USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 0.723 0.482 -2.104 1.00 0.00 C ATOM 4 O LYS A 27 1.146 1.394 -2.813 1.00 0.00 O ATOM 5 CB LYS A 27 2.051 -1.122 -0.611 1.00 0.00 C ATOM 6 CG LYS A 27 3.317 -1.000 0.241 1.00 0.00 C ATOM 7 CD LYS A 27 3.262 -1.947 1.442 1.00 0.00 C ATOM 8 CE LYS A 27 4.080 -3.213 1.179 1.00 0.00 C ATOM 9 NZ LYS A 27 3.592 -4.329 2.020 1.00 0.00 N ATOM 0 HA LYS A 27 2.103 0.982 -0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.380 -1.859 -0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.311 -1.484 -1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.192 -1.228 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.429 0.027 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.645 -1.440 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.226 -2.216 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.010 -3.486 0.126 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.132 -3.024 1.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.158 -5.181 1.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.681 -4.072 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.594 -4.520 1.799 1.00 0.00 H new ATOM 23 N GLY A 28 -0.262 -0.337 -2.440 1.00 0.00 N ATOM 24 CA GLY A 28 -0.935 -0.210 -3.721 1.00 0.00 C ATOM 25 C GLY A 28 0.006 -0.569 -4.874 1.00 0.00 C ATOM 26 O GLY A 28 1.224 -0.588 -4.703 1.00 0.00 O ATOM 0 H GLY A 28 -0.610 -1.091 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.808 -0.862 -3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.296 0.811 -3.846 1.00 0.00 H new ATOM 30 N PRO A 29 -0.611 -0.851 -6.053 1.00 0.00 N ATOM 31 CA PRO A 29 0.157 -1.207 -7.233 1.00 0.00 C ATOM 32 C PRO A 29 0.832 0.024 -7.841 1.00 0.00 C ATOM 33 O PRO A 29 0.197 1.064 -8.011 1.00 0.00 O ATOM 34 CB PRO A 29 -0.844 -1.861 -8.171 1.00 0.00 C ATOM 35 CG PRO A 29 -2.217 -1.430 -7.683 1.00 0.00 C ATOM 36 CD PRO A 29 -2.051 -0.838 -6.292 1.00 0.00 C ATOM 0 HA PRO A 29 0.978 -1.888 -7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.679 -1.544 -9.201 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.746 -2.946 -8.152 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.650 -0.695 -8.362 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -2.898 -2.281 -7.657 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -2.452 0.175 -6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.582 -1.428 -5.545 1.00 0.00 H new ATOM 44 N VAL A 30 2.110 -0.133 -8.152 1.00 0.00 N ATOM 45 CA VAL A 30 2.877 0.953 -8.738 1.00 0.00 C ATOM 46 C VAL A 30 2.902 0.792 -10.259 1.00 0.00 C ATOM 47 O VAL A 30 3.146 -0.301 -10.767 1.00 0.00 O ATOM 48 CB VAL A 30 4.275 0.999 -8.119 1.00 0.00 C ATOM 49 CG1 VAL A 30 5.048 -0.289 -8.413 1.00 0.00 C ATOM 50 CG2 VAL A 30 5.050 2.226 -8.603 1.00 0.00 C ATOM 0 H VAL A 30 2.634 -0.996 -8.009 1.00 0.00 H new ATOM 0 HA VAL A 30 2.408 1.912 -8.521 1.00 0.00 H new ATOM 0 HB VAL A 30 4.159 1.081 -7.038 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.038 -0.230 -7.962 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.509 -1.140 -7.996 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.147 -0.416 -9.491 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.040 2.234 -8.148 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.150 2.189 -9.688 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.513 3.131 -8.319 1.00 0.00 H new ATOM 60 N CYS A 31 2.645 1.897 -10.943 1.00 0.00 N ATOM 61 CA CYS A 31 2.634 1.892 -12.396 1.00 0.00 C ATOM 62 C CYS A 31 4.045 2.223 -12.888 1.00 0.00 C ATOM 63 O CYS A 31 4.541 3.326 -12.665 1.00 0.00 O ATOM 64 CB CYS A 31 1.592 2.862 -12.957 1.00 0.00 C ATOM 65 SG CYS A 31 1.515 2.710 -14.779 1.00 0.00 S ATOM 0 H CYS A 31 2.443 2.802 -10.518 1.00 0.00 H new ATOM 0 HA CYS A 31 2.347 0.904 -12.757 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.614 2.649 -12.524 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.848 3.885 -12.679 1.00 0.00 H new ATOM 70 N PHE A 32 4.651 1.247 -13.547 1.00 0.00 N ATOM 71 CA PHE A 32 5.996 1.420 -14.071 1.00 0.00 C ATOM 72 C PHE A 32 5.963 2.073 -15.454 1.00 0.00 C ATOM 73 O PHE A 32 6.957 2.052 -16.178 1.00 0.00 O ATOM 74 CB PHE A 32 6.611 0.026 -14.194 1.00 0.00 C ATOM 75 CG PHE A 32 7.951 -0.002 -14.934 1.00 0.00 C ATOM 76 CD1 PHE A 32 8.982 0.773 -14.502 1.00 0.00 C ATOM 77 CD2 PHE A 32 8.108 -0.798 -16.024 1.00 0.00 C ATOM 78 CE1 PHE A 32 10.224 0.748 -15.189 1.00 0.00 C ATOM 79 CE2 PHE A 32 9.352 -0.824 -16.711 1.00 0.00 C ATOM 80 CZ PHE A 32 10.383 -0.049 -16.278 1.00 0.00 C ATOM 0 H PHE A 32 4.236 0.333 -13.730 1.00 0.00 H new ATOM 0 HA PHE A 32 6.575 2.062 -13.407 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.751 -0.387 -13.195 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.908 -0.625 -14.713 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.856 1.407 -13.637 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.288 -1.411 -16.368 1.00 0.00 H new ATOM 0 HE1 PHE A 32 11.043 1.363 -14.846 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.479 -1.458 -17.576 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.328 -0.067 -16.800 1.00 0.00 H new ATOM 90 N SER A 33 4.810 2.639 -15.780 1.00 0.00 N ATOM 91 CA SER A 33 4.636 3.298 -17.064 1.00 0.00 C ATOM 92 C SER A 33 4.507 4.809 -16.864 1.00 0.00 C ATOM 93 O SER A 33 5.095 5.590 -17.610 1.00 0.00 O ATOM 94 CB SER A 33 3.411 2.752 -17.801 1.00 0.00 C ATOM 95 OG SER A 33 3.323 3.252 -19.132 1.00 0.00 O ATOM 0 H SER A 33 3.987 2.655 -15.177 1.00 0.00 H new ATOM 0 HA SER A 33 5.515 3.094 -17.676 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.458 1.663 -17.825 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.508 3.020 -17.252 1.00 0.00 H new ATOM 0 HG SER A 33 2.529 2.879 -19.570 1.00 0.00 H new ATOM 101 N CYS A 34 3.733 5.175 -15.852 1.00 0.00 N ATOM 102 CA CYS A 34 3.518 6.579 -15.544 1.00 0.00 C ATOM 103 C CYS A 34 4.249 6.901 -14.240 1.00 0.00 C ATOM 104 O CYS A 34 4.735 8.017 -14.055 1.00 0.00 O ATOM 105 CB CYS A 34 2.030 6.919 -15.463 1.00 0.00 C ATOM 106 SG CYS A 34 1.206 5.838 -14.237 1.00 0.00 S ATOM 0 H CYS A 34 3.247 4.524 -15.235 1.00 0.00 H new ATOM 0 HA CYS A 34 3.920 7.196 -16.347 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.902 7.964 -15.182 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.566 6.793 -16.441 1.00 0.00 H new ATOM 111 N GLY A 35 4.306 5.905 -13.368 1.00 0.00 N ATOM 112 CA GLY A 35 4.970 6.068 -12.086 1.00 0.00 C ATOM 113 C GLY A 35 3.978 6.509 -11.008 1.00 0.00 C ATOM 114 O GLY A 35 4.361 7.155 -10.034 1.00 0.00 O ATOM 0 H GLY A 35 3.903 4.981 -13.524 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.438 5.128 -11.792 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.767 6.806 -12.176 1.00 0.00 H new ATOM 118 N LYS A 36 2.723 6.142 -11.219 1.00 0.00 N ATOM 119 CA LYS A 36 1.674 6.491 -10.276 1.00 0.00 C ATOM 120 C LYS A 36 1.327 5.265 -9.428 1.00 0.00 C ATOM 121 O LYS A 36 1.959 4.218 -9.558 1.00 0.00 O ATOM 122 CB LYS A 36 0.473 7.091 -11.010 1.00 0.00 C ATOM 123 CG LYS A 36 -0.054 8.328 -10.279 1.00 0.00 C ATOM 124 CD LYS A 36 0.872 9.527 -10.491 1.00 0.00 C ATOM 125 CE LYS A 36 0.807 10.488 -9.302 1.00 0.00 C ATOM 126 NZ LYS A 36 2.084 11.221 -9.158 1.00 0.00 N ATOM 0 H LYS A 36 2.409 5.607 -12.028 1.00 0.00 H new ATOM 0 HA LYS A 36 2.020 7.265 -9.591 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.761 7.360 -12.026 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.319 6.346 -11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.054 8.569 -10.639 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.141 8.115 -9.213 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.896 9.180 -10.627 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.589 10.052 -11.403 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.011 11.195 -9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.595 9.932 -8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.023 11.869 -8.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.858 10.543 -9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.270 11.767 -10.023 1.00 0.00 H new ATOM 140 N THR A 37 0.322 5.436 -8.581 1.00 0.00 N ATOM 141 CA THR A 37 -0.117 4.357 -7.712 1.00 0.00 C ATOM 142 C THR A 37 -1.604 4.072 -7.928 1.00 0.00 C ATOM 143 O THR A 37 -2.385 4.987 -8.182 1.00 0.00 O ATOM 144 CB THR A 37 0.227 4.741 -6.272 1.00 0.00 C ATOM 145 OG1 THR A 37 -0.782 5.681 -5.913 1.00 0.00 O ATOM 146 CG2 THR A 37 1.531 5.535 -6.171 1.00 0.00 C ATOM 0 H THR A 37 -0.201 6.306 -8.478 1.00 0.00 H new ATOM 0 HA THR A 37 0.397 3.425 -7.946 1.00 0.00 H new ATOM 0 HB THR A 37 0.306 3.839 -5.665 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.636 5.982 -4.992 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.727 5.781 -5.127 1.00 0.00 H new ATOM 0 HG22 THR A 37 2.353 4.936 -6.563 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.443 6.454 -6.750 1.00 0.00 H new ATOM 154 N GLY A 38 -1.951 2.797 -7.817 1.00 0.00 N ATOM 155 CA GLY A 38 -3.330 2.380 -7.995 1.00 0.00 C ATOM 156 C GLY A 38 -3.468 1.440 -9.195 1.00 0.00 C ATOM 157 O GLY A 38 -4.574 1.035 -9.548 1.00 0.00 O ATOM 0 H GLY A 38 -1.300 2.040 -7.606 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.681 1.878 -7.093 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.963 3.256 -8.140 1.00 0.00 H new ATOM 161 N HIS A 39 -2.327 1.119 -9.788 1.00 0.00 N ATOM 162 CA HIS A 39 -2.306 0.234 -10.941 1.00 0.00 C ATOM 163 C HIS A 39 -0.857 -0.034 -11.355 1.00 0.00 C ATOM 164 O HIS A 39 0.030 0.771 -11.080 1.00 0.00 O ATOM 165 CB HIS A 39 -3.152 0.806 -12.081 1.00 0.00 C ATOM 166 CG HIS A 39 -2.564 2.041 -12.722 1.00 0.00 C ATOM 167 ND1 HIS A 39 -2.886 3.323 -12.313 1.00 0.00 N ATOM 168 CD2 HIS A 39 -1.672 2.175 -13.745 1.00 0.00 C ATOM 169 CE1 HIS A 39 -2.213 4.182 -13.064 1.00 0.00 C ATOM 170 NE2 HIS A 39 -1.461 3.469 -13.951 1.00 0.00 N ATOM 0 H HIS A 39 -1.411 1.456 -9.492 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.756 -0.723 -10.678 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.281 0.039 -12.845 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.144 1.045 -11.699 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.532 3.565 -11.561 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.215 1.365 -14.294 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.253 5.259 -12.987 1.00 0.00 H new ATOM 178 N ILE A 40 -0.663 -1.171 -12.009 1.00 0.00 N ATOM 179 CA ILE A 40 0.662 -1.556 -12.463 1.00 0.00 C ATOM 180 C ILE A 40 0.809 -1.208 -13.946 1.00 0.00 C ATOM 181 O ILE A 40 -0.186 -1.015 -14.643 1.00 0.00 O ATOM 182 CB ILE A 40 0.929 -3.029 -12.147 1.00 0.00 C ATOM 183 CG1 ILE A 40 0.861 -3.288 -10.641 1.00 0.00 C ATOM 184 CG2 ILE A 40 2.260 -3.486 -12.747 1.00 0.00 C ATOM 185 CD1 ILE A 40 -0.428 -4.023 -10.268 1.00 0.00 C ATOM 0 H ILE A 40 -1.402 -1.837 -12.235 1.00 0.00 H new ATOM 0 HA ILE A 40 1.427 -0.995 -11.926 1.00 0.00 H new ATOM 0 HB ILE A 40 0.144 -3.625 -12.612 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.723 -3.878 -10.331 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.913 -2.341 -10.103 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.425 -4.536 -12.508 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.233 -3.360 -13.829 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.071 -2.887 -12.332 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.451 -4.194 -9.192 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.288 -3.419 -10.557 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.465 -4.980 -10.789 1.00 0.00 H new ATOM 197 N LYS A 41 2.057 -1.140 -14.384 1.00 0.00 N ATOM 198 CA LYS A 41 2.347 -0.820 -15.772 1.00 0.00 C ATOM 199 C LYS A 41 1.495 -1.704 -16.683 1.00 0.00 C ATOM 200 O LYS A 41 0.775 -1.202 -17.544 1.00 0.00 O ATOM 201 CB LYS A 41 3.849 -0.924 -16.042 1.00 0.00 C ATOM 202 CG LYS A 41 4.120 -1.231 -17.517 1.00 0.00 C ATOM 203 CD LYS A 41 4.408 -2.719 -17.722 1.00 0.00 C ATOM 204 CE LYS A 41 5.348 -2.937 -18.911 1.00 0.00 C ATOM 205 NZ LYS A 41 5.930 -4.297 -18.870 1.00 0.00 N ATOM 0 H LYS A 41 2.879 -1.301 -13.803 1.00 0.00 H new ATOM 0 HA LYS A 41 2.078 0.214 -15.990 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.338 0.010 -15.765 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.281 -1.707 -15.418 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.259 -0.937 -18.118 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.968 -0.641 -17.865 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.856 -3.134 -16.819 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.473 -3.254 -17.890 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.802 -2.797 -19.844 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.145 -2.193 -18.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.565 -4.428 -19.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.468 -4.418 -17.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.167 -5.003 -18.910 1.00 0.00 H new ATOM 219 N ARG A 42 1.605 -3.007 -16.463 1.00 0.00 N ATOM 220 CA ARG A 42 0.853 -3.965 -17.254 1.00 0.00 C ATOM 221 C ARG A 42 -0.648 -3.681 -17.149 1.00 0.00 C ATOM 222 O ARG A 42 -1.400 -3.945 -18.086 1.00 0.00 O ATOM 223 CB ARG A 42 1.127 -5.397 -16.790 1.00 0.00 C ATOM 224 CG ARG A 42 0.806 -6.403 -17.898 1.00 0.00 C ATOM 225 CD ARG A 42 -0.171 -7.471 -17.402 1.00 0.00 C ATOM 226 NE ARG A 42 -0.754 -8.197 -18.553 1.00 0.00 N ATOM 227 CZ ARG A 42 -1.807 -9.021 -18.466 1.00 0.00 C ATOM 228 NH1 ARG A 42 -2.399 -9.229 -17.282 1.00 0.00 N ATOM 229 NH2 ARG A 42 -2.268 -9.637 -19.563 1.00 0.00 N ATOM 0 H ARG A 42 2.204 -3.421 -15.748 1.00 0.00 H new ATOM 0 HA ARG A 42 1.174 -3.862 -18.291 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.172 -5.494 -16.497 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.527 -5.618 -15.908 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.377 -5.882 -18.754 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.725 -6.877 -18.241 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.345 -8.170 -16.744 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.963 -7.006 -16.815 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.327 -8.061 -19.470 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.048 -8.760 -16.447 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.201 -9.856 -17.216 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.817 -9.479 -20.464 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.070 -10.264 -19.497 1.00 0.00 H new ATOM 243 N ASP A 43 -1.036 -3.146 -16.001 1.00 0.00 N ATOM 244 CA ASP A 43 -2.433 -2.823 -15.761 1.00 0.00 C ATOM 245 C ASP A 43 -2.761 -1.479 -16.415 1.00 0.00 C ATOM 246 O ASP A 43 -3.924 -1.181 -16.681 1.00 0.00 O ATOM 247 CB ASP A 43 -2.721 -2.702 -14.264 1.00 0.00 C ATOM 248 CG ASP A 43 -2.110 -3.805 -13.397 1.00 0.00 C ATOM 249 OD1 ASP A 43 -1.583 -4.769 -13.994 1.00 0.00 O ATOM 250 OD2 ASP A 43 -2.185 -3.660 -12.158 1.00 0.00 O ATOM 0 H ASP A 43 -0.408 -2.928 -15.227 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.041 -3.624 -16.182 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.350 -1.738 -13.915 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.801 -2.700 -14.116 1.00 0.00 H new ATOM 255 N CYS A 44 -1.713 -0.704 -16.657 1.00 0.00 N ATOM 256 CA CYS A 44 -1.875 0.601 -17.275 1.00 0.00 C ATOM 257 C CYS A 44 -2.145 0.397 -18.767 1.00 0.00 C ATOM 258 O CYS A 44 -1.227 0.106 -19.533 1.00 0.00 O ATOM 259 CB CYS A 44 -0.658 1.497 -17.033 1.00 0.00 C ATOM 260 SG CYS A 44 -1.140 3.257 -17.164 1.00 0.00 S ATOM 0 H CYS A 44 -0.749 -0.955 -16.436 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.721 1.118 -16.821 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.241 1.298 -16.046 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.121 1.270 -17.760 1.00 0.00 H new ATOM 265 N LYS A 45 -3.408 0.555 -19.134 1.00 0.00 N ATOM 266 CA LYS A 45 -3.810 0.391 -20.521 1.00 0.00 C ATOM 267 C LYS A 45 -4.945 1.368 -20.837 1.00 0.00 C ATOM 268 O LYS A 45 -6.119 1.008 -20.753 1.00 0.00 O ATOM 269 CB LYS A 45 -4.157 -1.071 -20.808 1.00 0.00 C ATOM 270 CG LYS A 45 -4.120 -1.357 -22.311 1.00 0.00 C ATOM 271 CD LYS A 45 -5.189 -2.381 -22.700 1.00 0.00 C ATOM 272 CE LYS A 45 -5.430 -2.374 -24.211 1.00 0.00 C ATOM 273 NZ LYS A 45 -5.285 -3.738 -24.766 1.00 0.00 N ATOM 0 H LYS A 45 -4.166 0.795 -18.495 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.984 0.635 -21.190 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.453 -1.724 -20.292 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.148 -1.297 -20.415 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.279 -0.432 -22.865 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.135 -1.731 -22.590 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.877 -3.376 -22.382 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.120 -2.157 -22.179 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.429 -1.993 -24.424 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.722 -1.701 -24.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.452 -3.715 -25.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.324 -4.088 -24.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.977 -4.371 -24.317 1.00 0.00 H new ATOM 287 N GLU A 46 -4.556 2.582 -21.194 1.00 0.00 N ATOM 288 CA GLU A 46 -5.526 3.612 -21.522 1.00 0.00 C ATOM 289 C GLU A 46 -4.840 4.782 -22.232 1.00 0.00 C ATOM 290 O GLU A 46 -5.176 5.106 -23.370 1.00 0.00 O ATOM 291 CB GLU A 46 -6.266 4.089 -20.272 1.00 0.00 C ATOM 292 CG GLU A 46 -7.270 5.191 -20.614 1.00 0.00 C ATOM 293 CD GLU A 46 -8.240 5.429 -19.455 1.00 0.00 C ATOM 294 OE1 GLU A 46 -7.784 6.001 -18.440 1.00 0.00 O ATOM 295 OE2 GLU A 46 -9.416 5.035 -19.609 1.00 0.00 O ATOM 0 H GLU A 46 -3.582 2.876 -21.263 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.264 3.183 -22.199 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.786 3.249 -19.811 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.549 4.461 -19.540 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.738 6.114 -20.843 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.828 4.915 -21.509 1.00 0.00 H new ATOM 302 N GLU A 47 -3.890 5.381 -21.531 1.00 0.00 N ATOM 303 CA GLU A 47 -3.152 6.507 -22.079 1.00 0.00 C ATOM 304 C GLU A 47 -1.724 6.525 -21.530 1.00 0.00 C ATOM 305 O GLU A 47 -0.997 5.541 -21.652 1.00 0.00 O ATOM 306 CB GLU A 47 -3.869 7.827 -21.785 1.00 0.00 C ATOM 307 CG GLU A 47 -5.137 7.963 -22.631 1.00 0.00 C ATOM 308 CD GLU A 47 -5.643 9.407 -22.632 1.00 0.00 C ATOM 309 OE1 GLU A 47 -5.749 9.973 -21.523 1.00 0.00 O ATOM 310 OE2 GLU A 47 -5.912 9.912 -23.744 1.00 0.00 O ATOM 0 H GLU A 47 -3.614 5.108 -20.588 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.102 6.391 -23.162 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.126 7.877 -20.727 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.199 8.662 -21.990 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.932 7.645 -23.653 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.911 7.303 -22.241 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 -0.171 4.278 -15.345 1.00 0.00 ZN