USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 144 ZNZN :(H bumps) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.123) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 27 0.300 0.338 0.289 1.00 0.00 N ATOM 2 CA LYS A 27 1.335 0.225 -0.724 1.00 0.00 C ATOM 3 C LYS A 27 2.497 1.153 -0.365 1.00 0.00 C ATOM 4 O LYS A 27 2.955 1.932 -1.200 1.00 0.00 O ATOM 5 CB LYS A 27 0.752 0.480 -2.117 1.00 0.00 C ATOM 6 CG LYS A 27 0.891 -0.759 -3.003 1.00 0.00 C ATOM 7 CD LYS A 27 -0.308 -0.896 -3.944 1.00 0.00 C ATOM 8 CE LYS A 27 0.075 -1.662 -5.212 1.00 0.00 C ATOM 9 NZ LYS A 27 -0.749 -2.885 -5.347 1.00 0.00 N ATOM 0 HA LYS A 27 1.733 -0.789 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.299 0.754 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.264 1.323 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.810 -0.693 -3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.972 -1.649 -2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.119 -1.415 -3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.680 0.093 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.064 -1.024 -6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.131 -1.930 -5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.477 -3.393 -6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.596 -3.499 -4.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.754 -2.622 -5.402 1.00 0.00 H new ATOM 23 N GLY A 28 2.942 1.038 0.877 1.00 0.00 N ATOM 24 CA GLY A 28 4.043 1.857 1.358 1.00 0.00 C ATOM 25 C GLY A 28 3.730 3.346 1.195 1.00 0.00 C ATOM 26 O GLY A 28 4.383 4.040 0.418 1.00 0.00 O ATOM 0 H GLY A 28 2.560 0.390 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.235 1.635 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.952 1.610 0.809 1.00 0.00 H new ATOM 30 N PRO A 29 2.703 3.804 1.961 1.00 0.00 N ATOM 31 CA PRO A 29 2.295 5.198 1.908 1.00 0.00 C ATOM 32 C PRO A 29 3.294 6.089 2.651 1.00 0.00 C ATOM 33 O PRO A 29 3.649 5.808 3.795 1.00 0.00 O ATOM 34 CB PRO A 29 0.905 5.224 2.522 1.00 0.00 C ATOM 35 CG PRO A 29 0.774 3.933 3.314 1.00 0.00 C ATOM 36 CD PRO A 29 1.906 3.012 2.892 1.00 0.00 C ATOM 0 HA PRO A 29 2.275 5.593 0.892 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.780 6.093 3.168 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.138 5.288 1.750 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.824 4.135 4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.191 3.464 3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.499 2.695 3.750 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.525 2.108 2.417 1.00 0.00 H new ATOM 44 N VAL A 30 3.716 7.144 1.971 1.00 0.00 N ATOM 45 CA VAL A 30 4.666 8.078 2.552 1.00 0.00 C ATOM 46 C VAL A 30 3.912 9.293 3.097 1.00 0.00 C ATOM 47 O VAL A 30 2.998 9.802 2.450 1.00 0.00 O ATOM 48 CB VAL A 30 5.732 8.449 1.520 1.00 0.00 C ATOM 49 CG1 VAL A 30 5.112 9.183 0.329 1.00 0.00 C ATOM 50 CG2 VAL A 30 6.846 9.283 2.158 1.00 0.00 C ATOM 0 H VAL A 30 3.418 7.373 1.023 1.00 0.00 H new ATOM 0 HA VAL A 30 5.190 7.618 3.390 1.00 0.00 H new ATOM 0 HB VAL A 30 6.175 7.524 1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.892 9.435 -0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.372 8.541 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.629 10.097 0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.591 9.533 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.424 10.200 2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.317 8.710 2.957 1.00 0.00 H new ATOM 60 N CYS A 31 4.324 9.723 4.281 1.00 0.00 N ATOM 61 CA CYS A 31 3.699 10.868 4.919 1.00 0.00 C ATOM 62 C CYS A 31 4.500 12.119 4.553 1.00 0.00 C ATOM 63 O CYS A 31 5.655 12.260 4.953 1.00 0.00 O ATOM 64 CB CYS A 31 3.591 10.682 6.434 1.00 0.00 C ATOM 65 SG CYS A 31 2.647 12.067 7.170 1.00 0.00 S ATOM 0 H CYS A 31 5.083 9.299 4.814 1.00 0.00 H new ATOM 0 HA CYS A 31 2.676 10.975 4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.098 9.736 6.658 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.587 10.635 6.875 1.00 0.00 H new ATOM 70 N PHE A 32 3.855 12.996 3.797 1.00 0.00 N ATOM 71 CA PHE A 32 4.492 14.230 3.372 1.00 0.00 C ATOM 72 C PHE A 32 4.359 15.314 4.444 1.00 0.00 C ATOM 73 O PHE A 32 4.615 16.487 4.181 1.00 0.00 O ATOM 74 CB PHE A 32 3.772 14.692 2.104 1.00 0.00 C ATOM 75 CG PHE A 32 4.687 14.841 0.887 1.00 0.00 C ATOM 76 CD1 PHE A 32 5.851 15.537 0.993 1.00 0.00 C ATOM 77 CD2 PHE A 32 4.338 14.278 -0.300 1.00 0.00 C ATOM 78 CE1 PHE A 32 6.702 15.674 -0.136 1.00 0.00 C ATOM 79 CE2 PHE A 32 5.187 14.417 -1.429 1.00 0.00 C ATOM 80 CZ PHE A 32 6.351 15.112 -1.323 1.00 0.00 C ATOM 0 H PHE A 32 2.897 12.876 3.468 1.00 0.00 H new ATOM 0 HA PHE A 32 5.554 14.059 3.197 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.983 13.979 1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.289 15.649 2.301 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.128 15.985 1.936 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.414 13.725 -0.384 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.627 16.224 -0.051 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.909 13.971 -2.372 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.997 15.218 -2.182 1.00 0.00 H new ATOM 90 N SER A 33 3.958 14.881 5.631 1.00 0.00 N ATOM 91 CA SER A 33 3.788 15.798 6.744 1.00 0.00 C ATOM 92 C SER A 33 4.901 15.588 7.771 1.00 0.00 C ATOM 93 O SER A 33 5.485 16.551 8.266 1.00 0.00 O ATOM 94 CB SER A 33 2.418 15.620 7.401 1.00 0.00 C ATOM 95 OG SER A 33 1.352 15.808 6.473 1.00 0.00 O ATOM 0 H SER A 33 3.746 13.907 5.845 1.00 0.00 H new ATOM 0 HA SER A 33 3.846 16.816 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.350 14.622 7.833 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.314 16.330 8.221 1.00 0.00 H new ATOM 0 HG SER A 33 0.494 15.684 6.931 1.00 0.00 H new ATOM 101 N CYS A 34 5.162 14.322 8.063 1.00 0.00 N ATOM 102 CA CYS A 34 6.195 13.973 9.023 1.00 0.00 C ATOM 103 C CYS A 34 7.390 13.404 8.257 1.00 0.00 C ATOM 104 O CYS A 34 8.538 13.594 8.659 1.00 0.00 O ATOM 105 CB CYS A 34 5.677 12.995 10.080 1.00 0.00 C ATOM 106 SG CYS A 34 4.983 11.508 9.272 1.00 0.00 S ATOM 0 H CYS A 34 4.676 13.525 7.651 1.00 0.00 H new ATOM 0 HA CYS A 34 6.505 14.865 9.568 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.487 12.709 10.751 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.913 13.477 10.690 1.00 0.00 H new ATOM 111 N GLY A 35 7.081 12.717 7.167 1.00 0.00 N ATOM 112 CA GLY A 35 8.116 12.119 6.340 1.00 0.00 C ATOM 113 C GLY A 35 8.361 10.662 6.737 1.00 0.00 C ATOM 114 O GLY A 35 9.455 10.135 6.537 1.00 0.00 O ATOM 0 H GLY A 35 6.129 12.561 6.837 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.823 12.170 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.041 12.687 6.441 1.00 0.00 H new ATOM 118 N LYS A 36 7.325 10.051 7.293 1.00 0.00 N ATOM 119 CA LYS A 36 7.414 8.665 7.719 1.00 0.00 C ATOM 120 C LYS A 36 6.711 7.774 6.693 1.00 0.00 C ATOM 121 O LYS A 36 6.245 8.257 5.662 1.00 0.00 O ATOM 122 CB LYS A 36 6.875 8.507 9.142 1.00 0.00 C ATOM 123 CG LYS A 36 7.820 7.659 9.995 1.00 0.00 C ATOM 124 CD LYS A 36 7.063 6.530 10.698 1.00 0.00 C ATOM 125 CE LYS A 36 7.862 5.988 11.885 1.00 0.00 C ATOM 126 NZ LYS A 36 9.197 5.530 11.444 1.00 0.00 N ATOM 0 H LYS A 36 6.420 10.491 7.458 1.00 0.00 H new ATOM 0 HA LYS A 36 8.455 8.345 7.759 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.750 9.489 9.598 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.890 8.041 9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.604 7.238 9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.310 8.290 10.737 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.096 6.896 11.043 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.865 5.725 9.991 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.969 6.763 12.643 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.322 5.162 12.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.625 4.942 12.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.102 4.971 10.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.804 6.354 11.262 1.00 0.00 H new ATOM 140 N THR A 37 6.656 6.489 7.011 1.00 0.00 N ATOM 141 CA THR A 37 6.018 5.527 6.130 1.00 0.00 C ATOM 142 C THR A 37 4.940 4.744 6.885 1.00 0.00 C ATOM 143 O THR A 37 5.107 4.431 8.062 1.00 0.00 O ATOM 144 CB THR A 37 7.109 4.636 5.533 1.00 0.00 C ATOM 145 OG1 THR A 37 7.440 3.738 6.588 1.00 0.00 O ATOM 146 CG2 THR A 37 8.409 5.399 5.270 1.00 0.00 C ATOM 0 H THR A 37 7.043 6.092 7.867 1.00 0.00 H new ATOM 0 HA THR A 37 5.500 6.025 5.310 1.00 0.00 H new ATOM 0 HB THR A 37 6.751 4.198 4.601 1.00 0.00 H new ATOM 0 HG1 THR A 37 8.140 3.122 6.286 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.150 4.721 4.847 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.218 6.212 4.569 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.786 5.809 6.207 1.00 0.00 H new ATOM 154 N GLY A 38 3.861 4.452 6.175 1.00 0.00 N ATOM 155 CA GLY A 38 2.756 3.712 6.764 1.00 0.00 C ATOM 156 C GLY A 38 1.476 4.550 6.768 1.00 0.00 C ATOM 157 O GLY A 38 0.491 4.180 7.403 1.00 0.00 O ATOM 0 H GLY A 38 3.727 4.714 5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.591 2.791 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.009 3.424 7.784 1.00 0.00 H new ATOM 161 N HIS A 39 1.534 5.664 6.052 1.00 0.00 N ATOM 162 CA HIS A 39 0.391 6.556 5.966 1.00 0.00 C ATOM 163 C HIS A 39 0.709 7.706 5.007 1.00 0.00 C ATOM 164 O HIS A 39 1.872 8.058 4.819 1.00 0.00 O ATOM 165 CB HIS A 39 -0.026 7.042 7.355 1.00 0.00 C ATOM 166 CG HIS A 39 0.987 7.941 8.021 1.00 0.00 C ATOM 167 ND1 HIS A 39 2.281 7.536 8.298 1.00 0.00 N ATOM 168 CD2 HIS A 39 0.884 9.228 8.462 1.00 0.00 C ATOM 169 CE1 HIS A 39 2.919 8.542 8.879 1.00 0.00 C ATOM 170 NE2 HIS A 39 2.050 9.589 8.981 1.00 0.00 N ATOM 0 H HIS A 39 2.354 5.968 5.527 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.465 6.016 5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.972 7.577 7.273 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.204 6.176 7.993 1.00 0.00 H new ATOM 0 HD1 HIS A 39 2.677 6.619 8.090 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.002 9.848 8.399 1.00 0.00 H new ATOM 0 HE1 HIS A 39 3.946 8.534 9.213 1.00 0.00 H new ATOM 178 N ILE A 40 -0.346 8.259 4.427 1.00 0.00 N ATOM 179 CA ILE A 40 -0.193 9.362 3.493 1.00 0.00 C ATOM 180 C ILE A 40 -0.456 10.682 4.220 1.00 0.00 C ATOM 181 O ILE A 40 -1.047 10.693 5.299 1.00 0.00 O ATOM 182 CB ILE A 40 -1.080 9.150 2.264 1.00 0.00 C ATOM 183 CG1 ILE A 40 -0.697 7.865 1.527 1.00 0.00 C ATOM 184 CG2 ILE A 40 -1.043 10.372 1.344 1.00 0.00 C ATOM 185 CD1 ILE A 40 -1.739 6.769 1.761 1.00 0.00 C ATOM 0 H ILE A 40 -1.310 7.964 4.585 1.00 0.00 H new ATOM 0 HA ILE A 40 0.829 9.403 3.117 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.110 9.033 2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -0.609 8.066 0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.280 7.522 1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.682 10.195 0.478 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.401 11.247 1.887 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.020 10.546 1.011 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.444 5.866 1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.807 6.554 2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.709 7.106 1.396 1.00 0.00 H new ATOM 197 N LYS A 41 -0.003 11.762 3.602 1.00 0.00 N ATOM 198 CA LYS A 41 -0.183 13.084 4.177 1.00 0.00 C ATOM 199 C LYS A 41 -1.650 13.273 4.565 1.00 0.00 C ATOM 200 O LYS A 41 -1.958 13.584 5.715 1.00 0.00 O ATOM 201 CB LYS A 41 0.345 14.160 3.226 1.00 0.00 C ATOM 202 CG LYS A 41 -0.323 14.052 1.853 1.00 0.00 C ATOM 203 CD LYS A 41 0.558 14.669 0.765 1.00 0.00 C ATOM 204 CE LYS A 41 -0.215 15.717 -0.038 1.00 0.00 C ATOM 205 NZ LYS A 41 0.021 17.069 0.514 1.00 0.00 N ATOM 0 H LYS A 41 0.489 11.749 2.708 1.00 0.00 H new ATOM 0 HA LYS A 41 0.404 13.183 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.159 15.147 3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.425 14.058 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.516 13.005 1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.289 14.557 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.435 15.129 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.918 13.887 0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.095 15.685 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.281 15.489 -0.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.511 17.769 -0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.296 17.100 1.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.036 17.290 0.469 1.00 0.00 H new ATOM 219 N ARG A 42 -2.518 13.076 3.584 1.00 0.00 N ATOM 220 CA ARG A 42 -3.947 13.220 3.807 1.00 0.00 C ATOM 221 C ARG A 42 -4.406 12.282 4.926 1.00 0.00 C ATOM 222 O ARG A 42 -5.385 12.565 5.615 1.00 0.00 O ATOM 223 CB ARG A 42 -4.738 12.912 2.535 1.00 0.00 C ATOM 224 CG ARG A 42 -5.830 13.957 2.301 1.00 0.00 C ATOM 225 CD ARG A 42 -6.388 13.859 0.880 1.00 0.00 C ATOM 226 NE ARG A 42 -5.469 14.524 -0.071 1.00 0.00 N ATOM 227 CZ ARG A 42 -5.835 14.977 -1.277 1.00 0.00 C ATOM 228 NH1 ARG A 42 -7.103 14.842 -1.688 1.00 0.00 N ATOM 229 NH2 ARG A 42 -4.933 15.567 -2.074 1.00 0.00 N ATOM 0 H ARG A 42 -2.259 12.818 2.632 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.135 14.254 4.095 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.063 12.889 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -5.188 11.922 2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.635 13.815 3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.425 14.955 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.517 12.813 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.372 14.325 0.834 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.496 14.645 0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.791 14.394 -1.082 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.381 15.187 -2.607 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.967 15.671 -1.762 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.212 15.912 -2.992 1.00 0.00 H new ATOM 243 N ASP A 43 -3.678 11.186 5.071 1.00 0.00 N ATOM 244 CA ASP A 43 -3.999 10.204 6.093 1.00 0.00 C ATOM 245 C ASP A 43 -3.469 10.690 7.444 1.00 0.00 C ATOM 246 O ASP A 43 -4.020 10.349 8.489 1.00 0.00 O ATOM 247 CB ASP A 43 -3.345 8.855 5.786 1.00 0.00 C ATOM 248 CG ASP A 43 -3.594 8.322 4.373 1.00 0.00 C ATOM 249 OD1 ASP A 43 -4.329 9.008 3.629 1.00 0.00 O ATOM 250 OD2 ASP A 43 -3.044 7.242 4.070 1.00 0.00 O ATOM 0 H ASP A 43 -2.866 10.955 4.498 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.082 10.082 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.270 8.946 5.939 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.708 8.120 6.505 1.00 0.00 H new ATOM 255 N CYS A 44 -2.406 11.478 7.378 1.00 0.00 N ATOM 256 CA CYS A 44 -1.796 12.014 8.583 1.00 0.00 C ATOM 257 C CYS A 44 -2.636 13.199 9.060 1.00 0.00 C ATOM 258 O CYS A 44 -2.180 14.341 9.025 1.00 0.00 O ATOM 259 CB CYS A 44 -0.335 12.405 8.351 1.00 0.00 C ATOM 260 SG CYS A 44 0.568 12.420 9.942 1.00 0.00 S ATOM 0 H CYS A 44 -1.952 11.758 6.509 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.779 11.247 9.358 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.134 11.701 7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.283 13.389 7.884 1.00 0.00 H new ATOM 265 N LYS A 45 -3.848 12.889 9.494 1.00 0.00 N ATOM 266 CA LYS A 45 -4.756 13.915 9.978 1.00 0.00 C ATOM 267 C LYS A 45 -6.033 13.255 10.501 1.00 0.00 C ATOM 268 O LYS A 45 -7.116 13.477 9.963 1.00 0.00 O ATOM 269 CB LYS A 45 -5.006 14.964 8.892 1.00 0.00 C ATOM 270 CG LYS A 45 -5.319 16.329 9.510 1.00 0.00 C ATOM 271 CD LYS A 45 -6.735 16.782 9.149 1.00 0.00 C ATOM 272 CE LYS A 45 -6.761 18.272 8.800 1.00 0.00 C ATOM 273 NZ LYS A 45 -6.699 19.092 10.030 1.00 0.00 N ATOM 0 H LYS A 45 -4.223 11.941 9.521 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.311 14.454 10.814 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.129 15.044 8.250 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.836 14.648 8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.216 16.274 10.594 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.597 17.066 9.158 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.103 16.200 8.304 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.407 16.589 9.985 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.919 18.515 8.151 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.669 18.506 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.718 20.100 9.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.516 18.872 10.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.820 18.881 10.544 1.00 0.00 H new ATOM 287 N GLU A 46 -5.864 12.456 11.545 1.00 0.00 N ATOM 288 CA GLU A 46 -6.989 11.762 12.147 1.00 0.00 C ATOM 289 C GLU A 46 -7.999 12.769 12.700 1.00 0.00 C ATOM 290 O GLU A 46 -9.202 12.512 12.700 1.00 0.00 O ATOM 291 CB GLU A 46 -6.520 10.799 13.239 1.00 0.00 C ATOM 292 CG GLU A 46 -5.624 11.515 14.253 1.00 0.00 C ATOM 293 CD GLU A 46 -4.150 11.175 14.019 1.00 0.00 C ATOM 294 OE1 GLU A 46 -3.888 10.003 13.671 1.00 0.00 O ATOM 295 OE2 GLU A 46 -3.322 12.093 14.195 1.00 0.00 O ATOM 0 H GLU A 46 -4.964 12.274 11.989 1.00 0.00 H new ATOM 0 HA GLU A 46 -7.481 11.170 11.375 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.384 10.373 13.749 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.975 9.970 12.788 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.769 12.592 14.175 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.911 11.227 15.264 1.00 0.00 H new ATOM 302 N GLU A 47 -7.473 13.895 13.160 1.00 0.00 N ATOM 303 CA GLU A 47 -8.313 14.942 13.716 1.00 0.00 C ATOM 304 C GLU A 47 -7.547 16.265 13.771 1.00 0.00 C ATOM 305 O GLU A 47 -6.440 16.323 14.305 1.00 0.00 O ATOM 306 CB GLU A 47 -8.833 14.551 15.100 1.00 0.00 C ATOM 307 CG GLU A 47 -10.259 15.061 15.315 1.00 0.00 C ATOM 308 CD GLU A 47 -10.321 16.584 15.193 1.00 0.00 C ATOM 309 OE1 GLU A 47 -9.404 17.235 15.737 1.00 0.00 O ATOM 310 OE2 GLU A 47 -11.285 17.064 14.556 1.00 0.00 O ATOM 0 H GLU A 47 -6.475 14.105 13.159 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.176 15.072 13.064 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.811 13.467 15.207 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.177 14.961 15.868 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.926 14.607 14.582 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.613 14.757 16.300 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 2.632 11.521 9.466 1.00 0.00 ZN