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+ 153:sc= 0.0289 (180deg=-0.158) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -119:sc= 0.209 (180deg=-1.12) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0.192 (180deg=-1.56!) USER MOD Single : A 12 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.3!) 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= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.594 0.358 -2.872 1.00 44.43 N1+ ATOM 2 CA LYS A 1 4.009 -0.773 -2.163 1.00 74.14 C ATOM 3 C LYS A 1 3.161 -1.624 -3.103 1.00 60.34 C ATOM 4 O LYS A 1 2.653 -1.135 -4.111 1.00 61.04 O ATOM 5 CB LYS A 1 3.154 -0.281 -0.993 1.00 73.03 C ATOM 6 CG LYS A 1 2.239 0.877 -1.353 1.00 71.11 C ATOM 7 CD LYS A 1 1.179 1.102 -0.288 1.00 1.02 C ATOM 8 CE LYS A 1 0.308 2.306 -0.614 1.00 22.33 C ATOM 9 NZ LYS A 1 -0.813 1.948 -1.526 1.00 41.25 N1+ ATOM 0 H1 LYS A 1 4.762 1.137 -2.204 1.00 44.43 H new ATOM 0 H2 LYS A 1 5.496 0.069 -3.302 1.00 44.43 H new ATOM 0 H3 LYS A 1 3.942 0.676 -3.617 1.00 44.43 H new ATOM 0 HA LYS A 1 4.822 -1.388 -1.777 1.00 74.14 H new ATOM 0 HB2 LYS A 1 2.550 -1.109 -0.622 1.00 73.03 H new ATOM 0 HB3 LYS A 1 3.810 0.025 -0.178 1.00 73.03 H new ATOM 0 HG2 LYS A 1 2.830 1.784 -1.476 1.00 71.11 H new ATOM 0 HG3 LYS A 1 1.758 0.677 -2.310 1.00 71.11 H new ATOM 0 HD2 LYS A 1 0.555 0.213 -0.201 1.00 1.02 H new ATOM 0 HD3 LYS A 1 1.659 1.250 0.679 1.00 1.02 H new ATOM 0 HE2 LYS A 1 -0.094 2.724 0.309 1.00 22.33 H new ATOM 0 HE3 LYS A 1 0.919 3.082 -1.076 1.00 22.33 H new ATOM 0 HZ1 LYS A 1 -1.383 2.795 -1.724 1.00 41.25 H new ATOM 0 HZ2 LYS A 1 -0.429 1.572 -2.417 1.00 41.25 H new ATOM 0 HZ3 LYS A 1 -1.411 1.226 -1.075 1.00 41.25 H new ATOM 23 N GLY A 2 3.011 -2.902 -2.765 1.00 44.42 N ATOM 24 CA GLY A 2 2.223 -3.800 -3.589 1.00 3.41 C ATOM 25 C GLY A 2 0.903 -4.171 -2.943 1.00 24.05 C ATOM 26 O GLY A 2 0.060 -3.295 -2.756 1.00 63.02 O ATOM 0 H GLY A 2 3.421 -3.331 -1.935 1.00 44.42 H new ATOM 0 HA2 GLY A 2 2.032 -3.330 -4.554 1.00 3.41 H new ATOM 0 HA3 GLY A 2 2.796 -4.706 -3.784 1.00 3.41 H new ATOM 30 N CYS A 3 0.746 -5.446 -2.617 1.00 11.42 N ATOM 31 CA CYS A 3 -0.481 -5.913 -1.994 1.00 3.35 C ATOM 32 C CYS A 3 -0.332 -5.774 -0.477 1.00 51.31 C ATOM 33 O CYS A 3 0.583 -5.127 0.032 1.00 42.21 O ATOM 34 CB CYS A 3 -0.813 -7.348 -2.405 1.00 73.31 C ATOM 35 SG CYS A 3 -2.578 -7.645 -2.798 1.00 22.34 S ATOM 0 H CYS A 3 1.448 -6.170 -2.773 1.00 11.42 H new ATOM 0 HA CYS A 3 -1.319 -5.304 -2.334 1.00 3.35 H new ATOM 0 HB2 CYS A 3 -0.212 -7.610 -3.276 1.00 73.31 H new ATOM 0 HB3 CYS A 3 -0.516 -8.020 -1.599 1.00 73.31 H new ATOM 40 N TRP A 4 -1.260 -6.400 0.237 1.00 22.15 N ATOM 41 CA TRP A 4 -1.256 -6.363 1.696 1.00 42.35 C ATOM 42 C TRP A 4 -0.982 -7.746 2.275 1.00 61.22 C ATOM 43 O TRP A 4 -0.546 -7.876 3.419 1.00 71.31 O ATOM 44 CB TRP A 4 -2.593 -5.834 2.216 1.00 11.33 C ATOM 45 CG TRP A 4 -3.771 -6.636 1.752 1.00 23.32 C ATOM 46 CD1 TRP A 4 -4.362 -6.588 0.522 1.00 13.52 C ATOM 47 CD2 TRP A 4 -4.500 -7.606 2.512 1.00 12.23 C ATOM 48 NE1 TRP A 4 -5.416 -7.468 0.472 1.00 23.40 N ATOM 49 CE2 TRP A 4 -5.521 -8.106 1.680 1.00 44.21 C ATOM 50 CE3 TRP A 4 -4.390 -8.102 3.814 1.00 5.31 C ATOM 51 CZ2 TRP A 4 -6.423 -9.075 2.109 1.00 21.33 C ATOM 52 CZ3 TRP A 4 -5.286 -9.064 4.239 1.00 50.41 C ATOM 53 CH2 TRP A 4 -6.291 -9.543 3.389 1.00 54.14 C ATOM 0 H TRP A 4 -2.025 -6.939 -0.169 1.00 22.15 H new ATOM 0 HA TRP A 4 -0.459 -5.692 2.016 1.00 42.35 H new ATOM 0 HB2 TRP A 4 -2.574 -5.828 3.306 1.00 11.33 H new ATOM 0 HB3 TRP A 4 -2.717 -4.800 1.893 1.00 11.33 H new ATOM 0 HD1 TRP A 4 -4.047 -5.952 -0.292 1.00 13.52 H new ATOM 0 HE1 TRP A 4 -6.022 -7.621 -0.334 1.00 23.40 H new ATOM 0 HE3 TRP A 4 -3.618 -7.740 4.476 1.00 5.31 H new ATOM 0 HZ2 TRP A 4 -7.199 -9.445 1.456 1.00 21.33 H new ATOM 0 HZ3 TRP A 4 -5.210 -9.453 5.244 1.00 50.41 H new ATOM 0 HH2 TRP A 4 -6.975 -10.296 3.750 1.00 54.14 H new ATOM 64 N LYS A 5 -1.240 -8.778 1.478 1.00 1.04 N ATOM 65 CA LYS A 5 -1.020 -10.153 1.911 1.00 2.11 C ATOM 66 C LYS A 5 -0.092 -10.885 0.947 1.00 4.20 C ATOM 67 O LYS A 5 0.665 -11.769 1.349 1.00 45.12 O ATOM 68 CB LYS A 5 -2.353 -10.896 2.015 1.00 35.20 C ATOM 69 CG LYS A 5 -2.916 -11.327 0.672 1.00 61.25 C ATOM 70 CD LYS A 5 -3.443 -10.141 -0.119 1.00 34.34 C ATOM 71 CE LYS A 5 -4.820 -10.426 -0.699 1.00 60.32 C ATOM 72 NZ LYS A 5 -4.859 -11.728 -1.421 1.00 21.42 N1+ ATOM 0 H LYS A 5 -1.602 -8.688 0.529 1.00 1.04 H new ATOM 0 HA LYS A 5 -0.548 -10.127 2.893 1.00 2.11 H new ATOM 0 HB2 LYS A 5 -2.220 -11.777 2.643 1.00 35.20 H new ATOM 0 HB3 LYS A 5 -3.079 -10.254 2.515 1.00 35.20 H new ATOM 0 HG2 LYS A 5 -2.141 -11.833 0.097 1.00 61.25 H new ATOM 0 HG3 LYS A 5 -3.719 -12.047 0.827 1.00 61.25 H new ATOM 0 HD2 LYS A 5 -3.493 -9.265 0.527 1.00 34.34 H new ATOM 0 HD3 LYS A 5 -2.749 -9.903 -0.925 1.00 34.34 H new ATOM 0 HE2 LYS A 5 -5.558 -10.433 0.103 1.00 60.32 H new ATOM 0 HE3 LYS A 5 -5.100 -9.624 -1.382 1.00 60.32 H new ATOM 0 HZ1 LYS A 5 -5.103 -11.565 -2.419 1.00 21.42 H new ATOM 0 HZ2 LYS A 5 -3.927 -12.185 -1.363 1.00 21.42 H new ATOM 0 HZ3 LYS A 5 -5.575 -12.345 -0.986 1.00 21.42 H new ATOM 86 N CYS A 6 -0.154 -10.510 -0.326 1.00 60.14 N ATOM 87 CA CYS A 6 0.681 -11.130 -1.348 1.00 43.41 C ATOM 88 C CYS A 6 2.157 -10.833 -1.098 1.00 1.23 C ATOM 89 O CYS A 6 2.554 -9.676 -0.960 1.00 70.53 O ATOM 90 CB CYS A 6 0.278 -10.631 -2.737 1.00 61.53 C ATOM 91 SG CYS A 6 -1.461 -10.960 -3.169 1.00 50.31 S ATOM 0 H CYS A 6 -0.774 -9.779 -0.675 1.00 60.14 H new ATOM 0 HA CYS A 6 0.532 -12.209 -1.299 1.00 43.41 H new ATOM 0 HB2 CYS A 6 0.458 -9.557 -2.792 1.00 61.53 H new ATOM 0 HB3 CYS A 6 0.921 -11.101 -3.481 1.00 61.53 H new ATOM 96 N GLY A 7 2.966 -11.887 -1.040 1.00 53.21 N ATOM 97 CA GLY A 7 4.388 -11.719 -0.807 1.00 1.53 C ATOM 98 C GLY A 7 5.085 -11.017 -1.956 1.00 22.34 C ATOM 99 O GLY A 7 5.853 -10.078 -1.746 1.00 11.21 O ATOM 0 H GLY A 7 2.661 -12.854 -1.150 1.00 53.21 H new ATOM 0 HA2 GLY A 7 4.538 -11.147 0.109 1.00 1.53 H new ATOM 0 HA3 GLY A 7 4.845 -12.696 -0.651 1.00 1.53 H new ATOM 103 N LYS A 8 4.820 -11.475 -3.174 1.00 53.25 N ATOM 104 CA LYS A 8 5.427 -10.886 -4.362 1.00 71.23 C ATOM 105 C LYS A 8 5.252 -9.371 -4.369 1.00 1.14 C ATOM 106 O LYS A 8 6.165 -8.634 -4.739 1.00 2.10 O ATOM 107 CB LYS A 8 4.809 -11.487 -5.627 1.00 11.30 C ATOM 108 CG LYS A 8 3.297 -11.616 -5.563 1.00 11.31 C ATOM 109 CD LYS A 8 2.699 -11.860 -6.938 1.00 63.34 C ATOM 110 CE LYS A 8 1.404 -11.086 -7.129 1.00 44.43 C ATOM 111 NZ LYS A 8 1.613 -9.617 -6.999 1.00 55.23 N1+ ATOM 0 H LYS A 8 4.188 -12.253 -3.365 1.00 53.25 H new ATOM 0 HA LYS A 8 6.493 -11.111 -4.343 1.00 71.23 H new ATOM 0 HB2 LYS A 8 5.076 -10.866 -6.482 1.00 11.30 H new ATOM 0 HB3 LYS A 8 5.242 -12.472 -5.800 1.00 11.30 H new ATOM 0 HG2 LYS A 8 3.029 -12.437 -4.898 1.00 11.31 H new ATOM 0 HG3 LYS A 8 2.871 -10.708 -5.136 1.00 11.31 H new ATOM 0 HD2 LYS A 8 3.416 -11.566 -7.705 1.00 63.34 H new ATOM 0 HD3 LYS A 8 2.510 -12.925 -7.070 1.00 63.34 H new ATOM 0 HE2 LYS A 8 0.989 -11.308 -8.112 1.00 44.43 H new ATOM 0 HE3 LYS A 8 0.672 -11.416 -6.392 1.00 44.43 H new ATOM 0 HZ1 LYS A 8 0.892 -9.113 -7.554 1.00 55.23 H new ATOM 0 HZ2 LYS A 8 1.534 -9.342 -5.999 1.00 55.23 H new ATOM 0 HZ3 LYS A 8 2.559 -9.368 -7.353 1.00 55.23 H new ATOM 125 N GLU A 9 4.074 -8.914 -3.955 1.00 4.31 N ATOM 126 CA GLU A 9 3.782 -7.486 -3.913 1.00 10.20 C ATOM 127 C GLU A 9 4.095 -6.827 -5.253 1.00 42.42 C ATOM 128 O GLU A 9 5.198 -6.326 -5.468 1.00 50.42 O ATOM 129 CB GLU A 9 4.586 -6.810 -2.800 1.00 32.52 C ATOM 130 CG GLU A 9 4.029 -7.062 -1.409 1.00 25.45 C ATOM 131 CD GLU A 9 4.347 -5.939 -0.441 1.00 52.31 C ATOM 132 OE1 GLU A 9 4.278 -4.762 -0.854 1.00 63.41 O ATOM 133 OE2 GLU A 9 4.663 -6.237 0.730 1.00 44.42 O ATOM 0 H GLU A 9 3.308 -9.511 -3.644 1.00 4.31 H new ATOM 0 HA GLU A 9 2.718 -7.365 -3.708 1.00 10.20 H new ATOM 0 HB2 GLU A 9 5.616 -7.165 -2.840 1.00 32.52 H new ATOM 0 HB3 GLU A 9 4.612 -5.736 -2.983 1.00 32.52 H new ATOM 0 HG2 GLU A 9 2.948 -7.187 -1.472 1.00 25.45 H new ATOM 0 HG3 GLU A 9 4.436 -7.996 -1.022 1.00 25.45 H new ATOM 140 N GLY A 10 3.115 -6.832 -6.152 1.00 64.12 N ATOM 141 CA GLY A 10 3.306 -6.233 -7.460 1.00 74.12 C ATOM 142 C GLY A 10 2.087 -5.462 -7.928 1.00 2.05 C ATOM 143 O GLY A 10 2.188 -4.291 -8.294 1.00 54.42 O ATOM 0 H GLY A 10 2.193 -7.240 -5.998 1.00 64.12 H new ATOM 0 HA2 GLY A 10 4.165 -5.563 -7.428 1.00 74.12 H new ATOM 0 HA3 GLY A 10 3.538 -7.014 -8.184 1.00 74.12 H new ATOM 147 N HIS A 11 0.932 -6.120 -7.917 1.00 22.04 N ATOM 148 CA HIS A 11 -0.311 -5.489 -8.344 1.00 14.32 C ATOM 149 C HIS A 11 -0.962 -4.733 -7.189 1.00 20.42 C ATOM 150 O HIS A 11 -0.391 -4.629 -6.104 1.00 24.31 O ATOM 151 CB HIS A 11 -1.279 -6.538 -8.891 1.00 61.44 C ATOM 152 CG HIS A 11 -1.542 -7.664 -7.940 1.00 34.43 C ATOM 153 ND1 HIS A 11 -1.098 -8.952 -8.155 1.00 42.23 N ATOM 154 CD2 HIS A 11 -2.208 -7.690 -6.761 1.00 70.33 C ATOM 155 CE1 HIS A 11 -1.480 -9.721 -7.152 1.00 30.22 C ATOM 156 NE2 HIS A 11 -2.155 -8.980 -6.292 1.00 11.30 N ATOM 0 H HIS A 11 0.831 -7.090 -7.617 1.00 22.04 H new ATOM 0 HA HIS A 11 -0.074 -4.777 -9.134 1.00 14.32 H new ATOM 0 HB2 HIS A 11 -2.224 -6.054 -9.139 1.00 61.44 H new ATOM 0 HB3 HIS A 11 -0.876 -6.944 -9.819 1.00 61.44 H new ATOM 0 HD1 HIS A 11 -0.558 -9.262 -8.963 1.00 42.23 H new ATOM 0 HD2 HIS A 11 -2.691 -6.853 -6.279 1.00 70.33 H new ATOM 0 HE1 HIS A 11 -1.275 -10.777 -7.052 1.00 30.22 H new ATOM 164 N GLN A 12 -2.159 -4.208 -7.431 1.00 23.30 N ATOM 165 CA GLN A 12 -2.885 -3.461 -6.411 1.00 32.41 C ATOM 166 C GLN A 12 -3.857 -4.367 -5.662 1.00 32.21 C ATOM 167 O GLN A 12 -4.410 -5.307 -6.233 1.00 15.53 O ATOM 168 CB GLN A 12 -3.643 -2.295 -7.046 1.00 53.41 C ATOM 169 CG GLN A 12 -4.646 -1.639 -6.111 1.00 35.45 C ATOM 170 CD GLN A 12 -4.870 -0.174 -6.428 1.00 72.12 C ATOM 171 OE1 GLN A 12 -4.213 0.391 -7.303 1.00 24.23 O ATOM 172 NE2 GLN A 12 -5.802 0.450 -5.718 1.00 12.41 N ATOM 0 H GLN A 12 -2.646 -4.286 -8.324 1.00 23.30 H new ATOM 0 HA GLN A 12 -2.160 -3.068 -5.698 1.00 32.41 H new ATOM 0 HB2 GLN A 12 -2.926 -1.545 -7.380 1.00 53.41 H new ATOM 0 HB3 GLN A 12 -4.166 -2.653 -7.933 1.00 53.41 H new ATOM 0 HG2 GLN A 12 -5.596 -2.170 -6.174 1.00 35.45 H new ATOM 0 HG3 GLN A 12 -4.295 -1.735 -5.083 1.00 35.45 H new ATOM 0 HE21 GLN A 12 -6.323 -0.057 -5.002 1.00 12.41 H new ATOM 0 HE22 GLN A 12 -5.997 1.437 -5.888 1.00 12.41 H new ATOM 181 N MET A 13 -4.060 -4.078 -4.381 1.00 24.45 N ATOM 182 CA MET A 13 -4.966 -4.867 -3.554 1.00 2.02 C ATOM 183 C MET A 13 -6.380 -4.845 -4.124 1.00 72.24 C ATOM 184 O MET A 13 -7.061 -5.870 -4.163 1.00 72.30 O ATOM 185 CB MET A 13 -4.974 -4.336 -2.119 1.00 40.10 C ATOM 186 CG MET A 13 -5.357 -2.868 -2.016 1.00 70.54 C ATOM 187 SD MET A 13 -5.134 -2.207 -0.354 1.00 33.12 S ATOM 188 CE MET A 13 -6.622 -2.799 0.448 1.00 32.43 C ATOM 0 H MET A 13 -3.610 -3.304 -3.893 1.00 24.45 H new ATOM 0 HA MET A 13 -4.610 -5.897 -3.551 1.00 2.02 H new ATOM 0 HB2 MET A 13 -5.671 -4.927 -1.525 1.00 40.10 H new ATOM 0 HB3 MET A 13 -3.985 -4.476 -1.683 1.00 40.10 H new ATOM 0 HG2 MET A 13 -4.755 -2.289 -2.717 1.00 70.54 H new ATOM 0 HG3 MET A 13 -6.398 -2.746 -2.314 1.00 70.54 H new ATOM 0 HE1 MET A 13 -6.631 -2.470 1.487 1.00 32.43 H new ATOM 0 HE2 MET A 13 -7.496 -2.399 -0.066 1.00 32.43 H new ATOM 0 HE3 MET A 13 -6.646 -3.888 0.412 1.00 32.43 H new ATOM 198 N LYS A 14 -6.817 -3.671 -4.567 1.00 10.14 N ATOM 199 CA LYS A 14 -8.150 -3.515 -5.136 1.00 71.04 C ATOM 200 C LYS A 14 -8.334 -4.423 -6.348 1.00 25.30 C ATOM 201 O LYS A 14 -9.426 -4.936 -6.592 1.00 11.24 O ATOM 202 CB LYS A 14 -8.388 -2.058 -5.538 1.00 14.54 C ATOM 203 CG LYS A 14 -9.845 -1.736 -5.822 1.00 52.54 C ATOM 204 CD LYS A 14 -10.227 -2.093 -7.249 1.00 62.11 C ATOM 205 CE LYS A 14 -11.266 -1.132 -7.806 1.00 21.03 C ATOM 206 NZ LYS A 14 -12.094 -1.765 -8.869 1.00 61.41 N1+ ATOM 0 H LYS A 14 -6.266 -2.813 -4.543 1.00 10.14 H new ATOM 0 HA LYS A 14 -8.877 -3.800 -4.376 1.00 71.04 H new ATOM 0 HB2 LYS A 14 -8.029 -1.407 -4.741 1.00 14.54 H new ATOM 0 HB3 LYS A 14 -7.795 -1.833 -6.425 1.00 14.54 H new ATOM 0 HG2 LYS A 14 -10.482 -2.283 -5.126 1.00 52.54 H new ATOM 0 HG3 LYS A 14 -10.024 -0.674 -5.651 1.00 52.54 H new ATOM 0 HD2 LYS A 14 -9.338 -2.075 -7.880 1.00 62.11 H new ATOM 0 HD3 LYS A 14 -10.618 -3.110 -7.278 1.00 62.11 H new ATOM 0 HE2 LYS A 14 -11.913 -0.788 -6.999 1.00 21.03 H new ATOM 0 HE3 LYS A 14 -10.766 -0.252 -8.211 1.00 21.03 H new ATOM 0 HZ1 LYS A 14 -12.790 -1.078 -9.223 1.00 61.41 H new ATOM 0 HZ2 LYS A 14 -11.480 -2.070 -9.651 1.00 61.41 H new ATOM 0 HZ3 LYS A 14 -12.591 -2.590 -8.477 1.00 61.41 H new ATOM 220 N ASP A 15 -7.258 -4.619 -7.103 1.00 32.32 N ATOM 221 CA ASP A 15 -7.300 -5.468 -8.288 1.00 32.32 C ATOM 222 C ASP A 15 -6.718 -6.847 -7.990 1.00 12.43 C ATOM 223 O ASP A 15 -6.529 -7.661 -8.894 1.00 5.13 O ATOM 224 CB ASP A 15 -6.532 -4.814 -9.437 1.00 70.34 C ATOM 225 CG ASP A 15 -7.008 -5.289 -10.796 1.00 71.41 C ATOM 226 OD1 ASP A 15 -8.227 -5.217 -11.056 1.00 33.55 O ATOM 227 OD2 ASP A 15 -6.162 -5.734 -11.600 1.00 25.13 O ATOM 0 H ASP A 15 -6.346 -4.202 -6.915 1.00 32.32 H new ATOM 0 HA ASP A 15 -8.343 -5.590 -8.581 1.00 32.32 H new ATOM 0 HB2 ASP A 15 -6.643 -3.731 -9.374 1.00 70.34 H new ATOM 0 HB3 ASP A 15 -5.469 -5.032 -9.331 1.00 70.34 H new ATOM 232 N CYS A 16 -6.436 -7.101 -6.717 1.00 24.15 N ATOM 233 CA CYS A 16 -5.874 -8.380 -6.298 1.00 44.42 C ATOM 234 C CYS A 16 -6.859 -9.516 -6.553 1.00 33.42 C ATOM 235 O CYS A 16 -8.069 -9.352 -6.394 1.00 55.12 O ATOM 236 CB CYS A 16 -5.501 -8.336 -4.815 1.00 43.21 C ATOM 237 SG CYS A 16 -4.881 -9.918 -4.157 1.00 55.40 S ATOM 0 H CYS A 16 -6.587 -6.438 -5.957 1.00 24.15 H new ATOM 0 HA CYS A 16 -4.975 -8.564 -6.886 1.00 44.42 H new ATOM 0 HB2 CYS A 16 -4.741 -7.569 -4.665 1.00 43.21 H new ATOM 0 HB3 CYS A 16 -6.376 -8.034 -4.240 1.00 43.21 H new ATOM 242 N THR A 17 -6.333 -10.671 -6.949 1.00 21.34 N ATOM 243 CA THR A 17 -7.165 -11.835 -7.226 1.00 61.31 C ATOM 244 C THR A 17 -7.409 -12.650 -5.961 1.00 74.44 C ATOM 245 O THR A 17 -7.207 -13.864 -5.946 1.00 70.01 O ATOM 246 CB THR A 17 -6.523 -12.743 -8.292 1.00 73.13 C ATOM 247 OG1 THR A 17 -7.330 -13.909 -8.493 1.00 20.13 O ATOM 248 CG2 THR A 17 -5.119 -13.157 -7.877 1.00 54.32 C ATOM 0 H THR A 17 -5.334 -10.825 -7.085 1.00 21.34 H new ATOM 0 HA THR A 17 -8.117 -11.461 -7.603 1.00 61.31 H new ATOM 0 HB THR A 17 -6.458 -12.181 -9.224 1.00 73.13 H new ATOM 0 HG1 THR A 17 -7.444 -14.379 -7.640 1.00 20.13 H new ATOM 0 HG21 THR A 17 -4.686 -13.798 -8.646 1.00 54.32 H new ATOM 0 HG22 THR A 17 -4.499 -12.269 -7.754 1.00 54.32 H new ATOM 0 HG23 THR A 17 -5.164 -13.702 -6.934 1.00 54.32 H new ATOM 256 N GLU A 18 -7.846 -11.975 -4.903 1.00 34.21 N ATOM 257 CA GLU A 18 -8.118 -12.639 -3.633 1.00 52.03 C ATOM 258 C GLU A 18 -9.399 -13.465 -3.714 1.00 42.23 C ATOM 259 O GLU A 18 -9.552 -14.463 -3.010 1.00 0.21 O ATOM 260 CB GLU A 18 -8.233 -11.608 -2.508 1.00 71.50 C ATOM 261 CG GLU A 18 -9.495 -10.766 -2.581 1.00 14.10 C ATOM 262 CD GLU A 18 -9.631 -9.815 -1.407 1.00 60.33 C ATOM 263 OE1 GLU A 18 -9.801 -10.300 -0.269 1.00 11.12 O ATOM 264 OE2 GLU A 18 -9.567 -8.588 -1.627 1.00 14.21 O ATOM 0 H GLU A 18 -8.019 -10.970 -4.900 1.00 34.21 H new ATOM 0 HA GLU A 18 -7.287 -13.310 -3.418 1.00 52.03 H new ATOM 0 HB2 GLU A 18 -8.206 -12.125 -1.549 1.00 71.50 H new ATOM 0 HB3 GLU A 18 -7.365 -10.950 -2.540 1.00 71.50 H new ATOM 0 HG2 GLU A 18 -9.492 -10.194 -3.509 1.00 14.10 H new ATOM 0 HG3 GLU A 18 -10.364 -11.423 -2.614 1.00 14.10 H new ATOM 271 N ARG A 19 -10.316 -13.041 -4.578 1.00 3.32 N ATOM 272 CA ARG A 19 -11.584 -13.739 -4.750 1.00 61.11 C ATOM 273 C ARG A 19 -11.359 -15.148 -5.291 1.00 74.10 C ATOM 274 O ARG A 19 -12.056 -16.089 -4.908 1.00 43.54 O ATOM 275 CB ARG A 19 -12.497 -12.957 -5.697 1.00 25.23 C ATOM 276 CG ARG A 19 -13.834 -13.633 -5.950 1.00 20.40 C ATOM 277 CD ARG A 19 -14.630 -12.909 -7.024 1.00 62.25 C ATOM 278 NE ARG A 19 -15.940 -13.517 -7.239 1.00 32.34 N ATOM 279 CZ ARG A 19 -16.860 -13.013 -8.054 1.00 21.33 C ATOM 280 NH1 ARG A 19 -16.614 -11.899 -8.728 1.00 45.14 N ATOM 281 NH2 ARG A 19 -18.029 -13.625 -8.196 1.00 10.33 N ATOM 0 H ARG A 19 -10.204 -12.218 -5.169 1.00 3.32 H new ATOM 0 HA ARG A 19 -12.064 -13.815 -3.774 1.00 61.11 H new ATOM 0 HB2 ARG A 19 -12.674 -11.965 -5.281 1.00 25.23 H new ATOM 0 HB3 ARG A 19 -11.985 -12.817 -6.649 1.00 25.23 H new ATOM 0 HG2 ARG A 19 -13.669 -14.667 -6.253 1.00 20.40 H new ATOM 0 HG3 ARG A 19 -14.410 -13.660 -5.025 1.00 20.40 H new ATOM 0 HD2 ARG A 19 -14.758 -11.865 -6.738 1.00 62.25 H new ATOM 0 HD3 ARG A 19 -14.069 -12.917 -7.958 1.00 62.25 H new ATOM 0 HE ARG A 19 -16.161 -14.376 -6.736 1.00 32.34 H new ATOM 0 HH11 ARG A 19 -15.716 -11.426 -8.622 1.00 45.14 H new ATOM 0 HH12 ARG A 19 -17.322 -11.514 -9.353 1.00 45.14 H new ATOM 0 HH21 ARG A 19 -18.222 -14.483 -7.679 1.00 10.33 H new ATOM 0 HH22 ARG A 19 -18.735 -13.237 -8.822 1.00 10.33 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -2.593 -9.368 -4.320 1.00 60.03 ZN2+