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 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= -0.0379 (180deg=-0.336) USER MOD Single : A 37 THR OG1 : rot 121:sc= 0.0127 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 2.045 1.572 -0.873 1.00 0.00 C ATOM 4 O LYS A 27 3.199 1.717 -0.472 1.00 0.00 O ATOM 5 CB LYS A 27 0.748 -0.309 -2.033 1.00 0.00 C ATOM 6 CG LYS A 27 1.467 -1.585 -2.475 1.00 0.00 C ATOM 7 CD LYS A 27 0.595 -2.401 -3.432 1.00 0.00 C ATOM 8 CE LYS A 27 -0.513 -3.134 -2.673 1.00 0.00 C ATOM 9 NZ LYS A 27 -1.206 -4.090 -3.564 1.00 0.00 N ATOM 0 HA LYS A 27 2.088 -0.502 -0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.315 -0.513 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.834 0.450 -2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.407 -1.327 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.717 -2.187 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.154 -1.742 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.213 -3.122 -3.967 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.089 -3.664 -1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.228 -2.413 -2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.955 -4.579 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.628 -3.576 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.523 -4.788 -3.922 1.00 0.00 H new ATOM 23 N GLY A 28 1.328 2.524 -1.451 1.00 0.00 N ATOM 24 CA GLY A 28 1.875 3.854 -1.659 1.00 0.00 C ATOM 25 C GLY A 28 0.822 4.794 -2.246 1.00 0.00 C ATOM 26 O GLY A 28 0.446 5.781 -1.617 1.00 0.00 O ATOM 0 H GLY A 28 0.371 2.401 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.237 4.254 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.732 3.798 -2.330 1.00 0.00 H new ATOM 30 N PRO A 29 0.365 4.447 -3.480 1.00 0.00 N ATOM 31 CA PRO A 29 -0.638 5.249 -4.159 1.00 0.00 C ATOM 32 C PRO A 29 -2.023 5.033 -3.546 1.00 0.00 C ATOM 33 O PRO A 29 -2.451 3.894 -3.358 1.00 0.00 O ATOM 34 CB PRO A 29 -0.560 4.824 -5.616 1.00 0.00 C ATOM 35 CG PRO A 29 0.150 3.479 -5.620 1.00 0.00 C ATOM 36 CD PRO A 29 0.788 3.285 -4.255 1.00 0.00 C ATOM 0 HA PRO A 29 -0.458 6.319 -4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -1.555 4.742 -6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.012 5.557 -6.208 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.556 2.675 -5.829 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.908 3.450 -6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.455 2.357 -3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.874 3.233 -4.329 1.00 0.00 H new ATOM 44 N VAL A 30 -2.684 6.142 -3.252 1.00 0.00 N ATOM 45 CA VAL A 30 -4.012 6.087 -2.664 1.00 0.00 C ATOM 46 C VAL A 30 -5.060 6.269 -3.764 1.00 0.00 C ATOM 47 O VAL A 30 -4.910 7.127 -4.632 1.00 0.00 O ATOM 48 CB VAL A 30 -4.132 7.125 -1.545 1.00 0.00 C ATOM 49 CG1 VAL A 30 -3.966 8.544 -2.094 1.00 0.00 C ATOM 50 CG2 VAL A 30 -5.460 6.978 -0.801 1.00 0.00 C ATOM 0 H VAL A 30 -2.326 7.084 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.187 5.113 -2.206 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.327 6.944 -0.833 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.056 9.262 -1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.985 8.642 -2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.740 8.740 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.520 7.727 -0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.285 7.120 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.523 5.982 -0.362 1.00 0.00 H new ATOM 60 N CYS A 31 -6.096 5.448 -3.690 1.00 0.00 N ATOM 61 CA CYS A 31 -7.169 5.508 -4.669 1.00 0.00 C ATOM 62 C CYS A 31 -8.268 6.420 -4.122 1.00 0.00 C ATOM 63 O CYS A 31 -8.921 6.088 -3.134 1.00 0.00 O ATOM 64 CB CYS A 31 -7.701 4.114 -5.010 1.00 0.00 C ATOM 65 SG CYS A 31 -8.928 4.227 -6.363 1.00 0.00 S ATOM 0 H CYS A 31 -6.216 4.738 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.789 5.920 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.878 3.464 -5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.159 3.665 -4.129 1.00 0.00 H new ATOM 70 N PHE A 32 -8.439 7.553 -4.787 1.00 0.00 N ATOM 71 CA PHE A 32 -9.447 8.515 -4.381 1.00 0.00 C ATOM 72 C PHE A 32 -10.817 8.154 -4.961 1.00 0.00 C ATOM 73 O PHE A 32 -11.743 8.963 -4.926 1.00 0.00 O ATOM 74 CB PHE A 32 -9.016 9.876 -4.933 1.00 0.00 C ATOM 75 CG PHE A 32 -7.565 10.244 -4.617 1.00 0.00 C ATOM 76 CD1 PHE A 32 -6.566 9.845 -5.448 1.00 0.00 C ATOM 77 CD2 PHE A 32 -7.274 10.969 -3.503 1.00 0.00 C ATOM 78 CE1 PHE A 32 -5.219 10.187 -5.155 1.00 0.00 C ATOM 79 CE2 PHE A 32 -5.928 11.310 -3.210 1.00 0.00 C ATOM 80 CZ PHE A 32 -4.928 10.912 -4.042 1.00 0.00 C ATOM 0 H PHE A 32 -7.895 7.826 -5.606 1.00 0.00 H new ATOM 0 HA PHE A 32 -9.534 8.525 -3.294 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -9.153 9.878 -6.014 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -9.672 10.646 -4.527 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.797 9.268 -6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -8.067 11.285 -2.842 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.426 9.871 -5.816 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.697 11.886 -2.326 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.904 11.172 -3.819 1.00 0.00 H new ATOM 90 N SER A 33 -10.900 6.939 -5.482 1.00 0.00 N ATOM 91 CA SER A 33 -12.140 6.460 -6.069 1.00 0.00 C ATOM 92 C SER A 33 -12.789 5.423 -5.149 1.00 0.00 C ATOM 93 O SER A 33 -13.996 5.462 -4.917 1.00 0.00 O ATOM 94 CB SER A 33 -11.899 5.862 -7.456 1.00 0.00 C ATOM 95 OG SER A 33 -13.119 5.573 -8.133 1.00 0.00 O ATOM 0 H SER A 33 -10.129 6.272 -5.510 1.00 0.00 H new ATOM 0 HA SER A 33 -12.814 7.309 -6.182 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.309 6.558 -8.053 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.313 4.948 -7.360 1.00 0.00 H new ATOM 0 HG SER A 33 -13.093 4.656 -8.477 1.00 0.00 H new ATOM 101 N CYS A 34 -11.958 4.519 -4.652 1.00 0.00 N ATOM 102 CA CYS A 34 -12.435 3.472 -3.763 1.00 0.00 C ATOM 103 C CYS A 34 -11.954 3.790 -2.346 1.00 0.00 C ATOM 104 O CYS A 34 -12.659 3.522 -1.373 1.00 0.00 O ATOM 105 CB CYS A 34 -11.978 2.087 -4.224 1.00 0.00 C ATOM 106 SG CYS A 34 -10.154 2.048 -4.377 1.00 0.00 S ATOM 0 H CYS A 34 -10.957 4.489 -4.848 1.00 0.00 H new ATOM 0 HA CYS A 34 -13.525 3.446 -3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.308 1.331 -3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -12.437 1.844 -5.182 1.00 0.00 H new ATOM 111 N GLY A 35 -10.759 4.357 -2.273 1.00 0.00 N ATOM 112 CA GLY A 35 -10.177 4.714 -0.991 1.00 0.00 C ATOM 113 C GLY A 35 -9.229 3.620 -0.496 1.00 0.00 C ATOM 114 O GLY A 35 -9.027 3.466 0.708 1.00 0.00 O ATOM 0 H GLY A 35 -10.178 4.578 -3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.635 5.655 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -10.969 4.872 -0.259 1.00 0.00 H new ATOM 118 N LYS A 36 -8.672 2.888 -1.449 1.00 0.00 N ATOM 119 CA LYS A 36 -7.750 1.813 -1.125 1.00 0.00 C ATOM 120 C LYS A 36 -6.319 2.270 -1.411 1.00 0.00 C ATOM 121 O LYS A 36 -6.093 3.421 -1.783 1.00 0.00 O ATOM 122 CB LYS A 36 -8.144 0.529 -1.860 1.00 0.00 C ATOM 123 CG LYS A 36 -8.255 -0.647 -0.888 1.00 0.00 C ATOM 124 CD LYS A 36 -9.618 -0.656 -0.193 1.00 0.00 C ATOM 125 CE LYS A 36 -10.671 -1.352 -1.057 1.00 0.00 C ATOM 126 NZ LYS A 36 -10.426 -2.812 -1.096 1.00 0.00 N ATOM 0 H LYS A 36 -8.842 3.018 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.802 1.574 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.096 0.675 -2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.403 0.303 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.111 -1.584 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.463 -0.583 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.537 -1.165 0.767 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.931 0.367 0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.666 -1.155 -0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.647 -0.946 -2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.302 -3.304 -1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.683 -3.021 -1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.121 -3.138 -0.157 1.00 0.00 H new ATOM 140 N THR A 37 -5.388 1.346 -1.227 1.00 0.00 N ATOM 141 CA THR A 37 -3.984 1.640 -1.460 1.00 0.00 C ATOM 142 C THR A 37 -3.390 0.647 -2.461 1.00 0.00 C ATOM 143 O THR A 37 -3.799 -0.512 -2.508 1.00 0.00 O ATOM 144 CB THR A 37 -3.270 1.639 -0.107 1.00 0.00 C ATOM 145 OG1 THR A 37 -3.121 0.258 0.207 1.00 0.00 O ATOM 146 CG2 THR A 37 -4.149 2.185 1.021 1.00 0.00 C ATOM 0 H THR A 37 -5.578 0.392 -0.919 1.00 0.00 H new ATOM 0 HA THR A 37 -3.856 2.624 -1.911 1.00 0.00 H new ATOM 0 HB THR A 37 -2.360 2.234 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.170 0.047 0.313 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.594 2.162 1.959 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.436 3.212 0.794 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.044 1.571 1.114 1.00 0.00 H new ATOM 154 N GLY A 38 -2.434 1.137 -3.237 1.00 0.00 N ATOM 155 CA GLY A 38 -1.780 0.308 -4.234 1.00 0.00 C ATOM 156 C GLY A 38 -2.120 0.780 -5.649 1.00 0.00 C ATOM 157 O GLY A 38 -1.780 0.117 -6.627 1.00 0.00 O ATOM 0 H GLY A 38 -2.097 2.099 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.701 0.339 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.089 -0.730 -4.109 1.00 0.00 H new ATOM 161 N HIS A 39 -2.788 1.924 -5.712 1.00 0.00 N ATOM 162 CA HIS A 39 -3.178 2.492 -6.992 1.00 0.00 C ATOM 163 C HIS A 39 -3.847 3.850 -6.767 1.00 0.00 C ATOM 164 O HIS A 39 -4.394 4.106 -5.696 1.00 0.00 O ATOM 165 CB HIS A 39 -4.061 1.518 -7.773 1.00 0.00 C ATOM 166 CG HIS A 39 -5.432 1.315 -7.173 1.00 0.00 C ATOM 167 ND1 HIS A 39 -5.649 0.549 -6.040 1.00 0.00 N ATOM 168 CD2 HIS A 39 -6.653 1.787 -7.558 1.00 0.00 C ATOM 169 CE1 HIS A 39 -6.945 0.565 -5.767 1.00 0.00 C ATOM 170 NE2 HIS A 39 -7.566 1.332 -6.708 1.00 0.00 N ATOM 0 H HIS A 39 -3.068 2.472 -4.899 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.292 2.659 -7.605 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.173 1.884 -8.794 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.556 0.554 -7.833 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.933 0.056 -5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.844 2.423 -8.410 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.426 0.059 -4.943 1.00 0.00 H new ATOM 178 N ILE A 40 -3.781 4.683 -7.795 1.00 0.00 N ATOM 179 CA ILE A 40 -4.373 6.008 -7.722 1.00 0.00 C ATOM 180 C ILE A 40 -5.726 5.996 -8.438 1.00 0.00 C ATOM 181 O ILE A 40 -6.001 5.104 -9.239 1.00 0.00 O ATOM 182 CB ILE A 40 -3.402 7.059 -8.262 1.00 0.00 C ATOM 183 CG1 ILE A 40 -2.106 7.077 -7.448 1.00 0.00 C ATOM 184 CG2 ILE A 40 -4.062 8.439 -8.318 1.00 0.00 C ATOM 185 CD1 ILE A 40 -0.962 6.421 -8.224 1.00 0.00 C ATOM 0 H ILE A 40 -3.327 4.466 -8.682 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.562 6.285 -6.685 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.138 6.787 -9.284 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.841 8.105 -7.202 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.258 6.553 -6.504 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.350 9.167 -8.705 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.933 8.400 -8.972 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.374 8.734 -7.316 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.053 6.447 -7.623 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.220 5.386 -8.447 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.797 6.962 -9.156 1.00 0.00 H new ATOM 197 N LYS A 41 -6.535 6.996 -8.121 1.00 0.00 N ATOM 198 CA LYS A 41 -7.853 7.112 -8.724 1.00 0.00 C ATOM 199 C LYS A 41 -7.728 6.973 -10.243 1.00 0.00 C ATOM 200 O LYS A 41 -8.401 6.142 -10.850 1.00 0.00 O ATOM 201 CB LYS A 41 -8.532 8.409 -8.279 1.00 0.00 C ATOM 202 CG LYS A 41 -9.773 8.696 -9.127 1.00 0.00 C ATOM 203 CD LYS A 41 -9.655 10.048 -9.832 1.00 0.00 C ATOM 204 CE LYS A 41 -10.301 11.159 -9.001 1.00 0.00 C ATOM 205 NZ LYS A 41 -11.765 11.183 -9.218 1.00 0.00 N ATOM 0 H LYS A 41 -6.304 7.733 -7.455 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.502 6.305 -8.382 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.814 8.335 -7.229 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.830 9.239 -8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.903 7.906 -9.867 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.660 8.688 -8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.604 10.282 -10.004 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.134 9.995 -10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.086 11.002 -7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.871 12.123 -9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.188 11.942 -8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.964 11.354 -10.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.173 10.269 -8.935 1.00 0.00 H new ATOM 219 N ARG A 42 -6.862 7.799 -10.812 1.00 0.00 N ATOM 220 CA ARG A 42 -6.641 7.778 -12.247 1.00 0.00 C ATOM 221 C ARG A 42 -6.191 6.386 -12.696 1.00 0.00 C ATOM 222 O ARG A 42 -6.467 5.972 -13.820 1.00 0.00 O ATOM 223 CB ARG A 42 -5.584 8.804 -12.657 1.00 0.00 C ATOM 224 CG ARG A 42 -4.295 8.613 -11.854 1.00 0.00 C ATOM 225 CD ARG A 42 -3.093 8.427 -12.783 1.00 0.00 C ATOM 226 NE ARG A 42 -2.920 9.626 -13.634 1.00 0.00 N ATOM 227 CZ ARG A 42 -2.448 10.799 -13.193 1.00 0.00 C ATOM 228 NH1 ARG A 42 -2.097 10.939 -11.906 1.00 0.00 N ATOM 229 NH2 ARG A 42 -2.326 11.834 -14.036 1.00 0.00 N ATOM 0 H ARG A 42 -6.305 8.487 -10.305 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.584 8.032 -12.730 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.371 8.707 -13.722 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -5.969 9.811 -12.499 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.132 9.478 -11.211 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.393 7.745 -11.202 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.192 8.255 -12.195 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.239 7.546 -13.408 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.177 9.554 -14.619 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.190 10.152 -11.264 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.737 11.832 -11.570 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.593 11.729 -15.015 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.966 12.727 -13.699 1.00 0.00 H new ATOM 243 N ASP A 43 -5.507 5.701 -11.791 1.00 0.00 N ATOM 244 CA ASP A 43 -5.015 4.364 -12.079 1.00 0.00 C ATOM 245 C ASP A 43 -6.152 3.357 -11.889 1.00 0.00 C ATOM 246 O ASP A 43 -6.109 2.257 -12.437 1.00 0.00 O ATOM 247 CB ASP A 43 -3.878 3.979 -11.130 1.00 0.00 C ATOM 248 CG ASP A 43 -2.821 5.063 -10.915 1.00 0.00 C ATOM 249 OD1 ASP A 43 -2.910 6.091 -11.621 1.00 0.00 O ATOM 250 OD2 ASP A 43 -1.947 4.839 -10.050 1.00 0.00 O ATOM 0 H ASP A 43 -5.282 6.047 -10.858 1.00 0.00 H new ATOM 0 HA ASP A 43 -4.647 4.353 -13.105 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.306 3.713 -10.163 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.388 3.086 -11.518 1.00 0.00 H new ATOM 255 N CYS A 44 -7.141 3.769 -11.109 1.00 0.00 N ATOM 256 CA CYS A 44 -8.286 2.916 -10.840 1.00 0.00 C ATOM 257 C CYS A 44 -9.194 2.928 -12.071 1.00 0.00 C ATOM 258 O CYS A 44 -9.354 3.962 -12.719 1.00 0.00 O ATOM 259 CB CYS A 44 -9.032 3.351 -9.577 1.00 0.00 C ATOM 260 SG CYS A 44 -9.992 1.948 -8.901 1.00 0.00 S ATOM 0 H CYS A 44 -7.173 4.682 -10.655 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.947 1.898 -10.650 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.322 3.709 -8.831 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -9.699 4.181 -9.807 1.00 0.00 H new ATOM 265 N LYS A 45 -9.767 1.768 -12.357 1.00 0.00 N ATOM 266 CA LYS A 45 -10.655 1.633 -13.499 1.00 0.00 C ATOM 267 C LYS A 45 -12.076 2.014 -13.081 1.00 0.00 C ATOM 268 O LYS A 45 -12.960 1.160 -13.023 1.00 0.00 O ATOM 269 CB LYS A 45 -10.546 0.229 -14.099 1.00 0.00 C ATOM 270 CG LYS A 45 -10.828 0.253 -15.602 1.00 0.00 C ATOM 271 CD LYS A 45 -9.540 0.059 -16.405 1.00 0.00 C ATOM 272 CE LYS A 45 -9.732 0.485 -17.862 1.00 0.00 C ATOM 273 NZ LYS A 45 -8.451 0.950 -18.440 1.00 0.00 N ATOM 0 H LYS A 45 -9.633 0.913 -11.817 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.361 2.318 -14.294 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.548 -0.171 -13.919 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.251 -0.438 -13.603 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.540 -0.533 -15.855 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.291 1.202 -15.874 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.736 0.641 -15.955 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.237 -0.987 -16.365 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.118 -0.352 -18.444 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.474 1.282 -17.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.600 1.235 -19.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.099 1.762 -17.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.753 0.180 -18.403 1.00 0.00 H new ATOM 287 N GLU A 46 -12.253 3.298 -12.803 1.00 0.00 N ATOM 288 CA GLU A 46 -13.552 3.803 -12.393 1.00 0.00 C ATOM 289 C GLU A 46 -14.440 4.037 -13.617 1.00 0.00 C ATOM 290 O GLU A 46 -15.657 3.869 -13.547 1.00 0.00 O ATOM 291 CB GLU A 46 -13.408 5.083 -11.568 1.00 0.00 C ATOM 292 CG GLU A 46 -12.730 6.186 -12.382 1.00 0.00 C ATOM 293 CD GLU A 46 -12.800 7.529 -11.651 1.00 0.00 C ATOM 294 OE1 GLU A 46 -13.839 7.766 -10.999 1.00 0.00 O ATOM 295 OE2 GLU A 46 -11.812 8.287 -11.761 1.00 0.00 O ATOM 0 H GLU A 46 -11.518 4.003 -12.854 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.028 3.054 -11.760 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -14.391 5.421 -11.239 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -12.825 4.878 -10.670 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.689 5.921 -12.564 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.212 6.272 -13.356 1.00 0.00 H new ATOM 302 N GLU A 47 -13.798 4.421 -14.710 1.00 0.00 N ATOM 303 CA GLU A 47 -14.516 4.680 -15.947 1.00 0.00 C ATOM 304 C GLU A 47 -14.097 3.676 -17.023 1.00 0.00 C ATOM 305 O GLU A 47 -13.460 2.667 -16.722 1.00 0.00 O ATOM 306 CB GLU A 47 -14.290 6.118 -16.421 1.00 0.00 C ATOM 307 CG GLU A 47 -12.825 6.347 -16.800 1.00 0.00 C ATOM 308 CD GLU A 47 -12.255 7.565 -16.071 1.00 0.00 C ATOM 309 OE1 GLU A 47 -12.722 7.820 -14.940 1.00 0.00 O ATOM 310 OE2 GLU A 47 -11.365 8.214 -16.662 1.00 0.00 O ATOM 0 H GLU A 47 -12.789 4.559 -14.765 1.00 0.00 H new ATOM 0 HA GLU A 47 -15.583 4.558 -15.758 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.928 6.326 -17.280 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.579 6.814 -15.633 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -12.239 5.462 -16.551 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -12.742 6.492 -17.877 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 -9.542 1.948 -6.645 1.00 0.00 ZN