USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=28 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 45 MET CE :methyl -174:sc= -0.298 (180deg=-0.19) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -13.9! C(o=-14!,f=-20!) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 46 THR OG1 : rot 180:sc= 0.0212 USER MOD Set 3.1: A 40 GLN : amide:sc= -3.68 K(o=-13,f=-22!) USER MOD Set 3.2: A 48 HIS : no HE2:sc= -4.17 K(o=-13,f=-15!) USER MOD Set 3.3: A 81 MET CE :methyl -178:sc= -5.01 (180deg=-5.34) USER MOD Set 4.1: A 32 THR OG1 : rot 180:sc=-0.00524 USER MOD Set 4.2: A 91 ASN :FLIP amide:sc= -5.03! C(o=-8.6!,f=-5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -1.78 F(o=-4.8!,f=-1.8) USER MOD Single : A 25 SER OG : rot 72:sc= 0.477 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.77! USER MOD Single : A 31 SER OG : rot -63:sc= 0.938 USER MOD Single : A 33 THR OG1 : rot 145:sc= -0.769 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 38 THR OG1 : rot 160:sc= -0.887 USER MOD Single : A 41 SER OG : rot 180:sc= -0.727 USER MOD Single : A 43 SER OG : rot 24:sc= 0.00828 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 130:sc= -2.63 USER MOD Single : A 59 ASN : amide:sc= -0.433 X(o=-0.43,f=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 65 ASN : amide:sc= -0.124 K(o=-0.12,f=-3.6!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -7.11! C(o=-7.1!,f=-13!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 130:sc= -0.663 USER MOD Single : A 84 SER OG : rot 37:sc= 0.536 USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot -117:sc= -2.88! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.971 -15.148 1.697 1.00 0.00 N ATOM 236 CA ASP A 17 -7.799 -15.597 0.953 1.00 0.00 C ATOM 237 C ASP A 17 -6.656 -15.955 1.897 1.00 0.00 C ATOM 238 O ASP A 17 -6.554 -15.406 2.994 1.00 0.00 O ATOM 239 CB ASP A 17 -7.349 -14.518 -0.033 1.00 0.00 C ATOM 240 CG ASP A 17 -7.817 -14.797 -1.448 1.00 0.00 C ATOM 241 OD1 ASP A 17 -7.912 -15.985 -1.819 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.087 -13.826 -2.186 1.00 0.00 O ATOM 0 HA ASP A 17 -8.076 -16.492 0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.734 -13.551 0.290 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.261 -14.448 -0.020 1.00 0.00 H new ATOM 247 N CYS A 18 -5.798 -16.873 1.461 1.00 0.00 N ATOM 248 CA CYS A 18 -4.663 -17.305 2.267 1.00 0.00 C ATOM 249 C CYS A 18 -3.368 -16.679 1.759 1.00 0.00 C ATOM 250 O CYS A 18 -3.249 -16.347 0.579 1.00 0.00 O ATOM 251 CB CYS A 18 -4.561 -18.835 2.277 1.00 0.00 C ATOM 252 SG CYS A 18 -3.796 -19.568 0.792 1.00 0.00 S ATOM 0 H CYS A 18 -5.868 -17.332 0.553 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.822 -16.966 3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.986 -19.140 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.562 -19.250 2.394 1.00 0.00 H new ATOM 257 N TYR A 19 -2.401 -16.514 2.657 1.00 0.00 N ATOM 258 CA TYR A 19 -1.123 -15.920 2.301 1.00 0.00 C ATOM 259 C TYR A 19 -0.035 -16.991 2.235 1.00 0.00 C ATOM 260 O TYR A 19 -0.314 -18.179 2.402 1.00 0.00 O ATOM 261 CB TYR A 19 -0.741 -14.824 3.306 1.00 0.00 C ATOM 262 CG TYR A 19 0.096 -15.299 4.476 1.00 0.00 C ATOM 263 CD1 TYR A 19 -0.458 -16.077 5.484 1.00 0.00 C ATOM 264 CD2 TYR A 19 1.441 -14.965 4.571 1.00 0.00 C ATOM 265 CE1 TYR A 19 0.302 -16.508 6.552 1.00 0.00 C ATOM 266 CE2 TYR A 19 2.209 -15.393 5.637 1.00 0.00 C ATOM 267 CZ TYR A 19 1.635 -16.165 6.625 1.00 0.00 C ATOM 268 OH TYR A 19 2.398 -16.592 7.687 1.00 0.00 O ATOM 0 H TYR A 19 -2.482 -16.785 3.637 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.217 -15.465 1.315 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.193 -14.042 2.779 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.654 -14.370 3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.502 -16.349 5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.894 -14.361 3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.146 -17.112 7.328 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.253 -15.124 5.696 1.00 0.00 H new ATOM 0 HH TYR A 19 3.315 -16.263 7.584 1.00 0.00 H new ATOM 278 N ARG A 20 1.201 -16.569 1.993 1.00 0.00 N ATOM 279 CA ARG A 20 2.314 -17.506 1.909 1.00 0.00 C ATOM 280 C ARG A 20 3.612 -16.872 2.399 1.00 0.00 C ATOM 281 O ARG A 20 3.874 -15.695 2.149 1.00 0.00 O ATOM 282 CB ARG A 20 2.481 -18.002 0.474 1.00 0.00 C ATOM 283 CG ARG A 20 1.187 -18.502 -0.147 1.00 0.00 C ATOM 284 CD ARG A 20 1.437 -19.186 -1.482 1.00 0.00 C ATOM 285 NE ARG A 20 2.511 -20.173 -1.398 1.00 0.00 N ATOM 286 CZ ARG A 20 3.168 -20.647 -2.455 1.00 0.00 C ATOM 287 NH1 ARG A 20 2.862 -20.227 -3.677 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.131 -21.543 -2.289 1.00 0.00 N ATOM 0 H ARG A 20 1.456 -15.591 1.853 1.00 0.00 H new ATOM 0 HA ARG A 20 2.087 -18.353 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.880 -17.193 -0.138 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.217 -18.806 0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.701 -19.200 0.535 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.503 -17.665 -0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.521 -19.674 -1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.691 -18.437 -2.232 1.00 0.00 H new ATOM 0 HE ARG A 20 2.773 -20.520 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.121 -19.539 -3.809 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.368 -20.593 -4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.368 -21.869 -1.352 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.635 -21.906 -3.098 1.00 0.00 H new ATOM 302 N GLY A 21 4.418 -17.663 3.103 1.00 0.00 N ATOM 303 CA GLY A 21 5.679 -17.168 3.624 1.00 0.00 C ATOM 304 C GLY A 21 5.501 -15.932 4.482 1.00 0.00 C ATOM 305 O GLY A 21 5.288 -16.029 5.690 1.00 0.00 O ATOM 0 H GLY A 21 4.219 -18.639 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.159 -17.950 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.347 -16.938 2.794 1.00 0.00 H new ATOM 309 N ASP A 22 5.582 -14.766 3.851 1.00 0.00 N ATOM 310 CA ASP A 22 5.421 -13.502 4.556 1.00 0.00 C ATOM 311 C ASP A 22 4.839 -12.443 3.627 1.00 0.00 C ATOM 312 O ASP A 22 5.553 -11.866 2.808 1.00 0.00 O ATOM 313 CB ASP A 22 6.761 -13.027 5.116 1.00 0.00 C ATOM 314 CG ASP A 22 7.435 -14.079 5.977 1.00 0.00 C ATOM 315 OD1 ASP A 22 7.003 -14.264 7.134 1.00 0.00 O ATOM 316 OD2 ASP A 22 8.394 -14.716 5.493 1.00 0.00 O ATOM 0 H ASP A 22 5.759 -14.671 2.851 1.00 0.00 H new ATOM 0 HA ASP A 22 4.731 -13.659 5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.422 -12.759 4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.605 -12.124 5.706 1.00 0.00 H new ATOM 321 N GLY A 23 3.533 -12.203 3.760 1.00 0.00 N ATOM 322 CA GLY A 23 2.846 -11.220 2.930 1.00 0.00 C ATOM 323 C GLY A 23 3.736 -10.071 2.481 1.00 0.00 C ATOM 324 O GLY A 23 4.018 -9.928 1.291 1.00 0.00 O ATOM 0 H GLY A 23 2.933 -12.677 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.441 -11.720 2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.999 -10.817 3.485 1.00 0.00 H new ATOM 328 N GLN A 24 4.177 -9.251 3.434 1.00 0.00 N ATOM 329 CA GLN A 24 5.039 -8.110 3.126 1.00 0.00 C ATOM 330 C GLN A 24 6.169 -8.509 2.179 1.00 0.00 C ATOM 331 O GLN A 24 6.700 -9.616 2.260 1.00 0.00 O ATOM 332 CB GLN A 24 5.626 -7.510 4.411 1.00 0.00 C ATOM 333 CG GLN A 24 6.068 -8.541 5.439 1.00 0.00 C ATOM 334 CD GLN A 24 7.446 -9.100 5.153 1.00 0.00 C ATOM 335 OE1 GLN A 24 7.489 -10.282 4.554 1.00 0.00 O flip ATOM 336 NE2 GLN A 24 8.461 -8.476 5.467 1.00 0.00 N flip ATOM 0 H GLN A 24 3.952 -9.355 4.424 1.00 0.00 H new ATOM 0 HA GLN A 24 4.423 -7.359 2.632 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.480 -6.886 4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.882 -6.857 4.866 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.064 -8.085 6.429 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.347 -9.358 5.461 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.380 -7.569 5.927 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.382 -8.866 5.267 1.00 0.00 H new ATOM 345 N SER A 25 6.527 -7.600 1.277 1.00 0.00 N ATOM 346 CA SER A 25 7.593 -7.860 0.315 1.00 0.00 C ATOM 347 C SER A 25 7.851 -6.638 -0.562 1.00 0.00 C ATOM 348 O SER A 25 8.195 -6.768 -1.736 1.00 0.00 O ATOM 349 CB SER A 25 7.234 -9.061 -0.563 1.00 0.00 C ATOM 350 OG SER A 25 6.356 -8.684 -1.610 1.00 0.00 O ATOM 0 H SER A 25 6.096 -6.679 1.192 1.00 0.00 H new ATOM 0 HA SER A 25 8.502 -8.082 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.142 -9.492 -0.984 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.767 -9.834 0.047 1.00 0.00 H new ATOM 0 HG SER A 25 6.845 -8.149 -2.270 1.00 0.00 H new ATOM 356 N TYR A 26 7.684 -5.450 0.016 1.00 0.00 N ATOM 357 CA TYR A 26 7.901 -4.203 -0.714 1.00 0.00 C ATOM 358 C TYR A 26 7.216 -4.234 -2.080 1.00 0.00 C ATOM 359 O TYR A 26 7.672 -3.597 -3.029 1.00 0.00 O ATOM 360 CB TYR A 26 9.399 -3.947 -0.889 1.00 0.00 C ATOM 361 CG TYR A 26 9.986 -3.042 0.171 1.00 0.00 C ATOM 362 CD1 TYR A 26 9.982 -3.414 1.510 1.00 0.00 C ATOM 363 CD2 TYR A 26 10.543 -1.814 -0.167 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.518 -2.590 2.481 1.00 0.00 C ATOM 365 CE2 TYR A 26 11.080 -0.985 0.800 1.00 0.00 C ATOM 366 CZ TYR A 26 11.064 -1.377 2.120 1.00 0.00 C ATOM 367 OH TYR A 26 11.598 -0.553 3.084 1.00 0.00 O ATOM 0 H TYR A 26 7.399 -5.325 0.987 1.00 0.00 H new ATOM 0 HA TYR A 26 7.462 -3.393 -0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.926 -4.901 -0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.571 -3.504 -1.870 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.553 -4.363 1.796 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.556 -1.503 -1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.509 -2.895 3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.510 -0.034 0.522 1.00 0.00 H new ATOM 0 HH TYR A 26 11.942 0.262 2.663 1.00 0.00 H new ATOM 377 N ARG A 27 6.118 -4.980 -2.171 1.00 0.00 N ATOM 378 CA ARG A 27 5.375 -5.092 -3.421 1.00 0.00 C ATOM 379 C ARG A 27 3.897 -5.361 -3.155 1.00 0.00 C ATOM 380 O ARG A 27 3.434 -5.274 -2.017 1.00 0.00 O ATOM 381 CB ARG A 27 5.962 -6.206 -4.289 1.00 0.00 C ATOM 382 CG ARG A 27 5.997 -5.870 -5.771 1.00 0.00 C ATOM 383 CD ARG A 27 7.366 -5.367 -6.195 1.00 0.00 C ATOM 384 NE ARG A 27 8.416 -6.345 -5.925 1.00 0.00 N ATOM 385 CZ ARG A 27 9.716 -6.059 -5.935 1.00 0.00 C ATOM 386 NH1 ARG A 27 10.130 -4.826 -6.198 1.00 0.00 N ATOM 387 NH2 ARG A 27 10.605 -7.008 -5.677 1.00 0.00 N ATOM 0 H ARG A 27 5.725 -5.514 -1.396 1.00 0.00 H new ATOM 0 HA ARG A 27 5.461 -4.144 -3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.975 -6.423 -3.950 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.376 -7.114 -4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.737 -6.755 -6.352 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.245 -5.112 -5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.353 -5.134 -7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.590 -4.439 -5.668 1.00 0.00 H new ATOM 0 HE ARG A 27 8.137 -7.304 -5.716 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.451 -4.091 -6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.128 -4.613 -6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.293 -7.957 -5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.601 -6.789 -5.685 1.00 0.00 H new ATOM 401 N GLY A 28 3.162 -5.689 -4.213 1.00 0.00 N ATOM 402 CA GLY A 28 1.744 -5.967 -4.076 1.00 0.00 C ATOM 403 C GLY A 28 1.012 -5.904 -5.403 1.00 0.00 C ATOM 404 O GLY A 28 0.904 -4.838 -6.008 1.00 0.00 O ATOM 0 H GLY A 28 3.524 -5.767 -5.164 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.611 -6.956 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.301 -5.250 -3.385 1.00 0.00 H new ATOM 408 N THR A 29 0.510 -7.048 -5.853 1.00 0.00 N ATOM 409 CA THR A 29 -0.214 -7.118 -7.119 1.00 0.00 C ATOM 410 C THR A 29 -1.720 -7.164 -6.885 1.00 0.00 C ATOM 411 O THR A 29 -2.501 -6.679 -7.707 1.00 0.00 O ATOM 412 CB THR A 29 0.227 -8.348 -7.913 1.00 0.00 C ATOM 413 OG1 THR A 29 0.050 -9.529 -7.152 1.00 0.00 O ATOM 414 CG2 THR A 29 1.676 -8.292 -8.344 1.00 0.00 C ATOM 0 H THR A 29 0.590 -7.939 -5.362 1.00 0.00 H new ATOM 0 HA THR A 29 0.018 -6.220 -7.691 1.00 0.00 H new ATOM 0 HB THR A 29 -0.401 -8.357 -8.804 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.337 -10.304 -7.679 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.925 -9.194 -8.903 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.834 -7.419 -8.977 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.315 -8.223 -7.464 1.00 0.00 H new ATOM 422 N LEU A 30 -2.126 -7.747 -5.761 1.00 0.00 N ATOM 423 CA LEU A 30 -3.543 -7.848 -5.424 1.00 0.00 C ATOM 424 C LEU A 30 -3.994 -6.637 -4.614 1.00 0.00 C ATOM 425 O LEU A 30 -4.108 -6.703 -3.391 1.00 0.00 O ATOM 426 CB LEU A 30 -3.839 -9.142 -4.649 1.00 0.00 C ATOM 427 CG LEU A 30 -2.651 -9.760 -3.903 1.00 0.00 C ATOM 428 CD1 LEU A 30 -3.134 -10.679 -2.788 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.754 -10.518 -4.871 1.00 0.00 C ATOM 0 H LEU A 30 -1.497 -8.155 -5.070 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.103 -7.873 -6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.630 -8.938 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.228 -9.881 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.071 -8.955 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.275 -11.107 -2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.735 -10.108 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.738 -11.481 -3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.915 -10.951 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.325 -11.313 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.378 -9.833 -5.631 1.00 0.00 H new ATOM 441 N SER A 31 -4.253 -5.533 -5.309 1.00 0.00 N ATOM 442 CA SER A 31 -4.694 -4.305 -4.659 1.00 0.00 C ATOM 443 C SER A 31 -6.078 -4.483 -4.041 1.00 0.00 C ATOM 444 O SER A 31 -7.076 -4.013 -4.585 1.00 0.00 O ATOM 445 CB SER A 31 -4.717 -3.150 -5.664 1.00 0.00 C ATOM 446 OG SER A 31 -3.723 -3.323 -6.660 1.00 0.00 O ATOM 0 H SER A 31 -4.165 -5.465 -6.323 1.00 0.00 H new ATOM 0 HA SER A 31 -3.987 -4.071 -3.863 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.699 -3.090 -6.132 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.554 -2.207 -5.143 1.00 0.00 H new ATOM 0 HG SER A 31 -2.836 -3.301 -6.244 1.00 0.00 H new ATOM 452 N THR A 32 -6.127 -5.166 -2.903 1.00 0.00 N ATOM 453 CA THR A 32 -7.388 -5.405 -2.214 1.00 0.00 C ATOM 454 C THR A 32 -7.212 -5.310 -0.702 1.00 0.00 C ATOM 455 O THR A 32 -6.206 -4.792 -0.216 1.00 0.00 O ATOM 456 CB THR A 32 -7.953 -6.773 -2.597 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.430 -7.202 -3.842 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.462 -6.786 -2.703 1.00 0.00 C ATOM 0 H THR A 32 -5.310 -5.563 -2.439 1.00 0.00 H new ATOM 0 HA THR A 32 -8.094 -4.634 -2.523 1.00 0.00 H new ATOM 0 HB THR A 32 -7.655 -7.445 -1.792 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.803 -8.080 -4.068 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.799 -7.786 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.897 -6.508 -1.743 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.779 -6.074 -3.465 1.00 0.00 H new ATOM 466 N THR A 33 -8.196 -5.810 0.039 1.00 0.00 N ATOM 467 CA THR A 33 -8.151 -5.779 1.494 1.00 0.00 C ATOM 468 C THR A 33 -8.808 -7.019 2.089 1.00 0.00 C ATOM 469 O THR A 33 -8.128 -7.959 2.503 1.00 0.00 O ATOM 470 CB THR A 33 -8.853 -4.529 2.025 1.00 0.00 C ATOM 471 OG1 THR A 33 -10.124 -4.377 1.420 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.077 -3.257 1.790 1.00 0.00 C ATOM 0 H THR A 33 -9.036 -6.242 -0.347 1.00 0.00 H new ATOM 0 HA THR A 33 -7.103 -5.759 1.792 1.00 0.00 H new ATOM 0 HB THR A 33 -8.941 -4.683 3.101 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.752 -3.996 2.069 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.635 -2.411 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.110 -3.324 2.288 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.925 -3.116 0.720 1.00 0.00 H new ATOM 480 N ILE A 34 -10.135 -7.009 2.147 1.00 0.00 N ATOM 481 CA ILE A 34 -10.875 -8.127 2.710 1.00 0.00 C ATOM 482 C ILE A 34 -12.230 -8.310 2.026 1.00 0.00 C ATOM 483 O ILE A 34 -12.667 -9.436 1.789 1.00 0.00 O ATOM 484 CB ILE A 34 -11.070 -7.939 4.235 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.933 -9.279 4.955 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.414 -7.291 4.554 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.514 -9.591 5.376 1.00 0.00 C ATOM 0 H ILE A 34 -10.717 -6.241 1.812 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.287 -9.028 2.535 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.290 -7.266 4.591 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.574 -9.277 5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.293 -10.073 4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.515 -7.175 5.633 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.468 -6.312 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.220 -7.922 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.488 -10.556 5.881 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.872 -9.625 4.495 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.157 -8.816 6.055 1.00 0.00 H new ATOM 499 N THR A 35 -12.897 -7.199 1.718 1.00 0.00 N ATOM 500 CA THR A 35 -14.202 -7.252 1.073 1.00 0.00 C ATOM 501 C THR A 35 -14.145 -6.715 -0.352 1.00 0.00 C ATOM 502 O THR A 35 -15.006 -5.941 -0.771 1.00 0.00 O ATOM 503 CB THR A 35 -15.230 -6.467 1.889 1.00 0.00 C ATOM 504 OG1 THR A 35 -15.240 -6.903 3.237 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.642 -6.593 1.356 1.00 0.00 C ATOM 0 H THR A 35 -12.555 -6.256 1.905 1.00 0.00 H new ATOM 0 HA THR A 35 -14.505 -8.298 1.025 1.00 0.00 H new ATOM 0 HB THR A 35 -14.922 -5.424 1.813 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.903 -6.388 3.743 1.00 0.00 H new ATOM 0 HG21 THR A 35 -17.320 -6.012 1.981 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.680 -6.218 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 35 -16.944 -7.640 1.369 1.00 0.00 H new ATOM 513 N GLY A 36 -13.135 -7.142 -1.096 1.00 0.00 N ATOM 514 CA GLY A 36 -12.993 -6.705 -2.472 1.00 0.00 C ATOM 515 C GLY A 36 -12.644 -5.234 -2.600 1.00 0.00 C ATOM 516 O GLY A 36 -12.667 -4.683 -3.700 1.00 0.00 O ATOM 0 H GLY A 36 -12.411 -7.783 -0.773 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.218 -7.299 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.924 -6.899 -3.006 1.00 0.00 H new ATOM 520 N ARG A 37 -12.310 -4.595 -1.483 1.00 0.00 N ATOM 521 CA ARG A 37 -11.946 -3.185 -1.501 1.00 0.00 C ATOM 522 C ARG A 37 -10.529 -3.032 -2.047 1.00 0.00 C ATOM 523 O ARG A 37 -10.079 -3.856 -2.842 1.00 0.00 O ATOM 524 CB ARG A 37 -12.057 -2.578 -0.097 1.00 0.00 C ATOM 525 CG ARG A 37 -13.149 -3.199 0.767 1.00 0.00 C ATOM 526 CD ARG A 37 -14.161 -2.163 1.226 1.00 0.00 C ATOM 527 NE ARG A 37 -15.532 -2.653 1.107 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.600 -1.987 1.540 1.00 0.00 C ATOM 529 NH1 ARG A 37 -16.460 -0.803 2.123 1.00 0.00 N ATOM 530 NH2 ARG A 37 -17.810 -2.506 1.390 1.00 0.00 N ATOM 0 H ARG A 37 -12.284 -5.029 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.637 -2.647 -2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.099 -2.689 0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.246 -1.509 -0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.659 -3.980 0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.697 -3.676 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.960 -1.893 2.263 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.047 -1.256 0.633 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.680 -3.560 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.531 -0.399 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.282 -0.297 2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.923 -3.416 0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.629 -1.996 1.722 1.00 0.00 H new ATOM 544 N THR A 38 -9.821 -1.989 -1.624 1.00 0.00 N ATOM 545 CA THR A 38 -8.458 -1.774 -2.089 1.00 0.00 C ATOM 546 C THR A 38 -7.556 -1.301 -0.966 1.00 0.00 C ATOM 547 O THR A 38 -7.988 -1.113 0.167 1.00 0.00 O ATOM 548 CB THR A 38 -8.413 -0.750 -3.222 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.659 0.564 -2.734 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.414 -1.027 -4.321 1.00 0.00 C ATOM 0 H THR A 38 -10.165 -1.288 -0.968 1.00 0.00 H new ATOM 0 HA THR A 38 -8.099 -2.736 -2.456 1.00 0.00 H new ATOM 0 HB THR A 38 -7.409 -0.831 -3.638 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.319 1.221 -3.377 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.328 -0.262 -5.093 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.214 -2.006 -4.757 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.422 -1.013 -3.907 1.00 0.00 H new ATOM 558 N CYS A 39 -6.296 -1.110 -1.305 1.00 0.00 N ATOM 559 CA CYS A 39 -5.298 -0.650 -0.351 1.00 0.00 C ATOM 560 C CYS A 39 -5.365 0.866 -0.157 1.00 0.00 C ATOM 561 O CYS A 39 -4.712 1.410 0.733 1.00 0.00 O ATOM 562 CB CYS A 39 -3.905 -1.041 -0.835 1.00 0.00 C ATOM 563 SG CYS A 39 -2.561 -0.531 0.282 1.00 0.00 S ATOM 0 H CYS A 39 -5.933 -1.268 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.506 -1.124 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.867 -2.123 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.735 -0.598 -1.816 1.00 0.00 H new ATOM 568 N GLN A 40 -6.140 1.549 -0.998 1.00 0.00 N ATOM 569 CA GLN A 40 -6.258 3.001 -0.909 1.00 0.00 C ATOM 570 C GLN A 40 -4.910 3.651 -1.151 1.00 0.00 C ATOM 571 O GLN A 40 -4.025 3.602 -0.296 1.00 0.00 O ATOM 572 CB GLN A 40 -6.788 3.421 0.461 1.00 0.00 C ATOM 573 CG GLN A 40 -7.597 4.708 0.431 1.00 0.00 C ATOM 574 CD GLN A 40 -6.763 5.910 0.034 1.00 0.00 C ATOM 575 OE1 GLN A 40 -6.419 6.084 -1.135 1.00 0.00 O ATOM 576 NE2 GLN A 40 -6.433 6.748 1.011 1.00 0.00 N ATOM 0 H GLN A 40 -6.691 1.123 -1.743 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.962 3.330 -1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.409 2.620 0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.948 3.545 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.424 4.597 -0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.033 4.882 1.415 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.740 6.564 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.872 7.575 0.806 1.00 0.00 H new ATOM 585 N SER A 41 -4.753 4.262 -2.319 1.00 0.00 N ATOM 586 CA SER A 41 -3.503 4.920 -2.663 1.00 0.00 C ATOM 587 C SER A 41 -3.044 5.813 -1.520 1.00 0.00 C ATOM 588 O SER A 41 -3.865 6.374 -0.792 1.00 0.00 O ATOM 589 CB SER A 41 -3.660 5.743 -3.945 1.00 0.00 C ATOM 590 OG SER A 41 -4.888 5.454 -4.592 1.00 0.00 O ATOM 0 H SER A 41 -5.473 4.314 -3.039 1.00 0.00 H new ATOM 0 HA SER A 41 -2.748 4.153 -2.835 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.613 6.806 -3.706 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.831 5.531 -4.620 1.00 0.00 H new ATOM 0 HG SER A 41 -4.964 5.994 -5.406 1.00 0.00 H new ATOM 596 N TRP A 42 -1.735 5.945 -1.365 1.00 0.00 N ATOM 597 CA TRP A 42 -1.181 6.775 -0.304 1.00 0.00 C ATOM 598 C TRP A 42 -1.111 8.234 -0.746 1.00 0.00 C ATOM 599 O TRP A 42 -0.257 8.992 -0.291 1.00 0.00 O ATOM 600 CB TRP A 42 0.209 6.279 0.097 1.00 0.00 C ATOM 601 CG TRP A 42 0.394 4.800 -0.081 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.780 4.158 -1.222 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.196 3.778 0.904 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.827 2.801 -1.011 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.479 2.543 0.287 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.190 3.786 2.247 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.385 1.333 0.968 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.280 2.582 2.920 1.00 0.00 C ATOM 609 CH2 TRP A 42 0.007 1.370 2.280 1.00 0.00 C ATOM 0 H TRP A 42 -1.039 5.491 -1.957 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.839 6.704 0.562 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.958 6.804 -0.496 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.390 6.536 1.141 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.015 4.646 -2.156 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.080 2.101 -1.708 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.414 4.715 2.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.603 0.397 0.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.577 2.576 3.958 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.072 0.447 2.835 1.00 0.00 H new ATOM 620 N SER A 43 -2.022 8.615 -1.636 1.00 0.00 N ATOM 621 CA SER A 43 -2.078 9.978 -2.143 1.00 0.00 C ATOM 622 C SER A 43 -3.526 10.437 -2.323 1.00 0.00 C ATOM 623 O SER A 43 -3.777 11.520 -2.852 1.00 0.00 O ATOM 624 CB SER A 43 -1.330 10.080 -3.474 1.00 0.00 C ATOM 625 OG SER A 43 0.059 10.260 -3.265 1.00 0.00 O ATOM 0 H SER A 43 -2.734 7.994 -2.021 1.00 0.00 H new ATOM 0 HA SER A 43 -1.599 10.629 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.499 9.176 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.725 10.914 -4.054 1.00 0.00 H new ATOM 0 HG SER A 43 0.304 9.914 -2.381 1.00 0.00 H new ATOM 631 N SER A 44 -4.479 9.613 -1.879 1.00 0.00 N ATOM 632 CA SER A 44 -5.893 9.955 -1.999 1.00 0.00 C ATOM 633 C SER A 44 -6.430 10.535 -0.692 1.00 0.00 C ATOM 634 O SER A 44 -6.945 9.807 0.154 1.00 0.00 O ATOM 635 CB SER A 44 -6.705 8.721 -2.394 1.00 0.00 C ATOM 636 OG SER A 44 -7.761 9.063 -3.276 1.00 0.00 O ATOM 0 H SER A 44 -4.296 8.712 -1.437 1.00 0.00 H new ATOM 0 HA SER A 44 -5.992 10.712 -2.777 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.052 7.990 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.113 8.249 -1.500 1.00 0.00 H new ATOM 0 HG SER A 44 -8.263 8.256 -3.514 1.00 0.00 H new ATOM 642 N MET A 45 -6.307 11.851 -0.537 1.00 0.00 N ATOM 643 CA MET A 45 -6.784 12.526 0.668 1.00 0.00 C ATOM 644 C MET A 45 -8.157 13.148 0.437 1.00 0.00 C ATOM 645 O MET A 45 -8.513 14.141 1.071 1.00 0.00 O ATOM 646 CB MET A 45 -5.793 13.610 1.099 1.00 0.00 C ATOM 647 CG MET A 45 -5.818 13.896 2.593 1.00 0.00 C ATOM 648 SD MET A 45 -4.711 15.240 3.060 1.00 0.00 S ATOM 649 CE MET A 45 -3.117 14.450 2.855 1.00 0.00 C ATOM 0 H MET A 45 -5.883 12.470 -1.228 1.00 0.00 H new ATOM 0 HA MET A 45 -6.868 11.781 1.459 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.786 13.306 0.812 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.014 14.530 0.557 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.835 14.147 2.894 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.538 12.994 3.137 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.332 15.119 3.208 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.092 13.525 3.432 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.955 14.225 1.801 1.00 0.00 H new ATOM 659 N THR A 46 -8.921 12.560 -0.476 1.00 0.00 N ATOM 660 CA THR A 46 -10.253 13.060 -0.795 1.00 0.00 C ATOM 661 C THR A 46 -11.317 12.415 0.094 1.00 0.00 C ATOM 662 O THR A 46 -12.053 13.110 0.794 1.00 0.00 O ATOM 663 CB THR A 46 -10.579 12.808 -2.270 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.469 12.237 -2.941 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.968 14.065 -3.018 1.00 0.00 C ATOM 0 H THR A 46 -8.641 11.736 -1.009 1.00 0.00 H new ATOM 0 HA THR A 46 -10.259 14.134 -0.607 1.00 0.00 H new ATOM 0 HB THR A 46 -11.430 12.127 -2.265 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.699 12.083 -3.881 1.00 0.00 H new ATOM 0 HG21 THR A 46 -11.186 13.817 -4.057 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.852 14.504 -2.556 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.146 14.780 -2.980 1.00 0.00 H new ATOM 673 N PRO A 47 -11.421 11.073 0.075 1.00 0.00 N ATOM 674 CA PRO A 47 -12.408 10.350 0.878 1.00 0.00 C ATOM 675 C PRO A 47 -11.985 10.197 2.335 1.00 0.00 C ATOM 676 O PRO A 47 -12.776 10.428 3.249 1.00 0.00 O ATOM 677 CB PRO A 47 -12.479 8.988 0.192 1.00 0.00 C ATOM 678 CG PRO A 47 -11.121 8.788 -0.391 1.00 0.00 C ATOM 679 CD PRO A 47 -10.593 10.157 -0.735 1.00 0.00 C ATOM 0 HA PRO A 47 -13.362 10.875 0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.725 8.199 0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.248 8.973 -0.580 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.464 8.287 0.320 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.170 8.157 -1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.536 10.251 -0.488 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.691 10.367 -1.800 1.00 0.00 H new ATOM 687 N HIS A 48 -10.733 9.803 2.549 1.00 0.00 N ATOM 688 CA HIS A 48 -10.212 9.617 3.900 1.00 0.00 C ATOM 689 C HIS A 48 -8.784 10.144 4.013 1.00 0.00 C ATOM 690 O HIS A 48 -8.113 10.370 3.006 1.00 0.00 O ATOM 691 CB HIS A 48 -10.257 8.136 4.303 1.00 0.00 C ATOM 692 CG HIS A 48 -10.474 7.195 3.155 1.00 0.00 C ATOM 693 ND1 HIS A 48 -11.657 6.517 2.952 1.00 0.00 N ATOM 694 CD2 HIS A 48 -9.652 6.823 2.145 1.00 0.00 C ATOM 695 CE1 HIS A 48 -11.553 5.768 1.868 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.347 5.937 1.360 1.00 0.00 N ATOM 0 H HIS A 48 -10.062 9.607 1.807 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.847 10.185 4.580 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.322 7.877 4.799 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.055 7.993 5.032 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.484 6.583 3.546 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.638 7.161 1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -12.324 5.127 1.466 1.00 0.00 H new ATOM 705 N TRP A 49 -8.327 10.337 5.248 1.00 0.00 N ATOM 706 CA TRP A 49 -6.980 10.839 5.495 1.00 0.00 C ATOM 707 C TRP A 49 -5.973 9.694 5.551 1.00 0.00 C ATOM 708 O TRP A 49 -5.727 9.120 6.612 1.00 0.00 O ATOM 709 CB TRP A 49 -6.940 11.635 6.802 1.00 0.00 C ATOM 710 CG TRP A 49 -6.662 13.095 6.601 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.583 14.099 6.508 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.378 13.714 6.467 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.951 15.303 6.326 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.598 15.094 6.297 1.00 0.00 C ATOM 715 CE3 TRP A 49 -4.063 13.238 6.476 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.556 16.001 6.138 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -3.028 14.141 6.316 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.279 15.508 6.151 1.00 0.00 C ATOM 0 H TRP A 49 -8.870 10.153 6.092 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.708 11.497 4.669 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.894 11.522 7.317 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -6.174 11.213 7.453 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.653 13.965 6.569 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.414 16.207 6.228 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.860 12.185 6.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.747 17.056 6.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -2.008 13.785 6.318 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.448 16.188 6.032 1.00 0.00 H new ATOM 729 N HIS A 50 -5.394 9.369 4.400 1.00 0.00 N ATOM 730 CA HIS A 50 -4.409 8.293 4.310 1.00 0.00 C ATOM 731 C HIS A 50 -3.258 8.521 5.289 1.00 0.00 C ATOM 732 O HIS A 50 -3.302 9.435 6.112 1.00 0.00 O ATOM 733 CB HIS A 50 -3.870 8.184 2.883 1.00 0.00 C ATOM 734 CG HIS A 50 -3.643 9.509 2.228 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.130 9.823 0.978 1.00 0.00 N ATOM 736 CD2 HIS A 50 -2.987 10.609 2.661 1.00 0.00 C ATOM 737 CE1 HIS A 50 -3.782 11.058 0.672 1.00 0.00 C ATOM 738 NE2 HIS A 50 -3.087 11.558 1.674 1.00 0.00 N ATOM 0 H HIS A 50 -5.589 9.835 3.514 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.904 7.359 4.575 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.931 7.630 2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.571 7.606 2.281 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -4.674 9.199 0.383 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.479 10.720 3.607 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.026 11.573 -0.246 1.00 0.00 H new ATOM 747 N ARG A 51 -2.234 7.678 5.199 1.00 0.00 N ATOM 748 CA ARG A 51 -1.077 7.781 6.081 1.00 0.00 C ATOM 749 C ARG A 51 -0.144 8.908 5.652 1.00 0.00 C ATOM 750 O ARG A 51 -0.463 9.690 4.756 1.00 0.00 O ATOM 751 CB ARG A 51 -0.311 6.456 6.105 1.00 0.00 C ATOM 752 CG ARG A 51 0.467 6.176 4.828 1.00 0.00 C ATOM 753 CD ARG A 51 1.169 4.831 4.890 1.00 0.00 C ATOM 754 NE ARG A 51 1.871 4.637 6.157 1.00 0.00 N ATOM 755 CZ ARG A 51 2.135 3.444 6.687 1.00 0.00 C ATOM 756 NH1 ARG A 51 1.767 2.333 6.060 1.00 0.00 N ATOM 757 NH2 ARG A 51 2.773 3.362 7.845 1.00 0.00 N ATOM 0 H ARG A 51 -2.182 6.915 4.524 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.444 8.008 7.082 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.381 6.462 6.947 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.016 5.642 6.276 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.212 6.195 3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 51 1.202 6.965 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 51 0.438 4.034 4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 51 1.879 4.755 4.067 1.00 0.00 H new ATOM 0 HE ARG A 51 2.177 5.466 6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.279 2.390 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.973 1.423 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.061 4.212 8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.976 2.449 8.252 1.00 0.00 H new ATOM 771 N ARG A 52 1.016 8.979 6.302 1.00 0.00 N ATOM 772 CA ARG A 52 2.006 10.002 5.993 1.00 0.00 C ATOM 773 C ARG A 52 2.427 9.914 4.532 1.00 0.00 C ATOM 774 O ARG A 52 3.376 9.211 4.187 1.00 0.00 O ATOM 775 CB ARG A 52 3.230 9.849 6.898 1.00 0.00 C ATOM 776 CG ARG A 52 2.892 9.838 8.381 1.00 0.00 C ATOM 777 CD ARG A 52 3.866 8.978 9.168 1.00 0.00 C ATOM 778 NE ARG A 52 3.399 8.727 10.530 1.00 0.00 N ATOM 779 CZ ARG A 52 3.501 9.608 11.522 1.00 0.00 C ATOM 780 NH1 ARG A 52 4.052 10.796 11.309 1.00 0.00 N ATOM 781 NH2 ARG A 52 3.051 9.299 12.730 1.00 0.00 N ATOM 0 H ARG A 52 1.291 8.338 7.046 1.00 0.00 H new ATOM 0 HA ARG A 52 1.555 10.979 6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.746 8.923 6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.924 10.665 6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.911 10.857 8.767 1.00 0.00 H new ATOM 0 HG3 ARG A 52 1.878 9.463 8.521 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.009 8.028 8.653 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.838 9.471 9.203 1.00 0.00 H new ATOM 0 HE ARG A 52 2.970 7.824 10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.400 11.038 10.381 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.128 11.467 12.073 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.627 8.387 12.898 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.129 9.974 13.491 1.00 0.00 H new ATOM 795 N ILE A 53 1.702 10.626 3.677 1.00 0.00 N ATOM 796 CA ILE A 53 1.982 10.630 2.246 1.00 0.00 C ATOM 797 C ILE A 53 3.452 10.875 1.949 1.00 0.00 C ATOM 798 O ILE A 53 4.204 11.335 2.807 1.00 0.00 O ATOM 799 CB ILE A 53 1.149 11.695 1.512 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.301 13.059 2.186 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.303 11.269 1.473 1.00 0.00 C ATOM 802 CD1 ILE A 53 0.949 14.222 1.286 1.00 0.00 C ATOM 0 H ILE A 53 0.912 11.210 3.952 1.00 0.00 H new ATOM 0 HA ILE A 53 1.709 9.638 1.886 1.00 0.00 H new ATOM 0 HB ILE A 53 1.514 11.789 0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.666 13.090 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.330 13.173 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.890 12.025 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.389 10.318 0.948 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.677 11.156 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.080 15.157 1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.601 14.217 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.089 14.132 0.965 1.00 0.00 H new ATOM 814 N PRO A 54 3.872 10.561 0.712 1.00 0.00 N ATOM 815 CA PRO A 54 5.258 10.738 0.249 1.00 0.00 C ATOM 816 C PRO A 54 5.738 12.183 0.353 1.00 0.00 C ATOM 817 O PRO A 54 6.042 12.823 -0.654 1.00 0.00 O ATOM 818 CB PRO A 54 5.186 10.306 -1.221 1.00 0.00 C ATOM 819 CG PRO A 54 3.751 10.450 -1.576 1.00 0.00 C ATOM 820 CD PRO A 54 3.025 10.001 -0.356 1.00 0.00 C ATOM 0 HA PRO A 54 5.964 10.167 0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.817 10.933 -1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.527 9.279 -1.351 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.505 11.481 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.492 9.839 -2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.007 10.389 -0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.955 8.915 -0.297 1.00 0.00 H new ATOM 828 N LEU A 55 5.806 12.692 1.577 1.00 0.00 N ATOM 829 CA LEU A 55 6.249 14.060 1.814 1.00 0.00 C ATOM 830 C LEU A 55 6.977 14.178 3.152 1.00 0.00 C ATOM 831 O LEU A 55 7.935 14.940 3.282 1.00 0.00 O ATOM 832 CB LEU A 55 5.054 15.015 1.780 1.00 0.00 C ATOM 833 CG LEU A 55 5.367 16.459 2.186 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.108 17.410 1.027 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.543 16.863 3.401 1.00 0.00 C ATOM 0 H LEU A 55 5.560 12.177 2.422 1.00 0.00 H new ATOM 0 HA LEU A 55 6.947 14.332 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.640 15.019 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.279 14.627 2.442 1.00 0.00 H new ATOM 0 HG LEU A 55 6.423 16.519 2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.336 18.430 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.741 17.136 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.061 17.346 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.779 17.891 3.675 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.482 16.785 3.163 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.778 16.202 4.236 1.00 0.00 H new ATOM 847 N TYR A 56 6.515 13.422 4.142 1.00 0.00 N ATOM 848 CA TYR A 56 7.119 13.445 5.470 1.00 0.00 C ATOM 849 C TYR A 56 8.098 12.289 5.641 1.00 0.00 C ATOM 850 O TYR A 56 9.202 12.469 6.157 1.00 0.00 O ATOM 851 CB TYR A 56 6.040 13.381 6.557 1.00 0.00 C ATOM 852 CG TYR A 56 4.678 13.855 6.096 1.00 0.00 C ATOM 853 CD1 TYR A 56 3.823 13.000 5.418 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.254 15.155 6.336 1.00 0.00 C ATOM 855 CE1 TYR A 56 2.583 13.424 4.989 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.012 15.589 5.910 1.00 0.00 C ATOM 857 CZ TYR A 56 2.181 14.719 5.236 1.00 0.00 C ATOM 858 OH TYR A 56 0.945 15.145 4.811 1.00 0.00 O ATOM 0 H TYR A 56 5.724 12.785 4.050 1.00 0.00 H new ATOM 0 HA TYR A 56 7.666 14.382 5.572 1.00 0.00 H new ATOM 0 HB2 TYR A 56 5.956 12.354 6.912 1.00 0.00 H new ATOM 0 HB3 TYR A 56 6.357 13.987 7.406 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.133 11.984 5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.904 15.838 6.863 1.00 0.00 H new ATOM 0 HE1 TYR A 56 1.930 12.744 4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 56 2.695 16.603 6.104 1.00 0.00 H new ATOM 0 HH TYR A 56 0.817 16.083 5.066 1.00 0.00 H new ATOM 868 N TYR A 57 7.693 11.099 5.201 1.00 0.00 N ATOM 869 CA TYR A 57 8.548 9.921 5.309 1.00 0.00 C ATOM 870 C TYR A 57 9.493 9.832 4.112 1.00 0.00 C ATOM 871 O TYR A 57 9.187 10.335 3.032 1.00 0.00 O ATOM 872 CB TYR A 57 7.701 8.644 5.411 1.00 0.00 C ATOM 873 CG TYR A 57 7.163 8.150 4.087 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.023 8.708 3.526 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.796 7.122 3.398 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.527 8.255 2.319 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.308 6.666 2.190 1.00 0.00 C ATOM 878 CZ TYR A 57 6.173 7.237 1.655 1.00 0.00 C ATOM 879 OH TYR A 57 5.683 6.786 0.450 1.00 0.00 O ATOM 0 H TYR A 57 6.785 10.927 4.770 1.00 0.00 H new ATOM 0 HA TYR A 57 9.143 10.016 6.217 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.304 7.856 5.862 1.00 0.00 H new ATOM 0 HB3 TYR A 57 6.864 8.829 6.084 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.515 9.510 4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.685 6.672 3.815 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.636 8.698 1.898 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.812 5.867 1.667 1.00 0.00 H new ATOM 0 HH TYR A 57 6.408 6.760 -0.209 1.00 0.00 H new ATOM 889 N PRO A 58 10.653 9.178 4.285 1.00 0.00 N ATOM 890 CA PRO A 58 11.632 9.022 3.209 1.00 0.00 C ATOM 891 C PRO A 58 11.013 8.365 1.981 1.00 0.00 C ATOM 892 O PRO A 58 10.551 7.226 2.044 1.00 0.00 O ATOM 893 CB PRO A 58 12.713 8.116 3.817 1.00 0.00 C ATOM 894 CG PRO A 58 12.095 7.525 5.040 1.00 0.00 C ATOM 895 CD PRO A 58 11.098 8.535 5.529 1.00 0.00 C ATOM 0 HA PRO A 58 12.022 9.981 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.014 7.339 3.115 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.608 8.686 4.066 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.609 6.576 4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 58 12.850 7.322 5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.271 8.063 6.059 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.550 9.251 6.216 1.00 0.00 H new ATOM 903 N ASN A 59 10.998 9.094 0.867 1.00 0.00 N ATOM 904 CA ASN A 59 10.425 8.588 -0.379 1.00 0.00 C ATOM 905 C ASN A 59 10.889 7.162 -0.661 1.00 0.00 C ATOM 906 O ASN A 59 11.953 6.945 -1.241 1.00 0.00 O ATOM 907 CB ASN A 59 10.802 9.505 -1.544 1.00 0.00 C ATOM 908 CG ASN A 59 9.808 10.635 -1.736 1.00 0.00 C ATOM 909 OD1 ASN A 59 9.397 10.931 -2.858 1.00 0.00 O ATOM 910 ND2 ASN A 59 9.417 11.275 -0.638 1.00 0.00 N ATOM 0 H ASN A 59 11.377 10.039 0.802 1.00 0.00 H new ATOM 0 HA ASN A 59 9.340 8.575 -0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.793 9.923 -1.368 1.00 0.00 H new ATOM 0 HB3 ASN A 59 10.862 8.918 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.751 12.044 -0.706 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.783 10.996 0.272 1.00 0.00 H new ATOM 917 N ALA A 60 10.084 6.193 -0.238 1.00 0.00 N ATOM 918 CA ALA A 60 10.405 4.785 -0.433 1.00 0.00 C ATOM 919 C ALA A 60 10.066 4.333 -1.851 1.00 0.00 C ATOM 920 O ALA A 60 10.928 3.838 -2.577 1.00 0.00 O ATOM 921 CB ALA A 60 9.668 3.933 0.587 1.00 0.00 C ATOM 0 H ALA A 60 9.201 6.359 0.244 1.00 0.00 H new ATOM 0 HA ALA A 60 11.478 4.658 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.916 2.883 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.965 4.231 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.593 4.073 0.470 1.00 0.00 H new ATOM 927 N GLY A 61 8.807 4.507 -2.237 1.00 0.00 N ATOM 928 CA GLY A 61 8.377 4.112 -3.566 1.00 0.00 C ATOM 929 C GLY A 61 7.094 3.307 -3.545 1.00 0.00 C ATOM 930 O GLY A 61 6.999 2.259 -4.182 1.00 0.00 O ATOM 0 H GLY A 61 8.076 4.914 -1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.233 5.003 -4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.163 3.524 -4.039 1.00 0.00 H new ATOM 934 N LEU A 62 6.101 3.802 -2.814 1.00 0.00 N ATOM 935 CA LEU A 62 4.816 3.122 -2.718 1.00 0.00 C ATOM 936 C LEU A 62 4.165 3.014 -4.093 1.00 0.00 C ATOM 937 O LEU A 62 4.212 3.953 -4.888 1.00 0.00 O ATOM 938 CB LEU A 62 3.887 3.863 -1.754 1.00 0.00 C ATOM 939 CG LEU A 62 4.513 4.245 -0.412 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.544 5.077 0.414 1.00 0.00 C ATOM 941 CD2 LEU A 62 4.935 3.001 0.354 1.00 0.00 C ATOM 0 H LEU A 62 6.162 4.669 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 62 4.990 2.117 -2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.531 4.770 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.013 3.239 -1.565 1.00 0.00 H new ATOM 0 HG LEU A 62 5.401 4.846 -0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.008 5.339 1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.292 5.988 -0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.637 4.502 0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.378 3.293 1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.063 2.373 0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.667 2.444 -0.231 1.00 0.00 H new ATOM 953 N THR A 63 3.566 1.861 -4.372 1.00 0.00 N ATOM 954 CA THR A 63 2.915 1.633 -5.657 1.00 0.00 C ATOM 955 C THR A 63 1.461 2.101 -5.633 1.00 0.00 C ATOM 956 O THR A 63 0.535 1.292 -5.692 1.00 0.00 O ATOM 957 CB THR A 63 2.989 0.150 -6.032 1.00 0.00 C ATOM 958 OG1 THR A 63 3.186 -0.649 -4.880 1.00 0.00 O ATOM 959 CG2 THR A 63 4.104 -0.161 -7.007 1.00 0.00 C ATOM 0 H THR A 63 3.518 1.072 -3.727 1.00 0.00 H new ATOM 0 HA THR A 63 3.443 2.217 -6.410 1.00 0.00 H new ATOM 0 HB THR A 63 2.036 -0.079 -6.509 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.229 -1.593 -5.140 1.00 0.00 H new ATOM 0 HG21 THR A 63 4.103 -1.227 -7.233 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.952 0.404 -7.926 1.00 0.00 H new ATOM 0 HG23 THR A 63 5.061 0.116 -6.565 1.00 0.00 H new ATOM 967 N ARG A 64 1.271 3.414 -5.553 1.00 0.00 N ATOM 968 CA ARG A 64 -0.066 4.002 -5.527 1.00 0.00 C ATOM 969 C ARG A 64 -0.959 3.316 -4.485 1.00 0.00 C ATOM 970 O ARG A 64 -0.772 3.513 -3.287 1.00 0.00 O ATOM 971 CB ARG A 64 -0.697 3.930 -6.922 1.00 0.00 C ATOM 972 CG ARG A 64 0.003 4.799 -7.953 1.00 0.00 C ATOM 973 CD ARG A 64 0.047 4.125 -9.315 1.00 0.00 C ATOM 974 NE ARG A 64 -1.113 4.471 -10.135 1.00 0.00 N ATOM 975 CZ ARG A 64 -1.311 4.016 -11.370 1.00 0.00 C ATOM 976 NH1 ARG A 64 -0.429 3.198 -11.932 1.00 0.00 N ATOM 977 NH2 ARG A 64 -2.392 4.381 -12.045 1.00 0.00 N ATOM 0 H ARG A 64 2.029 4.095 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 64 0.026 5.049 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.685 2.895 -7.264 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.742 4.232 -6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.514 5.755 -8.036 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.018 5.014 -7.620 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.959 4.418 -9.835 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.088 3.044 -9.183 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.812 5.098 -9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.405 2.916 -11.417 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.585 2.852 -12.879 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.072 5.010 -11.618 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -2.544 4.033 -12.991 1.00 0.00 H new ATOM 991 N ASN A 65 -1.926 2.518 -4.938 1.00 0.00 N ATOM 992 CA ASN A 65 -2.832 1.826 -4.027 1.00 0.00 C ATOM 993 C ASN A 65 -2.669 0.314 -4.143 1.00 0.00 C ATOM 994 O ASN A 65 -3.649 -0.431 -4.098 1.00 0.00 O ATOM 995 CB ASN A 65 -4.281 2.222 -4.324 1.00 0.00 C ATOM 996 CG ASN A 65 -4.777 1.675 -5.648 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.076 1.736 -6.659 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.991 1.138 -5.651 1.00 0.00 N ATOM 0 H ASN A 65 -2.100 2.336 -5.926 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.583 2.121 -3.008 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.924 1.860 -3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.362 3.309 -4.331 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -6.377 0.755 -6.514 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.538 1.108 -4.790 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.430 -0.131 -4.302 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.145 -1.553 -4.436 1.00 0.00 C ATOM 1007 C TYR A 66 -0.883 -2.206 -3.082 1.00 0.00 C ATOM 1008 O TYR A 66 0.244 -2.177 -2.589 1.00 0.00 O ATOM 1009 CB TYR A 66 0.060 -1.766 -5.354 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.307 -1.975 -6.807 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -0.892 -3.162 -7.232 1.00 0.00 C ATOM 1012 CD2 TYR A 66 -0.064 -0.987 -7.753 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.224 -3.357 -8.558 1.00 0.00 C ATOM 1014 CE2 TYR A 66 -0.393 -1.177 -9.083 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.972 -2.363 -9.480 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.302 -2.555 -10.801 1.00 0.00 O ATOM 0 H TYR A 66 -0.607 0.471 -4.341 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.025 -2.025 -4.873 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.721 -0.903 -5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.623 -2.631 -5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.090 -3.944 -6.514 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.389 -0.056 -7.445 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.679 -4.285 -8.872 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.197 -0.400 -9.807 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.060 -1.758 -11.318 1.00 0.00 H new ATOM 1026 N CYS A 67 -1.930 -2.804 -2.499 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.835 -3.495 -1.202 1.00 0.00 C ATOM 1028 C CYS A 67 -0.385 -3.749 -0.783 1.00 0.00 C ATOM 1029 O CYS A 67 0.371 -4.395 -1.507 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.598 -4.822 -1.272 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.295 -5.947 0.128 1.00 0.00 S ATOM 0 H CYS A 67 -2.864 -2.824 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.280 -2.845 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.666 -4.609 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.328 -5.333 -2.196 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.001 -3.239 0.388 1.00 0.00 N ATOM 1037 CA ARG A 68 1.363 -3.426 0.876 1.00 0.00 C ATOM 1038 C ARG A 68 1.555 -2.807 2.258 1.00 0.00 C ATOM 1039 O ARG A 68 0.680 -2.104 2.764 1.00 0.00 O ATOM 1040 CB ARG A 68 2.364 -2.818 -0.107 1.00 0.00 C ATOM 1041 CG ARG A 68 2.063 -1.373 -0.467 1.00 0.00 C ATOM 1042 CD ARG A 68 2.861 -0.919 -1.679 1.00 0.00 C ATOM 1043 NE ARG A 68 4.264 -1.315 -1.592 1.00 0.00 N ATOM 1044 CZ ARG A 68 5.136 -0.777 -0.741 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.754 0.181 0.094 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.393 -1.195 -0.727 1.00 0.00 N ATOM 0 H ARG A 68 -0.607 -2.701 1.008 1.00 0.00 H new ATOM 0 HA ARG A 68 1.540 -4.498 0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.364 -2.876 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.374 -3.416 -1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.998 -1.263 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.294 -0.730 0.383 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.421 -1.342 -2.582 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.796 0.165 -1.770 1.00 0.00 H new ATOM 0 HE ARG A 68 4.596 -2.047 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.788 0.509 0.086 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.426 0.589 0.744 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.693 -1.929 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.060 -0.783 -0.075 1.00 0.00 H new ATOM 1060 N ASN A 69 2.710 -3.077 2.857 1.00 0.00 N ATOM 1061 CA ASN A 69 3.035 -2.554 4.181 1.00 0.00 C ATOM 1062 C ASN A 69 4.460 -2.007 4.210 1.00 0.00 C ATOM 1063 O ASN A 69 5.348 -2.531 3.538 1.00 0.00 O ATOM 1064 CB ASN A 69 2.874 -3.646 5.244 1.00 0.00 C ATOM 1065 CG ASN A 69 3.249 -5.024 4.728 1.00 0.00 C ATOM 1066 OD1 ASN A 69 4.004 -5.153 3.764 1.00 0.00 O ATOM 1067 ND2 ASN A 69 2.722 -6.062 5.368 1.00 0.00 N ATOM 0 H ASN A 69 3.440 -3.658 2.445 1.00 0.00 H new ATOM 0 HA ASN A 69 2.344 -1.741 4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.496 -3.403 6.106 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.841 -3.661 5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 69 2.939 -7.012 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 69 2.101 -5.909 6.163 1.00 0.00 H new ATOM 1074 N PRO A 70 4.700 -0.937 4.989 1.00 0.00 N ATOM 1075 CA PRO A 70 6.024 -0.317 5.096 1.00 0.00 C ATOM 1076 C PRO A 70 6.980 -1.116 5.976 1.00 0.00 C ATOM 1077 O PRO A 70 8.144 -1.310 5.623 1.00 0.00 O ATOM 1078 CB PRO A 70 5.721 1.038 5.732 1.00 0.00 C ATOM 1079 CG PRO A 70 4.502 0.800 6.554 1.00 0.00 C ATOM 1080 CD PRO A 70 3.697 -0.242 5.819 1.00 0.00 C ATOM 0 HA PRO A 70 6.523 -0.254 4.129 1.00 0.00 H new ATOM 0 HB2 PRO A 70 6.553 1.383 6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.546 1.802 4.974 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.767 0.454 7.553 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.929 1.719 6.677 1.00 0.00 H new ATOM 0 HD2 PRO A 70 3.204 -0.927 6.509 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.917 0.212 5.208 1.00 0.00 H new ATOM 1088 N ASP A 71 6.490 -1.571 7.126 1.00 0.00 N ATOM 1089 CA ASP A 71 7.315 -2.340 8.053 1.00 0.00 C ATOM 1090 C ASP A 71 7.349 -3.820 7.668 1.00 0.00 C ATOM 1091 O ASP A 71 8.206 -4.243 6.894 1.00 0.00 O ATOM 1092 CB ASP A 71 6.808 -2.166 9.488 1.00 0.00 C ATOM 1093 CG ASP A 71 7.603 -1.132 10.261 1.00 0.00 C ATOM 1094 OD1 ASP A 71 8.754 -1.433 10.644 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.078 -0.022 10.482 1.00 0.00 O ATOM 0 H ASP A 71 5.530 -1.421 7.437 1.00 0.00 H new ATOM 0 HA ASP A 71 8.334 -1.958 7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.759 -1.872 9.466 1.00 0.00 H new ATOM 0 HB3 ASP A 71 6.860 -3.123 10.007 1.00 0.00 H new ATOM 1100 N ALA A 72 6.422 -4.609 8.211 1.00 0.00 N ATOM 1101 CA ALA A 72 6.374 -6.035 7.912 1.00 0.00 C ATOM 1102 C ALA A 72 5.006 -6.636 8.236 1.00 0.00 C ATOM 1103 O ALA A 72 4.127 -6.686 7.378 1.00 0.00 O ATOM 1104 CB ALA A 72 7.476 -6.764 8.668 1.00 0.00 C ATOM 0 H ALA A 72 5.700 -4.286 8.855 1.00 0.00 H new ATOM 0 HA ALA A 72 6.536 -6.159 6.841 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.432 -7.829 8.438 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.446 -6.368 8.368 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.340 -6.618 9.740 1.00 0.00 H new ATOM 1110 N GLU A 73 4.832 -7.096 9.473 1.00 0.00 N ATOM 1111 CA GLU A 73 3.571 -7.696 9.897 1.00 0.00 C ATOM 1112 C GLU A 73 3.228 -8.908 9.034 1.00 0.00 C ATOM 1113 O GLU A 73 3.762 -9.072 7.937 1.00 0.00 O ATOM 1114 CB GLU A 73 2.439 -6.669 9.823 1.00 0.00 C ATOM 1115 CG GLU A 73 1.216 -7.051 10.641 1.00 0.00 C ATOM 1116 CD GLU A 73 0.569 -5.856 11.313 1.00 0.00 C ATOM 1117 OE1 GLU A 73 1.306 -4.948 11.748 1.00 0.00 O ATOM 1118 OE2 GLU A 73 -0.677 -5.829 11.402 1.00 0.00 O ATOM 0 H GLU A 73 5.548 -7.064 10.198 1.00 0.00 H new ATOM 0 HA GLU A 73 3.686 -8.026 10.930 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.811 -5.705 10.170 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.144 -6.541 8.782 1.00 0.00 H new ATOM 0 HG2 GLU A 73 0.487 -7.538 9.993 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.504 -7.779 11.400 1.00 0.00 H new ATOM 1125 N ILE A 74 2.337 -9.759 9.538 1.00 0.00 N ATOM 1126 CA ILE A 74 1.929 -10.959 8.809 1.00 0.00 C ATOM 1127 C ILE A 74 1.451 -10.617 7.401 1.00 0.00 C ATOM 1128 O ILE A 74 1.821 -11.281 6.432 1.00 0.00 O ATOM 1129 CB ILE A 74 0.809 -11.738 9.538 1.00 0.00 C ATOM 1130 CG1 ILE A 74 -0.131 -10.786 10.285 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.412 -12.754 10.494 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -1.421 -11.440 10.731 1.00 0.00 C ATOM 0 H ILE A 74 1.885 -9.641 10.445 1.00 0.00 H new ATOM 0 HA ILE A 74 2.815 -11.591 8.754 1.00 0.00 H new ATOM 0 HB ILE A 74 0.220 -12.268 8.789 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.386 -10.388 11.158 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -0.366 -9.939 9.640 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.613 -13.296 11.001 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.030 -13.457 9.935 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.026 -12.239 11.232 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.038 -10.709 11.253 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.959 -11.814 9.860 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -1.196 -12.269 11.402 1.00 0.00 H new ATOM 1144 N ARG A 75 0.628 -9.579 7.292 1.00 0.00 N ATOM 1145 CA ARG A 75 0.104 -9.156 5.999 1.00 0.00 C ATOM 1146 C ARG A 75 -0.095 -7.642 5.961 1.00 0.00 C ATOM 1147 O ARG A 75 -0.329 -7.015 6.993 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.220 -9.863 5.707 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.338 -9.482 6.665 1.00 0.00 C ATOM 1150 CD ARG A 75 -3.299 -10.637 6.893 1.00 0.00 C ATOM 1151 NE ARG A 75 -3.555 -10.863 8.315 1.00 0.00 N ATOM 1152 CZ ARG A 75 -4.613 -11.522 8.783 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -5.514 -12.023 7.950 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -4.767 -11.681 10.091 1.00 0.00 N ATOM 0 H ARG A 75 0.310 -9.017 8.082 1.00 0.00 H new ATOM 0 HA ARG A 75 0.830 -9.428 5.233 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -1.530 -9.629 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.065 -10.941 5.753 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.911 -9.170 7.618 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.884 -8.627 6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.240 -10.432 6.383 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -2.888 -11.544 6.450 1.00 0.00 H new ATOM 0 HE ARG A 75 -2.883 -10.494 8.988 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -5.399 -11.905 6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.322 -12.527 8.316 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.076 -11.299 10.736 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.577 -12.186 10.452 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.006 -7.037 4.763 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.176 -5.595 4.570 1.00 0.00 C ATOM 1170 C PRO A 76 -1.285 -5.008 5.442 1.00 0.00 C ATOM 1171 O PRO A 76 -2.165 -5.727 5.913 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.539 -5.469 3.080 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.489 -6.856 2.511 1.00 0.00 C ATOM 1174 CD PRO A 76 0.265 -7.705 3.491 1.00 0.00 C ATOM 0 HA PRO A 76 0.722 -5.045 4.852 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.531 -5.035 2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.162 -4.812 2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.495 -7.246 2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 76 0.005 -6.857 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -0.089 -8.736 3.491 1.00 0.00 H new ATOM 0 HD3 PRO A 76 1.331 -7.734 3.267 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.229 -3.694 5.659 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.226 -3.014 6.480 1.00 0.00 C ATOM 1184 C TRP A 77 -2.426 -1.572 6.037 1.00 0.00 C ATOM 1185 O TRP A 77 -1.813 -0.651 6.576 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.830 -3.051 7.960 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.351 -3.126 8.196 1.00 0.00 C ATOM 1188 CD1 TRP A 77 0.415 -4.256 8.237 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.541 -2.029 8.428 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.726 -3.928 8.475 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.831 -2.569 8.596 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.377 -0.644 8.509 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.946 -1.775 8.841 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.486 0.146 8.751 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.757 -0.421 8.915 1.00 0.00 C ATOM 0 H TRP A 77 -0.506 -3.083 5.279 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.168 -3.546 6.350 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.221 -2.160 8.452 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.306 -3.911 8.431 1.00 0.00 H new ATOM 0 HD1 TRP A 77 0.043 -5.261 8.102 1.00 0.00 H new ATOM 0 HE1 TRP A 77 2.498 -4.591 8.550 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.599 -0.198 8.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.926 -2.211 8.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 1.371 1.218 8.815 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.604 0.222 9.103 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.314 -1.384 5.068 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.627 -0.055 4.569 1.00 0.00 C ATOM 1208 C CYS A 78 -5.136 0.159 4.569 1.00 0.00 C ATOM 1209 O CYS A 78 -5.891 -0.706 5.012 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.056 0.164 3.170 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.126 -1.288 2.079 1.00 0.00 S ATOM 0 H CYS A 78 -3.829 -2.138 4.613 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.163 0.675 5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.598 0.983 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -2.017 0.481 3.263 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.573 1.312 4.084 1.00 0.00 N ATOM 1217 CA TYR A 79 -6.997 1.626 4.049 1.00 0.00 C ATOM 1218 C TYR A 79 -7.648 1.090 2.776 1.00 0.00 C ATOM 1219 O TYR A 79 -7.073 0.246 2.087 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.202 3.139 4.166 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.404 3.786 5.285 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.775 3.022 6.268 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.282 5.169 5.356 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.052 3.620 7.283 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -5.560 5.770 6.370 1.00 0.00 C ATOM 1226 CZ TYR A 79 -4.948 4.993 7.329 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.228 5.591 8.338 1.00 0.00 O ATOM 0 H TYR A 79 -4.967 2.043 3.711 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.478 1.138 4.897 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.927 3.607 3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.261 3.341 4.326 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.854 1.945 6.236 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -6.759 5.784 4.607 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.571 3.014 8.036 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -5.476 6.846 6.410 1.00 0.00 H new ATOM 0 HH TYR A 79 -4.252 6.564 8.225 1.00 0.00 H new ATOM 1237 N THR A 80 -8.851 1.571 2.472 1.00 0.00 N ATOM 1238 CA THR A 80 -9.573 1.121 1.289 1.00 0.00 C ATOM 1239 C THR A 80 -10.133 2.295 0.495 1.00 0.00 C ATOM 1240 O THR A 80 -9.967 3.453 0.874 1.00 0.00 O ATOM 1241 CB THR A 80 -10.708 0.175 1.685 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.836 0.905 2.134 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.327 -0.800 2.778 1.00 0.00 C ATOM 0 H THR A 80 -9.344 2.270 3.028 1.00 0.00 H new ATOM 0 HA THR A 80 -8.864 0.589 0.654 1.00 0.00 H new ATOM 0 HB THR A 80 -10.936 -0.391 0.782 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.638 0.588 1.668 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.179 -1.440 3.008 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.492 -1.415 2.442 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.035 -0.249 3.672 1.00 0.00 H new ATOM 1251 N MET A 81 -10.797 1.980 -0.613 1.00 0.00 N ATOM 1252 CA MET A 81 -11.386 2.997 -1.475 1.00 0.00 C ATOM 1253 C MET A 81 -12.856 3.228 -1.126 1.00 0.00 C ATOM 1254 O MET A 81 -13.656 3.593 -1.987 1.00 0.00 O ATOM 1255 CB MET A 81 -11.256 2.578 -2.941 1.00 0.00 C ATOM 1256 CG MET A 81 -11.268 3.744 -3.915 1.00 0.00 C ATOM 1257 SD MET A 81 -9.611 4.302 -4.354 1.00 0.00 S ATOM 1258 CE MET A 81 -8.878 4.500 -2.732 1.00 0.00 C ATOM 0 H MET A 81 -10.941 1.023 -0.935 1.00 0.00 H new ATOM 0 HA MET A 81 -10.848 3.932 -1.318 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.329 2.019 -3.069 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.073 1.901 -3.189 1.00 0.00 H new ATOM 0 HG2 MET A 81 -11.800 3.450 -4.820 1.00 0.00 H new ATOM 0 HG3 MET A 81 -11.822 4.574 -3.475 1.00 0.00 H new ATOM 0 HE1 MET A 81 -7.860 4.876 -2.836 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.469 5.207 -2.150 1.00 0.00 H new ATOM 0 HE3 MET A 81 -8.858 3.537 -2.222 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.203 3.010 0.139 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.574 3.196 0.598 1.00 0.00 C ATOM 1270 C ASP A 82 -14.608 4.020 1.885 1.00 0.00 C ATOM 1271 O ASP A 82 -13.842 3.761 2.814 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.244 1.841 0.830 1.00 0.00 C ATOM 1273 CG ASP A 82 -15.300 1.000 -0.431 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -14.229 0.544 -0.887 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -16.411 0.799 -0.962 1.00 0.00 O ATOM 0 H ASP A 82 -12.553 2.704 0.864 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.121 3.736 -0.175 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -14.700 1.297 1.602 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -16.256 1.998 1.204 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.496 5.028 1.960 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.617 5.886 3.139 1.00 0.00 C ATOM 1282 C PRO A 83 -16.434 5.236 4.254 1.00 0.00 C ATOM 1283 O PRO A 83 -17.408 5.812 4.738 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.339 7.115 2.592 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.194 6.583 1.494 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.448 5.415 0.899 1.00 0.00 C ATOM 0 HA PRO A 83 -14.650 6.102 3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -16.938 7.600 3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.633 7.859 2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.165 6.269 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.380 7.349 0.741 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.122 4.596 0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.932 5.696 -0.019 1.00 0.00 H new ATOM 1294 N SER A 84 -16.031 4.035 4.657 1.00 0.00 N ATOM 1295 CA SER A 84 -16.728 3.313 5.715 1.00 0.00 C ATOM 1296 C SER A 84 -15.835 2.236 6.325 1.00 0.00 C ATOM 1297 O SER A 84 -16.323 1.221 6.821 1.00 0.00 O ATOM 1298 CB SER A 84 -18.009 2.679 5.169 1.00 0.00 C ATOM 1299 OG SER A 84 -19.116 3.549 5.327 1.00 0.00 O ATOM 0 H SER A 84 -15.227 3.542 4.268 1.00 0.00 H new ATOM 0 HA SER A 84 -16.986 4.028 6.496 1.00 0.00 H new ATOM 0 HB2 SER A 84 -17.879 2.439 4.114 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.203 1.740 5.687 1.00 0.00 H new ATOM 0 HG SER A 84 -18.829 4.474 5.178 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.525 2.463 6.286 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.567 1.510 6.837 1.00 0.00 C ATOM 1307 C VAL A 85 -12.480 2.219 7.629 1.00 0.00 C ATOM 1308 O VAL A 85 -12.325 1.994 8.830 1.00 0.00 O ATOM 1309 CB VAL A 85 -12.880 0.669 5.740 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.563 -0.726 6.253 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -13.732 0.605 4.482 1.00 0.00 C ATOM 0 H VAL A 85 -14.103 3.298 5.879 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.144 0.852 7.487 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.941 1.158 5.480 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.079 -1.302 5.464 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.896 -0.655 7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.486 -1.223 6.551 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.222 0.006 3.727 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.694 0.150 4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -13.891 1.613 4.099 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.712 3.056 6.932 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.604 3.797 7.533 1.00 0.00 C ATOM 1323 C ARG A 86 -9.334 2.951 7.508 1.00 0.00 C ATOM 1324 O ARG A 86 -8.236 3.466 7.301 1.00 0.00 O ATOM 1325 CB ARG A 86 -10.928 4.220 8.971 1.00 0.00 C ATOM 1326 CG ARG A 86 -10.133 5.425 9.446 1.00 0.00 C ATOM 1327 CD ARG A 86 -10.880 6.199 10.520 1.00 0.00 C ATOM 1328 NE ARG A 86 -10.031 7.197 11.165 1.00 0.00 N ATOM 1329 CZ ARG A 86 -9.118 6.907 12.090 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -8.932 5.652 12.478 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -8.388 7.876 12.626 1.00 0.00 N ATOM 0 H ARG A 86 -11.840 3.239 5.937 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.446 4.701 6.945 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -11.992 4.446 9.043 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.734 3.381 9.640 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -9.170 5.096 9.837 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -9.926 6.081 8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -11.745 6.691 10.076 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -11.258 5.505 11.271 1.00 0.00 H new ATOM 0 HE ARG A 86 -10.144 8.173 10.891 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -9.490 4.903 12.067 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.231 5.436 13.187 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -8.526 8.842 12.330 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -7.688 7.655 13.335 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.499 1.645 7.707 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.379 0.714 7.695 1.00 0.00 C ATOM 1347 C TRP A 87 -8.886 -0.722 7.557 1.00 0.00 C ATOM 1348 O TRP A 87 -9.984 -1.047 8.011 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.519 0.889 8.960 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.291 -0.370 9.742 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.241 -1.182 10.290 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.027 -0.956 10.062 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.645 -2.244 10.923 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.286 -2.126 10.798 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.700 -0.608 9.794 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.269 -2.946 11.270 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.690 -1.424 10.266 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.978 -2.582 10.996 1.00 0.00 C ATOM 0 H TRP A 87 -10.404 1.208 7.879 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.748 0.931 6.833 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.552 1.301 8.671 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.997 1.622 9.609 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.306 -1.014 10.234 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.134 -2.997 11.407 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.468 0.282 9.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.489 -3.840 11.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.661 -1.163 10.068 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.167 -3.201 11.350 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.082 -1.577 6.939 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.449 -2.976 6.754 1.00 0.00 C ATOM 1371 C GLU A 88 -7.222 -3.815 6.422 1.00 0.00 C ATOM 1372 O GLU A 88 -6.171 -3.283 6.069 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.494 -3.112 5.645 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.881 -3.460 6.157 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.922 -3.496 5.054 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -11.540 -3.361 3.872 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -13.118 -3.660 5.372 1.00 0.00 O ATOM 0 H GLU A 88 -7.170 -1.327 6.557 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.877 -3.342 7.687 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.545 -2.176 5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -9.170 -3.882 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.848 -4.431 6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.180 -2.730 6.909 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.367 -5.132 6.519 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.272 -6.039 6.209 1.00 0.00 C ATOM 1386 C TYR A 89 -6.318 -6.434 4.741 1.00 0.00 C ATOM 1387 O TYR A 89 -7.220 -6.023 4.014 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.336 -7.279 7.095 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.945 -7.000 8.525 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.642 -6.066 9.278 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.876 -7.659 9.117 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.287 -5.797 10.583 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.512 -7.395 10.424 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.221 -6.462 11.154 1.00 0.00 C ATOM 1395 OH TYR A 89 -4.863 -6.195 12.455 1.00 0.00 O ATOM 0 H TYR A 89 -8.230 -5.593 6.809 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.330 -5.526 6.405 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.348 -7.683 7.073 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.677 -8.046 6.687 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.476 -5.541 8.835 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.320 -8.389 8.547 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.841 -5.069 11.156 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.678 -7.915 10.871 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.094 -6.749 12.703 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.349 -7.228 4.307 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.297 -7.670 2.920 1.00 0.00 C ATOM 1407 C CYS A 90 -5.484 -9.177 2.826 1.00 0.00 C ATOM 1408 O CYS A 90 -5.148 -9.909 3.755 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.970 -7.267 2.279 1.00 0.00 C ATOM 1410 SG CYS A 90 -4.126 -6.707 0.552 1.00 0.00 S ATOM 0 H CYS A 90 -4.591 -7.578 4.893 1.00 0.00 H new ATOM 0 HA CYS A 90 -6.110 -7.185 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.519 -6.470 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.287 -8.116 2.315 1.00 0.00 H new ATOM 1415 N ASN A 91 -6.025 -9.634 1.697 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.259 -11.062 1.479 1.00 0.00 C ATOM 1417 C ASN A 91 -5.022 -11.877 1.848 1.00 0.00 C ATOM 1418 O ASN A 91 -4.154 -12.122 1.011 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.649 -11.344 0.022 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.080 -10.332 -0.957 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -4.862 -9.870 -0.697 1.00 0.00 O flip ATOM 1422 ND2 ASN A 91 -6.729 -9.971 -1.939 1.00 0.00 N flip ATOM 0 H ASN A 91 -6.309 -9.037 0.920 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.086 -11.360 2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -6.303 -12.340 -0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -7.736 -11.349 -0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -7.662 -10.351 -2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -6.334 -9.292 -2.590 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.951 -12.283 3.109 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.829 -13.057 3.612 1.00 0.00 C ATOM 1431 C LEU A 92 -4.234 -13.835 4.859 1.00 0.00 C ATOM 1432 O LEU A 92 -4.520 -13.253 5.905 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.651 -12.133 3.933 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.659 -11.926 2.787 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.077 -10.748 1.919 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.255 -11.713 3.334 1.00 0.00 C ATOM 0 H LEU A 92 -5.667 -12.085 3.808 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.525 -13.765 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -3.043 -11.161 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.113 -12.539 4.790 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.658 -12.823 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.358 -10.619 1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.065 -10.938 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.108 -9.843 2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.440 -11.567 2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.244 -10.832 3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.047 -12.587 3.911 1.00 0.00 H new ATOM 1448 N THR A 93 -4.245 -15.152 4.735 1.00 0.00 N ATOM 1449 CA THR A 93 -4.603 -16.035 5.836 1.00 0.00 C ATOM 1450 C THR A 93 -3.745 -17.286 5.809 1.00 0.00 C ATOM 1451 O THR A 93 -3.168 -17.636 4.783 1.00 0.00 O ATOM 1452 CB THR A 93 -6.083 -16.426 5.780 1.00 0.00 C ATOM 1453 OG1 THR A 93 -6.383 -17.132 4.592 1.00 0.00 O ATOM 1454 CG2 THR A 93 -7.012 -15.241 5.863 1.00 0.00 C ATOM 0 H THR A 93 -4.007 -15.639 3.871 1.00 0.00 H new ATOM 0 HA THR A 93 -4.426 -15.493 6.765 1.00 0.00 H new ATOM 0 HB THR A 93 -6.244 -17.058 6.653 1.00 0.00 H new ATOM 0 HG1 THR A 93 -7.028 -16.620 4.061 1.00 0.00 H new ATOM 0 HG21 THR A 93 -8.045 -15.585 5.818 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.846 -14.713 6.802 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.817 -14.567 5.029 1.00 0.00 H new ATOM 1462 N ARG A 94 -3.663 -17.957 6.942 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.868 -19.165 7.045 1.00 0.00 C ATOM 1464 C ARG A 94 -3.404 -20.250 6.115 1.00 0.00 C ATOM 1465 O ARG A 94 -4.509 -20.758 6.303 1.00 0.00 O ATOM 1466 CB ARG A 94 -2.872 -19.642 8.492 1.00 0.00 C ATOM 1467 CG ARG A 94 -1.674 -19.150 9.284 1.00 0.00 C ATOM 1468 CD ARG A 94 -2.089 -18.551 10.618 1.00 0.00 C ATOM 1469 NE ARG A 94 -2.325 -19.577 11.629 1.00 0.00 N ATOM 1470 CZ ARG A 94 -1.369 -20.350 12.140 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -0.112 -20.215 11.738 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -1.671 -21.261 13.056 1.00 0.00 N ATOM 0 H ARG A 94 -4.137 -17.686 7.804 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.844 -18.949 6.739 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -3.786 -19.301 8.978 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.889 -20.732 8.509 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -0.986 -19.978 9.455 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -1.135 -18.403 8.702 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -1.312 -17.870 10.967 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -2.995 -17.959 10.484 1.00 0.00 H new ATOM 0 HE ARG A 94 -3.279 -19.710 11.964 1.00 0.00 H new ATOM 0 HH11 ARG A 94 0.126 -19.516 11.034 1.00 0.00 H new ATOM 0 HH12 ARG A 94 0.616 -20.810 12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -2.636 -21.369 13.369 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -0.938 -21.853 13.447 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.607 -20.591 5.105 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.989 -21.608 4.131 1.00 0.00 C ATOM 1488 C CYS A 95 -2.605 -23.004 4.624 1.00 0.00 C ATOM 1489 O CYS A 95 -1.534 -23.192 5.201 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.318 -21.325 2.784 1.00 0.00 C ATOM 1491 SG CYS A 95 -3.427 -21.487 1.344 1.00 0.00 S ATOM 0 H CYS A 95 -1.690 -20.176 4.940 1.00 0.00 H new ATOM 0 HA CYS A 95 -4.071 -21.573 4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.908 -20.315 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.478 -22.008 2.659 1.00 0.00 H new