USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=6 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+ 135:sc= -0.402! (180deg=-1.46) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0202) USER MOD Single : A 5 LYS NZ :NH3+ -140:sc= -0.618 (180deg=-3.73!) USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= -1.5 (180deg=-2.26!) 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+ -174:sc= 0 (180deg=-0.00974) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0275 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.779 -1.898 -5.363 1.00 72.33 N1+ ATOM 2 CA LYS A 1 1.347 -1.042 -4.328 1.00 71.55 C ATOM 3 C LYS A 1 1.406 -1.773 -2.991 1.00 5.34 C ATOM 4 O LYS A 1 1.157 -1.184 -1.940 1.00 20.15 O ATOM 5 CB LYS A 1 0.521 0.238 -4.186 1.00 71.14 C ATOM 6 CG LYS A 1 1.341 1.449 -3.777 1.00 64.13 C ATOM 7 CD LYS A 1 2.153 1.992 -4.941 1.00 62.44 C ATOM 8 CE LYS A 1 1.324 2.921 -5.814 1.00 74.12 C ATOM 9 NZ LYS A 1 1.153 4.262 -5.190 1.00 42.35 N1+ ATOM 0 H1 LYS A 1 0.084 -1.358 -5.917 1.00 72.33 H new ATOM 0 H2 LYS A 1 1.537 -2.233 -5.991 1.00 72.33 H new ATOM 0 H3 LYS A 1 0.310 -2.714 -4.920 1.00 72.33 H new ATOM 0 HA LYS A 1 2.363 -0.780 -4.624 1.00 71.55 H new ATOM 0 HB2 LYS A 1 0.026 0.448 -5.134 1.00 71.14 H new ATOM 0 HB3 LYS A 1 -0.263 0.074 -3.447 1.00 71.14 H new ATOM 0 HG2 LYS A 1 0.678 2.228 -3.400 1.00 64.13 H new ATOM 0 HG3 LYS A 1 2.010 1.177 -2.961 1.00 64.13 H new ATOM 0 HD2 LYS A 1 3.022 2.528 -4.561 1.00 62.44 H new ATOM 0 HD3 LYS A 1 2.527 1.164 -5.543 1.00 62.44 H new ATOM 0 HE2 LYS A 1 1.805 3.031 -6.786 1.00 74.12 H new ATOM 0 HE3 LYS A 1 0.345 2.475 -5.991 1.00 74.12 H new ATOM 0 HZ1 LYS A 1 0.701 4.906 -5.870 1.00 42.35 H new ATOM 0 HZ2 LYS A 1 0.555 4.177 -4.343 1.00 42.35 H new ATOM 0 HZ3 LYS A 1 2.083 4.640 -4.920 1.00 42.35 H new ATOM 23 N GLY A 2 1.740 -3.059 -3.038 1.00 2.03 N ATOM 24 CA GLY A 2 1.828 -3.848 -1.823 1.00 12.55 C ATOM 25 C GLY A 2 0.494 -4.445 -1.422 1.00 32.41 C ATOM 26 O GLY A 2 -0.331 -3.737 -0.847 1.00 75.21 O ATOM 0 H GLY A 2 1.951 -3.569 -3.896 1.00 2.03 H new ATOM 0 HA2 GLY A 2 2.553 -4.649 -1.965 1.00 12.55 H new ATOM 0 HA3 GLY A 2 2.201 -3.221 -1.013 1.00 12.55 H new ATOM 30 N CYS A 3 0.305 -5.721 -1.728 1.00 53.41 N ATOM 31 CA CYS A 3 -0.938 -6.394 -1.393 1.00 30.54 C ATOM 32 C CYS A 3 -1.022 -6.517 0.130 1.00 13.31 C ATOM 33 O CYS A 3 -0.250 -5.915 0.876 1.00 22.44 O ATOM 34 CB CYS A 3 -1.047 -7.756 -2.081 1.00 62.44 C ATOM 35 SG CYS A 3 -2.701 -8.140 -2.768 1.00 52.43 S ATOM 0 H CYS A 3 0.992 -6.306 -2.204 1.00 53.41 H new ATOM 0 HA CYS A 3 -1.781 -5.807 -1.757 1.00 30.54 H new ATOM 0 HB2 CYS A 3 -0.315 -7.799 -2.888 1.00 62.44 H new ATOM 0 HB3 CYS A 3 -0.778 -8.532 -1.364 1.00 62.44 H new ATOM 40 N TRP A 4 -1.985 -7.315 0.577 1.00 53.23 N ATOM 41 CA TRP A 4 -2.195 -7.535 2.003 1.00 22.32 C ATOM 42 C TRP A 4 -1.875 -8.977 2.384 1.00 51.41 C ATOM 43 O TRP A 4 -1.620 -9.280 3.550 1.00 44.54 O ATOM 44 CB TRP A 4 -3.638 -7.202 2.385 1.00 1.11 C ATOM 45 CG TRP A 4 -4.653 -8.015 1.639 1.00 4.52 C ATOM 46 CD1 TRP A 4 -5.074 -7.821 0.355 1.00 52.32 C ATOM 47 CD2 TRP A 4 -5.374 -9.148 2.134 1.00 52.02 C ATOM 48 NE1 TRP A 4 -6.014 -8.765 0.021 1.00 35.50 N ATOM 49 CE2 TRP A 4 -6.215 -9.592 1.095 1.00 54.12 C ATOM 50 CE3 TRP A 4 -5.390 -9.832 3.352 1.00 30.30 C ATOM 51 CZ2 TRP A 4 -7.063 -10.687 1.240 1.00 65.30 C ATOM 52 CZ3 TRP A 4 -6.232 -10.919 3.495 1.00 64.03 C ATOM 53 CH2 TRP A 4 -7.058 -11.339 2.444 1.00 42.55 C ATOM 0 H TRP A 4 -2.633 -7.820 -0.028 1.00 53.23 H new ATOM 0 HA TRP A 4 -1.521 -6.876 2.550 1.00 22.32 H new ATOM 0 HB2 TRP A 4 -3.769 -7.363 3.455 1.00 1.11 H new ATOM 0 HB3 TRP A 4 -3.821 -6.144 2.197 1.00 1.11 H new ATOM 0 HD1 TRP A 4 -4.720 -7.040 -0.302 1.00 52.32 H new ATOM 0 HE1 TRP A 4 -6.486 -8.839 -0.880 1.00 35.50 H new ATOM 0 HE3 TRP A 4 -4.756 -9.517 4.167 1.00 30.30 H new ATOM 0 HZ2 TRP A 4 -7.702 -11.010 0.432 1.00 65.30 H new ATOM 0 HZ3 TRP A 4 -6.254 -11.454 4.433 1.00 64.03 H new ATOM 0 HH2 TRP A 4 -7.703 -12.193 2.586 1.00 42.55 H new ATOM 64 N LYS A 5 -1.891 -9.863 1.394 1.00 3.11 N ATOM 65 CA LYS A 5 -1.601 -11.273 1.625 1.00 61.15 C ATOM 66 C LYS A 5 -0.486 -11.757 0.703 1.00 5.04 C ATOM 67 O LYS A 5 0.294 -12.638 1.066 1.00 63.43 O ATOM 68 CB LYS A 5 -2.859 -12.116 1.406 1.00 73.05 C ATOM 69 CG LYS A 5 -3.199 -12.332 -0.059 1.00 34.01 C ATOM 70 CD LYS A 5 -3.720 -11.059 -0.704 1.00 43.53 C ATOM 71 CE LYS A 5 -4.968 -11.323 -1.532 1.00 11.11 C ATOM 72 NZ LYS A 5 -4.789 -12.480 -2.452 1.00 41.00 N1+ ATOM 0 H LYS A 5 -2.102 -9.629 0.424 1.00 3.11 H new ATOM 0 HA LYS A 5 -1.270 -11.386 2.657 1.00 61.15 H new ATOM 0 HB2 LYS A 5 -2.725 -13.085 1.886 1.00 73.05 H new ATOM 0 HB3 LYS A 5 -3.702 -11.631 1.898 1.00 73.05 H new ATOM 0 HG2 LYS A 5 -2.312 -12.675 -0.592 1.00 34.01 H new ATOM 0 HG3 LYS A 5 -3.948 -13.119 -0.147 1.00 34.01 H new ATOM 0 HD2 LYS A 5 -3.944 -10.324 0.069 1.00 43.53 H new ATOM 0 HD3 LYS A 5 -2.946 -10.628 -1.339 1.00 43.53 H new ATOM 0 HE2 LYS A 5 -5.811 -11.514 -0.868 1.00 11.11 H new ATOM 0 HE3 LYS A 5 -5.214 -10.433 -2.111 1.00 11.11 H new ATOM 0 HZ1 LYS A 5 -5.233 -12.267 -3.368 1.00 41.00 H new ATOM 0 HZ2 LYS A 5 -3.774 -12.658 -2.592 1.00 41.00 H new ATOM 0 HZ3 LYS A 5 -5.235 -13.324 -2.039 1.00 41.00 H new ATOM 86 N CYS A 6 -0.414 -11.174 -0.489 1.00 33.33 N ATOM 87 CA CYS A 6 0.606 -11.545 -1.462 1.00 1.32 C ATOM 88 C CYS A 6 1.993 -11.130 -0.980 1.00 43.52 C ATOM 89 O CYS A 6 2.353 -9.954 -1.029 1.00 32.02 O ATOM 90 CB CYS A 6 0.309 -10.897 -2.815 1.00 40.54 C ATOM 91 SG CYS A 6 -1.325 -11.320 -3.500 1.00 70.41 S ATOM 0 H CYS A 6 -1.051 -10.442 -0.804 1.00 33.33 H new ATOM 0 HA CYS A 6 0.589 -12.629 -1.575 1.00 1.32 H new ATOM 0 HB2 CYS A 6 0.378 -9.814 -2.710 1.00 40.54 H new ATOM 0 HB3 CYS A 6 1.078 -11.198 -3.526 1.00 40.54 H new ATOM 96 N GLY A 7 2.769 -12.104 -0.515 1.00 72.52 N ATOM 97 CA GLY A 7 4.107 -11.821 -0.032 1.00 4.24 C ATOM 98 C GLY A 7 4.933 -11.040 -1.035 1.00 12.12 C ATOM 99 O GLY A 7 5.725 -10.175 -0.660 1.00 31.02 O ATOM 0 H GLY A 7 2.494 -13.085 -0.464 1.00 72.52 H new ATOM 0 HA2 GLY A 7 4.042 -11.257 0.898 1.00 4.24 H new ATOM 0 HA3 GLY A 7 4.613 -12.759 0.199 1.00 4.24 H new ATOM 103 N LYS A 8 4.750 -11.345 -2.315 1.00 33.41 N ATOM 104 CA LYS A 8 5.483 -10.667 -3.377 1.00 5.35 C ATOM 105 C LYS A 8 5.373 -9.152 -3.232 1.00 74.33 C ATOM 106 O LYS A 8 6.346 -8.428 -3.438 1.00 11.14 O ATOM 107 CB LYS A 8 4.956 -11.099 -4.746 1.00 73.23 C ATOM 108 CG LYS A 8 3.440 -11.146 -4.827 1.00 33.41 C ATOM 109 CD LYS A 8 2.960 -11.241 -6.266 1.00 24.43 C ATOM 110 CE LYS A 8 3.207 -9.945 -7.022 1.00 62.11 C ATOM 111 NZ LYS A 8 2.584 -8.777 -6.340 1.00 33.52 N1+ ATOM 0 H LYS A 8 4.099 -12.059 -2.642 1.00 33.41 H new ATOM 0 HA LYS A 8 6.533 -10.947 -3.295 1.00 5.35 H new ATOM 0 HB2 LYS A 8 5.331 -10.411 -5.504 1.00 73.23 H new ATOM 0 HB3 LYS A 8 5.355 -12.085 -4.985 1.00 73.23 H new ATOM 0 HG2 LYS A 8 3.071 -12.002 -4.262 1.00 33.41 H new ATOM 0 HG3 LYS A 8 3.022 -10.253 -4.361 1.00 33.41 H new ATOM 0 HD2 LYS A 8 3.474 -12.060 -6.769 1.00 24.43 H new ATOM 0 HD3 LYS A 8 1.896 -11.475 -6.281 1.00 24.43 H new ATOM 0 HE2 LYS A 8 4.280 -9.779 -7.118 1.00 62.11 H new ATOM 0 HE3 LYS A 8 2.806 -10.032 -8.032 1.00 62.11 H new ATOM 0 HZ1 LYS A 8 2.226 -8.109 -7.052 1.00 33.52 H new ATOM 0 HZ2 LYS A 8 1.796 -9.103 -5.744 1.00 33.52 H new ATOM 0 HZ3 LYS A 8 3.294 -8.302 -5.746 1.00 33.52 H new ATOM 125 N GLU A 9 4.181 -8.682 -2.877 1.00 2.33 N ATOM 126 CA GLU A 9 3.945 -7.253 -2.705 1.00 23.13 C ATOM 127 C GLU A 9 4.406 -6.474 -3.933 1.00 52.32 C ATOM 128 O GLU A 9 5.549 -6.024 -4.004 1.00 73.11 O ATOM 129 CB GLU A 9 4.672 -6.740 -1.460 1.00 12.13 C ATOM 130 CG GLU A 9 3.765 -6.570 -0.253 1.00 11.25 C ATOM 131 CD GLU A 9 4.386 -5.705 0.827 1.00 65.10 C ATOM 132 OE1 GLU A 9 4.674 -4.522 0.548 1.00 32.44 O ATOM 133 OE2 GLU A 9 4.585 -6.212 1.951 1.00 63.00 O ATOM 0 H GLU A 9 3.365 -9.269 -2.703 1.00 2.33 H new ATOM 0 HA GLU A 9 2.873 -7.100 -2.580 1.00 23.13 H new ATOM 0 HB2 GLU A 9 5.474 -7.433 -1.206 1.00 12.13 H new ATOM 0 HB3 GLU A 9 5.139 -5.783 -1.691 1.00 12.13 H new ATOM 0 HG2 GLU A 9 2.822 -6.126 -0.572 1.00 11.25 H new ATOM 0 HG3 GLU A 9 3.531 -7.550 0.162 1.00 11.25 H new ATOM 140 N GLY A 10 3.506 -6.319 -4.900 1.00 42.50 N ATOM 141 CA GLY A 10 3.838 -5.594 -6.113 1.00 64.40 C ATOM 142 C GLY A 10 2.655 -4.832 -6.675 1.00 42.15 C ATOM 143 O GLY A 10 2.770 -3.653 -7.012 1.00 43.02 O ATOM 0 H GLY A 10 2.554 -6.682 -4.865 1.00 42.50 H new ATOM 0 HA2 GLY A 10 4.650 -4.897 -5.905 1.00 64.40 H new ATOM 0 HA3 GLY A 10 4.204 -6.295 -6.863 1.00 64.40 H new ATOM 147 N HIS A 11 1.514 -5.506 -6.779 1.00 41.25 N ATOM 148 CA HIS A 11 0.304 -4.884 -7.307 1.00 24.14 C ATOM 149 C HIS A 11 -0.590 -4.390 -6.174 1.00 13.02 C ATOM 150 O HIS A 11 -0.213 -4.445 -5.004 1.00 24.21 O ATOM 151 CB HIS A 11 -0.463 -5.874 -8.183 1.00 62.41 C ATOM 152 CG HIS A 11 -0.775 -7.167 -7.494 1.00 71.12 C ATOM 153 ND1 HIS A 11 -0.048 -8.321 -7.694 1.00 23.30 N ATOM 154 CD2 HIS A 11 -1.742 -7.483 -6.602 1.00 34.53 C ATOM 155 CE1 HIS A 11 -0.555 -9.292 -6.956 1.00 20.24 C ATOM 156 NE2 HIS A 11 -1.584 -8.810 -6.283 1.00 11.32 N ATOM 0 H HIS A 11 1.402 -6.482 -6.505 1.00 41.25 H new ATOM 0 HA HIS A 11 0.599 -4.028 -7.913 1.00 24.14 H new ATOM 0 HB2 HIS A 11 -1.395 -5.412 -8.509 1.00 62.41 H new ATOM 0 HB3 HIS A 11 0.121 -6.081 -9.080 1.00 62.41 H new ATOM 0 HD1 HIS A 11 0.756 -8.411 -8.315 1.00 23.30 H new ATOM 0 HD2 HIS A 11 -2.497 -6.816 -6.213 1.00 34.53 H new ATOM 0 HE1 HIS A 11 -0.190 -10.307 -6.911 1.00 20.24 H new ATOM 164 N GLN A 12 -1.776 -3.907 -6.531 1.00 10.05 N ATOM 165 CA GLN A 12 -2.723 -3.402 -5.543 1.00 41.14 C ATOM 166 C GLN A 12 -3.758 -4.464 -5.188 1.00 62.34 C ATOM 167 O GLN A 12 -4.167 -5.254 -6.039 1.00 33.13 O ATOM 168 CB GLN A 12 -3.422 -2.148 -6.071 1.00 72.04 C ATOM 169 CG GLN A 12 -4.636 -1.739 -5.253 1.00 53.54 C ATOM 170 CD GLN A 12 -4.859 -0.239 -5.250 1.00 71.03 C ATOM 171 OE1 GLN A 12 -4.932 0.392 -6.305 1.00 64.34 O ATOM 172 NE2 GLN A 12 -4.969 0.341 -4.061 1.00 34.12 N ATOM 0 H GLN A 12 -2.104 -3.855 -7.495 1.00 10.05 H new ATOM 0 HA GLN A 12 -2.167 -3.147 -4.641 1.00 41.14 H new ATOM 0 HB2 GLN A 12 -2.709 -1.323 -6.085 1.00 72.04 H new ATOM 0 HB3 GLN A 12 -3.730 -2.321 -7.102 1.00 72.04 H new ATOM 0 HG2 GLN A 12 -5.522 -2.233 -5.652 1.00 53.54 H new ATOM 0 HG3 GLN A 12 -4.512 -2.086 -4.227 1.00 53.54 H new ATOM 0 HE21 GLN A 12 -4.902 -0.220 -3.212 1.00 34.12 H new ATOM 0 HE22 GLN A 12 -5.120 1.348 -3.997 1.00 34.12 H new ATOM 181 N MET A 13 -4.176 -4.478 -3.927 1.00 52.40 N ATOM 182 CA MET A 13 -5.164 -5.443 -3.460 1.00 74.22 C ATOM 183 C MET A 13 -6.448 -5.347 -4.279 1.00 64.14 C ATOM 184 O MET A 13 -7.049 -6.362 -4.632 1.00 43.14 O ATOM 185 CB MET A 13 -5.473 -5.214 -1.979 1.00 64.23 C ATOM 186 CG MET A 13 -6.001 -3.821 -1.677 1.00 21.42 C ATOM 187 SD MET A 13 -6.058 -3.469 0.091 1.00 53.04 S ATOM 188 CE MET A 13 -7.313 -2.191 0.140 1.00 25.35 C ATOM 0 H MET A 13 -3.846 -3.832 -3.210 1.00 52.40 H new ATOM 0 HA MET A 13 -4.746 -6.442 -3.587 1.00 74.22 H new ATOM 0 HB2 MET A 13 -6.206 -5.951 -1.651 1.00 64.23 H new ATOM 0 HB3 MET A 13 -4.568 -5.385 -1.397 1.00 64.23 H new ATOM 0 HG2 MET A 13 -5.370 -3.082 -2.171 1.00 21.42 H new ATOM 0 HG3 MET A 13 -7.001 -3.717 -2.097 1.00 21.42 H new ATOM 0 HE1 MET A 13 -7.463 -1.868 1.170 1.00 25.35 H new ATOM 0 HE2 MET A 13 -6.992 -1.342 -0.464 1.00 25.35 H new ATOM 0 HE3 MET A 13 -8.249 -2.585 -0.257 1.00 25.35 H new ATOM 198 N LYS A 14 -6.863 -4.121 -4.579 1.00 3.13 N ATOM 199 CA LYS A 14 -8.074 -3.891 -5.357 1.00 70.42 C ATOM 200 C LYS A 14 -7.987 -4.580 -6.715 1.00 64.14 C ATOM 201 O LYS A 14 -8.987 -5.069 -7.239 1.00 75.44 O ATOM 202 CB LYS A 14 -8.305 -2.391 -5.548 1.00 53.35 C ATOM 203 CG LYS A 14 -9.737 -2.037 -5.911 1.00 34.42 C ATOM 204 CD LYS A 14 -9.959 -2.078 -7.414 1.00 23.15 C ATOM 205 CE LYS A 14 -9.822 -0.696 -8.035 1.00 32.44 C ATOM 206 NZ LYS A 14 -11.020 0.150 -7.774 1.00 62.53 N1+ ATOM 0 H LYS A 14 -6.377 -3.270 -4.295 1.00 3.13 H new ATOM 0 HA LYS A 14 -8.915 -4.314 -4.808 1.00 70.42 H new ATOM 0 HB2 LYS A 14 -8.032 -1.870 -4.630 1.00 53.35 H new ATOM 0 HB3 LYS A 14 -7.640 -2.026 -6.331 1.00 53.35 H new ATOM 0 HG2 LYS A 14 -10.419 -2.733 -5.423 1.00 34.42 H new ATOM 0 HG3 LYS A 14 -9.973 -1.042 -5.535 1.00 34.42 H new ATOM 0 HD2 LYS A 14 -9.239 -2.757 -7.871 1.00 23.15 H new ATOM 0 HD3 LYS A 14 -10.951 -2.477 -7.626 1.00 23.15 H new ATOM 0 HE2 LYS A 14 -8.936 -0.204 -7.635 1.00 32.44 H new ATOM 0 HE3 LYS A 14 -9.674 -0.794 -9.110 1.00 32.44 H new ATOM 0 HZ1 LYS A 14 -10.934 1.045 -8.297 1.00 62.53 H new ATOM 0 HZ2 LYS A 14 -11.875 -0.353 -8.087 1.00 62.53 H new ATOM 0 HZ3 LYS A 14 -11.089 0.349 -6.756 1.00 62.53 H new ATOM 220 N ASP A 15 -6.784 -4.616 -7.279 1.00 53.31 N ATOM 221 CA ASP A 15 -6.566 -5.247 -8.575 1.00 70.24 C ATOM 222 C ASP A 15 -6.041 -6.669 -8.405 1.00 64.35 C ATOM 223 O ASP A 15 -5.749 -7.356 -9.385 1.00 71.11 O ATOM 224 CB ASP A 15 -5.583 -4.423 -9.409 1.00 33.30 C ATOM 225 CG ASP A 15 -5.689 -4.722 -10.891 1.00 73.15 C ATOM 226 OD1 ASP A 15 -6.645 -4.231 -11.529 1.00 64.32 O ATOM 227 OD2 ASP A 15 -4.817 -5.446 -11.414 1.00 44.13 O ATOM 0 H ASP A 15 -5.945 -4.216 -6.859 1.00 53.31 H new ATOM 0 HA ASP A 15 -7.523 -5.292 -9.095 1.00 70.24 H new ATOM 0 HB2 ASP A 15 -5.769 -3.362 -9.241 1.00 33.30 H new ATOM 0 HB3 ASP A 15 -4.566 -4.626 -9.072 1.00 33.30 H new ATOM 232 N CYS A 16 -5.921 -7.105 -7.156 1.00 2.01 N ATOM 233 CA CYS A 16 -5.429 -8.444 -6.856 1.00 70.33 C ATOM 234 C CYS A 16 -6.373 -9.507 -7.411 1.00 34.15 C ATOM 235 O CYS A 16 -7.586 -9.304 -7.476 1.00 13.24 O ATOM 236 CB CYS A 16 -5.270 -8.626 -5.345 1.00 42.35 C ATOM 237 SG CYS A 16 -4.580 -10.240 -4.859 1.00 44.11 S ATOM 0 H CYS A 16 -6.158 -6.550 -6.334 1.00 2.01 H new ATOM 0 HA CYS A 16 -4.456 -8.562 -7.333 1.00 70.33 H new ATOM 0 HB2 CYS A 16 -4.624 -7.836 -4.961 1.00 42.35 H new ATOM 0 HB3 CYS A 16 -6.243 -8.501 -4.870 1.00 42.35 H new ATOM 242 N THR A 17 -5.809 -10.643 -7.809 1.00 43.33 N ATOM 243 CA THR A 17 -6.599 -11.737 -8.359 1.00 23.43 C ATOM 244 C THR A 17 -7.773 -12.079 -7.448 1.00 42.15 C ATOM 245 O THR A 17 -8.867 -12.384 -7.921 1.00 13.51 O ATOM 246 CB THR A 17 -5.741 -13.000 -8.567 1.00 0.21 C ATOM 247 OG1 THR A 17 -5.394 -13.571 -7.300 1.00 52.23 O ATOM 248 CG2 THR A 17 -4.475 -12.672 -9.345 1.00 13.04 C ATOM 0 H THR A 17 -4.807 -10.829 -7.761 1.00 43.33 H new ATOM 0 HA THR A 17 -6.977 -11.400 -9.324 1.00 23.43 H new ATOM 0 HB THR A 17 -6.325 -13.719 -9.141 1.00 0.21 H new ATOM 0 HG1 THR A 17 -4.850 -14.374 -7.441 1.00 52.23 H new ATOM 0 HG21 THR A 17 -3.885 -13.579 -9.480 1.00 13.04 H new ATOM 0 HG22 THR A 17 -4.742 -12.265 -10.320 1.00 13.04 H new ATOM 0 HG23 THR A 17 -3.889 -11.937 -8.793 1.00 13.04 H new ATOM 256 N GLU A 18 -7.537 -12.025 -6.141 1.00 74.32 N ATOM 257 CA GLU A 18 -8.577 -12.330 -5.165 1.00 53.34 C ATOM 258 C GLU A 18 -9.712 -11.312 -5.244 1.00 4.23 C ATOM 259 O GLU A 18 -9.517 -10.183 -5.695 1.00 61.23 O ATOM 260 CB GLU A 18 -7.991 -12.349 -3.752 1.00 35.10 C ATOM 261 CG GLU A 18 -7.522 -13.724 -3.307 1.00 3.34 C ATOM 262 CD GLU A 18 -8.616 -14.770 -3.393 1.00 23.34 C ATOM 263 OE1 GLU A 18 -9.804 -14.387 -3.379 1.00 34.44 O ATOM 264 OE2 GLU A 18 -8.284 -15.971 -3.474 1.00 24.23 O ATOM 0 H GLU A 18 -6.636 -11.773 -5.734 1.00 74.32 H new ATOM 0 HA GLU A 18 -8.980 -13.316 -5.396 1.00 53.34 H new ATOM 0 HB2 GLU A 18 -7.151 -11.655 -3.706 1.00 35.10 H new ATOM 0 HB3 GLU A 18 -8.743 -11.986 -3.051 1.00 35.10 H new ATOM 0 HG2 GLU A 18 -6.679 -14.034 -3.925 1.00 3.34 H new ATOM 0 HG3 GLU A 18 -7.160 -13.666 -2.280 1.00 3.34 H new ATOM 271 N ARG A 19 -10.896 -11.720 -4.801 1.00 54.12 N ATOM 272 CA ARG A 19 -12.063 -10.845 -4.823 1.00 24.25 C ATOM 273 C ARG A 19 -11.798 -9.567 -4.033 1.00 3.41 C ATOM 274 O ARG A 19 -12.501 -8.569 -4.194 1.00 34.45 O ATOM 275 CB ARG A 19 -13.281 -11.570 -4.247 1.00 3.22 C ATOM 276 CG ARG A 19 -14.603 -11.094 -4.826 1.00 43.43 C ATOM 277 CD ARG A 19 -15.664 -12.180 -4.759 1.00 33.34 C ATOM 278 NE ARG A 19 -16.947 -11.726 -5.290 1.00 22.44 N ATOM 279 CZ ARG A 19 -17.949 -12.545 -5.589 1.00 52.13 C ATOM 280 NH1 ARG A 19 -17.818 -13.852 -5.411 1.00 32.14 N ATOM 281 NH2 ARG A 19 -19.086 -12.056 -6.068 1.00 60.04 N ATOM 0 H ARG A 19 -11.073 -12.650 -4.422 1.00 54.12 H new ATOM 0 HA ARG A 19 -12.265 -10.576 -5.860 1.00 24.25 H new ATOM 0 HB2 ARG A 19 -13.177 -12.639 -4.431 1.00 3.22 H new ATOM 0 HB3 ARG A 19 -13.297 -11.433 -3.166 1.00 3.22 H new ATOM 0 HG2 ARG A 19 -14.945 -10.215 -4.279 1.00 43.43 H new ATOM 0 HG3 ARG A 19 -14.459 -10.789 -5.862 1.00 43.43 H new ATOM 0 HD2 ARG A 19 -15.327 -13.051 -5.321 1.00 33.34 H new ATOM 0 HD3 ARG A 19 -15.792 -12.498 -3.724 1.00 33.34 H new ATOM 0 HE ARG A 19 -17.081 -10.726 -5.439 1.00 22.44 H new ATOM 0 HH11 ARG A 19 -16.946 -14.232 -5.043 1.00 32.14 H new ATOM 0 HH12 ARG A 19 -18.590 -14.478 -5.642 1.00 32.14 H new ATOM 0 HH21 ARG A 19 -19.191 -11.051 -6.207 1.00 60.04 H new ATOM 0 HH22 ARG A 19 -19.855 -12.685 -6.298 1.00 60.04 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -2.326 -9.574 -4.525 1.00 61.54 ZN2+