USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 239 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 14 CYS SG : rot -41:sc= 0.436 USER MOD Set 1.2: A 16 CYS SG : rot 151:sc= 0.108 USER MOD Set 1.3: A 28 CYS SG : rot -145:sc= -1.3! USER MOD Set 1.4: A 33 CYS SG : rot 127:sc= 0.487 USER MOD Set 1.5: A 35 CYS SG : rot 121:sc= 0.461 USER MOD Set 1.6: A 42 CYS SG : rot -101:sc= 2.46 USER MOD Set 1.7: A 45 CYS SG : rot 173:sc= -0.336 USER MOD Set 1.8: A 47 CYS SG : rot -158:sc= -2.59! USER MOD Set 1.9: A 50 CYS SG : rot 118:sc= 0.0693 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.86 K(o=1.3,f=-10!) USER MOD Set 1.11: A 54 HIS :FLIP no HD1:sc= -0.345 F(o=-0.2,f=1.3) USER MOD Set 2.1: A 27 THR OG1 : rot -177:sc= 0.0191 USER MOD Set 2.2: A 51 LYS NZ :NH3+ -163:sc= 1.09 (180deg=0.799) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.0951 (180deg=-0.4) USER MOD Single : A 26 THR OG1 : rot 24:sc= 0.741 USER MOD Single : A 30 ASN : amide:sc= 1.12 K(o=1.1,f=-7.6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0535 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 103:sc= 1.23 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.29 X(o=-0.29,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.00723 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.160 -0.647 -4.509 1.00 0.00 N ATOM 65 CA PRO A 12 -7.315 -1.733 -4.961 1.00 0.00 C ATOM 66 C PRO A 12 -6.504 -2.324 -3.822 1.00 0.00 C ATOM 67 O PRO A 12 -6.297 -1.684 -2.783 1.00 0.00 O ATOM 68 CB PRO A 12 -6.398 -1.103 -6.008 1.00 0.00 C ATOM 69 CG PRO A 12 -6.394 0.358 -5.713 1.00 0.00 C ATOM 70 CD PRO A 12 -7.658 0.668 -4.948 1.00 0.00 C ATOM 0 HA PRO A 12 -7.903 -2.558 -5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.392 -1.517 -5.948 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.763 -1.298 -7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.515 0.629 -5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.353 0.936 -6.636 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.457 1.319 -4.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.386 1.180 -5.577 1.00 0.00 H new ATOM 78 N LYS A 13 -6.048 -3.526 -4.015 1.00 0.00 N ATOM 79 CA LYS A 13 -5.333 -4.250 -2.993 1.00 0.00 C ATOM 80 C LYS A 13 -4.024 -4.765 -3.539 1.00 0.00 C ATOM 81 O LYS A 13 -3.880 -4.975 -4.750 1.00 0.00 O ATOM 82 CB LYS A 13 -6.199 -5.376 -2.435 1.00 0.00 C ATOM 83 CG LYS A 13 -7.479 -4.864 -1.797 1.00 0.00 C ATOM 84 CD LYS A 13 -8.383 -5.980 -1.347 1.00 0.00 C ATOM 85 CE LYS A 13 -9.648 -5.418 -0.720 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.411 -4.576 -1.673 1.00 0.00 N ATOM 0 H LYS A 13 -6.160 -4.039 -4.889 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.104 -3.575 -2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.449 -6.069 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.628 -5.937 -1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.229 -4.235 -0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.011 -4.235 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.641 -6.612 -2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.862 -6.611 -0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.278 -6.238 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.386 -4.827 0.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.387 -4.464 -1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.961 -3.641 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.420 -5.031 -2.608 1.00 0.00 H new ATOM 100 N CYS A 14 -3.065 -4.940 -2.672 1.00 0.00 N ATOM 101 CA CYS A 14 -1.745 -5.329 -3.091 1.00 0.00 C ATOM 102 C CYS A 14 -1.240 -6.519 -2.303 1.00 0.00 C ATOM 103 O CYS A 14 -1.840 -6.923 -1.294 1.00 0.00 O ATOM 104 CB CYS A 14 -0.795 -4.169 -2.904 1.00 0.00 C ATOM 105 SG CYS A 14 -0.655 -3.657 -1.199 1.00 0.00 S ATOM 0 H CYS A 14 -3.173 -4.819 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.795 -5.612 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.190 -4.449 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.136 -3.326 -3.505 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.830 -3.674 -0.643 1.00 0.00 H new ATOM 110 N ARG A 15 -0.128 -7.045 -2.752 1.00 0.00 N ATOM 111 CA ARG A 15 0.524 -8.198 -2.160 1.00 0.00 C ATOM 112 C ARG A 15 1.992 -7.865 -1.924 1.00 0.00 C ATOM 113 O ARG A 15 2.849 -8.757 -1.848 1.00 0.00 O ATOM 114 CB ARG A 15 0.386 -9.384 -3.119 1.00 0.00 C ATOM 115 CG ARG A 15 -1.057 -9.794 -3.354 1.00 0.00 C ATOM 116 CD ARG A 15 -1.184 -10.823 -4.447 1.00 0.00 C ATOM 117 NE ARG A 15 -2.580 -11.245 -4.623 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.168 -11.509 -5.795 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.481 -11.435 -6.926 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.442 -11.861 -5.829 1.00 0.00 N ATOM 0 H ARG A 15 0.367 -6.675 -3.563 1.00 0.00 H new ATOM 0 HA ARG A 15 0.064 -8.457 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.845 -9.127 -4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.939 -10.234 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.475 -10.194 -2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.645 -8.914 -3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.806 -10.411 -5.383 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.567 -11.689 -4.207 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.148 -11.345 -3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.495 -11.175 -6.908 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.938 -11.638 -7.815 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.975 -11.931 -4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.892 -12.063 -6.722 1.00 0.00 H new ATOM 134 N CYS A 16 2.252 -6.561 -1.782 1.00 0.00 N ATOM 135 CA CYS A 16 3.596 -6.013 -1.566 1.00 0.00 C ATOM 136 C CYS A 16 4.290 -6.700 -0.407 1.00 0.00 C ATOM 137 O CYS A 16 3.825 -6.654 0.721 1.00 0.00 O ATOM 138 CB CYS A 16 3.526 -4.511 -1.304 1.00 0.00 C ATOM 139 SG CYS A 16 2.803 -3.559 -2.645 1.00 0.00 S ATOM 0 H CYS A 16 1.525 -5.846 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 16 4.174 -6.194 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.945 -4.339 -0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.533 -4.140 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 16 2.226 -2.498 -2.163 1.00 0.00 H new ATOM 144 N GLY A 17 5.378 -7.342 -0.703 1.00 0.00 N ATOM 145 CA GLY A 17 6.101 -8.090 0.288 1.00 0.00 C ATOM 146 C GLY A 17 6.316 -9.485 -0.206 1.00 0.00 C ATOM 147 O GLY A 17 7.368 -10.089 0.016 1.00 0.00 O ATOM 0 H GLY A 17 5.792 -7.365 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.059 -7.613 0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.545 -8.105 1.226 1.00 0.00 H new ATOM 257 N THR A 26 10.393 0.730 1.649 1.00 0.00 N ATOM 258 CA THR A 26 9.470 1.290 0.695 1.00 0.00 C ATOM 259 C THR A 26 8.616 0.163 0.052 1.00 0.00 C ATOM 260 O THR A 26 8.351 0.178 -1.142 1.00 0.00 O ATOM 261 CB THR A 26 10.306 2.010 -0.388 1.00 0.00 C ATOM 262 OG1 THR A 26 11.444 2.608 0.259 1.00 0.00 O ATOM 263 CG2 THR A 26 9.500 3.119 -1.050 1.00 0.00 C ATOM 0 HA THR A 26 8.790 1.989 1.182 1.00 0.00 H new ATOM 0 HB THR A 26 10.603 1.288 -1.149 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.635 2.130 1.093 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.111 3.610 -1.808 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.612 2.694 -1.519 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.199 3.849 -0.298 1.00 0.00 H new ATOM 271 N THR A 27 8.146 -0.773 0.875 1.00 0.00 N ATOM 272 CA THR A 27 7.385 -1.919 0.400 1.00 0.00 C ATOM 273 C THR A 27 6.051 -1.469 -0.230 1.00 0.00 C ATOM 274 O THR A 27 5.819 -1.663 -1.405 1.00 0.00 O ATOM 275 CB THR A 27 7.119 -2.864 1.581 1.00 0.00 C ATOM 276 OG1 THR A 27 8.323 -2.971 2.351 1.00 0.00 O ATOM 277 CG2 THR A 27 6.722 -4.249 1.095 1.00 0.00 C ATOM 0 H THR A 27 8.283 -0.755 1.886 1.00 0.00 H new ATOM 0 HA THR A 27 7.960 -2.437 -0.367 1.00 0.00 H new ATOM 0 HB THR A 27 6.302 -2.462 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.187 -3.607 3.084 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.540 -4.897 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.815 -4.178 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.526 -4.666 0.489 1.00 0.00 H new ATOM 285 N CYS A 28 5.178 -0.910 0.572 1.00 0.00 N ATOM 286 CA CYS A 28 3.943 -0.329 0.071 1.00 0.00 C ATOM 287 C CYS A 28 4.074 1.132 -0.302 1.00 0.00 C ATOM 288 O CYS A 28 3.144 1.733 -0.797 1.00 0.00 O ATOM 289 CB CYS A 28 2.757 -0.593 0.979 1.00 0.00 C ATOM 290 SG CYS A 28 2.160 -2.287 0.864 1.00 0.00 S ATOM 0 H CYS A 28 5.296 -0.842 1.583 1.00 0.00 H new ATOM 0 HA CYS A 28 3.737 -0.853 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.039 -0.381 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.948 0.091 0.722 1.00 0.00 H new ATOM 0 HG CYS A 28 0.866 -2.300 0.989 1.00 0.00 H new ATOM 295 N ARG A 29 5.217 1.704 -0.034 1.00 0.00 N ATOM 296 CA ARG A 29 5.400 3.125 -0.237 1.00 0.00 C ATOM 297 C ARG A 29 6.014 3.423 -1.611 1.00 0.00 C ATOM 298 O ARG A 29 6.305 4.565 -1.942 1.00 0.00 O ATOM 299 CB ARG A 29 6.249 3.704 0.904 1.00 0.00 C ATOM 300 CG ARG A 29 6.305 5.222 0.944 1.00 0.00 C ATOM 301 CD ARG A 29 7.087 5.714 2.136 1.00 0.00 C ATOM 302 NE ARG A 29 8.508 5.361 2.072 1.00 0.00 N ATOM 303 CZ ARG A 29 9.248 5.042 3.140 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.690 4.979 4.345 1.00 0.00 N ATOM 305 NH2 ARG A 29 10.537 4.794 3.002 1.00 0.00 N ATOM 0 H ARG A 29 6.036 1.214 0.325 1.00 0.00 H new ATOM 0 HA ARG A 29 4.424 3.610 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.853 3.343 1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.265 3.318 0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.763 5.595 0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.292 5.624 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.990 6.797 2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.655 5.296 3.045 1.00 0.00 H new ATOM 0 HE ARG A 29 8.960 5.358 1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.695 5.174 4.457 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.257 4.736 5.157 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.970 4.845 2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.100 4.551 3.817 1.00 0.00 H new ATOM 319 N ASN A 30 6.206 2.412 -2.410 1.00 0.00 N ATOM 320 CA ASN A 30 6.757 2.651 -3.724 1.00 0.00 C ATOM 321 C ASN A 30 5.627 2.721 -4.723 1.00 0.00 C ATOM 322 O ASN A 30 4.506 2.304 -4.425 1.00 0.00 O ATOM 323 CB ASN A 30 7.814 1.607 -4.150 1.00 0.00 C ATOM 324 CG ASN A 30 7.252 0.242 -4.482 1.00 0.00 C ATOM 325 OD1 ASN A 30 6.885 -0.017 -5.603 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.232 -0.635 -3.538 1.00 0.00 N ATOM 0 H ASN A 30 5.998 1.438 -2.189 1.00 0.00 H new ATOM 0 HA ASN A 30 7.290 3.601 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.350 1.986 -5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.544 1.500 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.899 -1.580 -3.727 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.549 -0.384 -2.602 1.00 0.00 H new ATOM 333 N SER A 31 5.917 3.209 -5.900 1.00 0.00 N ATOM 334 CA SER A 31 4.926 3.443 -6.923 1.00 0.00 C ATOM 335 C SER A 31 4.260 2.168 -7.464 1.00 0.00 C ATOM 336 O SER A 31 3.202 2.235 -8.082 1.00 0.00 O ATOM 337 CB SER A 31 5.569 4.257 -8.030 1.00 0.00 C ATOM 338 OG SER A 31 6.887 3.775 -8.302 1.00 0.00 O ATOM 0 H SER A 31 6.864 3.460 -6.182 1.00 0.00 H new ATOM 0 HA SER A 31 4.103 3.996 -6.470 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.961 4.200 -8.933 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.611 5.307 -7.740 1.00 0.00 H new ATOM 0 HG SER A 31 7.289 4.308 -9.019 1.00 0.00 H new ATOM 344 N ARG A 32 4.840 1.016 -7.198 1.00 0.00 N ATOM 345 CA ARG A 32 4.288 -0.220 -7.698 1.00 0.00 C ATOM 346 C ARG A 32 3.215 -0.751 -6.765 1.00 0.00 C ATOM 347 O ARG A 32 2.640 -1.812 -7.009 1.00 0.00 O ATOM 348 CB ARG A 32 5.362 -1.269 -7.913 1.00 0.00 C ATOM 349 CG ARG A 32 6.497 -0.820 -8.812 1.00 0.00 C ATOM 350 CD ARG A 32 7.426 -1.972 -9.094 1.00 0.00 C ATOM 351 NE ARG A 32 6.734 -3.021 -9.845 1.00 0.00 N ATOM 352 CZ ARG A 32 6.523 -4.275 -9.439 1.00 0.00 C ATOM 353 NH1 ARG A 32 6.935 -4.685 -8.242 1.00 0.00 N ATOM 354 NH2 ARG A 32 5.882 -5.110 -10.229 1.00 0.00 N ATOM 0 H ARG A 32 5.688 0.912 -6.641 1.00 0.00 H new ATOM 0 HA ARG A 32 3.835 -0.002 -8.665 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.772 -1.557 -6.945 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.904 -2.160 -8.343 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.097 -0.429 -9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.047 -0.008 -8.337 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.288 -1.620 -9.661 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.805 -2.378 -8.156 1.00 0.00 H new ATOM 0 HE ARG A 32 6.379 -2.769 -10.767 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.420 -4.038 -7.620 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.766 -5.646 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.552 -4.797 -11.142 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.716 -6.070 -9.928 1.00 0.00 H new ATOM 368 N CYS A 33 2.952 -0.032 -5.696 1.00 0.00 N ATOM 369 CA CYS A 33 1.882 -0.384 -4.812 1.00 0.00 C ATOM 370 C CYS A 33 0.621 0.311 -5.308 1.00 0.00 C ATOM 371 O CYS A 33 0.511 1.544 -5.230 1.00 0.00 O ATOM 372 CB CYS A 33 2.202 0.018 -3.372 1.00 0.00 C ATOM 373 SG CYS A 33 0.905 -0.376 -2.159 1.00 0.00 S ATOM 0 H CYS A 33 3.472 0.802 -5.424 1.00 0.00 H new ATOM 0 HA CYS A 33 1.738 -1.464 -4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.125 -0.477 -3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.392 1.091 -3.344 1.00 0.00 H new ATOM 0 HG CYS A 33 1.418 -1.066 -1.184 1.00 0.00 H new ATOM 378 N PRO A 34 -0.360 -0.461 -5.832 1.00 0.00 N ATOM 379 CA PRO A 34 -1.580 0.091 -6.444 1.00 0.00 C ATOM 380 C PRO A 34 -2.374 0.955 -5.483 1.00 0.00 C ATOM 381 O PRO A 34 -3.048 1.889 -5.890 1.00 0.00 O ATOM 382 CB PRO A 34 -2.394 -1.153 -6.833 1.00 0.00 C ATOM 383 CG PRO A 34 -1.806 -2.267 -6.042 1.00 0.00 C ATOM 384 CD PRO A 34 -0.357 -1.934 -5.880 1.00 0.00 C ATOM 0 HA PRO A 34 -1.343 0.741 -7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.451 -1.020 -6.601 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.325 -1.350 -7.903 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.296 -2.359 -5.073 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.933 -3.220 -6.555 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.057 -2.367 -4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.239 -2.310 -6.712 1.00 0.00 H new ATOM 392 N CYS A 35 -2.265 0.644 -4.213 1.00 0.00 N ATOM 393 CA CYS A 35 -2.953 1.369 -3.170 1.00 0.00 C ATOM 394 C CYS A 35 -2.379 2.757 -3.071 1.00 0.00 C ATOM 395 O CYS A 35 -3.068 3.742 -3.308 1.00 0.00 O ATOM 396 CB CYS A 35 -2.752 0.653 -1.860 1.00 0.00 C ATOM 397 SG CYS A 35 -3.239 -1.059 -1.922 1.00 0.00 S ATOM 0 H CYS A 35 -1.691 -0.127 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.017 1.428 -3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.702 0.716 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.324 1.160 -1.083 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.221 -1.811 -1.626 1.00 0.00 H new ATOM 402 N TYR A 36 -1.095 2.800 -2.785 1.00 0.00 N ATOM 403 CA TYR A 36 -0.321 4.016 -2.642 1.00 0.00 C ATOM 404 C TYR A 36 -0.476 4.920 -3.855 1.00 0.00 C ATOM 405 O TYR A 36 -0.816 6.102 -3.722 1.00 0.00 O ATOM 406 CB TYR A 36 1.151 3.628 -2.437 1.00 0.00 C ATOM 407 CG TYR A 36 2.151 4.759 -2.514 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.440 5.546 -1.413 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.821 5.021 -3.702 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.369 6.565 -1.495 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.741 6.028 -3.795 1.00 0.00 C ATOM 412 CZ TYR A 36 4.018 6.803 -2.694 1.00 0.00 C ATOM 413 OH TYR A 36 4.953 7.821 -2.787 1.00 0.00 O ATOM 0 H TYR A 36 -0.540 1.957 -2.640 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.684 4.577 -1.781 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.248 3.150 -1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.417 2.882 -3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.933 5.361 -0.478 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.611 4.416 -4.571 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.588 7.172 -0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.248 6.214 -4.730 1.00 0.00 H new ATOM 0 HH TYR A 36 5.314 7.851 -3.697 1.00 0.00 H new ATOM 423 N LYS A 37 -0.288 4.344 -5.024 1.00 0.00 N ATOM 424 CA LYS A 37 -0.305 5.090 -6.262 1.00 0.00 C ATOM 425 C LYS A 37 -1.715 5.616 -6.590 1.00 0.00 C ATOM 426 O LYS A 37 -1.864 6.629 -7.267 1.00 0.00 O ATOM 427 CB LYS A 37 0.251 4.228 -7.392 1.00 0.00 C ATOM 428 CG LYS A 37 0.674 5.005 -8.626 1.00 0.00 C ATOM 429 CD LYS A 37 1.283 4.076 -9.654 1.00 0.00 C ATOM 430 CE LYS A 37 1.890 4.831 -10.810 1.00 0.00 C ATOM 431 NZ LYS A 37 2.527 3.917 -11.778 1.00 0.00 N ATOM 0 H LYS A 37 -0.119 3.345 -5.141 1.00 0.00 H new ATOM 0 HA LYS A 37 0.334 5.966 -6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.109 3.670 -7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.504 3.497 -7.680 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.188 5.516 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.395 5.774 -8.349 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.049 3.463 -9.179 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.517 3.396 -10.027 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.117 5.413 -11.312 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.629 5.539 -10.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.934 4.469 -12.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.281 3.380 -11.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.815 3.258 -12.153 1.00 0.00 H new ATOM 445 N SER A 38 -2.742 4.950 -6.075 1.00 0.00 N ATOM 446 CA SER A 38 -4.113 5.385 -6.306 1.00 0.00 C ATOM 447 C SER A 38 -4.635 6.157 -5.085 1.00 0.00 C ATOM 448 O SER A 38 -5.823 6.469 -4.999 1.00 0.00 O ATOM 449 CB SER A 38 -5.015 4.188 -6.600 1.00 0.00 C ATOM 450 OG SER A 38 -4.445 3.362 -7.609 1.00 0.00 O ATOM 0 H SER A 38 -2.652 4.113 -5.499 1.00 0.00 H new ATOM 0 HA SER A 38 -4.125 6.045 -7.173 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.165 3.607 -5.690 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.997 4.537 -6.921 1.00 0.00 H new ATOM 0 HG SER A 38 -4.053 2.564 -7.196 1.00 0.00 H new ATOM 456 N TYR A 39 -3.723 6.451 -4.145 1.00 0.00 N ATOM 457 CA TYR A 39 -4.014 7.229 -2.930 1.00 0.00 C ATOM 458 C TYR A 39 -4.962 6.500 -1.965 1.00 0.00 C ATOM 459 O TYR A 39 -5.665 7.125 -1.181 1.00 0.00 O ATOM 460 CB TYR A 39 -4.542 8.640 -3.278 1.00 0.00 C ATOM 461 CG TYR A 39 -3.535 9.517 -4.005 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.344 9.406 -5.373 1.00 0.00 C ATOM 463 CD2 TYR A 39 -2.785 10.460 -3.319 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.439 10.203 -6.032 1.00 0.00 C ATOM 465 CE2 TYR A 39 -1.876 11.264 -3.970 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.707 11.131 -5.327 1.00 0.00 C ATOM 467 OH TYR A 39 -0.803 11.934 -5.990 1.00 0.00 O ATOM 0 H TYR A 39 -2.750 6.151 -4.208 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.066 7.342 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.434 8.540 -3.896 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.846 9.140 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.917 8.680 -5.931 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.916 10.566 -2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.303 10.102 -7.099 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.301 11.993 -3.418 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.369 12.536 -5.350 1.00 0.00 H new ATOM 477 N ASN A 40 -4.919 5.189 -1.979 1.00 0.00 N ATOM 478 CA ASN A 40 -5.737 4.385 -1.075 1.00 0.00 C ATOM 479 C ASN A 40 -4.873 3.725 -0.023 1.00 0.00 C ATOM 480 O ASN A 40 -3.642 3.600 -0.190 1.00 0.00 O ATOM 481 CB ASN A 40 -6.567 3.307 -1.807 1.00 0.00 C ATOM 482 CG ASN A 40 -7.706 3.858 -2.646 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.813 4.064 -2.155 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.461 4.064 -3.911 1.00 0.00 N ATOM 0 H ASN A 40 -4.326 4.646 -2.606 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.439 5.074 -0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.904 2.729 -2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.976 2.617 -1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.200 4.406 -4.525 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.530 3.883 -4.286 1.00 0.00 H new ATOM 491 N SER A 41 -5.493 3.333 1.050 1.00 0.00 N ATOM 492 CA SER A 41 -4.833 2.669 2.132 1.00 0.00 C ATOM 493 C SER A 41 -4.787 1.163 1.900 1.00 0.00 C ATOM 494 O SER A 41 -5.516 0.621 1.050 1.00 0.00 O ATOM 495 CB SER A 41 -5.570 2.994 3.438 1.00 0.00 C ATOM 496 OG SER A 41 -6.955 2.666 3.350 1.00 0.00 O ATOM 0 H SER A 41 -6.493 3.469 1.200 1.00 0.00 H new ATOM 0 HA SER A 41 -3.804 3.021 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.116 2.442 4.261 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.459 4.054 3.666 1.00 0.00 H new ATOM 0 HG SER A 41 -7.397 2.883 4.197 1.00 0.00 H new ATOM 502 N CYS A 42 -3.954 0.492 2.652 1.00 0.00 N ATOM 503 CA CYS A 42 -3.848 -0.920 2.587 1.00 0.00 C ATOM 504 C CYS A 42 -4.748 -1.532 3.601 1.00 0.00 C ATOM 505 O CYS A 42 -4.354 -1.837 4.717 1.00 0.00 O ATOM 506 CB CYS A 42 -2.414 -1.414 2.745 1.00 0.00 C ATOM 507 SG CYS A 42 -1.375 -1.079 1.328 1.00 0.00 S ATOM 0 H CYS A 42 -3.329 0.927 3.330 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.160 -1.233 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.973 -0.946 3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.428 -2.488 2.928 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.246 -2.161 0.619 1.00 0.00 H new ATOM 512 N ALA A 43 -5.979 -1.549 3.257 1.00 0.00 N ATOM 513 CA ALA A 43 -6.982 -2.191 4.048 1.00 0.00 C ATOM 514 C ALA A 43 -7.540 -3.377 3.284 1.00 0.00 C ATOM 515 O ALA A 43 -8.272 -3.203 2.295 1.00 0.00 O ATOM 516 CB ALA A 43 -8.091 -1.211 4.415 1.00 0.00 C ATOM 0 H ALA A 43 -6.334 -1.113 2.406 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.534 -2.544 4.977 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.843 -1.721 5.017 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.671 -0.383 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.553 -0.827 3.505 1.00 0.00 H new ATOM 522 N GLY A 44 -7.161 -4.562 3.697 1.00 0.00 N ATOM 523 CA GLY A 44 -7.662 -5.761 3.064 1.00 0.00 C ATOM 524 C GLY A 44 -6.683 -6.333 2.083 1.00 0.00 C ATOM 525 O GLY A 44 -7.027 -7.185 1.275 1.00 0.00 O ATOM 0 H GLY A 44 -6.510 -4.723 4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.887 -6.506 3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.598 -5.536 2.552 1.00 0.00 H new ATOM 529 N CYS A 45 -5.473 -5.865 2.149 1.00 0.00 N ATOM 530 CA CYS A 45 -4.439 -6.303 1.259 1.00 0.00 C ATOM 531 C CYS A 45 -3.790 -7.551 1.791 1.00 0.00 C ATOM 532 O CYS A 45 -4.120 -8.030 2.870 1.00 0.00 O ATOM 533 CB CYS A 45 -3.379 -5.228 1.118 1.00 0.00 C ATOM 534 SG CYS A 45 -3.998 -3.661 0.554 1.00 0.00 S ATOM 0 H CYS A 45 -5.173 -5.164 2.826 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.890 -6.507 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.891 -5.087 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.616 -5.576 0.422 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.048 -2.775 0.607 1.00 0.00 H new ATOM 539 N HIS A 46 -2.867 -8.069 1.040 1.00 0.00 N ATOM 540 CA HIS A 46 -2.110 -9.222 1.448 1.00 0.00 C ATOM 541 C HIS A 46 -0.657 -8.837 1.501 1.00 0.00 C ATOM 542 O HIS A 46 0.240 -9.673 1.412 1.00 0.00 O ATOM 543 CB HIS A 46 -2.353 -10.411 0.506 1.00 0.00 C ATOM 544 CG HIS A 46 -3.732 -10.994 0.629 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.034 -12.051 1.453 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.900 -10.646 0.033 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.321 -12.325 1.357 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.867 -11.487 0.503 1.00 0.00 N ATOM 0 H HIS A 46 -2.613 -7.705 0.122 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.433 -9.547 2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.193 -10.089 -0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.618 -11.188 0.715 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.039 -9.849 -0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.840 -13.107 1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.851 -11.469 0.236 1.00 0.00 H new ATOM 557 N CYS A 47 -0.443 -7.542 1.682 1.00 0.00 N ATOM 558 CA CYS A 47 0.878 -6.983 1.789 1.00 0.00 C ATOM 559 C CYS A 47 1.515 -7.369 3.112 1.00 0.00 C ATOM 560 O CYS A 47 0.838 -7.436 4.147 1.00 0.00 O ATOM 561 CB CYS A 47 0.865 -5.453 1.578 1.00 0.00 C ATOM 562 SG CYS A 47 -0.293 -4.516 2.619 1.00 0.00 S ATOM 0 H CYS A 47 -1.192 -6.853 1.758 1.00 0.00 H new ATOM 0 HA CYS A 47 1.491 -7.403 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.871 -5.073 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.628 -5.252 0.533 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.546 -3.369 2.062 1.00 0.00 H new ATOM 567 N VAL A 48 2.788 -7.642 3.060 1.00 0.00 N ATOM 568 CA VAL A 48 3.547 -8.103 4.203 1.00 0.00 C ATOM 569 C VAL A 48 4.635 -7.096 4.483 1.00 0.00 C ATOM 570 O VAL A 48 5.547 -6.914 3.663 1.00 0.00 O ATOM 571 CB VAL A 48 4.211 -9.478 3.921 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.900 -10.023 5.162 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.207 -10.477 3.377 1.00 0.00 C ATOM 0 H VAL A 48 3.344 -7.551 2.209 1.00 0.00 H new ATOM 0 HA VAL A 48 2.872 -8.212 5.052 1.00 0.00 H new ATOM 0 HB VAL A 48 4.972 -9.321 3.156 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.355 -10.986 4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.672 -9.325 5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.167 -10.149 5.959 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.705 -11.429 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.408 -10.622 4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.786 -10.099 2.445 1.00 0.00 H new ATOM 583 N GLY A 49 4.545 -6.440 5.606 1.00 0.00 N ATOM 584 CA GLY A 49 5.498 -5.424 5.924 1.00 0.00 C ATOM 585 C GLY A 49 5.118 -4.167 5.211 1.00 0.00 C ATOM 586 O GLY A 49 5.922 -3.559 4.510 1.00 0.00 O ATOM 0 H GLY A 49 3.824 -6.592 6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.524 -5.254 7.000 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.498 -5.739 5.627 1.00 0.00 H new ATOM 590 N CYS A 50 3.896 -3.787 5.395 1.00 0.00 N ATOM 591 CA CYS A 50 3.310 -2.676 4.738 1.00 0.00 C ATOM 592 C CYS A 50 3.670 -1.376 5.397 1.00 0.00 C ATOM 593 O CYS A 50 3.374 -1.160 6.574 1.00 0.00 O ATOM 594 CB CYS A 50 1.794 -2.834 4.733 1.00 0.00 C ATOM 595 SG CYS A 50 0.896 -1.351 4.246 1.00 0.00 S ATOM 0 H CYS A 50 3.258 -4.264 6.033 1.00 0.00 H new ATOM 0 HA CYS A 50 3.697 -2.652 3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.527 -3.645 4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.468 -3.131 5.730 1.00 0.00 H new ATOM 0 HG CYS A 50 0.228 -1.587 3.156 1.00 0.00 H new ATOM 600 N LYS A 51 4.346 -0.534 4.669 1.00 0.00 N ATOM 601 CA LYS A 51 4.536 0.815 5.105 1.00 0.00 C ATOM 602 C LYS A 51 3.812 1.661 4.112 1.00 0.00 C ATOM 603 O LYS A 51 4.329 1.942 3.040 1.00 0.00 O ATOM 604 CB LYS A 51 6.029 1.255 5.161 1.00 0.00 C ATOM 605 CG LYS A 51 6.947 0.422 6.058 1.00 0.00 C ATOM 606 CD LYS A 51 7.291 -0.909 5.418 1.00 0.00 C ATOM 607 CE LYS A 51 8.129 -1.781 6.315 1.00 0.00 C ATOM 608 NZ LYS A 51 8.459 -3.060 5.653 1.00 0.00 N ATOM 0 H LYS A 51 4.774 -0.760 3.771 1.00 0.00 H new ATOM 0 HA LYS A 51 4.164 0.917 6.125 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.430 1.235 4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.068 2.291 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.863 0.978 6.259 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.461 0.250 7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.371 -1.434 5.163 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.826 -0.732 4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.047 -1.258 6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.592 -1.976 7.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.777 -3.748 6.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.615 -3.428 5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.217 -2.906 4.958 1.00 0.00 H new ATOM 622 N ASN A 52 2.593 1.965 4.414 1.00 0.00 N ATOM 623 CA ASN A 52 1.805 2.810 3.565 1.00 0.00 C ATOM 624 C ASN A 52 1.577 4.129 4.281 1.00 0.00 C ATOM 625 O ASN A 52 1.067 4.135 5.401 1.00 0.00 O ATOM 626 CB ASN A 52 0.453 2.143 3.225 1.00 0.00 C ATOM 627 CG ASN A 52 -0.316 2.849 2.103 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.142 4.032 1.844 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.190 2.136 1.456 1.00 0.00 N ATOM 0 H ASN A 52 2.112 1.638 5.252 1.00 0.00 H new ATOM 0 HA ASN A 52 2.334 2.979 2.627 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.631 1.107 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.167 2.121 4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.748 2.561 0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.318 1.151 1.689 1.00 0.00 H new ATOM 636 N PRO A 53 2.002 5.255 3.695 1.00 0.00 N ATOM 637 CA PRO A 53 1.734 6.590 4.252 1.00 0.00 C ATOM 638 C PRO A 53 0.240 6.948 4.218 1.00 0.00 C ATOM 639 O PRO A 53 -0.203 7.874 4.899 1.00 0.00 O ATOM 640 CB PRO A 53 2.504 7.539 3.329 1.00 0.00 C ATOM 641 CG PRO A 53 3.477 6.681 2.608 1.00 0.00 C ATOM 642 CD PRO A 53 2.848 5.327 2.495 1.00 0.00 C ATOM 0 HA PRO A 53 2.034 6.647 5.298 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.832 8.042 2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.012 8.316 3.900 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.698 7.089 1.622 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.421 6.626 3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.262 5.229 1.581 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.596 4.534 2.480 1.00 0.00 H new ATOM 650 N HIS A 54 -0.532 6.222 3.432 1.00 0.00 N ATOM 651 CA HIS A 54 -1.946 6.494 3.317 1.00 0.00 C ATOM 652 C HIS A 54 -2.696 5.869 4.444 1.00 0.00 C ATOM 653 O HIS A 54 -3.097 4.704 4.398 1.00 0.00 O ATOM 654 CB HIS A 54 -2.538 6.089 1.968 1.00 0.00 C ATOM 655 CG HIS A 54 -1.962 6.846 0.829 1.00 0.00 C ATOM 656 ND1 HIS A 54 -0.949 6.542 -0.003 1.00 0.00 N flip ATOM 657 CD2 HIS A 54 -2.406 8.085 0.450 1.00 0.00 C flip ATOM 658 CE1 HIS A 54 -0.806 7.594 -0.861 1.00 0.00 C flip ATOM 659 NE2 HIS A 54 -1.700 8.512 -0.561 1.00 0.00 N flip ATOM 0 H HIS A 54 -0.201 5.441 2.866 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.056 7.577 3.376 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.371 5.024 1.810 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.617 6.243 1.990 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -3.216 8.626 0.916 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.078 7.662 -1.656 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.821 9.406 -1.038 1.00 0.00 H new