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 1.508 -1.245 -1.108 1.00 0.00 C ATOM 4 O LYS A 27 1.633 -1.573 -2.287 1.00 0.00 O ATOM 5 CB LYS A 27 2.627 0.893 -0.248 1.00 0.00 C ATOM 6 CG LYS A 27 3.248 0.117 0.916 1.00 0.00 C ATOM 7 CD LYS A 27 4.215 0.999 1.707 1.00 0.00 C ATOM 8 CE LYS A 27 3.851 1.016 3.193 1.00 0.00 C ATOM 9 NZ LYS A 27 4.603 2.077 3.899 1.00 0.00 N ATOM 0 HA LYS A 27 1.043 0.759 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.337 0.949 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.418 1.917 0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.461 -0.249 1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.776 -0.757 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.233 0.631 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.193 2.015 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.780 1.182 3.309 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.073 0.047 3.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.344 2.075 4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.624 1.901 3.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.371 3.002 3.484 1.00 0.00 H new ATOM 23 N GLY A 28 1.512 -2.093 -0.090 1.00 0.00 N ATOM 24 CA GLY A 28 1.668 -3.521 -0.306 1.00 0.00 C ATOM 25 C GLY A 28 1.036 -4.322 0.835 1.00 0.00 C ATOM 26 O GLY A 28 1.741 -4.932 1.635 1.00 0.00 O ATOM 0 H GLY A 28 1.410 -1.818 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.205 -3.802 -1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.727 -3.767 -0.384 1.00 0.00 H new ATOM 30 N PRO A 29 -0.324 -4.289 0.874 1.00 0.00 N ATOM 31 CA PRO A 29 -1.059 -5.004 1.903 1.00 0.00 C ATOM 32 C PRO A 29 -1.067 -6.509 1.628 1.00 0.00 C ATOM 33 O PRO A 29 -1.418 -6.940 0.530 1.00 0.00 O ATOM 34 CB PRO A 29 -2.450 -4.390 1.890 1.00 0.00 C ATOM 35 CG PRO A 29 -2.581 -3.683 0.551 1.00 0.00 C ATOM 36 CD PRO A 29 -1.192 -3.576 -0.058 1.00 0.00 C ATOM 0 HA PRO A 29 -0.604 -4.908 2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -3.216 -5.157 2.003 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -2.575 -3.689 2.716 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.246 -4.238 -0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.017 -2.693 0.683 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.159 -4.024 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.886 -2.535 -0.167 1.00 0.00 H new ATOM 44 N VAL A 30 -0.678 -7.266 2.642 1.00 0.00 N ATOM 45 CA VAL A 30 -0.636 -8.714 2.522 1.00 0.00 C ATOM 46 C VAL A 30 -1.930 -9.305 3.084 1.00 0.00 C ATOM 47 O VAL A 30 -2.397 -8.893 4.145 1.00 0.00 O ATOM 48 CB VAL A 30 0.618 -9.260 3.209 1.00 0.00 C ATOM 49 CG1 VAL A 30 0.607 -8.937 4.705 1.00 0.00 C ATOM 50 CG2 VAL A 30 0.761 -10.764 2.973 1.00 0.00 C ATOM 0 H VAL A 30 -0.389 -6.905 3.551 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.571 -9.009 1.475 1.00 0.00 H new ATOM 0 HB VAL A 30 1.484 -8.768 2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.509 -9.336 5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.575 -7.856 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.270 -9.389 5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.660 -11.127 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.111 -11.280 3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.836 -10.959 1.903 1.00 0.00 H new ATOM 60 N CYS A 31 -2.474 -10.263 2.347 1.00 0.00 N ATOM 61 CA CYS A 31 -3.706 -10.916 2.758 1.00 0.00 C ATOM 62 C CYS A 31 -3.342 -12.159 3.572 1.00 0.00 C ATOM 63 O CYS A 31 -2.760 -13.104 3.041 1.00 0.00 O ATOM 64 CB CYS A 31 -4.593 -11.257 1.559 1.00 0.00 C ATOM 65 SG CYS A 31 -6.197 -11.924 2.137 1.00 0.00 S ATOM 0 H CYS A 31 -2.084 -10.603 1.468 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.292 -10.237 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.757 -10.366 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.094 -11.988 0.923 1.00 0.00 H new ATOM 70 N PHE A 32 -3.701 -12.118 4.847 1.00 0.00 N ATOM 71 CA PHE A 32 -3.419 -13.229 5.739 1.00 0.00 C ATOM 72 C PHE A 32 -4.518 -14.291 5.656 1.00 0.00 C ATOM 73 O PHE A 32 -4.600 -15.173 6.509 1.00 0.00 O ATOM 74 CB PHE A 32 -3.381 -12.664 7.160 1.00 0.00 C ATOM 75 CG PHE A 32 -2.603 -13.530 8.153 1.00 0.00 C ATOM 76 CD1 PHE A 32 -1.300 -13.838 7.913 1.00 0.00 C ATOM 77 CD2 PHE A 32 -3.215 -13.991 9.277 1.00 0.00 C ATOM 78 CE1 PHE A 32 -0.578 -14.641 8.834 1.00 0.00 C ATOM 79 CE2 PHE A 32 -2.492 -14.795 10.199 1.00 0.00 C ATOM 80 CZ PHE A 32 -1.190 -15.103 9.959 1.00 0.00 C ATOM 0 H PHE A 32 -4.185 -11.333 5.283 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.475 -13.698 5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.935 -11.670 7.133 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.403 -12.545 7.520 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.814 -13.471 7.021 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.249 -13.746 9.468 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.456 -14.885 8.643 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.977 -15.162 11.091 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.641 -15.714 10.660 1.00 0.00 H new ATOM 90 N SER A 33 -5.335 -14.171 4.620 1.00 0.00 N ATOM 91 CA SER A 33 -6.426 -15.109 4.414 1.00 0.00 C ATOM 92 C SER A 33 -6.127 -16.002 3.209 1.00 0.00 C ATOM 93 O SER A 33 -6.335 -17.213 3.262 1.00 0.00 O ATOM 94 CB SER A 33 -7.753 -14.376 4.214 1.00 0.00 C ATOM 95 OG SER A 33 -8.716 -14.737 5.201 1.00 0.00 O ATOM 0 H SER A 33 -5.264 -13.438 3.914 1.00 0.00 H new ATOM 0 HA SER A 33 -6.516 -15.730 5.306 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.582 -13.300 4.251 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.147 -14.603 3.223 1.00 0.00 H new ATOM 0 HG SER A 33 -9.549 -14.247 5.040 1.00 0.00 H new ATOM 101 N CYS A 34 -5.642 -15.370 2.150 1.00 0.00 N ATOM 102 CA CYS A 34 -5.313 -16.092 0.932 1.00 0.00 C ATOM 103 C CYS A 34 -3.789 -16.147 0.804 1.00 0.00 C ATOM 104 O CYS A 34 -3.241 -17.114 0.279 1.00 0.00 O ATOM 105 CB CYS A 34 -5.967 -15.458 -0.297 1.00 0.00 C ATOM 106 SG CYS A 34 -5.486 -13.697 -0.422 1.00 0.00 S ATOM 0 H CYS A 34 -5.469 -14.366 2.110 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.709 -17.106 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.663 -15.992 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.051 -15.543 -0.227 1.00 0.00 H new ATOM 111 N GLY A 35 -3.148 -15.095 1.292 1.00 0.00 N ATOM 112 CA GLY A 35 -1.698 -15.011 1.239 1.00 0.00 C ATOM 113 C GLY A 35 -1.238 -14.275 -0.020 1.00 0.00 C ATOM 114 O GLY A 35 -0.133 -14.505 -0.508 1.00 0.00 O ATOM 0 H GLY A 35 -3.606 -14.294 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.328 -14.493 2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.271 -16.014 1.255 1.00 0.00 H new ATOM 118 N LYS A 36 -2.109 -13.406 -0.511 1.00 0.00 N ATOM 119 CA LYS A 36 -1.806 -12.634 -1.704 1.00 0.00 C ATOM 120 C LYS A 36 -1.406 -11.213 -1.300 1.00 0.00 C ATOM 121 O LYS A 36 -1.317 -10.904 -0.113 1.00 0.00 O ATOM 122 CB LYS A 36 -2.976 -12.688 -2.688 1.00 0.00 C ATOM 123 CG LYS A 36 -2.485 -12.564 -4.132 1.00 0.00 C ATOM 124 CD LYS A 36 -3.119 -11.357 -4.826 1.00 0.00 C ATOM 125 CE LYS A 36 -3.546 -11.706 -6.253 1.00 0.00 C ATOM 126 NZ LYS A 36 -4.948 -11.295 -6.490 1.00 0.00 N ATOM 0 H LYS A 36 -3.025 -13.219 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.956 -13.066 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.517 -13.626 -2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.678 -11.883 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.400 -12.466 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.728 -13.473 -4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.984 -11.019 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.408 -10.531 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.889 -11.209 -6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.442 -12.778 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.222 -11.539 -7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.572 -11.789 -5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.037 -10.268 -6.353 1.00 0.00 H new ATOM 140 N THR A 37 -1.176 -10.388 -2.311 1.00 0.00 N ATOM 141 CA THR A 37 -0.788 -9.007 -2.076 1.00 0.00 C ATOM 142 C THR A 37 -1.752 -8.055 -2.785 1.00 0.00 C ATOM 143 O THR A 37 -2.261 -8.367 -3.861 1.00 0.00 O ATOM 144 CB THR A 37 0.667 -8.843 -2.520 1.00 0.00 C ATOM 145 OG1 THR A 37 0.589 -8.776 -3.942 1.00 0.00 O ATOM 146 CG2 THR A 37 1.507 -10.093 -2.251 1.00 0.00 C ATOM 0 H THR A 37 -1.251 -10.649 -3.294 1.00 0.00 H new ATOM 0 HA THR A 37 -0.850 -8.752 -1.018 1.00 0.00 H new ATOM 0 HB THR A 37 1.110 -7.991 -2.004 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.489 -8.668 -4.314 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.530 -9.922 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 37 1.505 -10.310 -1.183 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.085 -10.939 -2.793 1.00 0.00 H new ATOM 154 N GLY A 38 -1.975 -6.911 -2.155 1.00 0.00 N ATOM 155 CA GLY A 38 -2.868 -5.910 -2.712 1.00 0.00 C ATOM 156 C GLY A 38 -4.109 -5.733 -1.834 1.00 0.00 C ATOM 157 O GLY A 38 -5.051 -5.041 -2.217 1.00 0.00 O ATOM 0 H GLY A 38 -1.552 -6.655 -1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.343 -4.959 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.168 -6.205 -3.717 1.00 0.00 H new ATOM 161 N HIS A 39 -4.070 -6.371 -0.674 1.00 0.00 N ATOM 162 CA HIS A 39 -5.179 -6.293 0.262 1.00 0.00 C ATOM 163 C HIS A 39 -4.819 -7.040 1.548 1.00 0.00 C ATOM 164 O HIS A 39 -3.990 -7.948 1.532 1.00 0.00 O ATOM 165 CB HIS A 39 -6.468 -6.805 -0.381 1.00 0.00 C ATOM 166 CG HIS A 39 -6.478 -8.293 -0.635 1.00 0.00 C ATOM 167 ND1 HIS A 39 -5.809 -8.878 -1.696 1.00 0.00 N ATOM 168 CD2 HIS A 39 -7.082 -9.310 0.046 1.00 0.00 C ATOM 169 CE1 HIS A 39 -6.009 -10.187 -1.647 1.00 0.00 C ATOM 170 NE2 HIS A 39 -6.798 -10.453 -0.566 1.00 0.00 N ATOM 0 H HIS A 39 -3.287 -6.945 -0.360 1.00 0.00 H new ATOM 0 HA HIS A 39 -5.363 -5.252 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.309 -6.551 0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.622 -6.284 -1.326 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -5.256 -8.385 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.689 -9.203 0.933 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.616 -10.916 -2.341 1.00 0.00 H new ATOM 178 N ILE A 40 -5.462 -6.629 2.632 1.00 0.00 N ATOM 179 CA ILE A 40 -5.220 -7.248 3.924 1.00 0.00 C ATOM 180 C ILE A 40 -6.324 -8.269 4.209 1.00 0.00 C ATOM 181 O ILE A 40 -7.393 -8.218 3.603 1.00 0.00 O ATOM 182 CB ILE A 40 -5.073 -6.181 5.010 1.00 0.00 C ATOM 183 CG1 ILE A 40 -3.906 -5.242 4.703 1.00 0.00 C ATOM 184 CG2 ILE A 40 -4.946 -6.821 6.394 1.00 0.00 C ATOM 185 CD1 ILE A 40 -4.409 -3.872 4.242 1.00 0.00 C ATOM 0 H ILE A 40 -6.150 -5.876 2.642 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.276 -7.792 3.916 1.00 0.00 H new ATOM 0 HB ILE A 40 -5.979 -5.575 5.018 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.286 -5.125 5.592 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.276 -5.681 3.930 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.843 -6.040 7.148 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.837 -7.413 6.604 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.068 -7.466 6.417 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.558 -3.224 4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.009 -3.989 3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.019 -3.425 5.027 1.00 0.00 H new ATOM 197 N LYS A 41 -6.026 -9.171 5.132 1.00 0.00 N ATOM 198 CA LYS A 41 -6.980 -10.202 5.506 1.00 0.00 C ATOM 199 C LYS A 41 -8.339 -9.557 5.784 1.00 0.00 C ATOM 200 O LYS A 41 -9.351 -9.961 5.213 1.00 0.00 O ATOM 201 CB LYS A 41 -6.442 -11.032 6.673 1.00 0.00 C ATOM 202 CG LYS A 41 -7.586 -11.620 7.501 1.00 0.00 C ATOM 203 CD LYS A 41 -7.077 -12.714 8.442 1.00 0.00 C ATOM 204 CE LYS A 41 -6.678 -12.129 9.798 1.00 0.00 C ATOM 205 NZ LYS A 41 -7.648 -12.529 10.842 1.00 0.00 N ATOM 0 H LYS A 41 -5.138 -9.210 5.632 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.123 -10.905 4.685 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.813 -11.837 6.292 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.812 -10.408 7.308 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.063 -10.830 8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.346 -12.031 6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.851 -13.468 8.581 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.220 -13.216 7.992 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.680 -12.473 10.070 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.633 -11.042 9.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.362 -12.123 11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.594 -12.179 10.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.671 -13.566 10.916 1.00 0.00 H new ATOM 219 N ARG A 42 -8.319 -8.565 6.663 1.00 0.00 N ATOM 220 CA ARG A 42 -9.536 -7.860 7.025 1.00 0.00 C ATOM 221 C ARG A 42 -10.178 -7.240 5.783 1.00 0.00 C ATOM 222 O ARG A 42 -11.400 -7.109 5.710 1.00 0.00 O ATOM 223 CB ARG A 42 -9.252 -6.759 8.047 1.00 0.00 C ATOM 224 CG ARG A 42 -8.575 -5.557 7.387 1.00 0.00 C ATOM 225 CD ARG A 42 -7.897 -4.666 8.430 1.00 0.00 C ATOM 226 NE ARG A 42 -8.694 -3.439 8.643 1.00 0.00 N ATOM 227 CZ ARG A 42 -8.608 -2.344 7.875 1.00 0.00 C ATOM 228 NH1 ARG A 42 -7.759 -2.318 6.840 1.00 0.00 N ATOM 229 NH2 ARG A 42 -9.371 -1.276 8.144 1.00 0.00 N ATOM 0 H ARG A 42 -7.478 -8.233 7.135 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.219 -8.584 7.469 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.185 -6.444 8.515 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.614 -7.150 8.840 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.836 -5.903 6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.314 -4.977 6.834 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.791 -5.208 9.370 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.892 -4.404 8.098 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.351 -3.425 9.423 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.178 -3.131 6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.693 -1.485 6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.017 -1.296 8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.306 -0.442 7.560 1.00 0.00 H new ATOM 243 N ASP A 43 -9.327 -6.871 4.836 1.00 0.00 N ATOM 244 CA ASP A 43 -9.797 -6.268 3.601 1.00 0.00 C ATOM 245 C ASP A 43 -10.325 -7.362 2.671 1.00 0.00 C ATOM 246 O ASP A 43 -11.055 -7.078 1.723 1.00 0.00 O ATOM 247 CB ASP A 43 -8.662 -5.539 2.878 1.00 0.00 C ATOM 248 CG ASP A 43 -7.798 -4.644 3.767 1.00 0.00 C ATOM 249 OD1 ASP A 43 -8.148 -4.524 4.962 1.00 0.00 O ATOM 250 OD2 ASP A 43 -6.808 -4.100 3.234 1.00 0.00 O ATOM 0 H ASP A 43 -8.315 -6.978 4.900 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.582 -5.555 3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.020 -6.280 2.401 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -9.091 -4.930 2.082 1.00 0.00 H new ATOM 255 N CYS A 44 -9.934 -8.592 2.974 1.00 0.00 N ATOM 256 CA CYS A 44 -10.357 -9.730 2.178 1.00 0.00 C ATOM 257 C CYS A 44 -11.749 -10.155 2.650 1.00 0.00 C ATOM 258 O CYS A 44 -11.887 -11.120 3.399 1.00 0.00 O ATOM 259 CB CYS A 44 -9.353 -10.880 2.255 1.00 0.00 C ATOM 260 SG CYS A 44 -9.500 -11.942 0.772 1.00 0.00 S ATOM 0 H CYS A 44 -9.328 -8.824 3.761 1.00 0.00 H new ATOM 0 HA CYS A 44 -10.402 -9.445 1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.340 -10.485 2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -9.532 -11.470 3.154 1.00 0.00 H new ATOM 265 N LYS A 45 -12.746 -9.412 2.192 1.00 0.00 N ATOM 266 CA LYS A 45 -14.123 -9.700 2.559 1.00 0.00 C ATOM 267 C LYS A 45 -15.063 -8.853 1.698 1.00 0.00 C ATOM 268 O LYS A 45 -15.898 -8.119 2.223 1.00 0.00 O ATOM 269 CB LYS A 45 -14.328 -9.511 4.063 1.00 0.00 C ATOM 270 CG LYS A 45 -14.054 -8.063 4.475 1.00 0.00 C ATOM 271 CD LYS A 45 -14.233 -7.879 5.983 1.00 0.00 C ATOM 272 CE LYS A 45 -15.646 -7.396 6.313 1.00 0.00 C ATOM 273 NZ LYS A 45 -15.690 -5.918 6.364 1.00 0.00 N ATOM 0 H LYS A 45 -12.628 -8.612 1.571 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.360 -10.745 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -15.349 -9.783 4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.665 -10.181 4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.039 -7.786 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -14.730 -7.395 3.941 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.039 -8.822 6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -13.503 -7.160 6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.346 -7.761 5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.963 -7.808 7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.657 -5.607 6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.037 -5.576 7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.408 -5.530 5.441 1.00 0.00 H new ATOM 287 N GLU A 46 -14.895 -8.983 0.390 1.00 0.00 N ATOM 288 CA GLU A 46 -15.718 -8.240 -0.548 1.00 0.00 C ATOM 289 C GLU A 46 -15.674 -8.896 -1.929 1.00 0.00 C ATOM 290 O GLU A 46 -16.705 -9.044 -2.583 1.00 0.00 O ATOM 291 CB GLU A 46 -15.278 -6.776 -0.622 1.00 0.00 C ATOM 292 CG GLU A 46 -13.773 -6.668 -0.878 1.00 0.00 C ATOM 293 CD GLU A 46 -13.327 -5.205 -0.918 1.00 0.00 C ATOM 294 OE1 GLU A 46 -13.492 -4.533 0.124 1.00 0.00 O ATOM 295 OE2 GLU A 46 -12.832 -4.791 -1.988 1.00 0.00 O ATOM 0 H GLU A 46 -14.200 -9.592 -0.042 1.00 0.00 H new ATOM 0 HA GLU A 46 -16.748 -8.259 -0.192 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -15.823 -6.268 -1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.529 -6.269 0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -13.229 -7.197 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.525 -7.153 -1.822 1.00 0.00 H new ATOM 302 N GLU A 47 -14.469 -9.272 -2.332 1.00 0.00 N ATOM 303 CA GLU A 47 -14.278 -9.909 -3.624 1.00 0.00 C ATOM 304 C GLU A 47 -14.708 -8.967 -4.750 1.00 0.00 C ATOM 305 O GLU A 47 -13.878 -8.272 -5.335 1.00 0.00 O ATOM 306 CB GLU A 47 -15.037 -11.235 -3.699 1.00 0.00 C ATOM 307 CG GLU A 47 -14.668 -12.007 -4.968 1.00 0.00 C ATOM 308 CD GLU A 47 -14.701 -13.517 -4.721 1.00 0.00 C ATOM 309 OE1 GLU A 47 -14.311 -13.917 -3.603 1.00 0.00 O ATOM 310 OE2 GLU A 47 -15.118 -14.236 -5.655 1.00 0.00 O ATOM 0 H GLU A 47 -13.616 -9.148 -1.787 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.217 -10.128 -3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.808 -11.840 -2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -16.110 -11.045 -3.684 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -15.362 -11.751 -5.768 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.673 -11.711 -5.302 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 -7.336 -12.332 0.098 1.00 0.00 ZN