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+ -167:sc= 0 (180deg=-0.188) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -119:sc= 0.312 (180deg=-1.03) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 0.244 (180deg=-1.55!) USER MOD Single : A 12 GLN : amide:sc= -0.716 K(o=-0.72,f=-0.068) 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 -55:sc= 0.937 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.693 -2.071 -1.184 1.00 23.20 N1+ ATOM 2 CA LYS A 1 4.264 -1.900 -0.955 1.00 14.22 C ATOM 3 C LYS A 1 3.460 -2.358 -2.167 1.00 55.45 C ATOM 4 O LYS A 1 3.550 -1.767 -3.243 1.00 75.20 O ATOM 5 CB LYS A 1 3.948 -0.435 -0.644 1.00 0.02 C ATOM 6 CG LYS A 1 4.803 0.149 0.468 1.00 72.51 C ATOM 7 CD LYS A 1 4.120 1.332 1.133 1.00 5.11 C ATOM 8 CE LYS A 1 3.052 0.879 2.116 1.00 0.23 C ATOM 9 NZ LYS A 1 2.427 2.030 2.825 1.00 21.15 N1+ ATOM 0 H1 LYS A 1 6.204 -1.965 -0.284 1.00 23.20 H new ATOM 0 H2 LYS A 1 5.871 -3.018 -1.574 1.00 23.20 H new ATOM 0 H3 LYS A 1 6.025 -1.351 -1.857 1.00 23.20 H new ATOM 0 HA LYS A 1 3.982 -2.515 -0.101 1.00 14.22 H new ATOM 0 HB2 LYS A 1 4.088 0.158 -1.548 1.00 0.02 H new ATOM 0 HB3 LYS A 1 2.897 -0.350 -0.366 1.00 0.02 H new ATOM 0 HG2 LYS A 1 5.008 -0.620 1.213 1.00 72.51 H new ATOM 0 HG3 LYS A 1 5.764 0.464 0.062 1.00 72.51 H new ATOM 0 HD2 LYS A 1 4.863 1.936 1.654 1.00 5.11 H new ATOM 0 HD3 LYS A 1 3.669 1.968 0.371 1.00 5.11 H new ATOM 0 HE2 LYS A 1 2.283 0.319 1.584 1.00 0.23 H new ATOM 0 HE3 LYS A 1 3.494 0.200 2.845 1.00 0.23 H new ATOM 0 HZ1 LYS A 1 1.704 1.680 3.486 1.00 21.15 H new ATOM 0 HZ2 LYS A 1 3.157 2.550 3.353 1.00 21.15 H new ATOM 0 HZ3 LYS A 1 1.983 2.665 2.132 1.00 21.15 H new ATOM 23 N GLY A 2 2.672 -3.413 -1.986 1.00 31.44 N ATOM 24 CA GLY A 2 1.862 -3.931 -3.073 1.00 64.12 C ATOM 25 C GLY A 2 0.454 -4.279 -2.633 1.00 41.31 C ATOM 26 O GLY A 2 -0.319 -3.372 -2.329 1.00 54.22 O ATOM 0 H GLY A 2 2.580 -3.919 -1.105 1.00 31.44 H new ATOM 0 HA2 GLY A 2 1.817 -3.192 -3.873 1.00 64.12 H new ATOM 0 HA3 GLY A 2 2.340 -4.819 -3.487 1.00 64.12 H new ATOM 30 N CYS A 3 0.147 -5.567 -2.608 1.00 32.24 N ATOM 31 CA CYS A 3 -1.176 -6.013 -2.203 1.00 64.43 C ATOM 32 C CYS A 3 -1.232 -6.025 -0.674 1.00 51.24 C ATOM 33 O CYS A 3 -0.372 -5.475 0.014 1.00 33.22 O ATOM 34 CB CYS A 3 -1.517 -7.381 -2.797 1.00 73.33 C ATOM 35 SG CYS A 3 -3.221 -7.530 -3.452 1.00 75.04 S ATOM 0 H CYS A 3 0.791 -6.316 -2.861 1.00 32.24 H new ATOM 0 HA CYS A 3 -1.929 -5.325 -2.588 1.00 64.43 H new ATOM 0 HB2 CYS A 3 -0.813 -7.598 -3.601 1.00 73.33 H new ATOM 0 HB3 CYS A 3 -1.370 -8.142 -2.030 1.00 73.33 H new ATOM 40 N TRP A 4 -2.272 -6.668 -0.156 1.00 23.30 N ATOM 41 CA TRP A 4 -2.467 -6.768 1.286 1.00 20.00 C ATOM 42 C TRP A 4 -2.324 -8.211 1.756 1.00 31.41 C ATOM 43 O TRP A 4 -2.059 -8.469 2.930 1.00 22.34 O ATOM 44 CB TRP A 4 -3.844 -6.226 1.674 1.00 61.44 C ATOM 45 CG TRP A 4 -4.974 -6.921 0.976 1.00 64.42 C ATOM 46 CD1 TRP A 4 -5.383 -6.729 -0.313 1.00 33.23 C ATOM 47 CD2 TRP A 4 -5.839 -7.918 1.530 1.00 72.34 C ATOM 48 NE1 TRP A 4 -6.452 -7.547 -0.593 1.00 44.53 N ATOM 49 CE2 TRP A 4 -6.750 -8.287 0.520 1.00 10.41 C ATOM 50 CE3 TRP A 4 -5.932 -8.537 2.779 1.00 34.20 C ATOM 51 CZ2 TRP A 4 -7.740 -9.244 0.724 1.00 20.13 C ATOM 52 CZ3 TRP A 4 -6.916 -9.487 2.980 1.00 24.12 C ATOM 53 CH2 TRP A 4 -7.808 -9.834 1.957 1.00 12.22 C ATOM 0 H TRP A 4 -2.993 -7.128 -0.712 1.00 23.30 H new ATOM 0 HA TRP A 4 -1.698 -6.169 1.774 1.00 20.00 H new ATOM 0 HB2 TRP A 4 -3.976 -6.326 2.751 1.00 61.44 H new ATOM 0 HB3 TRP A 4 -3.885 -5.161 1.445 1.00 61.44 H new ATOM 0 HD1 TRP A 4 -4.933 -6.037 -1.009 1.00 33.23 H new ATOM 0 HE1 TRP A 4 -6.944 -7.595 -1.485 1.00 44.53 H new ATOM 0 HE3 TRP A 4 -5.247 -8.278 3.573 1.00 34.20 H new ATOM 0 HZ2 TRP A 4 -8.430 -9.511 -0.063 1.00 20.13 H new ATOM 0 HZ3 TRP A 4 -6.999 -9.970 3.942 1.00 24.12 H new ATOM 0 HH2 TRP A 4 -8.564 -10.582 2.145 1.00 12.22 H new ATOM 64 N LYS A 5 -2.501 -9.150 0.833 1.00 72.24 N ATOM 65 CA LYS A 5 -2.391 -10.569 1.152 1.00 45.43 C ATOM 66 C LYS A 5 -1.377 -11.254 0.241 1.00 43.30 C ATOM 67 O LYS A 5 -0.706 -12.204 0.645 1.00 33.24 O ATOM 68 CB LYS A 5 -3.754 -11.250 1.018 1.00 31.34 C ATOM 69 CG LYS A 5 -4.155 -11.534 -0.419 1.00 44.40 C ATOM 70 CD LYS A 5 -4.519 -10.257 -1.158 1.00 73.02 C ATOM 71 CE LYS A 5 -5.812 -10.418 -1.944 1.00 44.21 C ATOM 72 NZ LYS A 5 -5.788 -11.631 -2.808 1.00 14.24 N1+ ATOM 0 H LYS A 5 -2.722 -8.954 -0.143 1.00 72.24 H new ATOM 0 HA LYS A 5 -2.047 -10.659 2.182 1.00 45.43 H new ATOM 0 HB2 LYS A 5 -3.738 -12.188 1.574 1.00 31.34 H new ATOM 0 HB3 LYS A 5 -4.513 -10.618 1.480 1.00 31.34 H new ATOM 0 HG2 LYS A 5 -3.335 -12.033 -0.935 1.00 44.40 H new ATOM 0 HG3 LYS A 5 -5.003 -12.218 -0.433 1.00 44.40 H new ATOM 0 HD2 LYS A 5 -4.625 -9.440 -0.444 1.00 73.02 H new ATOM 0 HD3 LYS A 5 -3.711 -9.985 -1.837 1.00 73.02 H new ATOM 0 HE2 LYS A 5 -6.652 -10.481 -1.252 1.00 44.21 H new ATOM 0 HE3 LYS A 5 -5.974 -9.535 -2.562 1.00 44.21 H new ATOM 0 HZ1 LYS A 5 -5.889 -11.350 -3.804 1.00 14.24 H new ATOM 0 HZ2 LYS A 5 -4.885 -12.131 -2.679 1.00 14.24 H new ATOM 0 HZ3 LYS A 5 -6.573 -12.260 -2.545 1.00 14.24 H new ATOM 86 N CYS A 6 -1.268 -10.765 -0.990 1.00 14.53 N ATOM 87 CA CYS A 6 -0.336 -11.328 -1.958 1.00 24.40 C ATOM 88 C CYS A 6 1.106 -11.161 -1.486 1.00 32.11 C ATOM 89 O CYS A 6 1.514 -10.075 -1.076 1.00 60.25 O ATOM 90 CB CYS A 6 -0.518 -10.660 -3.322 1.00 61.11 C ATOM 91 SG CYS A 6 -2.191 -10.838 -4.020 1.00 34.04 S ATOM 0 H CYS A 6 -1.815 -9.979 -1.340 1.00 14.53 H new ATOM 0 HA CYS A 6 -0.548 -12.393 -2.052 1.00 24.40 H new ATOM 0 HB2 CYS A 6 -0.286 -9.599 -3.229 1.00 61.11 H new ATOM 0 HB3 CYS A 6 0.203 -11.084 -4.021 1.00 61.11 H new ATOM 96 N GLY A 7 1.872 -12.246 -1.547 1.00 5.24 N ATOM 97 CA GLY A 7 3.260 -12.199 -1.123 1.00 14.53 C ATOM 98 C GLY A 7 4.131 -11.407 -2.077 1.00 51.34 C ATOM 99 O GLY A 7 4.887 -10.530 -1.658 1.00 61.03 O ATOM 0 H GLY A 7 1.557 -13.156 -1.882 1.00 5.24 H new ATOM 0 HA2 GLY A 7 3.318 -11.755 -0.129 1.00 14.53 H new ATOM 0 HA3 GLY A 7 3.646 -13.215 -1.041 1.00 14.53 H new ATOM 103 N LYS A 8 4.027 -11.716 -3.365 1.00 63.14 N ATOM 104 CA LYS A 8 4.812 -11.028 -4.384 1.00 0.14 C ATOM 105 C LYS A 8 4.682 -9.515 -4.241 1.00 13.14 C ATOM 106 O LYS A 8 5.655 -8.781 -4.408 1.00 70.02 O ATOM 107 CB LYS A 8 4.362 -11.459 -5.781 1.00 65.43 C ATOM 108 CG LYS A 8 2.854 -11.526 -5.941 1.00 55.35 C ATOM 109 CD LYS A 8 2.448 -11.528 -7.406 1.00 33.02 C ATOM 110 CE LYS A 8 1.205 -10.684 -7.641 1.00 55.10 C ATOM 111 NZ LYS A 8 1.418 -9.262 -7.253 1.00 33.23 N1+ ATOM 0 H LYS A 8 3.406 -12.439 -3.729 1.00 63.14 H new ATOM 0 HA LYS A 8 5.858 -11.300 -4.246 1.00 0.14 H new ATOM 0 HB2 LYS A 8 4.766 -10.762 -6.515 1.00 65.43 H new ATOM 0 HB3 LYS A 8 4.786 -12.438 -6.004 1.00 65.43 H new ATOM 0 HG2 LYS A 8 2.475 -12.426 -5.456 1.00 55.35 H new ATOM 0 HG3 LYS A 8 2.396 -10.675 -5.437 1.00 55.35 H new ATOM 0 HD2 LYS A 8 3.269 -11.145 -8.013 1.00 33.02 H new ATOM 0 HD3 LYS A 8 2.261 -12.551 -7.731 1.00 33.02 H new ATOM 0 HE2 LYS A 8 0.925 -10.735 -8.693 1.00 55.10 H new ATOM 0 HE3 LYS A 8 0.373 -11.096 -7.069 1.00 55.10 H new ATOM 0 HZ1 LYS A 8 0.813 -8.649 -7.835 1.00 33.23 H new ATOM 0 HZ2 LYS A 8 1.175 -9.136 -6.250 1.00 33.23 H new ATOM 0 HZ3 LYS A 8 2.415 -9.007 -7.403 1.00 33.23 H new ATOM 125 N GLU A 9 3.474 -9.056 -3.929 1.00 35.34 N ATOM 126 CA GLU A 9 3.218 -7.630 -3.763 1.00 31.33 C ATOM 127 C GLU A 9 3.728 -6.842 -4.966 1.00 25.44 C ATOM 128 O GLU A 9 4.864 -6.369 -4.975 1.00 31.01 O ATOM 129 CB GLU A 9 3.881 -7.116 -2.483 1.00 64.14 C ATOM 130 CG GLU A 9 3.182 -7.566 -1.212 1.00 0.03 C ATOM 131 CD GLU A 9 3.469 -6.654 -0.034 1.00 73.25 C ATOM 132 OE1 GLU A 9 4.139 -5.620 -0.234 1.00 12.31 O ATOM 133 OE2 GLU A 9 3.022 -6.976 1.087 1.00 40.13 O ATOM 0 H GLU A 9 2.658 -9.651 -3.786 1.00 35.34 H new ATOM 0 HA GLU A 9 2.140 -7.486 -3.688 1.00 31.33 H new ATOM 0 HB2 GLU A 9 4.916 -7.457 -2.458 1.00 64.14 H new ATOM 0 HB3 GLU A 9 3.904 -6.027 -2.508 1.00 64.14 H new ATOM 0 HG2 GLU A 9 2.107 -7.601 -1.386 1.00 0.03 H new ATOM 0 HG3 GLU A 9 3.498 -8.580 -0.967 1.00 0.03 H new ATOM 140 N GLY A 10 2.880 -6.707 -5.980 1.00 40.15 N ATOM 141 CA GLY A 10 3.263 -5.977 -7.175 1.00 12.11 C ATOM 142 C GLY A 10 2.142 -5.105 -7.706 1.00 1.15 C ATOM 143 O GLY A 10 2.325 -3.905 -7.916 1.00 22.44 O ATOM 0 H GLY A 10 1.935 -7.090 -5.996 1.00 40.15 H new ATOM 0 HA2 GLY A 10 4.130 -5.354 -6.954 1.00 12.11 H new ATOM 0 HA3 GLY A 10 3.566 -6.684 -7.947 1.00 12.11 H new ATOM 147 N HIS A 11 0.978 -5.708 -7.925 1.00 21.23 N ATOM 148 CA HIS A 11 -0.177 -4.979 -8.436 1.00 1.54 C ATOM 149 C HIS A 11 -0.939 -4.304 -7.299 1.00 55.13 C ATOM 150 O HIS A 11 -0.504 -4.327 -6.149 1.00 3.44 O ATOM 151 CB HIS A 11 -1.106 -5.923 -9.199 1.00 52.52 C ATOM 152 CG HIS A 11 -1.536 -7.115 -8.401 1.00 64.24 C ATOM 153 ND1 HIS A 11 -1.085 -8.393 -8.657 1.00 34.21 N ATOM 154 CD2 HIS A 11 -2.378 -7.218 -7.347 1.00 72.41 C ATOM 155 CE1 HIS A 11 -1.634 -9.231 -7.795 1.00 61.34 C ATOM 156 NE2 HIS A 11 -2.422 -8.543 -6.989 1.00 73.43 N ATOM 0 H HIS A 11 0.810 -6.700 -7.757 1.00 21.23 H new ATOM 0 HA HIS A 11 0.183 -4.208 -9.117 1.00 1.54 H new ATOM 0 HB2 HIS A 11 -1.990 -5.371 -9.517 1.00 52.52 H new ATOM 0 HB3 HIS A 11 -0.601 -6.264 -10.103 1.00 52.52 H new ATOM 0 HD1 HIS A 11 -0.431 -8.651 -9.396 1.00 34.21 H new ATOM 0 HD2 HIS A 11 -2.915 -6.409 -6.875 1.00 72.41 H new ATOM 0 HE1 HIS A 11 -1.467 -10.297 -7.756 1.00 61.34 H new ATOM 164 N GLN A 12 -2.078 -3.705 -7.631 1.00 54.53 N ATOM 165 CA GLN A 12 -2.900 -3.022 -6.638 1.00 62.52 C ATOM 166 C GLN A 12 -4.003 -3.940 -6.121 1.00 25.22 C ATOM 167 O GLN A 12 -4.528 -4.772 -6.859 1.00 60.54 O ATOM 168 CB GLN A 12 -3.513 -1.755 -7.236 1.00 73.33 C ATOM 169 CG GLN A 12 -4.583 -1.125 -6.359 1.00 41.22 C ATOM 170 CD GLN A 12 -4.641 0.383 -6.502 1.00 42.34 C ATOM 171 OE1 GLN A 12 -3.650 1.078 -6.277 1.00 44.30 O ATOM 172 NE2 GLN A 12 -5.805 0.898 -6.879 1.00 53.23 N ATOM 0 H GLN A 12 -2.453 -3.679 -8.579 1.00 54.53 H new ATOM 0 HA GLN A 12 -2.259 -2.746 -5.800 1.00 62.52 H new ATOM 0 HB2 GLN A 12 -2.722 -1.026 -7.410 1.00 73.33 H new ATOM 0 HB3 GLN A 12 -3.946 -1.994 -8.208 1.00 73.33 H new ATOM 0 HG2 GLN A 12 -5.554 -1.548 -6.616 1.00 41.22 H new ATOM 0 HG3 GLN A 12 -4.390 -1.380 -5.317 1.00 41.22 H new ATOM 0 HE21 GLN A 12 -6.601 0.285 -7.055 1.00 53.23 H new ATOM 0 HE22 GLN A 12 -5.903 1.907 -6.993 1.00 53.23 H new ATOM 181 N MET A 13 -4.348 -3.782 -4.847 1.00 63.51 N ATOM 182 CA MET A 13 -5.389 -4.597 -4.231 1.00 40.05 C ATOM 183 C MET A 13 -6.716 -4.427 -4.964 1.00 71.51 C ATOM 184 O MET A 13 -7.449 -5.394 -5.174 1.00 72.11 O ATOM 185 CB MET A 13 -5.555 -4.222 -2.758 1.00 11.24 C ATOM 186 CG MET A 13 -5.870 -2.751 -2.537 1.00 24.14 C ATOM 187 SD MET A 13 -7.623 -2.452 -2.244 1.00 75.20 S ATOM 188 CE MET A 13 -7.712 -2.667 -0.468 1.00 42.30 C ATOM 0 H MET A 13 -3.922 -3.098 -4.222 1.00 63.51 H new ATOM 0 HA MET A 13 -5.087 -5.642 -4.300 1.00 40.05 H new ATOM 0 HB2 MET A 13 -6.354 -4.825 -2.326 1.00 11.24 H new ATOM 0 HB3 MET A 13 -4.640 -4.474 -2.222 1.00 11.24 H new ATOM 0 HG2 MET A 13 -5.296 -2.384 -1.686 1.00 24.14 H new ATOM 0 HG3 MET A 13 -5.549 -2.180 -3.408 1.00 24.14 H new ATOM 0 HE1 MET A 13 -8.738 -2.513 -0.134 1.00 42.30 H new ATOM 0 HE2 MET A 13 -7.393 -3.676 -0.207 1.00 42.30 H new ATOM 0 HE3 MET A 13 -7.059 -1.943 0.019 1.00 42.30 H new ATOM 198 N LYS A 14 -7.020 -3.193 -5.351 1.00 22.11 N ATOM 199 CA LYS A 14 -8.258 -2.896 -6.061 1.00 72.20 C ATOM 200 C LYS A 14 -8.343 -3.689 -7.361 1.00 51.04 C ATOM 201 O LYS A 14 -9.423 -4.119 -7.768 1.00 3.01 O ATOM 202 CB LYS A 14 -8.354 -1.398 -6.358 1.00 5.14 C ATOM 203 CG LYS A 14 -9.778 -0.903 -6.536 1.00 53.41 C ATOM 204 CD LYS A 14 -10.260 -1.092 -7.965 1.00 23.43 C ATOM 205 CE LYS A 14 -10.135 0.192 -8.770 1.00 70.21 C ATOM 206 NZ LYS A 14 -10.708 0.047 -10.137 1.00 45.02 N1+ ATOM 0 H LYS A 14 -6.425 -2.381 -5.185 1.00 22.11 H new ATOM 0 HA LYS A 14 -9.092 -3.187 -5.423 1.00 72.20 H new ATOM 0 HB2 LYS A 14 -7.885 -0.844 -5.545 1.00 5.14 H new ATOM 0 HB3 LYS A 14 -7.786 -1.178 -7.262 1.00 5.14 H new ATOM 0 HG2 LYS A 14 -10.438 -1.439 -5.854 1.00 53.41 H new ATOM 0 HG3 LYS A 14 -9.833 0.152 -6.269 1.00 53.41 H new ATOM 0 HD2 LYS A 14 -9.680 -1.881 -8.444 1.00 23.43 H new ATOM 0 HD3 LYS A 14 -11.300 -1.419 -7.959 1.00 23.43 H new ATOM 0 HE2 LYS A 14 -10.645 1.000 -8.246 1.00 70.21 H new ATOM 0 HE3 LYS A 14 -9.085 0.473 -8.844 1.00 70.21 H new ATOM 0 HZ1 LYS A 14 -10.604 0.943 -10.654 1.00 45.02 H new ATOM 0 HZ2 LYS A 14 -10.205 -0.707 -10.646 1.00 45.02 H new ATOM 0 HZ3 LYS A 14 -11.717 -0.196 -10.067 1.00 45.02 H new ATOM 220 N ASP A 15 -7.199 -3.880 -8.008 1.00 43.34 N ATOM 221 CA ASP A 15 -7.144 -4.623 -9.262 1.00 24.33 C ATOM 222 C ASP A 15 -6.654 -6.049 -9.027 1.00 0.24 C ATOM 223 O ASP A 15 -6.392 -6.791 -9.974 1.00 10.22 O ATOM 224 CB ASP A 15 -6.227 -3.914 -10.260 1.00 75.33 C ATOM 225 CG ASP A 15 -6.552 -4.270 -11.698 1.00 32.33 C ATOM 226 OD1 ASP A 15 -7.711 -4.650 -11.968 1.00 51.31 O ATOM 227 OD2 ASP A 15 -5.648 -4.169 -12.552 1.00 43.35 O ATOM 0 H ASP A 15 -6.297 -3.531 -7.685 1.00 43.34 H new ATOM 0 HA ASP A 15 -8.152 -4.667 -9.674 1.00 24.33 H new ATOM 0 HB2 ASP A 15 -6.314 -2.836 -10.127 1.00 75.33 H new ATOM 0 HB3 ASP A 15 -5.191 -4.178 -10.048 1.00 75.33 H new ATOM 232 N CYS A 16 -6.532 -6.425 -7.758 1.00 65.32 N ATOM 233 CA CYS A 16 -6.072 -7.761 -7.397 1.00 41.14 C ATOM 234 C CYS A 16 -7.061 -8.823 -7.870 1.00 2.30 C ATOM 235 O CYS A 16 -8.275 -8.620 -7.828 1.00 42.10 O ATOM 236 CB CYS A 16 -5.880 -7.865 -5.883 1.00 62.21 C ATOM 237 SG CYS A 16 -5.425 -9.532 -5.304 1.00 41.53 S ATOM 0 H CYS A 16 -6.745 -5.823 -6.963 1.00 65.32 H new ATOM 0 HA CYS A 16 -5.116 -7.935 -7.890 1.00 41.14 H new ATOM 0 HB2 CYS A 16 -5.106 -7.162 -5.577 1.00 62.21 H new ATOM 0 HB3 CYS A 16 -6.802 -7.559 -5.389 1.00 62.21 H new ATOM 242 N THR A 17 -6.533 -9.957 -8.320 1.00 42.20 N ATOM 243 CA THR A 17 -7.367 -11.050 -8.801 1.00 75.34 C ATOM 244 C THR A 17 -7.873 -11.906 -7.646 1.00 13.15 C ATOM 245 O THR A 17 -7.646 -13.115 -7.611 1.00 2.40 O ATOM 246 CB THR A 17 -6.602 -11.947 -9.792 1.00 61.24 C ATOM 247 OG1 THR A 17 -7.415 -13.063 -10.173 1.00 13.51 O ATOM 248 CG2 THR A 17 -5.303 -12.447 -9.178 1.00 1.40 C ATOM 0 H THR A 17 -5.531 -10.142 -8.361 1.00 42.20 H new ATOM 0 HA THR A 17 -8.216 -10.597 -9.313 1.00 75.34 H new ATOM 0 HB THR A 17 -6.364 -11.353 -10.675 1.00 61.24 H new ATOM 0 HG1 THR A 17 -7.712 -13.540 -9.370 1.00 13.51 H new ATOM 0 HG21 THR A 17 -4.780 -13.078 -9.897 1.00 1.40 H new ATOM 0 HG22 THR A 17 -4.673 -11.597 -8.917 1.00 1.40 H new ATOM 0 HG23 THR A 17 -5.524 -13.025 -8.280 1.00 1.40 H new ATOM 256 N GLU A 18 -8.561 -11.271 -6.702 1.00 4.45 N ATOM 257 CA GLU A 18 -9.098 -11.976 -5.544 1.00 13.52 C ATOM 258 C GLU A 18 -10.548 -12.389 -5.783 1.00 44.23 C ATOM 259 O GLU A 18 -11.216 -11.861 -6.672 1.00 42.05 O ATOM 260 CB GLU A 18 -9.007 -11.096 -4.295 1.00 51.44 C ATOM 261 CG GLU A 18 -10.047 -9.989 -4.253 1.00 53.24 C ATOM 262 CD GLU A 18 -11.361 -10.446 -3.650 1.00 12.32 C ATOM 263 OE1 GLU A 18 -11.327 -11.202 -2.657 1.00 35.20 O ATOM 264 OE2 GLU A 18 -12.424 -10.046 -4.171 1.00 5.00 O ATOM 0 H GLU A 18 -8.759 -10.271 -6.716 1.00 4.45 H new ATOM 0 HA GLU A 18 -8.502 -12.875 -5.390 1.00 13.52 H new ATOM 0 HB2 GLU A 18 -9.120 -11.723 -3.410 1.00 51.44 H new ATOM 0 HB3 GLU A 18 -8.013 -10.651 -4.246 1.00 51.44 H new ATOM 0 HG2 GLU A 18 -9.658 -9.152 -3.674 1.00 53.24 H new ATOM 0 HG3 GLU A 18 -10.223 -9.623 -5.264 1.00 53.24 H new ATOM 271 N ARG A 19 -11.026 -13.337 -4.984 1.00 53.50 N ATOM 272 CA ARG A 19 -12.395 -13.822 -5.110 1.00 31.54 C ATOM 273 C ARG A 19 -13.395 -12.684 -4.930 1.00 42.35 C ATOM 274 O ARG A 19 -14.456 -12.673 -5.554 1.00 35.13 O ATOM 275 CB ARG A 19 -12.666 -14.920 -4.079 1.00 2.02 C ATOM 276 CG ARG A 19 -12.426 -14.480 -2.644 1.00 31.22 C ATOM 277 CD ARG A 19 -11.873 -15.617 -1.798 1.00 11.41 C ATOM 278 NE ARG A 19 -11.138 -15.126 -0.635 1.00 53.11 N ATOM 279 CZ ARG A 19 -10.785 -15.895 0.389 1.00 44.22 C ATOM 280 NH1 ARG A 19 -11.096 -17.183 0.393 1.00 34.42 N ATOM 281 NH2 ARG A 19 -10.117 -15.375 1.411 1.00 41.21 N ATOM 0 H ARG A 19 -10.486 -13.784 -4.243 1.00 53.50 H new ATOM 0 HA ARG A 19 -12.517 -14.234 -6.112 1.00 31.54 H new ATOM 0 HB2 ARG A 19 -13.698 -15.255 -4.180 1.00 2.02 H new ATOM 0 HB3 ARG A 19 -12.030 -15.778 -4.298 1.00 2.02 H new ATOM 0 HG2 ARG A 19 -11.728 -13.643 -2.631 1.00 31.22 H new ATOM 0 HG3 ARG A 19 -13.360 -14.123 -2.210 1.00 31.22 H new ATOM 0 HD2 ARG A 19 -12.693 -16.254 -1.466 1.00 11.41 H new ATOM 0 HD3 ARG A 19 -11.215 -16.236 -2.408 1.00 11.41 H new ATOM 0 HE ARG A 19 -10.882 -14.139 -0.608 1.00 53.11 H new ATOM 0 HH11 ARG A 19 -11.608 -17.587 -0.392 1.00 34.42 H new ATOM 0 HH12 ARG A 19 -10.824 -17.771 1.181 1.00 34.42 H new ATOM 0 HH21 ARG A 19 -9.874 -14.384 1.411 1.00 41.21 H new ATOM 0 HH22 ARG A 19 -9.846 -15.966 2.197 1.00 41.21 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -3.107 -9.101 -5.128 1.00 0.23 ZN2+