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 -154:sc= -1.96! USER MOD Set 1.2: A 32 CYS SG : rot 48:sc= 0.124! USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -5.86! C(o=-8.8!,f=-8.2!) USER MOD Set 1.4: A 55 HIS :FLIP no HD1:sc= -0.513 X(o=-8.6,f=-8.2) USER MOD Set 2.1: A 14 CYS SG : rot 145:sc= 0.522 USER MOD Set 2.2: A 17 CYS SG : rot -137:sc= -0.234 USER MOD Set 2.3: A 38 CYS SG : rot -50:sc= 1.09 USER MOD Set 2.4: A 41 CYS SG : rot 135:sc= 0.489 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= -3.11! C(o=-3.1!,f=-2.8!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 33 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.077) USER MOD Single : A 34 ASN : amide:sc= -0.0564 K(o=-0.056,f=-2.4) USER MOD Single : A 35 TYR OH : rot 15:sc= -0.996 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.0922 F(o=-1.4,f=-0.092) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.0535 USER MOD Single : A 53 ASN : amide:sc= 0.352 K(o=0.35,f=-2.9!) USER MOD Single : A 54 GLN : amide:sc= -0.577 X(o=-0.58,f=-0.58) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -169:sc= -2.64! (180deg=-2.88) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.325 -0.891 1.430 1.00 0.00 N ATOM 165 CA CYS A 14 -8.164 -2.284 1.828 1.00 0.00 C ATOM 166 C CYS A 14 -9.222 -3.164 1.169 1.00 0.00 C ATOM 167 O CYS A 14 -10.019 -2.693 0.358 1.00 0.00 O ATOM 168 CB CYS A 14 -8.251 -2.415 3.350 1.00 0.00 C ATOM 169 SG CYS A 14 -7.258 -3.779 4.037 1.00 0.00 S ATOM 0 HA CYS A 14 -7.181 -2.619 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.926 -1.479 3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.294 -2.561 3.632 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.783 -3.429 5.196 1.00 0.00 H new ATOM 174 N SER A 15 -9.224 -4.445 1.525 1.00 0.00 N ATOM 175 CA SER A 15 -10.181 -5.392 0.966 1.00 0.00 C ATOM 176 C SER A 15 -11.336 -5.632 1.934 1.00 0.00 C ATOM 177 O SER A 15 -12.492 -5.737 1.525 1.00 0.00 O ATOM 178 CB SER A 15 -9.490 -6.717 0.641 1.00 0.00 C ATOM 179 OG SER A 15 -10.274 -7.499 -0.243 1.00 0.00 O ATOM 0 H SER A 15 -8.573 -4.850 2.198 1.00 0.00 H new ATOM 0 HA SER A 15 -10.582 -4.965 0.047 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.516 -6.522 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.311 -7.273 1.562 1.00 0.00 H new ATOM 0 HG SER A 15 -9.809 -8.340 -0.436 1.00 0.00 H new ATOM 185 N TYR A 16 -11.013 -5.718 3.220 1.00 0.00 N ATOM 186 CA TYR A 16 -12.022 -5.948 4.247 1.00 0.00 C ATOM 187 C TYR A 16 -12.438 -4.636 4.906 1.00 0.00 C ATOM 188 O TYR A 16 -13.571 -4.181 4.750 1.00 0.00 O ATOM 189 CB TYR A 16 -11.491 -6.917 5.305 1.00 0.00 C ATOM 190 CG TYR A 16 -12.516 -7.292 6.351 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.981 -6.355 7.265 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.020 -8.585 6.424 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.917 -6.695 8.223 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.958 -8.933 7.378 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.402 -7.985 8.275 1.00 0.00 C ATOM 196 OH TYR A 16 -15.336 -8.326 9.226 1.00 0.00 O ATOM 0 H TYR A 16 -10.061 -5.632 3.576 1.00 0.00 H new ATOM 0 HA TYR A 16 -12.898 -6.387 3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.139 -7.823 4.812 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.629 -6.467 5.798 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.605 -5.343 7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.673 -9.330 5.724 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.267 -5.955 8.927 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.341 -9.942 7.420 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.574 -9.271 9.126 1.00 0.00 H new ATOM 206 N CYS A 17 -11.511 -4.032 5.642 1.00 0.00 N ATOM 207 CA CYS A 17 -11.778 -2.772 6.326 1.00 0.00 C ATOM 208 C CYS A 17 -11.957 -1.636 5.322 1.00 0.00 C ATOM 209 O CYS A 17 -12.449 -0.561 5.666 1.00 0.00 O ATOM 210 CB CYS A 17 -10.639 -2.440 7.291 1.00 0.00 C ATOM 211 SG CYS A 17 -9.143 -1.790 6.481 1.00 0.00 S ATOM 0 H CYS A 17 -10.568 -4.395 5.780 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.703 -2.883 6.892 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.994 -1.708 8.016 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.376 -3.339 7.848 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.090 -2.335 7.013 1.00 0.00 H new ATOM 331 N ARG A 26 -0.320 -2.965 2.064 1.00 0.00 N ATOM 332 CA ARG A 26 -1.206 -3.946 1.448 1.00 0.00 C ATOM 333 C ARG A 26 -0.541 -5.318 1.391 1.00 0.00 C ATOM 334 O ARG A 26 0.461 -5.505 0.700 1.00 0.00 O ATOM 335 CB ARG A 26 -1.597 -3.498 0.039 1.00 0.00 C ATOM 336 CG ARG A 26 -0.413 -3.091 -0.822 1.00 0.00 C ATOM 337 CD ARG A 26 -0.256 -1.579 -0.875 1.00 0.00 C ATOM 338 NE ARG A 26 0.608 -1.157 -1.974 1.00 0.00 N ATOM 339 CZ ARG A 26 0.763 0.111 -2.341 1.00 0.00 C ATOM 340 NH1 ARG A 26 0.117 1.074 -1.699 1.00 0.00 N ATOM 341 NH2 ARG A 26 1.567 0.416 -3.352 1.00 0.00 N ATOM 0 HA ARG A 26 -2.105 -4.022 2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.133 -4.309 -0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.287 -2.658 0.113 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.498 -3.539 -0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.545 -3.480 -1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.237 -1.116 -0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.158 -1.224 0.069 1.00 0.00 H new ATOM 0 HE ARG A 26 1.120 -1.874 -2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.501 0.843 -0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.238 2.046 -1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.066 -0.323 -3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.686 1.389 -3.633 1.00 0.00 H new ATOM 355 N TYR A 27 -1.104 -6.274 2.122 1.00 0.00 N ATOM 356 CA TYR A 27 -0.564 -7.628 2.156 1.00 0.00 C ATOM 357 C TYR A 27 -1.601 -8.640 1.679 1.00 0.00 C ATOM 358 O TYR A 27 -2.699 -8.727 2.229 1.00 0.00 O ATOM 359 CB TYR A 27 -0.105 -7.980 3.572 1.00 0.00 C ATOM 360 CG TYR A 27 0.609 -6.849 4.276 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.882 -6.455 3.884 1.00 0.00 C ATOM 362 CD2 TYR A 27 0.012 -6.175 5.334 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.540 -5.422 4.525 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.661 -5.140 5.980 1.00 0.00 C ATOM 365 CZ TYR A 27 1.924 -4.768 5.572 1.00 0.00 C ATOM 366 OH TYR A 27 2.575 -3.739 6.213 1.00 0.00 O ATOM 0 H TYR A 27 -1.934 -6.136 2.699 1.00 0.00 H new ATOM 0 HA TYR A 27 0.292 -7.668 1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.972 -8.275 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.558 -8.844 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.366 -6.965 3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.977 -6.465 5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.530 -5.129 4.208 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.181 -4.626 6.800 1.00 0.00 H new ATOM 0 HH TYR A 27 2.004 -3.384 6.926 1.00 0.00 H new ATOM 376 N ARG A 28 -1.243 -9.404 0.652 1.00 0.00 N ATOM 377 CA ARG A 28 -2.142 -10.410 0.099 1.00 0.00 C ATOM 378 C ARG A 28 -1.786 -11.800 0.618 1.00 0.00 C ATOM 379 O ARG A 28 -0.624 -12.207 0.589 1.00 0.00 O ATOM 380 CB ARG A 28 -2.081 -10.394 -1.430 1.00 0.00 C ATOM 381 CG ARG A 28 -3.259 -11.088 -2.093 1.00 0.00 C ATOM 382 CD ARG A 28 -3.185 -10.984 -3.609 1.00 0.00 C ATOM 383 NE ARG A 28 -4.283 -11.694 -4.260 1.00 0.00 N ATOM 384 CZ ARG A 28 -5.469 -11.147 -4.506 1.00 0.00 C ATOM 385 NH1 ARG A 28 -5.708 -9.890 -4.157 1.00 0.00 N ATOM 386 NH2 ARG A 28 -6.417 -11.857 -5.103 1.00 0.00 N ATOM 0 H ARG A 28 -0.337 -9.346 0.186 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.156 -10.170 0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.039 -9.360 -1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.158 -10.875 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.277 -12.138 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.190 -10.643 -1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.208 -9.934 -3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.235 -11.391 -3.954 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.131 -12.663 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.981 -9.341 -3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.619 -9.472 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.236 -12.824 -5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.327 -11.436 -5.291 1.00 0.00 H new ATOM 400 N CYS A 29 -2.794 -12.525 1.092 1.00 0.00 N ATOM 401 CA CYS A 29 -2.589 -13.869 1.618 1.00 0.00 C ATOM 402 C CYS A 29 -1.802 -14.725 0.631 1.00 0.00 C ATOM 403 O CYS A 29 -1.728 -14.411 -0.556 1.00 0.00 O ATOM 404 CB CYS A 29 -3.935 -14.530 1.924 1.00 0.00 C ATOM 405 SG CYS A 29 -3.853 -16.343 2.083 1.00 0.00 S ATOM 0 H CYS A 29 -3.762 -12.204 1.122 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.014 -13.788 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.331 -14.112 2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.640 -14.277 1.133 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.010 -16.857 1.790 1.00 0.00 H new ATOM 410 N GLN A 30 -1.216 -15.808 1.132 1.00 0.00 N ATOM 411 CA GLN A 30 -0.433 -16.709 0.295 1.00 0.00 C ATOM 412 C GLN A 30 -1.315 -17.381 -0.753 1.00 0.00 C ATOM 413 O GLN A 30 -1.290 -17.012 -1.927 1.00 0.00 O ATOM 414 CB GLN A 30 0.255 -17.770 1.155 1.00 0.00 C ATOM 415 CG GLN A 30 1.283 -17.199 2.119 1.00 0.00 C ATOM 416 CD GLN A 30 2.212 -18.258 2.678 1.00 0.00 C ATOM 417 OE1 GLN A 30 1.815 -19.070 3.515 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.457 -18.257 2.216 1.00 0.00 N ATOM 0 H GLN A 30 -1.269 -16.082 2.113 1.00 0.00 H new ATOM 0 HA GLN A 30 0.327 -16.120 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.501 -18.312 1.723 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.744 -18.494 0.503 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.872 -16.438 1.607 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.768 -16.703 2.941 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.743 -17.566 1.523 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.127 -18.947 2.554 1.00 0.00 H new ATOM 427 N GLN A 31 -2.092 -18.369 -0.320 1.00 0.00 N ATOM 428 CA GLN A 31 -2.980 -19.092 -1.222 1.00 0.00 C ATOM 429 C GLN A 31 -4.439 -18.744 -0.945 1.00 0.00 C ATOM 430 O GLN A 31 -5.024 -19.209 0.034 1.00 0.00 O ATOM 431 CB GLN A 31 -2.768 -20.600 -1.080 1.00 0.00 C ATOM 432 CG GLN A 31 -3.198 -21.394 -2.303 1.00 0.00 C ATOM 433 CD GLN A 31 -2.131 -21.429 -3.380 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.020 -21.908 -3.153 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.464 -20.922 -4.561 1.00 0.00 N ATOM 0 H GLN A 31 -2.124 -18.687 0.649 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.741 -18.793 -2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.713 -20.793 -0.884 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -3.323 -20.956 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.440 -22.414 -2.003 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.109 -20.958 -2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.397 -20.535 -4.705 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.787 -20.919 -5.324 1.00 0.00 H new ATOM 444 N CYS A 32 -5.021 -17.923 -1.812 1.00 0.00 N ATOM 445 CA CYS A 32 -6.412 -17.511 -1.661 1.00 0.00 C ATOM 446 C CYS A 32 -6.864 -16.677 -2.856 1.00 0.00 C ATOM 447 O CYS A 32 -6.166 -15.758 -3.287 1.00 0.00 O ATOM 448 CB CYS A 32 -6.591 -16.711 -0.370 1.00 0.00 C ATOM 449 SG CYS A 32 -7.065 -17.720 1.071 1.00 0.00 S ATOM 0 H CYS A 32 -4.551 -17.529 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.028 -18.409 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.660 -16.191 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.352 -15.947 -0.531 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.295 -18.765 1.141 1.00 0.00 H new ATOM 454 N HIS A 33 -8.038 -17.004 -3.388 1.00 0.00 N ATOM 455 CA HIS A 33 -8.585 -16.285 -4.533 1.00 0.00 C ATOM 456 C HIS A 33 -8.399 -14.779 -4.369 1.00 0.00 C ATOM 457 O HIS A 33 -7.535 -14.178 -5.006 1.00 0.00 O ATOM 458 CB HIS A 33 -10.069 -16.611 -4.705 1.00 0.00 C ATOM 459 CG HIS A 33 -10.323 -17.821 -5.550 1.00 0.00 C ATOM 460 ND1 HIS A 33 -11.477 -18.570 -5.466 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.563 -18.411 -6.502 1.00 0.00 C ATOM 462 CE1 HIS A 33 -11.416 -19.569 -6.328 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.264 -19.495 -6.970 1.00 0.00 N ATOM 0 H HIS A 33 -8.628 -17.762 -3.045 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.044 -16.605 -5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.515 -16.764 -3.722 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.571 -15.753 -5.153 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.586 -18.089 -6.832 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -12.178 -20.319 -6.482 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.947 -20.138 -7.695 1.00 0.00 H new ATOM 471 N ASN A 34 -9.216 -14.177 -3.511 1.00 0.00 N ATOM 472 CA ASN A 34 -9.141 -12.741 -3.264 1.00 0.00 C ATOM 473 C ASN A 34 -9.180 -12.444 -1.768 1.00 0.00 C ATOM 474 O ASN A 34 -10.242 -12.173 -1.206 1.00 0.00 O ATOM 475 CB ASN A 34 -10.293 -12.021 -3.969 1.00 0.00 C ATOM 476 CG ASN A 34 -11.596 -12.793 -3.883 1.00 0.00 C ATOM 477 OD1 ASN A 34 -11.818 -13.556 -2.943 1.00 0.00 O ATOM 478 ND2 ASN A 34 -12.465 -12.597 -4.868 1.00 0.00 N ATOM 0 H ASN A 34 -9.937 -14.660 -2.975 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.195 -12.377 -3.664 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.428 -11.035 -3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.034 -11.866 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.359 -13.089 -4.865 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.239 -11.955 -5.627 1.00 0.00 H new ATOM 485 N TYR A 35 -8.016 -12.495 -1.130 1.00 0.00 N ATOM 486 CA TYR A 35 -7.917 -12.233 0.301 1.00 0.00 C ATOM 487 C TYR A 35 -6.763 -11.281 0.601 1.00 0.00 C ATOM 488 O TYR A 35 -5.599 -11.680 0.597 1.00 0.00 O ATOM 489 CB TYR A 35 -7.726 -13.542 1.068 1.00 0.00 C ATOM 490 CG TYR A 35 -8.323 -13.523 2.457 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.682 -13.734 2.653 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.528 -13.294 3.573 1.00 0.00 C ATOM 493 CE1 TYR A 35 -10.233 -13.717 3.920 1.00 0.00 C ATOM 494 CE2 TYR A 35 -8.070 -13.276 4.844 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.422 -13.487 5.012 1.00 0.00 C ATOM 496 OH TYR A 35 -9.966 -13.470 6.276 1.00 0.00 O ATOM 0 H TYR A 35 -7.128 -12.715 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.846 -11.763 0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -8.176 -14.356 0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.660 -13.757 1.143 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.319 -13.915 1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.469 -13.127 3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -11.292 -13.883 4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.438 -13.098 5.701 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.863 -13.865 6.252 1.00 0.00 H new ATOM 506 N GLN A 36 -7.097 -10.021 0.862 1.00 0.00 N ATOM 507 CA GLN A 36 -6.090 -9.012 1.165 1.00 0.00 C ATOM 508 C GLN A 36 -6.353 -8.370 2.524 1.00 0.00 C ATOM 509 O GLN A 36 -7.496 -8.300 2.978 1.00 0.00 O ATOM 510 CB GLN A 36 -6.070 -7.938 0.076 1.00 0.00 C ATOM 511 CG GLN A 36 -5.154 -8.270 -1.090 1.00 0.00 C ATOM 512 CD GLN A 36 -5.082 -7.154 -2.113 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.102 -6.723 -2.651 1.00 0.00 O ATOM 514 NE2 GLN A 36 -3.872 -6.679 -2.387 1.00 0.00 N ATOM 0 H GLN A 36 -8.057 -9.675 0.870 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.118 -9.504 1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.083 -7.794 -0.299 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.755 -6.992 0.516 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.153 -8.477 -0.713 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.506 -9.180 -1.575 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.054 -7.066 -1.917 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.761 -5.927 -3.067 1.00 0.00 H new ATOM 523 N LEU A 37 -5.289 -7.904 3.168 1.00 0.00 N ATOM 524 CA LEU A 37 -5.405 -7.268 4.476 1.00 0.00 C ATOM 525 C LEU A 37 -4.303 -6.233 4.677 1.00 0.00 C ATOM 526 O LEU A 37 -3.202 -6.371 4.144 1.00 0.00 O ATOM 527 CB LEU A 37 -5.340 -8.321 5.584 1.00 0.00 C ATOM 528 CG LEU A 37 -6.371 -9.447 5.501 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.031 -10.556 6.485 1.00 0.00 C ATOM 530 CD2 LEU A 37 -7.770 -8.910 5.764 1.00 0.00 C ATOM 0 H LEU A 37 -4.337 -7.954 2.806 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.368 -6.760 4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.345 -8.765 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.458 -7.818 6.544 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.346 -9.862 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.776 -11.349 6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.046 -10.961 6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.027 -10.155 7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.491 -9.725 5.701 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.809 -8.468 6.760 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.014 -8.151 5.020 1.00 0.00 H new ATOM 542 N CYS A 38 -4.606 -5.197 5.452 1.00 0.00 N ATOM 543 CA CYS A 38 -3.642 -4.138 5.727 1.00 0.00 C ATOM 544 C CYS A 38 -2.975 -4.348 7.083 1.00 0.00 C ATOM 545 O CYS A 38 -3.312 -5.280 7.813 1.00 0.00 O ATOM 546 CB CYS A 38 -4.329 -2.772 5.689 1.00 0.00 C ATOM 547 SG CYS A 38 -5.531 -2.507 7.033 1.00 0.00 S ATOM 0 H CYS A 38 -5.513 -5.068 5.901 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.873 -4.171 4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.568 -1.993 5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.839 -2.660 4.732 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.348 -3.517 7.090 1.00 0.00 H new ATOM 552 N GLN A 39 -2.029 -3.475 7.413 1.00 0.00 N ATOM 553 CA GLN A 39 -1.315 -3.565 8.681 1.00 0.00 C ATOM 554 C GLN A 39 -2.285 -3.786 9.837 1.00 0.00 C ATOM 555 O GLN A 39 -2.092 -4.681 10.660 1.00 0.00 O ATOM 556 CB GLN A 39 -0.498 -2.294 8.922 1.00 0.00 C ATOM 557 CG GLN A 39 0.277 -2.308 10.229 1.00 0.00 C ATOM 558 CD GLN A 39 1.537 -1.468 10.169 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.603 -0.385 10.752 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.547 -1.964 9.463 1.00 0.00 N ATOM 0 H GLN A 39 -1.739 -2.697 6.820 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.639 -4.419 8.629 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.201 -2.159 8.096 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.168 -1.435 8.916 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.363 -1.939 11.031 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.541 -3.335 10.479 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.449 -2.865 8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.421 -1.443 9.388 1.00 0.00 H new ATOM 569 N ASP A 40 -3.328 -2.965 9.893 1.00 0.00 N ATOM 570 CA ASP A 40 -4.329 -3.071 10.948 1.00 0.00 C ATOM 571 C ASP A 40 -5.029 -4.426 10.899 1.00 0.00 C ATOM 572 O ASP A 40 -4.986 -5.194 11.861 1.00 0.00 O ATOM 573 CB ASP A 40 -5.359 -1.947 10.819 1.00 0.00 C ATOM 574 CG ASP A 40 -4.770 -0.585 11.130 1.00 0.00 C ATOM 575 OD1 ASP A 40 -4.590 -0.277 12.326 1.00 0.00 O ATOM 576 OD2 ASP A 40 -4.492 0.173 10.177 1.00 0.00 O ATOM 0 H ASP A 40 -3.502 -2.219 9.220 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.820 -2.979 11.908 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.763 -1.943 9.807 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.192 -2.142 11.494 1.00 0.00 H new ATOM 581 N CYS A 41 -5.673 -4.714 9.773 1.00 0.00 N ATOM 582 CA CYS A 41 -6.383 -5.975 9.598 1.00 0.00 C ATOM 583 C CYS A 41 -5.594 -7.132 10.204 1.00 0.00 C ATOM 584 O CYS A 41 -6.099 -7.864 11.056 1.00 0.00 O ATOM 585 CB CYS A 41 -6.638 -6.239 8.113 1.00 0.00 C ATOM 586 SG CYS A 41 -8.078 -5.352 7.436 1.00 0.00 S ATOM 0 H CYS A 41 -5.718 -4.090 8.967 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.339 -5.900 10.116 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.751 -5.955 7.547 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.781 -7.309 7.965 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.765 -4.830 6.287 1.00 0.00 H new ATOM 591 N PHE A 42 -4.352 -7.291 9.759 1.00 0.00 N ATOM 592 CA PHE A 42 -3.492 -8.359 10.256 1.00 0.00 C ATOM 593 C PHE A 42 -3.298 -8.243 11.765 1.00 0.00 C ATOM 594 O PHE A 42 -3.494 -9.209 12.502 1.00 0.00 O ATOM 595 CB PHE A 42 -2.135 -8.320 9.551 1.00 0.00 C ATOM 596 CG PHE A 42 -1.505 -9.673 9.388 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.511 -10.585 10.431 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.906 -10.033 8.191 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.932 -11.832 10.284 1.00 0.00 C ATOM 600 CE2 PHE A 42 -0.326 -11.279 8.038 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.338 -12.179 9.086 1.00 0.00 C ATOM 0 H PHE A 42 -3.918 -6.694 9.055 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.977 -9.311 10.042 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.258 -7.865 8.568 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.459 -7.679 10.117 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.973 -10.319 11.370 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.892 -9.333 7.369 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.944 -12.534 11.105 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.136 -11.548 7.100 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.116 -13.152 8.969 1.00 0.00 H new ATOM 611 N TRP A 43 -2.911 -7.055 12.216 1.00 0.00 N ATOM 612 CA TRP A 43 -2.690 -6.813 13.637 1.00 0.00 C ATOM 613 C TRP A 43 -3.828 -7.389 14.471 1.00 0.00 C ATOM 614 O TRP A 43 -3.598 -7.987 15.523 1.00 0.00 O ATOM 615 CB TRP A 43 -2.554 -5.313 13.904 1.00 0.00 C ATOM 616 CG TRP A 43 -1.147 -4.812 13.779 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.253 -5.118 12.793 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.472 -3.919 14.672 1.00 0.00 C ATOM 619 NE1 TRP A 43 0.937 -4.469 13.019 1.00 0.00 N ATOM 620 CE2 TRP A 43 0.828 -3.726 14.165 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.841 -3.262 15.849 1.00 0.00 C ATOM 622 CZ2 TRP A 43 1.758 -2.906 14.797 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.084 -2.448 16.475 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.371 -2.275 15.947 1.00 0.00 C ATOM 0 H TRP A 43 -2.744 -6.245 11.619 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.765 -7.312 13.926 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.189 -4.768 13.206 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.922 -5.095 14.907 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.452 -5.774 11.958 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.767 -4.530 12.429 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.831 -3.388 16.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.751 -2.773 14.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -0.189 -1.937 17.386 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.071 -1.631 16.458 1.00 0.00 H new ATOM 635 N ARG A 44 -5.056 -7.206 13.997 1.00 0.00 N ATOM 636 CA ARG A 44 -6.230 -7.707 14.701 1.00 0.00 C ATOM 637 C ARG A 44 -6.447 -9.189 14.409 1.00 0.00 C ATOM 638 O ARG A 44 -6.825 -9.957 15.292 1.00 0.00 O ATOM 639 CB ARG A 44 -7.472 -6.909 14.299 1.00 0.00 C ATOM 640 CG ARG A 44 -7.375 -5.427 14.623 1.00 0.00 C ATOM 641 CD ARG A 44 -8.598 -4.669 14.132 1.00 0.00 C ATOM 642 NE ARG A 44 -9.752 -4.869 15.004 1.00 0.00 N ATOM 643 CZ ARG A 44 -11.011 -4.737 14.599 1.00 0.00 C ATOM 644 NH1 ARG A 44 -11.275 -4.407 13.343 1.00 0.00 N ATOM 645 NH2 ARG A 44 -12.008 -4.936 15.452 1.00 0.00 N ATOM 0 H ARG A 44 -5.264 -6.714 13.128 1.00 0.00 H new ATOM 0 HA ARG A 44 -6.060 -7.586 15.771 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.639 -7.028 13.228 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.342 -7.327 14.806 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.272 -5.295 15.700 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.479 -5.011 14.163 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.367 -3.605 14.075 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.846 -4.996 13.122 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.583 -5.124 15.977 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.511 -4.254 12.685 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -12.242 -4.306 13.035 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.808 -5.190 16.419 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -12.974 -4.834 15.140 1.00 0.00 H new ATOM 659 N GLY A 45 -6.206 -9.582 13.162 1.00 0.00 N ATOM 660 CA GLY A 45 -6.382 -10.970 12.775 1.00 0.00 C ATOM 661 C GLY A 45 -7.727 -11.225 12.124 1.00 0.00 C ATOM 662 O GLY A 45 -8.767 -11.148 12.780 1.00 0.00 O ATOM 0 H GLY A 45 -5.892 -8.965 12.413 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.588 -11.255 12.085 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.282 -11.605 13.655 1.00 0.00 H new ATOM 666 N HIS A 46 -7.709 -11.527 10.830 1.00 0.00 N ATOM 667 CA HIS A 46 -8.938 -11.793 10.090 1.00 0.00 C ATOM 668 C HIS A 46 -8.888 -13.168 9.430 1.00 0.00 C ATOM 669 O HIS A 46 -7.842 -13.595 8.941 1.00 0.00 O ATOM 670 CB HIS A 46 -9.164 -10.714 9.031 1.00 0.00 C ATOM 671 CG HIS A 46 -9.730 -9.442 9.584 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.621 -8.885 10.813 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -10.516 -8.584 8.844 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -10.335 -7.712 10.793 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -10.864 -7.553 9.594 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.858 -11.594 10.272 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.768 -11.778 10.796 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.217 -10.496 8.538 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.839 -11.101 8.268 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.802 -8.731 7.813 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.446 -7.030 11.623 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -11.443 -6.768 9.297 1.00 0.00 H new ATOM 683 N ALA A 47 -10.025 -13.856 9.419 1.00 0.00 N ATOM 684 CA ALA A 47 -10.110 -15.181 8.818 1.00 0.00 C ATOM 685 C ALA A 47 -11.547 -15.692 8.818 1.00 0.00 C ATOM 686 O ALA A 47 -12.470 -14.978 9.207 1.00 0.00 O ATOM 687 CB ALA A 47 -9.202 -16.154 9.554 1.00 0.00 C ATOM 0 H ALA A 47 -10.900 -13.518 9.820 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.779 -15.105 7.782 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.276 -17.139 9.094 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.171 -15.804 9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.507 -16.217 10.599 1.00 0.00 H new ATOM 693 N GLY A 48 -11.729 -16.933 8.377 1.00 0.00 N ATOM 694 CA GLY A 48 -13.056 -17.518 8.333 1.00 0.00 C ATOM 695 C GLY A 48 -13.048 -18.937 7.802 1.00 0.00 C ATOM 696 O GLY A 48 -11.993 -19.476 7.467 1.00 0.00 O ATOM 0 H GLY A 48 -10.981 -17.544 8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.486 -17.511 9.335 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.700 -16.902 7.705 1.00 0.00 H new ATOM 700 N GLY A 49 -14.227 -19.546 7.725 1.00 0.00 N ATOM 701 CA GLY A 49 -14.328 -20.907 7.232 1.00 0.00 C ATOM 702 C GLY A 49 -13.463 -21.147 6.010 1.00 0.00 C ATOM 703 O GLY A 49 -13.017 -22.268 5.767 1.00 0.00 O ATOM 0 H GLY A 49 -15.114 -19.121 7.995 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.036 -21.599 8.022 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.367 -21.125 6.986 1.00 0.00 H new ATOM 707 N SER A 50 -13.227 -20.091 5.238 1.00 0.00 N ATOM 708 CA SER A 50 -12.414 -20.193 4.032 1.00 0.00 C ATOM 709 C SER A 50 -10.945 -19.923 4.342 1.00 0.00 C ATOM 710 O SER A 50 -10.114 -20.831 4.307 1.00 0.00 O ATOM 711 CB SER A 50 -12.912 -19.210 2.971 1.00 0.00 C ATOM 712 OG SER A 50 -14.142 -19.640 2.413 1.00 0.00 O ATOM 0 H SER A 50 -13.587 -19.155 5.426 1.00 0.00 H new ATOM 0 HA SER A 50 -12.505 -21.209 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.036 -18.223 3.416 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.166 -19.113 2.182 1.00 0.00 H new ATOM 0 HG SER A 50 -14.439 -18.994 1.739 1.00 0.00 H new ATOM 718 N HIS A 51 -10.632 -18.667 4.646 1.00 0.00 N ATOM 719 CA HIS A 51 -9.263 -18.276 4.963 1.00 0.00 C ATOM 720 C HIS A 51 -8.852 -18.802 6.335 1.00 0.00 C ATOM 721 O HIS A 51 -9.680 -18.923 7.238 1.00 0.00 O ATOM 722 CB HIS A 51 -9.123 -16.754 4.924 1.00 0.00 C ATOM 723 CG HIS A 51 -7.756 -16.268 5.294 1.00 0.00 C ATOM 724 ND1 HIS A 51 -7.266 -15.814 6.471 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.709 -16.211 4.398 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.946 -15.495 6.267 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.635 -15.745 5.008 1.00 0.00 N flip ATOM 0 H HIS A 51 -11.307 -17.903 4.679 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.603 -18.713 4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.366 -16.401 3.922 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.852 -16.313 5.603 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.760 -16.502 3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.272 -15.103 7.014 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.720 -15.602 4.580 1.00 0.00 H new ATOM 735 N SER A 52 -7.568 -19.112 6.484 1.00 0.00 N ATOM 736 CA SER A 52 -7.049 -19.629 7.745 1.00 0.00 C ATOM 737 C SER A 52 -6.100 -18.625 8.394 1.00 0.00 C ATOM 738 O SER A 52 -5.161 -18.144 7.762 1.00 0.00 O ATOM 739 CB SER A 52 -6.325 -20.957 7.516 1.00 0.00 C ATOM 740 OG SER A 52 -5.535 -21.308 8.639 1.00 0.00 O ATOM 0 H SER A 52 -6.869 -19.014 5.748 1.00 0.00 H new ATOM 0 HA SER A 52 -7.892 -19.793 8.417 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.054 -21.743 7.321 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.692 -20.882 6.632 1.00 0.00 H new ATOM 0 HG SER A 52 -5.084 -22.161 8.468 1.00 0.00 H new ATOM 746 N ASN A 53 -6.354 -18.314 9.661 1.00 0.00 N ATOM 747 CA ASN A 53 -5.524 -17.368 10.397 1.00 0.00 C ATOM 748 C ASN A 53 -4.043 -17.666 10.187 1.00 0.00 C ATOM 749 O ASN A 53 -3.203 -16.769 10.262 1.00 0.00 O ATOM 750 CB ASN A 53 -5.860 -17.416 11.889 1.00 0.00 C ATOM 751 CG ASN A 53 -7.345 -17.585 12.143 1.00 0.00 C ATOM 752 OD1 ASN A 53 -7.911 -18.651 11.896 1.00 0.00 O ATOM 753 ND2 ASN A 53 -7.985 -16.532 12.637 1.00 0.00 N ATOM 0 H ASN A 53 -7.128 -18.703 10.199 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.732 -16.368 10.017 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.319 -18.240 12.354 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.515 -16.499 12.366 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.986 -16.586 12.827 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.476 -15.669 12.827 1.00 0.00 H new ATOM 760 N GLN A 54 -3.731 -18.930 9.925 1.00 0.00 N ATOM 761 CA GLN A 54 -2.350 -19.346 9.705 1.00 0.00 C ATOM 762 C GLN A 54 -1.827 -18.813 8.376 1.00 0.00 C ATOM 763 O GLN A 54 -0.651 -18.467 8.253 1.00 0.00 O ATOM 764 CB GLN A 54 -2.244 -20.872 9.733 1.00 0.00 C ATOM 765 CG GLN A 54 -2.068 -21.444 11.130 1.00 0.00 C ATOM 766 CD GLN A 54 -1.064 -20.665 11.957 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.408 -20.087 12.988 1.00 0.00 O ATOM 768 NE2 GLN A 54 0.185 -20.645 11.508 1.00 0.00 N ATOM 0 H GLN A 54 -4.415 -19.684 9.860 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.740 -18.932 10.508 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.142 -21.298 9.285 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.402 -21.181 9.114 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -3.031 -21.446 11.641 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.744 -22.482 11.055 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.426 -21.138 10.648 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.904 -20.136 12.023 1.00 0.00 H new ATOM 777 N HIS A 55 -2.706 -18.749 7.381 1.00 0.00 N ATOM 778 CA HIS A 55 -2.332 -18.256 6.060 1.00 0.00 C ATOM 779 C HIS A 55 -1.507 -16.978 6.170 1.00 0.00 C ATOM 780 O HIS A 55 -1.974 -15.971 6.702 1.00 0.00 O ATOM 781 CB HIS A 55 -3.581 -18.000 5.216 1.00 0.00 C ATOM 782 CG HIS A 55 -4.160 -19.242 4.611 1.00 0.00 C ATOM 783 ND1 HIS A 55 -3.913 -20.549 4.864 1.00 0.00 N flip ATOM 784 CD2 HIS A 55 -5.115 -19.220 3.616 1.00 0.00 C flip ATOM 785 CE1 HIS A 55 -4.715 -21.284 4.027 1.00 0.00 C flip ATOM 786 NE2 HIS A 55 -5.431 -20.459 3.285 1.00 0.00 N flip ATOM 0 H HIS A 55 -3.682 -19.032 7.464 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.724 -19.019 5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.338 -17.522 5.838 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.334 -17.299 4.419 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.538 -18.329 3.176 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -4.754 -22.362 3.982 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -6.112 -20.732 2.577 1.00 0.00 H new ATOM 794 N GLN A 56 -0.279 -17.027 5.664 1.00 0.00 N ATOM 795 CA GLN A 56 0.611 -15.872 5.708 1.00 0.00 C ATOM 796 C GLN A 56 0.209 -14.836 4.663 1.00 0.00 C ATOM 797 O GLN A 56 -0.670 -15.081 3.838 1.00 0.00 O ATOM 798 CB GLN A 56 2.059 -16.309 5.479 1.00 0.00 C ATOM 799 CG GLN A 56 2.758 -16.784 6.743 1.00 0.00 C ATOM 800 CD GLN A 56 4.244 -17.004 6.540 1.00 0.00 C ATOM 801 OE1 GLN A 56 5.009 -16.052 6.386 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.661 -18.265 6.540 1.00 0.00 N ATOM 0 H GLN A 56 0.122 -17.853 5.219 1.00 0.00 H new ATOM 0 HA GLN A 56 0.528 -15.417 6.695 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.075 -17.111 4.741 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.619 -15.475 5.056 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.608 -16.050 7.534 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.300 -17.714 7.080 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.992 -19.023 6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.651 -18.475 6.409 1.00 0.00 H new ATOM 811 N MET A 57 0.859 -13.677 4.706 1.00 0.00 N ATOM 812 CA MET A 57 0.570 -12.604 3.763 1.00 0.00 C ATOM 813 C MET A 57 1.858 -11.967 3.252 1.00 0.00 C ATOM 814 O MET A 57 2.883 -11.982 3.933 1.00 0.00 O ATOM 815 CB MET A 57 -0.312 -11.541 4.421 1.00 0.00 C ATOM 816 CG MET A 57 -1.559 -12.109 5.078 1.00 0.00 C ATOM 817 SD MET A 57 -2.871 -10.884 5.254 1.00 0.00 S ATOM 818 CE MET A 57 -3.781 -11.142 3.733 1.00 0.00 C ATOM 0 H MET A 57 1.589 -13.458 5.384 1.00 0.00 H new ATOM 0 HA MET A 57 0.037 -13.034 2.915 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.273 -11.008 5.170 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.608 -10.810 3.669 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.927 -12.947 4.486 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.300 -12.502 6.061 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.502 -10.336 3.599 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.088 -11.153 2.892 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.308 -12.095 3.781 1.00 0.00 H new ATOM 828 N LYS A 58 1.800 -11.408 2.048 1.00 0.00 N ATOM 829 CA LYS A 58 2.961 -10.764 1.445 1.00 0.00 C ATOM 830 C LYS A 58 2.606 -9.373 0.930 1.00 0.00 C ATOM 831 O LYS A 58 1.564 -9.181 0.304 1.00 0.00 O ATOM 832 CB LYS A 58 3.507 -11.620 0.300 1.00 0.00 C ATOM 833 CG LYS A 58 4.550 -12.632 0.741 1.00 0.00 C ATOM 834 CD LYS A 58 3.910 -13.839 1.406 1.00 0.00 C ATOM 835 CE LYS A 58 4.938 -14.920 1.707 1.00 0.00 C ATOM 836 NZ LYS A 58 5.814 -14.549 2.852 1.00 0.00 N ATOM 0 H LYS A 58 0.960 -11.388 1.470 1.00 0.00 H new ATOM 0 HA LYS A 58 3.728 -10.662 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.680 -12.147 -0.175 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.944 -10.966 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.131 -12.957 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.246 -12.160 1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.423 -13.531 2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.134 -14.244 0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.426 -15.856 1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.551 -15.095 0.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.500 -15.311 3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.322 -13.669 2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.232 -14.407 3.702 1.00 0.00 H new ATOM 850 N GLU A 59 3.480 -8.407 1.195 1.00 0.00 N ATOM 851 CA GLU A 59 3.257 -7.035 0.757 1.00 0.00 C ATOM 852 C GLU A 59 3.366 -6.924 -0.761 1.00 0.00 C ATOM 853 O GLU A 59 4.271 -7.493 -1.373 1.00 0.00 O ATOM 854 CB GLU A 59 4.265 -6.094 1.421 1.00 0.00 C ATOM 855 CG GLU A 59 5.700 -6.332 0.984 1.00 0.00 C ATOM 856 CD GLU A 59 6.307 -7.566 1.623 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.032 -8.683 1.137 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.058 -7.415 2.609 1.00 0.00 O ATOM 0 H GLU A 59 4.348 -8.550 1.711 1.00 0.00 H new ATOM 0 HA GLU A 59 2.249 -6.745 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.991 -5.064 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.200 -6.210 2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.733 -6.435 -0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.303 -5.461 1.240 1.00 0.00 H new