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+ -114:sc= -0.133 (180deg=-1.76!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -121:sc= 0.124 (180deg=-1.84) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= -1.87 (180deg=-4.86!) USER MOD Single : A 12 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.36) 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 57:sc= 0.792 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.759 -2.034 -1.250 1.00 22.41 N1+ ATOM 2 CA LYS A 1 4.453 -2.550 -0.857 1.00 61.35 C ATOM 3 C LYS A 1 3.503 -2.591 -2.050 1.00 43.04 C ATOM 4 O LYS A 1 3.636 -1.807 -2.989 1.00 64.11 O ATOM 5 CB LYS A 1 3.854 -1.687 0.256 1.00 64.35 C ATOM 6 CG LYS A 1 4.231 -2.149 1.653 1.00 70.24 C ATOM 7 CD LYS A 1 5.648 -1.735 2.014 1.00 74.22 C ATOM 8 CE LYS A 1 6.648 -2.835 1.694 1.00 5.01 C ATOM 9 NZ LYS A 1 6.936 -3.685 2.882 1.00 24.41 N1+ ATOM 0 H1 LYS A 1 6.472 -2.786 -1.157 1.00 22.41 H new ATOM 0 H2 LYS A 1 5.722 -1.712 -2.238 1.00 22.41 H new ATOM 0 H3 LYS A 1 6.016 -1.235 -0.635 1.00 22.41 H new ATOM 0 HA LYS A 1 4.588 -3.566 -0.487 1.00 61.35 H new ATOM 0 HB2 LYS A 1 4.183 -0.656 0.122 1.00 64.35 H new ATOM 0 HB3 LYS A 1 2.768 -1.690 0.162 1.00 64.35 H new ATOM 0 HG2 LYS A 1 3.533 -1.729 2.377 1.00 70.24 H new ATOM 0 HG3 LYS A 1 4.141 -3.233 1.715 1.00 70.24 H new ATOM 0 HD2 LYS A 1 5.914 -0.830 1.468 1.00 74.22 H new ATOM 0 HD3 LYS A 1 5.698 -1.493 3.076 1.00 74.22 H new ATOM 0 HE2 LYS A 1 6.258 -3.457 0.888 1.00 5.01 H new ATOM 0 HE3 LYS A 1 7.575 -2.389 1.333 1.00 5.01 H new ATOM 0 HZ1 LYS A 1 7.622 -4.423 2.623 1.00 24.41 H new ATOM 0 HZ2 LYS A 1 7.332 -3.096 3.642 1.00 24.41 H new ATOM 0 HZ3 LYS A 1 6.056 -4.131 3.212 1.00 24.41 H new ATOM 23 N GLY A 2 2.543 -3.510 -2.006 1.00 1.32 N ATOM 24 CA GLY A 2 1.584 -3.634 -3.088 1.00 45.12 C ATOM 25 C GLY A 2 0.194 -3.982 -2.594 1.00 42.54 C ATOM 26 O GLY A 2 -0.553 -3.078 -2.224 1.00 53.41 O ATOM 0 H GLY A 2 2.412 -4.171 -1.240 1.00 1.32 H new ATOM 0 HA2 GLY A 2 1.545 -2.697 -3.644 1.00 45.12 H new ATOM 0 HA3 GLY A 2 1.922 -4.403 -3.783 1.00 45.12 H new ATOM 30 N CYS A 3 -0.127 -5.267 -2.598 1.00 10.03 N ATOM 31 CA CYS A 3 -1.434 -5.713 -2.147 1.00 14.22 C ATOM 32 C CYS A 3 -1.468 -5.634 -0.619 1.00 54.32 C ATOM 33 O CYS A 3 -0.613 -5.023 0.021 1.00 22.15 O ATOM 34 CB CYS A 3 -1.758 -7.120 -2.653 1.00 23.13 C ATOM 35 SG CYS A 3 -3.470 -7.342 -3.264 1.00 51.44 S ATOM 0 H CYS A 3 0.496 -6.014 -2.906 1.00 10.03 H new ATOM 0 HA CYS A 3 -2.205 -5.063 -2.561 1.00 14.22 H new ATOM 0 HB2 CYS A 3 -1.065 -7.370 -3.457 1.00 23.13 H new ATOM 0 HB3 CYS A 3 -1.580 -7.831 -1.846 1.00 23.13 H new ATOM 40 N TRP A 4 -2.484 -6.270 -0.047 1.00 10.32 N ATOM 41 CA TRP A 4 -2.656 -6.287 1.402 1.00 62.35 C ATOM 42 C TRP A 4 -2.569 -7.710 1.943 1.00 71.03 C ATOM 43 O TRP A 4 -2.324 -7.919 3.131 1.00 63.41 O ATOM 44 CB TRP A 4 -3.999 -5.664 1.784 1.00 52.11 C ATOM 45 CG TRP A 4 -5.171 -6.331 1.130 1.00 53.01 C ATOM 46 CD1 TRP A 4 -5.572 -6.195 -0.169 1.00 20.34 C ATOM 47 CD2 TRP A 4 -6.095 -7.236 1.744 1.00 23.34 C ATOM 48 NE1 TRP A 4 -6.689 -6.962 -0.398 1.00 50.24 N ATOM 49 CE2 TRP A 4 -7.029 -7.611 0.759 1.00 51.20 C ATOM 50 CE3 TRP A 4 -6.222 -7.769 3.030 1.00 11.41 C ATOM 51 CZ2 TRP A 4 -8.075 -8.491 1.022 1.00 71.22 C ATOM 52 CZ3 TRP A 4 -7.261 -8.642 3.289 1.00 20.15 C ATOM 53 CH2 TRP A 4 -8.176 -8.997 2.289 1.00 20.13 C ATOM 0 H TRP A 4 -3.201 -6.780 -0.563 1.00 10.32 H new ATOM 0 HA TRP A 4 -1.852 -5.700 1.846 1.00 62.35 H new ATOM 0 HB2 TRP A 4 -4.119 -5.713 2.866 1.00 52.11 H new ATOM 0 HB3 TRP A 4 -3.992 -4.609 1.512 1.00 52.11 H new ATOM 0 HD1 TRP A 4 -5.083 -5.576 -0.907 1.00 20.34 H new ATOM 0 HE1 TRP A 4 -7.185 -7.036 -1.286 1.00 50.24 H new ATOM 0 HE3 TRP A 4 -5.521 -7.503 3.807 1.00 11.41 H new ATOM 0 HZ2 TRP A 4 -8.782 -8.765 0.253 1.00 71.22 H new ATOM 0 HZ3 TRP A 4 -7.370 -9.058 4.280 1.00 20.15 H new ATOM 0 HH2 TRP A 4 -8.976 -9.683 2.523 1.00 20.13 H new ATOM 64 N LYS A 5 -2.772 -8.686 1.064 1.00 22.02 N ATOM 65 CA LYS A 5 -2.715 -10.090 1.453 1.00 31.11 C ATOM 66 C LYS A 5 -1.720 -10.855 0.586 1.00 75.22 C ATOM 67 O LYS A 5 -1.077 -11.799 1.046 1.00 13.11 O ATOM 68 CB LYS A 5 -4.102 -10.728 1.341 1.00 24.02 C ATOM 69 CG LYS A 5 -4.500 -11.072 -0.084 1.00 23.13 C ATOM 70 CD LYS A 5 -4.787 -9.823 -0.900 1.00 11.15 C ATOM 71 CE LYS A 5 -6.119 -9.926 -1.627 1.00 62.40 C ATOM 72 NZ LYS A 5 -6.253 -11.217 -2.358 1.00 3.02 N1+ ATOM 0 H LYS A 5 -2.978 -8.530 0.077 1.00 22.02 H new ATOM 0 HA LYS A 5 -2.381 -10.141 2.489 1.00 31.11 H new ATOM 0 HB2 LYS A 5 -4.125 -11.635 1.945 1.00 24.02 H new ATOM 0 HB3 LYS A 5 -4.841 -10.046 1.761 1.00 24.02 H new ATOM 0 HG2 LYS A 5 -3.701 -11.642 -0.558 1.00 23.13 H new ATOM 0 HG3 LYS A 5 -5.383 -11.711 -0.072 1.00 23.13 H new ATOM 0 HD2 LYS A 5 -4.796 -8.953 -0.244 1.00 11.15 H new ATOM 0 HD3 LYS A 5 -3.987 -9.668 -1.624 1.00 11.15 H new ATOM 0 HE2 LYS A 5 -6.933 -9.829 -0.909 1.00 62.40 H new ATOM 0 HE3 LYS A 5 -6.214 -9.099 -2.330 1.00 62.40 H new ATOM 0 HZ1 LYS A 5 -6.397 -11.029 -3.371 1.00 3.02 H new ATOM 0 HZ2 LYS A 5 -5.388 -11.780 -2.230 1.00 3.02 H new ATOM 0 HZ3 LYS A 5 -7.068 -11.745 -1.984 1.00 3.02 H new ATOM 86 N CYS A 6 -1.598 -10.442 -0.671 1.00 41.41 N ATOM 87 CA CYS A 6 -0.681 -11.087 -1.603 1.00 1.31 C ATOM 88 C CYS A 6 0.757 -10.996 -1.101 1.00 64.23 C ATOM 89 O CYS A 6 1.372 -12.006 -0.760 1.00 52.01 O ATOM 90 CB CYS A 6 -0.791 -10.444 -2.987 1.00 34.10 C ATOM 91 SG CYS A 6 -2.423 -10.646 -3.773 1.00 25.15 S ATOM 0 H CYS A 6 -2.123 -9.663 -1.068 1.00 41.41 H new ATOM 0 HA CYS A 6 -0.957 -12.139 -1.676 1.00 1.31 H new ATOM 0 HB2 CYS A 6 -0.571 -9.380 -2.900 1.00 34.10 H new ATOM 0 HB3 CYS A 6 -0.030 -10.875 -3.638 1.00 34.10 H new ATOM 96 N GLY A 7 1.288 -9.778 -1.059 1.00 42.23 N ATOM 97 CA GLY A 7 2.650 -9.577 -0.598 1.00 74.22 C ATOM 98 C GLY A 7 3.645 -9.512 -1.740 1.00 13.12 C ATOM 99 O GLY A 7 4.642 -8.794 -1.664 1.00 51.22 O ATOM 0 H GLY A 7 0.800 -8.926 -1.336 1.00 42.23 H new ATOM 0 HA2 GLY A 7 2.703 -8.653 -0.021 1.00 74.22 H new ATOM 0 HA3 GLY A 7 2.926 -10.389 0.075 1.00 74.22 H new ATOM 103 N LYS A 8 3.375 -10.265 -2.801 1.00 45.30 N ATOM 104 CA LYS A 8 4.254 -10.291 -3.964 1.00 43.31 C ATOM 105 C LYS A 8 4.545 -8.877 -4.458 1.00 73.13 C ATOM 106 O LYS A 8 5.602 -8.615 -5.030 1.00 61.55 O ATOM 107 CB LYS A 8 3.623 -11.116 -5.088 1.00 11.41 C ATOM 108 CG LYS A 8 2.146 -10.830 -5.296 1.00 34.24 C ATOM 109 CD LYS A 8 1.739 -11.024 -6.747 1.00 31.22 C ATOM 110 CE LYS A 8 2.002 -9.773 -7.571 1.00 71.43 C ATOM 111 NZ LYS A 8 1.227 -8.605 -7.070 1.00 34.14 N1+ ATOM 0 H LYS A 8 2.554 -10.865 -2.879 1.00 45.30 H new ATOM 0 HA LYS A 8 5.195 -10.754 -3.667 1.00 43.31 H new ATOM 0 HB2 LYS A 8 4.157 -10.918 -6.017 1.00 11.41 H new ATOM 0 HB3 LYS A 8 3.752 -12.175 -4.866 1.00 11.41 H new ATOM 0 HG2 LYS A 8 1.554 -11.488 -4.660 1.00 34.24 H new ATOM 0 HG3 LYS A 8 1.926 -9.808 -4.989 1.00 34.24 H new ATOM 0 HD2 LYS A 8 2.290 -11.863 -7.172 1.00 31.22 H new ATOM 0 HD3 LYS A 8 0.680 -11.279 -6.798 1.00 31.22 H new ATOM 0 HE2 LYS A 8 3.066 -9.540 -7.547 1.00 71.43 H new ATOM 0 HE3 LYS A 8 1.741 -9.962 -8.612 1.00 71.43 H new ATOM 0 HZ1 LYS A 8 1.011 -7.966 -7.862 1.00 34.14 H new ATOM 0 HZ2 LYS A 8 0.340 -8.936 -6.640 1.00 34.14 H new ATOM 0 HZ3 LYS A 8 1.788 -8.096 -6.357 1.00 34.14 H new ATOM 125 N GLU A 9 3.600 -7.970 -4.232 1.00 35.00 N ATOM 126 CA GLU A 9 3.756 -6.583 -4.654 1.00 71.14 C ATOM 127 C GLU A 9 3.939 -6.492 -6.167 1.00 21.34 C ATOM 128 O GLU A 9 5.033 -6.712 -6.685 1.00 1.33 O ATOM 129 CB GLU A 9 4.951 -5.943 -3.946 1.00 1.55 C ATOM 130 CG GLU A 9 4.804 -5.886 -2.434 1.00 70.53 C ATOM 131 CD GLU A 9 6.064 -6.317 -1.709 1.00 43.50 C ATOM 132 OE1 GLU A 9 7.164 -6.138 -2.273 1.00 21.42 O ATOM 133 OE2 GLU A 9 5.950 -6.831 -0.577 1.00 21.32 O ATOM 0 H GLU A 9 2.719 -8.171 -3.759 1.00 35.00 H new ATOM 0 HA GLU A 9 2.849 -6.043 -4.382 1.00 71.14 H new ATOM 0 HB2 GLU A 9 5.852 -6.503 -4.194 1.00 1.55 H new ATOM 0 HB3 GLU A 9 5.090 -4.931 -4.328 1.00 1.55 H new ATOM 0 HG2 GLU A 9 4.547 -4.870 -2.136 1.00 70.53 H new ATOM 0 HG3 GLU A 9 3.976 -6.526 -2.129 1.00 70.53 H new ATOM 140 N GLY A 10 2.858 -6.168 -6.869 1.00 40.55 N ATOM 141 CA GLY A 10 2.919 -6.054 -8.315 1.00 25.01 C ATOM 142 C GLY A 10 1.719 -5.331 -8.891 1.00 54.42 C ATOM 143 O GLY A 10 1.847 -4.560 -9.844 1.00 33.44 O ATOM 0 H GLY A 10 1.941 -5.982 -6.463 1.00 40.55 H new ATOM 0 HA2 GLY A 10 3.828 -5.523 -8.596 1.00 25.01 H new ATOM 0 HA3 GLY A 10 2.983 -7.050 -8.752 1.00 25.01 H new ATOM 147 N HIS A 11 0.547 -5.579 -8.314 1.00 70.04 N ATOM 148 CA HIS A 11 -0.683 -4.946 -8.778 1.00 3.04 C ATOM 149 C HIS A 11 -1.365 -4.189 -7.642 1.00 51.13 C ATOM 150 O HIS A 11 -0.822 -4.080 -6.543 1.00 53.22 O ATOM 151 CB HIS A 11 -1.636 -5.994 -9.352 1.00 62.43 C ATOM 152 CG HIS A 11 -1.947 -7.107 -8.399 1.00 72.14 C ATOM 153 ND1 HIS A 11 -1.448 -8.384 -8.545 1.00 32.31 N ATOM 154 CD2 HIS A 11 -2.711 -7.128 -7.282 1.00 23.20 C ATOM 155 CE1 HIS A 11 -1.893 -9.143 -7.559 1.00 63.22 C ATOM 156 NE2 HIS A 11 -2.661 -8.405 -6.779 1.00 3.25 N ATOM 0 H HIS A 11 0.423 -6.213 -7.525 1.00 70.04 H new ATOM 0 HA HIS A 11 -0.423 -4.234 -9.562 1.00 3.04 H new ATOM 0 HB2 HIS A 11 -2.566 -5.506 -9.644 1.00 62.43 H new ATOM 0 HB3 HIS A 11 -1.198 -6.414 -10.258 1.00 62.43 H new ATOM 0 HD1 HIS A 11 -0.832 -8.694 -9.296 1.00 32.31 H new ATOM 0 HD2 HIS A 11 -3.258 -6.296 -6.864 1.00 23.20 H new ATOM 0 HE1 HIS A 11 -1.667 -10.189 -7.416 1.00 63.22 H new ATOM 164 N GLN A 12 -2.557 -3.668 -7.917 1.00 24.00 N ATOM 165 CA GLN A 12 -3.311 -2.920 -6.918 1.00 74.15 C ATOM 166 C GLN A 12 -4.385 -3.795 -6.279 1.00 65.22 C ATOM 167 O GLN A 12 -5.020 -4.606 -6.952 1.00 41.05 O ATOM 168 CB GLN A 12 -3.954 -1.686 -7.554 1.00 15.05 C ATOM 169 CG GLN A 12 -4.976 -1.004 -6.658 1.00 52.33 C ATOM 170 CD GLN A 12 -5.114 0.477 -6.953 1.00 3.12 C ATOM 171 OE1 GLN A 12 -6.185 0.949 -7.336 1.00 23.14 O ATOM 172 NE2 GLN A 12 -4.027 1.220 -6.775 1.00 72.41 N ATOM 0 H GLN A 12 -3.020 -3.750 -8.822 1.00 24.00 H new ATOM 0 HA GLN A 12 -2.618 -2.600 -6.140 1.00 74.15 H new ATOM 0 HB2 GLN A 12 -3.173 -0.971 -7.810 1.00 15.05 H new ATOM 0 HB3 GLN A 12 -4.437 -1.978 -8.486 1.00 15.05 H new ATOM 0 HG2 GLN A 12 -5.945 -1.488 -6.784 1.00 52.33 H new ATOM 0 HG3 GLN A 12 -4.687 -1.138 -5.616 1.00 52.33 H new ATOM 0 HE21 GLN A 12 -3.160 0.787 -6.456 1.00 72.41 H new ATOM 0 HE22 GLN A 12 -4.059 2.223 -6.957 1.00 72.41 H new ATOM 181 N MET A 13 -4.580 -3.625 -4.976 1.00 34.42 N ATOM 182 CA MET A 13 -5.578 -4.400 -4.246 1.00 43.21 C ATOM 183 C MET A 13 -6.941 -4.306 -4.923 1.00 53.33 C ATOM 184 O MET A 13 -7.655 -5.301 -5.047 1.00 21.44 O ATOM 185 CB MET A 13 -5.678 -3.909 -2.801 1.00 12.14 C ATOM 186 CG MET A 13 -6.005 -2.429 -2.683 1.00 34.23 C ATOM 187 SD MET A 13 -5.806 -1.805 -1.003 1.00 23.32 S ATOM 188 CE MET A 13 -7.516 -1.627 -0.502 1.00 53.45 C ATOM 0 H MET A 13 -4.061 -2.959 -4.404 1.00 34.42 H new ATOM 0 HA MET A 13 -5.263 -5.444 -4.247 1.00 43.21 H new ATOM 0 HB2 MET A 13 -6.445 -4.485 -2.283 1.00 12.14 H new ATOM 0 HB3 MET A 13 -4.734 -4.106 -2.293 1.00 12.14 H new ATOM 0 HG2 MET A 13 -5.359 -1.864 -3.355 1.00 34.23 H new ATOM 0 HG3 MET A 13 -7.031 -2.260 -3.010 1.00 34.23 H new ATOM 0 HE1 MET A 13 -7.558 -1.248 0.519 1.00 53.45 H new ATOM 0 HE2 MET A 13 -8.020 -0.928 -1.169 1.00 53.45 H new ATOM 0 HE3 MET A 13 -8.012 -2.596 -0.550 1.00 53.45 H new ATOM 198 N LYS A 14 -7.298 -3.103 -5.361 1.00 1.24 N ATOM 199 CA LYS A 14 -8.576 -2.878 -6.026 1.00 45.13 C ATOM 200 C LYS A 14 -8.695 -3.739 -7.280 1.00 21.13 C ATOM 201 O LYS A 14 -9.779 -4.217 -7.615 1.00 23.43 O ATOM 202 CB LYS A 14 -8.730 -1.400 -6.393 1.00 64.34 C ATOM 203 CG LYS A 14 -10.174 -0.965 -6.571 1.00 20.03 C ATOM 204 CD LYS A 14 -10.648 -1.174 -7.999 1.00 71.31 C ATOM 205 CE LYS A 14 -12.165 -1.262 -8.076 1.00 24.42 C ATOM 206 NZ LYS A 14 -12.816 0.014 -7.671 1.00 5.24 N1+ ATOM 0 H LYS A 14 -6.719 -2.268 -5.267 1.00 1.24 H new ATOM 0 HA LYS A 14 -9.371 -3.159 -5.336 1.00 45.13 H new ATOM 0 HB2 LYS A 14 -8.269 -0.791 -5.615 1.00 64.34 H new ATOM 0 HB3 LYS A 14 -8.184 -1.205 -7.316 1.00 64.34 H new ATOM 0 HG2 LYS A 14 -10.811 -1.528 -5.889 1.00 20.03 H new ATOM 0 HG3 LYS A 14 -10.273 0.087 -6.304 1.00 20.03 H new ATOM 0 HD2 LYS A 14 -10.298 -0.352 -8.624 1.00 71.31 H new ATOM 0 HD3 LYS A 14 -10.209 -2.088 -8.399 1.00 71.31 H new ATOM 0 HE2 LYS A 14 -12.463 -1.515 -9.094 1.00 24.42 H new ATOM 0 HE3 LYS A 14 -12.515 -2.069 -7.432 1.00 24.42 H new ATOM 0 HZ1 LYS A 14 -13.849 -0.087 -7.737 1.00 5.24 H new ATOM 0 HZ2 LYS A 14 -12.552 0.242 -6.691 1.00 5.24 H new ATOM 0 HZ3 LYS A 14 -12.502 0.779 -8.301 1.00 5.24 H new ATOM 220 N ASP A 15 -7.575 -3.933 -7.967 1.00 61.51 N ATOM 221 CA ASP A 15 -7.554 -4.740 -9.182 1.00 42.52 C ATOM 222 C ASP A 15 -7.019 -6.139 -8.897 1.00 21.35 C ATOM 223 O ASP A 15 -6.701 -6.894 -9.816 1.00 54.04 O ATOM 224 CB ASP A 15 -6.699 -4.062 -10.254 1.00 65.22 C ATOM 225 CG ASP A 15 -7.177 -2.660 -10.576 1.00 72.23 C ATOM 226 OD1 ASP A 15 -8.281 -2.291 -10.122 1.00 43.35 O ATOM 227 OD2 ASP A 15 -6.448 -1.932 -11.281 1.00 60.24 O ATOM 0 H ASP A 15 -6.670 -3.543 -7.704 1.00 61.51 H new ATOM 0 HA ASP A 15 -8.577 -4.830 -9.547 1.00 42.52 H new ATOM 0 HB2 ASP A 15 -5.664 -4.021 -9.916 1.00 65.22 H new ATOM 0 HB3 ASP A 15 -6.714 -4.665 -11.162 1.00 65.22 H new ATOM 232 N CYS A 16 -6.920 -6.480 -7.616 1.00 15.42 N ATOM 233 CA CYS A 16 -6.423 -7.788 -7.208 1.00 4.43 C ATOM 234 C CYS A 16 -7.413 -8.887 -7.580 1.00 60.13 C ATOM 235 O CYS A 16 -8.627 -8.697 -7.504 1.00 74.10 O ATOM 236 CB CYS A 16 -6.163 -7.810 -5.700 1.00 45.21 C ATOM 237 SG CYS A 16 -5.654 -9.437 -5.057 1.00 42.43 S ATOM 0 H CYS A 16 -7.178 -5.867 -6.842 1.00 15.42 H new ATOM 0 HA CYS A 16 -5.487 -7.973 -7.735 1.00 4.43 H new ATOM 0 HB2 CYS A 16 -5.389 -7.080 -5.465 1.00 45.21 H new ATOM 0 HB3 CYS A 16 -7.068 -7.493 -5.181 1.00 45.21 H new ATOM 242 N THR A 17 -6.886 -10.039 -7.984 1.00 2.01 N ATOM 243 CA THR A 17 -7.722 -11.169 -8.369 1.00 41.33 C ATOM 244 C THR A 17 -8.145 -11.980 -7.150 1.00 72.54 C ATOM 245 O THR A 17 -7.942 -13.193 -7.101 1.00 33.14 O ATOM 246 CB THR A 17 -6.993 -12.095 -9.361 1.00 4.03 C ATOM 247 OG1 THR A 17 -5.942 -12.800 -8.690 1.00 42.24 O ATOM 248 CG2 THR A 17 -6.416 -11.298 -10.521 1.00 62.43 C ATOM 0 H THR A 17 -5.883 -10.214 -8.053 1.00 2.01 H new ATOM 0 HA THR A 17 -8.608 -10.757 -8.853 1.00 41.33 H new ATOM 0 HB THR A 17 -7.715 -12.809 -9.756 1.00 4.03 H new ATOM 0 HG1 THR A 17 -6.315 -13.303 -7.936 1.00 42.24 H new ATOM 0 HG21 THR A 17 -5.906 -11.973 -11.208 1.00 62.43 H new ATOM 0 HG22 THR A 17 -7.222 -10.785 -11.047 1.00 62.43 H new ATOM 0 HG23 THR A 17 -5.706 -10.563 -10.140 1.00 62.43 H new ATOM 256 N GLU A 18 -8.735 -11.304 -6.170 1.00 1.41 N ATOM 257 CA GLU A 18 -9.187 -11.964 -4.951 1.00 5.02 C ATOM 258 C GLU A 18 -10.483 -12.731 -5.196 1.00 2.02 C ATOM 259 O GLU A 18 -10.924 -12.877 -6.336 1.00 11.02 O ATOM 260 CB GLU A 18 -9.391 -10.938 -3.834 1.00 54.14 C ATOM 261 CG GLU A 18 -10.626 -10.072 -4.023 1.00 3.04 C ATOM 262 CD GLU A 18 -10.858 -9.127 -2.860 1.00 10.22 C ATOM 263 OE1 GLU A 18 -9.976 -9.043 -1.979 1.00 55.00 O ATOM 264 OE2 GLU A 18 -11.921 -8.472 -2.830 1.00 44.32 O ATOM 0 H GLU A 18 -8.911 -10.300 -6.196 1.00 1.41 H new ATOM 0 HA GLU A 18 -8.418 -12.673 -4.646 1.00 5.02 H new ATOM 0 HB2 GLU A 18 -9.466 -11.461 -2.881 1.00 54.14 H new ATOM 0 HB3 GLU A 18 -8.512 -10.296 -3.777 1.00 54.14 H new ATOM 0 HG2 GLU A 18 -10.523 -9.494 -4.941 1.00 3.04 H new ATOM 0 HG3 GLU A 18 -11.499 -10.713 -4.146 1.00 3.04 H new ATOM 271 N ARG A 19 -11.087 -13.219 -4.118 1.00 32.33 N ATOM 272 CA ARG A 19 -12.332 -13.973 -4.215 1.00 5.12 C ATOM 273 C ARG A 19 -13.268 -13.627 -3.061 1.00 11.02 C ATOM 274 O ARG A 19 -14.435 -14.019 -3.057 1.00 31.11 O ATOM 275 CB ARG A 19 -12.044 -15.475 -4.219 1.00 63.33 C ATOM 276 CG ARG A 19 -11.373 -15.971 -2.949 1.00 4.34 C ATOM 277 CD ARG A 19 -9.858 -15.867 -3.042 1.00 33.14 C ATOM 278 NE ARG A 19 -9.189 -16.838 -2.180 1.00 73.21 N ATOM 279 CZ ARG A 19 -9.147 -18.141 -2.436 1.00 31.13 C ATOM 280 NH1 ARG A 19 -9.732 -18.626 -3.522 1.00 63.13 N ATOM 281 NH2 ARG A 19 -8.519 -18.962 -1.604 1.00 4.45 N ATOM 0 H ARG A 19 -10.735 -13.106 -3.167 1.00 32.33 H new ATOM 0 HA ARG A 19 -12.821 -13.701 -5.151 1.00 5.12 H new ATOM 0 HB2 ARG A 19 -12.980 -16.015 -4.360 1.00 63.33 H new ATOM 0 HB3 ARG A 19 -11.408 -15.712 -5.072 1.00 63.33 H new ATOM 0 HG2 ARG A 19 -11.727 -15.389 -2.098 1.00 4.34 H new ATOM 0 HG3 ARG A 19 -11.657 -17.007 -2.767 1.00 4.34 H new ATOM 0 HD2 ARG A 19 -9.547 -16.024 -4.075 1.00 33.14 H new ATOM 0 HD3 ARG A 19 -9.546 -14.860 -2.764 1.00 33.14 H new ATOM 0 HE ARG A 19 -8.729 -16.497 -1.336 1.00 73.21 H new ATOM 0 HH11 ARG A 19 -10.216 -17.998 -4.164 1.00 63.13 H new ATOM 0 HH12 ARG A 19 -9.698 -19.627 -3.716 1.00 63.13 H new ATOM 0 HH21 ARG A 19 -8.068 -18.593 -0.767 1.00 4.45 H new ATOM 0 HH22 ARG A 19 -8.487 -19.962 -1.801 1.00 4.45 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -3.338 -8.939 -4.913 1.00 30.11 ZN2+