USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, 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 Single : A 1 LYS N :NH3+ -138:sc= 0 (180deg=-0.983) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.0866) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.382 (180deg=-0.66) USER MOD Single : A 11 HIS : no HD1:sc= -2.88! K(o=-2.9!,f=-4) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -164:sc=-0.00514 (180deg=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0315 (180deg=-0.428) USER MOD Single : A 17 THR OG1 : rot -42:sc= 0.695 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 23:sc= 0.00271 USER MOD Single : B 25 DC O3' : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.768 -11.685 4.797 1.00 0.00 N ATOM 2 CA LYS A 1 -5.535 -11.853 5.601 1.00 0.00 C ATOM 3 C LYS A 1 -4.294 -11.731 4.714 1.00 0.00 C ATOM 4 O LYS A 1 -4.069 -12.558 3.827 1.00 0.00 O ATOM 5 CB LYS A 1 -5.525 -13.167 6.408 1.00 0.00 C ATOM 6 CG LYS A 1 -6.267 -13.093 7.753 1.00 0.00 C ATOM 7 CD LYS A 1 -7.795 -13.015 7.654 1.00 0.00 C ATOM 8 CE LYS A 1 -8.401 -13.036 9.056 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.539 -14.404 9.602 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.445 -11.092 5.319 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.533 -11.228 3.893 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.193 -12.616 4.614 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.517 -11.047 6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.974 -13.954 5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.491 -13.457 6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.002 -13.969 8.344 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.910 -12.220 8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.090 -12.104 7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.175 -13.853 7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.777 -12.444 9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.381 -12.560 9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.955 -14.357 10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.157 -14.965 8.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.602 -14.853 9.655 1.00 0.00 H new ATOM 25 N GLY A 2 -3.498 -10.683 4.963 1.00 0.00 N ATOM 26 CA GLY A 2 -2.259 -10.370 4.238 1.00 0.00 C ATOM 27 C GLY A 2 -1.958 -8.865 4.260 1.00 0.00 C ATOM 28 O GLY A 2 -1.831 -8.274 5.338 1.00 0.00 O ATOM 0 H GLY A 2 -3.705 -10.007 5.699 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.427 -10.915 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.345 -10.710 3.206 1.00 0.00 H new ATOM 32 N CYS A 3 -1.878 -8.251 3.080 1.00 0.00 N ATOM 33 CA CYS A 3 -1.820 -6.805 2.864 1.00 0.00 C ATOM 34 C CYS A 3 -3.064 -6.096 3.444 1.00 0.00 C ATOM 35 O CYS A 3 -4.009 -6.691 3.972 1.00 0.00 O ATOM 36 CB CYS A 3 -1.692 -6.559 1.344 1.00 0.00 C ATOM 37 SG CYS A 3 -1.183 -4.859 0.908 1.00 0.00 S ATOM 0 H CYS A 3 -1.850 -8.774 2.205 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.959 -6.387 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.967 -7.261 0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.649 -6.774 0.869 1.00 0.00 H new ATOM 42 N TRP A 4 -3.059 -4.787 3.280 1.00 0.00 N ATOM 43 CA TRP A 4 -4.145 -3.870 3.598 1.00 0.00 C ATOM 44 C TRP A 4 -4.945 -3.490 2.343 1.00 0.00 C ATOM 45 O TRP A 4 -6.170 -3.588 2.344 1.00 0.00 O ATOM 46 CB TRP A 4 -3.495 -2.656 4.247 1.00 0.00 C ATOM 47 CG TRP A 4 -4.237 -1.380 4.191 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.509 -1.135 4.582 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.724 -0.152 3.637 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.829 0.165 4.246 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.780 0.790 3.611 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.475 0.228 3.109 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.636 2.028 3.000 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -2.314 1.485 2.524 1.00 0.00 C ATOM 55 CH2 TRP A 4 -3.395 2.381 2.440 1.00 0.00 C ATOM 0 H TRP A 4 -2.247 -4.302 2.897 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.867 -4.330 4.273 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.309 -2.893 5.295 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.523 -2.502 3.778 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.164 -1.839 5.074 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.727 0.606 4.443 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.640 -0.455 3.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.469 2.714 2.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.350 1.773 2.132 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.273 3.335 1.948 1.00 0.00 H new ATOM 66 N LYS A 5 -4.249 -3.096 1.264 1.00 0.00 N ATOM 67 CA LYS A 5 -4.861 -2.611 0.009 1.00 0.00 C ATOM 68 C LYS A 5 -4.734 -3.578 -1.169 1.00 0.00 C ATOM 69 O LYS A 5 -5.509 -3.475 -2.117 1.00 0.00 O ATOM 70 CB LYS A 5 -4.320 -1.205 -0.326 1.00 0.00 C ATOM 71 CG LYS A 5 -2.925 -1.160 -0.982 1.00 0.00 C ATOM 72 CD LYS A 5 -2.909 -1.262 -2.524 1.00 0.00 C ATOM 73 CE LYS A 5 -3.502 -0.018 -3.181 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.850 -0.229 -3.749 1.00 0.00 N ATOM 0 H LYS A 5 -3.229 -3.104 1.235 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.935 -2.548 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.029 -0.713 -0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.287 -0.621 0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.437 -0.230 -0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.326 -1.975 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.884 -1.401 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.472 -2.141 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.550 0.783 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.833 0.317 -3.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.331 0.687 -3.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.767 -0.682 -4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.402 -0.841 -3.115 1.00 0.00 H new ATOM 88 N CYS A 6 -3.761 -4.489 -1.135 1.00 0.00 N ATOM 89 CA CYS A 6 -3.427 -5.343 -2.277 1.00 0.00 C ATOM 90 C CYS A 6 -4.296 -6.608 -2.288 1.00 0.00 C ATOM 91 O CYS A 6 -5.108 -6.819 -3.187 1.00 0.00 O ATOM 92 CB CYS A 6 -1.917 -5.629 -2.277 1.00 0.00 C ATOM 93 SG CYS A 6 -1.006 -4.059 -2.251 1.00 0.00 S ATOM 0 H CYS A 6 -3.180 -4.656 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.654 -4.827 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.650 -6.232 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.645 -6.205 -3.161 1.00 0.00 H new ATOM 98 N GLY A 7 -4.155 -7.405 -1.233 1.00 0.00 N ATOM 99 CA GLY A 7 -4.914 -8.629 -0.986 1.00 0.00 C ATOM 100 C GLY A 7 -4.077 -9.910 -1.007 1.00 0.00 C ATOM 101 O GLY A 7 -4.530 -10.940 -1.511 1.00 0.00 O ATOM 0 H GLY A 7 -3.480 -7.208 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.406 -8.547 -0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.700 -8.712 -1.736 1.00 0.00 H new ATOM 105 N LYS A 8 -2.820 -9.827 -0.557 1.00 0.00 N ATOM 106 CA LYS A 8 -1.801 -10.889 -0.647 1.00 0.00 C ATOM 107 C LYS A 8 -0.906 -10.878 0.594 1.00 0.00 C ATOM 108 O LYS A 8 -0.631 -9.794 1.102 1.00 0.00 O ATOM 109 CB LYS A 8 -0.910 -10.679 -1.891 1.00 0.00 C ATOM 110 CG LYS A 8 -1.610 -10.162 -3.166 1.00 0.00 C ATOM 111 CD LYS A 8 -0.632 -9.921 -4.330 1.00 0.00 C ATOM 112 CE LYS A 8 0.023 -8.527 -4.372 1.00 0.00 C ATOM 113 NZ LYS A 8 0.764 -8.169 -3.141 1.00 0.00 N ATOM 0 H LYS A 8 -2.467 -8.986 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.322 -11.844 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.119 -9.976 -1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.428 -11.627 -2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.366 -10.883 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.131 -9.232 -2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.157 -10.672 -4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.165 -10.081 -5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.707 -8.484 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.750 -7.779 -4.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.352 -7.330 -3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.089 -7.961 -2.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.372 -8.964 -2.858 1.00 0.00 H new ATOM 127 N GLU A 9 -0.357 -12.009 1.032 1.00 0.00 N ATOM 128 CA GLU A 9 0.599 -12.113 2.159 1.00 0.00 C ATOM 129 C GLU A 9 2.014 -11.560 1.849 1.00 0.00 C ATOM 130 O GLU A 9 3.028 -12.119 2.282 1.00 0.00 O ATOM 131 CB GLU A 9 0.661 -13.558 2.689 1.00 0.00 C ATOM 132 CG GLU A 9 -0.551 -13.974 3.526 1.00 0.00 C ATOM 133 CD GLU A 9 -0.175 -15.132 4.457 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.684 -14.943 5.351 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.730 -16.250 4.341 1.00 0.00 O ATOM 0 H GLU A 9 -0.564 -12.913 0.607 1.00 0.00 H new ATOM 0 HA GLU A 9 0.208 -11.464 2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.755 -14.239 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.561 -13.673 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.906 -13.126 4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.369 -14.274 2.871 1.00 0.00 H new ATOM 142 N GLY A 10 2.115 -10.456 1.108 1.00 0.00 N ATOM 143 CA GLY A 10 3.387 -9.817 0.768 1.00 0.00 C ATOM 144 C GLY A 10 4.004 -9.094 1.964 1.00 0.00 C ATOM 145 O GLY A 10 5.166 -9.331 2.300 1.00 0.00 O ATOM 0 H GLY A 10 1.304 -9.973 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.084 -10.570 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.230 -9.106 -0.043 1.00 0.00 H new ATOM 149 N HIS A 11 3.222 -8.238 2.629 1.00 0.00 N ATOM 150 CA HIS A 11 3.618 -7.490 3.828 1.00 0.00 C ATOM 151 C HIS A 11 2.396 -6.819 4.491 1.00 0.00 C ATOM 152 O HIS A 11 1.252 -7.179 4.225 1.00 0.00 O ATOM 153 CB HIS A 11 4.697 -6.441 3.456 1.00 0.00 C ATOM 154 CG HIS A 11 4.428 -5.702 2.169 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.282 -5.566 1.096 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.301 -4.994 1.868 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.681 -4.794 0.183 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.451 -4.474 0.584 1.00 0.00 N ATOM 0 H HIS A 11 2.265 -8.040 2.339 1.00 0.00 H new ATOM 0 HA HIS A 11 4.040 -8.185 4.553 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.778 -5.717 4.267 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.662 -6.942 3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.444 -4.860 2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.129 -4.476 -0.747 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.755 -3.950 0.054 1.00 0.00 H new ATOM 166 N GLN A 12 2.662 -5.832 5.343 1.00 0.00 N ATOM 167 CA GLN A 12 1.746 -4.930 6.027 1.00 0.00 C ATOM 168 C GLN A 12 1.886 -3.489 5.550 1.00 0.00 C ATOM 169 O GLN A 12 2.751 -3.159 4.744 1.00 0.00 O ATOM 170 CB GLN A 12 2.062 -5.061 7.519 1.00 0.00 C ATOM 171 CG GLN A 12 1.088 -5.983 8.255 1.00 0.00 C ATOM 172 CD GLN A 12 1.522 -6.202 9.695 1.00 0.00 C ATOM 173 OE1 GLN A 12 2.065 -7.241 10.056 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.296 -5.260 10.582 1.00 0.00 N ATOM 0 H GLN A 12 3.628 -5.625 5.596 1.00 0.00 H new ATOM 0 HA GLN A 12 0.711 -5.198 5.813 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.076 -5.442 7.638 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.037 -4.073 7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.088 -5.550 8.235 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.031 -6.942 7.740 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.845 -4.390 10.298 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.571 -5.399 11.554 1.00 0.00 H new ATOM 183 N MET A 13 1.019 -2.607 6.055 1.00 0.00 N ATOM 184 CA MET A 13 0.851 -1.250 5.542 1.00 0.00 C ATOM 185 C MET A 13 2.133 -0.437 5.571 1.00 0.00 C ATOM 186 O MET A 13 2.358 0.276 4.609 1.00 0.00 O ATOM 187 CB MET A 13 -0.233 -0.495 6.307 1.00 0.00 C ATOM 188 CG MET A 13 -1.536 -1.248 6.506 1.00 0.00 C ATOM 189 SD MET A 13 -2.088 -1.444 8.221 1.00 0.00 S ATOM 190 CE MET A 13 -1.916 -3.220 8.460 1.00 0.00 C ATOM 0 H MET A 13 0.407 -2.821 6.842 1.00 0.00 H new ATOM 0 HA MET A 13 0.553 -1.371 4.500 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.161 -0.221 7.286 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.447 0.434 5.778 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.319 -0.732 5.950 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.431 -2.239 6.064 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.474 -3.524 9.346 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.307 -3.744 7.588 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.863 -3.469 8.592 1.00 0.00 H new ATOM 200 N LYS A 14 2.983 -0.576 6.595 1.00 0.00 N ATOM 201 CA LYS A 14 4.281 0.118 6.687 1.00 0.00 C ATOM 202 C LYS A 14 5.298 -0.323 5.635 1.00 0.00 C ATOM 203 O LYS A 14 6.320 0.340 5.444 1.00 0.00 O ATOM 204 CB LYS A 14 4.841 -0.083 8.097 1.00 0.00 C ATOM 205 CG LYS A 14 4.203 0.853 9.139 1.00 0.00 C ATOM 206 CD LYS A 14 4.290 0.246 10.550 1.00 0.00 C ATOM 207 CE LYS A 14 2.940 -0.015 11.232 1.00 0.00 C ATOM 208 NZ LYS A 14 1.983 -0.738 10.368 1.00 0.00 N ATOM 0 H LYS A 14 2.790 -1.180 7.394 1.00 0.00 H new ATOM 0 HA LYS A 14 4.102 1.174 6.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.681 -1.118 8.401 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.918 0.082 8.081 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.708 1.819 9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.160 1.034 8.880 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.837 -0.695 10.491 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.875 0.915 11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.105 -0.591 12.142 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.502 0.937 11.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.277 -1.220 10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.504 -0.062 9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.494 -1.441 9.797 1.00 0.00 H new ATOM 222 N ASP A 15 5.042 -1.448 4.977 1.00 0.00 N ATOM 223 CA ASP A 15 5.844 -1.967 3.867 1.00 0.00 C ATOM 224 C ASP A 15 5.127 -1.863 2.508 1.00 0.00 C ATOM 225 O ASP A 15 5.797 -1.865 1.471 1.00 0.00 O ATOM 226 CB ASP A 15 6.236 -3.398 4.218 1.00 0.00 C ATOM 227 CG ASP A 15 7.670 -3.497 4.714 1.00 0.00 C ATOM 228 OD1 ASP A 15 7.920 -3.216 5.912 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.545 -3.903 3.914 1.00 0.00 O ATOM 0 H ASP A 15 4.247 -2.045 5.206 1.00 0.00 H new ATOM 0 HA ASP A 15 6.738 -1.356 3.742 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.561 -3.780 4.984 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.113 -4.032 3.340 1.00 0.00 H new ATOM 234 N CYS A 16 3.798 -1.725 2.522 1.00 0.00 N ATOM 235 CA CYS A 16 2.954 -1.460 1.365 1.00 0.00 C ATOM 236 C CYS A 16 2.872 0.055 1.114 1.00 0.00 C ATOM 237 O CYS A 16 3.571 0.612 0.271 1.00 0.00 O ATOM 238 CB CYS A 16 1.592 -2.151 1.565 1.00 0.00 C ATOM 239 SG CYS A 16 0.639 -2.315 0.026 1.00 0.00 S ATOM 0 H CYS A 16 3.260 -1.800 3.385 1.00 0.00 H new ATOM 0 HA CYS A 16 3.382 -1.883 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.753 -3.141 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.007 -1.583 2.288 1.00 0.00 H new ATOM 244 N THR A 17 2.070 0.742 1.921 1.00 0.00 N ATOM 245 CA THR A 17 1.726 2.166 1.834 1.00 0.00 C ATOM 246 C THR A 17 0.944 2.557 0.581 1.00 0.00 C ATOM 247 O THR A 17 0.726 3.738 0.363 1.00 0.00 O ATOM 248 CB THR A 17 2.919 3.112 2.086 1.00 0.00 C ATOM 249 OG1 THR A 17 3.709 3.358 0.947 1.00 0.00 O ATOM 250 CG2 THR A 17 3.911 2.605 3.120 1.00 0.00 C ATOM 0 H THR A 17 1.608 0.291 2.711 1.00 0.00 H new ATOM 0 HA THR A 17 1.036 2.307 2.666 1.00 0.00 H new ATOM 0 HB THR A 17 2.405 4.011 2.426 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.837 2.522 0.451 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.717 3.329 3.236 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.404 2.470 4.075 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.324 1.652 2.791 1.00 0.00 H new ATOM 258 N GLU A 18 0.491 1.611 -0.243 1.00 0.00 N ATOM 259 CA GLU A 18 0.230 1.850 -1.672 1.00 0.00 C ATOM 260 C GLU A 18 -1.104 2.543 -2.038 1.00 0.00 C ATOM 261 O GLU A 18 -1.561 2.442 -3.181 1.00 0.00 O ATOM 262 CB GLU A 18 0.364 0.528 -2.443 1.00 0.00 C ATOM 263 CG GLU A 18 1.797 0.036 -2.613 1.00 0.00 C ATOM 264 CD GLU A 18 2.646 0.812 -3.626 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.245 1.914 -4.079 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.686 0.259 -4.051 1.00 0.00 O ATOM 0 H GLU A 18 0.293 0.656 0.057 1.00 0.00 H new ATOM 0 HA GLU A 18 0.986 2.578 -1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.211 -0.240 -1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.084 0.651 -3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.293 0.075 -1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.770 -1.011 -2.915 1.00 0.00 H new ATOM 273 N ARG A 19 -1.756 3.240 -1.104 1.00 0.00 N ATOM 274 CA ARG A 19 -3.084 3.836 -1.237 1.00 0.00 C ATOM 275 C ARG A 19 -4.156 2.802 -1.566 1.00 0.00 C ATOM 276 O ARG A 19 -4.771 2.866 -2.664 1.00 0.00 O ATOM 277 CB ARG A 19 -2.986 5.026 -2.214 1.00 0.00 C ATOM 278 CG ARG A 19 -4.230 5.910 -2.330 1.00 0.00 C ATOM 279 CD ARG A 19 -4.915 5.888 -3.705 1.00 0.00 C ATOM 280 NE ARG A 19 -4.027 6.287 -4.814 1.00 0.00 N ATOM 281 CZ ARG A 19 -4.258 6.089 -6.096 1.00 0.00 C ATOM 282 NH1 ARG A 19 -5.343 5.543 -6.555 1.00 0.00 N ATOM 283 NH2 ARG A 19 -3.383 6.440 -6.979 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.342 1.885 -0.769 1.00 0.00 O ATOM 0 H ARG A 19 -1.348 3.412 -0.185 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.424 4.233 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.148 5.652 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.748 4.637 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.952 5.596 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.951 6.937 -2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.294 4.884 -3.897 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.777 6.555 -3.683 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.157 6.758 -4.566 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.074 5.241 -5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.464 5.416 -7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.507 6.873 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.568 6.284 -7.970 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.930 0.187 0.039 1.00 0.00 O ATOM 300 C5' DT B 20 9.380 0.812 1.235 1.00 0.00 C ATOM 301 C4' DT B 20 9.924 2.233 0.997 1.00 0.00 C ATOM 302 O4' DT B 20 10.906 2.276 -0.037 1.00 0.00 O ATOM 303 C3' DT B 20 8.817 3.227 0.609 1.00 0.00 C ATOM 304 O3' DT B 20 8.960 4.443 1.328 1.00 0.00 O ATOM 305 C2' DT B 20 9.106 3.484 -0.857 1.00 0.00 C ATOM 306 C1' DT B 20 10.626 3.406 -0.851 1.00 0.00 C ATOM 307 N1 DT B 20 11.168 3.299 -2.234 1.00 0.00 N ATOM 308 C2 DT B 20 11.485 4.487 -2.904 1.00 0.00 C ATOM 309 O2 DT B 20 11.274 5.612 -2.444 1.00 0.00 O ATOM 310 N3 DT B 20 12.027 4.365 -4.163 1.00 0.00 N ATOM 311 C4 DT B 20 12.201 3.181 -4.848 1.00 0.00 C ATOM 312 O4 DT B 20 12.651 3.221 -5.995 1.00 0.00 O ATOM 313 C5 DT B 20 11.785 1.981 -4.123 1.00 0.00 C ATOM 314 C7 DT B 20 11.915 0.612 -4.776 1.00 0.00 C ATOM 315 C6 DT B 20 11.294 2.074 -2.857 1.00 0.00 C ATOM 0 H5' DT B 20 10.160 0.200 1.688 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.557 0.858 1.948 1.00 0.00 H new ATOM 0 H4' DT B 20 10.370 2.518 1.950 1.00 0.00 H new ATOM 0 H3' DT B 20 7.815 2.851 0.815 1.00 0.00 H new ATOM 0 H2' DT B 20 8.654 2.735 -1.507 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.741 4.456 -1.188 1.00 0.00 H new ATOM 0 HO5' DT B 20 9.366 0.605 -0.733 1.00 0.00 H new ATOM 0 H1' DT B 20 11.106 4.301 -0.456 1.00 0.00 H new ATOM 0 H3 DT B 20 12.325 5.222 -4.628 1.00 0.00 H new ATOM 0 H71 DT B 20 12.083 -0.143 -4.008 1.00 0.00 H new ATOM 0 H72 DT B 20 10.999 0.379 -5.319 1.00 0.00 H new ATOM 0 H73 DT B 20 12.756 0.618 -5.469 1.00 0.00 H new ATOM 0 H6 DT B 20 10.999 1.177 -2.333 1.00 0.00 H new ATOM 329 P DA B 21 7.683 5.227 1.846 1.00 0.00 P ATOM 330 OP1 DA B 21 8.121 6.404 2.622 1.00 0.00 O ATOM 331 OP2 DA B 21 6.791 4.274 2.520 1.00 0.00 O ATOM 332 O5' DA B 21 6.884 5.731 0.561 1.00 0.00 O ATOM 333 C5' DA B 21 7.243 6.935 -0.112 1.00 0.00 C ATOM 334 C4' DA B 21 6.313 7.284 -1.285 1.00 0.00 C ATOM 335 O4' DA B 21 6.626 6.546 -2.463 1.00 0.00 O ATOM 336 C3' DA B 21 4.821 7.106 -0.974 1.00 0.00 C ATOM 337 O3' DA B 21 4.218 8.314 -0.512 1.00 0.00 O ATOM 338 C2' DA B 21 4.266 6.671 -2.319 1.00 0.00 C ATOM 339 C1' DA B 21 5.446 5.977 -3.014 1.00 0.00 C ATOM 340 N9 DA B 21 5.504 4.518 -2.764 1.00 0.00 N ATOM 341 C8 DA B 21 4.680 3.750 -1.985 1.00 0.00 C ATOM 342 N7 DA B 21 5.041 2.498 -1.882 1.00 0.00 N ATOM 343 C5 DA B 21 6.152 2.424 -2.739 1.00 0.00 C ATOM 344 C6 DA B 21 7.041 1.407 -3.167 1.00 0.00 C ATOM 345 N6 DA B 21 7.034 0.159 -2.768 1.00 0.00 N ATOM 346 N1 DA B 21 8.025 1.650 -4.035 1.00 0.00 N ATOM 347 C2 DA B 21 8.151 2.884 -4.490 1.00 0.00 C ATOM 348 N3 DA B 21 7.419 3.948 -4.176 1.00 0.00 N ATOM 349 C4 DA B 21 6.425 3.645 -3.291 1.00 0.00 C ATOM 0 H5' DA B 21 8.264 6.844 -0.483 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.236 7.757 0.603 1.00 0.00 H new ATOM 0 H4' DA B 21 6.495 8.345 -1.456 1.00 0.00 H new ATOM 0 H3' DA B 21 4.627 6.395 -0.170 1.00 0.00 H new ATOM 0 H2' DA B 21 3.421 5.993 -2.199 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.911 7.524 -2.897 1.00 0.00 H new ATOM 0 H1' DA B 21 5.339 6.118 -4.089 1.00 0.00 H new ATOM 0 H8 DA B 21 3.803 4.147 -1.495 1.00 0.00 H new ATOM 0 H61 DA B 21 7.720 -0.499 -3.138 1.00 0.00 H new ATOM 0 H62 DA B 21 6.342 -0.155 -2.087 1.00 0.00 H new ATOM 0 H2 DA B 21 8.945 3.048 -5.204 1.00 0.00 H new ATOM 361 P DC B 22 3.963 8.572 1.055 1.00 0.00 P ATOM 362 OP1 DC B 22 4.372 9.955 1.398 1.00 0.00 O ATOM 363 OP2 DC B 22 4.558 7.457 1.814 1.00 0.00 O ATOM 364 O5' DC B 22 2.378 8.448 1.176 1.00 0.00 O ATOM 365 C5' DC B 22 1.552 9.586 0.996 1.00 0.00 C ATOM 366 C4' DC B 22 0.068 9.407 1.347 1.00 0.00 C ATOM 367 O4' DC B 22 -0.718 9.312 0.174 1.00 0.00 O ATOM 368 C3' DC B 22 -0.320 8.198 2.198 1.00 0.00 C ATOM 369 O3' DC B 22 -1.391 8.592 3.046 1.00 0.00 O ATOM 370 C2' DC B 22 -0.789 7.175 1.162 1.00 0.00 C ATOM 371 C1' DC B 22 -0.968 7.960 -0.166 1.00 0.00 C ATOM 372 N1 DC B 22 -0.164 7.552 -1.379 1.00 0.00 N ATOM 373 C2 DC B 22 -0.100 8.407 -2.497 1.00 0.00 C ATOM 374 O2 DC B 22 -0.669 9.496 -2.546 1.00 0.00 O ATOM 375 N3 DC B 22 0.563 8.043 -3.626 1.00 0.00 N ATOM 376 C4 DC B 22 1.039 6.819 -3.714 1.00 0.00 C ATOM 377 N4 DC B 22 1.657 6.503 -4.813 1.00 0.00 N ATOM 378 C5 DC B 22 0.895 5.861 -2.682 1.00 0.00 C ATOM 379 C6 DC B 22 0.305 6.271 -1.533 1.00 0.00 C ATOM 0 H5' DC B 22 1.623 9.900 -0.046 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.952 10.399 1.602 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.121 10.297 1.948 1.00 0.00 H new ATOM 0 H3' DC B 22 0.477 7.803 2.828 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.059 6.374 1.046 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.726 6.710 1.469 1.00 0.00 H new ATOM 0 H1' DC B 22 -1.974 7.741 -0.523 1.00 0.00 H new ATOM 0 H41 DC B 22 2.044 5.566 -4.929 1.00 0.00 H new ATOM 0 H42 DC B 22 1.755 7.192 -5.559 1.00 0.00 H new ATOM 0 H5 DC B 22 1.241 4.845 -2.805 1.00 0.00 H new ATOM 0 H6 DC B 22 0.201 5.571 -0.717 1.00 0.00 H new ATOM 391 P DG B 23 -1.213 8.801 4.626 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.308 9.694 5.071 1.00 0.00 O ATOM 393 OP2 DG B 23 0.179 9.200 4.906 1.00 0.00 O ATOM 394 O5' DG B 23 -1.485 7.356 5.266 1.00 0.00 O ATOM 395 C5' DG B 23 -2.652 6.634 4.874 1.00 0.00 C ATOM 396 C4' DG B 23 -2.414 5.131 4.616 1.00 0.00 C ATOM 397 O4' DG B 23 -1.070 4.900 4.242 1.00 0.00 O ATOM 398 C3' DG B 23 -2.719 4.223 5.810 1.00 0.00 C ATOM 399 O3' DG B 23 -4.046 3.686 5.796 1.00 0.00 O ATOM 400 C2' DG B 23 -1.663 3.115 5.723 1.00 0.00 C ATOM 401 C1' DG B 23 -0.625 3.649 4.713 1.00 0.00 C ATOM 402 N9 DG B 23 0.743 3.721 5.336 1.00 0.00 N ATOM 403 C8 DG B 23 1.343 2.743 6.088 1.00 0.00 C ATOM 404 N7 DG B 23 2.559 3.000 6.460 1.00 0.00 N ATOM 405 C5 DG B 23 2.824 4.253 5.914 1.00 0.00 C ATOM 406 C6 DG B 23 4.032 5.042 5.879 1.00 0.00 C ATOM 407 O6 DG B 23 5.156 4.792 6.314 1.00 0.00 O ATOM 408 N1 DG B 23 3.886 6.235 5.209 1.00 0.00 N ATOM 409 C2 DG B 23 2.697 6.688 4.754 1.00 0.00 C ATOM 410 N2 DG B 23 2.655 7.938 4.402 1.00 0.00 N ATOM 411 N3 DG B 23 1.583 5.966 4.697 1.00 0.00 N ATOM 412 C4 DG B 23 1.698 4.733 5.273 1.00 0.00 C ATOM 0 H5' DG B 23 -3.057 7.086 3.969 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.409 6.742 5.651 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.112 4.877 3.818 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.676 4.781 6.746 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.209 2.923 6.695 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.100 2.176 5.384 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.534 2.969 3.866 1.00 0.00 H new ATOM 0 H8 DG B 23 0.839 1.825 6.351 1.00 0.00 H new ATOM 0 H1 DG B 23 4.716 6.805 5.048 1.00 0.00 H new ATOM 0 H21 DG B 23 1.786 8.340 4.050 1.00 0.00 H new ATOM 0 H22 DG B 23 3.491 8.517 4.478 1.00 0.00 H new ATOM 424 P DC B 24 -5.334 4.614 6.074 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.018 5.457 7.247 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.502 3.713 6.136 1.00 0.00 O ATOM 427 O5' DC B 24 -5.451 5.530 4.749 1.00 0.00 O ATOM 428 C5' DC B 24 -6.695 5.918 4.169 1.00 0.00 C ATOM 429 C4' DC B 24 -6.673 6.094 2.630 1.00 0.00 C ATOM 430 O4' DC B 24 -6.439 7.405 2.130 1.00 0.00 O ATOM 431 C3' DC B 24 -5.627 5.198 1.935 1.00 0.00 C ATOM 432 O3' DC B 24 -6.134 4.432 0.834 1.00 0.00 O ATOM 433 C2' DC B 24 -4.621 6.232 1.433 1.00 0.00 C ATOM 434 C1' DC B 24 -5.617 7.266 0.982 1.00 0.00 C ATOM 435 N1 DC B 24 -5.056 8.553 0.484 1.00 0.00 N ATOM 436 C2 DC B 24 -4.423 9.461 1.349 1.00 0.00 C ATOM 437 O2 DC B 24 -4.440 9.341 2.574 1.00 0.00 O ATOM 438 N3 DC B 24 -3.781 10.547 0.860 1.00 0.00 N ATOM 439 C4 DC B 24 -3.836 10.784 -0.438 1.00 0.00 C ATOM 440 N4 DC B 24 -3.198 11.829 -0.872 1.00 0.00 N ATOM 441 C5 DC B 24 -4.562 9.963 -1.347 1.00 0.00 C ATOM 442 C6 DC B 24 -5.163 8.860 -0.847 1.00 0.00 C ATOM 0 H5' DC B 24 -7.013 6.857 4.622 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.446 5.170 4.423 1.00 0.00 H new ATOM 0 H4' DC B 24 -7.699 5.813 2.393 1.00 0.00 H new ATOM 0 H3' DC B 24 -5.236 4.439 2.613 1.00 0.00 H new ATOM 0 H2' DC B 24 -3.953 6.594 2.214 1.00 0.00 H new ATOM 0 H2'' DC B 24 -3.993 5.860 0.623 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.149 6.948 0.085 1.00 0.00 H new ATOM 0 H41 DC B 24 -3.209 12.057 -1.866 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.686 12.422 -0.219 1.00 0.00 H new ATOM 0 H5 DC B 24 -4.630 10.212 -2.396 1.00 0.00 H new ATOM 0 H6 DC B 24 -5.732 8.216 -1.502 1.00 0.00 H new ATOM 454 P DC B 25 -7.503 3.572 0.892 1.00 0.00 P ATOM 455 OP1 DC B 25 -7.994 3.470 2.285 1.00 0.00 O ATOM 456 OP2 DC B 25 -7.402 2.338 0.091 1.00 0.00 O ATOM 457 O5' DC B 25 -8.488 4.582 0.120 1.00 0.00 O ATOM 458 C5' DC B 25 -9.233 4.157 -1.019 1.00 0.00 C ATOM 459 C4' DC B 25 -9.574 5.307 -1.960 1.00 0.00 C ATOM 460 O4' DC B 25 -10.360 6.281 -1.287 1.00 0.00 O ATOM 461 C3' DC B 25 -8.325 6.007 -2.532 1.00 0.00 C ATOM 462 O3' DC B 25 -8.391 6.068 -3.949 1.00 0.00 O ATOM 463 C2' DC B 25 -8.429 7.409 -1.947 1.00 0.00 C ATOM 464 C1' DC B 25 -9.940 7.540 -1.766 1.00 0.00 C ATOM 465 N1 DC B 25 -10.373 8.630 -0.848 1.00 0.00 N ATOM 466 C2 DC B 25 -11.468 9.415 -1.229 1.00 0.00 C ATOM 467 O2 DC B 25 -12.075 9.191 -2.277 1.00 0.00 O ATOM 468 N3 DC B 25 -11.891 10.449 -0.465 1.00 0.00 N ATOM 469 C4 DC B 25 -11.247 10.690 0.659 1.00 0.00 C ATOM 470 N4 DC B 25 -11.734 11.620 1.420 1.00 0.00 N ATOM 471 C5 DC B 25 -10.127 9.941 1.097 1.00 0.00 C ATOM 472 C6 DC B 25 -9.719 8.906 0.329 1.00 0.00 C ATOM 0 H5' DC B 25 -10.155 3.678 -0.688 1.00 0.00 H new ATOM 0 H5'' DC B 25 -8.661 3.405 -1.563 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.127 4.864 -2.788 1.00 0.00 H new ATOM 0 H3' DC B 25 -7.395 5.494 -2.288 1.00 0.00 H new ATOM 0 H2' DC B 25 -7.891 7.503 -1.003 1.00 0.00 H new ATOM 0 H2'' DC B 25 -8.027 8.167 -2.619 1.00 0.00 H new ATOM 0 HO3' DC B 25 -7.917 6.866 -4.265 1.00 0.00 H new ATOM 0 H1' DC B 25 -10.395 7.819 -2.716 1.00 0.00 H new ATOM 0 H41 DC B 25 -11.276 11.849 2.302 1.00 0.00 H new ATOM 0 H42 DC B 25 -12.575 12.123 1.136 1.00 0.00 H new ATOM 0 H5 DC B 25 -9.615 10.189 2.015 1.00 0.00 H new ATOM 0 H6 DC B 25 -8.882 8.298 0.639 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 -0.077 -4.061 -0.513 1.00 0.00 ZN