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= -5.7! C(o=-16!,f=-18!) USER MOD Set 1.2: A 48 HIS :FLIP no HD1:sc= -5.62! F(o=-17,f=-16!) USER MOD Set 1.3: A 81 MET CE :methyl -173:sc= -4.98! (180deg=-1.17) USER MOD Set 2.1: A 31 SER OG : rot -38:sc= -1.32! USER MOD Set 2.2: A 65 ASN : amide:sc= -0.766 K(o=-2.1,f=-5.8!) USER MOD Single : A 19 TYR OH : rot 159:sc= -0.798 USER MOD Single : A 24 GLN : amide:sc= -1.29 K(o=-1.3,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.17 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -23:sc= 0.712 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 124:sc= -3.39! USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0154 USER MOD Single : A 38 THR OG1 : rot -137:sc= 0.193 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -167:sc= -2.51 (180deg=-2.63) USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.56! USER MOD Single : A 50 HIS : no HE2:sc= -8.25! C(o=-8.3!,f=-8.8!) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 120:sc= -2.88 USER MOD Single : A 59 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.22) USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.852 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN :FLIP amide:sc= -1.28! F(o=-4.2,f=-1.3!) USER MOD Single : A 79 TYR OH : rot -169:sc= 0.85 USER MOD Single : A 80 THR OG1 : rot -50:sc= -2.85! USER MOD Single : A 84 SER OG : rot -48:sc= 1.06 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.176 USER MOD Single : A 91 ASN : amide:sc= -4.5! C(o=-4.5!,f=-12!) USER MOD Single : A 93 THR OG1 : rot -110:sc= -2.38! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.805 -15.064 1.383 1.00 0.00 N ATOM 236 CA ASP A 17 -7.632 -15.092 0.518 1.00 0.00 C ATOM 237 C ASP A 17 -6.399 -15.557 1.278 1.00 0.00 C ATOM 238 O ASP A 17 -6.176 -15.153 2.415 1.00 0.00 O ATOM 239 CB ASP A 17 -7.379 -13.711 -0.082 1.00 0.00 C ATOM 240 CG ASP A 17 -6.456 -13.764 -1.284 1.00 0.00 C ATOM 241 OD1 ASP A 17 -6.938 -14.087 -2.389 1.00 0.00 O ATOM 242 OD2 ASP A 17 -5.249 -13.481 -1.119 1.00 0.00 O ATOM 0 HA ASP A 17 -7.829 -15.802 -0.286 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.329 -13.266 -0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.945 -13.062 0.678 1.00 0.00 H new ATOM 247 N CYS A 18 -5.597 -16.403 0.634 1.00 0.00 N ATOM 248 CA CYS A 18 -4.384 -16.925 1.244 1.00 0.00 C ATOM 249 C CYS A 18 -3.155 -16.185 0.707 1.00 0.00 C ATOM 250 O CYS A 18 -3.105 -15.805 -0.462 1.00 0.00 O ATOM 251 CB CYS A 18 -4.279 -18.445 1.008 1.00 0.00 C ATOM 252 SG CYS A 18 -3.130 -18.963 -0.312 1.00 0.00 S ATOM 0 H CYS A 18 -5.770 -16.740 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.427 -16.757 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.970 -18.918 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.272 -18.827 0.771 1.00 0.00 H new ATOM 257 N TYR A 19 -2.180 -15.964 1.585 1.00 0.00 N ATOM 258 CA TYR A 19 -0.965 -15.249 1.233 1.00 0.00 C ATOM 259 C TYR A 19 0.209 -16.212 1.076 1.00 0.00 C ATOM 260 O TYR A 19 0.178 -17.329 1.589 1.00 0.00 O ATOM 261 CB TYR A 19 -0.641 -14.214 2.312 1.00 0.00 C ATOM 262 CG TYR A 19 -0.046 -14.785 3.581 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.271 -15.224 3.623 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.803 -14.872 4.742 1.00 0.00 C ATOM 265 CE1 TYR A 19 1.816 -15.735 4.784 1.00 0.00 C ATOM 266 CE2 TYR A 19 -0.267 -15.383 5.906 1.00 0.00 C ATOM 267 CZ TYR A 19 1.044 -15.815 5.923 1.00 0.00 C ATOM 268 OH TYR A 19 1.582 -16.322 7.083 1.00 0.00 O ATOM 0 H TYR A 19 -2.213 -16.276 2.556 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.128 -14.745 0.280 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.054 -13.484 1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.555 -13.676 2.566 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.879 -15.165 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.829 -14.534 4.734 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.842 -16.070 4.800 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.870 -15.445 6.800 1.00 0.00 H new ATOM 0 HH TYR A 19 1.056 -16.012 7.850 1.00 0.00 H new ATOM 278 N ARG A 20 1.246 -15.772 0.378 1.00 0.00 N ATOM 279 CA ARG A 20 2.426 -16.603 0.170 1.00 0.00 C ATOM 280 C ARG A 20 3.686 -15.897 0.660 1.00 0.00 C ATOM 281 O ARG A 20 3.791 -14.672 0.591 1.00 0.00 O ATOM 282 CB ARG A 20 2.559 -16.960 -1.308 1.00 0.00 C ATOM 283 CG ARG A 20 1.267 -17.480 -1.916 1.00 0.00 C ATOM 284 CD ARG A 20 1.472 -17.955 -3.347 1.00 0.00 C ATOM 285 NE ARG A 20 2.382 -19.097 -3.421 1.00 0.00 N ATOM 286 CZ ARG A 20 3.705 -18.989 -3.522 1.00 0.00 C ATOM 287 NH1 ARG A 20 4.284 -17.794 -3.556 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.454 -20.082 -3.589 1.00 0.00 N ATOM 0 H ARG A 20 1.296 -14.849 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 20 2.307 -17.519 0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.884 -16.078 -1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.337 -17.714 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.884 -18.302 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.513 -16.693 -1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.510 -18.230 -3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.869 -17.136 -3.947 1.00 0.00 H new ATOM 0 HE ARG A 20 1.979 -20.033 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.714 -16.950 -3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.298 -17.721 -3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.016 -21.003 -3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.468 -20.002 -3.666 1.00 0.00 H new ATOM 302 N GLY A 21 4.638 -16.678 1.165 1.00 0.00 N ATOM 303 CA GLY A 21 5.873 -16.107 1.669 1.00 0.00 C ATOM 304 C GLY A 21 5.630 -15.152 2.820 1.00 0.00 C ATOM 305 O GLY A 21 5.068 -15.537 3.845 1.00 0.00 O ATOM 0 H GLY A 21 4.575 -17.694 1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.535 -16.908 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.384 -15.580 0.863 1.00 0.00 H new ATOM 309 N ASP A 22 6.040 -13.901 2.647 1.00 0.00 N ATOM 310 CA ASP A 22 5.848 -12.889 3.680 1.00 0.00 C ATOM 311 C ASP A 22 4.832 -11.849 3.231 1.00 0.00 C ATOM 312 O ASP A 22 5.200 -10.798 2.704 1.00 0.00 O ATOM 313 CB ASP A 22 7.170 -12.194 4.032 1.00 0.00 C ATOM 314 CG ASP A 22 8.132 -12.125 2.861 1.00 0.00 C ATOM 315 OD1 ASP A 22 7.661 -12.133 1.703 1.00 0.00 O ATOM 316 OD2 ASP A 22 9.356 -12.064 3.100 1.00 0.00 O ATOM 0 H ASP A 22 6.506 -13.563 1.805 1.00 0.00 H new ATOM 0 HA ASP A 22 5.474 -13.397 4.569 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.961 -11.184 4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.646 -12.726 4.856 1.00 0.00 H new ATOM 321 N GLY A 23 3.553 -12.144 3.444 1.00 0.00 N ATOM 322 CA GLY A 23 2.503 -11.218 3.058 1.00 0.00 C ATOM 323 C GLY A 23 2.806 -9.795 3.492 1.00 0.00 C ATOM 324 O GLY A 23 2.352 -8.835 2.869 1.00 0.00 O ATOM 0 H GLY A 23 3.225 -13.007 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.375 -11.247 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.559 -11.537 3.499 1.00 0.00 H new ATOM 328 N GLN A 24 3.583 -9.664 4.565 1.00 0.00 N ATOM 329 CA GLN A 24 3.958 -8.357 5.088 1.00 0.00 C ATOM 330 C GLN A 24 4.914 -7.641 4.138 1.00 0.00 C ATOM 331 O GLN A 24 4.712 -6.474 3.803 1.00 0.00 O ATOM 332 CB GLN A 24 4.608 -8.504 6.466 1.00 0.00 C ATOM 333 CG GLN A 24 5.831 -9.410 6.473 1.00 0.00 C ATOM 334 CD GLN A 24 6.043 -10.094 7.808 1.00 0.00 C ATOM 335 OE1 GLN A 24 6.888 -9.682 8.603 1.00 0.00 O ATOM 336 NE2 GLN A 24 5.274 -11.147 8.061 1.00 0.00 N ATOM 0 H GLN A 24 3.965 -10.451 5.089 1.00 0.00 H new ATOM 0 HA GLN A 24 3.052 -7.759 5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.896 -7.517 6.829 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.871 -8.898 7.165 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.723 -10.166 5.695 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.715 -8.822 6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.586 -11.454 7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.371 -11.649 8.944 1.00 0.00 H new ATOM 345 N SER A 25 5.954 -8.347 3.706 1.00 0.00 N ATOM 346 CA SER A 25 6.941 -7.777 2.797 1.00 0.00 C ATOM 347 C SER A 25 6.280 -7.284 1.513 1.00 0.00 C ATOM 348 O SER A 25 5.608 -8.044 0.817 1.00 0.00 O ATOM 349 CB SER A 25 8.018 -8.813 2.464 1.00 0.00 C ATOM 350 OG SER A 25 8.745 -8.444 1.305 1.00 0.00 O ATOM 0 H SER A 25 6.135 -9.315 3.971 1.00 0.00 H new ATOM 0 HA SER A 25 7.406 -6.926 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.701 -8.915 3.307 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.554 -9.787 2.310 1.00 0.00 H new ATOM 0 HG SER A 25 9.427 -9.122 1.117 1.00 0.00 H new ATOM 356 N TYR A 26 6.472 -6.004 1.209 1.00 0.00 N ATOM 357 CA TYR A 26 5.891 -5.406 0.010 1.00 0.00 C ATOM 358 C TYR A 26 6.305 -6.173 -1.243 1.00 0.00 C ATOM 359 O TYR A 26 7.332 -5.879 -1.853 1.00 0.00 O ATOM 360 CB TYR A 26 6.302 -3.935 -0.113 1.00 0.00 C ATOM 361 CG TYR A 26 7.769 -3.672 0.152 1.00 0.00 C ATOM 362 CD1 TYR A 26 8.702 -3.721 -0.876 1.00 0.00 C ATOM 363 CD2 TYR A 26 8.220 -3.367 1.432 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.042 -3.476 -0.636 1.00 0.00 C ATOM 365 CE2 TYR A 26 9.556 -3.121 1.678 1.00 0.00 C ATOM 366 CZ TYR A 26 10.463 -3.178 0.641 1.00 0.00 C ATOM 367 OH TYR A 26 11.796 -2.932 0.883 1.00 0.00 O ATOM 0 H TYR A 26 7.025 -5.361 1.775 1.00 0.00 H new ATOM 0 HA TYR A 26 4.806 -5.462 0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 26 6.058 -3.585 -1.116 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.708 -3.345 0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.376 -3.954 -1.879 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.513 -3.322 2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.755 -3.518 -1.446 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.889 -2.885 2.678 1.00 0.00 H new ATOM 0 HH TYR A 26 11.925 -2.737 1.835 1.00 0.00 H new ATOM 377 N ARG A 27 5.497 -7.160 -1.621 1.00 0.00 N ATOM 378 CA ARG A 27 5.779 -7.967 -2.802 1.00 0.00 C ATOM 379 C ARG A 27 4.522 -8.680 -3.297 1.00 0.00 C ATOM 380 O ARG A 27 4.605 -9.735 -3.926 1.00 0.00 O ATOM 381 CB ARG A 27 6.875 -8.991 -2.498 1.00 0.00 C ATOM 382 CG ARG A 27 6.469 -10.030 -1.466 1.00 0.00 C ATOM 383 CD ARG A 27 7.661 -10.495 -0.644 1.00 0.00 C ATOM 384 NE ARG A 27 7.959 -11.908 -0.864 1.00 0.00 N ATOM 385 CZ ARG A 27 8.625 -12.370 -1.919 1.00 0.00 C ATOM 386 NH1 ARG A 27 9.061 -11.535 -2.853 1.00 0.00 N ATOM 387 NH2 ARG A 27 8.855 -13.670 -2.041 1.00 0.00 N ATOM 0 H ARG A 27 4.643 -7.419 -1.127 1.00 0.00 H new ATOM 0 HA ARG A 27 6.124 -7.297 -3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.153 -9.498 -3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.762 -8.466 -2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.711 -9.610 -0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.016 -10.885 -1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.535 -9.896 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.459 -10.327 0.414 1.00 0.00 H new ATOM 0 HE ARG A 27 7.637 -12.580 -0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.886 -10.534 -2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.571 -11.894 -3.660 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.521 -14.316 -1.326 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.366 -14.024 -2.850 1.00 0.00 H new ATOM 401 N GLY A 28 3.362 -8.096 -3.016 1.00 0.00 N ATOM 402 CA GLY A 28 2.109 -8.689 -3.446 1.00 0.00 C ATOM 403 C GLY A 28 1.540 -7.999 -4.668 1.00 0.00 C ATOM 404 O GLY A 28 1.159 -8.653 -5.639 1.00 0.00 O ATOM 0 H GLY A 28 3.267 -7.222 -2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.265 -9.745 -3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.386 -8.637 -2.632 1.00 0.00 H new ATOM 408 N THR A 29 1.488 -6.672 -4.621 1.00 0.00 N ATOM 409 CA THR A 29 0.970 -5.879 -5.730 1.00 0.00 C ATOM 410 C THR A 29 -0.445 -6.307 -6.109 1.00 0.00 C ATOM 411 O THR A 29 -0.783 -6.393 -7.289 1.00 0.00 O ATOM 412 CB THR A 29 1.895 -5.998 -6.943 1.00 0.00 C ATOM 413 OG1 THR A 29 1.712 -7.244 -7.594 1.00 0.00 O ATOM 414 CG2 THR A 29 3.362 -5.875 -6.594 1.00 0.00 C ATOM 0 H THR A 29 1.800 -6.120 -3.822 1.00 0.00 H new ATOM 0 HA THR A 29 0.932 -4.839 -5.406 1.00 0.00 H new ATOM 0 HB THR A 29 1.623 -5.167 -7.594 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.328 -7.889 -6.964 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.961 -5.969 -7.500 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.547 -4.903 -6.136 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.637 -6.664 -5.894 1.00 0.00 H new ATOM 422 N LEU A 30 -1.269 -6.573 -5.100 1.00 0.00 N ATOM 423 CA LEU A 30 -2.648 -6.990 -5.334 1.00 0.00 C ATOM 424 C LEU A 30 -3.584 -5.787 -5.389 1.00 0.00 C ATOM 425 O LEU A 30 -4.556 -5.779 -6.143 1.00 0.00 O ATOM 426 CB LEU A 30 -3.105 -7.957 -4.239 1.00 0.00 C ATOM 427 CG LEU A 30 -2.031 -8.921 -3.731 1.00 0.00 C ATOM 428 CD1 LEU A 30 -2.635 -9.934 -2.774 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.351 -9.626 -4.895 1.00 0.00 C ATOM 0 H LEU A 30 -1.008 -6.508 -4.116 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.685 -7.498 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.477 -7.376 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.944 -8.540 -4.619 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.279 -8.344 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.857 -10.612 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.074 -9.414 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.408 -10.505 -3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.590 -10.307 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.092 -10.190 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.883 -8.887 -5.545 1.00 0.00 H new ATOM 441 N SER A 31 -3.287 -4.772 -4.582 1.00 0.00 N ATOM 442 CA SER A 31 -4.107 -3.565 -4.538 1.00 0.00 C ATOM 443 C SER A 31 -5.514 -3.881 -4.043 1.00 0.00 C ATOM 444 O SER A 31 -6.464 -3.158 -4.340 1.00 0.00 O ATOM 445 CB SER A 31 -4.177 -2.920 -5.922 1.00 0.00 C ATOM 446 OG SER A 31 -4.179 -1.506 -5.830 1.00 0.00 O ATOM 0 H SER A 31 -2.486 -4.761 -3.951 1.00 0.00 H new ATOM 0 HA SER A 31 -3.643 -2.867 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.327 -3.247 -6.521 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.078 -3.255 -6.437 1.00 0.00 H new ATOM 0 HG SER A 31 -4.706 -1.230 -5.052 1.00 0.00 H new ATOM 452 N THR A 32 -5.637 -4.962 -3.282 1.00 0.00 N ATOM 453 CA THR A 32 -6.924 -5.371 -2.739 1.00 0.00 C ATOM 454 C THR A 32 -6.827 -5.530 -1.224 1.00 0.00 C ATOM 455 O THR A 32 -5.733 -5.500 -0.663 1.00 0.00 O ATOM 456 CB THR A 32 -7.382 -6.675 -3.393 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.186 -6.626 -4.795 1.00 0.00 O ATOM 458 CG2 THR A 32 -8.843 -6.982 -3.147 1.00 0.00 C ATOM 0 H THR A 32 -4.859 -5.571 -3.027 1.00 0.00 H new ATOM 0 HA THR A 32 -7.663 -4.600 -2.958 1.00 0.00 H new ATOM 0 HB THR A 32 -6.778 -7.459 -2.936 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.483 -7.469 -5.196 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.105 -7.920 -3.637 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.021 -7.071 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.457 -6.177 -3.551 1.00 0.00 H new ATOM 466 N THR A 33 -7.969 -5.685 -0.560 1.00 0.00 N ATOM 467 CA THR A 33 -7.986 -5.830 0.881 1.00 0.00 C ATOM 468 C THR A 33 -9.299 -6.448 1.359 1.00 0.00 C ATOM 469 O THR A 33 -10.352 -5.813 1.327 1.00 0.00 O ATOM 470 CB THR A 33 -7.719 -4.461 1.539 1.00 0.00 C ATOM 471 OG1 THR A 33 -6.700 -4.565 2.521 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.931 -3.817 2.191 1.00 0.00 C ATOM 0 H THR A 33 -8.889 -5.713 -1.001 1.00 0.00 H new ATOM 0 HA THR A 33 -7.193 -6.515 1.181 1.00 0.00 H new ATOM 0 HB THR A 33 -7.418 -3.820 0.710 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.983 -3.929 2.317 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.644 -2.859 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.706 -3.658 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.313 -4.471 2.975 1.00 0.00 H new ATOM 480 N ILE A 34 -9.219 -7.696 1.813 1.00 0.00 N ATOM 481 CA ILE A 34 -10.383 -8.420 2.323 1.00 0.00 C ATOM 482 C ILE A 34 -11.209 -9.040 1.191 1.00 0.00 C ATOM 483 O ILE A 34 -10.707 -9.894 0.461 1.00 0.00 O ATOM 484 CB ILE A 34 -11.251 -7.509 3.221 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.363 -6.727 4.184 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.262 -8.322 4.010 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.378 -7.597 4.931 1.00 0.00 C ATOM 0 H ILE A 34 -8.352 -8.232 1.838 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.014 -9.242 2.936 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.792 -6.816 2.576 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.816 -5.967 3.626 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.992 -6.203 4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.859 -7.655 4.633 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.916 -8.857 3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.738 -9.038 4.643 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.778 -6.978 5.598 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.920 -8.341 5.515 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.725 -8.101 4.219 1.00 0.00 H new ATOM 499 N THR A 35 -12.473 -8.637 1.039 1.00 0.00 N ATOM 500 CA THR A 35 -13.313 -9.200 -0.008 1.00 0.00 C ATOM 501 C THR A 35 -14.242 -8.155 -0.617 1.00 0.00 C ATOM 502 O THR A 35 -15.465 -8.299 -0.576 1.00 0.00 O ATOM 503 CB THR A 35 -14.134 -10.367 0.547 1.00 0.00 C ATOM 504 OG1 THR A 35 -13.311 -11.253 1.286 1.00 0.00 O ATOM 505 CG2 THR A 35 -14.829 -11.175 -0.526 1.00 0.00 C ATOM 0 H THR A 35 -12.927 -7.933 1.621 1.00 0.00 H new ATOM 0 HA THR A 35 -12.654 -9.559 -0.799 1.00 0.00 H new ATOM 0 HB THR A 35 -14.892 -9.909 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 35 -13.854 -11.991 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 35 -15.392 -11.985 -0.064 1.00 0.00 H new ATOM 0 HG22 THR A 35 -15.510 -10.531 -1.083 1.00 0.00 H new ATOM 0 HG23 THR A 35 -14.086 -11.592 -1.206 1.00 0.00 H new ATOM 513 N GLY A 36 -13.662 -7.108 -1.194 1.00 0.00 N ATOM 514 CA GLY A 36 -14.469 -6.071 -1.812 1.00 0.00 C ATOM 515 C GLY A 36 -13.877 -4.682 -1.669 1.00 0.00 C ATOM 516 O GLY A 36 -14.295 -3.753 -2.359 1.00 0.00 O ATOM 0 H GLY A 36 -12.654 -6.959 -1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -14.591 -6.299 -2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.464 -6.082 -1.367 1.00 0.00 H new ATOM 520 N ARG A 37 -12.910 -4.532 -0.772 1.00 0.00 N ATOM 521 CA ARG A 37 -12.276 -3.238 -0.548 1.00 0.00 C ATOM 522 C ARG A 37 -10.777 -3.312 -0.817 1.00 0.00 C ATOM 523 O ARG A 37 -10.156 -4.358 -0.640 1.00 0.00 O ATOM 524 CB ARG A 37 -12.530 -2.751 0.887 1.00 0.00 C ATOM 525 CG ARG A 37 -13.377 -3.698 1.725 1.00 0.00 C ATOM 526 CD ARG A 37 -13.965 -2.995 2.938 1.00 0.00 C ATOM 527 NE ARG A 37 -14.799 -3.890 3.738 1.00 0.00 N ATOM 528 CZ ARG A 37 -15.701 -3.470 4.622 1.00 0.00 C ATOM 529 NH1 ARG A 37 -15.889 -2.171 4.823 1.00 0.00 N ATOM 530 NH2 ARG A 37 -16.418 -4.350 5.306 1.00 0.00 N ATOM 0 H ARG A 37 -12.548 -5.287 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.717 -2.525 -1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.571 -2.603 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.022 -1.779 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.182 -4.105 1.113 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.767 -4.541 2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.158 -2.602 3.556 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.559 -2.142 2.610 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.683 -4.895 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.341 -1.489 4.299 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.582 -1.855 5.502 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.279 -5.349 5.155 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.109 -4.028 5.984 1.00 0.00 H new ATOM 544 N THR A 38 -10.199 -2.191 -1.240 1.00 0.00 N ATOM 545 CA THR A 38 -8.770 -2.131 -1.526 1.00 0.00 C ATOM 546 C THR A 38 -8.021 -1.474 -0.372 1.00 0.00 C ATOM 547 O THR A 38 -8.445 -1.559 0.779 1.00 0.00 O ATOM 548 CB THR A 38 -8.511 -1.357 -2.823 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.602 0.046 -2.605 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.471 -1.710 -3.937 1.00 0.00 C ATOM 0 H THR A 38 -10.697 -1.314 -1.392 1.00 0.00 H new ATOM 0 HA THR A 38 -8.406 -3.151 -1.648 1.00 0.00 H new ATOM 0 HB THR A 38 -7.505 -1.644 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.098 0.460 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.229 -1.125 -4.824 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.386 -2.772 -4.168 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.491 -1.488 -3.623 1.00 0.00 H new ATOM 558 N CYS A 39 -6.906 -0.824 -0.683 1.00 0.00 N ATOM 559 CA CYS A 39 -6.105 -0.157 0.334 1.00 0.00 C ATOM 560 C CYS A 39 -6.033 1.354 0.107 1.00 0.00 C ATOM 561 O CYS A 39 -5.452 2.078 0.915 1.00 0.00 O ATOM 562 CB CYS A 39 -4.703 -0.757 0.364 1.00 0.00 C ATOM 563 SG CYS A 39 -4.582 -2.262 1.384 1.00 0.00 S ATOM 0 H CYS A 39 -6.537 -0.745 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.590 -0.316 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.394 -0.992 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.005 -0.012 0.745 1.00 0.00 H new ATOM 568 N GLN A 40 -6.629 1.829 -0.988 1.00 0.00 N ATOM 569 CA GLN A 40 -6.627 3.258 -1.302 1.00 0.00 C ATOM 570 C GLN A 40 -5.205 3.781 -1.454 1.00 0.00 C ATOM 571 O GLN A 40 -4.403 3.716 -0.523 1.00 0.00 O ATOM 572 CB GLN A 40 -7.354 4.046 -0.212 1.00 0.00 C ATOM 573 CG GLN A 40 -7.586 5.506 -0.567 1.00 0.00 C ATOM 574 CD GLN A 40 -8.573 5.681 -1.704 1.00 0.00 C ATOM 575 OE1 GLN A 40 -8.191 5.994 -2.832 1.00 0.00 O ATOM 576 NE2 GLN A 40 -9.854 5.481 -1.412 1.00 0.00 N ATOM 0 H GLN A 40 -7.117 1.248 -1.669 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.150 3.393 -2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -8.315 3.572 -0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.775 3.993 0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -7.953 6.036 0.312 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -6.636 5.964 -0.842 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -10.127 5.223 -0.464 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.565 5.586 -2.136 1.00 0.00 H new ATOM 585 N SER A 41 -4.897 4.306 -2.635 1.00 0.00 N ATOM 586 CA SER A 41 -3.569 4.840 -2.904 1.00 0.00 C ATOM 587 C SER A 41 -3.171 5.845 -1.833 1.00 0.00 C ATOM 588 O SER A 41 -3.966 6.699 -1.450 1.00 0.00 O ATOM 589 CB SER A 41 -3.527 5.500 -4.284 1.00 0.00 C ATOM 590 OG SER A 41 -4.065 6.810 -4.241 1.00 0.00 O ATOM 0 H SER A 41 -5.547 4.373 -3.418 1.00 0.00 H new ATOM 0 HA SER A 41 -2.859 4.013 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.498 5.538 -4.641 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.089 4.896 -4.996 1.00 0.00 H new ATOM 0 HG SER A 41 -4.025 7.210 -5.135 1.00 0.00 H new ATOM 596 N TRP A 42 -1.936 5.742 -1.354 1.00 0.00 N ATOM 597 CA TRP A 42 -1.437 6.644 -0.319 1.00 0.00 C ATOM 598 C TRP A 42 -1.266 8.071 -0.843 1.00 0.00 C ATOM 599 O TRP A 42 -0.494 8.853 -0.287 1.00 0.00 O ATOM 600 CB TRP A 42 -0.107 6.129 0.231 1.00 0.00 C ATOM 601 CG TRP A 42 -0.098 4.651 0.481 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.263 3.674 -0.401 1.00 0.00 C ATOM 603 CD2 TRP A 42 -0.468 3.982 1.691 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.138 2.439 0.184 1.00 0.00 N ATOM 605 CE2 TRP A 42 -0.308 2.600 1.471 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.918 4.416 2.942 1.00 0.00 C ATOM 607 CZ2 TRP A 42 -0.582 1.652 2.453 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -1.191 3.473 3.915 1.00 0.00 C ATOM 609 CH2 TRP A 42 -1.022 2.106 3.666 1.00 0.00 C ATOM 0 H TRP A 42 -1.261 5.043 -1.665 1.00 0.00 H new ATOM 0 HA TRP A 42 -2.177 6.669 0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.688 6.376 -0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.118 6.649 1.162 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.598 3.848 -1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.343 1.547 -0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.050 5.469 3.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.452 0.597 2.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -1.541 3.797 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.244 1.395 4.448 1.00 0.00 H new ATOM 620 N SER A 43 -1.990 8.409 -1.905 1.00 0.00 N ATOM 621 CA SER A 43 -1.919 9.741 -2.489 1.00 0.00 C ATOM 622 C SER A 43 -3.312 10.356 -2.626 1.00 0.00 C ATOM 623 O SER A 43 -3.449 11.517 -3.011 1.00 0.00 O ATOM 624 CB SER A 43 -1.237 9.685 -3.857 1.00 0.00 C ATOM 625 OG SER A 43 0.148 9.419 -3.727 1.00 0.00 O ATOM 0 H SER A 43 -2.634 7.776 -2.379 1.00 0.00 H new ATOM 0 HA SER A 43 -1.330 10.370 -1.821 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.703 8.912 -4.467 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.381 10.632 -4.377 1.00 0.00 H new ATOM 0 HG SER A 43 0.560 9.387 -4.616 1.00 0.00 H new ATOM 631 N SER A 44 -4.347 9.575 -2.311 1.00 0.00 N ATOM 632 CA SER A 44 -5.718 10.057 -2.404 1.00 0.00 C ATOM 633 C SER A 44 -6.191 10.618 -1.067 1.00 0.00 C ATOM 634 O SER A 44 -6.705 9.884 -0.223 1.00 0.00 O ATOM 635 CB SER A 44 -6.648 8.929 -2.856 1.00 0.00 C ATOM 636 OG SER A 44 -7.760 9.438 -3.571 1.00 0.00 O ATOM 0 H SER A 44 -4.258 8.611 -1.991 1.00 0.00 H new ATOM 0 HA SER A 44 -5.745 10.858 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.097 8.230 -3.485 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.996 8.370 -1.987 1.00 0.00 H new ATOM 0 HG SER A 44 -8.337 8.696 -3.850 1.00 0.00 H new ATOM 642 N MET A 45 -6.017 11.922 -0.883 1.00 0.00 N ATOM 643 CA MET A 45 -6.428 12.581 0.352 1.00 0.00 C ATOM 644 C MET A 45 -7.867 13.074 0.249 1.00 0.00 C ATOM 645 O MET A 45 -8.114 14.254 0.001 1.00 0.00 O ATOM 646 CB MET A 45 -5.495 13.752 0.663 1.00 0.00 C ATOM 647 CG MET A 45 -4.040 13.345 0.821 1.00 0.00 C ATOM 648 SD MET A 45 -2.964 14.741 1.192 1.00 0.00 S ATOM 649 CE MET A 45 -2.795 14.574 2.967 1.00 0.00 C ATOM 0 H MET A 45 -5.594 12.544 -1.573 1.00 0.00 H new ATOM 0 HA MET A 45 -6.369 11.854 1.162 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.573 14.490 -0.136 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.829 14.238 1.579 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.958 12.606 1.618 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.700 12.863 -0.096 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.355 15.483 3.378 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.777 14.413 3.412 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.150 13.725 3.193 1.00 0.00 H new ATOM 659 N THR A 46 -8.813 12.160 0.441 1.00 0.00 N ATOM 660 CA THR A 46 -10.230 12.503 0.372 1.00 0.00 C ATOM 661 C THR A 46 -11.063 11.595 1.282 1.00 0.00 C ATOM 662 O THR A 46 -11.664 12.068 2.247 1.00 0.00 O ATOM 663 CB THR A 46 -10.752 12.444 -1.077 1.00 0.00 C ATOM 664 OG1 THR A 46 -11.974 11.730 -1.153 1.00 0.00 O ATOM 665 CG2 THR A 46 -9.791 11.807 -2.064 1.00 0.00 C ATOM 0 H THR A 46 -8.625 11.178 0.645 1.00 0.00 H new ATOM 0 HA THR A 46 -10.335 13.529 0.726 1.00 0.00 H new ATOM 0 HB THR A 46 -10.882 13.490 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 46 -12.284 11.709 -2.083 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.238 11.807 -3.058 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.861 12.375 -2.084 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.583 10.781 -1.759 1.00 0.00 H new ATOM 673 N PRO A 47 -11.120 10.280 0.993 1.00 0.00 N ATOM 674 CA PRO A 47 -11.895 9.336 1.806 1.00 0.00 C ATOM 675 C PRO A 47 -11.330 9.178 3.213 1.00 0.00 C ATOM 676 O PRO A 47 -12.082 9.080 4.185 1.00 0.00 O ATOM 677 CB PRO A 47 -11.790 8.017 1.034 1.00 0.00 C ATOM 678 CG PRO A 47 -10.562 8.151 0.205 1.00 0.00 C ATOM 679 CD PRO A 47 -10.447 9.610 -0.137 1.00 0.00 C ATOM 0 HA PRO A 47 -12.920 9.677 1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -11.717 7.167 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.670 7.853 0.412 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.683 7.808 0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -10.633 7.544 -0.697 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.406 9.921 -0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.931 9.840 -1.086 1.00 0.00 H new ATOM 687 N HIS A 48 -10.006 9.153 3.322 1.00 0.00 N ATOM 688 CA HIS A 48 -9.350 9.006 4.618 1.00 0.00 C ATOM 689 C HIS A 48 -7.901 9.486 4.561 1.00 0.00 C ATOM 690 O HIS A 48 -7.198 9.255 3.577 1.00 0.00 O ATOM 691 CB HIS A 48 -9.400 7.546 5.091 1.00 0.00 C ATOM 692 CG HIS A 48 -9.622 6.549 3.991 1.00 0.00 C ATOM 693 ND1 HIS A 48 -9.091 6.466 2.747 1.00 0.00 N flip ATOM 694 CD2 HIS A 48 -10.476 5.473 4.113 1.00 0.00 C flip ATOM 695 CE1 HIS A 48 -9.629 5.351 2.149 1.00 0.00 C flip ATOM 696 NE2 HIS A 48 -10.461 4.771 2.995 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.367 9.232 2.531 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.891 9.627 5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.465 7.308 5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.197 7.442 5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -11.066 5.241 4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -9.407 5.006 1.150 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -11.000 3.924 2.815 1.00 0.00 H new ATOM 705 N TRP A 49 -7.463 10.155 5.626 1.00 0.00 N ATOM 706 CA TRP A 49 -6.098 10.668 5.702 1.00 0.00 C ATOM 707 C TRP A 49 -5.091 9.523 5.730 1.00 0.00 C ATOM 708 O TRP A 49 -4.980 8.802 6.723 1.00 0.00 O ATOM 709 CB TRP A 49 -5.929 11.549 6.943 1.00 0.00 C ATOM 710 CG TRP A 49 -5.645 12.984 6.618 1.00 0.00 C ATOM 711 CD1 TRP A 49 -6.561 13.982 6.451 1.00 0.00 C ATOM 712 CD2 TRP A 49 -4.359 13.582 6.419 1.00 0.00 C ATOM 713 NE1 TRP A 49 -5.923 15.163 6.161 1.00 0.00 N ATOM 714 CE2 TRP A 49 -4.572 14.943 6.136 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.048 13.098 6.454 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -3.526 15.827 5.890 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.008 13.977 6.209 1.00 0.00 C ATOM 718 CH2 TRP A 49 -2.253 15.326 5.931 1.00 0.00 C ATOM 0 H TRP A 49 -8.034 10.354 6.447 1.00 0.00 H new ATOM 0 HA TRP A 49 -5.910 11.271 4.813 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -6.835 11.493 7.546 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.116 11.154 7.552 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -7.631 13.861 6.535 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -6.381 16.058 5.992 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.851 12.058 6.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -3.712 16.869 5.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -0.990 13.616 6.233 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -1.419 15.987 5.745 1.00 0.00 H new ATOM 729 N HIS A 50 -4.366 9.356 4.629 1.00 0.00 N ATOM 730 CA HIS A 50 -3.373 8.294 4.515 1.00 0.00 C ATOM 731 C HIS A 50 -2.251 8.460 5.533 1.00 0.00 C ATOM 732 O HIS A 50 -2.275 9.372 6.359 1.00 0.00 O ATOM 733 CB HIS A 50 -2.806 8.258 3.099 1.00 0.00 C ATOM 734 CG HIS A 50 -3.794 7.764 2.093 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.073 6.427 1.909 1.00 0.00 N ATOM 736 CD2 HIS A 50 -4.591 8.436 1.227 1.00 0.00 C ATOM 737 CE1 HIS A 50 -4.997 6.297 0.976 1.00 0.00 C ATOM 738 NE2 HIS A 50 -5.330 7.502 0.547 1.00 0.00 N ATOM 0 H HIS A 50 -4.448 9.945 3.800 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.870 7.347 4.727 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.478 9.259 2.818 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.925 7.617 3.081 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -3.634 5.658 2.415 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.636 9.507 1.097 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.411 5.364 0.623 1.00 0.00 H new ATOM 747 N ARG A 51 -1.274 7.559 5.473 1.00 0.00 N ATOM 748 CA ARG A 51 -0.146 7.589 6.396 1.00 0.00 C ATOM 749 C ARG A 51 1.074 8.258 5.773 1.00 0.00 C ATOM 750 O ARG A 51 1.723 7.689 4.894 1.00 0.00 O ATOM 751 CB ARG A 51 0.210 6.168 6.837 1.00 0.00 C ATOM 752 CG ARG A 51 0.715 5.286 5.705 1.00 0.00 C ATOM 753 CD ARG A 51 2.219 5.072 5.792 1.00 0.00 C ATOM 754 NE ARG A 51 2.773 4.560 4.542 1.00 0.00 N ATOM 755 CZ ARG A 51 4.075 4.519 4.270 1.00 0.00 C ATOM 756 NH1 ARG A 51 4.959 4.958 5.157 1.00 0.00 N ATOM 757 NH2 ARG A 51 4.495 4.037 3.108 1.00 0.00 N ATOM 0 H ARG A 51 -1.242 6.799 4.794 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.445 8.177 7.264 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.972 6.218 7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.670 5.704 7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.207 4.322 5.739 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.467 5.744 4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.705 6.014 6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.439 4.373 6.599 1.00 0.00 H new ATOM 0 HE ARG A 51 2.124 4.213 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.642 5.329 6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.956 4.924 4.943 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.820 3.698 2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.493 4.006 2.900 1.00 0.00 H new ATOM 771 N ARG A 52 1.384 9.465 6.246 1.00 0.00 N ATOM 772 CA ARG A 52 2.533 10.224 5.751 1.00 0.00 C ATOM 773 C ARG A 52 2.709 10.058 4.245 1.00 0.00 C ATOM 774 O ARG A 52 3.559 9.293 3.790 1.00 0.00 O ATOM 775 CB ARG A 52 3.807 9.782 6.475 1.00 0.00 C ATOM 776 CG ARG A 52 3.637 9.647 7.979 1.00 0.00 C ATOM 777 CD ARG A 52 4.820 8.932 8.611 1.00 0.00 C ATOM 778 NE ARG A 52 5.824 9.871 9.108 1.00 0.00 N ATOM 779 CZ ARG A 52 5.715 10.533 10.257 1.00 0.00 C ATOM 780 NH1 ARG A 52 4.648 10.364 11.031 1.00 0.00 N ATOM 781 NH2 ARG A 52 6.673 11.369 10.635 1.00 0.00 N ATOM 0 H ARG A 52 0.852 9.940 6.975 1.00 0.00 H new ATOM 0 HA ARG A 52 2.346 11.279 5.954 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.133 8.825 6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.599 10.502 6.271 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.528 10.636 8.424 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.721 9.098 8.195 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.470 8.307 9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.276 8.268 7.877 1.00 0.00 H new ATOM 0 HE ARG A 52 6.657 10.028 8.541 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.907 9.724 10.745 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.570 10.874 11.911 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.494 11.505 10.045 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.589 11.876 11.516 1.00 0.00 H new ATOM 795 N ILE A 53 1.896 10.771 3.476 1.00 0.00 N ATOM 796 CA ILE A 53 1.961 10.696 2.023 1.00 0.00 C ATOM 797 C ILE A 53 3.374 10.922 1.508 1.00 0.00 C ATOM 798 O ILE A 53 4.233 11.432 2.226 1.00 0.00 O ATOM 799 CB ILE A 53 1.019 11.719 1.359 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.266 13.119 1.918 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.424 11.296 1.560 1.00 0.00 C ATOM 802 CD1 ILE A 53 0.751 14.228 1.027 1.00 0.00 C ATOM 0 H ILE A 53 1.184 11.408 3.835 1.00 0.00 H new ATOM 0 HA ILE A 53 1.642 9.688 1.757 1.00 0.00 H new ATOM 0 HB ILE A 53 1.224 11.749 0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.791 13.200 2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.336 13.256 2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.085 12.023 1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.582 10.316 1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.643 11.245 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.962 15.193 1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.245 14.174 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.325 14.117 0.893 1.00 0.00 H new ATOM 814 N PRO A 54 3.624 10.532 0.248 1.00 0.00 N ATOM 815 CA PRO A 54 4.936 10.675 -0.404 1.00 0.00 C ATOM 816 C PRO A 54 5.432 12.120 -0.446 1.00 0.00 C ATOM 817 O PRO A 54 5.586 12.702 -1.520 1.00 0.00 O ATOM 818 CB PRO A 54 4.671 10.165 -1.828 1.00 0.00 C ATOM 819 CG PRO A 54 3.197 10.277 -1.992 1.00 0.00 C ATOM 820 CD PRO A 54 2.646 9.907 -0.659 1.00 0.00 C ATOM 0 HA PRO A 54 5.713 10.132 0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.200 10.764 -2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.007 9.136 -1.951 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.905 11.288 -2.276 1.00 0.00 H new ATOM 0 HG3 PRO A 54 2.832 9.609 -2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.640 10.297 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.592 8.827 -0.523 1.00 0.00 H new ATOM 828 N LEU A 55 5.681 12.694 0.725 1.00 0.00 N ATOM 829 CA LEU A 55 6.161 14.068 0.810 1.00 0.00 C ATOM 830 C LEU A 55 7.047 14.280 2.038 1.00 0.00 C ATOM 831 O LEU A 55 8.003 15.053 1.993 1.00 0.00 O ATOM 832 CB LEU A 55 4.980 15.036 0.847 1.00 0.00 C ATOM 833 CG LEU A 55 5.358 16.509 1.024 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.254 17.252 -0.299 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.479 17.165 2.079 1.00 0.00 C ATOM 0 H LEU A 55 5.559 12.231 1.626 1.00 0.00 H new ATOM 0 HA LEU A 55 6.764 14.264 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.413 14.930 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.317 14.746 1.662 1.00 0.00 H new ATOM 0 HG LEU A 55 6.393 16.558 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.527 18.297 -0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.930 16.799 -1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.231 17.193 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.763 18.211 2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.435 17.103 1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.608 16.651 3.031 1.00 0.00 H new ATOM 847 N TYR A 56 6.721 13.601 3.132 1.00 0.00 N ATOM 848 CA TYR A 56 7.487 13.732 4.369 1.00 0.00 C ATOM 849 C TYR A 56 8.436 12.553 4.557 1.00 0.00 C ATOM 850 O TYR A 56 9.611 12.739 4.873 1.00 0.00 O ATOM 851 CB TYR A 56 6.552 13.844 5.579 1.00 0.00 C ATOM 852 CG TYR A 56 5.141 14.255 5.226 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.225 13.318 4.774 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.730 15.576 5.337 1.00 0.00 C ATOM 855 CE1 TYR A 56 2.938 13.682 4.442 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.441 15.950 5.009 1.00 0.00 C ATOM 857 CZ TYR A 56 2.549 14.999 4.562 1.00 0.00 C ATOM 858 OH TYR A 56 1.264 15.366 4.233 1.00 0.00 O ATOM 0 H TYR A 56 5.934 12.955 3.189 1.00 0.00 H new ATOM 0 HA TYR A 56 8.078 14.644 4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.522 12.883 6.093 1.00 0.00 H new ATOM 0 HB3 TYR A 56 6.966 14.568 6.280 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.525 12.285 4.680 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.428 16.323 5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.238 12.939 4.090 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.134 16.981 5.102 1.00 0.00 H new ATOM 0 HH TYR A 56 1.152 16.329 4.375 1.00 0.00 H new ATOM 868 N TYR A 57 7.926 11.342 4.360 1.00 0.00 N ATOM 869 CA TYR A 57 8.746 10.145 4.514 1.00 0.00 C ATOM 870 C TYR A 57 9.602 9.918 3.272 1.00 0.00 C ATOM 871 O TYR A 57 9.184 10.226 2.157 1.00 0.00 O ATOM 872 CB TYR A 57 7.868 8.915 4.780 1.00 0.00 C ATOM 873 CG TYR A 57 7.242 8.326 3.535 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.118 8.900 2.963 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.783 7.196 2.932 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.546 8.367 1.825 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.216 6.657 1.793 1.00 0.00 C ATOM 878 CZ TYR A 57 6.098 7.246 1.243 1.00 0.00 C ATOM 879 OH TYR A 57 5.535 6.714 0.106 1.00 0.00 O ATOM 0 H TYR A 57 6.957 11.163 4.096 1.00 0.00 H new ATOM 0 HA TYR A 57 9.404 10.294 5.370 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.471 8.149 5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.077 9.190 5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.682 9.779 3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.660 6.733 3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.670 8.827 1.393 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.647 5.778 1.336 1.00 0.00 H new ATOM 0 HH TYR A 57 6.193 6.723 -0.620 1.00 0.00 H new ATOM 889 N PRO A 58 10.812 9.362 3.444 1.00 0.00 N ATOM 890 CA PRO A 58 11.711 9.085 2.324 1.00 0.00 C ATOM 891 C PRO A 58 11.032 8.217 1.273 1.00 0.00 C ATOM 892 O PRO A 58 10.800 7.030 1.497 1.00 0.00 O ATOM 893 CB PRO A 58 12.889 8.336 2.966 1.00 0.00 C ATOM 894 CG PRO A 58 12.406 7.918 4.316 1.00 0.00 C ATOM 895 CD PRO A 58 11.391 8.944 4.728 1.00 0.00 C ATOM 0 HA PRO A 58 12.019 9.994 1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.178 7.472 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.767 8.978 3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.963 6.923 4.281 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.229 7.875 5.029 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.637 8.523 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.851 9.779 5.255 1.00 0.00 H new ATOM 903 N ASN A 59 10.700 8.826 0.134 1.00 0.00 N ATOM 904 CA ASN A 59 10.029 8.122 -0.960 1.00 0.00 C ATOM 905 C ASN A 59 10.575 6.705 -1.134 1.00 0.00 C ATOM 906 O ASN A 59 11.568 6.489 -1.829 1.00 0.00 O ATOM 907 CB ASN A 59 10.179 8.908 -2.264 1.00 0.00 C ATOM 908 CG ASN A 59 9.796 10.367 -2.110 1.00 0.00 C ATOM 909 OD1 ASN A 59 10.465 11.256 -2.639 1.00 0.00 O ATOM 910 ND2 ASN A 59 8.714 10.625 -1.381 1.00 0.00 N ATOM 0 H ASN A 59 10.886 9.811 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 59 8.972 8.044 -0.707 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.211 8.841 -2.608 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.556 8.451 -3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.410 11.589 -1.243 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.188 9.859 -0.960 1.00 0.00 H new ATOM 917 N ALA A 60 9.917 5.748 -0.489 1.00 0.00 N ATOM 918 CA ALA A 60 10.326 4.351 -0.555 1.00 0.00 C ATOM 919 C ALA A 60 10.003 3.748 -1.918 1.00 0.00 C ATOM 920 O ALA A 60 10.902 3.438 -2.698 1.00 0.00 O ATOM 921 CB ALA A 60 9.654 3.553 0.554 1.00 0.00 C ATOM 0 H ALA A 60 9.093 5.917 0.089 1.00 0.00 H new ATOM 0 HA ALA A 60 11.406 4.306 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.968 2.511 0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.941 3.963 1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.572 3.613 0.441 1.00 0.00 H new ATOM 927 N GLY A 61 8.714 3.585 -2.198 1.00 0.00 N ATOM 928 CA GLY A 61 8.301 3.021 -3.469 1.00 0.00 C ATOM 929 C GLY A 61 6.912 2.417 -3.417 1.00 0.00 C ATOM 930 O GLY A 61 6.679 1.334 -3.953 1.00 0.00 O ATOM 0 H GLY A 61 7.950 3.833 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.326 3.799 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.015 2.255 -3.771 1.00 0.00 H new ATOM 934 N LEU A 62 5.982 3.119 -2.774 1.00 0.00 N ATOM 935 CA LEU A 62 4.610 2.640 -2.663 1.00 0.00 C ATOM 936 C LEU A 62 3.985 2.485 -4.045 1.00 0.00 C ATOM 937 O LEU A 62 3.981 3.420 -4.845 1.00 0.00 O ATOM 938 CB LEU A 62 3.774 3.603 -1.815 1.00 0.00 C ATOM 939 CG LEU A 62 4.451 4.099 -0.534 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.486 4.937 0.291 1.00 0.00 C ATOM 941 CD2 LEU A 62 4.975 2.928 0.283 1.00 0.00 C ATOM 0 H LEU A 62 6.154 4.018 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 62 4.626 1.666 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.512 4.467 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.841 3.108 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 62 5.297 4.726 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.985 5.280 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.161 5.798 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.619 4.334 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.452 3.301 1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.147 2.273 0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.702 2.369 -0.307 1.00 0.00 H new ATOM 953 N THR A 63 3.465 1.295 -4.323 1.00 0.00 N ATOM 954 CA THR A 63 2.846 1.016 -5.613 1.00 0.00 C ATOM 955 C THR A 63 1.425 1.569 -5.672 1.00 0.00 C ATOM 956 O THR A 63 0.450 0.815 -5.663 1.00 0.00 O ATOM 957 CB THR A 63 2.839 -0.492 -5.886 1.00 0.00 C ATOM 958 OG1 THR A 63 3.144 -1.219 -4.709 1.00 0.00 O ATOM 959 CG2 THR A 63 3.830 -0.909 -6.953 1.00 0.00 C ATOM 0 H THR A 63 3.460 0.509 -3.673 1.00 0.00 H new ATOM 0 HA THR A 63 3.436 1.512 -6.384 1.00 0.00 H new ATOM 0 HB THR A 63 1.832 -0.717 -6.237 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.132 -2.179 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.775 -1.988 -7.099 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.591 -0.404 -7.889 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.838 -0.636 -6.640 1.00 0.00 H new ATOM 967 N ARG A 64 1.314 2.892 -5.735 1.00 0.00 N ATOM 968 CA ARG A 64 0.017 3.553 -5.800 1.00 0.00 C ATOM 969 C ARG A 64 -0.852 3.179 -4.600 1.00 0.00 C ATOM 970 O ARG A 64 -0.838 3.870 -3.582 1.00 0.00 O ATOM 971 CB ARG A 64 -0.696 3.196 -7.108 1.00 0.00 C ATOM 972 CG ARG A 64 -0.291 4.074 -8.282 1.00 0.00 C ATOM 973 CD ARG A 64 1.022 3.612 -8.893 1.00 0.00 C ATOM 974 NE ARG A 64 1.525 4.557 -9.888 1.00 0.00 N ATOM 975 CZ ARG A 64 1.019 4.684 -11.112 1.00 0.00 C ATOM 976 NH1 ARG A 64 -0.004 3.930 -11.497 1.00 0.00 N ATOM 977 NH2 ARG A 64 1.535 5.568 -11.955 1.00 0.00 N ATOM 0 H ARG A 64 2.111 3.529 -5.742 1.00 0.00 H new ATOM 0 HA ARG A 64 0.184 4.630 -5.772 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.486 2.155 -7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.773 3.277 -6.959 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.074 4.054 -9.040 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.196 5.108 -7.949 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.764 3.486 -8.105 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.882 2.636 -9.358 1.00 0.00 H new ATOM 0 HE ARG A 64 2.310 5.154 -9.629 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.406 3.249 -10.853 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.388 4.032 -12.437 1.00 0.00 H new ATOM 0 HH21 ARG A 64 2.320 6.151 -11.665 1.00 0.00 H new ATOM 0 HH22 ARG A 64 1.147 5.665 -12.893 1.00 0.00 H new ATOM 991 N ASN A 65 -1.607 2.088 -4.721 1.00 0.00 N ATOM 992 CA ASN A 65 -2.475 1.637 -3.638 1.00 0.00 C ATOM 993 C ASN A 65 -2.351 0.133 -3.416 1.00 0.00 C ATOM 994 O ASN A 65 -3.207 -0.480 -2.776 1.00 0.00 O ATOM 995 CB ASN A 65 -3.933 2.008 -3.939 1.00 0.00 C ATOM 996 CG ASN A 65 -4.631 1.007 -4.841 1.00 0.00 C ATOM 997 OD1 ASN A 65 -5.345 0.122 -4.370 1.00 0.00 O ATOM 998 ND2 ASN A 65 -4.428 1.142 -6.145 1.00 0.00 N ATOM 0 H ASN A 65 -1.634 1.503 -5.556 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.159 2.139 -2.724 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.482 2.086 -3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.961 2.991 -4.408 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.872 0.498 -6.800 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.828 1.890 -6.493 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.288 -0.461 -3.947 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.069 -1.892 -3.800 1.00 0.00 C ATOM 1007 C TYR A 66 -0.932 -2.269 -2.331 1.00 0.00 C ATOM 1008 O TYR A 66 0.068 -1.939 -1.694 1.00 0.00 O ATOM 1009 CB TYR A 66 0.176 -2.320 -4.582 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.043 -2.396 -6.081 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.218 -1.928 -6.658 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.926 -2.938 -6.918 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.422 -1.997 -8.021 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.727 -3.009 -8.284 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.447 -2.539 -8.831 1.00 0.00 C ATOM 1016 OH TYR A 66 -0.647 -2.610 -10.190 1.00 0.00 O ATOM 0 H TYR A 66 -0.568 0.026 -4.481 1.00 0.00 H new ATOM 0 HA TYR A 66 -1.934 -2.417 -4.206 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.983 -1.617 -4.377 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.504 -3.295 -4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.985 -1.503 -6.028 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.848 -3.309 -6.495 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.341 -1.628 -8.451 1.00 0.00 H new ATOM 0 HE2 TYR A 66 1.490 -3.432 -8.921 1.00 0.00 H new ATOM 0 HH TYR A 66 0.136 -3.017 -10.615 1.00 0.00 H new ATOM 1026 N CYS A 67 -1.953 -2.948 -1.796 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.956 -3.363 -0.392 1.00 0.00 C ATOM 1028 C CYS A 67 -0.545 -3.662 0.103 1.00 0.00 C ATOM 1029 O CYS A 67 0.164 -4.494 -0.461 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.885 -4.573 -0.186 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.078 -6.207 -0.307 1.00 0.00 S ATOM 0 H CYS A 67 -2.787 -3.221 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.340 -2.534 0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.352 -4.489 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.685 -4.526 -0.925 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.144 -2.954 1.146 1.00 0.00 N ATOM 1037 CA ARG A 68 1.191 -3.121 1.716 1.00 0.00 C ATOM 1038 C ARG A 68 1.285 -2.495 3.105 1.00 0.00 C ATOM 1039 O ARG A 68 0.299 -1.987 3.640 1.00 0.00 O ATOM 1040 CB ARG A 68 2.235 -2.478 0.797 1.00 0.00 C ATOM 1041 CG ARG A 68 2.813 -3.431 -0.241 1.00 0.00 C ATOM 1042 CD ARG A 68 2.675 -2.875 -1.653 1.00 0.00 C ATOM 1043 NE ARG A 68 3.957 -2.835 -2.353 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.481 -3.869 -3.007 1.00 0.00 C ATOM 1045 NH1 ARG A 68 3.843 -5.033 -3.046 1.00 0.00 N ATOM 1046 NH2 ARG A 68 5.650 -3.742 -3.620 1.00 0.00 N ATOM 0 H ARG A 68 -0.720 -2.257 1.618 1.00 0.00 H new ATOM 0 HA ARG A 68 1.384 -4.190 1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.781 -1.630 0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 68 3.048 -2.084 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.865 -3.613 -0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.303 -4.392 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.973 -3.489 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.255 -1.870 -1.608 1.00 0.00 H new ATOM 0 HE ARG A 68 4.483 -1.961 -2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 68 2.946 -5.139 -2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 68 4.250 -5.821 -3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.147 -2.852 -3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.052 -4.534 -4.121 1.00 0.00 H new ATOM 1060 N ASN A 69 2.486 -2.532 3.675 1.00 0.00 N ATOM 1061 CA ASN A 69 2.729 -1.965 4.997 1.00 0.00 C ATOM 1062 C ASN A 69 4.112 -1.315 5.052 1.00 0.00 C ATOM 1063 O ASN A 69 5.087 -1.873 4.549 1.00 0.00 O ATOM 1064 CB ASN A 69 2.616 -3.047 6.074 1.00 0.00 C ATOM 1065 CG ASN A 69 3.403 -4.299 5.730 1.00 0.00 C ATOM 1066 OD1 ASN A 69 3.133 -5.385 6.449 1.00 0.00 O flip ATOM 1067 ND2 ASN A 69 4.242 -4.289 4.832 1.00 0.00 N flip ATOM 0 H ASN A 69 3.308 -2.950 3.240 1.00 0.00 H new ATOM 0 HA ASN A 69 1.974 -1.202 5.187 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.973 -2.648 7.023 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.567 -3.308 6.212 1.00 0.00 H new ATOM 0 HD21 ASN A 69 4.416 -3.432 4.306 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.764 -5.137 4.612 1.00 0.00 H new ATOM 1074 N PRO A 70 4.219 -0.122 5.664 1.00 0.00 N ATOM 1075 CA PRO A 70 5.494 0.595 5.776 1.00 0.00 C ATOM 1076 C PRO A 70 6.529 -0.194 6.570 1.00 0.00 C ATOM 1077 O PRO A 70 7.729 -0.099 6.313 1.00 0.00 O ATOM 1078 CB PRO A 70 5.125 1.890 6.512 1.00 0.00 C ATOM 1079 CG PRO A 70 3.829 1.597 7.185 1.00 0.00 C ATOM 1080 CD PRO A 70 3.115 0.621 6.294 1.00 0.00 C ATOM 0 HA PRO A 70 5.949 0.766 4.800 1.00 0.00 H new ATOM 0 HB2 PRO A 70 5.892 2.164 7.236 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.029 2.725 5.818 1.00 0.00 H new ATOM 0 HG2 PRO A 70 3.990 1.175 8.177 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.243 2.506 7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.458 -0.038 6.862 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.496 1.128 5.554 1.00 0.00 H new ATOM 1088 N ASP A 71 6.055 -0.974 7.535 1.00 0.00 N ATOM 1089 CA ASP A 71 6.935 -1.785 8.367 1.00 0.00 C ATOM 1090 C ASP A 71 6.837 -3.264 7.969 1.00 0.00 C ATOM 1091 O ASP A 71 6.977 -3.599 6.793 1.00 0.00 O ATOM 1092 CB ASP A 71 6.590 -1.584 9.846 1.00 0.00 C ATOM 1093 CG ASP A 71 6.511 -0.118 10.227 1.00 0.00 C ATOM 1094 OD1 ASP A 71 7.076 0.717 9.492 1.00 0.00 O ATOM 1095 OD2 ASP A 71 5.883 0.193 11.262 1.00 0.00 O ATOM 0 H ASP A 71 5.064 -1.062 7.760 1.00 0.00 H new ATOM 0 HA ASP A 71 7.966 -1.466 8.211 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.636 -2.065 10.062 1.00 0.00 H new ATOM 0 HB3 ASP A 71 7.342 -2.077 10.462 1.00 0.00 H new ATOM 1100 N ALA A 72 6.596 -4.146 8.940 1.00 0.00 N ATOM 1101 CA ALA A 72 6.485 -5.571 8.658 1.00 0.00 C ATOM 1102 C ALA A 72 5.693 -6.287 9.746 1.00 0.00 C ATOM 1103 O ALA A 72 6.143 -6.391 10.888 1.00 0.00 O ATOM 1104 CB ALA A 72 7.867 -6.189 8.517 1.00 0.00 C ATOM 0 H ALA A 72 6.475 -3.897 9.922 1.00 0.00 H new ATOM 0 HA ALA A 72 5.947 -5.689 7.717 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.770 -7.254 8.306 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.400 -5.705 7.699 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.423 -6.052 9.444 1.00 0.00 H new ATOM 1110 N GLU A 73 4.514 -6.781 9.384 1.00 0.00 N ATOM 1111 CA GLU A 73 3.660 -7.489 10.330 1.00 0.00 C ATOM 1112 C GLU A 73 2.616 -8.326 9.598 1.00 0.00 C ATOM 1113 O GLU A 73 1.490 -7.876 9.383 1.00 0.00 O ATOM 1114 CB GLU A 73 2.968 -6.499 11.267 1.00 0.00 C ATOM 1115 CG GLU A 73 2.523 -7.119 12.581 1.00 0.00 C ATOM 1116 CD GLU A 73 2.691 -6.176 13.757 1.00 0.00 C ATOM 1117 OE1 GLU A 73 3.585 -5.307 13.698 1.00 0.00 O ATOM 1118 OE2 GLU A 73 1.928 -6.309 14.737 1.00 0.00 O ATOM 0 H GLU A 73 4.128 -6.704 8.443 1.00 0.00 H new ATOM 0 HA GLU A 73 4.289 -8.156 10.919 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.647 -5.673 11.476 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.100 -6.078 10.761 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.477 -7.414 12.503 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.098 -8.027 12.763 1.00 0.00 H new ATOM 1125 N ILE A 74 3.001 -9.545 9.218 1.00 0.00 N ATOM 1126 CA ILE A 74 2.107 -10.460 8.506 1.00 0.00 C ATOM 1127 C ILE A 74 1.241 -9.712 7.480 1.00 0.00 C ATOM 1128 O ILE A 74 1.760 -9.213 6.481 1.00 0.00 O ATOM 1129 CB ILE A 74 1.218 -11.261 9.487 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.699 -10.360 10.619 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.996 -12.440 10.050 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.085 -11.106 11.680 1.00 0.00 C ATOM 0 H ILE A 74 3.932 -9.924 9.393 1.00 0.00 H new ATOM 0 HA ILE A 74 2.736 -11.168 7.966 1.00 0.00 H new ATOM 0 HB ILE A 74 0.354 -11.640 8.941 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.545 -9.859 11.090 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.066 -9.582 10.191 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.363 -12.998 10.739 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.308 -13.093 9.235 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.876 -12.076 10.580 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.419 -10.406 12.446 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -0.951 -11.584 11.223 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.551 -11.865 12.135 1.00 0.00 H new ATOM 1144 N ARG A 75 -0.064 -9.620 7.727 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.961 -8.917 6.825 1.00 0.00 C ATOM 1146 C ARG A 75 -0.710 -7.414 6.910 1.00 0.00 C ATOM 1147 O ARG A 75 -0.724 -6.843 7.999 1.00 0.00 O ATOM 1148 CB ARG A 75 -2.417 -9.221 7.195 1.00 0.00 C ATOM 1149 CG ARG A 75 -3.120 -10.155 6.224 1.00 0.00 C ATOM 1150 CD ARG A 75 -4.614 -9.881 6.188 1.00 0.00 C ATOM 1151 NE ARG A 75 -5.360 -10.959 5.548 1.00 0.00 N ATOM 1152 CZ ARG A 75 -6.689 -11.052 5.554 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -7.421 -10.158 6.204 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -7.285 -12.047 4.913 1.00 0.00 N ATOM 0 H ARG A 75 -0.520 -10.025 8.545 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.774 -9.253 5.805 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -2.443 -9.663 8.191 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -2.971 -8.284 7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.700 -10.031 5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.944 -11.190 6.517 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.980 -9.743 7.205 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.797 -8.949 5.654 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.832 -11.686 5.066 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.967 -9.393 6.703 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.438 -10.235 6.205 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.726 -12.741 4.416 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.302 -12.119 4.917 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.479 -6.742 5.768 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.235 -5.300 5.756 1.00 0.00 C ATOM 1170 C PRO A 76 -1.361 -4.538 6.444 1.00 0.00 C ATOM 1171 O PRO A 76 -2.257 -5.145 7.030 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.162 -4.944 4.264 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.735 -6.121 3.550 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.449 -7.313 4.416 1.00 0.00 C ATOM 0 HA PRO A 76 0.672 -5.031 6.297 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.729 -4.038 4.048 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.866 -4.758 3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.807 -5.999 3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.283 -6.237 2.565 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.198 -8.095 4.290 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.519 -7.758 4.186 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.311 -3.214 6.385 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.337 -2.397 7.026 1.00 0.00 C ATOM 1184 C TRP A 77 -2.587 -1.108 6.257 1.00 0.00 C ATOM 1185 O TRP A 77 -1.792 -0.169 6.307 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.956 -2.092 8.482 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.565 -2.524 8.855 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.123 -3.803 9.057 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.562 -1.670 9.078 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.212 -3.792 9.383 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.654 -2.496 9.404 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.757 -0.286 9.031 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.920 -1.984 9.681 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 2.012 0.221 9.307 1.00 0.00 C ATOM 1195 CH2 TRP A 77 3.080 -0.627 9.628 1.00 0.00 C ATOM 0 H TRP A 77 -0.581 -2.686 5.906 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.264 -2.970 7.022 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.051 -1.020 8.654 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.668 -2.585 9.144 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.733 -4.690 8.973 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.781 -4.616 9.578 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.060 0.375 8.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.745 -2.635 9.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 2.172 1.289 9.275 1.00 0.00 H new ATOM 0 HH2 TRP A 77 4.050 -0.200 9.838 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.715 -1.077 5.556 1.00 0.00 N ATOM 1207 CA CYS A 78 -4.112 0.085 4.775 1.00 0.00 C ATOM 1208 C CYS A 78 -5.616 0.300 4.893 1.00 0.00 C ATOM 1209 O CYS A 78 -6.306 -0.451 5.582 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.715 -0.077 3.301 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.234 -1.768 2.818 1.00 0.00 S ATOM 0 H CYS A 78 -4.376 -1.853 5.514 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.591 0.957 5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -4.551 0.239 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -2.885 0.596 3.087 1.00 0.00 H new ATOM 1216 N TYR A 79 -6.121 1.330 4.228 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.543 1.640 4.271 1.00 0.00 C ATOM 1218 C TYR A 79 -8.289 0.919 3.142 1.00 0.00 C ATOM 1219 O TYR A 79 -7.964 -0.223 2.819 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.744 3.156 4.190 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.809 3.950 5.085 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -6.117 3.345 6.132 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.620 5.311 4.880 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.269 4.075 6.944 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -5.776 6.045 5.688 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.102 5.424 6.717 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.258 6.154 7.524 1.00 0.00 O ATOM 0 H TYR A 79 -5.567 1.965 3.653 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.957 1.286 5.215 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -7.602 3.477 3.158 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.774 3.391 4.458 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -6.245 2.288 6.312 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.143 5.803 4.074 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.740 3.591 7.752 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -5.644 7.103 5.514 1.00 0.00 H new ATOM 0 HH TYR A 79 -4.383 7.110 7.348 1.00 0.00 H new ATOM 1237 N THR A 80 -9.289 1.574 2.551 1.00 0.00 N ATOM 1238 CA THR A 80 -10.055 0.964 1.470 1.00 0.00 C ATOM 1239 C THR A 80 -10.627 2.023 0.533 1.00 0.00 C ATOM 1240 O THR A 80 -10.445 3.221 0.744 1.00 0.00 O ATOM 1241 CB THR A 80 -11.189 0.113 2.036 1.00 0.00 C ATOM 1242 OG1 THR A 80 -12.258 0.930 2.472 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.767 -0.755 3.203 1.00 0.00 C ATOM 0 H THR A 80 -9.584 2.518 2.801 1.00 0.00 H new ATOM 0 HA THR A 80 -9.377 0.329 0.900 1.00 0.00 H new ATOM 0 HB THR A 80 -11.496 -0.537 1.217 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.912 1.640 3.052 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.622 -1.332 3.555 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.977 -1.435 2.884 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.398 -0.124 4.011 1.00 0.00 H new ATOM 1251 N MET A 81 -11.324 1.564 -0.501 1.00 0.00 N ATOM 1252 CA MET A 81 -11.933 2.460 -1.476 1.00 0.00 C ATOM 1253 C MET A 81 -13.296 2.945 -0.988 1.00 0.00 C ATOM 1254 O MET A 81 -13.769 4.009 -1.389 1.00 0.00 O ATOM 1255 CB MET A 81 -12.082 1.750 -2.824 1.00 0.00 C ATOM 1256 CG MET A 81 -11.796 2.643 -4.019 1.00 0.00 C ATOM 1257 SD MET A 81 -10.139 2.400 -4.689 1.00 0.00 S ATOM 1258 CE MET A 81 -9.219 3.625 -3.761 1.00 0.00 C ATOM 0 H MET A 81 -11.481 0.573 -0.685 1.00 0.00 H new ATOM 0 HA MET A 81 -11.282 3.326 -1.599 1.00 0.00 H new ATOM 0 HB2 MET A 81 -11.407 0.895 -2.851 1.00 0.00 H new ATOM 0 HB3 MET A 81 -13.096 1.359 -2.908 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.531 2.446 -4.799 1.00 0.00 H new ATOM 0 HG3 MET A 81 -11.915 3.686 -3.725 1.00 0.00 H new ATOM 0 HE1 MET A 81 -8.202 3.686 -4.148 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.704 4.596 -3.860 1.00 0.00 H new ATOM 0 HE3 MET A 81 -9.191 3.339 -2.710 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.920 2.158 -0.116 1.00 0.00 N ATOM 1269 CA ASP A 82 -15.222 2.501 0.434 1.00 0.00 C ATOM 1270 C ASP A 82 -15.076 3.484 1.595 1.00 0.00 C ATOM 1271 O ASP A 82 -14.446 3.169 2.604 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.944 1.239 0.912 1.00 0.00 C ATOM 1273 CG ASP A 82 -16.164 0.241 -0.208 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -16.854 0.591 -1.189 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -15.646 -0.891 -0.104 1.00 0.00 O ATOM 0 H ASP A 82 -13.540 1.275 0.224 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.810 2.974 -0.352 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.362 0.769 1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -16.906 1.515 1.343 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.656 4.689 1.470 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.581 5.714 2.518 1.00 0.00 C ATOM 1282 C PRO A 83 -16.388 5.339 3.762 1.00 0.00 C ATOM 1283 O PRO A 83 -17.265 6.087 4.194 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.180 6.952 1.846 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.078 6.409 0.791 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.425 5.150 0.299 1.00 0.00 C ATOM 0 HA PRO A 83 -14.561 5.856 2.875 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -16.732 7.563 2.560 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.403 7.586 1.418 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.070 6.203 1.192 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.204 7.126 -0.020 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.162 4.411 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.779 5.340 -0.558 1.00 0.00 H new ATOM 1294 N SER A 84 -16.080 4.179 4.335 1.00 0.00 N ATOM 1295 CA SER A 84 -16.770 3.705 5.529 1.00 0.00 C ATOM 1296 C SER A 84 -15.943 2.639 6.242 1.00 0.00 C ATOM 1297 O SER A 84 -16.488 1.748 6.893 1.00 0.00 O ATOM 1298 CB SER A 84 -18.144 3.142 5.161 1.00 0.00 C ATOM 1299 OG SER A 84 -18.850 2.725 6.316 1.00 0.00 O ATOM 0 H SER A 84 -15.355 3.549 3.990 1.00 0.00 H new ATOM 0 HA SER A 84 -16.903 4.550 6.204 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.721 3.900 4.632 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.025 2.299 4.480 1.00 0.00 H new ATOM 0 HG SER A 84 -18.262 2.181 6.880 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.625 2.734 6.106 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.717 1.775 6.729 1.00 0.00 C ATOM 1307 C VAL A 85 -12.628 2.486 7.517 1.00 0.00 C ATOM 1308 O VAL A 85 -12.554 2.368 8.741 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.043 0.867 5.684 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.557 -0.422 6.325 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -13.990 0.575 4.534 1.00 0.00 C ATOM 0 H VAL A 85 -14.160 3.466 5.569 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.324 1.165 7.399 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.177 1.394 5.283 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.084 -1.049 5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.834 -0.189 7.107 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.403 -0.954 6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.493 -0.068 3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.880 0.073 4.914 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.278 1.510 4.054 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.774 3.213 6.796 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.662 3.943 7.401 1.00 0.00 C ATOM 1323 C ARG A 86 -9.458 3.027 7.610 1.00 0.00 C ATOM 1324 O ARG A 86 -8.322 3.493 7.679 1.00 0.00 O ATOM 1325 CB ARG A 86 -11.076 4.579 8.733 1.00 0.00 C ATOM 1326 CG ARG A 86 -10.195 5.745 9.150 1.00 0.00 C ATOM 1327 CD ARG A 86 -9.150 5.317 10.168 1.00 0.00 C ATOM 1328 NE ARG A 86 -8.384 6.452 10.678 1.00 0.00 N ATOM 1329 CZ ARG A 86 -7.383 7.028 10.018 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -7.022 6.579 8.822 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -6.740 8.056 10.554 1.00 0.00 N ATOM 0 H ARG A 86 -11.833 3.312 5.783 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.380 4.739 6.712 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -12.108 4.923 8.657 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -11.050 3.818 9.513 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -9.700 6.161 8.272 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -10.813 6.537 9.573 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -9.640 4.808 10.998 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -8.471 4.598 9.710 1.00 0.00 H new ATOM 0 HE ARG A 86 -8.632 6.825 11.595 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -7.513 5.788 8.405 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -6.254 7.025 8.321 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -7.013 8.405 11.473 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -5.972 8.498 10.048 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.711 1.723 7.712 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.641 0.751 7.908 1.00 0.00 C ATOM 1347 C TRP A 87 -9.136 -0.667 7.606 1.00 0.00 C ATOM 1348 O TRP A 87 -10.261 -1.029 7.950 1.00 0.00 O ATOM 1349 CB TRP A 87 -8.085 0.873 9.335 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.717 -0.426 9.980 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.569 -1.398 10.414 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.396 -0.884 10.273 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.857 -2.438 10.957 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.519 -2.144 10.883 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -5.120 -0.350 10.077 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.414 -2.878 11.297 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -4.023 -1.080 10.490 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -4.176 -2.334 11.093 1.00 0.00 C ATOM 0 H TRP A 87 -10.646 1.318 7.662 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.830 0.961 7.211 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -7.203 1.514 9.312 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.827 1.374 9.957 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.646 -1.356 10.341 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.257 -3.290 11.351 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.994 0.616 9.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.529 -3.845 11.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.031 -0.677 10.346 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.299 -2.883 11.403 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.287 -1.455 6.956 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.626 -2.830 6.592 1.00 0.00 C ATOM 1371 C GLU A 88 -7.365 -3.627 6.278 1.00 0.00 C ATOM 1372 O GLU A 88 -6.330 -3.058 5.933 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.559 -2.836 5.385 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.653 -3.886 5.470 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.884 -3.389 6.204 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -11.742 -2.930 7.356 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -12.989 -3.462 5.626 1.00 0.00 O ATOM 0 H GLU A 88 -7.353 -1.165 6.668 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.131 -3.297 7.437 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.018 -1.852 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.972 -3.007 4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.935 -4.194 4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -10.265 -4.770 5.977 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.461 -4.943 6.396 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.328 -5.820 6.119 1.00 0.00 C ATOM 1386 C TYR A 89 -6.323 -6.255 4.658 1.00 0.00 C ATOM 1387 O TYR A 89 -7.362 -6.257 4.003 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.385 -7.050 7.019 1.00 0.00 C ATOM 1389 CG TYR A 89 -6.141 -6.753 8.476 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.947 -5.856 9.162 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -5.106 -7.368 9.166 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.730 -5.582 10.495 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.880 -7.099 10.501 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.694 -6.206 11.162 1.00 0.00 C ATOM 1395 OH TYR A 89 -5.475 -5.935 12.493 1.00 0.00 O ATOM 0 H TYR A 89 -8.311 -5.429 6.682 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.412 -5.265 6.321 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.363 -7.520 6.913 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.645 -7.773 6.677 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.757 -5.365 8.643 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.467 -8.069 8.650 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.367 -4.883 11.016 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -4.070 -7.586 11.024 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.709 -6.457 12.811 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.155 -6.641 4.152 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.054 -7.095 2.770 1.00 0.00 C ATOM 1407 C CYS A 90 -5.450 -8.562 2.668 1.00 0.00 C ATOM 1408 O CYS A 90 -5.072 -9.372 3.512 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.639 -6.904 2.220 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.434 -7.484 0.501 1.00 0.00 S ATOM 0 H CYS A 90 -4.277 -6.649 4.671 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.737 -6.491 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.379 -5.847 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -2.935 -7.436 2.860 1.00 0.00 H new ATOM 1415 N ASN A 91 -6.212 -8.898 1.636 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.651 -10.271 1.438 1.00 0.00 C ATOM 1417 C ASN A 91 -5.434 -11.194 1.311 1.00 0.00 C ATOM 1418 O ASN A 91 -4.911 -11.412 0.221 1.00 0.00 O ATOM 1419 CB ASN A 91 -7.551 -10.356 0.212 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.954 -9.656 -0.985 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -7.207 -8.475 -1.213 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -6.153 -10.381 -1.750 1.00 0.00 N ATOM 0 H ASN A 91 -6.537 -8.241 0.926 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.231 -10.599 2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -7.729 -11.403 -0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.520 -9.913 0.443 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -5.715 -9.962 -2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -5.974 -11.358 -1.519 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.979 -11.697 2.458 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.807 -12.556 2.547 1.00 0.00 C ATOM 1431 C LEU A 92 -3.879 -13.425 3.809 1.00 0.00 C ATOM 1432 O LEU A 92 -3.853 -12.909 4.924 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.552 -11.678 2.610 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.730 -11.593 1.321 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.394 -10.661 0.319 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.315 -11.120 1.627 1.00 0.00 C ATOM 0 H LEU A 92 -5.421 -11.515 3.359 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.771 -13.206 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.852 -10.669 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -1.908 -12.055 3.405 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.679 -12.589 0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.793 -10.616 -0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.389 -11.035 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.477 -9.663 0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.258 -11.064 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.353 -10.134 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.164 -11.823 2.309 1.00 0.00 H new ATOM 1448 N THR A 93 -3.966 -14.734 3.632 1.00 0.00 N ATOM 1449 CA THR A 93 -4.043 -15.657 4.766 1.00 0.00 C ATOM 1450 C THR A 93 -3.128 -16.859 4.577 1.00 0.00 C ATOM 1451 O THR A 93 -2.738 -17.189 3.462 1.00 0.00 O ATOM 1452 CB THR A 93 -5.477 -16.142 4.976 1.00 0.00 C ATOM 1453 OG1 THR A 93 -5.954 -16.842 3.842 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.445 -15.024 5.282 1.00 0.00 C ATOM 0 H THR A 93 -3.985 -15.186 2.718 1.00 0.00 H new ATOM 0 HA THR A 93 -3.714 -15.106 5.647 1.00 0.00 H new ATOM 0 HB THR A 93 -5.430 -16.804 5.841 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.642 -16.308 3.393 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.445 -15.436 5.420 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.134 -14.513 6.193 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.456 -14.315 4.454 1.00 0.00 H new ATOM 1462 N ARG A 94 -2.790 -17.522 5.668 1.00 0.00 N ATOM 1463 CA ARG A 94 -1.924 -18.686 5.593 1.00 0.00 C ATOM 1464 C ARG A 94 -2.585 -19.786 4.765 1.00 0.00 C ATOM 1465 O ARG A 94 -3.603 -20.351 5.164 1.00 0.00 O ATOM 1466 CB ARG A 94 -1.612 -19.186 7.002 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.385 -18.531 7.613 1.00 0.00 C ATOM 1468 CD ARG A 94 -0.477 -18.471 9.131 1.00 0.00 C ATOM 1469 NE ARG A 94 0.368 -19.477 9.770 1.00 0.00 N ATOM 1470 CZ ARG A 94 0.010 -20.748 9.945 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -1.176 -21.174 9.529 1.00 0.00 N ATOM 1472 NH2 ARG A 94 0.840 -21.595 10.536 1.00 0.00 N ATOM 0 H ARG A 94 -3.098 -17.278 6.609 1.00 0.00 H new ATOM 0 HA ARG A 94 -0.991 -18.407 5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -2.473 -19.001 7.645 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -1.463 -20.265 6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 94 0.507 -19.087 7.324 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -0.274 -17.522 7.215 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -0.182 -17.479 9.473 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -1.512 -18.619 9.438 1.00 0.00 H new ATOM 0 HE ARG A 94 1.288 -19.189 10.102 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -1.819 -20.527 9.072 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -1.445 -22.148 9.666 1.00 0.00 H new ATOM 0 HH21 ARG A 94 1.753 -21.274 10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 94 0.566 -22.568 10.670 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.001 -20.076 3.603 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.538 -21.098 2.709 1.00 0.00 C ATOM 1488 C CYS A 95 -2.470 -22.480 3.357 1.00 0.00 C ATOM 1489 O CYS A 95 -1.524 -22.787 4.081 1.00 0.00 O ATOM 1490 CB CYS A 95 -1.778 -21.111 1.378 1.00 0.00 C ATOM 1491 SG CYS A 95 -1.434 -19.459 0.691 1.00 0.00 S ATOM 0 H CYS A 95 -1.157 -19.618 3.260 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.582 -20.853 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -0.833 -21.637 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -2.355 -21.681 0.650 1.00 0.00 H new