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 -47:sc= 1.18 USER MOD Set 1.2: A 16 CYS SG : rot 98:sc= 0.327 USER MOD Set 1.3: A 28 CYS SG : rot -24:sc= 0.253 USER MOD Set 1.4: A 33 CYS SG : rot 92:sc= -0.972 USER MOD Set 1.5: A 35 CYS SG : rot 122:sc= 0.886 USER MOD Set 1.6: A 42 CYS SG : rot -31:sc= 1.16 USER MOD Set 1.7: A 45 CYS SG : rot 175:sc= -2.12! USER MOD Set 1.8: A 47 CYS SG : rot -162:sc= -2.03! USER MOD Set 1.9: A 50 CYS SG : rot 117:sc= 0.292 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -18:sc= 0.288 USER MOD Single : A 27 THR OG1 : rot 157:sc= 1.43 USER MOD Single : A 30 ASN : amide:sc= 1.82 K(o=1.8,f=-7.4!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0466 (180deg=-0.354) USER MOD Single : A 38 SER OG : rot 113:sc= 0.366 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN :FLIP amide:sc= -0.177 F(o=-1.5!,f=-0.18) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0422 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= -0.0833 (180deg=-0.327) USER MOD Single : A 52 ASN : amide:sc= 0.0151 K(o=0.015,f=-4.7!) USER MOD Single : A 54 HIS : no HD1:sc= -0.0816 X(o=-0.082,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.810 -1.485 -3.980 1.00 0.00 N ATOM 65 CA PRO A 12 -6.929 -2.513 -4.495 1.00 0.00 C ATOM 66 C PRO A 12 -6.204 -3.258 -3.395 1.00 0.00 C ATOM 67 O PRO A 12 -5.754 -2.667 -2.404 1.00 0.00 O ATOM 68 CB PRO A 12 -5.908 -1.770 -5.357 1.00 0.00 C ATOM 69 CG PRO A 12 -6.471 -0.409 -5.566 1.00 0.00 C ATOM 70 CD PRO A 12 -7.391 -0.142 -4.418 1.00 0.00 C ATOM 0 HA PRO A 12 -7.501 -3.260 -5.046 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.939 -1.721 -4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.754 -2.280 -6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.677 0.336 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.008 -0.354 -6.513 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.885 0.399 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.245 0.463 -4.723 1.00 0.00 H new ATOM 78 N LYS A 13 -6.081 -4.526 -3.577 1.00 0.00 N ATOM 79 CA LYS A 13 -5.398 -5.347 -2.646 1.00 0.00 C ATOM 80 C LYS A 13 -4.061 -5.758 -3.207 1.00 0.00 C ATOM 81 O LYS A 13 -3.973 -6.524 -4.161 1.00 0.00 O ATOM 82 CB LYS A 13 -6.243 -6.545 -2.211 1.00 0.00 C ATOM 83 CG LYS A 13 -6.870 -7.336 -3.354 1.00 0.00 C ATOM 84 CD LYS A 13 -7.697 -8.502 -2.847 1.00 0.00 C ATOM 85 CE LYS A 13 -8.348 -9.238 -4.002 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.137 -10.409 -3.568 1.00 0.00 N ATOM 0 H LYS A 13 -6.456 -5.025 -4.384 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.219 -4.768 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.619 -7.217 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.038 -6.191 -1.554 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.500 -6.676 -3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.085 -7.707 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.063 -9.187 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.463 -8.140 -2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.997 -8.550 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.576 -9.565 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.558 -10.872 -4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.517 -11.082 -3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.893 -10.099 -2.925 1.00 0.00 H new ATOM 100 N CYS A 14 -3.037 -5.217 -2.636 1.00 0.00 N ATOM 101 CA CYS A 14 -1.690 -5.476 -3.076 1.00 0.00 C ATOM 102 C CYS A 14 -1.099 -6.626 -2.278 1.00 0.00 C ATOM 103 O CYS A 14 -1.541 -6.900 -1.144 1.00 0.00 O ATOM 104 CB CYS A 14 -0.826 -4.221 -2.937 1.00 0.00 C ATOM 105 SG CYS A 14 -0.709 -3.582 -1.258 1.00 0.00 S ATOM 0 H CYS A 14 -3.103 -4.577 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.711 -5.754 -4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.178 -4.444 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.232 -3.442 -3.582 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.895 -3.534 -0.728 1.00 0.00 H new ATOM 110 N ARG A 15 -0.124 -7.295 -2.853 1.00 0.00 N ATOM 111 CA ARG A 15 0.517 -8.441 -2.216 1.00 0.00 C ATOM 112 C ARG A 15 1.988 -8.134 -1.935 1.00 0.00 C ATOM 113 O ARG A 15 2.851 -9.026 -1.918 1.00 0.00 O ATOM 114 CB ARG A 15 0.353 -9.683 -3.102 1.00 0.00 C ATOM 115 CG ARG A 15 -1.108 -10.040 -3.350 1.00 0.00 C ATOM 116 CD ARG A 15 -1.286 -11.298 -4.181 1.00 0.00 C ATOM 117 NE ARG A 15 -2.702 -11.484 -4.530 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.271 -12.598 -5.004 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.590 -13.733 -5.091 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.547 -12.567 -5.362 1.00 0.00 N ATOM 0 H ARG A 15 0.251 -7.066 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 15 0.037 -8.645 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.848 -9.510 -4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.855 -10.529 -2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.610 -10.172 -2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.598 -9.207 -3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.687 -11.230 -5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.925 -12.163 -3.625 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.315 -10.679 -4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.615 -13.767 -4.794 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.041 -14.572 -5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.080 -11.702 -5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.995 -13.408 -5.725 1.00 0.00 H new ATOM 134 N CYS A 16 2.243 -6.856 -1.671 1.00 0.00 N ATOM 135 CA CYS A 16 3.577 -6.343 -1.352 1.00 0.00 C ATOM 136 C CYS A 16 4.115 -7.041 -0.099 1.00 0.00 C ATOM 137 O CYS A 16 3.586 -6.872 0.985 1.00 0.00 O ATOM 138 CB CYS A 16 3.507 -4.828 -1.099 1.00 0.00 C ATOM 139 SG CYS A 16 2.839 -3.854 -2.465 1.00 0.00 S ATOM 0 H CYS A 16 1.521 -6.136 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 16 4.242 -6.540 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.896 -4.651 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.510 -4.466 -0.872 1.00 0.00 H new ATOM 0 HG CYS A 16 1.580 -3.611 -2.250 1.00 0.00 H new ATOM 144 N GLY A 17 5.123 -7.837 -0.257 1.00 0.00 N ATOM 145 CA GLY A 17 5.656 -8.570 0.868 1.00 0.00 C ATOM 146 C GLY A 17 5.709 -10.027 0.550 1.00 0.00 C ATOM 147 O GLY A 17 6.659 -10.725 0.919 1.00 0.00 O ATOM 0 H GLY A 17 5.598 -8.002 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.655 -8.206 1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.035 -8.404 1.748 1.00 0.00 H new ATOM 257 N THR A 26 10.067 0.113 1.560 1.00 0.00 N ATOM 258 CA THR A 26 9.323 0.964 0.662 1.00 0.00 C ATOM 259 C THR A 26 8.317 0.157 -0.161 1.00 0.00 C ATOM 260 O THR A 26 7.879 0.601 -1.214 1.00 0.00 O ATOM 261 CB THR A 26 10.285 1.734 -0.285 1.00 0.00 C ATOM 262 OG1 THR A 26 11.330 0.857 -0.757 1.00 0.00 O ATOM 263 CG2 THR A 26 10.892 2.952 0.399 1.00 0.00 C ATOM 0 HA THR A 26 8.772 1.682 1.269 1.00 0.00 H new ATOM 0 HB THR A 26 9.700 2.086 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.382 0.068 -0.178 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.559 3.464 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.097 3.631 0.706 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.456 2.634 1.276 1.00 0.00 H new ATOM 271 N THR A 27 7.898 -0.986 0.386 1.00 0.00 N ATOM 272 CA THR A 27 7.003 -1.944 -0.272 1.00 0.00 C ATOM 273 C THR A 27 5.729 -1.263 -0.802 1.00 0.00 C ATOM 274 O THR A 27 5.491 -1.198 -2.005 1.00 0.00 O ATOM 275 CB THR A 27 6.585 -2.963 0.793 1.00 0.00 C ATOM 276 OG1 THR A 27 7.244 -2.599 2.036 1.00 0.00 O ATOM 277 CG2 THR A 27 6.959 -4.381 0.402 1.00 0.00 C ATOM 0 H THR A 27 8.178 -1.280 1.322 1.00 0.00 H new ATOM 0 HA THR A 27 7.521 -2.399 -1.116 1.00 0.00 H new ATOM 0 HB THR A 27 5.501 -2.942 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.742 -2.967 2.793 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.644 -5.070 1.186 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.463 -4.643 -0.533 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.039 -4.450 0.271 1.00 0.00 H new ATOM 285 N CYS A 28 4.936 -0.772 0.120 1.00 0.00 N ATOM 286 CA CYS A 28 3.718 -0.046 -0.177 1.00 0.00 C ATOM 287 C CYS A 28 3.960 1.453 -0.335 1.00 0.00 C ATOM 288 O CYS A 28 3.060 2.200 -0.648 1.00 0.00 O ATOM 289 CB CYS A 28 2.628 -0.366 0.846 1.00 0.00 C ATOM 290 SG CYS A 28 2.074 -2.085 0.769 1.00 0.00 S ATOM 0 H CYS A 28 5.120 -0.866 1.119 1.00 0.00 H new ATOM 0 HA CYS A 28 3.358 -0.388 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.003 -0.155 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.776 0.293 0.680 1.00 0.00 H new ATOM 0 HG CYS A 28 2.313 -2.565 -0.415 1.00 0.00 H new ATOM 295 N ARG A 29 5.183 1.869 -0.094 1.00 0.00 N ATOM 296 CA ARG A 29 5.540 3.283 -0.063 1.00 0.00 C ATOM 297 C ARG A 29 6.079 3.764 -1.427 1.00 0.00 C ATOM 298 O ARG A 29 6.506 4.909 -1.574 1.00 0.00 O ATOM 299 CB ARG A 29 6.580 3.507 1.061 1.00 0.00 C ATOM 300 CG ARG A 29 6.988 4.952 1.327 1.00 0.00 C ATOM 301 CD ARG A 29 8.010 5.029 2.445 1.00 0.00 C ATOM 302 NE ARG A 29 8.530 6.390 2.650 1.00 0.00 N ATOM 303 CZ ARG A 29 9.312 6.763 3.674 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.600 5.908 4.633 1.00 0.00 N ATOM 305 NH2 ARG A 29 9.796 7.998 3.734 1.00 0.00 N ATOM 0 H ARG A 29 5.965 1.240 0.087 1.00 0.00 H new ATOM 0 HA ARG A 29 4.647 3.873 0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.180 3.089 1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.477 2.938 0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.403 5.390 0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.109 5.539 1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.556 4.675 3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.839 4.358 2.220 1.00 0.00 H new ATOM 0 HE ARG A 29 8.278 7.101 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.228 4.959 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.195 6.195 5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.574 8.669 2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.390 8.276 4.515 1.00 0.00 H new ATOM 319 N ASN A 30 6.038 2.919 -2.425 1.00 0.00 N ATOM 320 CA ASN A 30 6.554 3.323 -3.729 1.00 0.00 C ATOM 321 C ASN A 30 5.444 3.285 -4.776 1.00 0.00 C ATOM 322 O ASN A 30 4.384 2.689 -4.548 1.00 0.00 O ATOM 323 CB ASN A 30 7.763 2.479 -4.171 1.00 0.00 C ATOM 324 CG ASN A 30 7.397 1.116 -4.721 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.185 0.969 -5.906 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.331 0.130 -3.889 1.00 0.00 N ATOM 0 H ASN A 30 5.666 1.971 -2.375 1.00 0.00 H new ATOM 0 HA ASN A 30 6.910 4.349 -3.633 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.318 3.029 -4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.432 2.348 -3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.095 -0.804 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.515 0.286 -2.898 1.00 0.00 H new ATOM 333 N SER A 31 5.710 3.874 -5.926 1.00 0.00 N ATOM 334 CA SER A 31 4.726 4.057 -6.987 1.00 0.00 C ATOM 335 C SER A 31 4.255 2.747 -7.659 1.00 0.00 C ATOM 336 O SER A 31 3.307 2.763 -8.452 1.00 0.00 O ATOM 337 CB SER A 31 5.304 4.996 -8.030 1.00 0.00 C ATOM 338 OG SER A 31 5.773 6.197 -7.420 1.00 0.00 O ATOM 0 H SER A 31 6.631 4.247 -6.158 1.00 0.00 H new ATOM 0 HA SER A 31 3.836 4.477 -6.519 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.123 4.505 -8.555 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.544 5.233 -8.775 1.00 0.00 H new ATOM 0 HG SER A 31 6.144 6.790 -8.107 1.00 0.00 H new ATOM 344 N ARG A 32 4.901 1.632 -7.365 1.00 0.00 N ATOM 345 CA ARG A 32 4.495 0.362 -7.943 1.00 0.00 C ATOM 346 C ARG A 32 3.420 -0.297 -7.097 1.00 0.00 C ATOM 347 O ARG A 32 2.893 -1.367 -7.451 1.00 0.00 O ATOM 348 CB ARG A 32 5.687 -0.579 -8.136 1.00 0.00 C ATOM 349 CG ARG A 32 6.730 -0.074 -9.129 1.00 0.00 C ATOM 350 CD ARG A 32 6.163 0.038 -10.542 1.00 0.00 C ATOM 351 NE ARG A 32 5.678 -1.255 -11.029 1.00 0.00 N ATOM 352 CZ ARG A 32 4.989 -1.465 -12.153 1.00 0.00 C ATOM 353 NH1 ARG A 32 4.739 -0.461 -12.988 1.00 0.00 N ATOM 354 NH2 ARG A 32 4.587 -2.693 -12.444 1.00 0.00 N ATOM 0 H ARG A 32 5.702 1.579 -6.735 1.00 0.00 H new ATOM 0 HA ARG A 32 4.079 0.570 -8.929 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.168 -0.740 -7.171 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.319 -1.548 -8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.096 0.901 -8.806 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.585 -0.750 -9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.347 0.761 -10.552 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.932 0.416 -11.215 1.00 0.00 H new ATOM 0 HE ARG A 32 5.886 -2.072 -10.455 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.074 0.478 -12.772 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.212 -0.629 -13.845 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.805 -3.464 -11.813 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.060 -2.868 -13.299 1.00 0.00 H new ATOM 368 N CYS A 33 3.101 0.315 -5.977 1.00 0.00 N ATOM 369 CA CYS A 33 2.051 -0.174 -5.148 1.00 0.00 C ATOM 370 C CYS A 33 0.757 0.478 -5.608 1.00 0.00 C ATOM 371 O CYS A 33 0.639 1.715 -5.590 1.00 0.00 O ATOM 372 CB CYS A 33 2.326 0.132 -3.670 1.00 0.00 C ATOM 373 SG CYS A 33 1.088 -0.526 -2.521 1.00 0.00 S ATOM 0 H CYS A 33 3.563 1.155 -5.629 1.00 0.00 H new ATOM 0 HA CYS A 33 1.978 -1.258 -5.236 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.302 -0.274 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.384 1.213 -3.541 1.00 0.00 H new ATOM 0 HG CYS A 33 1.450 -1.710 -2.124 1.00 0.00 H new ATOM 378 N PRO A 34 -0.244 -0.338 -6.028 1.00 0.00 N ATOM 379 CA PRO A 34 -1.514 0.166 -6.578 1.00 0.00 C ATOM 380 C PRO A 34 -2.319 0.966 -5.561 1.00 0.00 C ATOM 381 O PRO A 34 -3.244 1.690 -5.909 1.00 0.00 O ATOM 382 CB PRO A 34 -2.273 -1.107 -6.989 1.00 0.00 C ATOM 383 CG PRO A 34 -1.644 -2.206 -6.205 1.00 0.00 C ATOM 384 CD PRO A 34 -0.205 -1.818 -6.015 1.00 0.00 C ATOM 0 HA PRO A 34 -1.344 0.855 -7.405 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.336 -1.022 -6.764 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.187 -1.288 -8.060 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.143 -2.333 -5.244 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.724 -3.156 -6.734 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.194 -2.201 -5.076 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.426 -2.210 -6.813 1.00 0.00 H new ATOM 392 N CYS A 35 -1.957 0.828 -4.315 1.00 0.00 N ATOM 393 CA CYS A 35 -2.596 1.544 -3.251 1.00 0.00 C ATOM 394 C CYS A 35 -2.015 2.937 -3.133 1.00 0.00 C ATOM 395 O CYS A 35 -2.729 3.920 -3.286 1.00 0.00 O ATOM 396 CB CYS A 35 -2.420 0.788 -1.959 1.00 0.00 C ATOM 397 SG CYS A 35 -3.150 -0.846 -2.005 1.00 0.00 S ATOM 0 H CYS A 35 -1.205 0.211 -4.010 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.660 1.635 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.356 0.699 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.869 1.358 -1.146 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.236 -1.737 -1.759 1.00 0.00 H new ATOM 402 N TYR A 36 -0.708 2.991 -2.915 1.00 0.00 N ATOM 403 CA TYR A 36 0.062 4.231 -2.735 1.00 0.00 C ATOM 404 C TYR A 36 -0.239 5.269 -3.810 1.00 0.00 C ATOM 405 O TYR A 36 -0.740 6.361 -3.515 1.00 0.00 O ATOM 406 CB TYR A 36 1.565 3.896 -2.753 1.00 0.00 C ATOM 407 CG TYR A 36 2.513 5.092 -2.689 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.892 5.649 -1.479 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.031 5.650 -3.855 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.756 6.729 -1.432 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.893 6.721 -3.818 1.00 0.00 C ATOM 412 CZ TYR A 36 4.254 7.258 -2.606 1.00 0.00 C ATOM 413 OH TYR A 36 5.120 8.332 -2.564 1.00 0.00 O ATOM 0 H TYR A 36 -0.130 2.153 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.229 4.664 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.782 3.239 -1.911 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.782 3.333 -3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.508 5.234 -0.559 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.749 5.232 -4.810 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.039 7.156 -0.481 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.283 7.137 -4.735 1.00 0.00 H new ATOM 0 HH TYR A 36 5.377 8.581 -3.476 1.00 0.00 H new ATOM 423 N LYS A 37 0.016 4.900 -5.051 1.00 0.00 N ATOM 424 CA LYS A 37 -0.086 5.822 -6.167 1.00 0.00 C ATOM 425 C LYS A 37 -1.545 6.181 -6.482 1.00 0.00 C ATOM 426 O LYS A 37 -1.828 7.192 -7.122 1.00 0.00 O ATOM 427 CB LYS A 37 0.634 5.232 -7.382 1.00 0.00 C ATOM 428 CG LYS A 37 0.779 6.181 -8.560 1.00 0.00 C ATOM 429 CD LYS A 37 1.565 5.540 -9.690 1.00 0.00 C ATOM 430 CE LYS A 37 1.631 6.442 -10.909 1.00 0.00 C ATOM 431 NZ LYS A 37 0.287 6.711 -11.465 1.00 0.00 N ATOM 0 H LYS A 37 0.299 3.956 -5.314 1.00 0.00 H new ATOM 0 HA LYS A 37 0.401 6.758 -5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.627 4.903 -7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.093 4.345 -7.712 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.208 6.471 -8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.281 7.093 -8.236 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.575 5.315 -9.349 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.102 4.592 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.108 7.384 -10.639 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.254 5.976 -11.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.381 7.123 -12.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.248 5.821 -11.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.217 7.378 -10.847 1.00 0.00 H new ATOM 445 N SER A 38 -2.459 5.381 -6.001 1.00 0.00 N ATOM 446 CA SER A 38 -3.862 5.629 -6.237 1.00 0.00 C ATOM 447 C SER A 38 -4.531 6.204 -4.974 1.00 0.00 C ATOM 448 O SER A 38 -5.767 6.268 -4.878 1.00 0.00 O ATOM 449 CB SER A 38 -4.538 4.350 -6.696 1.00 0.00 C ATOM 450 OG SER A 38 -3.849 3.786 -7.810 1.00 0.00 O ATOM 0 H SER A 38 -2.260 4.551 -5.443 1.00 0.00 H new ATOM 0 HA SER A 38 -3.969 6.373 -7.027 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.563 3.632 -5.876 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.572 4.558 -6.969 1.00 0.00 H new ATOM 0 HG SER A 38 -3.438 2.937 -7.545 1.00 0.00 H new ATOM 456 N TYR A 39 -3.686 6.600 -4.002 1.00 0.00 N ATOM 457 CA TYR A 39 -4.112 7.279 -2.761 1.00 0.00 C ATOM 458 C TYR A 39 -5.010 6.399 -1.883 1.00 0.00 C ATOM 459 O TYR A 39 -5.806 6.906 -1.099 1.00 0.00 O ATOM 460 CB TYR A 39 -4.804 8.621 -3.093 1.00 0.00 C ATOM 461 CG TYR A 39 -3.918 9.576 -3.860 1.00 0.00 C ATOM 462 CD1 TYR A 39 -2.986 10.355 -3.203 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.994 9.675 -5.244 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.158 11.208 -3.892 1.00 0.00 C ATOM 465 CE2 TYR A 39 -3.163 10.523 -5.943 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.247 11.287 -5.259 1.00 0.00 C ATOM 467 OH TYR A 39 -1.401 12.130 -5.946 1.00 0.00 O ATOM 0 H TYR A 39 -2.678 6.456 -4.056 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.213 7.479 -2.179 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.704 8.424 -3.676 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.123 9.097 -2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.906 10.293 -2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.716 9.077 -5.780 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.440 11.814 -3.360 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.231 10.587 -7.019 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.589 12.071 -6.906 1.00 0.00 H new ATOM 477 N ASN A 40 -4.834 5.096 -1.973 1.00 0.00 N ATOM 478 CA ASN A 40 -5.654 4.172 -1.196 1.00 0.00 C ATOM 479 C ASN A 40 -4.918 3.694 0.023 1.00 0.00 C ATOM 480 O ASN A 40 -3.684 3.837 0.138 1.00 0.00 O ATOM 481 CB ASN A 40 -6.092 2.922 -1.985 1.00 0.00 C ATOM 482 CG ASN A 40 -6.984 3.186 -3.172 1.00 0.00 C ATOM 483 OD1 ASN A 40 -6.405 3.218 -4.335 1.00 0.00 O flip ATOM 484 ND2 ASN A 40 -8.195 3.282 -3.045 1.00 0.00 N flip ATOM 0 H ASN A 40 -4.138 4.650 -2.570 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.541 4.745 -0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.200 2.401 -2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.611 2.247 -1.305 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.614 3.253 -2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -8.787 3.391 -3.868 1.00 0.00 H new ATOM 491 N SER A 41 -5.660 3.111 0.903 1.00 0.00 N ATOM 492 CA SER A 41 -5.153 2.533 2.098 1.00 0.00 C ATOM 493 C SER A 41 -5.063 1.015 1.931 1.00 0.00 C ATOM 494 O SER A 41 -5.842 0.412 1.176 1.00 0.00 O ATOM 495 CB SER A 41 -6.094 2.903 3.235 1.00 0.00 C ATOM 496 OG SER A 41 -7.460 2.733 2.827 1.00 0.00 O ATOM 0 H SER A 41 -6.671 3.022 0.805 1.00 0.00 H new ATOM 0 HA SER A 41 -4.153 2.906 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.887 2.280 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.923 3.937 3.536 1.00 0.00 H new ATOM 0 HG SER A 41 -8.055 2.973 3.568 1.00 0.00 H new ATOM 502 N CYS A 42 -4.134 0.396 2.617 1.00 0.00 N ATOM 503 CA CYS A 42 -3.965 -1.022 2.546 1.00 0.00 C ATOM 504 C CYS A 42 -4.846 -1.705 3.539 1.00 0.00 C ATOM 505 O CYS A 42 -4.401 -2.161 4.601 1.00 0.00 O ATOM 506 CB CYS A 42 -2.514 -1.461 2.698 1.00 0.00 C ATOM 507 SG CYS A 42 -1.467 -0.989 1.325 1.00 0.00 S ATOM 0 H CYS A 42 -3.477 0.867 3.239 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.265 -1.325 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.109 -1.033 3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.482 -2.545 2.811 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.172 -0.957 0.233 1.00 0.00 H new ATOM 512 N ALA A 43 -6.094 -1.665 3.239 1.00 0.00 N ATOM 513 CA ALA A 43 -7.102 -2.313 4.011 1.00 0.00 C ATOM 514 C ALA A 43 -7.737 -3.389 3.158 1.00 0.00 C ATOM 515 O ALA A 43 -8.448 -3.090 2.193 1.00 0.00 O ATOM 516 CB ALA A 43 -8.134 -1.304 4.495 1.00 0.00 C ATOM 0 H ALA A 43 -6.457 -1.167 2.426 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.662 -2.770 4.897 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.896 -1.816 5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.645 -0.551 5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.601 -0.821 3.637 1.00 0.00 H new ATOM 522 N GLY A 44 -7.449 -4.622 3.485 1.00 0.00 N ATOM 523 CA GLY A 44 -7.930 -5.728 2.696 1.00 0.00 C ATOM 524 C GLY A 44 -6.829 -6.303 1.838 1.00 0.00 C ATOM 525 O GLY A 44 -7.043 -7.225 1.053 1.00 0.00 O ATOM 0 H GLY A 44 -6.884 -4.886 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.325 -6.503 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.753 -5.396 2.063 1.00 0.00 H new ATOM 529 N CYS A 45 -5.645 -5.759 2.002 1.00 0.00 N ATOM 530 CA CYS A 45 -4.487 -6.177 1.246 1.00 0.00 C ATOM 531 C CYS A 45 -3.810 -7.349 1.925 1.00 0.00 C ATOM 532 O CYS A 45 -4.026 -7.604 3.106 1.00 0.00 O ATOM 533 CB CYS A 45 -3.483 -5.037 1.137 1.00 0.00 C ATOM 534 SG CYS A 45 -4.107 -3.544 0.359 1.00 0.00 S ATOM 0 H CYS A 45 -5.457 -5.009 2.668 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.824 -6.469 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.131 -4.787 2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.618 -5.388 0.573 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.203 -2.612 0.421 1.00 0.00 H new ATOM 539 N HIS A 46 -2.971 -8.025 1.194 1.00 0.00 N ATOM 540 CA HIS A 46 -2.211 -9.149 1.720 1.00 0.00 C ATOM 541 C HIS A 46 -0.760 -8.774 1.774 1.00 0.00 C ATOM 542 O HIS A 46 0.123 -9.612 1.664 1.00 0.00 O ATOM 543 CB HIS A 46 -2.419 -10.414 0.881 1.00 0.00 C ATOM 544 CG HIS A 46 -3.714 -11.113 1.149 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.783 -12.351 1.732 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.986 -10.749 0.898 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.035 -12.719 1.829 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.788 -11.763 1.328 1.00 0.00 N ATOM 0 H HIS A 46 -2.786 -7.821 0.212 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.567 -9.376 2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.372 -10.149 -0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.598 -11.105 1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.310 -9.826 0.441 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.390 -13.649 2.249 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.806 -11.779 1.271 1.00 0.00 H new ATOM 557 N CYS A 47 -0.530 -7.497 1.950 1.00 0.00 N ATOM 558 CA CYS A 47 0.794 -6.975 2.057 1.00 0.00 C ATOM 559 C CYS A 47 1.355 -7.203 3.444 1.00 0.00 C ATOM 560 O CYS A 47 0.705 -6.924 4.460 1.00 0.00 O ATOM 561 CB CYS A 47 0.857 -5.498 1.652 1.00 0.00 C ATOM 562 SG CYS A 47 -0.355 -4.422 2.441 1.00 0.00 S ATOM 0 H CYS A 47 -1.265 -6.793 2.022 1.00 0.00 H new ATOM 0 HA CYS A 47 1.423 -7.520 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.854 -5.120 1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.728 -5.430 0.572 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.465 -3.320 1.760 1.00 0.00 H new ATOM 567 N VAL A 48 2.546 -7.709 3.466 1.00 0.00 N ATOM 568 CA VAL A 48 3.243 -8.050 4.680 1.00 0.00 C ATOM 569 C VAL A 48 4.489 -7.198 4.738 1.00 0.00 C ATOM 570 O VAL A 48 5.381 -7.329 3.894 1.00 0.00 O ATOM 571 CB VAL A 48 3.641 -9.554 4.711 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.310 -9.913 6.031 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.433 -10.451 4.455 1.00 0.00 C ATOM 0 H VAL A 48 3.082 -7.905 2.620 1.00 0.00 H new ATOM 0 HA VAL A 48 2.592 -7.869 5.535 1.00 0.00 H new ATOM 0 HB VAL A 48 4.359 -9.723 3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.578 -10.969 6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.209 -9.311 6.159 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.622 -9.716 6.853 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.743 -11.496 4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.680 -10.275 5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.012 -10.224 3.476 1.00 0.00 H new ATOM 583 N GLY A 49 4.559 -6.346 5.717 1.00 0.00 N ATOM 584 CA GLY A 49 5.629 -5.390 5.778 1.00 0.00 C ATOM 585 C GLY A 49 5.197 -4.161 5.036 1.00 0.00 C ATOM 586 O GLY A 49 5.961 -3.562 4.262 1.00 0.00 O ATOM 0 H GLY A 49 3.890 -6.292 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.863 -5.146 6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.535 -5.804 5.335 1.00 0.00 H new ATOM 590 N CYS A 50 3.951 -3.807 5.254 1.00 0.00 N ATOM 591 CA CYS A 50 3.317 -2.717 4.601 1.00 0.00 C ATOM 592 C CYS A 50 3.674 -1.419 5.248 1.00 0.00 C ATOM 593 O CYS A 50 3.258 -1.138 6.361 1.00 0.00 O ATOM 594 CB CYS A 50 1.794 -2.890 4.647 1.00 0.00 C ATOM 595 SG CYS A 50 0.856 -1.394 4.219 1.00 0.00 S ATOM 0 H CYS A 50 3.344 -4.294 5.914 1.00 0.00 H new ATOM 0 HA CYS A 50 3.662 -2.704 3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.511 -3.690 3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.507 -3.210 5.649 1.00 0.00 H new ATOM 0 HG CYS A 50 0.153 -1.614 3.148 1.00 0.00 H new ATOM 600 N LYS A 51 4.443 -0.642 4.577 1.00 0.00 N ATOM 601 CA LYS A 51 4.667 0.681 5.023 1.00 0.00 C ATOM 602 C LYS A 51 3.999 1.567 4.027 1.00 0.00 C ATOM 603 O LYS A 51 4.550 1.851 2.971 1.00 0.00 O ATOM 604 CB LYS A 51 6.165 0.981 5.093 1.00 0.00 C ATOM 605 CG LYS A 51 6.908 0.087 6.057 1.00 0.00 C ATOM 606 CD LYS A 51 8.401 0.309 6.008 1.00 0.00 C ATOM 607 CE LYS A 51 9.138 -0.616 6.973 1.00 0.00 C ATOM 608 NZ LYS A 51 8.843 -2.052 6.726 1.00 0.00 N ATOM 0 H LYS A 51 4.927 -0.900 3.717 1.00 0.00 H new ATOM 0 HA LYS A 51 4.268 0.836 6.025 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.598 0.871 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.307 2.020 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.549 0.270 7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.690 -0.955 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.762 0.139 4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 51 8.624 1.347 6.256 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.211 -0.449 6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.861 -0.363 7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.533 -2.641 7.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.884 -2.272 7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.905 -2.249 5.707 1.00 0.00 H new ATOM 622 N ASN A 52 2.784 1.911 4.307 1.00 0.00 N ATOM 623 CA ASN A 52 2.045 2.790 3.443 1.00 0.00 C ATOM 624 C ASN A 52 1.831 4.092 4.145 1.00 0.00 C ATOM 625 O ASN A 52 1.218 4.120 5.196 1.00 0.00 O ATOM 626 CB ASN A 52 0.710 2.164 2.991 1.00 0.00 C ATOM 627 CG ASN A 52 -0.103 3.063 2.045 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.438 3.908 1.331 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.391 2.860 2.023 1.00 0.00 N ATOM 0 H ASN A 52 2.274 1.597 5.133 1.00 0.00 H new ATOM 0 HA ASN A 52 2.623 2.961 2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.913 1.216 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.108 1.938 3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.983 3.410 1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.806 2.151 2.628 1.00 0.00 H new ATOM 636 N PRO A 53 2.381 5.180 3.623 1.00 0.00 N ATOM 637 CA PRO A 53 2.202 6.509 4.214 1.00 0.00 C ATOM 638 C PRO A 53 0.813 7.105 3.940 1.00 0.00 C ATOM 639 O PRO A 53 0.517 8.209 4.356 1.00 0.00 O ATOM 640 CB PRO A 53 3.288 7.336 3.536 1.00 0.00 C ATOM 641 CG PRO A 53 3.490 6.682 2.217 1.00 0.00 C ATOM 642 CD PRO A 53 3.273 5.215 2.442 1.00 0.00 C ATOM 0 HA PRO A 53 2.276 6.484 5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.980 8.375 3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.207 7.339 4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.789 7.071 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.493 6.874 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.813 4.739 1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.211 4.694 2.631 1.00 0.00 H new ATOM 650 N HIS A 54 -0.030 6.367 3.249 1.00 0.00 N ATOM 651 CA HIS A 54 -1.374 6.841 2.958 1.00 0.00 C ATOM 652 C HIS A 54 -2.391 6.302 3.927 1.00 0.00 C ATOM 653 O HIS A 54 -2.885 5.180 3.767 1.00 0.00 O ATOM 654 CB HIS A 54 -1.828 6.518 1.537 1.00 0.00 C ATOM 655 CG HIS A 54 -1.123 7.271 0.473 1.00 0.00 C ATOM 656 ND1 HIS A 54 -1.626 8.415 -0.084 1.00 0.00 N ATOM 657 CD2 HIS A 54 0.043 7.035 -0.150 1.00 0.00 C ATOM 658 CE1 HIS A 54 -0.804 8.851 -0.999 1.00 0.00 C ATOM 659 NE2 HIS A 54 0.219 8.034 -1.062 1.00 0.00 N ATOM 0 H HIS A 54 0.186 5.441 2.879 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.314 7.924 3.063 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.690 5.451 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.896 6.719 1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.715 6.210 0.036 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.943 9.736 -1.603 1.00 0.00 H new ATOM 0 HE2 HIS A 54 1.017 8.130 -1.691 1.00 0.00 H new