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 Single : A 1 LYS N :NH3+ 139:sc= 0.0461 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.191) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= -0.493 (180deg=-1.09) USER MOD Single : A 11 HIS : no HD1:sc= -3.9! K(o=-3.9!,f=-6) 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+ -163:sc= 1.28 (180deg=0.928) USER MOD Single : A 17 THR OG1 : rot -168:sc= 0.335 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 23:sc= 0.07 USER MOD Single : B 25 DC O3' : rot 130:sc= 0.0081 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.180 -11.808 3.897 1.00 0.00 N ATOM 2 CA LYS A 1 -6.084 -11.579 4.864 1.00 0.00 C ATOM 3 C LYS A 1 -4.749 -11.401 4.144 1.00 0.00 C ATOM 4 O LYS A 1 -4.541 -11.997 3.086 1.00 0.00 O ATOM 5 CB LYS A 1 -6.039 -12.641 5.983 1.00 0.00 C ATOM 6 CG LYS A 1 -5.557 -14.032 5.537 1.00 0.00 C ATOM 7 CD LYS A 1 -5.898 -15.117 6.571 1.00 0.00 C ATOM 8 CE LYS A 1 -5.334 -14.887 7.980 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.858 -14.986 8.024 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.817 -12.544 4.262 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.713 -10.925 3.761 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.781 -12.116 2.987 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.294 -10.642 5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.384 -12.283 6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.036 -12.738 6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.015 -14.285 4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.479 -14.009 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.983 -15.199 6.642 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.529 -16.074 6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.639 -13.902 8.334 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.764 -15.619 8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.528 -14.823 8.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.564 -15.934 7.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.443 -14.271 7.393 1.00 0.00 H new ATOM 25 N GLY A 2 -3.835 -10.591 4.686 1.00 0.00 N ATOM 26 CA GLY A 2 -2.558 -10.260 4.049 1.00 0.00 C ATOM 27 C GLY A 2 -2.256 -8.760 4.024 1.00 0.00 C ATOM 28 O GLY A 2 -2.353 -8.091 5.049 1.00 0.00 O ATOM 0 H GLY A 2 -3.964 -10.141 5.592 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.755 -10.775 4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.563 -10.638 3.027 1.00 0.00 H new ATOM 32 N CYS A 3 -1.894 -8.231 2.845 1.00 0.00 N ATOM 33 CA CYS A 3 -1.695 -6.789 2.639 1.00 0.00 C ATOM 34 C CYS A 3 -2.981 -6.003 2.959 1.00 0.00 C ATOM 35 O CYS A 3 -4.092 -6.482 2.730 1.00 0.00 O ATOM 36 CB CYS A 3 -1.286 -6.516 1.182 1.00 0.00 C ATOM 37 SG CYS A 3 -0.019 -5.215 1.013 1.00 0.00 S ATOM 0 H CYS A 3 -1.731 -8.791 2.008 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.904 -6.460 3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.909 -7.438 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.170 -6.227 0.613 1.00 0.00 H new ATOM 42 N TRP A 4 -2.810 -4.752 3.372 1.00 0.00 N ATOM 43 CA TRP A 4 -3.902 -3.818 3.666 1.00 0.00 C ATOM 44 C TRP A 4 -4.793 -3.525 2.448 1.00 0.00 C ATOM 45 O TRP A 4 -6.019 -3.642 2.555 1.00 0.00 O ATOM 46 CB TRP A 4 -3.260 -2.539 4.204 1.00 0.00 C ATOM 47 CG TRP A 4 -3.944 -1.246 3.960 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.224 -0.908 4.234 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.329 -0.080 3.371 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.441 0.396 3.834 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.295 0.957 3.312 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.036 0.187 2.891 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.974 2.222 2.817 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.729 1.442 2.368 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.684 2.466 2.330 1.00 0.00 C ATOM 0 H TRP A 4 -1.886 -4.345 3.517 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.572 -4.265 4.400 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.144 -2.654 5.282 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.258 -2.468 3.782 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.959 -1.554 4.692 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.334 0.882 3.914 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.278 -0.582 2.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.715 3.007 2.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.737 1.628 1.985 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.428 3.435 1.929 1.00 0.00 H new ATOM 66 N LYS A 5 -4.187 -3.164 1.306 1.00 0.00 N ATOM 67 CA LYS A 5 -4.898 -2.874 0.049 1.00 0.00 C ATOM 68 C LYS A 5 -4.771 -4.006 -0.973 1.00 0.00 C ATOM 69 O LYS A 5 -5.757 -4.337 -1.623 1.00 0.00 O ATOM 70 CB LYS A 5 -4.531 -1.466 -0.468 1.00 0.00 C ATOM 71 CG LYS A 5 -3.114 -1.319 -1.036 1.00 0.00 C ATOM 72 CD LYS A 5 -3.030 -1.449 -2.568 1.00 0.00 C ATOM 73 CE LYS A 5 -3.379 -0.126 -3.260 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.878 -0.085 -4.658 1.00 0.00 N ATOM 0 H LYS A 5 -3.175 -3.064 1.228 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.969 -2.841 0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.245 -1.185 -1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.651 -0.755 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.717 -0.347 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.473 -2.075 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.024 -1.757 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.711 -2.230 -2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.460 0.011 -3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.951 0.703 -2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.934 0.889 -5.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.889 -0.407 -4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.459 -0.709 -5.254 1.00 0.00 H new ATOM 88 N CYS A 6 -3.598 -4.629 -1.088 1.00 0.00 N ATOM 89 CA CYS A 6 -3.240 -5.553 -2.161 1.00 0.00 C ATOM 90 C CYS A 6 -3.990 -6.901 -2.074 1.00 0.00 C ATOM 91 O CYS A 6 -4.593 -7.353 -3.048 1.00 0.00 O ATOM 92 CB CYS A 6 -1.708 -5.729 -2.154 1.00 0.00 C ATOM 93 SG CYS A 6 -0.841 -4.183 -1.738 1.00 0.00 S ATOM 0 H CYS A 6 -2.845 -4.499 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.555 -5.129 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.436 -6.501 -1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.379 -6.076 -3.134 1.00 0.00 H new ATOM 98 N GLY A 7 -3.927 -7.549 -0.906 1.00 0.00 N ATOM 99 CA GLY A 7 -4.639 -8.795 -0.604 1.00 0.00 C ATOM 100 C GLY A 7 -3.849 -10.068 -0.913 1.00 0.00 C ATOM 101 O GLY A 7 -4.390 -10.970 -1.554 1.00 0.00 O ATOM 0 H GLY A 7 -3.365 -7.213 -0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.909 -8.797 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.570 -8.813 -1.171 1.00 0.00 H new ATOM 105 N LYS A 8 -2.549 -10.098 -0.558 1.00 0.00 N ATOM 106 CA LYS A 8 -1.591 -11.134 -1.017 1.00 0.00 C ATOM 107 C LYS A 8 -0.586 -11.706 0.000 1.00 0.00 C ATOM 108 O LYS A 8 0.343 -12.409 -0.392 1.00 0.00 O ATOM 109 CB LYS A 8 -0.789 -10.593 -2.207 1.00 0.00 C ATOM 110 CG LYS A 8 -1.628 -9.967 -3.333 1.00 0.00 C ATOM 111 CD LYS A 8 -0.747 -9.581 -4.526 1.00 0.00 C ATOM 112 CE LYS A 8 -0.137 -8.177 -4.462 1.00 0.00 C ATOM 113 NZ LYS A 8 0.732 -7.978 -3.270 1.00 0.00 N ATOM 0 H LYS A 8 -2.128 -9.403 0.058 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.245 -11.973 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.086 -9.845 -1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.198 -11.407 -2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.394 -10.672 -3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.145 -9.084 -2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.062 -10.307 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.341 -9.660 -5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.447 -7.998 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.938 -7.438 -4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.371 -7.175 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.140 -7.783 -2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.293 -8.837 -3.102 1.00 0.00 H new ATOM 127 N GLU A 9 -0.728 -11.393 1.289 1.00 0.00 N ATOM 128 CA GLU A 9 0.222 -11.823 2.343 1.00 0.00 C ATOM 129 C GLU A 9 1.701 -11.457 2.047 1.00 0.00 C ATOM 130 O GLU A 9 2.616 -12.234 2.332 1.00 0.00 O ATOM 131 CB GLU A 9 0.003 -13.321 2.659 1.00 0.00 C ATOM 132 CG GLU A 9 -1.374 -13.603 3.284 1.00 0.00 C ATOM 133 CD GLU A 9 -1.826 -15.047 3.024 1.00 0.00 C ATOM 134 OE1 GLU A 9 -2.394 -15.277 1.926 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.614 -15.931 3.892 1.00 0.00 O ATOM 0 H GLU A 9 -1.504 -10.833 1.643 1.00 0.00 H new ATOM 0 HA GLU A 9 0.002 -11.251 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.106 -13.900 1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.783 -13.662 3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.331 -13.422 4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.109 -12.911 2.873 1.00 0.00 H new ATOM 142 N GLY A 10 1.941 -10.284 1.449 1.00 0.00 N ATOM 143 CA GLY A 10 3.279 -9.827 1.071 1.00 0.00 C ATOM 144 C GLY A 10 4.008 -9.102 2.197 1.00 0.00 C ATOM 145 O GLY A 10 5.181 -9.375 2.469 1.00 0.00 O ATOM 0 H GLY A 10 1.203 -9.621 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.873 -10.685 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.199 -9.162 0.211 1.00 0.00 H new ATOM 149 N HIS A 11 3.302 -8.187 2.856 1.00 0.00 N ATOM 150 CA HIS A 11 3.789 -7.354 3.957 1.00 0.00 C ATOM 151 C HIS A 11 2.619 -6.682 4.711 1.00 0.00 C ATOM 152 O HIS A 11 1.448 -7.013 4.502 1.00 0.00 O ATOM 153 CB HIS A 11 4.772 -6.303 3.400 1.00 0.00 C ATOM 154 CG HIS A 11 4.279 -5.626 2.153 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.885 -5.640 0.919 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.125 -4.914 2.029 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.112 -4.938 0.082 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.997 -4.531 0.693 1.00 0.00 N ATOM 0 H HIS A 11 2.327 -7.995 2.627 1.00 0.00 H new ATOM 0 HA HIS A 11 4.311 -7.984 4.677 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.957 -5.549 4.165 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.727 -6.785 3.190 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.431 -4.686 2.824 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.357 -4.729 -0.949 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.210 -4.039 0.269 1.00 0.00 H new ATOM 166 N GLN A 12 2.943 -5.714 5.569 1.00 0.00 N ATOM 167 CA GLN A 12 2.032 -4.837 6.312 1.00 0.00 C ATOM 168 C GLN A 12 2.093 -3.406 5.785 1.00 0.00 C ATOM 169 O GLN A 12 2.833 -3.111 4.847 1.00 0.00 O ATOM 170 CB GLN A 12 2.407 -4.958 7.800 1.00 0.00 C ATOM 171 CG GLN A 12 1.177 -5.176 8.686 1.00 0.00 C ATOM 172 CD GLN A 12 1.583 -5.394 10.137 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.640 -6.519 10.629 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.886 -4.346 10.863 1.00 0.00 N ATOM 0 H GLN A 12 3.919 -5.506 5.779 1.00 0.00 H new ATOM 0 HA GLN A 12 0.992 -5.137 6.180 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.101 -5.788 7.933 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.927 -4.054 8.117 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.516 -4.313 8.615 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.615 -6.038 8.328 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.839 -3.412 10.455 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.169 -4.464 11.836 1.00 0.00 H new ATOM 183 N MET A 13 1.262 -2.520 6.330 1.00 0.00 N ATOM 184 CA MET A 13 1.039 -1.197 5.747 1.00 0.00 C ATOM 185 C MET A 13 2.323 -0.389 5.658 1.00 0.00 C ATOM 186 O MET A 13 2.489 0.291 4.653 1.00 0.00 O ATOM 187 CB MET A 13 -0.056 -0.431 6.492 1.00 0.00 C ATOM 188 CG MET A 13 -1.259 -1.319 6.773 1.00 0.00 C ATOM 189 SD MET A 13 -1.264 -2.162 8.370 1.00 0.00 S ATOM 190 CE MET A 13 -2.765 -3.143 8.218 1.00 0.00 C ATOM 0 H MET A 13 0.728 -2.696 7.181 1.00 0.00 H new ATOM 0 HA MET A 13 0.691 -1.355 4.726 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.341 -0.046 7.431 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.367 0.430 5.900 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.160 -0.709 6.703 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.322 -2.072 5.987 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.913 -3.725 9.127 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.618 -2.482 8.068 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.674 -3.817 7.366 1.00 0.00 H new ATOM 200 N LYS A 14 3.223 -0.519 6.642 1.00 0.00 N ATOM 201 CA LYS A 14 4.572 0.072 6.659 1.00 0.00 C ATOM 202 C LYS A 14 5.480 -0.362 5.507 1.00 0.00 C ATOM 203 O LYS A 14 6.529 0.245 5.299 1.00 0.00 O ATOM 204 CB LYS A 14 5.244 -0.273 8.003 1.00 0.00 C ATOM 205 CG LYS A 14 4.578 0.400 9.210 1.00 0.00 C ATOM 206 CD LYS A 14 4.733 1.931 9.231 1.00 0.00 C ATOM 207 CE LYS A 14 3.525 2.632 9.850 1.00 0.00 C ATOM 208 NZ LYS A 14 2.310 2.466 9.022 1.00 0.00 N ATOM 0 H LYS A 14 3.025 -1.061 7.483 1.00 0.00 H new ATOM 0 HA LYS A 14 4.438 1.146 6.532 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.225 -1.354 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.292 0.025 7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.517 0.151 9.213 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.004 -0.012 10.125 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.629 2.195 9.792 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.877 2.293 8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.343 2.231 10.847 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.742 3.694 9.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.600 3.172 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.552 2.599 8.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.923 1.511 9.161 1.00 0.00 H new ATOM 222 N ASP A 15 5.120 -1.409 4.771 1.00 0.00 N ATOM 223 CA ASP A 15 5.856 -1.867 3.591 1.00 0.00 C ATOM 224 C ASP A 15 5.037 -1.898 2.297 1.00 0.00 C ATOM 225 O ASP A 15 5.621 -2.064 1.217 1.00 0.00 O ATOM 226 CB ASP A 15 6.486 -3.214 3.917 1.00 0.00 C ATOM 227 CG ASP A 15 7.963 -3.022 4.238 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.304 -2.365 5.246 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.809 -3.476 3.432 1.00 0.00 O ATOM 0 H ASP A 15 4.296 -1.974 4.979 1.00 0.00 H new ATOM 0 HA ASP A 15 6.630 -1.131 3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.975 -3.670 4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.372 -3.894 3.073 1.00 0.00 H new ATOM 234 N CYS A 16 3.726 -1.683 2.421 1.00 0.00 N ATOM 235 CA CYS A 16 2.791 -1.480 1.333 1.00 0.00 C ATOM 236 C CYS A 16 2.773 0.000 0.931 1.00 0.00 C ATOM 237 O CYS A 16 3.284 0.350 -0.127 1.00 0.00 O ATOM 238 CB CYS A 16 1.428 -2.050 1.770 1.00 0.00 C ATOM 239 SG CYS A 16 0.145 -1.981 0.506 1.00 0.00 S ATOM 0 H CYS A 16 3.273 -1.645 3.334 1.00 0.00 H new ATOM 0 HA CYS A 16 3.085 -2.013 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.564 -3.088 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.085 -1.502 2.648 1.00 0.00 H new ATOM 244 N THR A 17 2.198 0.838 1.799 1.00 0.00 N ATOM 245 CA THR A 17 1.925 2.279 1.625 1.00 0.00 C ATOM 246 C THR A 17 1.095 2.637 0.384 1.00 0.00 C ATOM 247 O THR A 17 0.939 3.809 0.076 1.00 0.00 O ATOM 248 CB THR A 17 3.138 3.209 1.890 1.00 0.00 C ATOM 249 OG1 THR A 17 3.883 3.582 0.765 1.00 0.00 O ATOM 250 CG2 THR A 17 4.165 2.568 2.807 1.00 0.00 C ATOM 0 H THR A 17 1.886 0.508 2.712 1.00 0.00 H new ATOM 0 HA THR A 17 1.249 2.506 2.449 1.00 0.00 H new ATOM 0 HB THR A 17 2.645 4.082 2.318 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.721 4.002 1.052 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.995 3.258 2.962 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.702 2.336 3.766 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.537 1.650 2.352 1.00 0.00 H new ATOM 258 N GLU A 18 0.464 1.673 -0.309 1.00 0.00 N ATOM 259 CA GLU A 18 -0.005 1.889 -1.690 1.00 0.00 C ATOM 260 C GLU A 18 -1.381 2.586 -1.885 1.00 0.00 C ATOM 261 O GLU A 18 -1.770 2.794 -3.034 1.00 0.00 O ATOM 262 CB GLU A 18 -0.051 0.556 -2.463 1.00 0.00 C ATOM 263 CG GLU A 18 1.281 -0.118 -2.774 1.00 0.00 C ATOM 264 CD GLU A 18 2.194 0.598 -3.784 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.797 1.668 -4.354 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.280 0.055 -4.045 1.00 0.00 O ATOM 0 H GLU A 18 0.268 0.743 0.061 1.00 0.00 H new ATOM 0 HA GLU A 18 0.737 2.589 -2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.658 -0.145 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.569 0.731 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.831 -0.234 -1.840 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.076 -1.120 -3.150 1.00 0.00 H new ATOM 273 N ARG A 19 -2.129 2.942 -0.825 1.00 0.00 N ATOM 274 CA ARG A 19 -3.503 3.518 -0.865 1.00 0.00 C ATOM 275 C ARG A 19 -4.567 2.567 -1.435 1.00 0.00 C ATOM 276 O ARG A 19 -4.975 2.695 -2.611 1.00 0.00 O ATOM 277 CB ARG A 19 -3.466 4.871 -1.599 1.00 0.00 C ATOM 278 CG ARG A 19 -4.601 5.844 -1.294 1.00 0.00 C ATOM 279 CD ARG A 19 -4.446 7.123 -2.140 1.00 0.00 C ATOM 280 NE ARG A 19 -5.584 7.366 -3.041 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.775 6.854 -4.242 1.00 0.00 C ATOM 282 NH1 ARG A 19 -4.956 6.008 -4.805 1.00 0.00 N ATOM 283 NH2 ARG A 19 -6.833 7.197 -4.916 1.00 0.00 N ATOM 284 OXT ARG A 19 -5.072 1.724 -0.674 1.00 0.00 O ATOM 0 H ARG A 19 -1.785 2.835 0.129 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.821 3.677 0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.523 5.362 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.462 4.677 -2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.561 5.373 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.598 6.098 -0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.329 7.978 -1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.533 7.051 -2.731 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.305 8.001 -2.699 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.114 5.709 -4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.158 5.646 -5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.502 7.854 -4.515 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.993 6.809 -5.846 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.971 0.695 0.357 1.00 0.00 O ATOM 300 C5' DT B 20 9.294 1.651 1.361 1.00 0.00 C ATOM 301 C4' DT B 20 9.749 2.987 0.753 1.00 0.00 C ATOM 302 O4' DT B 20 10.678 2.764 -0.302 1.00 0.00 O ATOM 303 C3' DT B 20 8.598 3.814 0.174 1.00 0.00 C ATOM 304 O3' DT B 20 8.568 5.105 0.770 1.00 0.00 O ATOM 305 C2' DT B 20 8.972 3.941 -1.295 1.00 0.00 C ATOM 306 C1' DT B 20 10.496 3.757 -1.299 1.00 0.00 C ATOM 307 N1 DT B 20 11.024 3.411 -2.663 1.00 0.00 N ATOM 308 C2 DT B 20 12.105 2.514 -2.817 1.00 0.00 C ATOM 309 O2 DT B 20 12.742 1.987 -1.902 1.00 0.00 O ATOM 310 N3 DT B 20 12.486 2.216 -4.106 1.00 0.00 N ATOM 311 C4 DT B 20 11.948 2.745 -5.255 1.00 0.00 C ATOM 312 O4 DT B 20 12.357 2.355 -6.348 1.00 0.00 O ATOM 313 C5 DT B 20 10.911 3.746 -5.034 1.00 0.00 C ATOM 314 C7 DT B 20 10.279 4.464 -6.213 1.00 0.00 C ATOM 315 C6 DT B 20 10.490 4.039 -3.776 1.00 0.00 C ATOM 0 H5' DT B 20 10.084 1.255 1.999 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.424 1.818 1.996 1.00 0.00 H new ATOM 0 H4' DT B 20 10.199 3.540 1.577 1.00 0.00 H new ATOM 0 H3' DT B 20 7.620 3.362 0.343 1.00 0.00 H new ATOM 0 H2' DT B 20 8.476 3.184 -1.902 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.685 4.912 -1.699 1.00 0.00 H new ATOM 0 HO5' DT B 20 9.431 0.928 -0.476 1.00 0.00 H new ATOM 0 H1' DT B 20 11.067 4.658 -1.074 1.00 0.00 H new ATOM 0 H3 DT B 20 13.239 1.538 -4.219 1.00 0.00 H new ATOM 0 H71 DT B 20 9.251 4.732 -5.967 1.00 0.00 H new ATOM 0 H72 DT B 20 10.847 5.368 -6.435 1.00 0.00 H new ATOM 0 H73 DT B 20 10.285 3.808 -7.084 1.00 0.00 H new ATOM 0 H6 DT B 20 9.718 4.782 -3.640 1.00 0.00 H new ATOM 329 P DA B 21 7.170 5.775 1.149 1.00 0.00 P ATOM 330 OP1 DA B 21 7.489 7.058 1.822 1.00 0.00 O ATOM 331 OP2 DA B 21 6.385 4.776 1.890 1.00 0.00 O ATOM 332 O5' DA B 21 6.474 6.071 -0.251 1.00 0.00 O ATOM 333 C5' DA B 21 6.666 7.290 -0.953 1.00 0.00 C ATOM 334 C4' DA B 21 5.654 7.455 -2.093 1.00 0.00 C ATOM 335 O4' DA B 21 6.037 6.704 -3.245 1.00 0.00 O ATOM 336 C3' DA B 21 4.209 7.098 -1.698 1.00 0.00 C ATOM 337 O3' DA B 21 3.412 8.238 -1.407 1.00 0.00 O ATOM 338 C2' DA B 21 3.707 6.430 -2.969 1.00 0.00 C ATOM 339 C1' DA B 21 4.961 5.874 -3.653 1.00 0.00 C ATOM 340 N9 DA B 21 5.233 4.482 -3.227 1.00 0.00 N ATOM 341 C8 DA B 21 4.694 3.816 -2.157 1.00 0.00 C ATOM 342 N7 DA B 21 5.095 2.581 -2.029 1.00 0.00 N ATOM 343 C5 DA B 21 5.937 2.413 -3.119 1.00 0.00 C ATOM 344 C6 DA B 21 6.673 1.324 -3.618 1.00 0.00 C ATOM 345 N6 DA B 21 6.724 0.141 -3.036 1.00 0.00 N ATOM 346 N1 DA B 21 7.349 1.404 -4.765 1.00 0.00 N ATOM 347 C2 DA B 21 7.323 2.569 -5.403 1.00 0.00 C ATOM 348 N3 DA B 21 6.690 3.685 -5.057 1.00 0.00 N ATOM 349 C4 DA B 21 6.014 3.547 -3.879 1.00 0.00 C ATOM 0 H5' DA B 21 7.678 7.321 -1.357 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.574 8.127 -0.261 1.00 0.00 H new ATOM 0 H4' DA B 21 5.666 8.519 -2.330 1.00 0.00 H new ATOM 0 H3' DA B 21 4.161 6.492 -0.794 1.00 0.00 H new ATOM 0 H2' DA B 21 2.997 5.635 -2.742 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.191 7.144 -3.612 1.00 0.00 H new ATOM 0 H1' DA B 21 4.830 5.866 -4.735 1.00 0.00 H new ATOM 0 H8 DA B 21 3.994 4.276 -1.475 1.00 0.00 H new ATOM 0 H61 DA B 21 7.278 -0.608 -3.451 1.00 0.00 H new ATOM 0 H62 DA B 21 6.209 -0.024 -2.171 1.00 0.00 H new ATOM 0 H2 DA B 21 7.889 2.615 -6.321 1.00 0.00 H new ATOM 361 P DC B 22 3.385 8.912 0.050 1.00 0.00 P ATOM 362 OP1 DC B 22 3.638 10.359 -0.159 1.00 0.00 O ATOM 363 OP2 DC B 22 4.287 8.192 0.964 1.00 0.00 O ATOM 364 O5' DC B 22 1.873 8.707 0.543 1.00 0.00 O ATOM 365 C5' DC B 22 0.915 9.738 0.398 1.00 0.00 C ATOM 366 C4' DC B 22 -0.485 9.454 0.959 1.00 0.00 C ATOM 367 O4' DC B 22 -1.411 9.147 -0.063 1.00 0.00 O ATOM 368 C3' DC B 22 -0.622 8.295 1.941 1.00 0.00 C ATOM 369 O3' DC B 22 -1.649 8.660 2.862 1.00 0.00 O ATOM 370 C2' DC B 22 -1.026 7.113 1.046 1.00 0.00 C ATOM 371 C1' DC B 22 -1.426 7.753 -0.307 1.00 0.00 C ATOM 372 N1 DC B 22 -0.649 7.376 -1.548 1.00 0.00 N ATOM 373 C2 DC B 22 -0.665 8.207 -2.688 1.00 0.00 C ATOM 374 O2 DC B 22 -1.262 9.284 -2.730 1.00 0.00 O ATOM 375 N3 DC B 22 -0.094 7.825 -3.857 1.00 0.00 N ATOM 376 C4 DC B 22 0.364 6.596 -3.958 1.00 0.00 C ATOM 377 N4 DC B 22 0.850 6.242 -5.111 1.00 0.00 N ATOM 378 C5 DC B 22 0.295 5.662 -2.901 1.00 0.00 C ATOM 379 C6 DC B 22 -0.186 6.095 -1.711 1.00 0.00 C ATOM 0 H5' DC B 22 0.818 9.967 -0.663 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.302 10.634 0.883 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.682 10.389 1.484 1.00 0.00 H new ATOM 0 H3' DC B 22 0.268 8.049 2.520 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.201 6.412 0.922 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.856 6.555 1.480 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.400 7.352 -0.587 1.00 0.00 H new ATOM 0 H41 DC B 22 1.218 5.300 -5.242 1.00 0.00 H new ATOM 0 H42 DC B 22 0.863 6.907 -5.885 1.00 0.00 H new ATOM 0 H5 DC B 22 0.614 4.639 -3.037 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.205 5.416 -0.871 1.00 0.00 H new ATOM 391 P DG B 23 -1.366 8.803 4.435 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.506 9.509 5.066 1.00 0.00 O ATOM 393 OP2 DG B 23 0.007 9.327 4.623 1.00 0.00 O ATOM 394 O5' DG B 23 -1.439 7.280 4.885 1.00 0.00 O ATOM 395 C5' DG B 23 -2.603 6.512 4.612 1.00 0.00 C ATOM 396 C4' DG B 23 -2.360 5.007 4.516 1.00 0.00 C ATOM 397 O4' DG B 23 -1.065 4.774 3.997 1.00 0.00 O ATOM 398 C3' DG B 23 -2.489 4.229 5.825 1.00 0.00 C ATOM 399 O3' DG B 23 -3.769 3.652 6.073 1.00 0.00 O ATOM 400 C2' DG B 23 -1.493 3.089 5.631 1.00 0.00 C ATOM 401 C1' DG B 23 -0.508 3.613 4.573 1.00 0.00 C ATOM 402 N9 DG B 23 0.864 3.785 5.144 1.00 0.00 N ATOM 403 C8 DG B 23 1.552 2.837 5.855 1.00 0.00 C ATOM 404 N7 DG B 23 2.785 3.132 6.148 1.00 0.00 N ATOM 405 C5 DG B 23 2.959 4.383 5.541 1.00 0.00 C ATOM 406 C6 DG B 23 4.128 5.215 5.414 1.00 0.00 C ATOM 407 O6 DG B 23 5.283 5.009 5.794 1.00 0.00 O ATOM 408 N1 DG B 23 3.888 6.410 4.776 1.00 0.00 N ATOM 409 C2 DG B 23 2.672 6.785 4.322 1.00 0.00 C ATOM 410 N2 DG B 23 2.541 8.039 3.996 1.00 0.00 N ATOM 411 N3 DG B 23 1.572 6.042 4.394 1.00 0.00 N ATOM 412 C4 DG B 23 1.772 4.823 4.984 1.00 0.00 C ATOM 0 H5' DG B 23 -3.039 6.857 3.675 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.339 6.699 5.394 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.153 4.640 3.864 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.322 4.899 6.669 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.982 2.846 6.563 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.991 2.180 5.294 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.364 2.889 3.771 1.00 0.00 H new ATOM 0 H8 DG B 23 1.099 1.903 6.154 1.00 0.00 H new ATOM 0 H1 DG B 23 4.672 7.048 4.638 1.00 0.00 H new ATOM 0 H21 DG B 23 1.647 8.384 3.646 1.00 0.00 H new ATOM 0 H22 DG B 23 3.332 8.676 4.090 1.00 0.00 H new ATOM 424 P DC B 24 -5.093 4.497 6.374 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.720 5.708 7.142 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.068 3.546 6.960 1.00 0.00 O ATOM 427 O5' DC B 24 -5.621 4.871 4.919 1.00 0.00 O ATOM 428 C5' DC B 24 -6.010 6.173 4.500 1.00 0.00 C ATOM 429 C4' DC B 24 -6.183 6.209 2.970 1.00 0.00 C ATOM 430 O4' DC B 24 -5.643 5.050 2.325 1.00 0.00 O ATOM 431 C3' DC B 24 -7.638 6.281 2.522 1.00 0.00 C ATOM 432 O3' DC B 24 -8.207 7.585 2.504 1.00 0.00 O ATOM 433 C2' DC B 24 -7.519 5.676 1.143 1.00 0.00 C ATOM 434 C1' DC B 24 -6.529 4.544 1.330 1.00 0.00 C ATOM 435 N1 DC B 24 -7.286 3.286 1.659 1.00 0.00 N ATOM 436 C2 DC B 24 -7.954 2.634 0.608 1.00 0.00 C ATOM 437 O2 DC B 24 -7.879 3.032 -0.553 1.00 0.00 O ATOM 438 N3 DC B 24 -8.769 1.578 0.819 1.00 0.00 N ATOM 439 C4 DC B 24 -8.923 1.156 2.053 1.00 0.00 C ATOM 440 N4 DC B 24 -9.749 0.162 2.192 1.00 0.00 N ATOM 441 C5 DC B 24 -8.285 1.763 3.178 1.00 0.00 C ATOM 442 C6 DC B 24 -7.472 2.831 2.942 1.00 0.00 C ATOM 0 H5' DC B 24 -5.259 6.901 4.806 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.944 6.456 4.986 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.647 7.114 2.683 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.322 5.775 3.204 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.480 5.311 0.782 1.00 0.00 H new ATOM 0 H2'' DC B 24 -7.161 6.405 0.416 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.942 4.252 0.459 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.927 -0.228 3.118 1.00 0.00 H new ATOM 0 H42 DC B 24 -10.219 -0.228 1.375 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.441 1.389 4.179 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.973 3.321 3.765 1.00 0.00 H new ATOM 454 P DC B 25 -9.787 7.785 2.280 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.144 7.292 0.928 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.182 9.151 2.690 1.00 0.00 O ATOM 457 O5' DC B 25 -10.376 6.783 3.362 1.00 0.00 O ATOM 458 C5' DC B 25 -10.288 7.043 4.753 1.00 0.00 C ATOM 459 C4' DC B 25 -10.638 5.805 5.565 1.00 0.00 C ATOM 460 O4' DC B 25 -11.895 5.277 5.173 1.00 0.00 O ATOM 461 C3' DC B 25 -9.600 4.696 5.403 1.00 0.00 C ATOM 462 O3' DC B 25 -8.527 4.889 6.315 1.00 0.00 O ATOM 463 C2' DC B 25 -10.444 3.489 5.782 1.00 0.00 C ATOM 464 C1' DC B 25 -11.868 3.869 5.354 1.00 0.00 C ATOM 465 N1 DC B 25 -12.262 3.198 4.077 1.00 0.00 N ATOM 466 C2 DC B 25 -13.043 2.033 4.127 1.00 0.00 C ATOM 467 O2 DC B 25 -13.405 1.560 5.206 1.00 0.00 O ATOM 468 N3 DC B 25 -13.405 1.376 2.997 1.00 0.00 N ATOM 469 C4 DC B 25 -12.968 1.844 1.845 1.00 0.00 C ATOM 470 N4 DC B 25 -13.331 1.186 0.785 1.00 0.00 N ATOM 471 C5 DC B 25 -12.195 3.028 1.718 1.00 0.00 C ATOM 472 C6 DC B 25 -11.859 3.684 2.857 1.00 0.00 C ATOM 0 H5' DC B 25 -10.962 7.858 5.017 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.279 7.371 5.002 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.665 6.128 6.606 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.128 4.629 4.423 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.102 2.589 5.271 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.391 3.287 6.852 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.357 4.055 6.801 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.572 3.547 6.121 1.00 0.00 H new ATOM 0 H41 DC B 25 -13.026 1.497 -0.137 1.00 0.00 H new ATOM 0 H42 DC B 25 -13.921 0.359 0.875 1.00 0.00 H new ATOM 0 H5 DC B 25 -11.886 3.393 0.750 1.00 0.00 H new ATOM 0 H6 DC B 25 -11.274 4.590 2.804 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.440 -3.751 -0.275 1.00 0.00 ZN