USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 269 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 29 CYS SG : rot -153:sc= -2.01! USER MOD Set 1.2: A 32 CYS SG : rot 55:sc= 0.553! USER MOD Set 1.3: A 35 TYR OH : rot 160:sc= -0.497 USER MOD Set 1.4: A 51 HIS : no HE2:sc= -10.9! C(o=-15!,f=-12!) USER MOD Set 1.5: A 55 HIS : no HE2:sc= -1.89! K(o=-15!,f=-12) USER MOD Set 2.1: A 14 CYS SG : rot 127:sc= 1.67 USER MOD Set 2.2: A 17 CYS SG : rot -70:sc= 0.0511 USER MOD Set 2.3: A 38 CYS SG : rot -46:sc= 0.76 USER MOD Set 2.4: A 41 CYS SG : rot 141:sc= 0.719 USER MOD Set 2.5: A 46 HIS : no HE2:sc= -1.5 X(o=1.7,f=1.9) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00756 X(o=-0.0076,f=-0.0076) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -3.35! C(o=-3.3!,f=-6.3!) USER MOD Single : A 36 GLN : amide:sc= -2.18 K(o=-2.2,f=-11!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.0282 X(o=-0.028,f=-0.028) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc=-0.00558 K(o=-0.0056,f=-0.96) USER MOD Single : A 57 MET CE :methyl -110:sc= -2.92 (180deg=-4.3!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.591 -1.187 2.054 1.00 0.00 N ATOM 165 CA CYS A 14 -9.430 -2.582 2.445 1.00 0.00 C ATOM 166 C CYS A 14 -10.602 -3.424 1.950 1.00 0.00 C ATOM 167 O CYS A 14 -11.508 -2.918 1.288 1.00 0.00 O ATOM 168 CB CYS A 14 -9.312 -2.697 3.966 1.00 0.00 C ATOM 169 SG CYS A 14 -8.297 -4.101 4.529 1.00 0.00 S ATOM 0 HA CYS A 14 -8.515 -2.958 1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.885 -1.774 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.311 -2.791 4.391 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.372 -3.672 5.336 1.00 0.00 H new ATOM 174 N SER A 15 -10.578 -4.712 2.277 1.00 0.00 N ATOM 175 CA SER A 15 -11.636 -5.626 1.863 1.00 0.00 C ATOM 176 C SER A 15 -12.586 -5.917 3.020 1.00 0.00 C ATOM 177 O SER A 15 -13.804 -5.962 2.842 1.00 0.00 O ATOM 178 CB SER A 15 -11.035 -6.933 1.341 1.00 0.00 C ATOM 179 OG SER A 15 -12.048 -7.886 1.066 1.00 0.00 O ATOM 0 H SER A 15 -9.837 -5.146 2.828 1.00 0.00 H new ATOM 0 HA SER A 15 -12.201 -5.149 1.062 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.460 -6.737 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.341 -7.338 2.078 1.00 0.00 H new ATOM 0 HG SER A 15 -11.639 -8.712 0.732 1.00 0.00 H new ATOM 185 N TYR A 16 -12.021 -6.113 4.206 1.00 0.00 N ATOM 186 CA TYR A 16 -12.817 -6.402 5.394 1.00 0.00 C ATOM 187 C TYR A 16 -13.187 -5.116 6.127 1.00 0.00 C ATOM 188 O TYR A 16 -14.350 -4.711 6.146 1.00 0.00 O ATOM 189 CB TYR A 16 -12.050 -7.335 6.332 1.00 0.00 C ATOM 190 CG TYR A 16 -12.849 -7.767 7.541 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.229 -6.849 8.512 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.224 -9.094 7.712 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.957 -7.240 9.619 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.954 -9.494 8.814 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.318 -8.563 9.765 1.00 0.00 C ATOM 196 OH TYR A 16 -15.045 -8.957 10.865 1.00 0.00 O ATOM 0 H TYR A 16 -11.015 -6.077 4.371 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.736 -6.894 5.075 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.739 -8.220 5.777 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.142 -6.834 6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.950 -5.812 8.399 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.940 -9.825 6.970 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.242 -6.514 10.366 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.238 -10.529 8.931 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.218 -9.920 10.815 1.00 0.00 H new ATOM 206 N CYS A 17 -12.190 -4.478 6.730 1.00 0.00 N ATOM 207 CA CYS A 17 -12.408 -3.238 7.465 1.00 0.00 C ATOM 208 C CYS A 17 -12.795 -2.106 6.519 1.00 0.00 C ATOM 209 O CYS A 17 -13.318 -1.076 6.946 1.00 0.00 O ATOM 210 CB CYS A 17 -11.149 -2.856 8.246 1.00 0.00 C ATOM 211 SG CYS A 17 -9.818 -2.158 7.217 1.00 0.00 S ATOM 0 H CYS A 17 -11.222 -4.800 6.724 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.228 -3.399 8.165 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.417 -2.131 9.015 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.771 -3.740 8.760 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.314 -3.093 6.467 1.00 0.00 H new ATOM 331 N ARG A 26 -0.762 -3.273 1.159 1.00 0.00 N ATOM 332 CA ARG A 26 -1.537 -4.354 0.561 1.00 0.00 C ATOM 333 C ARG A 26 -0.941 -5.712 0.917 1.00 0.00 C ATOM 334 O ARG A 26 0.110 -6.095 0.403 1.00 0.00 O ATOM 335 CB ARG A 26 -1.590 -4.191 -0.959 1.00 0.00 C ATOM 336 CG ARG A 26 -2.328 -5.316 -1.667 1.00 0.00 C ATOM 337 CD ARG A 26 -1.784 -5.545 -3.068 1.00 0.00 C ATOM 338 NE ARG A 26 -2.478 -4.735 -4.064 1.00 0.00 N ATOM 339 CZ ARG A 26 -2.552 -5.056 -5.351 1.00 0.00 C ATOM 340 NH1 ARG A 26 -1.977 -6.166 -5.795 1.00 0.00 N ATOM 341 NH2 ARG A 26 -3.202 -4.267 -6.197 1.00 0.00 N ATOM 0 HA ARG A 26 -2.550 -4.305 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.074 -3.244 -1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.572 -4.136 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.238 -6.234 -1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.390 -5.077 -1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.720 -5.309 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.881 -6.599 -3.327 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.931 -3.875 -3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.477 -6.775 -5.148 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.035 -6.410 -6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.646 -3.413 -5.859 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.258 -4.515 -7.185 1.00 0.00 H new ATOM 355 N TYR A 27 -1.619 -6.436 1.801 1.00 0.00 N ATOM 356 CA TYR A 27 -1.155 -7.751 2.228 1.00 0.00 C ATOM 357 C TYR A 27 -1.990 -8.857 1.591 1.00 0.00 C ATOM 358 O TYR A 27 -3.095 -9.156 2.045 1.00 0.00 O ATOM 359 CB TYR A 27 -1.215 -7.865 3.753 1.00 0.00 C ATOM 360 CG TYR A 27 -0.279 -6.917 4.468 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.077 -7.201 4.578 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.750 -5.739 5.034 1.00 0.00 C ATOM 363 CE1 TYR A 27 1.936 -6.338 5.232 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.102 -4.871 5.688 1.00 0.00 C ATOM 365 CZ TYR A 27 1.444 -5.174 5.784 1.00 0.00 C ATOM 366 OH TYR A 27 2.296 -4.312 6.436 1.00 0.00 O ATOM 0 H TYR A 27 -2.491 -6.135 2.236 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.122 -7.868 1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.236 -7.673 4.083 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.974 -8.888 4.042 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.466 -8.111 4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.800 -5.498 4.961 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.987 -6.574 5.310 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.281 -3.959 6.122 1.00 0.00 H new ATOM 0 HH TYR A 27 1.791 -3.540 6.765 1.00 0.00 H new ATOM 376 N ARG A 28 -1.454 -9.462 0.536 1.00 0.00 N ATOM 377 CA ARG A 28 -2.148 -10.535 -0.165 1.00 0.00 C ATOM 378 C ARG A 28 -1.729 -11.898 0.376 1.00 0.00 C ATOM 379 O ARG A 28 -0.553 -12.262 0.330 1.00 0.00 O ATOM 380 CB ARG A 28 -1.863 -10.460 -1.666 1.00 0.00 C ATOM 381 CG ARG A 28 -2.787 -11.327 -2.505 1.00 0.00 C ATOM 382 CD ARG A 28 -2.355 -11.353 -3.963 1.00 0.00 C ATOM 383 NE ARG A 28 -1.248 -12.278 -4.189 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.387 -13.598 -4.220 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.580 -14.147 -4.039 1.00 0.00 N ATOM 386 NH2 ARG A 28 -0.331 -14.373 -4.431 1.00 0.00 N ATOM 0 H ARG A 28 -0.541 -9.227 0.148 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.218 -10.411 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.954 -9.424 -1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.831 -10.762 -1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.795 -12.342 -2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.807 -10.949 -2.433 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.201 -11.641 -4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.058 -10.350 -4.271 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.316 -11.888 -4.331 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.394 -13.555 -3.875 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.684 -15.161 -4.063 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.589 -13.955 -4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.439 -15.387 -4.455 1.00 0.00 H new ATOM 400 N CYS A 29 -2.698 -12.649 0.889 1.00 0.00 N ATOM 401 CA CYS A 29 -2.430 -13.972 1.440 1.00 0.00 C ATOM 402 C CYS A 29 -1.580 -14.799 0.481 1.00 0.00 C ATOM 403 O CYS A 29 -1.487 -14.489 -0.707 1.00 0.00 O ATOM 404 CB CYS A 29 -3.744 -14.701 1.733 1.00 0.00 C ATOM 405 SG CYS A 29 -3.541 -16.466 2.136 1.00 0.00 S ATOM 0 H CYS A 29 -3.676 -12.364 0.935 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.877 -13.845 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.245 -14.205 2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.399 -14.610 0.866 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.620 -17.113 1.808 1.00 0.00 H new ATOM 410 N GLN A 30 -0.962 -15.853 1.004 1.00 0.00 N ATOM 411 CA GLN A 30 -0.119 -16.724 0.194 1.00 0.00 C ATOM 412 C GLN A 30 -0.961 -17.557 -0.767 1.00 0.00 C ATOM 413 O GLN A 30 -0.975 -17.305 -1.971 1.00 0.00 O ATOM 414 CB GLN A 30 0.711 -17.644 1.092 1.00 0.00 C ATOM 415 CG GLN A 30 1.988 -16.999 1.608 1.00 0.00 C ATOM 416 CD GLN A 30 3.070 -18.015 1.918 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.829 -19.003 2.613 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.271 -17.777 1.404 1.00 0.00 N ATOM 0 H GLN A 30 -1.029 -16.124 1.985 1.00 0.00 H new ATOM 0 HA GLN A 30 0.553 -16.096 -0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.102 -17.955 1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.968 -18.546 0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.360 -16.293 0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.764 -16.427 2.508 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.426 -16.946 0.834 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.038 -18.426 1.579 1.00 0.00 H new ATOM 427 N GLN A 31 -1.661 -18.548 -0.225 1.00 0.00 N ATOM 428 CA GLN A 31 -2.505 -19.418 -1.036 1.00 0.00 C ATOM 429 C GLN A 31 -3.982 -19.133 -0.784 1.00 0.00 C ATOM 430 O GLN A 31 -4.530 -19.511 0.251 1.00 0.00 O ATOM 431 CB GLN A 31 -2.198 -20.886 -0.735 1.00 0.00 C ATOM 432 CG GLN A 31 -2.474 -21.818 -1.904 1.00 0.00 C ATOM 433 CD GLN A 31 -2.622 -23.264 -1.475 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.638 -23.997 -1.372 1.00 0.00 O ATOM 435 NE2 GLN A 31 -3.857 -23.684 -1.223 1.00 0.00 N ATOM 0 H GLN A 31 -1.661 -18.769 0.771 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.289 -19.217 -2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.151 -20.978 -0.447 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.793 -21.205 0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.384 -21.499 -2.411 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.662 -21.739 -2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.644 -23.042 -1.321 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.018 -24.648 -0.931 1.00 0.00 H new ATOM 444 N CYS A 32 -4.620 -18.462 -1.737 1.00 0.00 N ATOM 445 CA CYS A 32 -6.034 -18.125 -1.619 1.00 0.00 C ATOM 446 C CYS A 32 -6.545 -17.471 -2.900 1.00 0.00 C ATOM 447 O CYS A 32 -5.771 -17.168 -3.808 1.00 0.00 O ATOM 448 CB CYS A 32 -6.258 -17.188 -0.430 1.00 0.00 C ATOM 449 SG CYS A 32 -6.665 -18.045 1.125 1.00 0.00 S ATOM 0 H CYS A 32 -4.180 -18.141 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.591 -19.048 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.360 -16.590 -0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.065 -16.496 -0.673 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.745 -18.925 1.389 1.00 0.00 H new ATOM 454 N HIS A 33 -7.856 -17.256 -2.965 1.00 0.00 N ATOM 455 CA HIS A 33 -8.471 -16.637 -4.134 1.00 0.00 C ATOM 456 C HIS A 33 -8.341 -15.118 -4.076 1.00 0.00 C ATOM 457 O HIS A 33 -7.563 -14.524 -4.822 1.00 0.00 O ATOM 458 CB HIS A 33 -9.946 -17.030 -4.228 1.00 0.00 C ATOM 459 CG HIS A 33 -10.173 -18.511 -4.209 1.00 0.00 C ATOM 460 ND1 HIS A 33 -11.224 -19.102 -3.541 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.478 -19.520 -4.783 1.00 0.00 C ATOM 462 CE1 HIS A 33 -11.165 -20.412 -3.704 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.115 -20.692 -4.454 1.00 0.00 N ATOM 0 H HIS A 33 -8.512 -17.501 -2.223 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.949 -16.995 -5.021 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.488 -16.577 -3.398 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.366 -16.618 -5.146 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.588 -19.422 -5.387 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.858 -21.131 -3.293 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.824 -21.626 -4.742 1.00 0.00 H new ATOM 471 N ASN A 34 -9.107 -14.496 -3.186 1.00 0.00 N ATOM 472 CA ASN A 34 -9.078 -13.046 -3.033 1.00 0.00 C ATOM 473 C ASN A 34 -9.034 -12.656 -1.558 1.00 0.00 C ATOM 474 O ASN A 34 -10.072 -12.443 -0.931 1.00 0.00 O ATOM 475 CB ASN A 34 -10.301 -12.417 -3.703 1.00 0.00 C ATOM 476 CG ASN A 34 -10.566 -12.992 -5.080 1.00 0.00 C ATOM 477 OD1 ASN A 34 -9.694 -13.619 -5.682 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.775 -12.781 -5.587 1.00 0.00 N ATOM 0 H ASN A 34 -9.755 -14.973 -2.560 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.176 -12.672 -3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.177 -12.572 -3.073 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.154 -11.340 -3.784 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.011 -13.144 -6.510 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.467 -12.256 -5.053 1.00 0.00 H new ATOM 485 N TYR A 35 -7.827 -12.563 -1.012 1.00 0.00 N ATOM 486 CA TYR A 35 -7.648 -12.200 0.388 1.00 0.00 C ATOM 487 C TYR A 35 -6.584 -11.116 0.538 1.00 0.00 C ATOM 488 O TYR A 35 -5.387 -11.394 0.472 1.00 0.00 O ATOM 489 CB TYR A 35 -7.258 -13.430 1.210 1.00 0.00 C ATOM 490 CG TYR A 35 -7.732 -13.375 2.645 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.084 -13.456 2.954 1.00 0.00 C ATOM 492 CD2 TYR A 35 -6.827 -13.242 3.691 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.521 -13.406 4.264 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.255 -13.192 5.003 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.603 -13.274 5.285 1.00 0.00 C ATOM 496 OH TYR A 35 -9.034 -13.224 6.590 1.00 0.00 O ATOM 0 H TYR A 35 -6.958 -12.734 -1.518 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.595 -11.808 0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.670 -14.320 0.734 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.173 -13.535 1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.806 -13.560 2.157 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.771 -13.177 3.474 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.576 -13.470 4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.538 -13.089 5.804 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.292 -13.450 7.189 1.00 0.00 H new ATOM 506 N GLN A 36 -7.032 -9.881 0.741 1.00 0.00 N ATOM 507 CA GLN A 36 -6.119 -8.756 0.901 1.00 0.00 C ATOM 508 C GLN A 36 -6.442 -7.968 2.167 1.00 0.00 C ATOM 509 O GLN A 36 -7.529 -7.403 2.298 1.00 0.00 O ATOM 510 CB GLN A 36 -6.192 -7.836 -0.319 1.00 0.00 C ATOM 511 CG GLN A 36 -5.428 -8.361 -1.524 1.00 0.00 C ATOM 512 CD GLN A 36 -6.286 -9.226 -2.426 1.00 0.00 C ATOM 513 OE1 GLN A 36 -7.040 -10.079 -1.955 1.00 0.00 O ATOM 514 NE2 GLN A 36 -6.177 -9.011 -3.732 1.00 0.00 N ATOM 0 H GLN A 36 -8.020 -9.635 0.798 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.107 -9.151 0.990 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.237 -7.695 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.799 -6.856 -0.049 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.038 -7.520 -2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.570 -8.939 -1.182 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.540 -8.294 -4.079 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.730 -9.563 -4.388 1.00 0.00 H new ATOM 523 N LEU A 37 -5.493 -7.935 3.096 1.00 0.00 N ATOM 524 CA LEU A 37 -5.677 -7.217 4.352 1.00 0.00 C ATOM 525 C LEU A 37 -4.664 -6.084 4.485 1.00 0.00 C ATOM 526 O LEU A 37 -3.668 -6.040 3.762 1.00 0.00 O ATOM 527 CB LEU A 37 -5.544 -8.177 5.535 1.00 0.00 C ATOM 528 CG LEU A 37 -6.539 -9.337 5.573 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.267 -10.235 6.770 1.00 0.00 C ATOM 530 CD2 LEU A 37 -7.968 -8.814 5.611 1.00 0.00 C ATOM 0 H LEU A 37 -4.588 -8.397 3.003 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.678 -6.786 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.535 -8.590 5.530 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.650 -7.604 6.456 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.413 -9.927 4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.985 -11.055 6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.257 -10.638 6.700 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.364 -9.656 7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.662 -9.654 5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.107 -8.200 6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.159 -8.213 4.722 1.00 0.00 H new ATOM 542 N CYS A 38 -4.923 -5.171 5.415 1.00 0.00 N ATOM 543 CA CYS A 38 -4.034 -4.039 5.645 1.00 0.00 C ATOM 544 C CYS A 38 -3.249 -4.219 6.941 1.00 0.00 C ATOM 545 O CYS A 38 -3.484 -5.164 7.694 1.00 0.00 O ATOM 546 CB CYS A 38 -4.835 -2.737 5.697 1.00 0.00 C ATOM 547 SG CYS A 38 -6.007 -2.641 7.089 1.00 0.00 S ATOM 0 H CYS A 38 -5.742 -5.193 6.022 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.327 -3.990 4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.142 -1.898 5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.386 -2.624 4.763 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.674 -3.754 7.172 1.00 0.00 H new ATOM 552 N GLN A 39 -2.317 -3.305 7.193 1.00 0.00 N ATOM 553 CA GLN A 39 -1.498 -3.364 8.398 1.00 0.00 C ATOM 554 C GLN A 39 -2.352 -3.673 9.623 1.00 0.00 C ATOM 555 O GLN A 39 -2.087 -4.630 10.350 1.00 0.00 O ATOM 556 CB GLN A 39 -0.755 -2.041 8.599 1.00 0.00 C ATOM 557 CG GLN A 39 0.446 -2.153 9.524 1.00 0.00 C ATOM 558 CD GLN A 39 1.085 -0.809 9.815 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.941 -0.264 10.910 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.796 -0.267 8.834 1.00 0.00 N ATOM 0 H GLN A 39 -2.111 -2.516 6.580 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.771 -4.167 8.274 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.423 -1.669 7.630 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.447 -1.303 9.004 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.136 -2.614 10.462 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.187 -2.813 9.073 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.889 -0.754 7.942 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.249 0.636 8.972 1.00 0.00 H new ATOM 569 N ASP A 40 -3.376 -2.856 9.845 1.00 0.00 N ATOM 570 CA ASP A 40 -4.269 -3.043 10.983 1.00 0.00 C ATOM 571 C ASP A 40 -4.888 -4.437 10.964 1.00 0.00 C ATOM 572 O ASP A 40 -4.592 -5.271 11.820 1.00 0.00 O ATOM 573 CB ASP A 40 -5.371 -1.982 10.972 1.00 0.00 C ATOM 574 CG ASP A 40 -6.300 -2.100 12.164 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.796 -2.162 13.306 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.531 -2.131 11.956 1.00 0.00 O ATOM 0 H ASP A 40 -3.608 -2.059 9.253 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.683 -2.938 11.896 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.917 -0.991 10.965 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.950 -2.073 10.053 1.00 0.00 H new ATOM 581 N CYS A 41 -5.750 -4.683 9.983 1.00 0.00 N ATOM 582 CA CYS A 41 -6.413 -5.975 9.853 1.00 0.00 C ATOM 583 C CYS A 41 -5.495 -7.106 10.309 1.00 0.00 C ATOM 584 O CYS A 41 -5.853 -7.896 11.183 1.00 0.00 O ATOM 585 CB CYS A 41 -6.843 -6.208 8.403 1.00 0.00 C ATOM 586 SG CYS A 41 -8.450 -5.463 7.977 1.00 0.00 S ATOM 0 H CYS A 41 -6.006 -4.004 9.266 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.297 -5.967 10.491 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.079 -5.803 7.739 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.891 -7.281 8.217 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.393 -4.964 6.778 1.00 0.00 H new ATOM 591 N PHE A 42 -4.310 -7.176 9.713 1.00 0.00 N ATOM 592 CA PHE A 42 -3.340 -8.209 10.057 1.00 0.00 C ATOM 593 C PHE A 42 -2.996 -8.159 11.543 1.00 0.00 C ATOM 594 O PHE A 42 -3.054 -9.173 12.239 1.00 0.00 O ATOM 595 CB PHE A 42 -2.069 -8.045 9.222 1.00 0.00 C ATOM 596 CG PHE A 42 -1.243 -9.296 9.133 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.785 -10.464 8.620 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.074 -9.305 9.562 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.027 -11.617 8.539 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.836 -10.455 9.483 1.00 0.00 C ATOM 601 CZ PHE A 42 0.285 -11.613 8.969 1.00 0.00 C ATOM 0 H PHE A 42 -3.998 -6.529 8.989 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.787 -9.179 9.838 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.344 -7.729 8.216 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.462 -7.248 9.652 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.810 -10.473 8.280 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.511 -8.402 9.963 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.461 -12.521 8.139 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.861 -10.449 9.823 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.879 -12.513 8.904 1.00 0.00 H new ATOM 611 N TRP A 43 -2.637 -6.973 12.021 1.00 0.00 N ATOM 612 CA TRP A 43 -2.283 -6.790 13.424 1.00 0.00 C ATOM 613 C TRP A 43 -3.324 -7.429 14.336 1.00 0.00 C ATOM 614 O TRP A 43 -2.982 -8.067 15.332 1.00 0.00 O ATOM 615 CB TRP A 43 -2.149 -5.301 13.747 1.00 0.00 C ATOM 616 CG TRP A 43 -0.784 -4.751 13.459 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.008 -5.043 12.385 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.051 -3.816 14.258 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.189 -4.346 12.469 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.177 -3.585 13.608 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.314 -3.150 15.458 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.138 -2.718 14.120 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.642 -2.289 15.965 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.855 -2.079 15.296 1.00 0.00 C ATOM 0 H TRP A 43 -2.583 -6.124 11.458 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.325 -7.280 13.598 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.887 -4.744 13.170 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.382 -5.143 14.800 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.255 -5.722 11.587 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.951 -4.388 11.793 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.247 -3.305 15.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.074 -2.555 13.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.450 -1.770 16.892 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.581 -1.399 15.717 1.00 0.00 H new ATOM 635 N ARG A 44 -4.595 -7.253 13.990 1.00 0.00 N ATOM 636 CA ARG A 44 -5.686 -7.813 14.779 1.00 0.00 C ATOM 637 C ARG A 44 -5.858 -9.301 14.491 1.00 0.00 C ATOM 638 O ARG A 44 -6.123 -10.093 15.394 1.00 0.00 O ATOM 639 CB ARG A 44 -6.990 -7.070 14.484 1.00 0.00 C ATOM 640 CG ARG A 44 -6.909 -5.573 14.733 1.00 0.00 C ATOM 641 CD ARG A 44 -7.270 -5.227 16.169 1.00 0.00 C ATOM 642 NE ARG A 44 -6.117 -5.319 17.061 1.00 0.00 N ATOM 643 CZ ARG A 44 -5.842 -6.388 17.799 1.00 0.00 C ATOM 644 NH1 ARG A 44 -6.633 -7.452 17.751 1.00 0.00 N ATOM 645 NH2 ARG A 44 -4.774 -6.396 18.586 1.00 0.00 N ATOM 0 H ARG A 44 -4.895 -6.727 13.169 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.438 -7.692 15.833 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.269 -7.242 13.444 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.785 -7.490 15.101 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.901 -5.221 14.515 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.582 -5.053 14.052 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.678 -4.217 16.207 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.053 -5.900 16.518 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.488 -4.518 17.120 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.454 -7.450 17.146 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.420 -8.272 18.319 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.163 -5.580 18.625 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.564 -7.218 19.152 1.00 0.00 H new ATOM 659 N GLY A 45 -5.707 -9.674 13.223 1.00 0.00 N ATOM 660 CA GLY A 45 -5.850 -11.066 12.838 1.00 0.00 C ATOM 661 C GLY A 45 -7.242 -11.387 12.330 1.00 0.00 C ATOM 662 O GLY A 45 -8.192 -11.467 13.109 1.00 0.00 O ATOM 0 H GLY A 45 -5.488 -9.037 12.457 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.120 -11.302 12.063 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.623 -11.702 13.694 1.00 0.00 H new ATOM 666 N HIS A 46 -7.364 -11.569 11.018 1.00 0.00 N ATOM 667 CA HIS A 46 -8.651 -11.881 10.407 1.00 0.00 C ATOM 668 C HIS A 46 -8.588 -13.208 9.656 1.00 0.00 C ATOM 669 O HIS A 46 -7.548 -13.573 9.108 1.00 0.00 O ATOM 670 CB HIS A 46 -9.071 -10.762 9.453 1.00 0.00 C ATOM 671 CG HIS A 46 -9.552 -9.528 10.153 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.396 -8.610 9.565 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.302 -9.063 11.400 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.644 -7.633 10.419 1.00 0.00 C ATOM 675 NE2 HIS A 46 -9.993 -7.885 11.540 1.00 0.00 N ATOM 0 H HIS A 46 -6.588 -11.506 10.359 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.391 -11.968 11.202 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.226 -10.502 8.816 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.861 -11.131 8.799 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.770 -8.675 8.618 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.676 -9.531 12.145 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.272 -6.775 10.232 1.00 0.00 H new ATOM 683 N ALA A 47 -9.706 -13.925 9.637 1.00 0.00 N ATOM 684 CA ALA A 47 -9.778 -15.210 8.954 1.00 0.00 C ATOM 685 C ALA A 47 -11.202 -15.757 8.960 1.00 0.00 C ATOM 686 O ALA A 47 -12.120 -15.118 9.473 1.00 0.00 O ATOM 687 CB ALA A 47 -8.826 -16.206 9.600 1.00 0.00 C ATOM 0 H ALA A 47 -10.575 -13.637 10.087 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.479 -15.058 7.917 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -8.891 -17.161 9.079 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.806 -15.827 9.538 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.099 -16.344 10.646 1.00 0.00 H new ATOM 693 N GLY A 48 -11.379 -16.942 8.384 1.00 0.00 N ATOM 694 CA GLY A 48 -12.694 -17.554 8.334 1.00 0.00 C ATOM 695 C GLY A 48 -12.680 -18.903 7.644 1.00 0.00 C ATOM 696 O GLY A 48 -11.636 -19.361 7.181 1.00 0.00 O ATOM 0 H GLY A 48 -10.635 -17.489 7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.075 -17.672 9.348 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.381 -16.889 7.811 1.00 0.00 H new ATOM 700 N GLY A 49 -13.843 -19.544 7.575 1.00 0.00 N ATOM 701 CA GLY A 49 -13.938 -20.843 6.937 1.00 0.00 C ATOM 702 C GLY A 49 -13.108 -20.929 5.671 1.00 0.00 C ATOM 703 O GLY A 49 -12.568 -21.987 5.346 1.00 0.00 O ATOM 0 H GLY A 49 -14.721 -19.186 7.950 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.610 -21.613 7.636 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -14.981 -21.052 6.699 1.00 0.00 H new ATOM 707 N SER A 50 -13.007 -19.815 4.954 1.00 0.00 N ATOM 708 CA SER A 50 -12.241 -19.770 3.714 1.00 0.00 C ATOM 709 C SER A 50 -10.755 -19.579 4.000 1.00 0.00 C ATOM 710 O SER A 50 -9.940 -20.462 3.729 1.00 0.00 O ATOM 711 CB SER A 50 -12.749 -18.640 2.817 1.00 0.00 C ATOM 712 OG SER A 50 -12.268 -18.785 1.492 1.00 0.00 O ATOM 0 H SER A 50 -13.446 -18.931 5.210 1.00 0.00 H new ATOM 0 HA SER A 50 -12.374 -20.721 3.199 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.839 -18.637 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.429 -17.679 3.220 1.00 0.00 H new ATOM 0 HG SER A 50 -12.608 -18.051 0.938 1.00 0.00 H new ATOM 718 N HIS A 51 -10.409 -18.419 4.549 1.00 0.00 N ATOM 719 CA HIS A 51 -9.020 -18.111 4.873 1.00 0.00 C ATOM 720 C HIS A 51 -8.652 -18.647 6.253 1.00 0.00 C ATOM 721 O HIS A 51 -9.405 -18.485 7.214 1.00 0.00 O ATOM 722 CB HIS A 51 -8.785 -16.601 4.820 1.00 0.00 C ATOM 723 CG HIS A 51 -7.395 -16.198 5.205 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.339 -16.201 4.318 1.00 0.00 N ATOM 725 CD2 HIS A 51 -6.891 -15.774 6.387 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.244 -15.799 4.940 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.553 -15.534 6.197 1.00 0.00 N ATOM 0 H HIS A 51 -11.070 -17.677 4.779 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.384 -18.597 4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.992 -16.245 3.811 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.495 -16.107 5.484 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.394 -16.471 3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.440 -15.648 7.309 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.264 -15.703 4.496 1.00 0.00 H new ATOM 735 N SER A 52 -7.491 -19.288 6.344 1.00 0.00 N ATOM 736 CA SER A 52 -7.026 -19.852 7.605 1.00 0.00 C ATOM 737 C SER A 52 -6.027 -18.918 8.283 1.00 0.00 C ATOM 738 O SER A 52 -5.058 -18.476 7.667 1.00 0.00 O ATOM 739 CB SER A 52 -6.383 -21.220 7.370 1.00 0.00 C ATOM 740 OG SER A 52 -5.944 -21.794 8.589 1.00 0.00 O ATOM 0 H SER A 52 -6.855 -19.429 5.559 1.00 0.00 H new ATOM 0 HA SER A 52 -7.888 -19.971 8.261 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.101 -21.885 6.889 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.539 -21.116 6.689 1.00 0.00 H new ATOM 0 HG SER A 52 -5.538 -22.668 8.412 1.00 0.00 H new ATOM 746 N ASN A 53 -6.272 -18.623 9.555 1.00 0.00 N ATOM 747 CA ASN A 53 -5.396 -17.741 10.317 1.00 0.00 C ATOM 748 C ASN A 53 -3.935 -18.146 10.146 1.00 0.00 C ATOM 749 O ASN A 53 -3.031 -17.325 10.303 1.00 0.00 O ATOM 750 CB ASN A 53 -5.774 -17.769 11.800 1.00 0.00 C ATOM 751 CG ASN A 53 -4.805 -16.978 12.658 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.025 -17.550 13.420 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.852 -15.657 12.538 1.00 0.00 N ATOM 0 H ASN A 53 -7.070 -18.982 10.080 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.521 -16.728 9.936 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.779 -17.365 11.924 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.801 -18.802 12.146 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.225 -15.072 13.090 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.515 -15.227 11.893 1.00 0.00 H new ATOM 760 N GLN A 54 -3.712 -19.415 9.822 1.00 0.00 N ATOM 761 CA GLN A 54 -2.361 -19.929 9.630 1.00 0.00 C ATOM 762 C GLN A 54 -1.872 -19.655 8.211 1.00 0.00 C ATOM 763 O GLN A 54 -1.012 -20.368 7.692 1.00 0.00 O ATOM 764 CB GLN A 54 -2.317 -21.431 9.916 1.00 0.00 C ATOM 765 CG GLN A 54 -2.487 -21.774 11.387 1.00 0.00 C ATOM 766 CD GLN A 54 -2.136 -23.217 11.694 1.00 0.00 C ATOM 767 OE1 GLN A 54 -0.969 -23.554 11.896 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.146 -24.078 11.731 1.00 0.00 N ATOM 0 H GLN A 54 -4.449 -20.107 9.687 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.701 -19.415 10.329 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.102 -21.925 9.343 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.366 -21.832 9.565 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.857 -21.116 11.985 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.518 -21.584 11.684 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.098 -23.755 11.557 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.970 -25.062 11.933 1.00 0.00 H new ATOM 777 N HIS A 55 -2.425 -18.619 7.589 1.00 0.00 N ATOM 778 CA HIS A 55 -2.045 -18.251 6.230 1.00 0.00 C ATOM 779 C HIS A 55 -1.171 -17.001 6.230 1.00 0.00 C ATOM 780 O HIS A 55 -1.595 -15.936 6.678 1.00 0.00 O ATOM 781 CB HIS A 55 -3.290 -18.017 5.375 1.00 0.00 C ATOM 782 CG HIS A 55 -3.892 -19.278 4.835 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.799 -19.295 3.797 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.710 -20.570 5.195 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.151 -20.543 3.543 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.504 -21.336 4.377 1.00 0.00 N ATOM 0 H HIS A 55 -3.138 -18.019 8.004 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.471 -19.074 5.804 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.037 -17.494 5.972 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.031 -17.362 4.543 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.144 -18.473 3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.061 -20.931 5.979 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.849 -20.860 2.783 1.00 0.00 H new ATOM 794 N GLN A 56 0.051 -17.139 5.725 1.00 0.00 N ATOM 795 CA GLN A 56 0.984 -16.020 5.668 1.00 0.00 C ATOM 796 C GLN A 56 0.579 -15.027 4.584 1.00 0.00 C ATOM 797 O GLN A 56 0.104 -15.417 3.518 1.00 0.00 O ATOM 798 CB GLN A 56 2.404 -16.525 5.409 1.00 0.00 C ATOM 799 CG GLN A 56 3.485 -15.641 6.010 1.00 0.00 C ATOM 800 CD GLN A 56 3.682 -15.887 7.493 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.861 -15.480 8.316 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.774 -16.557 7.842 1.00 0.00 N ATOM 0 H GLN A 56 0.418 -18.014 5.350 1.00 0.00 H new ATOM 0 HA GLN A 56 0.958 -15.509 6.630 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.502 -17.532 5.816 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.564 -16.599 4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.425 -15.818 5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.224 -14.595 5.851 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.427 -16.876 7.126 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.959 -16.753 8.826 1.00 0.00 H new ATOM 811 N MET A 57 0.770 -13.742 4.864 1.00 0.00 N ATOM 812 CA MET A 57 0.425 -12.693 3.911 1.00 0.00 C ATOM 813 C MET A 57 1.677 -12.129 3.246 1.00 0.00 C ATOM 814 O MET A 57 2.780 -12.239 3.781 1.00 0.00 O ATOM 815 CB MET A 57 -0.344 -11.571 4.611 1.00 0.00 C ATOM 816 CG MET A 57 -1.535 -12.062 5.418 1.00 0.00 C ATOM 817 SD MET A 57 -2.910 -12.588 4.376 1.00 0.00 S ATOM 818 CE MET A 57 -3.879 -11.084 4.309 1.00 0.00 C ATOM 0 H MET A 57 1.162 -13.402 5.742 1.00 0.00 H new ATOM 0 HA MET A 57 -0.208 -13.132 3.140 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.336 -11.033 5.272 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.691 -10.858 3.863 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.223 -12.894 6.049 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.871 -11.266 6.083 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.800 -11.219 4.876 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.306 -10.262 4.738 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.122 -10.854 3.272 1.00 0.00 H new ATOM 828 N LYS A 58 1.499 -11.526 2.075 1.00 0.00 N ATOM 829 CA LYS A 58 2.613 -10.945 1.337 1.00 0.00 C ATOM 830 C LYS A 58 2.424 -9.441 1.162 1.00 0.00 C ATOM 831 O LYS A 58 1.423 -8.993 0.604 1.00 0.00 O ATOM 832 CB LYS A 58 2.749 -11.614 -0.033 1.00 0.00 C ATOM 833 CG LYS A 58 4.170 -11.621 -0.568 1.00 0.00 C ATOM 834 CD LYS A 58 4.988 -12.751 0.033 1.00 0.00 C ATOM 835 CE LYS A 58 6.468 -12.407 0.077 1.00 0.00 C ATOM 836 NZ LYS A 58 7.292 -13.558 0.539 1.00 0.00 N ATOM 0 H LYS A 58 0.593 -11.427 1.617 1.00 0.00 H new ATOM 0 HA LYS A 58 3.524 -11.116 1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.391 -12.641 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.104 -11.099 -0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.150 -11.722 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.648 -10.667 -0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.633 -12.962 1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.842 -13.659 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.799 -12.099 -0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.624 -11.558 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.295 -13.283 0.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.994 -13.836 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.164 -14.360 -0.111 1.00 0.00 H new ATOM 850 N GLU A 59 3.393 -8.668 1.642 1.00 0.00 N ATOM 851 CA GLU A 59 3.332 -7.215 1.538 1.00 0.00 C ATOM 852 C GLU A 59 3.614 -6.759 0.109 1.00 0.00 C ATOM 853 O GLU A 59 4.631 -7.124 -0.481 1.00 0.00 O ATOM 854 CB GLU A 59 4.335 -6.570 2.497 1.00 0.00 C ATOM 855 CG GLU A 59 5.783 -6.901 2.177 1.00 0.00 C ATOM 856 CD GLU A 59 6.748 -6.367 3.218 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.126 -5.181 3.122 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.124 -7.135 4.128 1.00 0.00 O ATOM 0 H GLU A 59 4.229 -9.023 2.106 1.00 0.00 H new ATOM 0 HA GLU A 59 2.325 -6.899 1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.204 -5.488 2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.113 -6.895 3.514 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.897 -7.983 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.040 -6.486 1.202 1.00 0.00 H new