USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=18 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 30 GLN :FLIP amide:sc= -1.92! C(o=-3.9!,f=-3.2!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -127:sc= -1.25 (180deg=-2.9!) USER MOD Set 2.1: A 34 ASN :FLIP amide:sc= -0.11 F(o=-6!,f=-1.3) USER MOD Set 2.2: A 36 GLN : amide:sc= -1.2 K(o=-1.3,f=-8.6!) USER MOD Set 3.1: A 29 CYS SG : rot -153:sc= -1.76! USER MOD Set 3.2: A 32 CYS SG : rot 55:sc= 0.608! USER MOD Set 3.3: A 35 TYR OH : rot 0:sc= -0.0639 USER MOD Set 3.4: A 51 HIS :FLIP no HD1:sc= -8.94! C(o=-15!,f=-13!) USER MOD Set 3.5: A 55 HIS : no HD1:sc= -2.66! C(o=-13!,f=-13!) USER MOD Set 4.1: A 14 CYS SG : rot 135:sc= 1.1 USER MOD Set 4.2: A 17 CYS SG : rot -99:sc= 0.283 USER MOD Set 4.3: A 38 CYS SG : rot -48:sc= 0.938 USER MOD Set 4.4: A 41 CYS SG : rot 139:sc= 0.698 USER MOD Set 4.5: A 46 HIS : no HE2:sc= -3.93 K(o=-0.92,f=-3!) 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 31 GLN : amide:sc= -0.0027 K(o=-0.0027,f=-1.4) USER MOD Single : A 33 HIS : no HD1: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 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=-0.00783 K(o=-0.0078,f=-0.86) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.68) USER MOD Single : A 57 MET CE :methyl -114:sc= -4.62! (180deg=-7.42!) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.948 -0.721 1.734 1.00 0.00 N ATOM 165 CA CYS A 14 -8.926 -2.120 2.141 1.00 0.00 C ATOM 166 C CYS A 14 -10.171 -2.851 1.646 1.00 0.00 C ATOM 167 O CYS A 14 -11.044 -2.254 1.016 1.00 0.00 O ATOM 168 CB CYS A 14 -8.829 -2.229 3.664 1.00 0.00 C ATOM 169 SG CYS A 14 -7.976 -3.728 4.250 1.00 0.00 S ATOM 0 HA CYS A 14 -8.049 -2.588 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.306 -1.353 4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.835 -2.209 4.084 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.131 -3.409 5.185 1.00 0.00 H new ATOM 174 N SER A 15 -10.244 -4.146 1.935 1.00 0.00 N ATOM 175 CA SER A 15 -11.380 -4.959 1.516 1.00 0.00 C ATOM 176 C SER A 15 -12.270 -5.304 2.707 1.00 0.00 C ATOM 177 O SER A 15 -13.491 -5.387 2.580 1.00 0.00 O ATOM 178 CB SER A 15 -10.894 -6.242 0.840 1.00 0.00 C ATOM 179 OG SER A 15 -11.984 -7.068 0.469 1.00 0.00 O ATOM 0 H SER A 15 -9.531 -4.655 2.457 1.00 0.00 H new ATOM 0 HA SER A 15 -11.966 -4.380 0.802 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.307 -5.991 -0.043 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.235 -6.786 1.517 1.00 0.00 H new ATOM 0 HG SER A 15 -11.647 -7.881 0.038 1.00 0.00 H new ATOM 185 N TYR A 16 -11.648 -5.503 3.864 1.00 0.00 N ATOM 186 CA TYR A 16 -12.381 -5.841 5.078 1.00 0.00 C ATOM 187 C TYR A 16 -12.778 -4.582 5.843 1.00 0.00 C ATOM 188 O TYR A 16 -13.962 -4.313 6.047 1.00 0.00 O ATOM 189 CB TYR A 16 -11.537 -6.750 5.972 1.00 0.00 C ATOM 190 CG TYR A 16 -12.240 -7.173 7.242 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.538 -6.249 8.236 1.00 0.00 C ATOM 192 CD2 TYR A 16 -12.608 -8.497 7.448 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.180 -6.631 9.397 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.252 -8.888 8.606 1.00 0.00 C ATOM 195 CZ TYR A 16 -13.535 -7.952 9.578 1.00 0.00 C ATOM 196 OH TYR A 16 -14.176 -8.336 10.733 1.00 0.00 O ATOM 0 H TYR A 16 -10.638 -5.436 3.986 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.289 -6.370 4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.256 -7.640 5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.614 -6.233 6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.263 -5.214 8.098 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.387 -9.233 6.690 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.403 -5.900 10.160 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.532 -9.921 8.749 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.357 -9.299 10.702 1.00 0.00 H new ATOM 206 N CYS A 17 -11.779 -3.813 6.263 1.00 0.00 N ATOM 207 CA CYS A 17 -12.021 -2.582 7.006 1.00 0.00 C ATOM 208 C CYS A 17 -12.130 -1.390 6.060 1.00 0.00 C ATOM 209 O CYS A 17 -12.195 -0.240 6.498 1.00 0.00 O ATOM 210 CB CYS A 17 -10.899 -2.344 8.018 1.00 0.00 C ATOM 211 SG CYS A 17 -9.323 -1.816 7.272 1.00 0.00 S ATOM 0 H CYS A 17 -10.794 -4.021 6.101 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.965 -2.688 7.540 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.223 -1.586 8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.732 -3.262 8.582 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.528 -2.839 7.168 1.00 0.00 H new ATOM 331 N ARG A 26 -0.521 -2.900 2.229 1.00 0.00 N ATOM 332 CA ARG A 26 -1.203 -3.883 1.396 1.00 0.00 C ATOM 333 C ARG A 26 -0.514 -5.242 1.486 1.00 0.00 C ATOM 334 O ARG A 26 0.600 -5.418 0.994 1.00 0.00 O ATOM 335 CB ARG A 26 -1.240 -3.413 -0.059 1.00 0.00 C ATOM 336 CG ARG A 26 0.109 -2.950 -0.584 1.00 0.00 C ATOM 337 CD ARG A 26 0.296 -1.453 -0.393 1.00 0.00 C ATOM 338 NE ARG A 26 1.702 -1.064 -0.462 1.00 0.00 N ATOM 339 CZ ARG A 26 2.115 0.133 -0.864 1.00 0.00 C ATOM 340 NH1 ARG A 26 1.234 1.053 -1.232 1.00 0.00 N ATOM 341 NH2 ARG A 26 3.412 0.412 -0.899 1.00 0.00 N ATOM 0 HA ARG A 26 -2.224 -3.987 1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.604 -4.227 -0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.956 -2.596 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.905 -3.486 -0.068 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.193 -3.196 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.266 -0.917 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.115 -1.156 0.572 1.00 0.00 H new ATOM 0 HE ARG A 26 2.406 -1.749 -0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.236 0.843 -1.207 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.554 1.971 -1.540 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.093 -0.293 -0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.728 1.331 -1.208 1.00 0.00 H new ATOM 355 N TYR A 27 -1.185 -6.199 2.118 1.00 0.00 N ATOM 356 CA TYR A 27 -0.637 -7.541 2.275 1.00 0.00 C ATOM 357 C TYR A 27 -1.609 -8.591 1.747 1.00 0.00 C ATOM 358 O TYR A 27 -2.737 -8.706 2.226 1.00 0.00 O ATOM 359 CB TYR A 27 -0.321 -7.816 3.745 1.00 0.00 C ATOM 360 CG TYR A 27 0.528 -6.746 4.393 1.00 0.00 C ATOM 361 CD1 TYR A 27 -0.052 -5.616 4.956 1.00 0.00 C ATOM 362 CD2 TYR A 27 1.912 -6.864 4.442 1.00 0.00 C ATOM 363 CE1 TYR A 27 0.720 -4.635 5.548 1.00 0.00 C ATOM 364 CE2 TYR A 27 2.692 -5.889 5.033 1.00 0.00 C ATOM 365 CZ TYR A 27 2.091 -4.777 5.584 1.00 0.00 C ATOM 366 OH TYR A 27 2.864 -3.803 6.174 1.00 0.00 O ATOM 0 H TYR A 27 -2.109 -6.070 2.530 1.00 0.00 H new ATOM 0 HA TYR A 27 0.284 -7.600 1.695 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.256 -7.910 4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.194 -8.774 3.824 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.126 -5.502 4.930 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.386 -7.733 4.010 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.253 -3.762 5.980 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.766 -5.997 5.063 1.00 0.00 H new ATOM 0 HH TYR A 27 3.809 -4.056 6.116 1.00 0.00 H new ATOM 376 N ARG A 28 -1.163 -9.356 0.756 1.00 0.00 N ATOM 377 CA ARG A 28 -1.992 -10.397 0.161 1.00 0.00 C ATOM 378 C ARG A 28 -1.671 -11.760 0.767 1.00 0.00 C ATOM 379 O ARG A 28 -0.505 -12.123 0.925 1.00 0.00 O ATOM 380 CB ARG A 28 -1.786 -10.440 -1.354 1.00 0.00 C ATOM 381 CG ARG A 28 -3.013 -10.902 -2.123 1.00 0.00 C ATOM 382 CD ARG A 28 -2.980 -12.401 -2.376 1.00 0.00 C ATOM 383 NE ARG A 28 -2.329 -12.729 -3.641 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.305 -13.951 -4.160 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.893 -14.956 -3.526 1.00 0.00 N ATOM 386 NH2 ARG A 28 -1.692 -14.171 -5.317 1.00 0.00 N ATOM 0 H ARG A 28 -0.232 -9.274 0.348 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.035 -10.160 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.502 -9.447 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.954 -11.107 -1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.912 -10.646 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.068 -10.372 -3.074 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.454 -12.895 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.998 -12.790 -2.381 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.867 -11.978 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.365 -14.792 -2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.873 -15.894 -3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.239 -13.401 -5.808 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.674 -15.110 -5.714 1.00 0.00 H new ATOM 400 N CYS A 29 -2.714 -12.512 1.106 1.00 0.00 N ATOM 401 CA CYS A 29 -2.545 -13.834 1.696 1.00 0.00 C ATOM 402 C CYS A 29 -1.671 -14.717 0.810 1.00 0.00 C ATOM 403 O CYS A 29 -1.468 -14.424 -0.368 1.00 0.00 O ATOM 404 CB CYS A 29 -3.906 -14.497 1.911 1.00 0.00 C ATOM 405 SG CYS A 29 -3.818 -16.287 2.237 1.00 0.00 S ATOM 0 H CYS A 29 -3.686 -12.227 0.982 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.051 -13.714 2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.407 -14.010 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.523 -14.329 1.029 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.923 -16.853 1.851 1.00 0.00 H new ATOM 410 N GLN A 30 -1.156 -15.799 1.386 1.00 0.00 N ATOM 411 CA GLN A 30 -0.304 -16.724 0.649 1.00 0.00 C ATOM 412 C GLN A 30 -1.111 -17.501 -0.386 1.00 0.00 C ATOM 413 O GLN A 30 -1.022 -17.233 -1.584 1.00 0.00 O ATOM 414 CB GLN A 30 0.383 -17.695 1.611 1.00 0.00 C ATOM 415 CG GLN A 30 1.161 -17.005 2.719 1.00 0.00 C ATOM 416 CD GLN A 30 2.124 -17.939 3.426 1.00 0.00 C ATOM 417 OE1 GLN A 30 3.394 -17.556 3.473 1.00 0.00 O flip ATOM 418 NE2 GLN A 30 1.730 -18.994 3.924 1.00 0.00 N flip ATOM 0 H GLN A 30 -1.314 -16.056 2.360 1.00 0.00 H new ATOM 0 HA GLN A 30 0.456 -16.141 0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.370 -18.345 2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.061 -18.334 1.046 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.717 -16.166 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.462 -16.592 3.446 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.744 -19.249 3.864 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.389 -19.613 4.396 1.00 0.00 H new ATOM 427 N GLN A 31 -1.897 -18.464 0.085 1.00 0.00 N ATOM 428 CA GLN A 31 -2.719 -19.280 -0.801 1.00 0.00 C ATOM 429 C GLN A 31 -4.197 -18.937 -0.642 1.00 0.00 C ATOM 430 O GLN A 31 -4.831 -19.318 0.343 1.00 0.00 O ATOM 431 CB GLN A 31 -2.494 -20.765 -0.515 1.00 0.00 C ATOM 432 CG GLN A 31 -2.940 -21.677 -1.647 1.00 0.00 C ATOM 433 CD GLN A 31 -1.954 -21.702 -2.798 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.961 -20.974 -2.797 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.223 -22.543 -3.790 1.00 0.00 N ATOM 0 H GLN A 31 -1.982 -18.698 1.074 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.424 -19.066 -1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.435 -20.933 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -3.032 -21.037 0.393 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.071 -22.689 -1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.912 -21.347 -2.013 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.057 -23.128 -3.750 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.595 -22.604 -4.592 1.00 0.00 H new ATOM 444 N CYS A 32 -4.740 -18.215 -1.616 1.00 0.00 N ATOM 445 CA CYS A 32 -6.143 -17.820 -1.585 1.00 0.00 C ATOM 446 C CYS A 32 -6.543 -17.130 -2.885 1.00 0.00 C ATOM 447 O CYS A 32 -5.689 -16.678 -3.649 1.00 0.00 O ATOM 448 CB CYS A 32 -6.406 -16.890 -0.399 1.00 0.00 C ATOM 449 SG CYS A 32 -6.950 -17.748 1.113 1.00 0.00 S ATOM 0 H CYS A 32 -4.229 -17.891 -2.437 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.746 -18.721 -1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.496 -16.332 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.165 -16.162 -0.684 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.082 -18.663 1.429 1.00 0.00 H new ATOM 454 N HIS A 33 -7.847 -17.052 -3.131 1.00 0.00 N ATOM 455 CA HIS A 33 -8.361 -16.416 -4.339 1.00 0.00 C ATOM 456 C HIS A 33 -8.168 -14.904 -4.281 1.00 0.00 C ATOM 457 O HIS A 33 -7.324 -14.348 -4.983 1.00 0.00 O ATOM 458 CB HIS A 33 -9.842 -16.746 -4.524 1.00 0.00 C ATOM 459 CG HIS A 33 -10.271 -16.794 -5.958 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.887 -15.737 -6.595 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.167 -17.779 -6.881 1.00 0.00 C ATOM 462 CE1 HIS A 33 -11.145 -16.071 -7.847 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.718 -17.305 -8.046 1.00 0.00 N ATOM 0 H HIS A 33 -8.567 -17.421 -2.510 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.801 -16.804 -5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.052 -17.709 -4.058 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.440 -16.001 -3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.732 -18.756 -6.729 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.624 -15.442 -8.583 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.786 -17.822 -8.923 1.00 0.00 H new ATOM 471 N ASN A 34 -8.957 -14.243 -3.439 1.00 0.00 N ATOM 472 CA ASN A 34 -8.874 -12.795 -3.290 1.00 0.00 C ATOM 473 C ASN A 34 -8.896 -12.397 -1.817 1.00 0.00 C ATOM 474 O ASN A 34 -9.959 -12.159 -1.244 1.00 0.00 O ATOM 475 CB ASN A 34 -10.029 -12.118 -4.030 1.00 0.00 C ATOM 476 CG ASN A 34 -10.131 -10.638 -3.714 1.00 0.00 C ATOM 477 OD1 ASN A 34 -9.303 -9.835 -4.372 1.00 0.00 O flip ATOM 478 ND2 ASN A 34 -10.943 -10.223 -2.888 1.00 0.00 N flip ATOM 0 H ASN A 34 -9.661 -14.688 -2.850 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.930 -12.464 -3.723 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.895 -12.249 -5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.965 -12.609 -3.763 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.560 -10.877 -2.406 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.999 -9.225 -2.685 1.00 0.00 H new ATOM 485 N TYR A 35 -7.716 -12.326 -1.212 1.00 0.00 N ATOM 486 CA TYR A 35 -7.600 -11.959 0.195 1.00 0.00 C ATOM 487 C TYR A 35 -6.498 -10.924 0.398 1.00 0.00 C ATOM 488 O TYR A 35 -5.313 -11.256 0.400 1.00 0.00 O ATOM 489 CB TYR A 35 -7.313 -13.198 1.045 1.00 0.00 C ATOM 490 CG TYR A 35 -7.805 -13.081 2.470 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.149 -13.246 2.778 1.00 0.00 C ATOM 492 CD2 TYR A 35 -6.924 -12.806 3.509 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.602 -13.139 4.079 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.368 -12.699 4.813 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.708 -12.866 5.092 1.00 0.00 C ATOM 496 OH TYR A 35 -9.155 -12.760 6.389 1.00 0.00 O ATOM 0 H TYR A 35 -6.826 -12.517 -1.673 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.548 -11.522 0.510 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.780 -14.065 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.239 -13.381 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.852 -13.462 1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.874 -12.674 3.293 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.651 -13.269 4.301 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.670 -12.486 5.609 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.124 -12.905 6.414 1.00 0.00 H new ATOM 506 N GLN A 36 -6.899 -9.668 0.568 1.00 0.00 N ATOM 507 CA GLN A 36 -5.946 -8.583 0.772 1.00 0.00 C ATOM 508 C GLN A 36 -6.267 -7.810 2.047 1.00 0.00 C ATOM 509 O GLN A 36 -7.287 -7.124 2.129 1.00 0.00 O ATOM 510 CB GLN A 36 -5.954 -7.637 -0.429 1.00 0.00 C ATOM 511 CG GLN A 36 -5.139 -8.143 -1.608 1.00 0.00 C ATOM 512 CD GLN A 36 -5.962 -8.974 -2.572 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.665 -10.146 -2.809 1.00 0.00 O ATOM 514 NE2 GLN A 36 -7.003 -8.372 -3.134 1.00 0.00 N ATOM 0 H GLN A 36 -7.877 -9.377 0.569 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.952 -9.019 0.874 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.984 -7.480 -0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.566 -6.667 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.711 -7.294 -2.140 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.306 -8.741 -1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.212 -7.399 -2.909 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.594 -8.882 -3.791 1.00 0.00 H new ATOM 523 N LEU A 37 -5.391 -7.925 3.039 1.00 0.00 N ATOM 524 CA LEU A 37 -5.581 -7.236 4.311 1.00 0.00 C ATOM 525 C LEU A 37 -4.481 -6.205 4.541 1.00 0.00 C ATOM 526 O LEU A 37 -3.376 -6.332 4.013 1.00 0.00 O ATOM 527 CB LEU A 37 -5.600 -8.244 5.461 1.00 0.00 C ATOM 528 CG LEU A 37 -6.736 -9.268 5.438 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.670 -10.166 6.663 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.084 -8.567 5.360 1.00 0.00 C ATOM 0 H LEU A 37 -4.542 -8.489 2.987 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.539 -6.716 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.652 -8.783 5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.654 -7.693 6.400 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.621 -9.890 4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.486 -10.888 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.717 -10.695 6.675 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.759 -9.559 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.881 -9.311 5.345 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.208 -7.920 6.228 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.130 -7.967 4.451 1.00 0.00 H new ATOM 542 N CYS A 38 -4.790 -5.185 5.335 1.00 0.00 N ATOM 543 CA CYS A 38 -3.828 -4.132 5.638 1.00 0.00 C ATOM 544 C CYS A 38 -3.156 -4.381 6.985 1.00 0.00 C ATOM 545 O CYS A 38 -3.586 -5.239 7.755 1.00 0.00 O ATOM 546 CB CYS A 38 -4.519 -2.767 5.645 1.00 0.00 C ATOM 547 SG CYS A 38 -5.728 -2.553 6.991 1.00 0.00 S ATOM 0 H CYS A 38 -5.700 -5.065 5.780 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.062 -4.140 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.761 -1.988 5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.025 -2.623 4.690 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.515 -3.587 7.036 1.00 0.00 H new ATOM 552 N GLN A 39 -2.099 -3.624 7.261 1.00 0.00 N ATOM 553 CA GLN A 39 -1.367 -3.763 8.515 1.00 0.00 C ATOM 554 C GLN A 39 -2.324 -3.968 9.684 1.00 0.00 C ATOM 555 O GLN A 39 -2.188 -4.921 10.451 1.00 0.00 O ATOM 556 CB GLN A 39 -0.498 -2.528 8.762 1.00 0.00 C ATOM 557 CG GLN A 39 0.163 -2.514 10.131 1.00 0.00 C ATOM 558 CD GLN A 39 1.297 -1.512 10.220 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.438 -1.815 9.871 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.989 -0.309 10.690 1.00 0.00 N ATOM 0 H GLN A 39 -1.730 -2.909 6.634 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.725 -4.641 8.437 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.274 -2.478 7.994 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.113 -1.634 8.655 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.584 -2.280 10.889 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.544 -3.510 10.357 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.030 -0.100 10.968 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.711 0.406 10.773 1.00 0.00 H new ATOM 569 N ASP A 40 -3.292 -3.067 9.815 1.00 0.00 N ATOM 570 CA ASP A 40 -4.273 -3.149 10.891 1.00 0.00 C ATOM 571 C ASP A 40 -5.012 -4.483 10.852 1.00 0.00 C ATOM 572 O ASP A 40 -4.981 -5.250 11.815 1.00 0.00 O ATOM 573 CB ASP A 40 -5.272 -1.996 10.788 1.00 0.00 C ATOM 574 CG ASP A 40 -5.927 -1.677 12.118 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.256 -1.070 12.980 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.110 -2.033 12.297 1.00 0.00 O ATOM 0 H ASP A 40 -3.418 -2.271 9.189 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.742 -3.076 11.840 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.761 -1.108 10.416 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.041 -2.250 10.059 1.00 0.00 H new ATOM 581 N CYS A 41 -5.675 -4.754 9.733 1.00 0.00 N ATOM 582 CA CYS A 41 -6.424 -5.994 9.568 1.00 0.00 C ATOM 583 C CYS A 41 -5.609 -7.189 10.054 1.00 0.00 C ATOM 584 O CYS A 41 -6.079 -7.984 10.869 1.00 0.00 O ATOM 585 CB CYS A 41 -6.810 -6.189 8.100 1.00 0.00 C ATOM 586 SG CYS A 41 -8.333 -5.318 7.610 1.00 0.00 S ATOM 0 H CYS A 41 -5.709 -4.131 8.926 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.331 -5.926 10.169 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.989 -5.845 7.471 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.935 -7.254 7.907 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.174 -4.796 6.430 1.00 0.00 H new ATOM 591 N PHE A 42 -4.386 -7.310 9.549 1.00 0.00 N ATOM 592 CA PHE A 42 -3.506 -8.408 9.931 1.00 0.00 C ATOM 593 C PHE A 42 -3.206 -8.370 11.427 1.00 0.00 C ATOM 594 O PHE A 42 -3.450 -9.340 12.144 1.00 0.00 O ATOM 595 CB PHE A 42 -2.201 -8.344 9.136 1.00 0.00 C ATOM 596 CG PHE A 42 -1.465 -9.652 9.084 1.00 0.00 C ATOM 597 CD1 PHE A 42 -2.092 -10.796 8.617 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.147 -9.738 9.502 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.417 -12.002 8.569 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.533 -10.941 9.456 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.103 -12.074 8.988 1.00 0.00 C ATOM 0 H PHE A 42 -3.982 -6.661 8.874 1.00 0.00 H new ATOM 0 HA PHE A 42 -4.016 -9.344 9.704 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.420 -8.019 8.119 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.552 -7.589 9.579 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.119 -10.745 8.287 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.355 -8.855 9.868 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.917 -12.887 8.204 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.560 -10.995 9.786 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.426 -13.015 8.950 1.00 0.00 H new ATOM 611 N TRP A 43 -2.676 -7.243 11.889 1.00 0.00 N ATOM 612 CA TRP A 43 -2.342 -7.078 13.299 1.00 0.00 C ATOM 613 C TRP A 43 -3.447 -7.637 14.189 1.00 0.00 C ATOM 614 O TRP A 43 -3.173 -8.283 15.201 1.00 0.00 O ATOM 615 CB TRP A 43 -2.111 -5.600 13.620 1.00 0.00 C ATOM 616 CG TRP A 43 -0.697 -5.158 13.393 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.101 -5.476 12.331 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.086 -4.318 14.249 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.333 -4.884 12.476 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.349 -4.168 13.643 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.157 -3.677 15.466 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.363 -3.405 14.216 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.850 -2.921 16.034 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.097 -2.789 15.409 1.00 0.00 C ATOM 0 H TRP A 43 -2.468 -6.431 11.308 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.425 -7.633 13.497 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.777 -4.994 13.006 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.380 -5.415 14.660 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.193 -6.100 11.500 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.110 -4.965 11.820 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.116 -3.771 15.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.325 -3.303 13.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.673 -2.423 16.976 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.863 -2.189 15.878 1.00 0.00 H new ATOM 635 N ARG A 44 -4.694 -7.385 13.806 1.00 0.00 N ATOM 636 CA ARG A 44 -5.839 -7.864 14.571 1.00 0.00 C ATOM 637 C ARG A 44 -6.089 -9.346 14.308 1.00 0.00 C ATOM 638 O ARG A 44 -6.441 -10.097 15.216 1.00 0.00 O ATOM 639 CB ARG A 44 -7.089 -7.055 14.218 1.00 0.00 C ATOM 640 CG ARG A 44 -6.944 -5.565 14.480 1.00 0.00 C ATOM 641 CD ARG A 44 -6.876 -5.265 15.969 1.00 0.00 C ATOM 642 NE ARG A 44 -8.203 -5.185 16.573 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.453 -5.493 17.840 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.471 -5.899 18.634 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.688 -5.395 18.317 1.00 0.00 N ATOM 0 H ARG A 44 -4.937 -6.852 12.971 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.616 -7.734 15.630 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.326 -7.209 13.165 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.933 -7.436 14.793 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.043 -5.195 13.992 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.787 -5.033 14.039 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.297 -6.041 16.469 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.349 -4.324 16.125 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.980 -4.876 15.990 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.521 -5.975 18.272 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.666 -6.135 19.607 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.446 -5.083 17.710 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.879 -5.632 19.291 1.00 0.00 H new ATOM 659 N GLY A 45 -5.902 -9.759 13.058 1.00 0.00 N ATOM 660 CA GLY A 45 -6.112 -11.149 12.697 1.00 0.00 C ATOM 661 C GLY A 45 -7.500 -11.401 12.141 1.00 0.00 C ATOM 662 O GLY A 45 -8.464 -11.533 12.896 1.00 0.00 O ATOM 0 H GLY A 45 -5.609 -9.156 12.289 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.368 -11.445 11.957 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.956 -11.777 13.575 1.00 0.00 H new ATOM 666 N HIS A 46 -7.603 -11.466 10.818 1.00 0.00 N ATOM 667 CA HIS A 46 -8.883 -11.703 10.161 1.00 0.00 C ATOM 668 C HIS A 46 -8.879 -13.041 9.428 1.00 0.00 C ATOM 669 O HIS A 46 -7.841 -13.492 8.945 1.00 0.00 O ATOM 670 CB HIS A 46 -9.194 -10.572 9.180 1.00 0.00 C ATOM 671 CG HIS A 46 -9.472 -9.260 9.847 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.148 -8.229 9.229 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.163 -8.814 11.087 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.241 -7.206 10.059 1.00 0.00 C ATOM 675 NE2 HIS A 46 -9.651 -7.535 11.194 1.00 0.00 N ATOM 0 H HIS A 46 -6.815 -11.358 10.179 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.657 -11.732 10.928 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.352 -10.452 8.498 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -10.057 -10.853 8.576 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.518 -8.253 8.279 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.631 -9.362 11.851 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.718 -6.261 9.846 1.00 0.00 H new ATOM 683 N ALA A 47 -10.047 -13.671 9.350 1.00 0.00 N ATOM 684 CA ALA A 47 -10.178 -14.956 8.676 1.00 0.00 C ATOM 685 C ALA A 47 -11.637 -15.392 8.603 1.00 0.00 C ATOM 686 O ALA A 47 -12.532 -14.674 9.046 1.00 0.00 O ATOM 687 CB ALA A 47 -9.345 -16.013 9.387 1.00 0.00 C ATOM 0 H ALA A 47 -10.916 -13.312 9.746 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.808 -14.842 7.657 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.453 -16.968 8.872 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.297 -15.714 9.382 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.688 -16.115 10.416 1.00 0.00 H new ATOM 693 N GLY A 48 -11.870 -16.573 8.038 1.00 0.00 N ATOM 694 CA GLY A 48 -13.223 -17.083 7.917 1.00 0.00 C ATOM 695 C GLY A 48 -13.273 -18.441 7.245 1.00 0.00 C ATOM 696 O GLY A 48 -12.240 -18.992 6.866 1.00 0.00 O ATOM 0 H GLY A 48 -11.146 -17.185 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.671 -17.155 8.908 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.825 -16.376 7.346 1.00 0.00 H new ATOM 700 N GLY A 49 -14.478 -18.985 7.100 1.00 0.00 N ATOM 701 CA GLY A 49 -14.635 -20.283 6.472 1.00 0.00 C ATOM 702 C GLY A 49 -13.717 -20.465 5.279 1.00 0.00 C ATOM 703 O GLY A 49 -13.274 -21.577 4.992 1.00 0.00 O ATOM 0 H GLY A 49 -15.348 -18.549 7.407 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.433 -21.064 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.670 -20.406 6.152 1.00 0.00 H new ATOM 707 N SER A 50 -13.433 -19.370 4.581 1.00 0.00 N ATOM 708 CA SER A 50 -12.566 -19.415 3.409 1.00 0.00 C ATOM 709 C SER A 50 -11.104 -19.234 3.807 1.00 0.00 C ATOM 710 O SER A 50 -10.308 -20.170 3.732 1.00 0.00 O ATOM 711 CB SER A 50 -12.972 -18.332 2.407 1.00 0.00 C ATOM 712 OG SER A 50 -14.179 -18.673 1.749 1.00 0.00 O ATOM 0 H SER A 50 -13.790 -18.442 4.806 1.00 0.00 H new ATOM 0 HA SER A 50 -12.678 -20.393 2.942 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.093 -17.380 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.179 -18.197 1.672 1.00 0.00 H new ATOM 0 HG SER A 50 -14.418 -17.964 1.116 1.00 0.00 H new ATOM 718 N HIS A 51 -10.758 -18.022 4.230 1.00 0.00 N ATOM 719 CA HIS A 51 -9.393 -17.717 4.641 1.00 0.00 C ATOM 720 C HIS A 51 -9.103 -18.281 6.028 1.00 0.00 C ATOM 721 O HIS A 51 -9.949 -18.223 6.921 1.00 0.00 O ATOM 722 CB HIS A 51 -9.161 -16.206 4.634 1.00 0.00 C ATOM 723 CG HIS A 51 -7.786 -15.808 5.073 1.00 0.00 C ATOM 724 ND1 HIS A 51 -7.320 -15.419 6.283 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.702 -15.780 4.220 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.978 -15.167 6.141 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.630 -15.393 4.887 1.00 0.00 N flip ATOM 0 H HIS A 51 -11.404 -17.236 4.297 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.713 -18.185 3.929 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.337 -15.825 3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.893 -15.731 5.287 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.726 -16.035 3.171 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.315 -14.837 6.927 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.692 -15.287 4.500 1.00 0.00 H new ATOM 735 N SER A 52 -7.904 -18.828 6.201 1.00 0.00 N ATOM 736 CA SER A 52 -7.506 -19.407 7.479 1.00 0.00 C ATOM 737 C SER A 52 -6.578 -18.463 8.238 1.00 0.00 C ATOM 738 O SER A 52 -5.643 -17.903 7.667 1.00 0.00 O ATOM 739 CB SER A 52 -6.812 -20.753 7.258 1.00 0.00 C ATOM 740 OG SER A 52 -6.734 -21.491 8.466 1.00 0.00 O ATOM 0 H SER A 52 -7.192 -18.882 5.473 1.00 0.00 H new ATOM 0 HA SER A 52 -8.405 -19.562 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.358 -21.329 6.511 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.809 -20.588 6.863 1.00 0.00 H new ATOM 0 HG SER A 52 -6.288 -22.347 8.298 1.00 0.00 H new ATOM 746 N ASN A 53 -6.845 -18.292 9.528 1.00 0.00 N ATOM 747 CA ASN A 53 -6.035 -17.416 10.367 1.00 0.00 C ATOM 748 C ASN A 53 -4.558 -17.785 10.273 1.00 0.00 C ATOM 749 O ASN A 53 -3.684 -16.950 10.505 1.00 0.00 O ATOM 750 CB ASN A 53 -6.501 -17.495 11.822 1.00 0.00 C ATOM 751 CG ASN A 53 -6.155 -18.823 12.468 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.634 -19.875 12.045 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.320 -18.779 13.500 1.00 0.00 N ATOM 0 H ASN A 53 -7.616 -18.748 10.016 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.159 -16.394 10.008 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.043 -16.686 12.392 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.580 -17.344 11.864 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.052 -19.640 13.976 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.947 -17.884 13.817 1.00 0.00 H new ATOM 760 N GLN A 54 -4.288 -19.040 9.930 1.00 0.00 N ATOM 761 CA GLN A 54 -2.917 -19.520 9.805 1.00 0.00 C ATOM 762 C GLN A 54 -2.354 -19.206 8.423 1.00 0.00 C ATOM 763 O GLN A 54 -1.450 -19.888 7.940 1.00 0.00 O ATOM 764 CB GLN A 54 -2.855 -21.026 10.063 1.00 0.00 C ATOM 765 CG GLN A 54 -3.004 -21.399 11.530 1.00 0.00 C ATOM 766 CD GLN A 54 -2.941 -22.896 11.761 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.775 -23.649 11.258 1.00 0.00 O ATOM 768 NE2 GLN A 54 -1.948 -23.335 12.525 1.00 0.00 N ATOM 0 H GLN A 54 -5.001 -19.743 9.734 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.310 -19.006 10.550 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.642 -21.517 9.490 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.904 -21.411 9.694 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.217 -20.913 12.106 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.954 -21.017 11.903 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.279 -22.675 12.921 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.854 -24.333 12.716 1.00 0.00 H new ATOM 777 N HIS A 55 -2.895 -18.169 7.791 1.00 0.00 N ATOM 778 CA HIS A 55 -2.446 -17.764 6.463 1.00 0.00 C ATOM 779 C HIS A 55 -1.634 -16.474 6.534 1.00 0.00 C ATOM 780 O HIS A 55 -2.135 -15.438 6.970 1.00 0.00 O ATOM 781 CB HIS A 55 -3.644 -17.575 5.532 1.00 0.00 C ATOM 782 CG HIS A 55 -4.239 -18.864 5.053 1.00 0.00 C ATOM 783 ND1 HIS A 55 -5.197 -18.928 4.063 1.00 0.00 N ATOM 784 CD2 HIS A 55 -4.005 -20.142 5.432 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.528 -20.190 3.855 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.819 -20.947 4.673 1.00 0.00 N ATOM 0 H HIS A 55 -3.644 -17.594 8.177 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.808 -18.553 6.066 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.411 -17.001 6.052 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.334 -16.985 4.670 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.308 -20.468 6.190 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.255 -20.543 3.138 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.868 -21.964 4.732 1.00 0.00 H new ATOM 794 N GLN A 56 -0.378 -16.547 6.104 1.00 0.00 N ATOM 795 CA GLN A 56 0.503 -15.385 6.121 1.00 0.00 C ATOM 796 C GLN A 56 0.120 -14.396 5.025 1.00 0.00 C ATOM 797 O GLN A 56 -0.552 -14.755 4.059 1.00 0.00 O ATOM 798 CB GLN A 56 1.959 -15.820 5.946 1.00 0.00 C ATOM 799 CG GLN A 56 2.965 -14.775 6.401 1.00 0.00 C ATOM 800 CD GLN A 56 2.933 -14.548 7.899 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.737 -15.482 8.677 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.127 -13.301 8.313 1.00 0.00 N ATOM 0 H GLN A 56 0.052 -17.397 5.740 1.00 0.00 H new ATOM 0 HA GLN A 56 0.393 -14.891 7.086 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.125 -16.740 6.507 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.137 -16.050 4.896 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.967 -15.088 6.106 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.762 -13.834 5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.286 -12.557 7.634 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.117 -13.087 9.310 1.00 0.00 H new ATOM 811 N MET A 57 0.553 -13.149 5.182 1.00 0.00 N ATOM 812 CA MET A 57 0.256 -12.109 4.205 1.00 0.00 C ATOM 813 C MET A 57 1.529 -11.386 3.777 1.00 0.00 C ATOM 814 O MET A 57 2.266 -10.858 4.610 1.00 0.00 O ATOM 815 CB MET A 57 -0.744 -11.106 4.784 1.00 0.00 C ATOM 816 CG MET A 57 -1.858 -11.754 5.590 1.00 0.00 C ATOM 817 SD MET A 57 -3.187 -12.391 4.550 1.00 0.00 S ATOM 818 CE MET A 57 -4.070 -10.881 4.167 1.00 0.00 C ATOM 0 H MET A 57 1.110 -12.835 5.976 1.00 0.00 H new ATOM 0 HA MET A 57 -0.183 -12.584 3.328 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.210 -10.399 5.420 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.184 -10.532 3.968 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.445 -12.569 6.184 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.267 -11.025 6.289 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.060 -10.913 4.621 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.518 -10.027 4.560 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.170 -10.782 3.086 1.00 0.00 H new ATOM 828 N LYS A 58 1.783 -11.366 2.473 1.00 0.00 N ATOM 829 CA LYS A 58 2.966 -10.708 1.933 1.00 0.00 C ATOM 830 C LYS A 58 2.609 -9.352 1.333 1.00 0.00 C ATOM 831 O LYS A 58 1.523 -9.175 0.780 1.00 0.00 O ATOM 832 CB LYS A 58 3.626 -11.590 0.870 1.00 0.00 C ATOM 833 CG LYS A 58 4.387 -12.771 1.447 1.00 0.00 C ATOM 834 CD LYS A 58 3.515 -14.014 1.519 1.00 0.00 C ATOM 835 CE LYS A 58 3.412 -14.701 0.166 1.00 0.00 C ATOM 836 NZ LYS A 58 3.246 -16.175 0.303 1.00 0.00 N ATOM 0 H LYS A 58 1.184 -11.799 1.770 1.00 0.00 H new ATOM 0 HA LYS A 58 3.668 -10.550 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.859 -11.960 0.190 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.310 -10.982 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.264 -12.975 0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.748 -12.520 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.929 -14.708 2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.519 -13.741 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.567 -14.290 -0.386 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.308 -14.489 -0.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.968 -16.660 -0.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.353 -16.445 1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.300 -16.450 -0.030 1.00 0.00 H new ATOM 850 N GLU A 59 3.529 -8.399 1.444 1.00 0.00 N ATOM 851 CA GLU A 59 3.309 -7.060 0.911 1.00 0.00 C ATOM 852 C GLU A 59 3.290 -7.078 -0.615 1.00 0.00 C ATOM 853 O GLU A 59 4.175 -7.651 -1.251 1.00 0.00 O ATOM 854 CB GLU A 59 4.396 -6.104 1.407 1.00 0.00 C ATOM 855 CG GLU A 59 5.808 -6.601 1.147 1.00 0.00 C ATOM 856 CD GLU A 59 6.815 -5.472 1.046 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.452 -4.400 0.516 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.964 -5.658 1.496 1.00 0.00 O ATOM 0 H GLU A 59 4.433 -8.529 1.898 1.00 0.00 H new ATOM 0 HA GLU A 59 2.339 -6.711 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.266 -5.136 0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.267 -5.945 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.105 -7.277 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.821 -7.178 0.223 1.00 0.00 H new