USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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+ -113:sc= 0 (180deg=-0.246) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -151:sc=-0.00562 (180deg=-0.348) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 13 MET CE :methyl -178:sc= -0.0441 (180deg=-0.0817) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 105:sc= -1.91! USER MOD Single : A 17 THR OG1 : rot 60:sc= 1.4 USER MOD Single : B 20 DT C7 :methyl 150:sc= -0.51 (180deg=-0.51) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0216 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.334 -8.787 -13.742 1.00 0.00 N ATOM 2 CA LYS A 1 4.480 -7.601 -13.977 1.00 0.00 C ATOM 3 C LYS A 1 3.292 -7.578 -12.991 1.00 0.00 C ATOM 4 O LYS A 1 2.146 -7.350 -13.374 1.00 0.00 O ATOM 5 CB LYS A 1 4.025 -7.507 -15.460 1.00 0.00 C ATOM 6 CG LYS A 1 5.078 -7.056 -16.495 1.00 0.00 C ATOM 7 CD LYS A 1 6.004 -8.113 -17.130 1.00 0.00 C ATOM 8 CE LYS A 1 5.231 -9.186 -17.914 1.00 0.00 C ATOM 9 NZ LYS A 1 6.084 -9.897 -18.901 1.00 0.00 N ATOM 0 H1 LYS A 1 6.262 -8.481 -13.385 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.881 -9.408 -13.042 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.460 -9.306 -14.634 1.00 0.00 H new ATOM 0 HA LYS A 1 5.076 -6.709 -13.784 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.653 -8.486 -15.762 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.183 -6.816 -15.512 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.549 -6.553 -17.305 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.711 -6.309 -16.016 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.709 -7.618 -17.798 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.591 -8.593 -16.347 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.810 -9.909 -17.215 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.393 -8.719 -18.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.515 -10.609 -19.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.465 -9.214 -19.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.869 -10.367 -18.407 1.00 0.00 H new ATOM 25 N GLY A 2 3.546 -7.779 -11.691 1.00 0.00 N ATOM 26 CA GLY A 2 2.569 -7.746 -10.588 1.00 0.00 C ATOM 27 C GLY A 2 2.971 -6.756 -9.484 1.00 0.00 C ATOM 28 O GLY A 2 3.886 -5.955 -9.684 1.00 0.00 O ATOM 0 H GLY A 2 4.490 -7.980 -11.360 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.590 -7.471 -10.981 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.473 -8.744 -10.161 1.00 0.00 H new ATOM 32 N CYS A 3 2.325 -6.820 -8.314 1.00 0.00 N ATOM 33 CA CYS A 3 2.758 -6.076 -7.129 1.00 0.00 C ATOM 34 C CYS A 3 4.084 -6.627 -6.607 1.00 0.00 C ATOM 35 O CYS A 3 4.278 -7.843 -6.509 1.00 0.00 O ATOM 36 CB CYS A 3 1.644 -6.094 -6.081 1.00 0.00 C ATOM 37 SG CYS A 3 2.007 -5.110 -4.609 1.00 0.00 S ATOM 0 H CYS A 3 1.491 -7.387 -8.164 1.00 0.00 H new ATOM 0 HA CYS A 3 2.943 -5.033 -7.387 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.725 -5.724 -6.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.458 -7.125 -5.780 1.00 0.00 H new ATOM 42 N TRP A 4 4.993 -5.712 -6.286 1.00 0.00 N ATOM 43 CA TRP A 4 6.294 -6.015 -5.689 1.00 0.00 C ATOM 44 C TRP A 4 6.268 -5.863 -4.166 1.00 0.00 C ATOM 45 O TRP A 4 7.181 -6.329 -3.486 1.00 0.00 O ATOM 46 CB TRP A 4 7.356 -5.123 -6.346 1.00 0.00 C ATOM 47 CG TRP A 4 7.446 -5.219 -7.844 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.239 -6.334 -8.578 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.754 -4.171 -8.814 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.419 -6.064 -9.917 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.738 -4.741 -10.124 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.059 -2.797 -8.717 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.007 -3.993 -11.277 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.333 -2.033 -9.869 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.307 -2.626 -11.144 1.00 0.00 C ATOM 0 H TRP A 4 4.844 -4.714 -6.436 1.00 0.00 H new ATOM 0 HA TRP A 4 6.546 -7.059 -5.876 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.151 -4.087 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.329 -5.375 -5.924 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.971 -7.299 -8.173 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.328 -6.756 -10.660 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.083 -2.324 -7.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.984 -4.458 -12.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.565 -0.983 -9.772 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.517 -2.031 -12.021 1.00 0.00 H new ATOM 66 N LYS A 5 5.220 -5.234 -3.620 1.00 0.00 N ATOM 67 CA LYS A 5 5.098 -4.919 -2.194 1.00 0.00 C ATOM 68 C LYS A 5 4.644 -6.134 -1.404 1.00 0.00 C ATOM 69 O LYS A 5 5.372 -6.621 -0.535 1.00 0.00 O ATOM 70 CB LYS A 5 4.141 -3.729 -1.995 1.00 0.00 C ATOM 71 CG LYS A 5 4.412 -2.524 -2.913 1.00 0.00 C ATOM 72 CD LYS A 5 5.863 -2.045 -2.932 1.00 0.00 C ATOM 73 CE LYS A 5 6.468 -1.867 -1.531 1.00 0.00 C ATOM 74 NZ LYS A 5 7.779 -2.522 -1.360 1.00 0.00 N ATOM 0 H LYS A 5 4.418 -4.924 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 5 6.080 -4.635 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.119 -4.071 -2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.204 -3.399 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.118 -2.786 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.775 -1.697 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.466 -2.760 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.917 -1.096 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.575 -0.802 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.774 -2.267 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.903 -2.797 -0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.825 -3.369 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.535 -1.862 -1.633 1.00 0.00 H new ATOM 88 N CYS A 6 3.474 -6.636 -1.791 1.00 0.00 N ATOM 89 CA CYS A 6 2.765 -7.748 -1.185 1.00 0.00 C ATOM 90 C CYS A 6 2.856 -9.043 -2.017 1.00 0.00 C ATOM 91 O CYS A 6 2.853 -10.143 -1.462 1.00 0.00 O ATOM 92 CB CYS A 6 1.328 -7.278 -0.949 1.00 0.00 C ATOM 93 SG CYS A 6 0.473 -6.774 -2.481 1.00 0.00 S ATOM 0 H CYS A 6 2.968 -6.249 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 6 3.227 -8.024 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.764 -8.080 -0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.337 -6.439 -0.253 1.00 0.00 H new ATOM 98 N GLY A 7 2.992 -8.929 -3.343 1.00 0.00 N ATOM 99 CA GLY A 7 3.045 -10.063 -4.282 1.00 0.00 C ATOM 100 C GLY A 7 1.702 -10.398 -4.950 1.00 0.00 C ATOM 101 O GLY A 7 1.502 -11.524 -5.407 1.00 0.00 O ATOM 0 H GLY A 7 3.070 -8.024 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.778 -9.842 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.401 -10.944 -3.749 1.00 0.00 H new ATOM 105 N LYS A 8 0.769 -9.440 -4.980 1.00 0.00 N ATOM 106 CA LYS A 8 -0.575 -9.535 -5.579 1.00 0.00 C ATOM 107 C LYS A 8 -0.679 -8.838 -6.918 1.00 0.00 C ATOM 108 O LYS A 8 -0.585 -7.626 -7.038 1.00 0.00 O ATOM 109 CB LYS A 8 -1.570 -8.936 -4.571 1.00 0.00 C ATOM 110 CG LYS A 8 -1.895 -9.882 -3.400 1.00 0.00 C ATOM 111 CD LYS A 8 -2.919 -9.243 -2.455 1.00 0.00 C ATOM 112 CE LYS A 8 -3.225 -10.106 -1.224 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.466 -9.696 -0.018 1.00 0.00 N ATOM 0 H LYS A 8 0.937 -8.524 -4.564 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.799 -10.582 -5.781 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.160 -8.007 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.494 -8.681 -5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.286 -10.824 -3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.983 -10.116 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.546 -8.273 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.844 -9.060 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.292 -10.054 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.996 -11.147 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.717 -10.317 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.446 -9.771 -0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.702 -8.712 0.223 1.00 0.00 H new ATOM 127 N GLU A 9 -0.909 -9.622 -7.954 1.00 0.00 N ATOM 128 CA GLU A 9 -1.019 -9.099 -9.300 1.00 0.00 C ATOM 129 C GLU A 9 -2.304 -8.289 -9.533 1.00 0.00 C ATOM 130 O GLU A 9 -3.229 -8.262 -8.717 1.00 0.00 O ATOM 131 CB GLU A 9 -0.909 -10.224 -10.313 1.00 0.00 C ATOM 132 CG GLU A 9 0.215 -11.247 -10.077 1.00 0.00 C ATOM 133 CD GLU A 9 0.246 -12.354 -11.135 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.458 -12.255 -12.171 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.966 -13.360 -10.918 1.00 0.00 O ATOM 0 H GLU A 9 -1.024 -10.633 -7.886 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.189 -8.405 -9.433 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.859 -10.758 -10.335 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.768 -9.783 -11.300 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.175 -10.730 -10.071 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.089 -11.696 -9.092 1.00 0.00 H new ATOM 142 N GLY A 10 -2.348 -7.612 -10.674 1.00 0.00 N ATOM 143 CA GLY A 10 -3.394 -6.670 -11.050 1.00 0.00 C ATOM 144 C GLY A 10 -3.123 -5.221 -10.593 1.00 0.00 C ATOM 145 O GLY A 10 -3.876 -4.301 -10.938 1.00 0.00 O ATOM 0 H GLY A 10 -1.628 -7.708 -11.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.509 -6.683 -12.134 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.340 -7.004 -10.625 1.00 0.00 H new ATOM 149 N HIS A 11 -2.054 -5.026 -9.809 1.00 0.00 N ATOM 150 CA HIS A 11 -1.578 -3.745 -9.283 1.00 0.00 C ATOM 151 C HIS A 11 -0.042 -3.687 -9.117 1.00 0.00 C ATOM 152 O HIS A 11 0.666 -4.588 -9.574 1.00 0.00 O ATOM 153 CB HIS A 11 -2.313 -3.436 -7.974 1.00 0.00 C ATOM 154 CG HIS A 11 -2.028 -4.319 -6.777 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.754 -5.384 -6.309 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.126 -4.029 -5.801 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.263 -5.736 -5.106 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.208 -4.967 -4.753 1.00 0.00 N ATOM 0 H HIS A 11 -1.467 -5.804 -9.509 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.808 -2.971 -10.016 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.081 -2.408 -7.695 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.384 -3.478 -8.173 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.533 -5.833 -6.790 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.441 -3.194 -5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.662 -6.534 -4.498 1.00 0.00 H new ATOM 166 N GLN A 12 0.480 -2.616 -8.497 1.00 0.00 N ATOM 167 CA GLN A 12 1.910 -2.401 -8.237 1.00 0.00 C ATOM 168 C GLN A 12 2.205 -1.714 -6.892 1.00 0.00 C ATOM 169 O GLN A 12 2.998 -2.242 -6.125 1.00 0.00 O ATOM 170 CB GLN A 12 2.530 -1.590 -9.382 1.00 0.00 C ATOM 171 CG GLN A 12 4.054 -1.813 -9.506 1.00 0.00 C ATOM 172 CD GLN A 12 4.835 -0.507 -9.672 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.687 -0.157 -8.870 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.596 0.277 -10.703 1.00 0.00 N ATOM 0 H GLN A 12 -0.102 -1.852 -8.152 1.00 0.00 H new ATOM 0 HA GLN A 12 2.361 -3.392 -8.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.048 -1.865 -10.320 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.333 -0.530 -9.221 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.413 -2.335 -8.619 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.253 -2.461 -10.360 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.891 0.014 -11.391 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.116 1.147 -10.813 1.00 0.00 H new ATOM 183 N MET A 13 1.586 -0.553 -6.619 1.00 0.00 N ATOM 184 CA MET A 13 1.751 0.248 -5.382 1.00 0.00 C ATOM 185 C MET A 13 0.540 1.157 -5.124 1.00 0.00 C ATOM 186 O MET A 13 -0.024 1.159 -4.034 1.00 0.00 O ATOM 187 CB MET A 13 2.983 1.172 -5.465 1.00 0.00 C ATOM 188 CG MET A 13 4.328 0.460 -5.614 1.00 0.00 C ATOM 189 SD MET A 13 5.786 1.511 -5.342 1.00 0.00 S ATOM 190 CE MET A 13 5.533 2.816 -6.569 1.00 0.00 C ATOM 0 H MET A 13 0.932 -0.126 -7.274 1.00 0.00 H new ATOM 0 HA MET A 13 1.864 -0.479 -4.578 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.853 1.847 -6.311 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.015 1.788 -4.567 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.362 -0.372 -4.911 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.388 0.033 -6.615 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.372 3.512 -6.538 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.465 2.373 -7.563 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.610 3.351 -6.346 1.00 0.00 H new ATOM 200 N LYS A 14 0.104 1.897 -6.155 1.00 0.00 N ATOM 201 CA LYS A 14 -1.046 2.828 -6.146 1.00 0.00 C ATOM 202 C LYS A 14 -2.283 2.236 -5.488 1.00 0.00 C ATOM 203 O LYS A 14 -3.034 2.859 -4.752 1.00 0.00 O ATOM 204 CB LYS A 14 -1.484 3.131 -7.595 1.00 0.00 C ATOM 205 CG LYS A 14 -2.366 4.390 -7.754 1.00 0.00 C ATOM 206 CD LYS A 14 -3.825 3.992 -8.049 1.00 0.00 C ATOM 207 CE LYS A 14 -4.764 5.169 -8.332 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.305 5.799 -7.103 1.00 0.00 N ATOM 0 H LYS A 14 0.564 1.864 -7.065 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.704 3.707 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.593 3.248 -8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.030 2.271 -7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.323 4.989 -6.844 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.981 5.011 -8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.838 3.320 -8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.213 3.431 -7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.228 5.921 -8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.593 4.823 -8.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.932 6.587 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.843 5.094 -6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.520 6.158 -6.523 1.00 0.00 H new ATOM 222 N ASP A 15 -2.527 1.013 -5.914 1.00 0.00 N ATOM 223 CA ASP A 15 -3.724 0.241 -5.673 1.00 0.00 C ATOM 224 C ASP A 15 -3.526 -0.740 -4.510 1.00 0.00 C ATOM 225 O ASP A 15 -4.506 -1.287 -3.985 1.00 0.00 O ATOM 226 CB ASP A 15 -3.957 -0.512 -6.981 1.00 0.00 C ATOM 227 CG ASP A 15 -5.403 -0.443 -7.459 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.827 0.642 -7.920 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.133 -1.453 -7.357 1.00 0.00 O ATOM 0 H ASP A 15 -1.847 0.500 -6.475 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.570 0.869 -5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.305 -0.100 -7.752 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.674 -1.556 -6.848 1.00 0.00 H new ATOM 234 N CYS A 16 -2.254 -0.955 -4.139 1.00 0.00 N ATOM 235 CA CYS A 16 -1.844 -1.842 -3.080 1.00 0.00 C ATOM 236 C CYS A 16 -2.337 -1.307 -1.729 1.00 0.00 C ATOM 237 O CYS A 16 -2.715 -0.144 -1.557 1.00 0.00 O ATOM 238 CB CYS A 16 -0.319 -2.070 -3.137 1.00 0.00 C ATOM 239 SG CYS A 16 -0.002 -3.630 -2.286 1.00 0.00 S ATOM 0 H CYS A 16 -1.468 -0.492 -4.595 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.303 -2.822 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.028 -2.114 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.214 -1.250 -2.656 1.00 0.00 H new ATOM 0 HG CYS A 16 0.260 -4.556 -3.160 1.00 0.00 H new ATOM 244 N THR A 17 -2.321 -2.186 -0.738 1.00 0.00 N ATOM 245 CA THR A 17 -2.603 -1.840 0.658 1.00 0.00 C ATOM 246 C THR A 17 -1.337 -1.413 1.414 1.00 0.00 C ATOM 247 O THR A 17 -1.452 -0.864 2.516 1.00 0.00 O ATOM 248 CB THR A 17 -3.347 -3.003 1.330 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.730 -2.666 2.639 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.562 -4.305 1.423 1.00 0.00 C ATOM 0 H THR A 17 -2.110 -3.174 -0.877 1.00 0.00 H new ATOM 0 HA THR A 17 -3.254 -0.966 0.685 1.00 0.00 H new ATOM 0 HB THR A 17 -4.203 -3.171 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.316 -1.881 2.617 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.173 -5.064 1.912 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.298 -4.643 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.653 -4.141 2.002 1.00 0.00 H new ATOM 258 N GLU A 18 -0.143 -1.636 0.839 1.00 0.00 N ATOM 259 CA GLU A 18 1.153 -1.372 1.473 1.00 0.00 C ATOM 260 C GLU A 18 2.203 -0.854 0.469 1.00 0.00 C ATOM 261 O GLU A 18 2.583 -1.579 -0.438 1.00 0.00 O ATOM 262 CB GLU A 18 1.694 -2.638 2.192 1.00 0.00 C ATOM 263 CG GLU A 18 0.626 -3.445 2.946 1.00 0.00 C ATOM 264 CD GLU A 18 1.168 -4.350 4.049 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.939 -5.297 3.766 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.778 -4.169 5.228 1.00 0.00 O ATOM 0 H GLU A 18 -0.054 -2.015 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 18 0.980 -0.588 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.168 -3.286 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.469 -2.337 2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.091 -2.751 3.384 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.080 -4.057 2.229 1.00 0.00 H new ATOM 273 N ARG A 19 2.754 0.341 0.724 1.00 0.00 N ATOM 274 CA ARG A 19 4.069 0.843 0.238 1.00 0.00 C ATOM 275 C ARG A 19 4.290 1.006 -1.279 1.00 0.00 C ATOM 276 O ARG A 19 5.477 0.948 -1.685 1.00 0.00 O ATOM 277 CB ARG A 19 5.149 -0.020 0.927 1.00 0.00 C ATOM 278 CG ARG A 19 5.119 -0.095 2.460 1.00 0.00 C ATOM 279 CD ARG A 19 4.611 1.126 3.258 1.00 0.00 C ATOM 280 NE ARG A 19 3.490 0.764 4.143 1.00 0.00 N ATOM 281 CZ ARG A 19 3.539 -0.049 5.175 1.00 0.00 C ATOM 282 NH1 ARG A 19 4.654 -0.564 5.609 1.00 0.00 N ATOM 283 NH2 ARG A 19 2.440 -0.350 5.786 1.00 0.00 N ATOM 284 OXT ARG A 19 3.361 1.463 -1.965 1.00 0.00 O ATOM 0 H ARG A 19 2.276 1.029 1.306 1.00 0.00 H new ATOM 0 HA ARG A 19 4.123 1.895 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.068 -1.035 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.126 0.359 0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.501 -0.949 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.132 -0.312 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.426 1.539 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.293 1.907 2.567 1.00 0.00 H new ATOM 0 HE ARG A 19 2.585 1.186 3.934 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.534 -0.340 5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.647 -1.191 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.554 0.042 5.465 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.459 -0.979 6.589 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.162 -2.441 3.904 1.00 0.00 O ATOM 300 C5' DT B 20 -9.557 -2.311 4.131 1.00 0.00 C ATOM 301 C4' DT B 20 -9.904 -0.948 4.751 1.00 0.00 C ATOM 302 O4' DT B 20 -9.240 -0.739 5.991 1.00 0.00 O ATOM 303 C3' DT B 20 -9.555 0.248 3.854 1.00 0.00 C ATOM 304 O3' DT B 20 -10.689 1.060 3.569 1.00 0.00 O ATOM 305 C2' DT B 20 -8.617 1.081 4.714 1.00 0.00 C ATOM 306 C1' DT B 20 -9.087 0.660 6.103 1.00 0.00 C ATOM 307 N1 DT B 20 -8.190 1.041 7.228 1.00 0.00 N ATOM 308 C2 DT B 20 -8.722 1.869 8.231 1.00 0.00 C ATOM 309 O2 DT B 20 -9.885 2.275 8.231 1.00 0.00 O ATOM 310 N3 DT B 20 -7.869 2.243 9.241 1.00 0.00 N ATOM 311 C4 DT B 20 -6.549 1.882 9.356 1.00 0.00 C ATOM 312 O4 DT B 20 -5.899 2.329 10.296 1.00 0.00 O ATOM 313 C5 DT B 20 -6.058 1.002 8.294 1.00 0.00 C ATOM 314 C7 DT B 20 -4.624 0.513 8.319 1.00 0.00 C ATOM 315 C6 DT B 20 -6.879 0.611 7.280 1.00 0.00 C ATOM 0 H5' DT B 20 -9.895 -3.109 4.792 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.092 -2.430 3.189 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.985 -0.994 4.887 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.147 -0.092 2.902 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.568 0.842 4.539 1.00 0.00 H new ATOM 0 H2'' DT B 20 -8.733 2.151 4.541 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.975 -3.319 3.511 1.00 0.00 H new ATOM 0 H1' DT B 20 -10.004 1.185 6.370 1.00 0.00 H new ATOM 0 H3 DT B 20 -8.251 2.843 9.972 1.00 0.00 H new ATOM 0 H71 DT B 20 -4.565 -0.467 7.845 1.00 0.00 H new ATOM 0 H72 DT B 20 -3.990 1.216 7.779 1.00 0.00 H new ATOM 0 H73 DT B 20 -4.283 0.437 9.352 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.500 -0.043 6.508 1.00 0.00 H new ATOM 329 P DA B 21 -11.516 0.870 2.217 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.404 2.047 2.041 1.00 0.00 O ATOM 331 OP2 DA B 21 -12.089 -0.496 2.176 1.00 0.00 O ATOM 332 O5' DA B 21 -10.374 0.947 1.104 1.00 0.00 O ATOM 333 C5' DA B 21 -9.574 2.112 0.942 1.00 0.00 C ATOM 334 C4' DA B 21 -8.097 1.772 0.687 1.00 0.00 C ATOM 335 O4' DA B 21 -7.380 1.635 1.899 1.00 0.00 O ATOM 336 C3' DA B 21 -7.791 0.473 -0.096 1.00 0.00 C ATOM 337 O3' DA B 21 -7.207 0.708 -1.374 1.00 0.00 O ATOM 338 C2' DA B 21 -6.800 -0.203 0.868 1.00 0.00 C ATOM 339 C1' DA B 21 -6.185 0.969 1.565 1.00 0.00 C ATOM 340 N9 DA B 21 -5.339 0.596 2.723 1.00 0.00 N ATOM 341 C8 DA B 21 -5.466 -0.476 3.556 1.00 0.00 C ATOM 342 N7 DA B 21 -4.629 -0.491 4.568 1.00 0.00 N ATOM 343 C5 DA B 21 -3.847 0.655 4.335 1.00 0.00 C ATOM 344 C6 DA B 21 -2.777 1.314 4.995 1.00 0.00 C ATOM 345 N6 DA B 21 -2.181 0.902 6.098 1.00 0.00 N ATOM 346 N1 DA B 21 -2.309 2.478 4.544 1.00 0.00 N ATOM 347 C2 DA B 21 -2.790 2.947 3.398 1.00 0.00 C ATOM 348 N3 DA B 21 -3.718 2.399 2.626 1.00 0.00 N ATOM 349 C4 DA B 21 -4.235 1.272 3.176 1.00 0.00 C ATOM 0 H5' DA B 21 -9.653 2.732 1.835 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.958 2.701 0.110 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.793 2.621 0.074 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.678 -0.112 -0.340 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.303 -0.873 1.565 1.00 0.00 H new ATOM 0 H2'' DA B 21 -6.056 -0.797 0.337 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.468 1.554 0.990 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.199 -1.253 3.396 1.00 0.00 H new ATOM 0 H61 DA B 21 -1.417 1.447 6.499 1.00 0.00 H new ATOM 0 H62 DA B 21 -2.484 0.039 6.550 1.00 0.00 H new ATOM 0 H2 DA B 21 -2.377 3.884 3.055 1.00 0.00 H new ATOM 361 P DC B 22 -7.929 1.617 -2.495 1.00 0.00 P ATOM 362 OP1 DC B 22 -9.378 1.655 -2.204 1.00 0.00 O ATOM 363 OP2 DC B 22 -7.480 1.090 -3.804 1.00 0.00 O ATOM 364 O5' DC B 22 -7.286 3.072 -2.219 1.00 0.00 O ATOM 365 C5' DC B 22 -8.077 4.235 -1.942 1.00 0.00 C ATOM 366 C4' DC B 22 -7.397 5.337 -1.099 1.00 0.00 C ATOM 367 O4' DC B 22 -7.760 5.233 0.281 1.00 0.00 O ATOM 368 C3' DC B 22 -5.862 5.371 -1.145 1.00 0.00 C ATOM 369 O3' DC B 22 -5.398 6.685 -1.455 1.00 0.00 O ATOM 370 C2' DC B 22 -5.478 4.991 0.282 1.00 0.00 C ATOM 371 C1' DC B 22 -6.636 5.608 1.065 1.00 0.00 C ATOM 372 N1 DC B 22 -6.798 5.196 2.493 1.00 0.00 N ATOM 373 C2 DC B 22 -7.401 6.075 3.405 1.00 0.00 C ATOM 374 O2 DC B 22 -7.796 7.188 3.048 1.00 0.00 O ATOM 375 N3 DC B 22 -7.573 5.719 4.711 1.00 0.00 N ATOM 376 C4 DC B 22 -7.122 4.543 5.100 1.00 0.00 C ATOM 377 N4 DC B 22 -7.275 4.251 6.356 1.00 0.00 N ATOM 378 C5 DC B 22 -6.482 3.622 4.239 1.00 0.00 C ATOM 379 C6 DC B 22 -6.336 3.994 2.948 1.00 0.00 C ATOM 0 H5' DC B 22 -8.983 3.918 -1.425 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.388 4.672 -2.891 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.763 6.252 -1.565 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.434 4.714 -1.902 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.415 3.912 0.419 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.514 5.406 0.575 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.475 6.679 1.189 1.00 0.00 H new ATOM 0 H41 DC B 22 -6.946 3.355 6.715 1.00 0.00 H new ATOM 0 H42 DC B 22 -7.725 4.918 6.983 1.00 0.00 H new ATOM 0 H5 DC B 22 -6.127 2.667 4.596 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.842 3.325 2.259 1.00 0.00 H new ATOM 391 P DG B 23 -5.194 7.170 -2.963 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.284 8.643 -2.942 1.00 0.00 O ATOM 393 OP2 DG B 23 -6.077 6.397 -3.861 1.00 0.00 O ATOM 394 O5' DG B 23 -3.665 6.817 -3.249 1.00 0.00 O ATOM 395 C5' DG B 23 -3.265 5.482 -3.496 1.00 0.00 C ATOM 396 C4' DG B 23 -1.979 5.050 -2.785 1.00 0.00 C ATOM 397 O4' DG B 23 -0.963 4.937 -3.747 1.00 0.00 O ATOM 398 C3' DG B 23 -1.347 5.985 -1.751 1.00 0.00 C ATOM 399 O3' DG B 23 -1.921 5.830 -0.455 1.00 0.00 O ATOM 400 C2' DG B 23 0.101 5.490 -1.816 1.00 0.00 C ATOM 401 C1' DG B 23 0.241 4.644 -3.078 1.00 0.00 C ATOM 402 N9 DG B 23 1.469 4.964 -3.871 1.00 0.00 N ATOM 403 C8 DG B 23 2.766 4.561 -3.615 1.00 0.00 C ATOM 404 N7 DG B 23 3.639 5.017 -4.480 1.00 0.00 N ATOM 405 C5 DG B 23 2.874 5.741 -5.404 1.00 0.00 C ATOM 406 C6 DG B 23 3.238 6.446 -6.614 1.00 0.00 C ATOM 407 O6 DG B 23 4.334 6.571 -7.165 1.00 0.00 O ATOM 408 N1 DG B 23 2.178 7.072 -7.235 1.00 0.00 N ATOM 409 C2 DG B 23 0.908 7.010 -6.776 1.00 0.00 C ATOM 410 N2 DG B 23 -0.017 7.653 -7.431 1.00 0.00 N ATOM 411 N3 DG B 23 0.523 6.377 -5.675 1.00 0.00 N ATOM 412 C4 DG B 23 1.549 5.738 -5.023 1.00 0.00 C ATOM 0 H5' DG B 23 -3.130 5.352 -4.570 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.072 4.815 -3.193 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.307 4.152 -2.261 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.480 7.049 -1.946 1.00 0.00 H new ATOM 0 H2' DG B 23 0.793 6.332 -1.840 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.345 4.902 -0.931 1.00 0.00 H new ATOM 0 H1' DG B 23 0.378 3.580 -2.884 1.00 0.00 H new ATOM 0 H8 DG B 23 3.035 3.930 -2.781 1.00 0.00 H new ATOM 0 H1 DG B 23 2.361 7.609 -8.083 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.984 7.624 -7.108 1.00 0.00 H new ATOM 0 H22 DG B 23 0.226 8.185 -8.267 1.00 0.00 H new ATOM 424 P DC B 24 -1.506 6.756 0.784 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.400 6.496 1.936 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.415 8.151 0.301 1.00 0.00 O ATOM 427 O5' DC B 24 -0.025 6.328 1.171 1.00 0.00 O ATOM 428 C5' DC B 24 0.792 7.148 1.994 1.00 0.00 C ATOM 429 C4' DC B 24 2.282 6.870 1.831 1.00 0.00 C ATOM 430 O4' DC B 24 2.582 5.583 2.337 1.00 0.00 O ATOM 431 C3' DC B 24 2.747 6.957 0.374 1.00 0.00 C ATOM 432 O3' DC B 24 3.778 7.890 0.019 1.00 0.00 O ATOM 433 C2' DC B 24 3.152 5.531 0.059 1.00 0.00 C ATOM 434 C1' DC B 24 2.788 4.662 1.282 1.00 0.00 C ATOM 435 N1 DC B 24 1.656 3.713 1.060 1.00 0.00 N ATOM 436 C2 DC B 24 0.715 3.428 2.062 1.00 0.00 C ATOM 437 O2 DC B 24 0.892 3.696 3.255 1.00 0.00 O ATOM 438 N3 DC B 24 -0.395 2.722 1.756 1.00 0.00 N ATOM 439 C4 DC B 24 -0.562 2.265 0.536 1.00 0.00 C ATOM 440 N4 DC B 24 -1.705 1.689 0.330 1.00 0.00 N ATOM 441 C5 DC B 24 0.459 2.332 -0.450 1.00 0.00 C ATOM 442 C6 DC B 24 1.566 3.036 -0.129 1.00 0.00 C ATOM 0 H5' DC B 24 0.513 6.997 3.037 1.00 0.00 H new ATOM 0 H5'' DC B 24 0.597 8.195 1.760 1.00 0.00 H new ATOM 0 H4' DC B 24 2.813 7.640 2.390 1.00 0.00 H new ATOM 0 H3' DC B 24 1.932 7.372 -0.219 1.00 0.00 H new ATOM 0 H2' DC B 24 2.635 5.174 -0.832 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.221 5.473 -0.148 1.00 0.00 H new ATOM 0 H1' DC B 24 3.592 3.965 1.518 1.00 0.00 H new ATOM 0 H41 DC B 24 -1.924 1.303 -0.589 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.386 1.621 1.087 1.00 0.00 H new ATOM 0 H5 DC B 24 0.355 1.844 -1.408 1.00 0.00 H new ATOM 0 H6 DC B 24 2.395 3.066 -0.821 1.00 0.00 H new ATOM 454 P DC B 25 5.172 8.128 0.796 1.00 0.00 P ATOM 455 OP1 DC B 25 4.855 8.881 2.027 1.00 0.00 O ATOM 456 OP2 DC B 25 6.074 8.735 -0.196 1.00 0.00 O ATOM 457 O5' DC B 25 5.809 6.726 1.189 1.00 0.00 O ATOM 458 C5' DC B 25 5.727 6.213 2.502 1.00 0.00 C ATOM 459 C4' DC B 25 6.253 4.783 2.582 1.00 0.00 C ATOM 460 O4' DC B 25 5.827 3.876 1.560 1.00 0.00 O ATOM 461 C3' DC B 25 7.764 4.758 2.520 1.00 0.00 C ATOM 462 O3' DC B 25 8.327 5.129 3.762 1.00 0.00 O ATOM 463 C2' DC B 25 7.920 3.285 2.197 1.00 0.00 C ATOM 464 C1' DC B 25 6.933 3.103 1.073 1.00 0.00 C ATOM 465 N1 DC B 25 7.317 3.503 -0.310 1.00 0.00 N ATOM 466 C2 DC B 25 8.547 3.160 -0.902 1.00 0.00 C ATOM 467 O2 DC B 25 9.486 2.650 -0.300 1.00 0.00 O ATOM 468 N3 DC B 25 8.766 3.364 -2.221 1.00 0.00 N ATOM 469 C4 DC B 25 7.777 3.838 -2.949 1.00 0.00 C ATOM 470 N4 DC B 25 8.043 3.964 -4.207 1.00 0.00 N ATOM 471 C5 DC B 25 6.479 4.089 -2.445 1.00 0.00 C ATOM 472 C6 DC B 25 6.298 3.895 -1.128 1.00 0.00 C ATOM 0 H5' DC B 25 4.691 6.239 2.839 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.298 6.849 3.178 1.00 0.00 H new ATOM 0 H4' DC B 25 5.834 4.446 3.530 1.00 0.00 H new ATOM 0 H3' DC B 25 8.254 5.440 1.824 1.00 0.00 H new ATOM 0 H2' DC B 25 8.937 3.040 1.890 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.684 2.653 3.053 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.305 5.104 3.699 1.00 0.00 H new ATOM 0 H1' DC B 25 6.771 2.040 0.893 1.00 0.00 H new ATOM 0 H41 DC B 25 7.333 4.324 -4.845 1.00 0.00 H new ATOM 0 H42 DC B 25 8.963 3.703 -4.562 1.00 0.00 H new ATOM 0 H5 DC B 25 5.675 4.420 -3.086 1.00 0.00 H new ATOM 0 H6 DC B 25 5.317 4.054 -0.705 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.395 -5.084 -3.502 1.00 0.00 ZN