.566 6.348 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.530 -5.223 6.050 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.455 -6.158 5.746 1.00 0.00 C ATOM 1386 C TYR A 89 -6.456 -6.508 4.265 1.00 0.00 C ATOM 1387 O TYR A 89 -7.356 -6.109 3.532 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.593 -7.419 6.597 1.00 0.00 C ATOM 1389 CG TYR A 89 -6.280 -7.180 8.055 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.980 -6.226 8.782 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -5.279 -7.894 8.703 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.697 -5.992 10.110 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.989 -7.667 10.035 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.701 -6.714 10.734 1.00 0.00 C ATOM 1395 OH TYR A 89 -5.414 -6.483 12.060 1.00 0.00 O ATOM 0 H TYR A 89 -8.418 -5.663 6.291 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.503 -5.683 5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.609 -7.803 6.507 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.926 -8.188 6.209 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.760 -5.657 8.298 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.719 -8.638 8.157 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.252 -5.247 10.660 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -4.210 -8.232 10.526 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.688 -7.076 12.346 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.446 -7.252 3.826 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.345 -7.647 2.424 1.00 0.00 C ATOM 1407 C CYS A 90 -5.535 -9.151 2.268 1.00 0.00 C ATOM 1408 O CYS A 90 -5.434 -9.902 3.238 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.989 -7.240 1.845 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.408 -5.599 2.378 1.00 0.00 S ATOM 0 H CYS A 90 -4.688 -7.593 4.417 1.00 0.00 H new ATOM 0 HA CYS A 90 -6.135 -7.133 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.247 -7.986 2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -4.053 -7.254 0.757 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.805 -9.590 1.042 1.00 0.00 N ATOM 1416 CA ASN A 91 -5.997 -11.010 0.770 1.00 0.00 C ATOM 1417 C ASN A 91 -4.723 -11.788 1.085 1.00 0.00 C ATOM 1418 O ASN A 91 -3.895 -12.029 0.209 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.410 -11.241 -0.686 1.00 0.00 C ATOM 1420 CG ASN A 91 -5.674 -10.340 -1.657 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -6.250 -9.407 -2.216 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -4.393 -10.616 -1.862 1.00 0.00 N ATOM 0 H ASN A 91 -5.895 -8.986 0.225 1.00 0.00 H new ATOM 0 HA ASN A 91 -6.800 -11.370 1.413 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -6.223 -12.282 -0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -7.483 -11.074 -0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -3.845 -10.045 -2.505 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -3.956 -11.400 -1.377 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.576 -12.168 2.347 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.408 -12.903 2.807 1.00 0.00 C ATOM 1431 C LEU A 92 -3.719 -13.632 4.111 1.00 0.00 C ATOM 1432 O LEU A 92 -3.946 -13.006 5.144 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.233 -11.944 3.011 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.248 -11.866 1.844 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -1.637 -10.750 0.885 1.00 0.00 C ATOM 1436 CD2 LEU A 92 0.166 -11.658 2.360 1.00 0.00 C ATOM 0 H LEU A 92 -5.261 -11.976 3.078 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.139 -13.640 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.628 -10.946 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -1.689 -12.246 3.906 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.283 -12.810 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.923 -10.712 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -2.635 -10.940 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -1.632 -9.797 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.856 -11.604 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 92 0.213 -10.729 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.444 -12.492 3.005 1.00 0.00 H new ATOM 1448 N THR A 93 -3.718 -14.953 4.054 1.00 0.00 N ATOM 1449 CA THR A 93 -3.992 -15.776 5.224 1.00 0.00 C ATOM 1450 C THR A 93 -3.079 -16.986 5.253 1.00 0.00 C ATOM 1451 O THR A 93 -2.505 -17.374 4.239 1.00 0.00 O ATOM 1452 CB THR A 93 -5.455 -16.227 5.256 1.00 0.00 C ATOM 1453 OG1 THR A 93 -5.772 -17.031 4.136 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.426 -15.071 5.291 1.00 0.00 C ATOM 0 H THR A 93 -3.529 -15.484 3.204 1.00 0.00 H new ATOM 0 HA THR A 93 -3.801 -15.166 6.107 1.00 0.00 H new ATOM 0 HB THR A 93 -5.558 -16.801 6.177 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.456 -16.584 3.595 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.446 -15.454 5.313 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.245 -14.470 6.182 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.289 -14.454 4.403 1.00 0.00 H new ATOM 1462 N ARG A 94 -2.940 -17.575 6.423 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.086 -18.734 6.586 1.00 0.00 C ATOM 1464 C ARG A 94 -2.577 -19.900 5.732 1.00 0.00 C ATOM 1465 O ARG A 94 -3.650 -20.452 5.969 1.00 0.00 O ATOM 1466 CB ARG A 94 -2.051 -19.121 8.058 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.863 -18.534 8.798 1.00 0.00 C ATOM 1468 CD ARG A 94 -1.225 -18.154 10.226 1.00 0.00 C ATOM 1469 NE ARG A 94 -1.084 -19.279 11.145 1.00 0.00 N ATOM 1470 CZ ARG A 94 -1.177 -19.172 12.468 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -1.411 -17.993 13.031 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -1.035 -20.248 13.232 1.00 0.00 N ATOM 0 H ARG A 94 -3.408 -17.270 7.276 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.079 -18.487 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -2.971 -18.788 8.537 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.023 -20.207 8.142 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -0.047 -19.257 8.809 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -0.502 -17.653 8.267 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -0.586 -17.335 10.556 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -2.252 -17.789 10.255 1.00 0.00 H new ATOM 0 HE ARG A 94 -0.903 -20.202 10.750 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -1.521 -17.163 12.449 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -1.481 -17.917 14.046 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -0.855 -21.157 12.805 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -1.106 -20.166 14.246 1.00 0.00 H new ATOM 1486 N CYS A 95 -1.776 -20.260 4.731 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.115 -21.353 3.825 1.00 0.00 C ATOM 1488 C CYS A 95 -1.581 -22.683 4.358 1.00 0.00 C ATOM 1489 O CYS A 95 -0.465 -22.748 4.874 1.00 0.00 O ATOM 1490 CB CYS A 95 -1.539 -21.079 2.432 1.00 0.00 C ATOM 1491 SG CYS A 95 -2.691 -21.424 1.062 1.00 0.00 S ATOM 0 H CYS A 95 -0.885 -19.808 4.527 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.201 -21.419 3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.231 -20.035 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -0.642 -21.683 2.297 1.00 0.00 H new