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 1.249 1.424 -1.672 1.00 0.00 C ATOM 4 O LYS A 27 2.201 2.193 -1.792 1.00 0.00 O ATOM 5 CB LYS A 27 1.244 -1.127 -1.434 1.00 0.00 C ATOM 6 CG LYS A 27 -0.166 -1.369 -1.976 1.00 0.00 C ATOM 7 CD LYS A 27 -0.465 -2.866 -2.080 1.00 0.00 C ATOM 8 CE LYS A 27 -1.542 -3.138 -3.132 1.00 0.00 C ATOM 9 NZ LYS A 27 -1.394 -4.504 -3.682 1.00 0.00 N ATOM 0 HA LYS A 27 2.323 0.252 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.963 -1.161 -2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.513 -1.924 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.897 -0.893 -1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.267 -0.906 -2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.446 -3.405 -2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.794 -3.243 -1.112 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.531 -3.023 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.467 -2.406 -3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.132 -4.673 -4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.458 -4.601 -4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.488 -5.199 -2.914 1.00 0.00 H new ATOM 23 N GLY A 28 0.099 1.545 -2.319 1.00 0.00 N ATOM 24 CA GLY A 28 -0.123 2.637 -3.251 1.00 0.00 C ATOM 25 C GLY A 28 -0.741 2.127 -4.555 1.00 0.00 C ATOM 26 O GLY A 28 -0.634 0.944 -4.876 1.00 0.00 O ATOM 0 H GLY A 28 -0.689 0.905 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.781 3.379 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.822 3.137 -3.463 1.00 0.00 H new ATOM 30 N PRO A 29 -1.388 3.070 -5.291 1.00 0.00 N ATOM 31 CA PRO A 29 -2.022 2.729 -6.553 1.00 0.00 C ATOM 32 C PRO A 29 -0.980 2.535 -7.655 1.00 0.00 C ATOM 33 O PRO A 29 -0.038 3.317 -7.768 1.00 0.00 O ATOM 34 CB PRO A 29 -2.980 3.875 -6.835 1.00 0.00 C ATOM 35 CG PRO A 29 -2.512 5.032 -5.968 1.00 0.00 C ATOM 36 CD PRO A 29 -1.535 4.480 -4.942 1.00 0.00 C ATOM 0 HA PRO A 29 -2.558 1.781 -6.512 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -2.964 4.147 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.005 3.595 -6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.033 5.797 -6.579 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.360 5.505 -5.472 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.578 5.001 -4.986 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.916 4.599 -3.928 1.00 0.00 H new ATOM 44 N VAL A 30 -1.184 1.487 -8.441 1.00 0.00 N ATOM 45 CA VAL A 30 -0.273 1.180 -9.531 1.00 0.00 C ATOM 46 C VAL A 30 -0.900 1.624 -10.854 1.00 0.00 C ATOM 47 O VAL A 30 -2.091 1.416 -11.081 1.00 0.00 O ATOM 48 CB VAL A 30 0.088 -0.306 -9.509 1.00 0.00 C ATOM 49 CG1 VAL A 30 -1.131 -1.171 -9.839 1.00 0.00 C ATOM 50 CG2 VAL A 30 1.246 -0.604 -10.464 1.00 0.00 C ATOM 0 H VAL A 30 -1.967 0.840 -8.344 1.00 0.00 H new ATOM 0 HA VAL A 30 0.661 1.729 -9.414 1.00 0.00 H new ATOM 0 HB VAL A 30 0.414 -0.556 -8.499 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.847 -2.223 -9.817 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.915 -0.991 -9.103 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.500 -0.916 -10.832 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.482 -1.668 -10.429 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.960 -0.329 -11.479 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.122 -0.028 -10.165 1.00 0.00 H new ATOM 60 N CYS A 31 -0.070 2.227 -11.693 1.00 0.00 N ATOM 61 CA CYS A 31 -0.529 2.701 -12.988 1.00 0.00 C ATOM 62 C CYS A 31 -0.262 1.607 -14.022 1.00 0.00 C ATOM 63 O CYS A 31 0.889 1.289 -14.313 1.00 0.00 O ATOM 64 CB CYS A 31 0.136 4.024 -13.373 1.00 0.00 C ATOM 65 SG CYS A 31 -0.597 4.665 -14.922 1.00 0.00 S ATOM 0 H CYS A 31 0.917 2.398 -11.501 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.599 2.906 -12.945 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.008 4.752 -12.572 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.208 3.878 -13.502 1.00 0.00 H new ATOM 70 N PHE A 32 -1.348 1.059 -14.550 1.00 0.00 N ATOM 71 CA PHE A 32 -1.246 0.006 -15.546 1.00 0.00 C ATOM 72 C PHE A 32 -1.032 0.592 -16.943 1.00 0.00 C ATOM 73 O PHE A 32 -1.131 -0.120 -17.941 1.00 0.00 O ATOM 74 CB PHE A 32 -2.571 -0.760 -15.524 1.00 0.00 C ATOM 75 CG PHE A 32 -2.409 -2.279 -15.435 1.00 0.00 C ATOM 76 CD1 PHE A 32 -1.721 -2.830 -14.399 1.00 0.00 C ATOM 77 CD2 PHE A 32 -2.954 -3.078 -16.391 1.00 0.00 C ATOM 78 CE1 PHE A 32 -1.572 -4.240 -14.316 1.00 0.00 C ATOM 79 CE2 PHE A 32 -2.805 -4.487 -16.308 1.00 0.00 C ATOM 80 CZ PHE A 32 -2.116 -5.039 -15.272 1.00 0.00 C ATOM 0 H PHE A 32 -2.302 1.325 -14.306 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.398 -0.641 -15.319 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.163 -0.417 -14.675 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.135 -0.517 -16.425 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.288 -2.195 -13.640 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.500 -2.640 -17.213 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.026 -4.678 -13.493 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.238 -5.121 -17.067 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.002 -6.111 -15.209 1.00 0.00 H new ATOM 90 N SER A 33 -0.744 1.885 -16.970 1.00 0.00 N ATOM 91 CA SER A 33 -0.517 2.575 -18.228 1.00 0.00 C ATOM 92 C SER A 33 0.978 2.855 -18.408 1.00 0.00 C ATOM 93 O SER A 33 1.537 2.596 -19.474 1.00 0.00 O ATOM 94 CB SER A 33 -1.312 3.880 -18.293 1.00 0.00 C ATOM 95 OG SER A 33 -2.713 3.659 -18.153 1.00 0.00 O ATOM 0 H SER A 33 -0.663 2.473 -16.140 1.00 0.00 H new ATOM 0 HA SER A 33 -0.861 1.932 -19.038 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.971 4.552 -17.506 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.116 4.377 -19.243 1.00 0.00 H new ATOM 0 HG SER A 33 -3.186 4.516 -18.198 1.00 0.00 H new ATOM 101 N CYS A 34 1.580 3.378 -17.351 1.00 0.00 N ATOM 102 CA CYS A 34 2.998 3.695 -17.380 1.00 0.00 C ATOM 103 C CYS A 34 3.745 2.627 -16.578 1.00 0.00 C ATOM 104 O CYS A 34 4.854 2.236 -16.942 1.00 0.00 O ATOM 105 CB CYS A 34 3.274 5.103 -16.849 1.00 0.00 C ATOM 106 SG CYS A 34 2.511 5.310 -15.198 1.00 0.00 S ATOM 0 H CYS A 34 1.113 3.590 -16.469 1.00 0.00 H new ATOM 0 HA CYS A 34 3.353 3.690 -18.410 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.349 5.273 -16.786 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.874 5.846 -17.539 1.00 0.00 H new ATOM 111 N GLY A 35 3.109 2.185 -15.504 1.00 0.00 N ATOM 112 CA GLY A 35 3.699 1.170 -14.649 1.00 0.00 C ATOM 113 C GLY A 35 4.369 1.803 -13.428 1.00 0.00 C ATOM 114 O GLY A 35 5.276 1.217 -12.839 1.00 0.00 O ATOM 0 H GLY A 35 2.190 2.512 -15.206 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.929 0.471 -14.324 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.433 0.595 -15.214 1.00 0.00 H new ATOM 118 N LYS A 36 3.896 2.992 -13.083 1.00 0.00 N ATOM 119 CA LYS A 36 4.437 3.712 -11.943 1.00 0.00 C ATOM 120 C LYS A 36 3.491 3.556 -10.751 1.00 0.00 C ATOM 121 O LYS A 36 2.495 2.838 -10.834 1.00 0.00 O ATOM 122 CB LYS A 36 4.723 5.168 -12.315 1.00 0.00 C ATOM 123 CG LYS A 36 6.225 5.404 -12.489 1.00 0.00 C ATOM 124 CD LYS A 36 6.852 5.924 -11.193 1.00 0.00 C ATOM 125 CE LYS A 36 8.367 5.713 -11.194 1.00 0.00 C ATOM 126 NZ LYS A 36 8.810 5.137 -9.905 1.00 0.00 N ATOM 0 H LYS A 36 3.143 3.475 -13.574 1.00 0.00 H new ATOM 0 HA LYS A 36 5.397 3.289 -11.646 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.202 5.420 -13.239 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.335 5.828 -11.540 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.711 4.474 -12.785 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.393 6.121 -13.292 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.629 6.985 -11.077 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.410 5.410 -10.339 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.647 5.049 -12.012 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.872 6.663 -11.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.841 5.000 -9.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.560 5.785 -9.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.341 4.221 -9.755 1.00 0.00 H new ATOM 140 N THR A 37 3.834 4.240 -9.670 1.00 0.00 N ATOM 141 CA THR A 37 3.028 4.187 -8.463 1.00 0.00 C ATOM 142 C THR A 37 2.616 5.597 -8.034 1.00 0.00 C ATOM 143 O THR A 37 3.383 6.545 -8.190 1.00 0.00 O ATOM 144 CB THR A 37 3.824 3.434 -7.395 1.00 0.00 C ATOM 145 OG1 THR A 37 4.783 4.387 -6.943 1.00 0.00 O ATOM 146 CG2 THR A 37 4.670 2.304 -7.983 1.00 0.00 C ATOM 0 H THR A 37 4.660 4.835 -9.605 1.00 0.00 H new ATOM 0 HA THR A 37 2.096 3.648 -8.633 1.00 0.00 H new ATOM 0 HB THR A 37 3.139 3.025 -6.652 1.00 0.00 H new ATOM 0 HG1 THR A 37 5.342 3.983 -6.247 1.00 0.00 H new ATOM 0 HG21 THR A 37 5.214 1.803 -7.183 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.021 1.587 -8.485 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.379 2.716 -8.701 1.00 0.00 H new ATOM 154 N GLY A 38 1.406 5.689 -7.501 1.00 0.00 N ATOM 155 CA GLY A 38 0.884 6.967 -7.048 1.00 0.00 C ATOM 156 C GLY A 38 -0.372 7.354 -7.832 1.00 0.00 C ATOM 157 O GLY A 38 -0.845 8.485 -7.734 1.00 0.00 O ATOM 0 H GLY A 38 0.773 4.900 -7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.651 6.913 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.645 7.738 -7.169 1.00 0.00 H new ATOM 161 N HIS A 39 -0.877 6.392 -8.590 1.00 0.00 N ATOM 162 CA HIS A 39 -2.070 6.619 -9.389 1.00 0.00 C ATOM 163 C HIS A 39 -2.473 5.319 -10.088 1.00 0.00 C ATOM 164 O HIS A 39 -1.634 4.452 -10.329 1.00 0.00 O ATOM 165 CB HIS A 39 -1.857 7.775 -10.367 1.00 0.00 C ATOM 166 CG HIS A 39 -0.848 7.484 -11.453 1.00 0.00 C ATOM 167 ND1 HIS A 39 0.463 7.131 -11.183 1.00 0.00 N ATOM 168 CD2 HIS A 39 -0.972 7.495 -12.811 1.00 0.00 C ATOM 169 CE1 HIS A 39 1.090 6.942 -12.335 1.00 0.00 C ATOM 170 NE2 HIS A 39 0.200 7.168 -13.342 1.00 0.00 N ATOM 0 H HIS A 39 -0.483 5.455 -8.668 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.895 6.915 -8.741 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.811 8.026 -10.830 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.532 8.654 -9.810 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.876 7.033 -10.255 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.871 7.730 -13.361 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.125 6.658 -12.455 1.00 0.00 H new ATOM 178 N ILE A 40 -3.759 5.222 -10.392 1.00 0.00 N ATOM 179 CA ILE A 40 -4.286 4.043 -11.057 1.00 0.00 C ATOM 180 C ILE A 40 -4.417 4.323 -12.556 1.00 0.00 C ATOM 181 O ILE A 40 -4.414 5.479 -12.976 1.00 0.00 O ATOM 182 CB ILE A 40 -5.591 3.593 -10.398 1.00 0.00 C ATOM 183 CG1 ILE A 40 -5.366 3.219 -8.933 1.00 0.00 C ATOM 184 CG2 ILE A 40 -6.240 2.455 -11.189 1.00 0.00 C ATOM 185 CD1 ILE A 40 -5.779 4.362 -8.005 1.00 0.00 C ATOM 0 H ILE A 40 -4.452 5.942 -10.189 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.597 3.205 -10.948 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.287 4.432 -10.411 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.939 2.324 -8.690 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.315 2.978 -8.773 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.166 2.154 -10.699 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.459 2.794 -12.202 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.558 1.606 -11.230 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.609 4.069 -6.969 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.187 5.248 -8.234 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.836 4.584 -8.150 1.00 0.00 H new ATOM 197 N LYS A 41 -4.528 3.247 -13.320 1.00 0.00 N ATOM 198 CA LYS A 41 -4.660 3.363 -14.761 1.00 0.00 C ATOM 199 C LYS A 41 -5.770 4.363 -15.089 1.00 0.00 C ATOM 200 O LYS A 41 -5.544 5.333 -15.812 1.00 0.00 O ATOM 201 CB LYS A 41 -4.868 1.985 -15.393 1.00 0.00 C ATOM 202 CG LYS A 41 -6.094 1.288 -14.798 1.00 0.00 C ATOM 203 CD LYS A 41 -6.114 -0.196 -15.166 1.00 0.00 C ATOM 204 CE LYS A 41 -7.229 -0.497 -16.169 1.00 0.00 C ATOM 205 NZ LYS A 41 -8.393 -1.104 -15.485 1.00 0.00 N ATOM 0 H LYS A 41 -4.529 2.290 -12.967 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.740 3.753 -15.197 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.992 2.090 -16.471 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.982 1.370 -15.233 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.088 1.397 -13.714 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.002 1.769 -15.162 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.152 -0.482 -15.590 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.257 -0.795 -14.267 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.533 0.422 -16.670 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.860 -1.173 -16.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.140 -1.302 -16.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.103 -1.991 -15.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.755 -0.446 -14.766 1.00 0.00 H new ATOM 219 N ARG A 42 -6.946 4.095 -14.541 1.00 0.00 N ATOM 220 CA ARG A 42 -8.092 4.959 -14.766 1.00 0.00 C ATOM 221 C ARG A 42 -7.771 6.390 -14.330 1.00 0.00 C ATOM 222 O ARG A 42 -8.332 7.346 -14.864 1.00 0.00 O ATOM 223 CB ARG A 42 -9.318 4.461 -13.996 1.00 0.00 C ATOM 224 CG ARG A 42 -10.396 3.951 -14.953 1.00 0.00 C ATOM 225 CD ARG A 42 -11.301 2.927 -14.264 1.00 0.00 C ATOM 226 NE ARG A 42 -12.255 3.618 -13.369 1.00 0.00 N ATOM 227 CZ ARG A 42 -13.334 3.037 -12.828 1.00 0.00 C ATOM 228 NH1 ARG A 42 -13.604 1.750 -13.089 1.00 0.00 N ATOM 229 NH2 ARG A 42 -14.145 3.741 -12.026 1.00 0.00 N ATOM 0 H ARG A 42 -7.130 3.291 -13.941 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.316 4.942 -15.833 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.024 3.663 -13.315 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.721 5.269 -13.385 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.995 4.788 -15.311 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.927 3.498 -15.826 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.844 2.348 -15.011 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.697 2.222 -13.692 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.080 4.599 -13.150 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.988 1.213 -13.699 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.426 1.308 -12.677 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.941 4.720 -11.827 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.966 3.297 -11.615 1.00 0.00 H new ATOM 243 N ASP A 43 -6.870 6.492 -13.364 1.00 0.00 N ATOM 244 CA ASP A 43 -6.467 7.789 -12.850 1.00 0.00 C ATOM 245 C ASP A 43 -5.472 8.431 -13.819 1.00 0.00 C ATOM 246 O ASP A 43 -5.396 9.655 -13.917 1.00 0.00 O ATOM 247 CB ASP A 43 -5.781 7.655 -11.489 1.00 0.00 C ATOM 248 CG ASP A 43 -6.571 6.867 -10.442 1.00 0.00 C ATOM 249 OD1 ASP A 43 -7.705 6.459 -10.775 1.00 0.00 O ATOM 250 OD2 ASP A 43 -6.023 6.689 -9.333 1.00 0.00 O ATOM 0 H ASP A 43 -6.408 5.697 -12.924 1.00 0.00 H new ATOM 0 HA ASP A 43 -7.363 8.401 -12.743 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.814 7.172 -11.632 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.584 8.653 -11.098 1.00 0.00 H new ATOM 255 N CYS A 44 -4.734 7.575 -14.511 1.00 0.00 N ATOM 256 CA CYS A 44 -3.746 8.044 -15.469 1.00 0.00 C ATOM 257 C CYS A 44 -4.471 8.417 -16.763 1.00 0.00 C ATOM 258 O CYS A 44 -5.265 7.634 -17.282 1.00 0.00 O ATOM 259 CB CYS A 44 -2.652 7.000 -15.709 1.00 0.00 C ATOM 260 SG CYS A 44 -1.126 7.819 -16.298 1.00 0.00 S ATOM 0 H CYS A 44 -4.800 6.561 -14.428 1.00 0.00 H new ATOM 0 HA CYS A 44 -3.239 8.923 -15.072 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.450 6.455 -14.787 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.990 6.269 -16.444 1.00 0.00 H new ATOM 265 N LYS A 45 -4.173 9.614 -17.247 1.00 0.00 N ATOM 266 CA LYS A 45 -4.787 10.101 -18.470 1.00 0.00 C ATOM 267 C LYS A 45 -3.695 10.593 -19.422 1.00 0.00 C ATOM 268 O LYS A 45 -3.496 11.797 -19.576 1.00 0.00 O ATOM 269 CB LYS A 45 -5.848 11.157 -18.153 1.00 0.00 C ATOM 270 CG LYS A 45 -7.216 10.509 -17.933 1.00 0.00 C ATOM 271 CD LYS A 45 -8.336 11.388 -18.492 1.00 0.00 C ATOM 272 CE LYS A 45 -9.164 12.007 -17.363 1.00 0.00 C ATOM 273 NZ LYS A 45 -8.586 13.307 -16.950 1.00 0.00 N ATOM 0 H LYS A 45 -3.514 10.261 -16.814 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.315 9.295 -18.979 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.558 11.714 -17.262 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.909 11.874 -18.971 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.241 9.532 -18.415 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.377 10.343 -16.868 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.909 12.178 -19.110 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.982 10.793 -19.137 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.193 12.148 -17.694 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.193 11.328 -16.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.159 13.714 -16.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.612 13.163 -16.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.581 13.958 -17.761 1.00 0.00 H new ATOM 287 N GLU A 46 -3.016 9.636 -20.038 1.00 0.00 N ATOM 288 CA GLU A 46 -1.950 9.957 -20.971 1.00 0.00 C ATOM 289 C GLU A 46 -1.788 8.835 -22.000 1.00 0.00 C ATOM 290 O GLU A 46 -1.940 9.062 -23.200 1.00 0.00 O ATOM 291 CB GLU A 46 -0.635 10.216 -20.234 1.00 0.00 C ATOM 292 CG GLU A 46 0.500 10.503 -21.219 1.00 0.00 C ATOM 293 CD GLU A 46 1.853 10.528 -20.505 1.00 0.00 C ATOM 294 OE1 GLU A 46 2.077 9.615 -19.682 1.00 0.00 O ATOM 295 OE2 GLU A 46 2.632 11.460 -20.798 1.00 0.00 O ATOM 0 H GLU A 46 -3.184 8.638 -19.909 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.220 10.872 -21.498 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.755 11.061 -19.556 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.380 9.350 -19.623 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.511 9.742 -21.999 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.326 11.460 -21.710 1.00 0.00 H new ATOM 302 N GLU A 47 -1.484 7.650 -21.493 1.00 0.00 N ATOM 303 CA GLU A 47 -1.302 6.493 -22.352 1.00 0.00 C ATOM 304 C GLU A 47 -0.561 6.892 -23.629 1.00 0.00 C ATOM 305 O GLU A 47 0.637 7.167 -23.596 1.00 0.00 O ATOM 306 CB GLU A 47 -2.644 5.835 -22.679 1.00 0.00 C ATOM 307 CG GLU A 47 -2.589 4.325 -22.435 1.00 0.00 C ATOM 308 CD GLU A 47 -2.487 3.560 -23.755 1.00 0.00 C ATOM 309 OE1 GLU A 47 -1.385 3.587 -24.344 1.00 0.00 O ATOM 310 OE2 GLU A 47 -3.515 2.964 -24.147 1.00 0.00 O ATOM 0 H GLU A 47 -1.359 7.466 -20.498 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.697 5.760 -21.818 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.429 6.278 -22.066 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.904 6.030 -23.719 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.732 4.086 -21.805 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.481 4.008 -21.895 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 0.595 6.653 -15.314 1.00 0.00 ZN