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+ -144:sc= -1.08 (180deg=-2.31!) 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 0.697 -0.172 -2.057 1.00 0.00 C ATOM 4 O LYS A 27 -0.172 -1.042 -2.098 1.00 0.00 O ATOM 5 CB LYS A 27 2.436 -0.729 -0.261 1.00 0.00 C ATOM 6 CG LYS A 27 3.563 0.031 0.441 1.00 0.00 C ATOM 7 CD LYS A 27 4.927 -0.569 0.099 1.00 0.00 C ATOM 8 CE LYS A 27 5.427 -0.059 -1.255 1.00 0.00 C ATOM 9 NZ LYS A 27 4.805 -0.824 -2.359 1.00 0.00 N ATOM 0 HA LYS A 27 1.824 1.187 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.016 -1.472 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.837 -1.270 -1.118 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.539 1.080 0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.409 0.001 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.646 -0.312 0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.855 -1.656 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.192 1.000 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.512 -0.151 -1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.494 -0.947 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.506 -1.757 -2.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.977 -0.307 -2.716 1.00 0.00 H new ATOM 23 N GLY A 28 1.154 0.483 -3.115 1.00 0.00 N ATOM 24 CA GLY A 28 0.639 0.210 -4.444 1.00 0.00 C ATOM 25 C GLY A 28 1.267 -1.060 -5.026 1.00 0.00 C ATOM 26 O GLY A 28 2.313 -1.509 -4.558 1.00 0.00 O ATOM 0 H GLY A 28 1.876 1.202 -3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.444 0.098 -4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.847 1.056 -5.099 1.00 0.00 H new ATOM 30 N PRO A 29 0.586 -1.616 -6.063 1.00 0.00 N ATOM 31 CA PRO A 29 1.066 -2.824 -6.712 1.00 0.00 C ATOM 32 C PRO A 29 2.263 -2.521 -7.615 1.00 0.00 C ATOM 33 O PRO A 29 2.223 -1.585 -8.413 1.00 0.00 O ATOM 34 CB PRO A 29 -0.133 -3.364 -7.475 1.00 0.00 C ATOM 35 CG PRO A 29 -1.103 -2.200 -7.604 1.00 0.00 C ATOM 36 CD PRO A 29 -0.656 -1.112 -6.642 1.00 0.00 C ATOM 0 HA PRO A 29 1.436 -3.565 -6.003 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.163 -3.736 -8.456 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.592 -4.198 -6.943 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -1.114 -1.824 -8.627 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -2.118 -2.522 -7.372 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.496 -0.167 -7.160 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.407 -0.931 -5.873 1.00 0.00 H new ATOM 44 N VAL A 30 3.300 -3.332 -7.461 1.00 0.00 N ATOM 45 CA VAL A 30 4.507 -3.162 -8.253 1.00 0.00 C ATOM 46 C VAL A 30 4.466 -4.119 -9.446 1.00 0.00 C ATOM 47 O VAL A 30 4.121 -5.290 -9.296 1.00 0.00 O ATOM 48 CB VAL A 30 5.743 -3.357 -7.373 1.00 0.00 C ATOM 49 CG1 VAL A 30 5.799 -4.781 -6.815 1.00 0.00 C ATOM 50 CG2 VAL A 30 7.021 -3.016 -8.140 1.00 0.00 C ATOM 0 H VAL A 30 3.329 -4.108 -6.800 1.00 0.00 H new ATOM 0 HA VAL A 30 4.564 -2.148 -8.650 1.00 0.00 H new ATOM 0 HB VAL A 30 5.667 -2.670 -6.530 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.687 -4.893 -6.193 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.909 -4.972 -6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.841 -5.493 -7.639 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.885 -3.163 -7.492 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.107 -3.665 -9.011 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.984 -1.976 -8.465 1.00 0.00 H new ATOM 60 N CYS A 31 4.824 -3.585 -10.604 1.00 0.00 N ATOM 61 CA CYS A 31 4.834 -4.378 -11.822 1.00 0.00 C ATOM 62 C CYS A 31 6.227 -4.987 -11.990 1.00 0.00 C ATOM 63 O CYS A 31 7.206 -4.265 -12.177 1.00 0.00 O ATOM 64 CB CYS A 31 4.425 -3.547 -13.041 1.00 0.00 C ATOM 65 SG CYS A 31 4.298 -4.621 -14.517 1.00 0.00 S ATOM 0 H CYS A 31 5.109 -2.613 -10.725 1.00 0.00 H new ATOM 0 HA CYS A 31 4.097 -5.177 -11.743 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.469 -3.058 -12.854 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.157 -2.759 -13.216 1.00 0.00 H new ATOM 70 N PHE A 32 6.273 -6.309 -11.914 1.00 0.00 N ATOM 71 CA PHE A 32 7.531 -7.023 -12.054 1.00 0.00 C ATOM 72 C PHE A 32 7.852 -7.284 -13.527 1.00 0.00 C ATOM 73 O PHE A 32 8.716 -8.102 -13.843 1.00 0.00 O ATOM 74 CB PHE A 32 7.366 -8.363 -11.335 1.00 0.00 C ATOM 75 CG PHE A 32 8.545 -8.733 -10.432 1.00 0.00 C ATOM 76 CD1 PHE A 32 9.779 -8.926 -10.970 1.00 0.00 C ATOM 77 CD2 PHE A 32 8.359 -8.869 -9.092 1.00 0.00 C ATOM 78 CE1 PHE A 32 10.874 -9.271 -10.134 1.00 0.00 C ATOM 79 CE2 PHE A 32 9.453 -9.213 -8.254 1.00 0.00 C ATOM 80 CZ PHE A 32 10.687 -9.406 -8.793 1.00 0.00 C ATOM 0 H PHE A 32 5.460 -6.904 -11.757 1.00 0.00 H new ATOM 0 HA PHE A 32 8.344 -6.432 -11.632 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.457 -8.332 -10.734 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.230 -9.148 -12.078 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.926 -8.817 -12.034 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.379 -8.715 -8.665 1.00 0.00 H new ATOM 0 HE1 PHE A 32 11.853 -9.426 -10.562 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.305 -9.321 -7.190 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.519 -9.667 -8.156 1.00 0.00 H new ATOM 90 N SER A 33 7.138 -6.577 -14.390 1.00 0.00 N ATOM 91 CA SER A 33 7.336 -6.722 -15.823 1.00 0.00 C ATOM 92 C SER A 33 7.979 -5.457 -16.393 1.00 0.00 C ATOM 93 O SER A 33 8.907 -5.536 -17.198 1.00 0.00 O ATOM 94 CB SER A 33 6.014 -7.011 -16.535 1.00 0.00 C ATOM 95 OG SER A 33 6.204 -7.302 -17.917 1.00 0.00 O ATOM 0 H SER A 33 6.421 -5.902 -14.125 1.00 0.00 H new ATOM 0 HA SER A 33 8.002 -7.568 -15.992 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.519 -7.853 -16.052 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.352 -6.151 -16.433 1.00 0.00 H new ATOM 0 HG SER A 33 5.336 -7.482 -18.336 1.00 0.00 H new ATOM 101 N CYS A 34 7.463 -4.319 -15.954 1.00 0.00 N ATOM 102 CA CYS A 34 7.975 -3.039 -16.411 1.00 0.00 C ATOM 103 C CYS A 34 8.755 -2.396 -15.262 1.00 0.00 C ATOM 104 O CYS A 34 9.731 -1.681 -15.492 1.00 0.00 O ATOM 105 CB CYS A 34 6.855 -2.128 -16.919 1.00 0.00 C ATOM 106 SG CYS A 34 5.581 -1.921 -15.622 1.00 0.00 S ATOM 0 H CYS A 34 6.695 -4.257 -15.286 1.00 0.00 H new ATOM 0 HA CYS A 34 8.640 -3.194 -17.260 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.263 -1.157 -17.198 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.407 -2.555 -17.816 1.00 0.00 H new ATOM 111 N GLY A 35 8.296 -2.671 -14.050 1.00 0.00 N ATOM 112 CA GLY A 35 8.939 -2.129 -12.865 1.00 0.00 C ATOM 113 C GLY A 35 8.285 -0.813 -12.441 1.00 0.00 C ATOM 114 O GLY A 35 8.924 0.028 -11.809 1.00 0.00 O ATOM 0 H GLY A 35 7.486 -3.262 -13.863 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.875 -2.850 -12.050 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.998 -1.966 -13.064 1.00 0.00 H new ATOM 118 N LYS A 36 7.018 -0.674 -12.805 1.00 0.00 N ATOM 119 CA LYS A 36 6.270 0.526 -12.470 1.00 0.00 C ATOM 120 C LYS A 36 5.357 0.237 -11.278 1.00 0.00 C ATOM 121 O LYS A 36 5.390 -0.858 -10.718 1.00 0.00 O ATOM 122 CB LYS A 36 5.528 1.055 -13.699 1.00 0.00 C ATOM 123 CG LYS A 36 5.543 2.585 -13.732 1.00 0.00 C ATOM 124 CD LYS A 36 4.203 3.136 -14.223 1.00 0.00 C ATOM 125 CE LYS A 36 4.406 4.384 -15.086 1.00 0.00 C ATOM 126 NZ LYS A 36 3.411 4.423 -16.181 1.00 0.00 N ATOM 0 H LYS A 36 6.491 -1.373 -13.329 1.00 0.00 H new ATOM 0 HA LYS A 36 6.947 1.324 -12.167 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.992 0.664 -14.605 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.498 0.698 -13.688 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.756 2.972 -12.735 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.344 2.930 -14.386 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.681 2.372 -14.799 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.571 3.379 -13.369 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.313 5.279 -14.470 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.414 4.386 -15.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.562 5.275 -16.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.518 3.578 -16.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.452 4.443 -15.778 1.00 0.00 H new ATOM 140 N THR A 37 4.563 1.237 -10.924 1.00 0.00 N ATOM 141 CA THR A 37 3.643 1.104 -9.808 1.00 0.00 C ATOM 142 C THR A 37 2.211 1.399 -10.260 1.00 0.00 C ATOM 143 O THR A 37 1.990 2.253 -11.116 1.00 0.00 O ATOM 144 CB THR A 37 4.127 2.023 -8.684 1.00 0.00 C ATOM 145 OG1 THR A 37 3.722 3.324 -9.100 1.00 0.00 O ATOM 146 CG2 THR A 37 5.653 2.111 -8.615 1.00 0.00 C ATOM 0 H THR A 37 4.538 2.143 -11.391 1.00 0.00 H new ATOM 0 HA THR A 37 3.627 0.083 -9.428 1.00 0.00 H new ATOM 0 HB THR A 37 3.741 1.663 -7.730 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.995 3.982 -8.427 1.00 0.00 H new ATOM 0 HG21 THR A 37 5.943 2.775 -7.801 1.00 0.00 H new ATOM 0 HG22 THR A 37 6.067 1.118 -8.438 1.00 0.00 H new ATOM 0 HG23 THR A 37 6.038 2.502 -9.557 1.00 0.00 H new ATOM 154 N GLY A 38 1.276 0.674 -9.663 1.00 0.00 N ATOM 155 CA GLY A 38 -0.129 0.848 -9.993 1.00 0.00 C ATOM 156 C GLY A 38 -0.705 -0.423 -10.622 1.00 0.00 C ATOM 157 O GLY A 38 -1.842 -0.427 -11.090 1.00 0.00 O ATOM 0 H GLY A 38 1.463 -0.034 -8.953 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.690 1.099 -9.092 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.244 1.684 -10.683 1.00 0.00 H new ATOM 161 N HIS A 39 0.107 -1.470 -10.612 1.00 0.00 N ATOM 162 CA HIS A 39 -0.308 -2.744 -11.175 1.00 0.00 C ATOM 163 C HIS A 39 0.784 -3.789 -10.939 1.00 0.00 C ATOM 164 O HIS A 39 1.955 -3.444 -10.784 1.00 0.00 O ATOM 165 CB HIS A 39 -0.673 -2.591 -12.652 1.00 0.00 C ATOM 166 CG HIS A 39 0.506 -2.299 -13.550 1.00 0.00 C ATOM 167 ND1 HIS A 39 1.076 -1.042 -13.655 1.00 0.00 N ATOM 168 CD2 HIS A 39 1.217 -3.114 -14.382 1.00 0.00 C ATOM 169 CE1 HIS A 39 2.081 -1.109 -14.513 1.00 0.00 C ATOM 170 NE2 HIS A 39 2.166 -2.394 -14.963 1.00 0.00 N ATOM 0 H HIS A 39 1.050 -1.462 -10.223 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.210 -3.092 -10.672 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.158 -3.506 -12.992 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.402 -1.787 -12.754 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.773 -0.206 -13.156 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.037 -4.167 -14.540 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.722 -0.290 -14.806 1.00 0.00 H new ATOM 178 N ILE A 40 0.363 -5.044 -10.920 1.00 0.00 N ATOM 179 CA ILE A 40 1.290 -6.142 -10.706 1.00 0.00 C ATOM 180 C ILE A 40 1.658 -6.764 -12.054 1.00 0.00 C ATOM 181 O ILE A 40 0.946 -6.582 -13.040 1.00 0.00 O ATOM 182 CB ILE A 40 0.712 -7.145 -9.705 1.00 0.00 C ATOM 183 CG1 ILE A 40 0.450 -6.478 -8.352 1.00 0.00 C ATOM 184 CG2 ILE A 40 1.616 -8.372 -9.574 1.00 0.00 C ATOM 185 CD1 ILE A 40 -1.044 -6.215 -8.151 1.00 0.00 C ATOM 0 H ILE A 40 -0.609 -5.326 -11.049 1.00 0.00 H new ATOM 0 HA ILE A 40 2.215 -5.777 -10.259 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.249 -7.493 -10.085 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.822 -7.116 -7.550 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.000 -5.539 -8.293 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.182 -9.069 -8.857 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.709 -8.861 -10.544 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.602 -8.062 -9.228 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.203 -5.741 -7.182 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.407 -5.558 -8.941 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.588 -7.159 -8.186 1.00 0.00 H new ATOM 197 N LYS A 41 2.770 -7.485 -12.055 1.00 0.00 N ATOM 198 CA LYS A 41 3.241 -8.134 -13.266 1.00 0.00 C ATOM 199 C LYS A 41 2.086 -8.906 -13.908 1.00 0.00 C ATOM 200 O LYS A 41 1.784 -8.715 -15.084 1.00 0.00 O ATOM 201 CB LYS A 41 4.468 -8.998 -12.968 1.00 0.00 C ATOM 202 CG LYS A 41 4.588 -10.146 -13.973 1.00 0.00 C ATOM 203 CD LYS A 41 5.756 -11.067 -13.617 1.00 0.00 C ATOM 204 CE LYS A 41 5.353 -12.537 -13.744 1.00 0.00 C ATOM 205 NZ LYS A 41 5.416 -12.972 -15.157 1.00 0.00 N ATOM 0 H LYS A 41 3.359 -7.634 -11.235 1.00 0.00 H new ATOM 0 HA LYS A 41 3.571 -7.392 -13.993 1.00 0.00 H new ATOM 0 HB2 LYS A 41 5.367 -8.383 -13.004 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.397 -9.401 -11.958 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.661 -10.719 -13.989 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.731 -9.743 -14.976 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.601 -10.860 -14.274 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.087 -10.864 -12.599 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.015 -13.155 -13.137 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.343 -12.678 -13.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.139 -13.972 -15.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.767 -12.394 -15.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.386 -12.856 -15.513 1.00 0.00 H new ATOM 219 N ARG A 42 1.472 -9.764 -13.105 1.00 0.00 N ATOM 220 CA ARG A 42 0.357 -10.566 -13.580 1.00 0.00 C ATOM 221 C ARG A 42 -0.765 -9.663 -14.094 1.00 0.00 C ATOM 222 O ARG A 42 -1.504 -10.041 -15.003 1.00 0.00 O ATOM 223 CB ARG A 42 -0.189 -11.464 -12.467 1.00 0.00 C ATOM 224 CG ARG A 42 0.724 -12.670 -12.239 1.00 0.00 C ATOM 225 CD ARG A 42 -0.039 -13.817 -11.573 1.00 0.00 C ATOM 226 NE ARG A 42 0.712 -14.311 -10.398 1.00 0.00 N ATOM 227 CZ ARG A 42 1.683 -15.231 -10.459 1.00 0.00 C ATOM 228 NH1 ARG A 42 2.026 -15.764 -11.639 1.00 0.00 N ATOM 229 NH2 ARG A 42 2.311 -15.619 -9.341 1.00 0.00 N ATOM 0 H ARG A 42 1.726 -9.921 -12.130 1.00 0.00 H new ATOM 0 HA ARG A 42 0.723 -11.195 -14.392 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.279 -10.891 -11.544 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.190 -11.806 -12.729 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.134 -13.006 -13.192 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.568 -12.379 -11.614 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.028 -13.477 -11.266 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.188 -14.628 -12.286 1.00 0.00 H new ATOM 0 HE ARG A 42 0.475 -13.926 -9.483 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.548 -15.469 -12.490 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.766 -16.465 -11.686 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.050 -15.214 -8.442 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.051 -16.320 -9.389 1.00 0.00 H new ATOM 243 N ASP A 43 -0.859 -8.487 -13.492 1.00 0.00 N ATOM 244 CA ASP A 43 -1.879 -7.527 -13.877 1.00 0.00 C ATOM 245 C ASP A 43 -1.445 -6.815 -15.159 1.00 0.00 C ATOM 246 O ASP A 43 -2.273 -6.248 -15.871 1.00 0.00 O ATOM 247 CB ASP A 43 -2.077 -6.467 -12.791 1.00 0.00 C ATOM 248 CG ASP A 43 -2.212 -7.014 -11.370 1.00 0.00 C ATOM 249 OD1 ASP A 43 -2.228 -8.258 -11.240 1.00 0.00 O ATOM 250 OD2 ASP A 43 -2.296 -6.178 -10.445 1.00 0.00 O ATOM 0 H ASP A 43 -0.245 -8.177 -12.739 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.813 -8.069 -14.026 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.234 -5.777 -12.820 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.970 -5.889 -13.028 1.00 0.00 H new ATOM 255 N CYS A 44 -0.146 -6.868 -15.417 1.00 0.00 N ATOM 256 CA CYS A 44 0.409 -6.235 -16.601 1.00 0.00 C ATOM 257 C CYS A 44 0.167 -7.158 -17.797 1.00 0.00 C ATOM 258 O CYS A 44 0.930 -8.095 -18.026 1.00 0.00 O ATOM 259 CB CYS A 44 1.893 -5.906 -16.425 1.00 0.00 C ATOM 260 SG CYS A 44 2.362 -4.521 -17.525 1.00 0.00 S ATOM 0 H CYS A 44 0.538 -7.340 -14.826 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.089 -5.281 -16.773 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.095 -5.641 -15.387 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.498 -6.783 -16.653 1.00 0.00 H new ATOM 265 N LYS A 45 -0.898 -6.862 -18.528 1.00 0.00 N ATOM 266 CA LYS A 45 -1.249 -7.653 -19.694 1.00 0.00 C ATOM 267 C LYS A 45 -2.231 -6.864 -20.563 1.00 0.00 C ATOM 268 O LYS A 45 -3.412 -7.199 -20.632 1.00 0.00 O ATOM 269 CB LYS A 45 -1.771 -9.028 -19.272 1.00 0.00 C ATOM 270 CG LYS A 45 -2.003 -9.925 -20.489 1.00 0.00 C ATOM 271 CD LYS A 45 -0.680 -10.470 -21.029 1.00 0.00 C ATOM 272 CE LYS A 45 -0.739 -11.990 -21.193 1.00 0.00 C ATOM 273 NZ LYS A 45 -0.003 -12.409 -22.408 1.00 0.00 N ATOM 0 H LYS A 45 -1.529 -6.085 -18.335 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.366 -7.846 -20.303 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.056 -9.501 -18.598 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.703 -8.913 -18.718 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.657 -10.753 -20.215 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.513 -9.360 -21.269 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.456 -10.006 -21.989 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.131 -10.205 -20.350 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.309 -12.473 -20.316 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.777 -12.315 -21.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.053 -13.443 -22.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.430 -11.962 -23.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.992 -12.116 -22.330 1.00 0.00 H new ATOM 287 N GLU A 46 -1.705 -5.832 -21.206 1.00 0.00 N ATOM 288 CA GLU A 46 -2.520 -4.993 -22.068 1.00 0.00 C ATOM 289 C GLU A 46 -2.598 -5.594 -23.473 1.00 0.00 C ATOM 290 O GLU A 46 -3.683 -5.912 -23.956 1.00 0.00 O ATOM 291 CB GLU A 46 -1.977 -3.562 -22.113 1.00 0.00 C ATOM 292 CG GLU A 46 -2.808 -2.691 -23.056 1.00 0.00 C ATOM 293 CD GLU A 46 -2.724 -1.216 -22.657 1.00 0.00 C ATOM 294 OE1 GLU A 46 -1.648 -0.625 -22.891 1.00 0.00 O ATOM 295 OE2 GLU A 46 -3.738 -0.714 -22.125 1.00 0.00 O ATOM 0 H GLU A 46 -0.724 -5.558 -21.147 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.528 -4.951 -21.655 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -1.988 -3.133 -21.111 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.938 -3.573 -22.443 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.453 -2.815 -24.079 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.848 -3.018 -23.037 1.00 0.00 H new ATOM 302 N GLU A 47 -1.433 -5.729 -24.090 1.00 0.00 N ATOM 303 CA GLU A 47 -1.356 -6.286 -25.430 1.00 0.00 C ATOM 304 C GLU A 47 -0.081 -7.117 -25.587 1.00 0.00 C ATOM 305 O GLU A 47 -0.110 -8.338 -25.446 1.00 0.00 O ATOM 306 CB GLU A 47 -1.426 -5.183 -26.487 1.00 0.00 C ATOM 307 CG GLU A 47 -2.861 -4.986 -26.980 1.00 0.00 C ATOM 308 CD GLU A 47 -2.922 -3.918 -28.074 1.00 0.00 C ATOM 309 OE1 GLU A 47 -2.630 -4.277 -29.235 1.00 0.00 O ATOM 310 OE2 GLU A 47 -3.262 -2.766 -27.725 1.00 0.00 O ATOM 0 H GLU A 47 -0.535 -5.462 -23.687 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.214 -6.942 -25.580 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.050 -4.249 -26.069 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.781 -5.438 -27.328 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.250 -5.929 -27.365 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.499 -4.694 -26.146 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 3.638 -3.125 -16.216 1.00 0.00 ZN