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+ -150:sc= -0.0656 (180deg=-0.511) USER MOD Single : A 1 LYS NZ :NH3+ 162:sc= -0.0329 (180deg=-0.335) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= -0.395 (180deg=-0.941) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= -0.0115 (180deg=-0.444) 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+ 151:sc= 1.26 (180deg=0.626) USER MOD Single : A 17 THR OG1 : rot 39:sc= 1.43 USER MOD Single : B 20 DT C7 :methyl 150:sc= -0.194 (180deg=-0.194) 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 5.141 -7.524 -14.488 1.00 0.00 N ATOM 2 CA LYS A 1 4.969 -8.815 -13.766 1.00 0.00 C ATOM 3 C LYS A 1 3.782 -8.794 -12.797 1.00 0.00 C ATOM 4 O LYS A 1 2.869 -9.599 -12.952 1.00 0.00 O ATOM 5 CB LYS A 1 6.281 -9.284 -13.107 1.00 0.00 C ATOM 6 CG LYS A 1 7.267 -9.733 -14.203 1.00 0.00 C ATOM 7 CD LYS A 1 8.728 -9.847 -13.740 1.00 0.00 C ATOM 8 CE LYS A 1 9.693 -9.974 -14.935 1.00 0.00 C ATOM 9 NZ LYS A 1 9.705 -8.758 -15.789 1.00 0.00 N ATOM 0 H1 LYS A 1 5.558 -7.703 -15.424 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.215 -7.065 -14.603 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.770 -6.902 -13.942 1.00 0.00 H new ATOM 0 HA LYS A 1 4.719 -9.566 -14.515 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.716 -8.476 -12.519 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.083 -10.107 -12.420 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.945 -10.700 -14.589 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.216 -9.026 -15.031 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.993 -8.970 -13.149 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.838 -10.715 -13.089 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.701 -10.164 -14.565 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.407 -10.835 -15.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.560 -8.758 -16.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.862 -8.754 -16.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.701 -7.910 -15.186 1.00 0.00 H new ATOM 25 N GLY A 2 3.750 -7.888 -11.816 1.00 0.00 N ATOM 26 CA GLY A 2 2.672 -7.756 -10.824 1.00 0.00 C ATOM 27 C GLY A 2 3.069 -6.842 -9.656 1.00 0.00 C ATOM 28 O GLY A 2 4.080 -6.143 -9.757 1.00 0.00 O ATOM 0 H GLY A 2 4.495 -7.204 -11.684 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.781 -7.357 -11.309 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.411 -8.742 -10.439 1.00 0.00 H new ATOM 32 N CYS A 3 2.311 -6.850 -8.550 1.00 0.00 N ATOM 33 CA CYS A 3 2.670 -6.111 -7.341 1.00 0.00 C ATOM 34 C CYS A 3 3.986 -6.607 -6.748 1.00 0.00 C ATOM 35 O CYS A 3 4.231 -7.810 -6.617 1.00 0.00 O ATOM 36 CB CYS A 3 1.509 -6.156 -6.340 1.00 0.00 C ATOM 37 SG CYS A 3 1.799 -5.241 -4.804 1.00 0.00 S ATOM 0 H CYS A 3 1.436 -7.368 -8.473 1.00 0.00 H new ATOM 0 HA CYS A 3 2.841 -5.066 -7.601 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.616 -5.757 -6.822 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.300 -7.197 -6.093 1.00 0.00 H new ATOM 42 N TRP A 4 4.820 -5.642 -6.373 1.00 0.00 N ATOM 43 CA TRP A 4 6.121 -5.864 -5.750 1.00 0.00 C ATOM 44 C TRP A 4 6.034 -5.817 -4.219 1.00 0.00 C ATOM 45 O TRP A 4 6.948 -6.299 -3.548 1.00 0.00 O ATOM 46 CB TRP A 4 7.124 -4.838 -6.301 1.00 0.00 C ATOM 47 CG TRP A 4 7.262 -4.757 -7.797 1.00 0.00 C ATOM 48 CD1 TRP A 4 6.998 -5.744 -8.688 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.670 -3.609 -8.604 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.221 -5.288 -9.974 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.626 -3.976 -9.983 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.067 -2.289 -8.309 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.958 -3.086 -11.012 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.380 -1.375 -9.335 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.324 -1.770 -10.686 1.00 0.00 C ATOM 0 H TRP A 4 4.603 -4.653 -6.498 1.00 0.00 H new ATOM 0 HA TRP A 4 6.469 -6.866 -6.000 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.838 -3.853 -5.933 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.105 -5.063 -5.881 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.663 -6.738 -8.432 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.100 -5.856 -10.812 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.132 -1.973 -7.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.933 -3.407 -12.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.665 -0.364 -9.084 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.562 -1.064 -11.468 1.00 0.00 H new ATOM 66 N LYS A 5 4.945 -5.273 -3.654 1.00 0.00 N ATOM 67 CA LYS A 5 4.788 -5.062 -2.204 1.00 0.00 C ATOM 68 C LYS A 5 4.304 -6.292 -1.456 1.00 0.00 C ATOM 69 O LYS A 5 4.806 -6.596 -0.374 1.00 0.00 O ATOM 70 CB LYS A 5 3.769 -3.939 -1.946 1.00 0.00 C ATOM 71 CG LYS A 5 4.138 -2.583 -2.541 1.00 0.00 C ATOM 72 CD LYS A 5 5.495 -2.060 -2.075 1.00 0.00 C ATOM 73 CE LYS A 5 5.622 -1.900 -0.554 1.00 0.00 C ATOM 74 NZ LYS A 5 6.054 -3.128 0.160 1.00 0.00 N ATOM 0 H LYS A 5 4.139 -4.963 -4.196 1.00 0.00 H new ATOM 0 HA LYS A 5 5.782 -4.809 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.804 -4.245 -2.349 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.643 -3.824 -0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.142 -2.662 -3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.368 -1.858 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.272 -2.740 -2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.681 -1.095 -2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.335 -1.103 -0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.660 -1.581 -0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.468 -2.868 1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.233 -3.747 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.764 -3.630 -0.411 1.00 0.00 H new ATOM 88 N CYS A 6 3.300 -6.929 -2.040 1.00 0.00 N ATOM 89 CA CYS A 6 2.530 -8.031 -1.469 1.00 0.00 C ATOM 90 C CYS A 6 2.569 -9.302 -2.345 1.00 0.00 C ATOM 91 O CYS A 6 2.385 -10.418 -1.846 1.00 0.00 O ATOM 92 CB CYS A 6 1.110 -7.503 -1.231 1.00 0.00 C ATOM 93 SG CYS A 6 0.296 -7.051 -2.793 1.00 0.00 S ATOM 0 H CYS A 6 2.981 -6.679 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 6 2.969 -8.355 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.520 -8.262 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.149 -6.633 -0.575 1.00 0.00 H new ATOM 98 N GLY A 7 2.883 -9.134 -3.636 1.00 0.00 N ATOM 99 CA GLY A 7 2.975 -10.208 -4.625 1.00 0.00 C ATOM 100 C GLY A 7 1.669 -10.493 -5.370 1.00 0.00 C ATOM 101 O GLY A 7 1.453 -11.615 -5.826 1.00 0.00 O ATOM 0 H GLY A 7 3.086 -8.216 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.746 -9.951 -5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.300 -11.120 -4.124 1.00 0.00 H new ATOM 105 N LYS A 8 0.772 -9.509 -5.461 1.00 0.00 N ATOM 106 CA LYS A 8 -0.560 -9.581 -6.088 1.00 0.00 C ATOM 107 C LYS A 8 -0.634 -8.831 -7.399 1.00 0.00 C ATOM 108 O LYS A 8 -0.748 -7.614 -7.466 1.00 0.00 O ATOM 109 CB LYS A 8 -1.572 -9.027 -5.077 1.00 0.00 C ATOM 110 CG LYS A 8 -1.782 -9.979 -3.890 1.00 0.00 C ATOM 111 CD LYS A 8 -2.652 -9.366 -2.789 1.00 0.00 C ATOM 112 CE LYS A 8 -2.551 -10.231 -1.523 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.183 -9.438 -0.328 1.00 0.00 N ATOM 0 H LYS A 8 0.962 -8.583 -5.078 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.783 -10.618 -6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.225 -8.061 -4.710 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.526 -8.855 -5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.247 -10.899 -4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.813 -10.252 -3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.325 -8.348 -2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.689 -9.305 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.506 -10.727 -1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.809 -11.014 -1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.648 -10.036 0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.596 -8.629 -0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.046 -9.091 0.138 1.00 0.00 H new ATOM 127 N GLU A 9 -0.600 -9.600 -8.470 1.00 0.00 N ATOM 128 CA GLU A 9 -0.771 -9.083 -9.813 1.00 0.00 C ATOM 129 C GLU A 9 -2.099 -8.346 -9.996 1.00 0.00 C ATOM 130 O GLU A 9 -3.092 -8.631 -9.327 1.00 0.00 O ATOM 131 CB GLU A 9 -0.701 -10.201 -10.840 1.00 0.00 C ATOM 132 CG GLU A 9 0.218 -11.380 -10.510 1.00 0.00 C ATOM 133 CD GLU A 9 0.152 -12.431 -11.610 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.837 -13.203 -11.627 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.083 -12.527 -12.441 1.00 0.00 O ATOM 0 H GLU A 9 -0.452 -10.608 -8.432 1.00 0.00 H new ATOM 0 HA GLU A 9 0.044 -8.376 -9.965 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.709 -10.587 -10.992 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.377 -9.772 -11.788 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.243 -11.029 -10.396 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.076 -11.822 -9.558 1.00 0.00 H new ATOM 142 N GLY A 10 -2.123 -7.427 -10.952 1.00 0.00 N ATOM 143 CA GLY A 10 -3.256 -6.546 -11.213 1.00 0.00 C ATOM 144 C GLY A 10 -3.059 -5.120 -10.679 1.00 0.00 C ATOM 145 O GLY A 10 -3.739 -4.199 -11.132 1.00 0.00 O ATOM 0 H GLY A 10 -1.337 -7.269 -11.583 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.432 -6.502 -12.288 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.151 -6.974 -10.761 1.00 0.00 H new ATOM 149 N HIS A 11 -2.106 -4.935 -9.757 1.00 0.00 N ATOM 150 CA HIS A 11 -1.710 -3.655 -9.166 1.00 0.00 C ATOM 151 C HIS A 11 -0.192 -3.577 -8.886 1.00 0.00 C ATOM 152 O HIS A 11 0.568 -4.439 -9.331 1.00 0.00 O ATOM 153 CB HIS A 11 -2.518 -3.427 -7.882 1.00 0.00 C ATOM 154 CG HIS A 11 -2.262 -4.374 -6.740 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.979 -5.479 -6.360 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.380 -4.122 -5.738 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.500 -5.890 -5.171 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.453 -5.131 -4.761 1.00 0.00 N ATOM 0 H HIS A 11 -1.564 -5.715 -9.386 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.927 -2.865 -9.885 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.322 -2.413 -7.533 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.577 -3.478 -8.134 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.739 -5.912 -6.884 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.718 -3.270 -5.697 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.900 -6.723 -4.612 1.00 0.00 H new ATOM 166 N GLN A 12 0.265 -2.543 -8.160 1.00 0.00 N ATOM 167 CA GLN A 12 1.657 -2.391 -7.732 1.00 0.00 C ATOM 168 C GLN A 12 1.877 -1.665 -6.397 1.00 0.00 C ATOM 169 O GLN A 12 2.494 -2.236 -5.509 1.00 0.00 O ATOM 170 CB GLN A 12 2.449 -1.738 -8.867 1.00 0.00 C ATOM 171 CG GLN A 12 3.930 -2.134 -8.823 1.00 0.00 C ATOM 172 CD GLN A 12 4.614 -1.696 -10.104 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.685 -2.459 -11.057 1.00 0.00 O ATOM 174 NE2 GLN A 12 5.040 -0.457 -10.205 1.00 0.00 N ATOM 0 H GLN A 12 -0.336 -1.779 -7.851 1.00 0.00 H new ATOM 0 HA GLN A 12 2.023 -3.396 -7.524 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.022 -2.032 -9.826 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.359 -0.654 -8.797 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.415 -1.671 -7.964 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.025 -3.213 -8.699 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.976 0.171 -9.404 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.435 -0.123 -11.084 1.00 0.00 H new ATOM 183 N MET A 13 1.402 -0.427 -6.241 1.00 0.00 N ATOM 184 CA MET A 13 1.557 0.377 -5.009 1.00 0.00 C ATOM 185 C MET A 13 0.399 1.365 -4.812 1.00 0.00 C ATOM 186 O MET A 13 -0.114 1.493 -3.706 1.00 0.00 O ATOM 187 CB MET A 13 2.885 1.158 -5.014 1.00 0.00 C ATOM 188 CG MET A 13 4.132 0.278 -5.132 1.00 0.00 C ATOM 189 SD MET A 13 5.709 1.128 -4.858 1.00 0.00 S ATOM 190 CE MET A 13 6.824 -0.189 -5.431 1.00 0.00 C ATOM 0 H MET A 13 0.889 0.060 -6.975 1.00 0.00 H new ATOM 0 HA MET A 13 1.554 -0.333 -4.182 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.874 1.866 -5.843 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.953 1.743 -4.097 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.049 -0.539 -4.415 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.148 -0.170 -6.125 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.858 0.145 -5.341 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.676 -1.081 -4.823 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.607 -0.421 -6.474 1.00 0.00 H new ATOM 200 N LYS A 14 -0.081 1.990 -5.898 1.00 0.00 N ATOM 201 CA LYS A 14 -1.291 2.849 -5.983 1.00 0.00 C ATOM 202 C LYS A 14 -2.526 2.301 -5.284 1.00 0.00 C ATOM 203 O LYS A 14 -3.438 3.013 -4.882 1.00 0.00 O ATOM 204 CB LYS A 14 -1.722 2.944 -7.462 1.00 0.00 C ATOM 205 CG LYS A 14 -2.729 4.075 -7.774 1.00 0.00 C ATOM 206 CD LYS A 14 -4.156 3.533 -8.020 1.00 0.00 C ATOM 207 CE LYS A 14 -5.229 4.227 -7.175 1.00 0.00 C ATOM 208 NZ LYS A 14 -6.508 3.474 -7.221 1.00 0.00 N ATOM 0 H LYS A 14 0.388 1.910 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.995 3.786 -5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.833 3.089 -8.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.163 1.992 -7.759 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.748 4.781 -6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.394 4.625 -8.653 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.404 3.651 -9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.172 2.464 -7.806 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.888 4.310 -6.143 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.386 5.242 -7.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.033 3.627 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.078 3.807 -8.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.310 2.459 -7.335 1.00 0.00 H new ATOM 222 N ASP A 15 -2.585 0.989 -5.349 1.00 0.00 N ATOM 223 CA ASP A 15 -3.783 0.181 -5.265 1.00 0.00 C ATOM 224 C ASP A 15 -3.574 -1.007 -4.319 1.00 0.00 C ATOM 225 O ASP A 15 -4.496 -1.786 -4.046 1.00 0.00 O ATOM 226 CB ASP A 15 -4.012 -0.323 -6.686 1.00 0.00 C ATOM 227 CG ASP A 15 -5.477 -0.320 -7.107 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.978 0.728 -7.574 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.132 -1.385 -7.004 1.00 0.00 O ATOM 0 H ASP A 15 -1.746 0.422 -5.469 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.629 0.750 -4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.443 0.297 -7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.621 -1.337 -6.770 1.00 0.00 H new ATOM 234 N CYS A 16 -2.319 -1.160 -3.882 1.00 0.00 N ATOM 235 CA CYS A 16 -1.916 -2.052 -2.829 1.00 0.00 C ATOM 236 C CYS A 16 -2.284 -1.409 -1.473 1.00 0.00 C ATOM 237 O CYS A 16 -2.609 -0.223 -1.370 1.00 0.00 O ATOM 238 CB CYS A 16 -0.408 -2.321 -2.958 1.00 0.00 C ATOM 239 SG CYS A 16 -0.087 -3.957 -2.263 1.00 0.00 S ATOM 0 H CYS A 16 -1.538 -0.638 -4.279 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.431 -3.010 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.099 -2.281 -4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.164 -1.560 -2.427 1.00 0.00 H new ATOM 244 N THR A 17 -2.141 -2.177 -0.402 1.00 0.00 N ATOM 245 CA THR A 17 -2.261 -1.674 0.978 1.00 0.00 C ATOM 246 C THR A 17 -0.937 -1.122 1.530 1.00 0.00 C ATOM 247 O THR A 17 -0.887 -0.678 2.680 1.00 0.00 O ATOM 248 CB THR A 17 -2.931 -2.740 1.862 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.184 -2.257 3.158 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.125 -4.028 1.982 1.00 0.00 C ATOM 0 H THR A 17 -1.937 -3.175 -0.456 1.00 0.00 H new ATOM 0 HA THR A 17 -2.916 -0.803 0.981 1.00 0.00 H new ATOM 0 HB THR A 17 -3.868 -2.969 1.353 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.479 -1.324 3.108 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.658 -4.733 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.988 -4.465 0.993 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.151 -3.808 2.419 1.00 0.00 H new ATOM 258 N GLU A 18 0.134 -1.137 0.725 1.00 0.00 N ATOM 259 CA GLU A 18 1.519 -0.938 1.164 1.00 0.00 C ATOM 260 C GLU A 18 2.326 0.054 0.290 1.00 0.00 C ATOM 261 O GLU A 18 2.204 0.053 -0.930 1.00 0.00 O ATOM 262 CB GLU A 18 2.213 -2.313 1.239 1.00 0.00 C ATOM 263 CG GLU A 18 1.560 -3.278 2.249 1.00 0.00 C ATOM 264 CD GLU A 18 2.563 -4.049 3.114 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.579 -4.564 2.592 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.337 -4.143 4.346 1.00 0.00 O ATOM 0 H GLU A 18 0.056 -1.293 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 18 1.487 -0.471 2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.201 -2.772 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.259 -2.169 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.895 -2.710 2.900 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.941 -3.992 1.706 1.00 0.00 H new ATOM 273 N ARG A 19 3.169 0.853 0.967 1.00 0.00 N ATOM 274 CA ARG A 19 4.197 1.848 0.530 1.00 0.00 C ATOM 275 C ARG A 19 4.884 1.570 -0.800 1.00 0.00 C ATOM 276 O ARG A 19 4.361 2.125 -1.786 1.00 0.00 O ATOM 277 CB ARG A 19 5.169 1.985 1.723 1.00 0.00 C ATOM 278 CG ARG A 19 4.520 2.342 3.087 1.00 0.00 C ATOM 279 CD ARG A 19 5.081 1.568 4.295 1.00 0.00 C ATOM 280 NE ARG A 19 5.197 0.121 4.037 1.00 0.00 N ATOM 281 CZ ARG A 19 5.120 -0.888 4.875 1.00 0.00 C ATOM 282 NH1 ARG A 19 5.047 -0.786 6.165 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.177 -2.085 4.392 1.00 0.00 N ATOM 284 OXT ARG A 19 5.979 0.959 -0.780 1.00 0.00 O ATOM 0 H ARG A 19 3.151 0.819 1.986 1.00 0.00 H new ATOM 0 HA ARG A 19 3.708 2.793 0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.711 1.046 1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.905 2.751 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.649 3.409 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.448 2.157 3.022 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.062 1.967 4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.434 1.729 5.157 1.00 0.00 H new ATOM 0 HE ARG A 19 5.361 -0.135 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.046 0.134 6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.990 -1.626 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.279 -2.225 3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.120 -2.890 5.016 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -6.428 -2.949 3.987 1.00 0.00 O ATOM 300 C5' DT B 20 -7.749 -3.473 4.089 1.00 0.00 C ATOM 301 C4' DT B 20 -8.828 -2.412 4.360 1.00 0.00 C ATOM 302 O4' DT B 20 -8.595 -1.746 5.594 1.00 0.00 O ATOM 303 C3' DT B 20 -8.938 -1.318 3.285 1.00 0.00 C ATOM 304 O3' DT B 20 -10.259 -1.249 2.760 1.00 0.00 O ATOM 305 C2' DT B 20 -8.676 -0.018 4.042 1.00 0.00 C ATOM 306 C1' DT B 20 -9.104 -0.434 5.446 1.00 0.00 C ATOM 307 N1 DT B 20 -8.657 0.444 6.564 1.00 0.00 N ATOM 308 C2 DT B 20 -9.623 0.851 7.496 1.00 0.00 C ATOM 309 O2 DT B 20 -10.814 0.543 7.424 1.00 0.00 O ATOM 310 N3 DT B 20 -9.187 1.607 8.558 1.00 0.00 N ATOM 311 C4 DT B 20 -7.876 1.898 8.855 1.00 0.00 C ATOM 312 O4 DT B 20 -7.623 2.466 9.919 1.00 0.00 O ATOM 313 C5 DT B 20 -6.914 1.458 7.842 1.00 0.00 C ATOM 314 C7 DT B 20 -5.435 1.742 8.022 1.00 0.00 C ATOM 315 C6 DT B 20 -7.325 0.762 6.745 1.00 0.00 C ATOM 0 H5' DT B 20 -7.774 -4.213 4.889 1.00 0.00 H new ATOM 0 H5'' DT B 20 -7.993 -3.995 3.164 1.00 0.00 H new ATOM 0 H4' DT B 20 -9.756 -2.984 4.368 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.253 -1.506 2.459 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.630 0.285 3.999 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.265 0.814 3.657 1.00 0.00 H new ATOM 0 HO5' DT B 20 -5.798 -3.680 3.816 1.00 0.00 H new ATOM 0 H1' DT B 20 -10.189 -0.359 5.522 1.00 0.00 H new ATOM 0 H3 DT B 20 -9.900 1.986 9.182 1.00 0.00 H new ATOM 0 H71 DT B 20 -4.852 0.957 7.539 1.00 0.00 H new ATOM 0 H72 DT B 20 -5.192 2.704 7.571 1.00 0.00 H new ATOM 0 H73 DT B 20 -5.196 1.769 9.085 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.599 0.455 6.007 1.00 0.00 H new ATOM 329 P DA B 21 -10.605 -1.866 1.331 1.00 0.00 P ATOM 330 OP1 DA B 21 -11.930 -1.371 0.910 1.00 0.00 O ATOM 331 OP2 DA B 21 -10.326 -3.320 1.325 1.00 0.00 O ATOM 332 O5' DA B 21 -9.505 -1.194 0.429 1.00 0.00 O ATOM 333 C5' DA B 21 -9.442 0.207 0.219 1.00 0.00 C ATOM 334 C4' DA B 21 -7.985 0.671 0.082 1.00 0.00 C ATOM 335 O4' DA B 21 -7.421 1.018 1.337 1.00 0.00 O ATOM 336 C3' DA B 21 -7.002 -0.361 -0.531 1.00 0.00 C ATOM 337 O3' DA B 21 -6.473 -0.021 -1.811 1.00 0.00 O ATOM 338 C2' DA B 21 -5.949 -0.417 0.577 1.00 0.00 C ATOM 339 C1' DA B 21 -6.022 0.950 1.171 1.00 0.00 C ATOM 340 N9 DA B 21 -5.256 1.078 2.434 1.00 0.00 N ATOM 341 C8 DA B 21 -5.026 0.114 3.372 1.00 0.00 C ATOM 342 N7 DA B 21 -4.458 0.544 4.472 1.00 0.00 N ATOM 343 C5 DA B 21 -4.206 1.902 4.178 1.00 0.00 C ATOM 344 C6 DA B 21 -3.634 3.014 4.855 1.00 0.00 C ATOM 345 N6 DA B 21 -3.123 3.025 6.068 1.00 0.00 N ATOM 346 N1 DA B 21 -3.582 4.214 4.284 1.00 0.00 N ATOM 347 C2 DA B 21 -3.974 4.330 3.027 1.00 0.00 C ATOM 348 N3 DA B 21 -4.494 3.387 2.248 1.00 0.00 N ATOM 349 C4 DA B 21 -4.621 2.201 2.905 1.00 0.00 C ATOM 0 H5' DA B 21 -9.917 0.726 1.051 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.999 0.470 -0.680 1.00 0.00 H new ATOM 0 H4' DA B 21 -8.081 1.519 -0.596 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.470 -1.315 -0.775 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.175 -1.190 1.312 1.00 0.00 H new ATOM 0 H2'' DA B 21 -4.957 -0.634 0.182 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.583 1.755 0.582 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.291 -0.922 3.220 1.00 0.00 H new ATOM 0 H61 DA B 21 -2.738 3.888 6.452 1.00 0.00 H new ATOM 0 H62 DA B 21 -3.112 2.170 6.624 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.858 5.306 2.580 1.00 0.00 H new ATOM 361 P DC B 22 -7.433 0.443 -3.011 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.769 -0.149 -2.808 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.811 0.183 -4.320 1.00 0.00 O ATOM 364 O5' DC B 22 -7.453 2.012 -2.737 1.00 0.00 O ATOM 365 C5' DC B 22 -8.539 2.865 -3.056 1.00 0.00 C ATOM 366 C4' DC B 22 -8.385 4.236 -2.370 1.00 0.00 C ATOM 367 O4' DC B 22 -9.025 4.229 -1.086 1.00 0.00 O ATOM 368 C3' DC B 22 -6.928 4.698 -2.151 1.00 0.00 C ATOM 369 O3' DC B 22 -6.816 6.078 -2.498 1.00 0.00 O ATOM 370 C2' DC B 22 -6.787 4.412 -0.657 1.00 0.00 C ATOM 371 C1' DC B 22 -8.160 4.851 -0.152 1.00 0.00 C ATOM 372 N1 DC B 22 -8.484 4.488 1.264 1.00 0.00 N ATOM 373 C2 DC B 22 -9.620 5.039 1.870 1.00 0.00 C ATOM 374 O2 DC B 22 -10.380 5.786 1.256 1.00 0.00 O ATOM 375 N3 DC B 22 -9.912 4.790 3.176 1.00 0.00 N ATOM 376 C4 DC B 22 -9.097 4.015 3.865 1.00 0.00 C ATOM 377 N4 DC B 22 -9.398 3.803 5.114 1.00 0.00 N ATOM 378 C5 DC B 22 -7.932 3.423 3.310 1.00 0.00 C ATOM 379 C6 DC B 22 -7.653 3.705 2.018 1.00 0.00 C ATOM 0 H5' DC B 22 -9.474 2.401 -2.743 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.595 2.999 -4.136 1.00 0.00 H new ATOM 0 H4' DC B 22 -8.852 4.935 -3.064 1.00 0.00 H new ATOM 0 H3' DC B 22 -6.152 4.216 -2.746 1.00 0.00 H new ATOM 0 H2' DC B 22 -6.589 3.359 -0.454 1.00 0.00 H new ATOM 0 H2'' DC B 22 -5.977 4.982 -0.202 1.00 0.00 H new ATOM 0 H1' DC B 22 -8.241 5.937 -0.103 1.00 0.00 H new ATOM 0 H41 DC B 22 -8.799 3.211 5.689 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.232 4.229 5.517 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.296 2.775 3.895 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.755 3.304 1.571 1.00 0.00 H new ATOM 391 P DG B 23 -5.510 6.983 -2.276 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.321 7.184 -0.824 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.758 8.179 -3.110 1.00 0.00 O ATOM 394 O5' DG B 23 -4.210 6.253 -2.887 1.00 0.00 O ATOM 395 C5' DG B 23 -3.688 5.059 -2.318 1.00 0.00 C ATOM 396 C4' DG B 23 -2.160 4.964 -2.223 1.00 0.00 C ATOM 397 O4' DG B 23 -1.426 4.681 -3.406 1.00 0.00 O ATOM 398 C3' DG B 23 -1.425 6.209 -1.758 1.00 0.00 C ATOM 399 O3' DG B 23 -1.779 6.643 -0.458 1.00 0.00 O ATOM 400 C2' DG B 23 -0.018 5.629 -1.846 1.00 0.00 C ATOM 401 C1' DG B 23 -0.064 4.611 -2.986 1.00 0.00 C ATOM 402 N9 DG B 23 1.028 4.823 -3.988 1.00 0.00 N ATOM 403 C8 DG B 23 2.334 4.362 -3.923 1.00 0.00 C ATOM 404 N7 DG B 23 2.992 4.482 -5.048 1.00 0.00 N ATOM 405 C5 DG B 23 2.092 5.126 -5.903 1.00 0.00 C ATOM 406 C6 DG B 23 2.200 5.505 -7.289 1.00 0.00 C ATOM 407 O6 DG B 23 3.123 5.315 -8.084 1.00 0.00 O ATOM 408 N1 DG B 23 1.080 6.147 -7.771 1.00 0.00 N ATOM 409 C2 DG B 23 0.003 6.451 -7.012 1.00 0.00 C ATOM 410 N2 DG B 23 -0.989 7.081 -7.582 1.00 0.00 N ATOM 411 N3 DG B 23 -0.150 6.106 -5.737 1.00 0.00 N ATOM 412 C4 DG B 23 0.924 5.425 -5.231 1.00 0.00 C ATOM 0 H5' DG B 23 -4.048 4.214 -2.905 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.101 4.949 -1.315 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.165 4.138 -1.511 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.618 7.121 -2.324 1.00 0.00 H new ATOM 0 H2' DG B 23 0.716 6.409 -2.047 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.270 5.154 -0.908 1.00 0.00 H new ATOM 0 H1' DG B 23 0.171 3.580 -2.723 1.00 0.00 H new ATOM 0 H8 DG B 23 2.768 3.943 -3.027 1.00 0.00 H new ATOM 0 H1 DG B 23 1.062 6.408 -8.757 1.00 0.00 H new ATOM 0 H21 DG B 23 -1.817 7.326 -7.039 1.00 0.00 H new ATOM 0 H22 DG B 23 -0.936 7.328 -8.570 1.00 0.00 H new ATOM 424 P DC B 24 -1.063 7.902 0.186 1.00 0.00 P ATOM 425 OP1 DC B 24 -1.807 8.205 1.424 1.00 0.00 O ATOM 426 OP2 DC B 24 -0.922 8.949 -0.851 1.00 0.00 O ATOM 427 O5' DC B 24 0.364 7.333 0.574 1.00 0.00 O ATOM 428 C5' DC B 24 1.182 7.932 1.565 1.00 0.00 C ATOM 429 C4' DC B 24 2.499 7.157 1.707 1.00 0.00 C ATOM 430 O4' DC B 24 2.282 5.878 2.290 1.00 0.00 O ATOM 431 C3' DC B 24 3.182 6.952 0.354 1.00 0.00 C ATOM 432 O3' DC B 24 4.503 7.490 0.302 1.00 0.00 O ATOM 433 C2' DC B 24 3.054 5.459 0.088 1.00 0.00 C ATOM 434 C1' DC B 24 2.466 4.824 1.354 1.00 0.00 C ATOM 435 N1 DC B 24 1.267 3.939 1.134 1.00 0.00 N ATOM 436 C2 DC B 24 0.203 3.875 2.063 1.00 0.00 C ATOM 437 O2 DC B 24 0.244 4.378 3.187 1.00 0.00 O ATOM 438 N3 DC B 24 -0.931 3.191 1.770 1.00 0.00 N ATOM 439 C4 DC B 24 -1.017 2.563 0.621 1.00 0.00 C ATOM 440 N4 DC B 24 -2.174 2.024 0.378 1.00 0.00 N ATOM 441 C5 DC B 24 0.055 2.499 -0.307 1.00 0.00 C ATOM 442 C6 DC B 24 1.194 3.152 0.005 1.00 0.00 C ATOM 0 H5' DC B 24 0.656 7.947 2.520 1.00 0.00 H new ATOM 0 H5'' DC B 24 1.389 8.968 1.298 1.00 0.00 H new ATOM 0 H4' DC B 24 3.140 7.758 2.352 1.00 0.00 H new ATOM 0 H3' DC B 24 2.710 7.514 -0.452 1.00 0.00 H new ATOM 0 H2' DC B 24 2.408 5.275 -0.771 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.026 5.025 -0.145 1.00 0.00 H new ATOM 0 H1' DC B 24 3.165 4.091 1.758 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.327 1.516 -0.493 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.929 2.109 1.059 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.038 1.947 -1.231 1.00 0.00 H new ATOM 0 H6 DC B 24 2.057 3.057 -0.637 1.00 0.00 H new ATOM 454 P DC B 25 5.786 6.910 1.074 1.00 0.00 P ATOM 455 OP1 DC B 25 5.385 5.947 2.125 1.00 0.00 O ATOM 456 OP2 DC B 25 6.656 8.044 1.436 1.00 0.00 O ATOM 457 O5' DC B 25 6.584 6.147 -0.065 1.00 0.00 O ATOM 458 C5' DC B 25 6.933 4.787 0.075 1.00 0.00 C ATOM 459 C4' DC B 25 7.666 4.193 -1.118 1.00 0.00 C ATOM 460 O4' DC B 25 6.709 3.729 -2.069 1.00 0.00 O ATOM 461 C3' DC B 25 8.637 5.101 -1.883 1.00 0.00 C ATOM 462 O3' DC B 25 9.995 5.066 -1.459 1.00 0.00 O ATOM 463 C2' DC B 25 8.434 4.399 -3.220 1.00 0.00 C ATOM 464 C1' DC B 25 6.936 4.318 -3.344 1.00 0.00 C ATOM 465 N1 DC B 25 6.147 5.575 -3.464 1.00 0.00 N ATOM 466 C2 DC B 25 6.493 6.627 -4.333 1.00 0.00 C ATOM 467 O2 DC B 25 7.504 6.618 -5.041 1.00 0.00 O ATOM 468 N3 DC B 25 5.692 7.718 -4.430 1.00 0.00 N ATOM 469 C4 DC B 25 4.554 7.728 -3.761 1.00 0.00 C ATOM 470 N4 DC B 25 3.800 8.771 -3.915 1.00 0.00 N ATOM 471 C5 DC B 25 4.131 6.676 -2.914 1.00 0.00 C ATOM 472 C6 DC B 25 4.957 5.619 -2.795 1.00 0.00 C ATOM 0 H5' DC B 25 6.026 4.209 0.251 1.00 0.00 H new ATOM 0 H5'' DC B 25 7.559 4.676 0.961 1.00 0.00 H new ATOM 0 H4' DC B 25 8.281 3.415 -0.667 1.00 0.00 H new ATOM 0 H3' DC B 25 8.450 6.172 -1.803 1.00 0.00 H new ATOM 0 H2' DC B 25 8.876 4.963 -4.042 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.893 3.410 -3.229 1.00 0.00 H new ATOM 0 HO3' DC B 25 10.526 5.677 -2.011 1.00 0.00 H new ATOM 0 H1' DC B 25 6.623 3.823 -4.263 1.00 0.00 H new ATOM 0 H41 DC B 25 2.909 8.833 -3.423 1.00 0.00 H new ATOM 0 H42 DC B 25 4.098 9.529 -4.529 1.00 0.00 H new ATOM 0 H5 DC B 25 3.189 6.719 -2.387 1.00 0.00 H new ATOM 0 H6 DC B 25 4.674 4.792 -2.160 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.207 -5.290 -3.656 1.00 0.00 ZN