USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 143 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 11 HIS HE2 : A 11 HIS NE2 : A 20 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 157:sc= -0.849 (180deg=-1.86!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= -0.664 (180deg=-3.82!) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= 0.162 (180deg=-1.13) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00985 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.180 -0.998 -0.797 1.00 3.50 N1+ ATOM 2 CA LYS A 1 4.003 -1.769 -0.416 1.00 62.24 C ATOM 3 C LYS A 1 3.145 -2.090 -1.636 1.00 1.10 C ATOM 4 O LYS A 1 3.014 -1.274 -2.547 1.00 44.40 O ATOM 5 CB LYS A 1 3.175 -1.000 0.615 1.00 0.40 C ATOM 6 CG LYS A 1 2.696 0.355 0.122 1.00 34.30 C ATOM 7 CD LYS A 1 3.736 1.436 0.363 1.00 72.15 C ATOM 8 CE LYS A 1 3.134 2.827 0.235 1.00 33.23 C ATOM 9 NZ LYS A 1 4.166 3.892 0.367 1.00 13.24 N1+ ATOM 0 H1 LYS A 1 5.530 -0.468 0.027 1.00 3.50 H new ATOM 0 H2 LYS A 1 5.923 -1.643 -1.135 1.00 3.50 H new ATOM 0 H3 LYS A 1 4.928 -0.332 -1.555 1.00 3.50 H new ATOM 0 HA LYS A 1 4.341 -2.706 0.026 1.00 62.24 H new ATOM 0 HB2 LYS A 1 2.310 -1.601 0.896 1.00 0.40 H new ATOM 0 HB3 LYS A 1 3.772 -0.859 1.516 1.00 0.40 H new ATOM 0 HG2 LYS A 1 2.471 0.297 -0.943 1.00 34.30 H new ATOM 0 HG3 LYS A 1 1.769 0.621 0.630 1.00 34.30 H new ATOM 0 HD2 LYS A 1 4.165 1.314 1.358 1.00 72.15 H new ATOM 0 HD3 LYS A 1 4.551 1.324 -0.352 1.00 72.15 H new ATOM 0 HE2 LYS A 1 2.637 2.920 -0.731 1.00 33.23 H new ATOM 0 HE3 LYS A 1 2.370 2.964 1.001 1.00 33.23 H new ATOM 0 HZ1 LYS A 1 3.716 4.825 0.274 1.00 13.24 H new ATOM 0 HZ2 LYS A 1 4.623 3.819 1.298 1.00 13.24 H new ATOM 0 HZ3 LYS A 1 4.881 3.777 -0.379 1.00 13.24 H new ATOM 23 N GLY A 2 2.561 -3.284 -1.646 1.00 34.25 N ATOM 24 CA GLY A 2 1.721 -3.690 -2.758 1.00 23.45 C ATOM 25 C GLY A 2 0.368 -4.203 -2.306 1.00 23.14 C ATOM 26 O GLY A 2 -0.418 -3.425 -1.769 1.00 13.43 O ATOM 0 H GLY A 2 2.654 -3.978 -0.904 1.00 34.25 H new ATOM 0 HA2 GLY A 2 1.579 -2.844 -3.430 1.00 23.45 H new ATOM 0 HA3 GLY A 2 2.229 -4.468 -3.328 1.00 23.45 H new ATOM 30 N CYS A 3 0.121 -5.486 -2.528 1.00 11.43 N ATOM 31 CA CYS A 3 -1.145 -6.082 -2.137 1.00 30.21 C ATOM 32 C CYS A 3 -1.229 -6.073 -0.609 1.00 52.12 C ATOM 33 O CYS A 3 -0.454 -5.412 0.083 1.00 74.24 O ATOM 34 CB CYS A 3 -1.306 -7.492 -2.709 1.00 34.23 C ATOM 35 SG CYS A 3 -2.966 -7.858 -3.393 1.00 43.25 S ATOM 0 H CYS A 3 0.776 -6.129 -2.973 1.00 11.43 H new ATOM 0 HA CYS A 3 -1.968 -5.497 -2.548 1.00 30.21 H new ATOM 0 HB2 CYS A 3 -0.565 -7.637 -3.495 1.00 34.23 H new ATOM 0 HB3 CYS A 3 -1.084 -8.215 -1.924 1.00 34.23 H new ATOM 40 N TRP A 4 -2.195 -6.826 -0.096 1.00 24.43 N ATOM 41 CA TRP A 4 -2.404 -6.923 1.344 1.00 14.14 C ATOM 42 C TRP A 4 -2.054 -8.317 1.853 1.00 12.24 C ATOM 43 O TRP A 4 -1.784 -8.506 3.040 1.00 70.04 O ATOM 44 CB TRP A 4 -3.856 -6.589 1.693 1.00 61.14 C ATOM 45 CG TRP A 4 -4.848 -7.506 1.044 1.00 53.23 C ATOM 46 CD1 TRP A 4 -5.276 -7.465 -0.253 1.00 12.15 C ATOM 47 CD2 TRP A 4 -5.538 -8.598 1.662 1.00 44.03 C ATOM 48 NE1 TRP A 4 -6.190 -8.466 -0.478 1.00 12.14 N ATOM 49 CE2 TRP A 4 -6.367 -9.176 0.681 1.00 52.44 C ATOM 50 CE3 TRP A 4 -5.533 -9.146 2.947 1.00 14.53 C ATOM 51 CZ2 TRP A 4 -7.183 -10.271 0.948 1.00 74.54 C ATOM 52 CZ3 TRP A 4 -6.344 -10.233 3.211 1.00 73.02 C ATOM 53 CH2 TRP A 4 -7.159 -10.787 2.215 1.00 74.21 C ATOM 0 H TRP A 4 -2.846 -7.378 -0.655 1.00 24.43 H new ATOM 0 HA TRP A 4 -1.746 -6.203 1.830 1.00 14.14 H new ATOM 0 HB2 TRP A 4 -3.982 -6.636 2.775 1.00 61.14 H new ATOM 0 HB3 TRP A 4 -4.068 -5.563 1.391 1.00 61.14 H new ATOM 0 HD1 TRP A 4 -4.945 -6.751 -0.992 1.00 12.15 H new ATOM 0 HE1 TRP A 4 -6.661 -8.651 -1.364 1.00 12.14 H new ATOM 0 HE3 TRP A 4 -4.906 -8.727 3.720 1.00 14.53 H new ATOM 0 HZ2 TRP A 4 -7.813 -10.699 0.182 1.00 74.54 H new ATOM 0 HZ3 TRP A 4 -6.350 -10.663 4.202 1.00 73.02 H new ATOM 0 HH2 TRP A 4 -7.780 -11.638 2.452 1.00 74.21 H new ATOM 64 N LYS A 5 -2.060 -9.291 0.950 1.00 52.33 N ATOM 65 CA LYS A 5 -1.742 -10.668 1.306 1.00 24.14 C ATOM 66 C LYS A 5 -0.623 -11.214 0.425 1.00 42.33 C ATOM 67 O LYS A 5 0.181 -12.038 0.862 1.00 14.14 O ATOM 68 CB LYS A 5 -2.985 -11.551 1.176 1.00 63.11 C ATOM 69 CG LYS A 5 -3.323 -11.917 -0.259 1.00 21.11 C ATOM 70 CD LYS A 5 -3.864 -10.723 -1.026 1.00 52.53 C ATOM 71 CE LYS A 5 -5.124 -11.081 -1.800 1.00 64.41 C ATOM 72 NZ LYS A 5 -4.940 -12.312 -2.619 1.00 0.33 N1+ ATOM 0 H LYS A 5 -2.282 -9.152 -0.036 1.00 52.33 H new ATOM 0 HA LYS A 5 -1.403 -10.679 2.342 1.00 24.14 H new ATOM 0 HB2 LYS A 5 -2.832 -12.465 1.749 1.00 63.11 H new ATOM 0 HB3 LYS A 5 -3.836 -11.034 1.620 1.00 63.11 H new ATOM 0 HG2 LYS A 5 -2.432 -12.298 -0.758 1.00 21.11 H new ATOM 0 HG3 LYS A 5 -4.060 -12.720 -0.267 1.00 21.11 H new ATOM 0 HD2 LYS A 5 -4.081 -9.911 -0.332 1.00 52.53 H new ATOM 0 HD3 LYS A 5 -3.103 -10.358 -1.716 1.00 52.53 H new ATOM 0 HE2 LYS A 5 -5.949 -11.228 -1.103 1.00 64.41 H new ATOM 0 HE3 LYS A 5 -5.400 -10.250 -2.450 1.00 64.41 H new ATOM 0 HZ1 LYS A 5 -5.421 -12.196 -3.534 1.00 0.33 H new ATOM 0 HZ2 LYS A 5 -3.925 -12.474 -2.780 1.00 0.33 H new ATOM 0 HZ3 LYS A 5 -5.345 -13.127 -2.116 1.00 0.33 H new ATOM 86 N CYS A 6 -0.575 -10.748 -0.819 1.00 13.11 N ATOM 87 CA CYS A 6 0.445 -11.188 -1.762 1.00 44.23 C ATOM 88 C CYS A 6 1.841 -10.821 -1.264 1.00 74.43 C ATOM 89 O CYS A 6 2.066 -9.716 -0.773 1.00 75.21 O ATOM 90 CB CYS A 6 0.202 -10.563 -3.137 1.00 43.53 C ATOM 91 SG CYS A 6 -1.420 -10.967 -3.862 1.00 5.13 S ATOM 0 H CYS A 6 -1.232 -10.065 -1.197 1.00 13.11 H new ATOM 0 HA CYS A 6 0.382 -12.273 -1.847 1.00 44.23 H new ATOM 0 HB2 CYS A 6 0.291 -9.480 -3.053 1.00 43.53 H new ATOM 0 HB3 CYS A 6 0.985 -10.895 -3.819 1.00 43.53 H new ATOM 96 N GLY A 7 2.775 -11.758 -1.395 1.00 71.45 N ATOM 97 CA GLY A 7 4.136 -11.516 -0.955 1.00 1.53 C ATOM 98 C GLY A 7 4.894 -10.598 -1.893 1.00 64.25 C ATOM 99 O GLY A 7 5.488 -9.609 -1.463 1.00 32.12 O ATOM 0 H GLY A 7 2.613 -12.681 -1.798 1.00 71.45 H new ATOM 0 HA2 GLY A 7 4.119 -11.078 0.043 1.00 1.53 H new ATOM 0 HA3 GLY A 7 4.664 -12.467 -0.877 1.00 1.53 H new ATOM 103 N LYS A 8 4.877 -10.927 -3.181 1.00 5.42 N ATOM 104 CA LYS A 8 5.569 -10.126 -4.184 1.00 72.03 C ATOM 105 C LYS A 8 5.194 -8.653 -4.058 1.00 54.12 C ATOM 106 O LYS A 8 6.038 -7.773 -4.221 1.00 55.54 O ATOM 107 CB LYS A 8 5.232 -10.630 -5.589 1.00 63.44 C ATOM 108 CG LYS A 8 3.758 -10.937 -5.789 1.00 21.03 C ATOM 109 CD LYS A 8 3.382 -10.936 -7.261 1.00 64.31 C ATOM 110 CE LYS A 8 2.034 -10.272 -7.492 1.00 33.22 C ATOM 111 NZ LYS A 8 2.030 -8.853 -7.041 1.00 50.23 N1+ ATOM 0 H LYS A 8 4.392 -11.743 -3.554 1.00 5.42 H new ATOM 0 HA LYS A 8 6.641 -10.225 -4.016 1.00 72.03 H new ATOM 0 HB2 LYS A 8 5.540 -9.881 -6.318 1.00 63.44 H new ATOM 0 HB3 LYS A 8 5.813 -11.530 -5.792 1.00 63.44 H new ATOM 0 HG2 LYS A 8 3.526 -11.909 -5.354 1.00 21.03 H new ATOM 0 HG3 LYS A 8 3.157 -10.199 -5.259 1.00 21.03 H new ATOM 0 HD2 LYS A 8 4.149 -10.413 -7.833 1.00 64.31 H new ATOM 0 HD3 LYS A 8 3.352 -11.961 -7.630 1.00 64.31 H new ATOM 0 HE2 LYS A 8 1.784 -10.317 -8.552 1.00 33.22 H new ATOM 0 HE3 LYS A 8 1.261 -10.825 -6.959 1.00 33.22 H new ATOM 0 HZ1 LYS A 8 1.282 -8.332 -7.542 1.00 50.23 H new ATOM 0 HZ2 LYS A 8 1.853 -8.815 -6.017 1.00 50.23 H new ATOM 0 HZ3 LYS A 8 2.952 -8.420 -7.249 1.00 50.23 H new ATOM 125 N GLU A 9 3.923 -8.393 -3.765 1.00 60.55 N ATOM 126 CA GLU A 9 3.438 -7.026 -3.617 1.00 31.41 C ATOM 127 C GLU A 9 3.829 -6.176 -4.822 1.00 62.22 C ATOM 128 O GLU A 9 4.877 -5.531 -4.827 1.00 31.40 O ATOM 129 CB GLU A 9 3.993 -6.401 -2.336 1.00 5.22 C ATOM 130 CG GLU A 9 3.320 -6.905 -1.071 1.00 12.14 C ATOM 131 CD GLU A 9 3.743 -6.132 0.163 1.00 24.24 C ATOM 132 OE1 GLU A 9 4.828 -6.429 0.706 1.00 1.54 O ATOM 133 OE2 GLU A 9 2.990 -5.230 0.586 1.00 75.42 O ATOM 0 H GLU A 9 3.212 -9.111 -3.626 1.00 60.55 H new ATOM 0 HA GLU A 9 2.350 -7.058 -3.555 1.00 31.41 H new ATOM 0 HB2 GLU A 9 5.062 -6.606 -2.275 1.00 5.22 H new ATOM 0 HB3 GLU A 9 3.879 -5.318 -2.391 1.00 5.22 H new ATOM 0 HG2 GLU A 9 2.238 -6.834 -1.186 1.00 12.14 H new ATOM 0 HG3 GLU A 9 3.557 -7.960 -0.933 1.00 12.14 H new ATOM 140 N GLY A 10 2.978 -6.181 -5.844 1.00 64.42 N ATOM 141 CA GLY A 10 3.252 -5.408 -7.041 1.00 64.44 C ATOM 142 C GLY A 10 2.016 -4.717 -7.581 1.00 31.40 C ATOM 143 O GLY A 10 2.028 -3.511 -7.827 1.00 55.13 O ATOM 0 H GLY A 10 2.104 -6.707 -5.864 1.00 64.42 H new ATOM 0 HA2 GLY A 10 4.015 -4.661 -6.821 1.00 64.44 H new ATOM 0 HA3 GLY A 10 3.661 -6.065 -7.808 1.00 64.44 H new ATOM 147 N HIS A 11 0.945 -5.483 -7.767 1.00 65.42 N ATOM 148 CA HIS A 11 -0.305 -4.937 -8.283 1.00 30.44 C ATOM 149 C HIS A 11 -1.169 -4.394 -7.148 1.00 71.35 C ATOM 150 O HIS A 11 -0.742 -4.356 -5.995 1.00 31.31 O ATOM 151 CB HIS A 11 -1.073 -6.009 -9.057 1.00 33.05 C ATOM 152 CG HIS A 11 -1.314 -7.260 -8.269 1.00 23.01 C ATOM 153 ND1 HIS A 11 -0.580 -8.414 -8.447 1.00 0.14 N ATOM 154 CD2 HIS A 11 -2.212 -7.533 -7.294 1.00 20.51 C ATOM 155 CE1 HIS A 11 -1.018 -9.344 -7.616 1.00 44.52 C ATOM 156 NE2 HIS A 11 -2.008 -8.835 -6.905 1.00 45.52 N ATOM 0 H HIS A 11 0.918 -6.483 -7.568 1.00 65.42 H new ATOM 0 HA HIS A 11 -0.064 -4.116 -8.958 1.00 30.44 H new ATOM 0 HB2 HIS A 11 -2.032 -5.599 -9.375 1.00 33.05 H new ATOM 0 HB3 HIS A 11 -0.518 -6.260 -9.961 1.00 33.05 H new ATOM 0 HD1 HIS A 11 0.182 -8.531 -9.115 1.00 0.14 H new ATOM 0 HD2 HIS A 11 -2.951 -6.854 -6.896 1.00 20.51 H new ATOM 0 HE1 HIS A 11 -0.632 -10.349 -7.533 1.00 44.52 H new ATOM 164 N GLN A 12 -2.384 -3.975 -7.486 1.00 34.05 N ATOM 165 CA GLN A 12 -3.307 -3.433 -6.495 1.00 41.20 C ATOM 166 C GLN A 12 -4.293 -4.499 -6.029 1.00 1.24 C ATOM 167 O GLN A 12 -4.696 -5.367 -6.803 1.00 4.44 O ATOM 168 CB GLN A 12 -4.066 -2.238 -7.074 1.00 42.33 C ATOM 169 CG GLN A 12 -5.256 -1.807 -6.233 1.00 34.22 C ATOM 170 CD GLN A 12 -5.536 -0.321 -6.335 1.00 54.22 C ATOM 171 OE1 GLN A 12 -6.422 0.106 -7.077 1.00 3.21 O ATOM 172 NE2 GLN A 12 -4.781 0.477 -5.589 1.00 35.12 N ATOM 0 H GLN A 12 -2.752 -4.000 -8.437 1.00 34.05 H new ATOM 0 HA GLN A 12 -2.724 -3.102 -5.635 1.00 41.20 H new ATOM 0 HB2 GLN A 12 -3.380 -1.397 -7.175 1.00 42.33 H new ATOM 0 HB3 GLN A 12 -4.412 -2.489 -8.076 1.00 42.33 H new ATOM 0 HG2 GLN A 12 -6.139 -2.362 -6.549 1.00 34.22 H new ATOM 0 HG3 GLN A 12 -5.073 -2.067 -5.191 1.00 34.22 H new ATOM 0 HE21 GLN A 12 -4.058 0.080 -4.988 1.00 35.12 H new ATOM 0 HE22 GLN A 12 -4.924 1.487 -5.617 1.00 35.12 H new ATOM 181 N MET A 13 -4.677 -4.427 -4.758 1.00 54.14 N ATOM 182 CA MET A 13 -5.617 -5.386 -4.189 1.00 53.24 C ATOM 183 C MET A 13 -6.914 -5.418 -4.992 1.00 61.02 C ATOM 184 O MET A 13 -7.469 -6.486 -5.252 1.00 50.22 O ATOM 185 CB MET A 13 -5.916 -5.036 -2.730 1.00 43.44 C ATOM 186 CG MET A 13 -6.466 -3.631 -2.543 1.00 33.21 C ATOM 187 SD MET A 13 -6.524 -3.133 -0.811 1.00 23.21 S ATOM 188 CE MET A 13 -6.396 -1.353 -0.966 1.00 61.40 C ATOM 0 H MET A 13 -4.352 -3.715 -4.104 1.00 54.14 H new ATOM 0 HA MET A 13 -5.159 -6.374 -4.232 1.00 53.24 H new ATOM 0 HB2 MET A 13 -6.633 -5.754 -2.332 1.00 43.44 H new ATOM 0 HB3 MET A 13 -5.002 -5.141 -2.145 1.00 43.44 H new ATOM 0 HG2 MET A 13 -5.848 -2.926 -3.099 1.00 33.21 H new ATOM 0 HG3 MET A 13 -7.469 -3.578 -2.966 1.00 33.21 H new ATOM 0 HE1 MET A 13 -6.418 -0.899 0.025 1.00 61.40 H new ATOM 0 HE2 MET A 13 -5.460 -1.097 -1.462 1.00 61.40 H new ATOM 0 HE3 MET A 13 -7.233 -0.978 -1.555 1.00 61.40 H new ATOM 198 N LYS A 14 -7.392 -4.241 -5.382 1.00 73.44 N ATOM 199 CA LYS A 14 -8.623 -4.134 -6.157 1.00 32.14 C ATOM 200 C LYS A 14 -8.521 -4.929 -7.454 1.00 42.04 C ATOM 201 O LYS A 14 -9.506 -5.499 -7.924 1.00 21.25 O ATOM 202 CB LYS A 14 -8.928 -2.667 -6.467 1.00 52.04 C ATOM 203 CG LYS A 14 -10.335 -2.436 -6.992 1.00 64.13 C ATOM 204 CD LYS A 14 -10.422 -2.697 -8.487 1.00 2.42 C ATOM 205 CE LYS A 14 -11.390 -1.738 -9.164 1.00 65.31 C ATOM 206 NZ LYS A 14 -10.737 -0.446 -9.512 1.00 54.43 N1+ ATOM 0 H LYS A 14 -6.946 -3.348 -5.174 1.00 73.44 H new ATOM 0 HA LYS A 14 -9.436 -4.550 -5.561 1.00 32.14 H new ATOM 0 HB2 LYS A 14 -8.785 -2.076 -5.562 1.00 52.04 H new ATOM 0 HB3 LYS A 14 -8.210 -2.303 -7.202 1.00 52.04 H new ATOM 0 HG2 LYS A 14 -11.032 -3.089 -6.467 1.00 64.13 H new ATOM 0 HG3 LYS A 14 -10.639 -1.410 -6.782 1.00 64.13 H new ATOM 0 HD2 LYS A 14 -9.433 -2.594 -8.934 1.00 2.42 H new ATOM 0 HD3 LYS A 14 -10.744 -3.724 -8.660 1.00 2.42 H new ATOM 0 HE2 LYS A 14 -11.786 -2.200 -10.068 1.00 65.31 H new ATOM 0 HE3 LYS A 14 -12.237 -1.551 -8.504 1.00 65.31 H new ATOM 0 HZ1 LYS A 14 -11.429 0.180 -9.971 1.00 54.43 H new ATOM 0 HZ2 LYS A 14 -10.381 0.007 -8.646 1.00 54.43 H new ATOM 0 HZ3 LYS A 14 -9.944 -0.622 -10.162 1.00 54.43 H new ATOM 220 N ASP A 15 -7.323 -4.964 -8.029 1.00 14.54 N ATOM 221 CA ASP A 15 -7.092 -5.691 -9.271 1.00 61.11 C ATOM 222 C ASP A 15 -6.522 -7.078 -8.991 1.00 33.14 C ATOM 223 O ASP A 15 -6.272 -7.856 -9.912 1.00 23.13 O ATOM 224 CB ASP A 15 -6.139 -4.908 -10.176 1.00 20.14 C ATOM 225 CG ASP A 15 -6.746 -3.610 -10.670 1.00 2.31 C ATOM 226 OD1 ASP A 15 -7.679 -3.669 -11.498 1.00 3.43 O ATOM 227 OD2 ASP A 15 -6.287 -2.535 -10.230 1.00 11.53 O ATOM 0 H ASP A 15 -6.497 -4.497 -7.654 1.00 14.54 H new ATOM 0 HA ASP A 15 -8.050 -5.807 -9.778 1.00 61.11 H new ATOM 0 HB2 ASP A 15 -5.220 -4.692 -9.631 1.00 20.14 H new ATOM 0 HB3 ASP A 15 -5.864 -5.526 -11.031 1.00 20.14 H new ATOM 232 N CYS A 16 -6.319 -7.381 -7.713 1.00 22.30 N ATOM 233 CA CYS A 16 -5.777 -8.673 -7.310 1.00 32.50 C ATOM 234 C CYS A 16 -6.691 -9.810 -7.759 1.00 31.22 C ATOM 235 O CYS A 16 -7.911 -9.652 -7.827 1.00 24.21 O ATOM 236 CB CYS A 16 -5.593 -8.722 -5.792 1.00 1.31 C ATOM 237 SG CYS A 16 -4.820 -10.255 -5.185 1.00 65.52 S ATOM 0 H CYS A 16 -6.522 -6.749 -6.939 1.00 22.30 H new ATOM 0 HA CYS A 16 -4.807 -8.798 -7.791 1.00 32.50 H new ATOM 0 HB2 CYS A 16 -4.983 -7.873 -5.483 1.00 1.31 H new ATOM 0 HB3 CYS A 16 -6.566 -8.605 -5.315 1.00 1.31 H new ATOM 242 N THR A 17 -6.093 -10.958 -8.064 1.00 50.41 N ATOM 243 CA THR A 17 -6.851 -12.121 -8.507 1.00 55.41 C ATOM 244 C THR A 17 -8.000 -12.425 -7.552 1.00 4.24 C ATOM 245 O THR A 17 -9.082 -12.828 -7.976 1.00 64.34 O ATOM 246 CB THR A 17 -5.953 -13.366 -8.624 1.00 63.05 C ATOM 247 OG1 THR A 17 -5.572 -13.820 -7.321 1.00 5.31 O ATOM 248 CG2 THR A 17 -4.708 -13.060 -9.444 1.00 74.14 C ATOM 0 H THR A 17 -5.085 -11.107 -8.012 1.00 50.41 H new ATOM 0 HA THR A 17 -7.254 -11.879 -9.491 1.00 55.41 H new ATOM 0 HB THR A 17 -6.519 -14.148 -9.130 1.00 63.05 H new ATOM 0 HG1 THR A 17 -5.002 -14.613 -7.405 1.00 5.31 H new ATOM 0 HG21 THR A 17 -4.089 -13.954 -9.513 1.00 74.14 H new ATOM 0 HG22 THR A 17 -5.000 -12.743 -10.445 1.00 74.14 H new ATOM 0 HG23 THR A 17 -4.142 -12.263 -8.962 1.00 74.14 H new ATOM 256 N GLU A 18 -7.756 -12.228 -6.260 1.00 13.24 N ATOM 257 CA GLU A 18 -8.772 -12.482 -5.244 1.00 43.23 C ATOM 258 C GLU A 18 -9.941 -11.513 -5.390 1.00 53.51 C ATOM 259 O GLU A 18 -9.826 -10.479 -6.049 1.00 73.13 O ATOM 260 CB GLU A 18 -8.166 -12.361 -3.844 1.00 53.13 C ATOM 261 CG GLU A 18 -7.653 -13.678 -3.287 1.00 73.11 C ATOM 262 CD GLU A 18 -8.718 -14.758 -3.268 1.00 41.31 C ATOM 263 OE1 GLU A 18 -9.462 -14.839 -2.268 1.00 25.10 O ATOM 264 OE2 GLU A 18 -8.808 -15.521 -4.252 1.00 45.24 O ATOM 0 H GLU A 18 -6.865 -11.894 -5.892 1.00 13.24 H new ATOM 0 HA GLU A 18 -9.144 -13.497 -5.384 1.00 43.23 H new ATOM 0 HB2 GLU A 18 -7.345 -11.644 -3.873 1.00 53.13 H new ATOM 0 HB3 GLU A 18 -8.918 -11.957 -3.166 1.00 53.13 H new ATOM 0 HG2 GLU A 18 -6.808 -14.017 -3.886 1.00 73.11 H new ATOM 0 HG3 GLU A 18 -7.283 -13.520 -2.274 1.00 73.11 H new ATOM 271 N ARG A 19 -11.066 -11.855 -4.771 1.00 13.42 N ATOM 272 CA ARG A 19 -12.258 -11.017 -4.833 1.00 4.54 C ATOM 273 C ARG A 19 -12.211 -9.926 -3.766 1.00 34.41 C ATOM 274 O ARG A 19 -12.750 -8.836 -3.956 1.00 3.44 O ATOM 275 CB ARG A 19 -13.516 -11.868 -4.653 1.00 1.22 C ATOM 276 CG ARG A 19 -13.724 -12.354 -3.228 1.00 1.02 C ATOM 277 CD ARG A 19 -14.648 -11.428 -2.453 1.00 34.23 C ATOM 278 NE ARG A 19 -16.047 -11.832 -2.565 1.00 54.14 N ATOM 279 CZ ARG A 19 -16.572 -12.856 -1.902 1.00 74.13 C ATOM 280 NH1 ARG A 19 -15.819 -13.576 -1.083 1.00 64.21 N ATOM 281 NH2 ARG A 19 -17.854 -13.161 -2.058 1.00 34.55 N ATOM 0 H ARG A 19 -11.177 -12.707 -4.221 1.00 13.42 H new ATOM 0 HA ARG A 19 -12.287 -10.542 -5.813 1.00 4.54 H new ATOM 0 HB2 ARG A 19 -14.385 -11.286 -4.960 1.00 1.22 H new ATOM 0 HB3 ARG A 19 -13.459 -12.730 -5.317 1.00 1.22 H new ATOM 0 HG2 ARG A 19 -14.144 -13.360 -3.243 1.00 1.02 H new ATOM 0 HG3 ARG A 19 -12.762 -12.418 -2.720 1.00 1.02 H new ATOM 0 HD2 ARG A 19 -14.356 -11.420 -1.403 1.00 34.23 H new ATOM 0 HD3 ARG A 19 -14.534 -10.409 -2.823 1.00 34.23 H new ATOM 0 HE ARG A 19 -16.654 -11.298 -3.187 1.00 54.14 H new ATOM 0 HH11 ARG A 19 -14.833 -13.344 -0.960 1.00 64.21 H new ATOM 0 HH12 ARG A 19 -16.225 -14.362 -0.575 1.00 64.21 H new ATOM 0 HH21 ARG A 19 -18.437 -12.609 -2.687 1.00 34.55 H new ATOM 0 HH22 ARG A 19 -18.257 -13.948 -1.549 1.00 34.55 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -2.624 -9.421 -5.045 1.00 53.31 ZN2+