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 -130:sc= 0.0275 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0638) 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 2.380 1.321 -0.503 1.00 0.00 C ATOM 4 O LYS A 27 2.257 2.124 0.419 1.00 0.00 O ATOM 5 CB LYS A 27 0.718 0.238 -2.124 1.00 0.00 C ATOM 6 CG LYS A 27 0.019 -1.089 -2.428 1.00 0.00 C ATOM 7 CD LYS A 27 1.015 -2.127 -2.950 1.00 0.00 C ATOM 8 CE LYS A 27 0.404 -3.530 -2.932 1.00 0.00 C ATOM 9 NZ LYS A 27 0.608 -4.200 -4.235 1.00 0.00 N ATOM 0 HA LYS A 27 1.851 -0.731 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.002 1.056 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.495 0.422 -2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.464 -1.465 -1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.766 -0.930 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.315 -1.870 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.917 -2.111 -2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.859 -4.121 -2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.662 -3.466 -2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.188 -5.151 -4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.153 -3.643 -4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.627 -4.278 -4.430 1.00 0.00 H new ATOM 23 N GLY A 28 3.387 1.316 -1.365 1.00 0.00 N ATOM 24 CA GLY A 28 4.453 2.299 -1.276 1.00 0.00 C ATOM 25 C GLY A 28 4.429 3.245 -2.478 1.00 0.00 C ATOM 26 O GLY A 28 3.861 2.918 -3.519 1.00 0.00 O ATOM 0 H GLY A 28 3.487 0.647 -2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.347 2.873 -0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.417 1.792 -1.227 1.00 0.00 H new ATOM 30 N PRO A 29 5.070 4.429 -2.290 1.00 0.00 N ATOM 31 CA PRO A 29 5.128 5.425 -3.345 1.00 0.00 C ATOM 32 C PRO A 29 6.128 5.018 -4.429 1.00 0.00 C ATOM 33 O PRO A 29 7.268 4.670 -4.128 1.00 0.00 O ATOM 34 CB PRO A 29 5.506 6.720 -2.645 1.00 0.00 C ATOM 35 CG PRO A 29 6.099 6.313 -1.307 1.00 0.00 C ATOM 36 CD PRO A 29 5.754 4.851 -1.070 1.00 0.00 C ATOM 0 HA PRO A 29 4.180 5.535 -3.871 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.226 7.287 -3.235 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.633 7.359 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.180 6.455 -1.309 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.698 6.935 -0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.650 4.256 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.114 4.732 -0.196 1.00 0.00 H new ATOM 44 N VAL A 30 5.663 5.074 -5.669 1.00 0.00 N ATOM 45 CA VAL A 30 6.503 4.714 -6.799 1.00 0.00 C ATOM 46 C VAL A 30 7.121 5.982 -7.394 1.00 0.00 C ATOM 47 O VAL A 30 6.434 6.986 -7.574 1.00 0.00 O ATOM 48 CB VAL A 30 5.692 3.911 -7.819 1.00 0.00 C ATOM 49 CG1 VAL A 30 4.537 4.744 -8.380 1.00 0.00 C ATOM 50 CG2 VAL A 30 6.589 3.389 -8.943 1.00 0.00 C ATOM 0 H VAL A 30 4.716 5.363 -5.916 1.00 0.00 H new ATOM 0 HA VAL A 30 7.323 4.072 -6.476 1.00 0.00 H new ATOM 0 HB VAL A 30 5.264 3.050 -7.305 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.977 4.150 -9.102 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.876 5.044 -7.567 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.934 5.632 -8.871 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.988 2.822 -9.654 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.059 4.230 -9.454 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.360 2.743 -8.523 1.00 0.00 H new ATOM 60 N CYS A 31 8.412 5.894 -7.680 1.00 0.00 N ATOM 61 CA CYS A 31 9.130 7.021 -8.250 1.00 0.00 C ATOM 62 C CYS A 31 9.068 6.910 -9.775 1.00 0.00 C ATOM 63 O CYS A 31 9.618 5.976 -10.355 1.00 0.00 O ATOM 64 CB CYS A 31 10.571 7.088 -7.740 1.00 0.00 C ATOM 65 SG CYS A 31 11.383 8.608 -8.358 1.00 0.00 S ATOM 0 H CYS A 31 8.979 5.060 -7.528 1.00 0.00 H new ATOM 0 HA CYS A 31 8.659 7.952 -7.936 1.00 0.00 H new ATOM 0 HB2 CYS A 31 10.581 7.078 -6.650 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.124 6.209 -8.072 1.00 0.00 H new ATOM 70 N PHE A 32 8.393 7.876 -10.379 1.00 0.00 N ATOM 71 CA PHE A 32 8.251 7.898 -11.825 1.00 0.00 C ATOM 72 C PHE A 32 9.454 8.576 -12.484 1.00 0.00 C ATOM 73 O PHE A 32 9.406 8.929 -13.661 1.00 0.00 O ATOM 74 CB PHE A 32 6.990 8.707 -12.139 1.00 0.00 C ATOM 75 CG PHE A 32 5.935 7.930 -12.928 1.00 0.00 C ATOM 76 CD1 PHE A 32 6.251 7.383 -14.132 1.00 0.00 C ATOM 77 CD2 PHE A 32 4.678 7.790 -12.426 1.00 0.00 C ATOM 78 CE1 PHE A 32 5.271 6.662 -14.864 1.00 0.00 C ATOM 79 CE2 PHE A 32 3.698 7.069 -13.158 1.00 0.00 C ATOM 80 CZ PHE A 32 4.015 6.520 -14.362 1.00 0.00 C ATOM 0 H PHE A 32 7.938 8.649 -9.894 1.00 0.00 H new ATOM 0 HA PHE A 32 8.187 6.879 -12.208 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.549 9.052 -11.204 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.272 9.595 -12.705 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.248 7.497 -14.532 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.426 8.227 -11.471 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.523 6.226 -15.820 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.701 6.956 -12.759 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.270 5.972 -14.919 1.00 0.00 H new ATOM 90 N SER A 33 10.506 8.739 -11.694 1.00 0.00 N ATOM 91 CA SER A 33 11.721 9.369 -12.185 1.00 0.00 C ATOM 92 C SER A 33 12.837 8.330 -12.306 1.00 0.00 C ATOM 93 O SER A 33 13.552 8.295 -13.306 1.00 0.00 O ATOM 94 CB SER A 33 12.157 10.514 -11.269 1.00 0.00 C ATOM 95 OG SER A 33 13.438 10.276 -10.692 1.00 0.00 O ATOM 0 H SER A 33 10.542 8.446 -10.718 1.00 0.00 H new ATOM 0 HA SER A 33 11.515 9.787 -13.170 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.182 11.444 -11.837 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.421 10.645 -10.476 1.00 0.00 H new ATOM 0 HG SER A 33 13.394 10.425 -9.724 1.00 0.00 H new ATOM 101 N CYS A 34 12.952 7.508 -11.273 1.00 0.00 N ATOM 102 CA CYS A 34 13.969 6.471 -11.250 1.00 0.00 C ATOM 103 C CYS A 34 13.282 5.120 -11.457 1.00 0.00 C ATOM 104 O CYS A 34 13.854 4.216 -12.064 1.00 0.00 O ATOM 105 CB CYS A 34 14.783 6.505 -9.954 1.00 0.00 C ATOM 106 SG CYS A 34 13.665 6.387 -8.510 1.00 0.00 S ATOM 0 H CYS A 34 12.357 7.540 -10.445 1.00 0.00 H new ATOM 0 HA CYS A 34 14.684 6.641 -12.055 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.496 5.681 -9.941 1.00 0.00 H new ATOM 0 HB3 CYS A 34 15.361 7.427 -9.902 1.00 0.00 H new ATOM 111 N GLY A 35 12.065 5.025 -10.942 1.00 0.00 N ATOM 112 CA GLY A 35 11.295 3.800 -11.063 1.00 0.00 C ATOM 113 C GLY A 35 11.486 2.908 -9.835 1.00 0.00 C ATOM 114 O GLY A 35 11.341 1.689 -9.919 1.00 0.00 O ATOM 0 H GLY A 35 11.593 5.777 -10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.238 4.041 -11.181 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.601 3.261 -11.959 1.00 0.00 H new ATOM 118 N LYS A 36 11.810 3.549 -8.722 1.00 0.00 N ATOM 119 CA LYS A 36 12.024 2.830 -7.478 1.00 0.00 C ATOM 120 C LYS A 36 10.785 2.974 -6.591 1.00 0.00 C ATOM 121 O LYS A 36 9.789 3.566 -7.003 1.00 0.00 O ATOM 122 CB LYS A 36 13.319 3.292 -6.807 1.00 0.00 C ATOM 123 CG LYS A 36 13.890 2.196 -5.905 1.00 0.00 C ATOM 124 CD LYS A 36 13.881 2.632 -4.438 1.00 0.00 C ATOM 125 CE LYS A 36 15.142 3.427 -4.095 1.00 0.00 C ATOM 126 NZ LYS A 36 15.857 2.800 -2.961 1.00 0.00 N ATOM 0 H LYS A 36 11.930 4.560 -8.656 1.00 0.00 H new ATOM 0 HA LYS A 36 12.156 1.765 -7.671 1.00 0.00 H new ATOM 0 HB2 LYS A 36 14.052 3.560 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.128 4.189 -6.219 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.305 1.284 -6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.909 1.962 -6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.998 3.240 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.813 1.755 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 36 15.797 3.474 -4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.875 4.453 -3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 16.711 3.352 -2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.235 2.778 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.129 1.829 -3.216 1.00 0.00 H new ATOM 140 N THR A 37 10.889 2.424 -5.390 1.00 0.00 N ATOM 141 CA THR A 37 9.790 2.485 -4.442 1.00 0.00 C ATOM 142 C THR A 37 10.254 3.119 -3.128 1.00 0.00 C ATOM 143 O THR A 37 11.380 2.892 -2.688 1.00 0.00 O ATOM 144 CB THR A 37 9.235 1.069 -4.270 1.00 0.00 C ATOM 145 OG1 THR A 37 10.181 0.427 -3.420 1.00 0.00 O ATOM 146 CG2 THR A 37 9.288 0.259 -5.566 1.00 0.00 C ATOM 0 H THR A 37 11.717 1.934 -5.052 1.00 0.00 H new ATOM 0 HA THR A 37 8.986 3.123 -4.809 1.00 0.00 H new ATOM 0 HB THR A 37 8.205 1.123 -3.917 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.898 -0.497 -3.255 1.00 0.00 H new ATOM 0 HG21 THR A 37 8.883 -0.737 -5.389 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.697 0.760 -6.333 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.322 0.176 -5.901 1.00 0.00 H new ATOM 154 N GLY A 38 9.361 3.902 -2.540 1.00 0.00 N ATOM 155 CA GLY A 38 9.665 4.571 -1.286 1.00 0.00 C ATOM 156 C GLY A 38 9.603 6.091 -1.446 1.00 0.00 C ATOM 157 O GLY A 38 9.970 6.831 -0.534 1.00 0.00 O ATOM 0 H GLY A 38 8.428 4.088 -2.908 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.958 4.253 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.658 4.278 -0.945 1.00 0.00 H new ATOM 161 N HIS A 39 9.136 6.513 -2.612 1.00 0.00 N ATOM 162 CA HIS A 39 9.022 7.932 -2.904 1.00 0.00 C ATOM 163 C HIS A 39 8.371 8.123 -4.276 1.00 0.00 C ATOM 164 O HIS A 39 8.451 7.244 -5.133 1.00 0.00 O ATOM 165 CB HIS A 39 10.384 8.621 -2.794 1.00 0.00 C ATOM 166 CG HIS A 39 11.373 8.199 -3.854 1.00 0.00 C ATOM 167 ND1 HIS A 39 11.871 6.911 -3.946 1.00 0.00 N ATOM 168 CD2 HIS A 39 11.951 8.908 -4.866 1.00 0.00 C ATOM 169 CE1 HIS A 39 12.710 6.859 -4.970 1.00 0.00 C ATOM 170 NE2 HIS A 39 12.758 8.098 -5.538 1.00 0.00 N ATOM 0 H HIS A 39 8.832 5.897 -3.366 1.00 0.00 H new ATOM 0 HA HIS A 39 8.378 8.408 -2.165 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.240 9.700 -2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 39 10.808 8.411 -1.812 1.00 0.00 H new ATOM 0 HD1 HIS A 39 11.633 6.134 -3.330 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.780 9.952 -5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 39 13.259 5.989 -5.297 1.00 0.00 H new ATOM 178 N ILE A 40 7.740 9.277 -4.440 1.00 0.00 N ATOM 179 CA ILE A 40 7.076 9.594 -5.693 1.00 0.00 C ATOM 180 C ILE A 40 7.986 10.489 -6.536 1.00 0.00 C ATOM 181 O ILE A 40 8.914 11.104 -6.013 1.00 0.00 O ATOM 182 CB ILE A 40 5.695 10.197 -5.428 1.00 0.00 C ATOM 183 CG1 ILE A 40 4.807 9.217 -4.659 1.00 0.00 C ATOM 184 CG2 ILE A 40 5.041 10.662 -6.731 1.00 0.00 C ATOM 185 CD1 ILE A 40 4.648 9.649 -3.200 1.00 0.00 C ATOM 0 H ILE A 40 7.675 10.003 -3.727 1.00 0.00 H new ATOM 0 HA ILE A 40 6.898 8.687 -6.270 1.00 0.00 H new ATOM 0 HB ILE A 40 5.822 11.078 -4.799 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.827 9.159 -5.134 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.241 8.218 -4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.061 11.087 -6.515 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.668 11.419 -7.203 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.928 9.813 -7.405 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.012 8.935 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.627 9.682 -2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.191 10.638 -3.161 1.00 0.00 H new ATOM 197 N LYS A 41 7.689 10.532 -7.826 1.00 0.00 N ATOM 198 CA LYS A 41 8.470 11.343 -8.747 1.00 0.00 C ATOM 199 C LYS A 41 8.619 12.754 -8.176 1.00 0.00 C ATOM 200 O LYS A 41 9.733 13.255 -8.035 1.00 0.00 O ATOM 201 CB LYS A 41 7.853 11.306 -10.147 1.00 0.00 C ATOM 202 CG LYS A 41 8.259 12.540 -10.956 1.00 0.00 C ATOM 203 CD LYS A 41 7.115 13.554 -11.019 1.00 0.00 C ATOM 204 CE LYS A 41 7.553 14.832 -11.738 1.00 0.00 C ATOM 205 NZ LYS A 41 7.670 15.952 -10.776 1.00 0.00 N ATOM 0 H LYS A 41 6.919 10.019 -8.256 1.00 0.00 H new ATOM 0 HA LYS A 41 9.475 10.936 -8.856 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.175 10.404 -10.667 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.767 11.259 -10.069 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.136 13.003 -10.504 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.541 12.241 -11.966 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.263 13.115 -11.538 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.783 13.796 -10.009 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.510 14.668 -12.233 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.831 15.085 -12.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.868 16.833 -11.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.779 16.052 -10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.445 15.758 -10.110 1.00 0.00 H new ATOM 219 N ARG A 42 7.481 13.356 -7.865 1.00 0.00 N ATOM 220 CA ARG A 42 7.471 14.700 -7.312 1.00 0.00 C ATOM 221 C ARG A 42 8.298 14.751 -6.027 1.00 0.00 C ATOM 222 O ARG A 42 8.875 15.786 -5.696 1.00 0.00 O ATOM 223 CB ARG A 42 6.043 15.162 -7.013 1.00 0.00 C ATOM 224 CG ARG A 42 5.506 14.494 -5.746 1.00 0.00 C ATOM 225 CD ARG A 42 3.997 14.707 -5.612 1.00 0.00 C ATOM 226 NE ARG A 42 3.728 15.884 -4.753 1.00 0.00 N ATOM 227 CZ ARG A 42 3.694 17.147 -5.199 1.00 0.00 C ATOM 228 NH1 ARG A 42 3.914 17.406 -6.496 1.00 0.00 N ATOM 229 NH2 ARG A 42 3.442 18.151 -4.349 1.00 0.00 N ATOM 0 H ARG A 42 6.559 12.938 -7.985 1.00 0.00 H new ATOM 0 HA ARG A 42 7.908 15.368 -8.055 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.025 16.245 -6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.395 14.924 -7.857 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.725 13.427 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.014 14.902 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.553 14.855 -6.596 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.532 13.819 -5.183 1.00 0.00 H new ATOM 0 HE ARG A 42 3.558 15.723 -3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.107 16.642 -7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.888 18.367 -6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.276 17.954 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.416 19.112 -4.689 1.00 0.00 H new ATOM 243 N ASP A 43 8.328 13.622 -5.334 1.00 0.00 N ATOM 244 CA ASP A 43 9.075 13.526 -4.092 1.00 0.00 C ATOM 245 C ASP A 43 10.560 13.339 -4.407 1.00 0.00 C ATOM 246 O ASP A 43 11.418 13.659 -3.584 1.00 0.00 O ATOM 247 CB ASP A 43 8.613 12.324 -3.263 1.00 0.00 C ATOM 248 CG ASP A 43 7.097 12.193 -3.105 1.00 0.00 C ATOM 249 OD1 ASP A 43 6.395 13.109 -3.584 1.00 0.00 O ATOM 250 OD2 ASP A 43 6.675 11.177 -2.511 1.00 0.00 O ATOM 0 H ASP A 43 7.847 12.766 -5.609 1.00 0.00 H new ATOM 0 HA ASP A 43 8.906 14.442 -3.526 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.995 11.414 -3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.062 12.391 -2.272 1.00 0.00 H new ATOM 255 N CYS A 44 10.819 12.823 -5.599 1.00 0.00 N ATOM 256 CA CYS A 44 12.186 12.590 -6.033 1.00 0.00 C ATOM 257 C CYS A 44 12.761 13.915 -6.539 1.00 0.00 C ATOM 258 O CYS A 44 12.083 14.662 -7.243 1.00 0.00 O ATOM 259 CB CYS A 44 12.263 11.492 -7.095 1.00 0.00 C ATOM 260 SG CYS A 44 13.923 10.722 -7.079 1.00 0.00 S ATOM 0 H CYS A 44 10.105 12.559 -6.278 1.00 0.00 H new ATOM 0 HA CYS A 44 12.782 12.233 -5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.501 10.736 -6.905 1.00 0.00 H new ATOM 0 HB3 CYS A 44 12.057 11.912 -8.080 1.00 0.00 H new ATOM 265 N LYS A 45 14.006 14.166 -6.160 1.00 0.00 N ATOM 266 CA LYS A 45 14.680 15.387 -6.568 1.00 0.00 C ATOM 267 C LYS A 45 13.724 16.571 -6.403 1.00 0.00 C ATOM 268 O LYS A 45 12.999 16.921 -7.333 1.00 0.00 O ATOM 269 CB LYS A 45 15.243 15.243 -7.983 1.00 0.00 C ATOM 270 CG LYS A 45 15.856 16.559 -8.466 1.00 0.00 C ATOM 271 CD LYS A 45 15.850 16.638 -9.994 1.00 0.00 C ATOM 272 CE LYS A 45 15.069 17.862 -10.476 1.00 0.00 C ATOM 273 NZ LYS A 45 14.374 17.565 -11.749 1.00 0.00 N ATOM 0 H LYS A 45 14.565 13.545 -5.575 1.00 0.00 H new ATOM 0 HA LYS A 45 15.541 15.579 -5.927 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.999 14.458 -7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.450 14.936 -8.664 1.00 0.00 H new ATOM 0 HG2 LYS A 45 15.297 17.398 -8.053 1.00 0.00 H new ATOM 0 HG3 LYS A 45 16.878 16.645 -8.098 1.00 0.00 H new ATOM 0 HD2 LYS A 45 16.874 16.687 -10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 45 15.405 15.733 -10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 45 14.343 18.159 -9.719 1.00 0.00 H new ATOM 0 HE3 LYS A 45 15.748 18.703 -10.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 13.849 18.406 -12.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 15.073 17.304 -12.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.711 16.776 -11.607 1.00 0.00 H new ATOM 287 N GLU A 46 13.755 17.154 -5.214 1.00 0.00 N ATOM 288 CA GLU A 46 12.901 18.291 -4.916 1.00 0.00 C ATOM 289 C GLU A 46 13.337 19.511 -5.730 1.00 0.00 C ATOM 290 O GLU A 46 12.520 20.374 -6.048 1.00 0.00 O ATOM 291 CB GLU A 46 12.905 18.602 -3.418 1.00 0.00 C ATOM 292 CG GLU A 46 14.284 19.083 -2.961 1.00 0.00 C ATOM 293 CD GLU A 46 14.647 18.491 -1.597 1.00 0.00 C ATOM 294 OE1 GLU A 46 15.190 17.365 -1.594 1.00 0.00 O ATOM 295 OE2 GLU A 46 14.373 19.177 -0.590 1.00 0.00 O ATOM 0 H GLU A 46 14.358 16.860 -4.446 1.00 0.00 H new ATOM 0 HA GLU A 46 11.879 18.037 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.159 19.366 -3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.623 17.711 -2.857 1.00 0.00 H new ATOM 0 HG2 GLU A 46 15.035 18.797 -3.697 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.293 20.171 -2.903 1.00 0.00 H new ATOM 302 N GLU A 47 14.624 19.542 -6.045 1.00 0.00 N ATOM 303 CA GLU A 47 15.178 20.642 -6.817 1.00 0.00 C ATOM 304 C GLU A 47 15.293 20.250 -8.291 1.00 0.00 C ATOM 305 O GLU A 47 15.849 20.999 -9.094 1.00 0.00 O ATOM 306 CB GLU A 47 16.534 21.075 -6.256 1.00 0.00 C ATOM 307 CG GLU A 47 16.571 22.587 -6.016 1.00 0.00 C ATOM 308 CD GLU A 47 16.100 22.928 -4.601 1.00 0.00 C ATOM 309 OE1 GLU A 47 15.074 22.344 -4.188 1.00 0.00 O ATOM 310 OE2 GLU A 47 16.775 23.765 -3.964 1.00 0.00 O ATOM 0 H GLU A 47 15.298 18.824 -5.780 1.00 0.00 H new ATOM 0 HA GLU A 47 14.501 21.493 -6.740 1.00 0.00 H new ATOM 0 HB2 GLU A 47 16.729 20.550 -5.321 1.00 0.00 H new ATOM 0 HB3 GLU A 47 17.326 20.794 -6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.585 22.958 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.937 23.090 -6.746 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 13.545 8.479 -7.425 1.00 0.00 ZN