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 2.708 0.330 -0.058 1.00 0.00 C ATOM 4 O LYS A 27 3.145 1.422 0.304 1.00 0.00 O ATOM 5 CB LYS A 27 1.111 1.253 -1.837 1.00 0.00 C ATOM 6 CG LYS A 27 1.044 2.671 -1.267 1.00 0.00 C ATOM 7 CD LYS A 27 2.063 3.585 -1.951 1.00 0.00 C ATOM 8 CE LYS A 27 1.426 4.922 -2.338 1.00 0.00 C ATOM 9 NZ LYS A 27 2.383 6.031 -2.126 1.00 0.00 N ATOM 0 HA LYS A 27 1.289 -0.750 -1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.919 1.188 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.186 1.026 -2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.040 3.074 -1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.236 2.645 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.907 3.760 -1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.457 3.095 -2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.116 4.895 -3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.528 5.090 -1.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.936 6.931 -2.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.658 6.065 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.228 5.877 -2.712 1.00 0.00 H new ATOM 23 N GLY A 28 3.351 -0.820 0.084 1.00 0.00 N ATOM 24 CA GLY A 28 4.666 -0.871 0.701 1.00 0.00 C ATOM 25 C GLY A 28 4.554 -0.989 2.221 1.00 0.00 C ATOM 26 O GLY A 28 3.497 -1.339 2.744 1.00 0.00 O ATOM 0 H GLY A 28 2.986 -1.723 -0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.224 -1.721 0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.228 0.027 0.443 1.00 0.00 H new ATOM 30 N PRO A 29 5.687 -0.681 2.907 1.00 0.00 N ATOM 31 CA PRO A 29 5.726 -0.749 4.358 1.00 0.00 C ATOM 32 C PRO A 29 4.986 0.436 4.982 1.00 0.00 C ATOM 33 O PRO A 29 5.227 1.586 4.617 1.00 0.00 O ATOM 34 CB PRO A 29 7.205 -0.778 4.711 1.00 0.00 C ATOM 35 CG PRO A 29 7.936 -0.259 3.483 1.00 0.00 C ATOM 36 CD PRO A 29 6.957 -0.262 2.321 1.00 0.00 C ATOM 0 HA PRO A 29 5.219 -1.630 4.752 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.411 -0.155 5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.528 -1.789 4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.314 0.748 3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 29 8.798 -0.888 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.877 0.726 1.868 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.276 -0.948 1.536 1.00 0.00 H new ATOM 44 N VAL A 30 4.099 0.114 5.913 1.00 0.00 N ATOM 45 CA VAL A 30 3.323 1.138 6.591 1.00 0.00 C ATOM 46 C VAL A 30 3.965 1.447 7.944 1.00 0.00 C ATOM 47 O VAL A 30 4.393 0.538 8.654 1.00 0.00 O ATOM 48 CB VAL A 30 1.862 0.693 6.710 1.00 0.00 C ATOM 49 CG1 VAL A 30 1.741 -0.564 7.572 1.00 0.00 C ATOM 50 CG2 VAL A 30 0.989 1.823 7.260 1.00 0.00 C ATOM 0 H VAL A 30 3.901 -0.841 6.213 1.00 0.00 H new ATOM 0 HA VAL A 30 3.323 2.062 6.013 1.00 0.00 H new ATOM 0 HB VAL A 30 1.503 0.448 5.710 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.694 -0.859 7.640 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.317 -1.372 7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.126 -0.359 8.571 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.043 1.482 7.335 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.348 2.112 8.248 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.040 2.681 6.590 1.00 0.00 H new ATOM 60 N CYS A 31 4.012 2.732 8.261 1.00 0.00 N ATOM 61 CA CYS A 31 4.596 3.172 9.517 1.00 0.00 C ATOM 62 C CYS A 31 3.472 3.312 10.546 1.00 0.00 C ATOM 63 O CYS A 31 2.605 4.173 10.410 1.00 0.00 O ATOM 64 CB CYS A 31 5.382 4.474 9.351 1.00 0.00 C ATOM 65 SG CYS A 31 6.242 4.891 10.912 1.00 0.00 S ATOM 0 H CYS A 31 3.655 3.483 7.670 1.00 0.00 H new ATOM 0 HA CYS A 31 5.316 2.432 9.865 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.107 4.370 8.544 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.707 5.283 9.071 1.00 0.00 H new ATOM 70 N PHE A 32 3.524 2.452 11.553 1.00 0.00 N ATOM 71 CA PHE A 32 2.522 2.469 12.604 1.00 0.00 C ATOM 72 C PHE A 32 2.872 3.499 13.679 1.00 0.00 C ATOM 73 O PHE A 32 2.276 3.504 14.756 1.00 0.00 O ATOM 74 CB PHE A 32 2.511 1.074 13.234 1.00 0.00 C ATOM 75 CG PHE A 32 1.128 0.611 13.696 1.00 0.00 C ATOM 76 CD1 PHE A 32 0.098 0.555 12.811 1.00 0.00 C ATOM 77 CD2 PHE A 32 0.930 0.255 14.995 1.00 0.00 C ATOM 78 CE1 PHE A 32 -1.185 0.124 13.240 1.00 0.00 C ATOM 79 CE2 PHE A 32 -0.354 -0.176 15.424 1.00 0.00 C ATOM 80 CZ PHE A 32 -1.384 -0.232 14.537 1.00 0.00 C ATOM 0 H PHE A 32 4.245 1.739 11.663 1.00 0.00 H new ATOM 0 HA PHE A 32 1.550 2.735 12.188 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.900 0.357 12.511 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.189 1.066 14.087 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.256 0.839 11.781 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.748 0.300 15.699 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.003 0.079 12.536 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.512 -0.459 16.454 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.360 -0.559 14.863 1.00 0.00 H new ATOM 90 N SER A 33 3.836 4.346 13.350 1.00 0.00 N ATOM 91 CA SER A 33 4.273 5.379 14.275 1.00 0.00 C ATOM 92 C SER A 33 3.776 6.747 13.803 1.00 0.00 C ATOM 93 O SER A 33 3.259 7.531 14.597 1.00 0.00 O ATOM 94 CB SER A 33 5.796 5.386 14.414 1.00 0.00 C ATOM 95 OG SER A 33 6.217 4.922 15.694 1.00 0.00 O ATOM 0 H SER A 33 4.327 4.339 12.456 1.00 0.00 H new ATOM 0 HA SER A 33 3.848 5.163 15.255 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.234 4.758 13.638 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.170 6.397 14.254 1.00 0.00 H new ATOM 0 HG SER A 33 7.196 4.940 15.743 1.00 0.00 H new ATOM 101 N CYS A 34 3.952 6.992 12.512 1.00 0.00 N ATOM 102 CA CYS A 34 3.528 8.251 11.926 1.00 0.00 C ATOM 103 C CYS A 34 2.265 7.996 11.101 1.00 0.00 C ATOM 104 O CYS A 34 1.383 8.851 11.031 1.00 0.00 O ATOM 105 CB CYS A 34 4.639 8.886 11.086 1.00 0.00 C ATOM 106 SG CYS A 34 5.215 7.703 9.813 1.00 0.00 S ATOM 0 H CYS A 34 4.382 6.340 11.857 1.00 0.00 H new ATOM 0 HA CYS A 34 3.306 8.967 12.717 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.272 9.795 10.610 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.471 9.176 11.728 1.00 0.00 H new ATOM 111 N GLY A 35 2.218 6.818 10.498 1.00 0.00 N ATOM 112 CA GLY A 35 1.077 6.440 9.682 1.00 0.00 C ATOM 113 C GLY A 35 1.337 6.740 8.204 1.00 0.00 C ATOM 114 O GLY A 35 0.400 6.956 7.437 1.00 0.00 O ATOM 0 H GLY A 35 2.952 6.112 10.558 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.870 5.378 9.810 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.191 6.980 10.016 1.00 0.00 H new ATOM 118 N LYS A 36 2.614 6.744 7.849 1.00 0.00 N ATOM 119 CA LYS A 36 3.009 7.013 6.478 1.00 0.00 C ATOM 120 C LYS A 36 3.374 5.696 5.788 1.00 0.00 C ATOM 121 O LYS A 36 3.236 4.624 6.377 1.00 0.00 O ATOM 122 CB LYS A 36 4.125 8.058 6.437 1.00 0.00 C ATOM 123 CG LYS A 36 3.712 9.269 5.598 1.00 0.00 C ATOM 124 CD LYS A 36 3.219 10.411 6.489 1.00 0.00 C ATOM 125 CE LYS A 36 4.293 11.489 6.644 1.00 0.00 C ATOM 126 NZ LYS A 36 5.133 11.217 7.831 1.00 0.00 N ATOM 0 H LYS A 36 3.388 6.565 8.488 1.00 0.00 H new ATOM 0 HA LYS A 36 2.178 7.445 5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.365 8.378 7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.029 7.614 6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.559 9.608 5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.925 8.981 4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.318 10.849 6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.947 10.020 7.470 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.916 11.521 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.823 12.468 6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.857 11.958 7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.537 11.209 8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.596 10.292 7.724 1.00 0.00 H new ATOM 140 N THR A 37 3.831 5.820 4.551 1.00 0.00 N ATOM 141 CA THR A 37 4.217 4.654 3.776 1.00 0.00 C ATOM 142 C THR A 37 5.653 4.800 3.269 1.00 0.00 C ATOM 143 O THR A 37 6.082 5.900 2.921 1.00 0.00 O ATOM 144 CB THR A 37 3.192 4.471 2.654 1.00 0.00 C ATOM 145 OG1 THR A 37 3.548 5.461 1.694 1.00 0.00 O ATOM 146 CG2 THR A 37 1.777 4.863 3.086 1.00 0.00 C ATOM 0 H THR A 37 3.943 6.710 4.066 1.00 0.00 H new ATOM 0 HA THR A 37 4.213 3.753 4.390 1.00 0.00 H new ATOM 0 HB THR A 37 3.197 3.432 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.935 5.412 0.931 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.088 4.715 2.254 1.00 0.00 H new ATOM 0 HG22 THR A 37 1.469 4.243 3.927 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.765 5.911 3.384 1.00 0.00 H new ATOM 154 N GLY A 38 6.355 3.678 3.242 1.00 0.00 N ATOM 155 CA GLY A 38 7.734 3.668 2.783 1.00 0.00 C ATOM 156 C GLY A 38 8.681 3.223 3.900 1.00 0.00 C ATOM 157 O GLY A 38 9.897 3.346 3.772 1.00 0.00 O ATOM 0 H GLY A 38 5.995 2.768 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.832 2.997 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.014 4.664 2.439 1.00 0.00 H new ATOM 161 N HIS A 39 8.086 2.716 4.969 1.00 0.00 N ATOM 162 CA HIS A 39 8.860 2.252 6.107 1.00 0.00 C ATOM 163 C HIS A 39 7.924 1.639 7.150 1.00 0.00 C ATOM 164 O HIS A 39 6.748 1.993 7.219 1.00 0.00 O ATOM 165 CB HIS A 39 9.722 3.381 6.675 1.00 0.00 C ATOM 166 CG HIS A 39 8.929 4.500 7.307 1.00 0.00 C ATOM 167 ND1 HIS A 39 7.983 5.234 6.613 1.00 0.00 N ATOM 168 CD2 HIS A 39 8.950 5.001 8.577 1.00 0.00 C ATOM 169 CE1 HIS A 39 7.465 6.134 7.437 1.00 0.00 C ATOM 170 NE2 HIS A 39 8.066 5.988 8.652 1.00 0.00 N ATOM 0 H HIS A 39 7.076 2.616 5.071 1.00 0.00 H new ATOM 0 HA HIS A 39 9.551 1.472 5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.402 2.966 7.419 1.00 0.00 H new ATOM 0 HB3 HIS A 39 10.337 3.792 5.875 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.728 5.104 5.634 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.579 4.653 9.383 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.701 6.856 7.189 1.00 0.00 H new ATOM 178 N ILE A 40 8.480 0.730 7.937 1.00 0.00 N ATOM 179 CA ILE A 40 7.709 0.064 8.973 1.00 0.00 C ATOM 180 C ILE A 40 7.968 0.752 10.316 1.00 0.00 C ATOM 181 O ILE A 40 8.945 1.483 10.466 1.00 0.00 O ATOM 182 CB ILE A 40 8.009 -1.437 8.983 1.00 0.00 C ATOM 183 CG1 ILE A 40 7.631 -2.080 7.648 1.00 0.00 C ATOM 184 CG2 ILE A 40 7.323 -2.124 10.166 1.00 0.00 C ATOM 185 CD1 ILE A 40 8.878 -2.418 6.829 1.00 0.00 C ATOM 0 H ILE A 40 9.456 0.439 7.878 1.00 0.00 H new ATOM 0 HA ILE A 40 6.642 0.151 8.770 1.00 0.00 H new ATOM 0 HB ILE A 40 9.083 -1.571 9.111 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.053 -2.987 7.828 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.993 -1.402 7.082 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.552 -3.190 10.150 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.683 -1.689 11.098 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.245 -1.983 10.093 1.00 0.00 H new ATOM 0 HD11 ILE A 40 8.581 -2.874 5.885 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.441 -1.506 6.630 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.502 -3.115 7.388 1.00 0.00 H new ATOM 197 N LYS A 41 7.073 0.493 11.258 1.00 0.00 N ATOM 198 CA LYS A 41 7.191 1.078 12.583 1.00 0.00 C ATOM 199 C LYS A 41 8.606 0.840 13.116 1.00 0.00 C ATOM 200 O LYS A 41 9.301 1.785 13.485 1.00 0.00 O ATOM 201 CB LYS A 41 6.090 0.548 13.503 1.00 0.00 C ATOM 202 CG LYS A 41 6.140 -0.979 13.595 1.00 0.00 C ATOM 203 CD LYS A 41 4.863 -1.532 14.229 1.00 0.00 C ATOM 204 CE LYS A 41 4.648 -2.997 13.843 1.00 0.00 C ATOM 205 NZ LYS A 41 5.351 -3.891 14.790 1.00 0.00 N ATOM 0 H LYS A 41 6.263 -0.114 11.130 1.00 0.00 H new ATOM 0 HA LYS A 41 7.044 2.157 12.538 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.203 0.980 14.497 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.116 0.862 13.128 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.269 -1.403 12.599 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.004 -1.283 14.185 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.924 -1.443 15.314 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.007 -0.938 13.908 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.582 -3.226 13.840 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.014 -3.170 12.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.195 -4.881 14.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.370 -3.683 14.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.983 -3.738 15.751 1.00 0.00 H new ATOM 219 N ARG A 42 8.990 -0.428 13.139 1.00 0.00 N ATOM 220 CA ARG A 42 10.309 -0.802 13.621 1.00 0.00 C ATOM 221 C ARG A 42 11.392 -0.080 12.817 1.00 0.00 C ATOM 222 O ARG A 42 12.485 0.168 13.324 1.00 0.00 O ATOM 223 CB ARG A 42 10.525 -2.313 13.514 1.00 0.00 C ATOM 224 CG ARG A 42 10.923 -2.906 14.867 1.00 0.00 C ATOM 225 CD ARG A 42 11.283 -4.388 14.732 1.00 0.00 C ATOM 226 NE ARG A 42 12.400 -4.722 15.644 1.00 0.00 N ATOM 227 CZ ARG A 42 13.677 -4.379 15.423 1.00 0.00 C ATOM 228 NH1 ARG A 42 14.005 -3.690 14.322 1.00 0.00 N ATOM 229 NH2 ARG A 42 14.625 -4.725 16.305 1.00 0.00 N ATOM 0 H ARG A 42 8.411 -1.209 12.832 1.00 0.00 H new ATOM 0 HA ARG A 42 10.375 -0.510 14.669 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.612 -2.790 13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.302 -2.522 12.778 1.00 0.00 H new ATOM 0 HG2 ARG A 42 11.773 -2.357 15.273 1.00 0.00 H new ATOM 0 HG3 ARG A 42 10.102 -2.791 15.574 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.415 -5.004 14.966 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.564 -4.610 13.703 1.00 0.00 H new ATOM 0 HE ARG A 42 12.185 -5.245 16.493 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.283 -3.426 13.652 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.977 -3.429 14.154 1.00 0.00 H new ATOM 0 HH21 ARG A 42 14.375 -5.249 17.144 1.00 0.00 H new ATOM 0 HH22 ARG A 42 15.597 -4.464 16.138 1.00 0.00 H new ATOM 243 N ASP A 43 11.051 0.236 11.576 1.00 0.00 N ATOM 244 CA ASP A 43 11.980 0.924 10.697 1.00 0.00 C ATOM 245 C ASP A 43 12.000 2.414 11.046 1.00 0.00 C ATOM 246 O ASP A 43 13.010 3.088 10.856 1.00 0.00 O ATOM 247 CB ASP A 43 11.558 0.788 9.232 1.00 0.00 C ATOM 248 CG ASP A 43 11.310 -0.646 8.763 1.00 0.00 C ATOM 249 OD1 ASP A 43 11.508 -1.558 9.594 1.00 0.00 O ATOM 250 OD2 ASP A 43 10.927 -0.799 7.582 1.00 0.00 O ATOM 0 H ASP A 43 10.144 0.028 11.159 1.00 0.00 H new ATOM 0 HA ASP A 43 12.964 0.476 10.832 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.648 1.368 9.076 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.331 1.232 8.604 1.00 0.00 H new ATOM 255 N CYS A 44 10.869 2.884 11.553 1.00 0.00 N ATOM 256 CA CYS A 44 10.742 4.282 11.931 1.00 0.00 C ATOM 257 C CYS A 44 11.409 4.472 13.294 1.00 0.00 C ATOM 258 O CYS A 44 11.041 3.815 14.267 1.00 0.00 O ATOM 259 CB CYS A 44 9.281 4.735 11.942 1.00 0.00 C ATOM 260 SG CYS A 44 9.187 6.549 11.729 1.00 0.00 S ATOM 0 H CYS A 44 10.033 2.322 11.711 1.00 0.00 H new ATOM 0 HA CYS A 44 11.242 4.908 11.192 1.00 0.00 H new ATOM 0 HB2 CYS A 44 8.731 4.238 11.143 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.809 4.446 12.881 1.00 0.00 H new ATOM 265 N LYS A 45 12.379 5.374 13.322 1.00 0.00 N ATOM 266 CA LYS A 45 13.101 5.660 14.550 1.00 0.00 C ATOM 267 C LYS A 45 12.526 6.923 15.194 1.00 0.00 C ATOM 268 O LYS A 45 13.068 8.014 15.022 1.00 0.00 O ATOM 269 CB LYS A 45 14.606 5.738 14.281 1.00 0.00 C ATOM 270 CG LYS A 45 15.336 4.550 14.910 1.00 0.00 C ATOM 271 CD LYS A 45 15.877 4.909 16.296 1.00 0.00 C ATOM 272 CE LYS A 45 17.197 4.187 16.574 1.00 0.00 C ATOM 273 NZ LYS A 45 17.494 4.189 18.024 1.00 0.00 N ATOM 0 H LYS A 45 12.682 5.917 12.513 1.00 0.00 H new ATOM 0 HA LYS A 45 12.969 4.849 15.266 1.00 0.00 H new ATOM 0 HB2 LYS A 45 14.787 5.753 13.206 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.004 6.669 14.684 1.00 0.00 H new ATOM 0 HG2 LYS A 45 14.656 3.702 14.990 1.00 0.00 H new ATOM 0 HG3 LYS A 45 16.158 4.240 14.264 1.00 0.00 H new ATOM 0 HD2 LYS A 45 16.027 5.987 16.364 1.00 0.00 H new ATOM 0 HD3 LYS A 45 15.144 4.640 17.057 1.00 0.00 H new ATOM 0 HE2 LYS A 45 17.141 3.161 16.210 1.00 0.00 H new ATOM 0 HE3 LYS A 45 18.006 4.674 16.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 18.393 3.695 18.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 17.568 5.170 18.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 16.730 3.704 18.536 1.00 0.00 H new ATOM 287 N GLU A 46 11.434 6.733 15.920 1.00 0.00 N ATOM 288 CA GLU A 46 10.778 7.844 16.589 1.00 0.00 C ATOM 289 C GLU A 46 9.943 7.336 17.766 1.00 0.00 C ATOM 290 O GLU A 46 10.172 7.727 18.909 1.00 0.00 O ATOM 291 CB GLU A 46 9.917 8.643 15.610 1.00 0.00 C ATOM 292 CG GLU A 46 9.205 9.796 16.320 1.00 0.00 C ATOM 293 CD GLU A 46 8.497 10.707 15.315 1.00 0.00 C ATOM 294 OE1 GLU A 46 7.516 10.225 14.707 1.00 0.00 O ATOM 295 OE2 GLU A 46 8.951 11.863 15.177 1.00 0.00 O ATOM 0 H GLU A 46 10.987 5.827 16.060 1.00 0.00 H new ATOM 0 HA GLU A 46 11.546 8.514 16.976 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.542 9.036 14.808 1.00 0.00 H new ATOM 0 HB3 GLU A 46 9.181 7.986 15.148 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.479 9.398 17.029 1.00 0.00 H new ATOM 0 HG3 GLU A 46 9.928 10.375 16.895 1.00 0.00 H new ATOM 302 N GLU A 47 8.991 6.472 17.445 1.00 0.00 N ATOM 303 CA GLU A 47 8.119 5.906 18.461 1.00 0.00 C ATOM 304 C GLU A 47 7.323 7.014 19.154 1.00 0.00 C ATOM 305 O GLU A 47 7.551 8.197 18.905 1.00 0.00 O ATOM 306 CB GLU A 47 8.921 5.090 19.477 1.00 0.00 C ATOM 307 CG GLU A 47 9.396 3.770 18.867 1.00 0.00 C ATOM 308 CD GLU A 47 10.787 3.397 19.384 1.00 0.00 C ATOM 309 OE1 GLU A 47 11.569 4.337 19.639 1.00 0.00 O ATOM 310 OE2 GLU A 47 11.035 2.178 19.514 1.00 0.00 O ATOM 0 H GLU A 47 8.804 6.150 16.495 1.00 0.00 H new ATOM 0 HA GLU A 47 7.416 5.230 17.974 1.00 0.00 H new ATOM 0 HB2 GLU A 47 9.781 5.668 19.816 1.00 0.00 H new ATOM 0 HB3 GLU A 47 8.306 4.889 20.354 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.689 2.977 19.111 1.00 0.00 H new ATOM 0 HG3 GLU A 47 9.418 3.854 17.781 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 7.359 6.898 10.379 1.00 0.00 ZN