USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=17 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 -43:sc= 0.789 USER MOD Set 1.2: A 16 CYS SG : rot 149:sc= 0.232 USER MOD Set 1.3: A 28 CYS SG : rot -148:sc= -0.427 USER MOD Set 1.4: A 33 CYS SG : rot 132:sc= 0.123 USER MOD Set 1.5: A 35 CYS SG : rot 121:sc= 0.841 USER MOD Set 1.6: A 42 CYS SG : rot -34:sc= 2.16 USER MOD Set 1.7: A 45 CYS SG : rot 173:sc= -1.15 USER MOD Set 1.8: A 47 CYS SG : rot -157:sc= -1.92! USER MOD Set 1.9: A 50 CYS SG : rot 129:sc= 0.195 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.25 K(o=2.1,f=-11!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -31:sc= 0.252 USER MOD Single : A 27 THR OG1 : rot 142:sc= 0.324 USER MOD Single : A 30 ASN : amide:sc= 1.72 K(o=1.7,f=-8.4!) 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+ -169:sc= -0.0218 (180deg=-0.182) USER MOD Single : A 38 SER OG : rot 89:sc= 0.00983 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.179 X(o=0.18,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0974 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 HIS : no HD1:sc= -0.89 K(o=-0.89,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.987 -0.447 -3.777 1.00 0.00 N ATOM 65 CA PRO A 12 -7.081 -1.349 -4.447 1.00 0.00 C ATOM 66 C PRO A 12 -6.446 -2.290 -3.432 1.00 0.00 C ATOM 67 O PRO A 12 -6.271 -1.937 -2.261 1.00 0.00 O ATOM 68 CB PRO A 12 -5.999 -0.434 -5.051 1.00 0.00 C ATOM 69 CG PRO A 12 -6.451 0.960 -4.787 1.00 0.00 C ATOM 70 CD PRO A 12 -7.441 0.888 -3.665 1.00 0.00 C ATOM 0 HA PRO A 12 -7.581 -1.960 -5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.028 -0.623 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.888 -0.613 -6.120 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.607 1.596 -4.518 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.906 1.394 -5.677 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.963 1.046 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.216 1.648 -3.765 1.00 0.00 H new ATOM 78 N LYS A 13 -6.109 -3.463 -3.859 1.00 0.00 N ATOM 79 CA LYS A 13 -5.496 -4.418 -2.992 1.00 0.00 C ATOM 80 C LYS A 13 -4.192 -4.862 -3.600 1.00 0.00 C ATOM 81 O LYS A 13 -4.073 -4.947 -4.825 1.00 0.00 O ATOM 82 CB LYS A 13 -6.450 -5.588 -2.705 1.00 0.00 C ATOM 83 CG LYS A 13 -6.913 -6.361 -3.937 1.00 0.00 C ATOM 84 CD LYS A 13 -8.053 -7.317 -3.607 1.00 0.00 C ATOM 85 CE LYS A 13 -9.323 -6.553 -3.225 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.450 -7.450 -2.906 1.00 0.00 N ATOM 0 H LYS A 13 -6.250 -3.787 -4.816 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.280 -3.963 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.956 -6.281 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.327 -5.203 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.237 -5.660 -4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.075 -6.923 -4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.255 -7.957 -4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.757 -7.970 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.115 -5.917 -2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.608 -5.895 -4.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.285 -6.883 -2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.669 -8.040 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.192 -8.061 -2.105 1.00 0.00 H new ATOM 100 N CYS A 14 -3.218 -5.106 -2.767 1.00 0.00 N ATOM 101 CA CYS A 14 -1.897 -5.438 -3.228 1.00 0.00 C ATOM 102 C CYS A 14 -1.350 -6.600 -2.433 1.00 0.00 C ATOM 103 O CYS A 14 -1.901 -6.962 -1.380 1.00 0.00 O ATOM 104 CB CYS A 14 -0.977 -4.228 -3.074 1.00 0.00 C ATOM 105 SG CYS A 14 -0.773 -3.677 -1.368 1.00 0.00 S ATOM 0 H CYS A 14 -3.316 -5.081 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.948 -5.719 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.002 -4.474 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.374 -3.404 -3.667 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.925 -3.694 -0.766 1.00 0.00 H new ATOM 110 N ARG A 15 -0.287 -7.172 -2.926 1.00 0.00 N ATOM 111 CA ARG A 15 0.374 -8.294 -2.291 1.00 0.00 C ATOM 112 C ARG A 15 1.845 -7.957 -2.103 1.00 0.00 C ATOM 113 O ARG A 15 2.704 -8.846 -2.149 1.00 0.00 O ATOM 114 CB ARG A 15 0.258 -9.535 -3.176 1.00 0.00 C ATOM 115 CG ARG A 15 -1.157 -9.940 -3.524 1.00 0.00 C ATOM 116 CD ARG A 15 -1.162 -11.192 -4.372 1.00 0.00 C ATOM 117 NE ARG A 15 -2.517 -11.587 -4.749 1.00 0.00 N ATOM 118 CZ ARG A 15 -2.931 -12.846 -4.905 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.085 -13.859 -4.748 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.191 -13.085 -5.239 1.00 0.00 N ATOM 0 H ARG A 15 0.157 -6.872 -3.794 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.095 -8.493 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.807 -9.356 -4.101 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.746 -10.369 -2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.726 -10.111 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.651 -9.130 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.569 -11.024 -5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.686 -12.005 -3.823 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.198 -10.844 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.111 -13.677 -4.506 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.410 -14.818 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.838 -12.309 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.513 -14.045 -5.360 1.00 0.00 H new ATOM 134 N CYS A 16 2.118 -6.669 -1.885 1.00 0.00 N ATOM 135 CA CYS A 16 3.479 -6.150 -1.700 1.00 0.00 C ATOM 136 C CYS A 16 4.178 -6.860 -0.547 1.00 0.00 C ATOM 137 O CYS A 16 3.840 -6.661 0.613 1.00 0.00 O ATOM 138 CB CYS A 16 3.455 -4.642 -1.430 1.00 0.00 C ATOM 139 SG CYS A 16 2.712 -3.648 -2.740 1.00 0.00 S ATOM 0 H CYS A 16 1.397 -5.950 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 16 4.031 -6.338 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.910 -4.462 -0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.477 -4.300 -1.270 1.00 0.00 H new ATOM 0 HG CYS A 16 2.143 -2.601 -2.220 1.00 0.00 H new ATOM 144 N GLY A 17 5.101 -7.709 -0.879 1.00 0.00 N ATOM 145 CA GLY A 17 5.817 -8.462 0.113 1.00 0.00 C ATOM 146 C GLY A 17 5.770 -9.913 -0.239 1.00 0.00 C ATOM 147 O GLY A 17 6.774 -10.615 -0.177 1.00 0.00 O ATOM 0 H GLY A 17 5.381 -7.902 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.851 -8.123 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.377 -8.300 1.097 1.00 0.00 H new ATOM 257 N THR A 26 9.837 0.892 2.032 1.00 0.00 N ATOM 258 CA THR A 26 9.319 1.225 0.738 1.00 0.00 C ATOM 259 C THR A 26 8.460 0.129 0.104 1.00 0.00 C ATOM 260 O THR A 26 8.125 0.231 -1.053 1.00 0.00 O ATOM 261 CB THR A 26 10.470 1.615 -0.204 1.00 0.00 C ATOM 262 OG1 THR A 26 11.503 0.619 -0.137 1.00 0.00 O ATOM 263 CG2 THR A 26 11.051 2.964 0.179 1.00 0.00 C ATOM 0 HA THR A 26 8.650 2.072 0.889 1.00 0.00 H new ATOM 0 HB THR A 26 10.077 1.680 -1.219 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.519 0.224 0.760 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.863 3.217 -0.502 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.274 3.726 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.433 2.919 1.199 1.00 0.00 H new ATOM 271 N THR A 27 8.059 -0.874 0.881 1.00 0.00 N ATOM 272 CA THR A 27 7.280 -1.992 0.370 1.00 0.00 C ATOM 273 C THR A 27 5.967 -1.489 -0.275 1.00 0.00 C ATOM 274 O THR A 27 5.762 -1.629 -1.472 1.00 0.00 O ATOM 275 CB THR A 27 6.953 -2.940 1.531 1.00 0.00 C ATOM 276 OG1 THR A 27 8.113 -3.053 2.373 1.00 0.00 O ATOM 277 CG2 THR A 27 6.583 -4.320 1.018 1.00 0.00 C ATOM 0 H THR A 27 8.265 -0.932 1.878 1.00 0.00 H new ATOM 0 HA THR A 27 7.860 -2.515 -0.390 1.00 0.00 H new ATOM 0 HB THR A 27 6.106 -2.537 2.086 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.834 -3.091 3.312 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.356 -4.973 1.861 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.709 -4.245 0.371 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.418 -4.734 0.453 1.00 0.00 H new ATOM 285 N CYS A 28 5.092 -0.922 0.527 1.00 0.00 N ATOM 286 CA CYS A 28 3.884 -0.301 0.016 1.00 0.00 C ATOM 287 C CYS A 28 4.062 1.169 -0.329 1.00 0.00 C ATOM 288 O CYS A 28 3.156 1.799 -0.843 1.00 0.00 O ATOM 289 CB CYS A 28 2.658 -0.571 0.891 1.00 0.00 C ATOM 290 SG CYS A 28 2.032 -2.264 0.720 1.00 0.00 S ATOM 0 H CYS A 28 5.193 -0.877 1.541 1.00 0.00 H new ATOM 0 HA CYS A 28 3.682 -0.795 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.914 -0.387 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.868 0.132 0.628 1.00 0.00 H new ATOM 0 HG CYS A 28 0.743 -2.269 0.891 1.00 0.00 H new ATOM 295 N ARG A 29 5.228 1.715 -0.028 1.00 0.00 N ATOM 296 CA ARG A 29 5.461 3.143 -0.218 1.00 0.00 C ATOM 297 C ARG A 29 6.103 3.429 -1.581 1.00 0.00 C ATOM 298 O ARG A 29 6.449 4.570 -1.892 1.00 0.00 O ATOM 299 CB ARG A 29 6.347 3.701 0.904 1.00 0.00 C ATOM 300 CG ARG A 29 6.265 5.212 1.064 1.00 0.00 C ATOM 301 CD ARG A 29 7.222 5.722 2.115 1.00 0.00 C ATOM 302 NE ARG A 29 8.612 5.716 1.648 1.00 0.00 N ATOM 303 CZ ARG A 29 9.689 5.925 2.416 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.560 6.046 3.738 1.00 0.00 N ATOM 305 NH2 ARG A 29 10.897 6.010 1.854 1.00 0.00 N ATOM 0 H ARG A 29 6.024 1.199 0.346 1.00 0.00 H new ATOM 0 HA ARG A 29 4.491 3.640 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.063 3.230 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.382 3.422 0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.486 5.690 0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.247 5.493 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.940 6.736 2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.138 5.105 3.010 1.00 0.00 H new ATOM 0 HE ARG A 29 8.772 5.538 0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.638 5.979 4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.384 6.205 4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.997 5.916 0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.720 6.169 2.435 1.00 0.00 H new ATOM 319 N ASN A 30 6.275 2.417 -2.386 1.00 0.00 N ATOM 320 CA ASN A 30 6.844 2.638 -3.699 1.00 0.00 C ATOM 321 C ASN A 30 5.733 2.557 -4.737 1.00 0.00 C ATOM 322 O ASN A 30 4.632 2.079 -4.438 1.00 0.00 O ATOM 323 CB ASN A 30 8.010 1.673 -4.033 1.00 0.00 C ATOM 324 CG ASN A 30 7.579 0.280 -4.431 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.343 0.028 -5.580 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.507 -0.623 -3.508 1.00 0.00 N ATOM 0 H ASN A 30 6.037 1.449 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 30 7.289 3.633 -3.711 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.599 2.102 -4.843 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.666 1.602 -3.165 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.244 -1.579 -3.749 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.713 -0.380 -2.539 1.00 0.00 H new ATOM 333 N SER A 31 6.016 2.983 -5.942 1.00 0.00 N ATOM 334 CA SER A 31 5.009 3.096 -6.981 1.00 0.00 C ATOM 335 C SER A 31 4.537 1.748 -7.578 1.00 0.00 C ATOM 336 O SER A 31 3.640 1.729 -8.427 1.00 0.00 O ATOM 337 CB SER A 31 5.483 4.062 -8.059 1.00 0.00 C ATOM 338 OG SER A 31 5.779 5.346 -7.491 1.00 0.00 O ATOM 0 H SER A 31 6.951 3.263 -6.237 1.00 0.00 H new ATOM 0 HA SER A 31 4.117 3.497 -6.500 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.371 3.662 -8.549 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.715 4.166 -8.825 1.00 0.00 H new ATOM 0 HG SER A 31 6.084 5.954 -8.197 1.00 0.00 H new ATOM 344 N ARG A 32 5.100 0.630 -7.125 1.00 0.00 N ATOM 345 CA ARG A 32 4.625 -0.682 -7.562 1.00 0.00 C ATOM 346 C ARG A 32 3.407 -1.075 -6.735 1.00 0.00 C ATOM 347 O ARG A 32 2.806 -2.120 -6.956 1.00 0.00 O ATOM 348 CB ARG A 32 5.700 -1.776 -7.415 1.00 0.00 C ATOM 349 CG ARG A 32 6.979 -1.557 -8.216 1.00 0.00 C ATOM 350 CD ARG A 32 6.730 -1.542 -9.711 1.00 0.00 C ATOM 351 NE ARG A 32 7.983 -1.372 -10.465 1.00 0.00 N ATOM 352 CZ ARG A 32 8.082 -1.322 -11.796 1.00 0.00 C ATOM 353 NH1 ARG A 32 6.999 -1.433 -12.554 1.00 0.00 N ATOM 354 NH2 ARG A 32 9.268 -1.164 -12.363 1.00 0.00 N ATOM 0 H ARG A 32 5.876 0.604 -6.464 1.00 0.00 H new ATOM 0 HA ARG A 32 4.373 -0.602 -8.619 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.963 -1.862 -6.361 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.265 -2.730 -7.713 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.434 -0.613 -7.917 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.693 -2.345 -7.977 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.248 -2.473 -10.010 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.043 -0.733 -9.958 1.00 0.00 H new ATOM 0 HE ARG A 32 8.845 -1.285 -9.927 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.084 -1.557 -12.121 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.081 -1.394 -13.570 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.103 -1.081 -11.784 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.346 -1.126 -13.379 1.00 0.00 H new ATOM 368 N CYS A 33 3.070 -0.251 -5.761 1.00 0.00 N ATOM 369 CA CYS A 33 1.917 -0.492 -4.938 1.00 0.00 C ATOM 370 C CYS A 33 0.724 0.321 -5.459 1.00 0.00 C ATOM 371 O CYS A 33 0.735 1.561 -5.400 1.00 0.00 O ATOM 372 CB CYS A 33 2.212 -0.139 -3.481 1.00 0.00 C ATOM 373 SG CYS A 33 0.833 -0.428 -2.342 1.00 0.00 S ATOM 0 H CYS A 33 3.588 0.596 -5.525 1.00 0.00 H new ATOM 0 HA CYS A 33 1.668 -1.552 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.071 -0.721 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.498 0.911 -3.426 1.00 0.00 H new ATOM 0 HG CYS A 33 1.259 -1.082 -1.302 1.00 0.00 H new ATOM 378 N PRO A 34 -0.323 -0.365 -5.976 1.00 0.00 N ATOM 379 CA PRO A 34 -1.515 0.291 -6.539 1.00 0.00 C ATOM 380 C PRO A 34 -2.231 1.183 -5.522 1.00 0.00 C ATOM 381 O PRO A 34 -2.744 2.242 -5.866 1.00 0.00 O ATOM 382 CB PRO A 34 -2.422 -0.881 -6.952 1.00 0.00 C ATOM 383 CG PRO A 34 -1.870 -2.083 -6.269 1.00 0.00 C ATOM 384 CD PRO A 34 -0.407 -1.835 -6.091 1.00 0.00 C ATOM 0 HA PRO A 34 -1.252 0.953 -7.364 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.454 -0.701 -6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.423 -1.012 -8.034 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.357 -2.240 -5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.042 -2.980 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.020 -2.331 -5.201 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.170 -2.206 -6.938 1.00 0.00 H new ATOM 392 N CYS A 35 -2.228 0.751 -4.272 1.00 0.00 N ATOM 393 CA CYS A 35 -2.864 1.470 -3.173 1.00 0.00 C ATOM 394 C CYS A 35 -2.246 2.836 -3.015 1.00 0.00 C ATOM 395 O CYS A 35 -2.931 3.852 -3.052 1.00 0.00 O ATOM 396 CB CYS A 35 -2.657 0.692 -1.896 1.00 0.00 C ATOM 397 SG CYS A 35 -3.289 -0.975 -1.964 1.00 0.00 S ATOM 0 H CYS A 35 -1.779 -0.119 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.927 1.580 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.591 0.659 -1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.141 1.222 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.322 -1.815 -1.744 1.00 0.00 H new ATOM 402 N TYR A 36 -0.945 2.827 -2.852 1.00 0.00 N ATOM 403 CA TYR A 36 -0.128 4.016 -2.706 1.00 0.00 C ATOM 404 C TYR A 36 -0.395 5.006 -3.835 1.00 0.00 C ATOM 405 O TYR A 36 -0.773 6.162 -3.594 1.00 0.00 O ATOM 406 CB TYR A 36 1.348 3.584 -2.712 1.00 0.00 C ATOM 407 CG TYR A 36 2.353 4.707 -2.804 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.765 5.392 -1.678 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.884 5.077 -4.033 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.677 6.418 -1.771 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.790 6.093 -4.140 1.00 0.00 C ATOM 412 CZ TYR A 36 4.188 6.768 -3.005 1.00 0.00 C ATOM 413 OH TYR A 36 5.107 7.793 -3.102 1.00 0.00 O ATOM 0 H TYR A 36 -0.404 1.963 -2.816 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.373 4.517 -1.769 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.546 3.016 -1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.507 2.907 -3.552 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.366 5.119 -0.712 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.574 4.550 -4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.992 6.947 -0.883 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.191 6.366 -5.105 1.00 0.00 H new ATOM 0 HH TYR A 36 5.367 7.912 -4.039 1.00 0.00 H new ATOM 423 N LYS A 37 -0.251 4.518 -5.046 1.00 0.00 N ATOM 424 CA LYS A 37 -0.368 5.320 -6.243 1.00 0.00 C ATOM 425 C LYS A 37 -1.802 5.874 -6.401 1.00 0.00 C ATOM 426 O LYS A 37 -1.994 7.009 -6.848 1.00 0.00 O ATOM 427 CB LYS A 37 0.091 4.457 -7.449 1.00 0.00 C ATOM 428 CG LYS A 37 0.309 5.188 -8.782 1.00 0.00 C ATOM 429 CD LYS A 37 -0.993 5.518 -9.537 1.00 0.00 C ATOM 430 CE LYS A 37 -1.748 4.257 -9.974 1.00 0.00 C ATOM 431 NZ LYS A 37 -0.937 3.407 -10.876 1.00 0.00 N ATOM 0 H LYS A 37 -0.046 3.536 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 37 0.275 6.198 -6.183 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.023 3.962 -7.177 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.651 3.674 -7.608 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.851 6.114 -8.592 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.942 4.574 -9.422 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.638 6.122 -8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.759 6.121 -10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.033 3.682 -9.093 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.670 4.544 -10.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.540 2.670 -11.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.531 3.993 -11.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.169 2.961 -10.335 1.00 0.00 H new ATOM 445 N SER A 38 -2.781 5.098 -5.988 1.00 0.00 N ATOM 446 CA SER A 38 -4.171 5.489 -6.109 1.00 0.00 C ATOM 447 C SER A 38 -4.736 6.101 -4.814 1.00 0.00 C ATOM 448 O SER A 38 -5.959 6.154 -4.633 1.00 0.00 O ATOM 449 CB SER A 38 -5.003 4.296 -6.566 1.00 0.00 C ATOM 450 OG SER A 38 -4.551 3.841 -7.841 1.00 0.00 O ATOM 0 H SER A 38 -2.638 4.183 -5.561 1.00 0.00 H new ATOM 0 HA SER A 38 -4.227 6.277 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.928 3.490 -5.836 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.055 4.577 -6.624 1.00 0.00 H new ATOM 0 HG SER A 38 -3.843 3.175 -7.718 1.00 0.00 H new ATOM 456 N TYR A 39 -3.843 6.570 -3.922 1.00 0.00 N ATOM 457 CA TYR A 39 -4.240 7.308 -2.700 1.00 0.00 C ATOM 458 C TYR A 39 -5.125 6.488 -1.758 1.00 0.00 C ATOM 459 O TYR A 39 -6.054 7.013 -1.124 1.00 0.00 O ATOM 460 CB TYR A 39 -4.921 8.649 -3.071 1.00 0.00 C ATOM 461 CG TYR A 39 -3.969 9.672 -3.645 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.549 9.611 -4.968 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.476 10.693 -2.850 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.661 10.535 -5.474 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.594 11.623 -3.350 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.189 11.539 -4.659 1.00 0.00 C ATOM 467 OH TYR A 39 -1.296 12.454 -5.150 1.00 0.00 O ATOM 0 H TYR A 39 -2.835 6.452 -4.023 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.322 7.514 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.714 8.457 -3.794 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.395 9.065 -2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.924 8.827 -5.609 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.790 10.760 -1.819 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.338 10.472 -6.503 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.222 12.415 -2.716 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.065 13.095 -4.446 1.00 0.00 H new ATOM 477 N ASN A 40 -4.820 5.225 -1.629 1.00 0.00 N ATOM 478 CA ASN A 40 -5.576 4.365 -0.753 1.00 0.00 C ATOM 479 C ASN A 40 -4.732 3.592 0.202 1.00 0.00 C ATOM 480 O ASN A 40 -3.562 3.272 -0.067 1.00 0.00 O ATOM 481 CB ASN A 40 -6.511 3.425 -1.499 1.00 0.00 C ATOM 482 CG ASN A 40 -7.836 4.064 -1.830 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.757 4.018 -1.025 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.955 4.642 -2.988 1.00 0.00 N ATOM 0 H ASN A 40 -4.052 4.766 -2.119 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.184 5.055 -0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.030 3.097 -2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.683 2.534 -0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.839 5.078 -3.252 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.165 4.660 -3.633 1.00 0.00 H new ATOM 491 N SER A 41 -5.332 3.316 1.318 1.00 0.00 N ATOM 492 CA SER A 41 -4.770 2.542 2.364 1.00 0.00 C ATOM 493 C SER A 41 -4.868 1.055 2.045 1.00 0.00 C ATOM 494 O SER A 41 -5.679 0.627 1.200 1.00 0.00 O ATOM 495 CB SER A 41 -5.543 2.873 3.622 1.00 0.00 C ATOM 496 OG SER A 41 -6.951 2.839 3.354 1.00 0.00 O ATOM 0 H SER A 41 -6.275 3.644 1.528 1.00 0.00 H new ATOM 0 HA SER A 41 -3.712 2.772 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.297 2.160 4.409 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.257 3.860 3.986 1.00 0.00 H new ATOM 0 HG SER A 41 -7.445 3.052 4.173 1.00 0.00 H new ATOM 502 N CYS A 42 -4.083 0.272 2.735 1.00 0.00 N ATOM 503 CA CYS A 42 -4.051 -1.134 2.538 1.00 0.00 C ATOM 504 C CYS A 42 -5.047 -1.821 3.433 1.00 0.00 C ATOM 505 O CYS A 42 -4.727 -2.328 4.507 1.00 0.00 O ATOM 506 CB CYS A 42 -2.641 -1.697 2.688 1.00 0.00 C ATOM 507 SG CYS A 42 -1.535 -1.236 1.345 1.00 0.00 S ATOM 0 H CYS A 42 -3.444 0.606 3.456 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.348 -1.338 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.219 -1.350 3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.697 -2.784 2.745 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.207 -1.166 0.234 1.00 0.00 H new ATOM 512 N ALA A 43 -6.266 -1.706 3.040 1.00 0.00 N ATOM 513 CA ALA A 43 -7.365 -2.369 3.711 1.00 0.00 C ATOM 514 C ALA A 43 -7.841 -3.558 2.886 1.00 0.00 C ATOM 515 O ALA A 43 -8.532 -3.380 1.879 1.00 0.00 O ATOM 516 CB ALA A 43 -8.510 -1.390 3.952 1.00 0.00 C ATOM 0 H ALA A 43 -6.548 -1.146 2.236 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.018 -2.733 4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.328 -1.904 4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.160 -0.566 4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.862 -0.999 2.997 1.00 0.00 H new ATOM 522 N GLY A 44 -7.452 -4.755 3.289 1.00 0.00 N ATOM 523 CA GLY A 44 -7.845 -5.941 2.558 1.00 0.00 C ATOM 524 C GLY A 44 -6.720 -6.480 1.697 1.00 0.00 C ATOM 525 O GLY A 44 -6.940 -7.303 0.810 1.00 0.00 O ATOM 0 H GLY A 44 -6.871 -4.928 4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.163 -6.711 3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.704 -5.710 1.928 1.00 0.00 H new ATOM 529 N CYS A 45 -5.524 -6.012 1.943 1.00 0.00 N ATOM 530 CA CYS A 45 -4.383 -6.400 1.146 1.00 0.00 C ATOM 531 C CYS A 45 -3.658 -7.564 1.784 1.00 0.00 C ATOM 532 O CYS A 45 -3.958 -7.956 2.904 1.00 0.00 O ATOM 533 CB CYS A 45 -3.418 -5.232 1.011 1.00 0.00 C ATOM 534 SG CYS A 45 -4.143 -3.757 0.309 1.00 0.00 S ATOM 0 H CYS A 45 -5.311 -5.356 2.695 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.744 -6.697 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.016 -4.992 1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.577 -5.540 0.390 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.288 -2.780 0.373 1.00 0.00 H new ATOM 539 N HIS A 46 -2.716 -8.111 1.061 1.00 0.00 N ATOM 540 CA HIS A 46 -1.852 -9.166 1.564 1.00 0.00 C ATOM 541 C HIS A 46 -0.433 -8.680 1.508 1.00 0.00 C ATOM 542 O HIS A 46 0.466 -9.365 1.054 1.00 0.00 O ATOM 543 CB HIS A 46 -2.005 -10.489 0.787 1.00 0.00 C ATOM 544 CG HIS A 46 -3.261 -11.246 1.094 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.371 -12.106 2.154 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.459 -11.277 0.470 1.00 0.00 C ATOM 547 CE1 HIS A 46 -4.568 -12.632 2.172 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.254 -12.150 1.164 1.00 0.00 N ATOM 0 H HIS A 46 -2.519 -7.840 0.098 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.143 -9.388 2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.977 -10.274 -0.281 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.148 -11.126 1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.738 -10.718 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.931 -13.345 2.897 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.219 -12.386 0.935 1.00 0.00 H new ATOM 557 N CYS A 47 -0.252 -7.470 1.938 1.00 0.00 N ATOM 558 CA CYS A 47 1.038 -6.869 1.956 1.00 0.00 C ATOM 559 C CYS A 47 1.740 -7.173 3.263 1.00 0.00 C ATOM 560 O CYS A 47 1.116 -7.197 4.339 1.00 0.00 O ATOM 561 CB CYS A 47 0.946 -5.366 1.694 1.00 0.00 C ATOM 562 SG CYS A 47 -0.211 -4.479 2.761 1.00 0.00 S ATOM 0 H CYS A 47 -1.001 -6.872 2.287 1.00 0.00 H new ATOM 0 HA CYS A 47 1.635 -7.297 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.937 -4.929 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.653 -5.210 0.656 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.577 -3.375 2.181 1.00 0.00 H new ATOM 567 N VAL A 48 3.007 -7.420 3.168 1.00 0.00 N ATOM 568 CA VAL A 48 3.823 -7.779 4.304 1.00 0.00 C ATOM 569 C VAL A 48 4.894 -6.735 4.472 1.00 0.00 C ATOM 570 O VAL A 48 5.724 -6.535 3.578 1.00 0.00 O ATOM 571 CB VAL A 48 4.482 -9.179 4.128 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.345 -9.533 5.334 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.424 -10.249 3.913 1.00 0.00 C ATOM 0 H VAL A 48 3.521 -7.380 2.288 1.00 0.00 H new ATOM 0 HA VAL A 48 3.185 -7.827 5.186 1.00 0.00 H new ATOM 0 HB VAL A 48 5.122 -9.136 3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.793 -10.515 5.185 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.133 -8.788 5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.727 -9.549 6.232 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.907 -11.219 3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.757 -10.280 4.775 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.848 -10.016 3.017 1.00 0.00 H new ATOM 583 N GLY A 49 4.858 -6.052 5.586 1.00 0.00 N ATOM 584 CA GLY A 49 5.805 -5.010 5.824 1.00 0.00 C ATOM 585 C GLY A 49 5.337 -3.753 5.163 1.00 0.00 C ATOM 586 O GLY A 49 6.116 -3.021 4.539 1.00 0.00 O ATOM 0 H GLY A 49 4.184 -6.202 6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.923 -4.848 6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.782 -5.296 5.435 1.00 0.00 H new ATOM 590 N CYS A 50 4.059 -3.507 5.296 1.00 0.00 N ATOM 591 CA CYS A 50 3.414 -2.407 4.686 1.00 0.00 C ATOM 592 C CYS A 50 3.647 -1.134 5.435 1.00 0.00 C ATOM 593 O CYS A 50 3.195 -0.971 6.574 1.00 0.00 O ATOM 594 CB CYS A 50 1.914 -2.660 4.592 1.00 0.00 C ATOM 595 SG CYS A 50 0.952 -1.206 4.117 1.00 0.00 S ATOM 0 H CYS A 50 3.434 -4.092 5.850 1.00 0.00 H new ATOM 0 HA CYS A 50 3.840 -2.301 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.735 -3.454 3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.556 -3.021 5.556 1.00 0.00 H new ATOM 0 HG CYS A 50 0.170 -1.508 3.123 1.00 0.00 H new ATOM 600 N LYS A 51 4.405 -0.276 4.843 1.00 0.00 N ATOM 601 CA LYS A 51 4.467 1.060 5.294 1.00 0.00 C ATOM 602 C LYS A 51 3.839 1.876 4.195 1.00 0.00 C ATOM 603 O LYS A 51 4.467 2.171 3.183 1.00 0.00 O ATOM 604 CB LYS A 51 5.918 1.544 5.595 1.00 0.00 C ATOM 605 CG LYS A 51 6.603 0.935 6.841 1.00 0.00 C ATOM 606 CD LYS A 51 6.865 -0.561 6.710 1.00 0.00 C ATOM 607 CE LYS A 51 7.554 -1.131 7.945 1.00 0.00 C ATOM 608 NZ LYS A 51 7.759 -2.598 7.833 1.00 0.00 N ATOM 0 H LYS A 51 4.994 -0.485 4.037 1.00 0.00 H new ATOM 0 HA LYS A 51 3.945 1.165 6.245 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.538 1.327 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.899 2.628 5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.548 1.449 7.016 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.977 1.113 7.715 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.921 -1.082 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.484 -0.745 5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.517 -0.639 8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.954 -0.914 8.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.230 -2.949 8.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.839 -3.070 7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.352 -2.803 7.004 1.00 0.00 H new ATOM 622 N ASN A 52 2.574 2.115 4.341 1.00 0.00 N ATOM 623 CA ASN A 52 1.830 2.910 3.394 1.00 0.00 C ATOM 624 C ASN A 52 1.465 4.228 4.071 1.00 0.00 C ATOM 625 O ASN A 52 0.754 4.228 5.084 1.00 0.00 O ATOM 626 CB ASN A 52 0.557 2.150 2.927 1.00 0.00 C ATOM 627 CG ASN A 52 -0.242 2.858 1.826 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.160 4.062 1.636 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.050 2.111 1.128 1.00 0.00 N ATOM 0 H ASN A 52 2.018 1.766 5.122 1.00 0.00 H new ATOM 0 HA ASN A 52 2.432 3.106 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.850 1.164 2.568 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.094 1.995 3.788 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.633 2.529 0.403 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.099 1.108 1.307 1.00 0.00 H new ATOM 636 N PRO A 53 1.968 5.358 3.550 1.00 0.00 N ATOM 637 CA PRO A 53 1.709 6.686 4.123 1.00 0.00 C ATOM 638 C PRO A 53 0.304 7.207 3.801 1.00 0.00 C ATOM 639 O PRO A 53 -0.132 8.238 4.331 1.00 0.00 O ATOM 640 CB PRO A 53 2.772 7.564 3.460 1.00 0.00 C ATOM 641 CG PRO A 53 3.037 6.907 2.150 1.00 0.00 C ATOM 642 CD PRO A 53 2.859 5.428 2.378 1.00 0.00 C ATOM 0 HA PRO A 53 1.757 6.675 5.212 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.416 8.585 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.676 7.618 4.066 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.348 7.269 1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.045 7.128 1.800 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.417 4.940 1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.812 4.935 2.570 1.00 0.00 H new ATOM 650 N HIS A 54 -0.401 6.499 2.942 1.00 0.00 N ATOM 651 CA HIS A 54 -1.746 6.874 2.592 1.00 0.00 C ATOM 652 C HIS A 54 -2.696 6.242 3.554 1.00 0.00 C ATOM 653 O HIS A 54 -3.207 5.151 3.326 1.00 0.00 O ATOM 654 CB HIS A 54 -2.123 6.511 1.146 1.00 0.00 C ATOM 655 CG HIS A 54 -1.365 7.260 0.102 1.00 0.00 C ATOM 656 ND1 HIS A 54 -1.830 8.410 -0.473 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.174 7.012 -0.481 1.00 0.00 C ATOM 658 CE1 HIS A 54 -0.964 8.840 -1.361 1.00 0.00 C ATOM 659 NE2 HIS A 54 0.050 8.011 -1.391 1.00 0.00 N ATOM 0 H HIS A 54 -0.059 5.659 2.475 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.808 7.960 2.654 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.961 5.443 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.188 6.694 1.005 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.481 6.180 -0.269 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.070 9.729 -1.966 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.870 8.095 -1.992 1.00 0.00 H new