USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 26 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -116:sc= -0.0175 (180deg=-0.692) USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.287 (180deg=-0.947) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -166:sc= -0.066 (180deg=-0.429) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00853) USER MOD Single : A 17 THR OG1 : rot -44:sc= 0.136 USER MOD Single : B 20 DT C7 :methyl -30:sc= 0 (180deg=-0.605) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.237 -10.254 6.109 1.00 0.00 N ATOM 2 CA LYS A 1 -5.293 -11.341 6.454 1.00 0.00 C ATOM 3 C LYS A 1 -3.868 -11.055 5.965 1.00 0.00 C ATOM 4 O LYS A 1 -2.936 -11.099 6.773 1.00 0.00 O ATOM 5 CB LYS A 1 -5.821 -12.740 6.055 1.00 0.00 C ATOM 6 CG LYS A 1 -5.991 -13.022 4.551 1.00 0.00 C ATOM 7 CD LYS A 1 -6.577 -14.416 4.301 1.00 0.00 C ATOM 8 CE LYS A 1 -6.572 -14.730 2.798 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.029 -16.110 2.518 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.186 -10.494 6.460 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.919 -9.366 6.548 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.270 -10.137 5.076 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.226 -11.364 7.542 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.142 -13.488 6.465 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.787 -12.888 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.643 -12.268 4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.025 -12.938 4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.995 -15.165 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.595 -14.465 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.217 -14.022 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.565 -14.594 2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.010 -16.280 1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.399 -16.787 2.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.999 -16.233 2.872 1.00 0.00 H new ATOM 25 N GLY A 2 -3.684 -10.787 4.668 1.00 0.00 N ATOM 26 CA GLY A 2 -2.422 -10.366 4.051 1.00 0.00 C ATOM 27 C GLY A 2 -2.235 -8.850 4.141 1.00 0.00 C ATOM 28 O GLY A 2 -2.425 -8.267 5.210 1.00 0.00 O ATOM 0 H GLY A 2 -4.443 -10.861 3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.589 -10.867 4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.405 -10.675 3.006 1.00 0.00 H new ATOM 32 N CYS A 3 -1.919 -8.215 3.010 1.00 0.00 N ATOM 33 CA CYS A 3 -1.876 -6.766 2.837 1.00 0.00 C ATOM 34 C CYS A 3 -3.192 -6.076 3.232 1.00 0.00 C ATOM 35 O CYS A 3 -4.264 -6.679 3.296 1.00 0.00 O ATOM 36 CB CYS A 3 -1.572 -6.452 1.368 1.00 0.00 C ATOM 37 SG CYS A 3 -0.899 -4.770 1.196 1.00 0.00 S ATOM 0 H CYS A 3 -1.677 -8.719 2.157 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.098 -6.382 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.858 -7.177 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.481 -6.548 0.775 1.00 0.00 H new ATOM 42 N TRP A 4 -3.117 -4.762 3.380 1.00 0.00 N ATOM 43 CA TRP A 4 -4.235 -3.838 3.579 1.00 0.00 C ATOM 44 C TRP A 4 -4.949 -3.473 2.269 1.00 0.00 C ATOM 45 O TRP A 4 -6.176 -3.340 2.261 1.00 0.00 O ATOM 46 CB TRP A 4 -3.636 -2.597 4.240 1.00 0.00 C ATOM 47 CG TRP A 4 -4.211 -1.260 3.942 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.483 -0.822 4.072 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.450 -0.144 3.434 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.555 0.491 3.637 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.321 0.957 3.227 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.095 0.010 3.107 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.853 2.162 2.690 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.625 1.210 2.582 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.492 2.295 2.367 1.00 0.00 C ATOM 0 H TRP A 4 -2.220 -4.277 3.364 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.003 -4.303 4.197 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.691 -2.743 5.319 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.579 -2.564 3.976 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.310 -1.402 4.454 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.412 1.044 3.621 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.410 -0.810 3.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.534 2.984 2.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.578 1.309 2.336 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.116 3.221 1.958 1.00 0.00 H new ATOM 66 N LYS A 5 -4.193 -3.319 1.169 1.00 0.00 N ATOM 67 CA LYS A 5 -4.708 -2.830 -0.125 1.00 0.00 C ATOM 68 C LYS A 5 -4.462 -3.781 -1.291 1.00 0.00 C ATOM 69 O LYS A 5 -5.300 -3.863 -2.194 1.00 0.00 O ATOM 70 CB LYS A 5 -4.193 -1.398 -0.390 1.00 0.00 C ATOM 71 CG LYS A 5 -2.849 -1.216 -1.114 1.00 0.00 C ATOM 72 CD LYS A 5 -2.868 -1.313 -2.654 1.00 0.00 C ATOM 73 CE LYS A 5 -3.676 -0.217 -3.368 1.00 0.00 C ATOM 74 NZ LYS A 5 -5.077 -0.614 -3.637 1.00 0.00 N ATOM 0 H LYS A 5 -3.196 -3.532 1.151 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.795 -2.794 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.954 -0.876 -0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.121 -0.890 0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.445 -0.241 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.155 -1.966 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.841 -1.280 -3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.275 -2.284 -2.936 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.671 0.686 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.187 0.032 -4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.235 -0.655 -4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.259 -1.550 -3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.723 0.083 -3.215 1.00 0.00 H new ATOM 88 N CYS A 6 -3.321 -4.471 -1.284 1.00 0.00 N ATOM 89 CA CYS A 6 -2.856 -5.287 -2.398 1.00 0.00 C ATOM 90 C CYS A 6 -3.738 -6.543 -2.529 1.00 0.00 C ATOM 91 O CYS A 6 -4.387 -6.760 -3.549 1.00 0.00 O ATOM 92 CB CYS A 6 -1.356 -5.594 -2.190 1.00 0.00 C ATOM 93 SG CYS A 6 -0.378 -4.096 -1.822 1.00 0.00 S ATOM 0 H CYS A 6 -2.684 -4.476 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.948 -4.758 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.245 -6.306 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.959 -6.072 -3.086 1.00 0.00 H new ATOM 98 N GLY A 7 -3.838 -7.295 -1.430 1.00 0.00 N ATOM 99 CA GLY A 7 -4.723 -8.447 -1.237 1.00 0.00 C ATOM 100 C GLY A 7 -4.014 -9.798 -1.164 1.00 0.00 C ATOM 101 O GLY A 7 -4.601 -10.839 -1.461 1.00 0.00 O ATOM 0 H GLY A 7 -3.271 -7.105 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.290 -8.301 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.443 -8.475 -2.055 1.00 0.00 H new ATOM 105 N LYS A 8 -2.734 -9.777 -0.783 1.00 0.00 N ATOM 106 CA LYS A 8 -1.778 -10.890 -0.844 1.00 0.00 C ATOM 107 C LYS A 8 -0.979 -10.930 0.458 1.00 0.00 C ATOM 108 O LYS A 8 -0.766 -9.871 1.046 1.00 0.00 O ATOM 109 CB LYS A 8 -0.814 -10.657 -2.027 1.00 0.00 C ATOM 110 CG LYS A 8 -1.485 -10.205 -3.345 1.00 0.00 C ATOM 111 CD LYS A 8 -0.497 -9.882 -4.478 1.00 0.00 C ATOM 112 CE LYS A 8 0.066 -8.448 -4.470 1.00 0.00 C ATOM 113 NZ LYS A 8 0.910 -8.148 -3.287 1.00 0.00 N ATOM 0 H LYS A 8 -2.310 -8.932 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.308 -11.833 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.081 -9.905 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.266 -11.580 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.163 -10.989 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.093 -9.322 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.336 -10.582 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.995 -10.054 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.654 -8.292 -5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.763 -7.741 -4.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.529 -7.340 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.301 -7.915 -2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.492 -8.979 -3.056 1.00 0.00 H new ATOM 127 N GLU A 9 -0.498 -12.082 0.911 1.00 0.00 N ATOM 128 CA GLU A 9 0.433 -12.167 2.059 1.00 0.00 C ATOM 129 C GLU A 9 1.876 -11.724 1.706 1.00 0.00 C ATOM 130 O GLU A 9 2.846 -12.431 1.978 1.00 0.00 O ATOM 131 CB GLU A 9 0.433 -13.562 2.699 1.00 0.00 C ATOM 132 CG GLU A 9 -0.828 -13.993 3.453 1.00 0.00 C ATOM 133 CD GLU A 9 -0.533 -15.230 4.324 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.498 -15.917 4.118 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.311 -15.548 5.253 1.00 0.00 O ATOM 0 H GLU A 9 -0.734 -12.987 0.503 1.00 0.00 H new ATOM 0 HA GLU A 9 0.054 -11.457 2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.621 -14.293 1.913 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.273 -13.615 3.391 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.183 -13.175 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.624 -14.220 2.744 1.00 0.00 H new ATOM 142 N GLY A 10 2.035 -10.557 1.072 1.00 0.00 N ATOM 143 CA GLY A 10 3.344 -10.003 0.718 1.00 0.00 C ATOM 144 C GLY A 10 3.945 -9.144 1.830 1.00 0.00 C ATOM 145 O GLY A 10 5.150 -9.225 2.076 1.00 0.00 O ATOM 0 H GLY A 10 1.253 -9.967 0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.028 -10.819 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.246 -9.402 -0.186 1.00 0.00 H new ATOM 149 N HIS A 11 3.108 -8.323 2.483 1.00 0.00 N ATOM 150 CA HIS A 11 3.506 -7.336 3.490 1.00 0.00 C ATOM 151 C HIS A 11 2.278 -6.762 4.241 1.00 0.00 C ATOM 152 O HIS A 11 1.147 -7.163 3.971 1.00 0.00 O ATOM 153 CB HIS A 11 4.286 -6.214 2.776 1.00 0.00 C ATOM 154 CG HIS A 11 3.577 -5.605 1.589 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.056 -5.460 0.309 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.375 -4.968 1.627 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.154 -4.765 -0.403 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.056 -4.502 0.335 1.00 0.00 N ATOM 0 H HIS A 11 2.102 -8.331 2.316 1.00 0.00 H new ATOM 0 HA HIS A 11 4.135 -7.814 4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.501 -5.425 3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.245 -6.612 2.444 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.945 -5.819 -0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.763 -4.840 2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.290 -4.458 -1.429 1.00 0.00 H new ATOM 166 N GLN A 12 2.490 -5.784 5.127 1.00 0.00 N ATOM 167 CA GLN A 12 1.496 -4.955 5.837 1.00 0.00 C ATOM 168 C GLN A 12 1.783 -3.461 5.622 1.00 0.00 C ATOM 169 O GLN A 12 2.730 -3.104 4.928 1.00 0.00 O ATOM 170 CB GLN A 12 1.496 -5.441 7.298 1.00 0.00 C ATOM 171 CG GLN A 12 0.477 -4.773 8.229 1.00 0.00 C ATOM 172 CD GLN A 12 0.299 -5.542 9.529 1.00 0.00 C ATOM 173 OE1 GLN A 12 -0.704 -6.205 9.763 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.251 -5.506 10.428 1.00 0.00 N ATOM 0 H GLN A 12 3.440 -5.526 5.392 1.00 0.00 H new ATOM 0 HA GLN A 12 0.483 -5.067 5.451 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.313 -6.515 7.303 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.492 -5.286 7.712 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.802 -3.757 8.451 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.483 -4.697 7.719 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.095 -4.961 10.255 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.148 -6.023 11.301 1.00 0.00 H new ATOM 183 N MET A 13 0.923 -2.568 6.123 1.00 0.00 N ATOM 184 CA MET A 13 0.782 -1.180 5.645 1.00 0.00 C ATOM 185 C MET A 13 2.076 -0.382 5.662 1.00 0.00 C ATOM 186 O MET A 13 2.273 0.423 4.762 1.00 0.00 O ATOM 187 CB MET A 13 -0.306 -0.424 6.415 1.00 0.00 C ATOM 188 CG MET A 13 -1.557 -1.264 6.613 1.00 0.00 C ATOM 189 SD MET A 13 -1.611 -2.112 8.206 1.00 0.00 S ATOM 190 CE MET A 13 -3.225 -2.913 8.066 1.00 0.00 C ATOM 0 H MET A 13 0.289 -2.791 6.890 1.00 0.00 H new ATOM 0 HA MET A 13 0.487 -1.276 4.600 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.083 -0.120 7.387 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.564 0.487 5.876 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.434 -0.623 6.522 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.619 -2.003 5.815 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.538 -3.275 9.045 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.956 -2.195 7.694 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.156 -3.752 7.374 1.00 0.00 H new ATOM 200 N LYS A 14 2.943 -0.653 6.636 1.00 0.00 N ATOM 201 CA LYS A 14 4.271 -0.050 6.775 1.00 0.00 C ATOM 202 C LYS A 14 5.213 -0.396 5.621 1.00 0.00 C ATOM 203 O LYS A 14 5.996 0.442 5.199 1.00 0.00 O ATOM 204 CB LYS A 14 4.858 -0.515 8.117 1.00 0.00 C ATOM 205 CG LYS A 14 4.309 0.335 9.282 1.00 0.00 C ATOM 206 CD LYS A 14 4.053 -0.476 10.559 1.00 0.00 C ATOM 207 CE LYS A 14 2.853 -1.427 10.455 1.00 0.00 C ATOM 208 NZ LYS A 14 1.553 -0.715 10.399 1.00 0.00 N ATOM 0 H LYS A 14 2.734 -1.322 7.377 1.00 0.00 H new ATOM 0 HA LYS A 14 4.165 1.035 6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.614 -1.565 8.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.945 -0.441 8.088 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.016 1.134 9.504 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.379 0.810 8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.945 -1.056 10.796 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.890 0.211 11.389 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.962 -2.044 9.563 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.855 -2.101 11.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.777 -1.408 10.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.461 -0.094 11.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.507 -0.143 9.532 1.00 0.00 H new ATOM 222 N ASP A 15 5.116 -1.616 5.096 1.00 0.00 N ATOM 223 CA ASP A 15 5.904 -2.059 3.942 1.00 0.00 C ATOM 224 C ASP A 15 5.189 -1.802 2.605 1.00 0.00 C ATOM 225 O ASP A 15 5.846 -1.726 1.566 1.00 0.00 O ATOM 226 CB ASP A 15 6.205 -3.547 4.113 1.00 0.00 C ATOM 227 CG ASP A 15 7.611 -3.789 4.657 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.552 -3.843 3.825 1.00 0.00 O ATOM 229 OD2 ASP A 15 7.792 -3.932 5.887 1.00 0.00 O ATOM 0 H ASP A 15 4.486 -2.331 5.460 1.00 0.00 H new ATOM 0 HA ASP A 15 6.827 -1.481 3.908 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.474 -3.989 4.790 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.096 -4.051 3.153 1.00 0.00 H new ATOM 234 N CYS A 16 3.862 -1.681 2.652 1.00 0.00 N ATOM 235 CA CYS A 16 2.975 -1.400 1.534 1.00 0.00 C ATOM 236 C CYS A 16 3.014 0.093 1.164 1.00 0.00 C ATOM 237 O CYS A 16 3.681 0.514 0.223 1.00 0.00 O ATOM 238 CB CYS A 16 1.573 -1.886 1.931 1.00 0.00 C ATOM 239 SG CYS A 16 0.428 -1.885 0.539 1.00 0.00 S ATOM 0 H CYS A 16 3.351 -1.784 3.529 1.00 0.00 H new ATOM 0 HA CYS A 16 3.292 -1.927 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.643 -2.894 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.180 -1.247 2.722 1.00 0.00 H new ATOM 244 N THR A 17 2.304 0.891 1.967 1.00 0.00 N ATOM 245 CA THR A 17 1.918 2.298 1.777 1.00 0.00 C ATOM 246 C THR A 17 1.090 2.593 0.521 1.00 0.00 C ATOM 247 O THR A 17 0.946 3.750 0.160 1.00 0.00 O ATOM 248 CB THR A 17 3.074 3.301 1.992 1.00 0.00 C ATOM 249 OG1 THR A 17 3.841 3.537 0.845 1.00 0.00 O ATOM 250 CG2 THR A 17 4.068 2.852 3.045 1.00 0.00 C ATOM 0 H THR A 17 1.949 0.535 2.855 1.00 0.00 H new ATOM 0 HA THR A 17 1.219 2.469 2.596 1.00 0.00 H new ATOM 0 HB THR A 17 2.545 4.203 2.299 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.028 2.686 0.396 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.854 3.601 3.147 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.557 2.731 4.000 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.510 1.901 2.747 1.00 0.00 H new ATOM 258 N GLU A 18 0.481 1.606 -0.154 1.00 0.00 N ATOM 259 CA GLU A 18 0.087 1.772 -1.567 1.00 0.00 C ATOM 260 C GLU A 18 -1.327 2.342 -1.873 1.00 0.00 C ATOM 261 O GLU A 18 -1.779 2.254 -3.019 1.00 0.00 O ATOM 262 CB GLU A 18 0.285 0.452 -2.333 1.00 0.00 C ATOM 263 CG GLU A 18 1.730 0.000 -2.484 1.00 0.00 C ATOM 264 CD GLU A 18 2.593 0.875 -3.405 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.133 1.894 -3.973 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.749 0.490 -3.698 1.00 0.00 O ATOM 0 H GLU A 18 0.252 0.696 0.246 1.00 0.00 H new ATOM 0 HA GLU A 18 0.758 2.560 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.273 -0.333 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.151 0.558 -3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.191 -0.026 -1.497 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.737 -1.021 -2.867 1.00 0.00 H new ATOM 273 N ARG A 19 -2.042 2.932 -0.902 1.00 0.00 N ATOM 274 CA ARG A 19 -3.435 3.417 -0.960 1.00 0.00 C ATOM 275 C ARG A 19 -4.517 2.327 -1.085 1.00 0.00 C ATOM 276 O ARG A 19 -5.231 2.243 -2.114 1.00 0.00 O ATOM 277 CB ARG A 19 -3.579 4.493 -2.055 1.00 0.00 C ATOM 278 CG ARG A 19 -4.870 5.305 -1.929 1.00 0.00 C ATOM 279 CD ARG A 19 -5.561 5.524 -3.277 1.00 0.00 C ATOM 280 NE ARG A 19 -6.205 4.306 -3.787 1.00 0.00 N ATOM 281 CZ ARG A 19 -7.029 4.240 -4.815 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.286 5.264 -5.572 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.630 3.144 -5.147 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.726 1.604 -0.099 1.00 0.00 O ATOM 0 H ARG A 19 -1.631 3.096 0.017 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.628 3.857 0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.725 5.169 -2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.552 4.014 -3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.554 4.791 -1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.644 6.272 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.309 6.310 -3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.828 5.875 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.996 3.433 -3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.844 6.163 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.930 5.169 -6.357 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.473 2.293 -4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.261 3.131 -5.949 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 6.840 6.701 3.443 1.00 0.00 O ATOM 300 C5' DT B 20 8.171 6.932 2.986 1.00 0.00 C ATOM 301 C4' DT B 20 8.741 5.810 2.092 1.00 0.00 C ATOM 302 O4' DT B 20 9.149 4.690 2.858 1.00 0.00 O ATOM 303 C3' DT B 20 7.811 5.269 0.988 1.00 0.00 C ATOM 304 O3' DT B 20 8.384 5.495 -0.295 1.00 0.00 O ATOM 305 C2' DT B 20 7.756 3.768 1.260 1.00 0.00 C ATOM 306 C1' DT B 20 9.048 3.538 2.034 1.00 0.00 C ATOM 307 N1 DT B 20 9.044 2.274 2.822 1.00 0.00 N ATOM 308 C2 DT B 20 9.508 1.105 2.201 1.00 0.00 C ATOM 309 O2 DT B 20 9.767 1.026 0.999 1.00 0.00 O ATOM 310 N3 DT B 20 9.686 0.002 3.005 1.00 0.00 N ATOM 311 C4 DT B 20 9.511 -0.024 4.372 1.00 0.00 C ATOM 312 O4 DT B 20 9.822 -1.044 4.987 1.00 0.00 O ATOM 313 C5 DT B 20 8.978 1.202 4.953 1.00 0.00 C ATOM 314 C7 DT B 20 8.718 1.304 6.448 1.00 0.00 C ATOM 315 C6 DT B 20 8.735 2.281 4.166 1.00 0.00 C ATOM 0 H5' DT B 20 8.823 7.057 3.851 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.194 7.870 2.431 1.00 0.00 H new ATOM 0 H4' DT B 20 9.573 6.314 1.601 1.00 0.00 H new ATOM 0 H3' DT B 20 6.832 5.747 0.995 1.00 0.00 H new ATOM 0 H2' DT B 20 6.877 3.491 1.842 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.724 3.187 0.338 1.00 0.00 H new ATOM 0 HO5' DT B 20 6.551 7.452 4.002 1.00 0.00 H new ATOM 0 H1' DT B 20 9.905 3.413 1.373 1.00 0.00 H new ATOM 0 H3 DT B 20 9.971 -0.867 2.552 1.00 0.00 H new ATOM 0 H71 DT B 20 8.466 0.319 6.841 1.00 0.00 H new ATOM 0 H72 DT B 20 9.612 1.677 6.948 1.00 0.00 H new ATOM 0 H73 DT B 20 7.890 1.989 6.627 1.00 0.00 H new ATOM 0 H6 DT B 20 8.290 3.164 4.602 1.00 0.00 H new ATOM 329 P DA B 21 8.158 6.872 -1.060 1.00 0.00 P ATOM 330 OP1 DA B 21 9.209 7.022 -2.092 1.00 0.00 O ATOM 331 OP2 DA B 21 7.933 7.952 -0.081 1.00 0.00 O ATOM 332 O5' DA B 21 6.786 6.649 -1.805 1.00 0.00 O ATOM 333 C5' DA B 21 6.291 7.630 -2.698 1.00 0.00 C ATOM 334 C4' DA B 21 5.139 7.097 -3.542 1.00 0.00 C ATOM 335 O4' DA B 21 5.586 5.962 -4.292 1.00 0.00 O ATOM 336 C3' DA B 21 3.885 6.722 -2.741 1.00 0.00 C ATOM 337 O3' DA B 21 2.924 7.781 -2.690 1.00 0.00 O ATOM 338 C2' DA B 21 3.389 5.559 -3.597 1.00 0.00 C ATOM 339 C1' DA B 21 4.667 4.893 -4.132 1.00 0.00 C ATOM 340 N9 DA B 21 5.208 3.863 -3.199 1.00 0.00 N ATOM 341 C8 DA B 21 4.689 3.504 -1.980 1.00 0.00 C ATOM 342 N7 DA B 21 5.334 2.543 -1.379 1.00 0.00 N ATOM 343 C5 DA B 21 6.340 2.214 -2.283 1.00 0.00 C ATOM 344 C6 DA B 21 7.376 1.252 -2.288 1.00 0.00 C ATOM 345 N6 DA B 21 7.617 0.388 -1.320 1.00 0.00 N ATOM 346 N1 DA B 21 8.233 1.166 -3.305 1.00 0.00 N ATOM 347 C2 DA B 21 8.047 1.986 -4.332 1.00 0.00 C ATOM 348 N3 DA B 21 7.097 2.908 -4.503 1.00 0.00 N ATOM 349 C4 DA B 21 6.273 2.998 -3.409 1.00 0.00 C ATOM 0 H5' DA B 21 7.096 7.966 -3.352 1.00 0.00 H new ATOM 0 H5'' DA B 21 5.956 8.500 -2.133 1.00 0.00 H new ATOM 0 H4' DA B 21 4.841 7.914 -4.198 1.00 0.00 H new ATOM 0 H3' DA B 21 4.065 6.498 -1.690 1.00 0.00 H new ATOM 0 H2' DA B 21 2.795 4.860 -3.009 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.755 5.909 -4.411 1.00 0.00 H new ATOM 0 H1' DA B 21 4.474 4.357 -5.061 1.00 0.00 H new ATOM 0 H8 DA B 21 3.818 3.979 -1.553 1.00 0.00 H new ATOM 0 H61 DA B 21 8.389 -0.273 -1.407 1.00 0.00 H new ATOM 0 H62 DA B 21 7.032 0.382 -0.485 1.00 0.00 H new ATOM 0 H2 DA B 21 8.760 1.895 -5.138 1.00 0.00 H new ATOM 361 P DC B 22 2.887 8.851 -1.483 1.00 0.00 P ATOM 362 OP1 DC B 22 2.806 10.203 -2.078 1.00 0.00 O ATOM 363 OP2 DC B 22 3.990 8.604 -0.532 1.00 0.00 O ATOM 364 O5' DC B 22 1.519 8.572 -0.713 1.00 0.00 O ATOM 365 C5' DC B 22 0.872 9.603 0.029 1.00 0.00 C ATOM 366 C4' DC B 22 -0.244 9.126 0.975 1.00 0.00 C ATOM 367 O4' DC B 22 -1.466 8.900 0.293 1.00 0.00 O ATOM 368 C3' DC B 22 0.075 7.836 1.741 1.00 0.00 C ATOM 369 O3' DC B 22 0.280 8.006 3.152 1.00 0.00 O ATOM 370 C2' DC B 22 -1.001 6.850 1.255 1.00 0.00 C ATOM 371 C1' DC B 22 -1.602 7.524 -0.008 1.00 0.00 C ATOM 372 N1 DC B 22 -1.026 7.201 -1.365 1.00 0.00 N ATOM 373 C2 DC B 22 -1.381 7.976 -2.489 1.00 0.00 C ATOM 374 O2 DC B 22 -2.096 8.971 -2.423 1.00 0.00 O ATOM 375 N3 DC B 22 -0.985 7.613 -3.743 1.00 0.00 N ATOM 376 C4 DC B 22 -0.321 6.489 -3.893 1.00 0.00 C ATOM 377 N4 DC B 22 -0.017 6.157 -5.114 1.00 0.00 N ATOM 378 C5 DC B 22 0.003 5.630 -2.828 1.00 0.00 C ATOM 379 C6 DC B 22 -0.339 6.036 -1.585 1.00 0.00 C ATOM 0 H5' DC B 22 0.449 10.323 -0.672 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.623 10.132 0.616 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.329 9.948 1.685 1.00 0.00 H new ATOM 0 H3' DC B 22 1.061 7.425 1.525 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.570 5.877 1.019 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.762 6.685 2.018 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.613 7.145 -0.156 1.00 0.00 H new ATOM 0 H41 DC B 22 0.498 5.295 -5.295 1.00 0.00 H new ATOM 0 H42 DC B 22 -0.294 6.758 -5.890 1.00 0.00 H new ATOM 0 H5 DC B 22 0.503 4.688 -2.996 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.062 5.424 -0.740 1.00 0.00 H new ATOM 391 P DG B 23 -0.731 8.591 4.264 1.00 0.00 P ATOM 392 OP1 DG B 23 -1.856 9.281 3.610 1.00 0.00 O ATOM 393 OP2 DG B 23 0.066 9.426 5.185 1.00 0.00 O ATOM 394 O5' DG B 23 -1.351 7.414 5.161 1.00 0.00 O ATOM 395 C5' DG B 23 -2.491 6.687 4.729 1.00 0.00 C ATOM 396 C4' DG B 23 -2.293 5.164 4.621 1.00 0.00 C ATOM 397 O4' DG B 23 -0.980 4.872 4.181 1.00 0.00 O ATOM 398 C3' DG B 23 -2.513 4.372 5.914 1.00 0.00 C ATOM 399 O3' DG B 23 -3.862 3.963 6.160 1.00 0.00 O ATOM 400 C2' DG B 23 -1.612 3.152 5.697 1.00 0.00 C ATOM 401 C1' DG B 23 -0.525 3.642 4.714 1.00 0.00 C ATOM 402 N9 DG B 23 0.819 3.717 5.384 1.00 0.00 N ATOM 403 C8 DG B 23 1.355 2.793 6.245 1.00 0.00 C ATOM 404 N7 DG B 23 2.505 3.105 6.773 1.00 0.00 N ATOM 405 C5 DG B 23 2.827 4.309 6.133 1.00 0.00 C ATOM 406 C6 DG B 23 4.011 5.135 6.189 1.00 0.00 C ATOM 407 O6 DG B 23 5.050 5.004 6.846 1.00 0.00 O ATOM 408 N1 DG B 23 3.967 6.225 5.354 1.00 0.00 N ATOM 409 C2 DG B 23 2.921 6.501 4.549 1.00 0.00 C ATOM 410 N2 DG B 23 2.994 7.595 3.842 1.00 0.00 N ATOM 411 N3 DG B 23 1.826 5.763 4.441 1.00 0.00 N ATOM 412 C4 DG B 23 1.816 4.675 5.265 1.00 0.00 C ATOM 0 H5' DG B 23 -2.798 7.068 3.755 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.311 6.883 5.420 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.062 4.852 3.914 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.286 4.980 6.790 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.174 2.811 6.635 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.172 2.314 5.283 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.372 2.941 3.893 1.00 0.00 H new ATOM 0 H8 DG B 23 0.854 1.863 6.472 1.00 0.00 H new ATOM 0 H1 DG B 23 4.767 6.858 5.342 1.00 0.00 H new ATOM 0 H21 DG B 23 2.229 7.850 3.217 1.00 0.00 H new ATOM 0 H22 DG B 23 3.816 8.195 3.914 1.00 0.00 H new ATOM 424 P DC B 24 -5.042 5.001 6.506 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.512 5.999 7.467 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.206 4.188 6.918 1.00 0.00 O ATOM 427 O5' DC B 24 -5.348 5.729 5.109 1.00 0.00 O ATOM 428 C5' DC B 24 -6.604 6.324 4.763 1.00 0.00 C ATOM 429 C4' DC B 24 -6.986 6.127 3.268 1.00 0.00 C ATOM 430 O4' DC B 24 -6.814 7.282 2.448 1.00 0.00 O ATOM 431 C3' DC B 24 -6.150 5.029 2.587 1.00 0.00 C ATOM 432 O3' DC B 24 -6.878 4.273 1.616 1.00 0.00 O ATOM 433 C2' DC B 24 -5.060 5.888 1.923 1.00 0.00 C ATOM 434 C1' DC B 24 -5.979 6.942 1.345 1.00 0.00 C ATOM 435 N1 DC B 24 -5.420 8.163 0.689 1.00 0.00 N ATOM 436 C2 DC B 24 -4.770 9.171 1.424 1.00 0.00 C ATOM 437 O2 DC B 24 -4.653 9.145 2.650 1.00 0.00 O ATOM 438 N3 DC B 24 -4.268 10.263 0.799 1.00 0.00 N ATOM 439 C4 DC B 24 -4.411 10.381 -0.507 1.00 0.00 C ATOM 440 N4 DC B 24 -3.880 11.433 -1.058 1.00 0.00 N ATOM 441 C5 DC B 24 -5.176 9.466 -1.277 1.00 0.00 C ATOM 442 C6 DC B 24 -5.679 8.383 -0.644 1.00 0.00 C ATOM 0 H5' DC B 24 -6.566 7.391 4.984 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.386 5.896 5.390 1.00 0.00 H new ATOM 0 H4' DC B 24 -8.043 5.868 3.333 1.00 0.00 H new ATOM 0 H3' DC B 24 -5.795 4.263 3.276 1.00 0.00 H new ATOM 0 H2' DC B 24 -4.339 6.291 2.634 1.00 0.00 H new ATOM 0 H2'' DC B 24 -4.493 5.350 1.164 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.461 6.504 0.471 1.00 0.00 H new ATOM 0 H41 DC B 24 -3.959 11.576 -2.065 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.384 12.114 -0.483 1.00 0.00 H new ATOM 0 H5 DC B 24 -5.350 9.629 -2.330 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.292 7.682 -1.191 1.00 0.00 H new ATOM 454 P DC B 25 -8.167 3.406 2.015 1.00 0.00 P ATOM 455 OP1 DC B 25 -8.160 3.188 3.481 1.00 0.00 O ATOM 456 OP2 DC B 25 -8.260 2.237 1.114 1.00 0.00 O ATOM 457 O5' DC B 25 -9.381 4.413 1.693 1.00 0.00 O ATOM 458 C5' DC B 25 -10.213 4.260 0.544 1.00 0.00 C ATOM 459 C4' DC B 25 -10.445 5.578 -0.205 1.00 0.00 C ATOM 460 O4' DC B 25 -10.944 6.588 0.660 1.00 0.00 O ATOM 461 C3' DC B 25 -9.191 6.153 -0.895 1.00 0.00 C ATOM 462 O3' DC B 25 -9.280 6.038 -2.310 1.00 0.00 O ATOM 463 C2' DC B 25 -9.229 7.627 -0.489 1.00 0.00 C ATOM 464 C1' DC B 25 -10.650 7.822 0.029 1.00 0.00 C ATOM 465 N1 DC B 25 -10.712 9.068 0.847 1.00 0.00 N ATOM 466 C2 DC B 25 -10.668 9.069 2.257 1.00 0.00 C ATOM 467 O2 DC B 25 -10.515 8.045 2.932 1.00 0.00 O ATOM 468 N3 DC B 25 -10.731 10.236 2.948 1.00 0.00 N ATOM 469 C4 DC B 25 -10.829 11.357 2.276 1.00 0.00 C ATOM 470 N4 DC B 25 -10.878 12.448 2.986 1.00 0.00 N ATOM 471 C5 DC B 25 -10.752 11.438 0.864 1.00 0.00 C ATOM 472 C6 DC B 25 -10.696 10.269 0.180 1.00 0.00 C ATOM 0 H5' DC B 25 -11.175 3.848 0.850 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.758 3.538 -0.134 1.00 0.00 H new ATOM 0 H4' DC B 25 -11.170 5.312 -0.974 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.276 5.635 -0.608 1.00 0.00 H new ATOM 0 H2' DC B 25 -8.489 7.850 0.279 1.00 0.00 H new ATOM 0 H2'' DC B 25 -9.018 8.281 -1.335 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.472 6.412 -2.720 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.426 8.008 -0.714 1.00 0.00 H new ATOM 0 H41 DC B 25 -10.954 13.354 2.524 1.00 0.00 H new ATOM 0 H42 DC B 25 -10.840 12.396 4.004 1.00 0.00 H new ATOM 0 H5 DC B 25 -10.738 12.390 0.354 1.00 0.00 H new ATOM 0 H6 DC B 25 -10.638 10.282 -0.898 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.285 -3.741 -0.011 1.00 0.00 ZN