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+ -110:sc= 0.0453 (180deg=-0.193) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -107:sc= 0.314 (180deg=-0.0694) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.473 (180deg=-0.84) USER MOD Single : A 11 HIS : no HE2:sc= -4.18! C(o=-4.2!,f=-5.8!) USER MOD Single : A 12 GLN : amide:sc= -1.26 K(o=-1.3,f=-3!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.022 (180deg=-0.361) USER MOD Single : A 17 THR OG1 : rot 103:sc= 1.96 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot -73:sc= 0.341 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.628 -12.928 6.655 1.00 0.00 N ATOM 2 CA LYS A 1 -5.430 -11.564 6.098 1.00 0.00 C ATOM 3 C LYS A 1 -4.028 -11.424 5.520 1.00 0.00 C ATOM 4 O LYS A 1 -3.100 -12.064 6.003 1.00 0.00 O ATOM 5 CB LYS A 1 -5.667 -10.451 7.142 1.00 0.00 C ATOM 6 CG LYS A 1 -7.074 -9.839 7.185 1.00 0.00 C ATOM 7 CD LYS A 1 -8.233 -10.825 7.395 1.00 0.00 C ATOM 8 CE LYS A 1 -8.877 -11.226 6.064 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.943 -12.224 6.273 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.295 -13.454 6.056 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.717 -13.428 6.680 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.011 -12.857 7.619 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.174 -11.441 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.441 -10.855 8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.952 -9.650 6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.103 -9.100 7.986 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.244 -9.303 6.251 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.867 -11.715 7.906 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.984 -10.373 8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.290 -10.344 5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.118 -11.634 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.364 -12.480 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.541 -13.073 6.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.677 -11.824 6.891 1.00 0.00 H new ATOM 25 N GLY A 2 -3.858 -10.575 4.509 1.00 0.00 N ATOM 26 CA GLY A 2 -2.560 -10.287 3.889 1.00 0.00 C ATOM 27 C GLY A 2 -2.218 -8.803 3.856 1.00 0.00 C ATOM 28 O GLY A 2 -2.182 -8.167 4.907 1.00 0.00 O ATOM 0 H GLY A 2 -4.630 -10.057 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.780 -10.819 4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.559 -10.675 2.870 1.00 0.00 H new ATOM 32 N CYS A 3 -1.959 -8.250 2.664 1.00 0.00 N ATOM 33 CA CYS A 3 -1.789 -6.800 2.504 1.00 0.00 C ATOM 34 C CYS A 3 -3.076 -6.056 2.903 1.00 0.00 C ATOM 35 O CYS A 3 -4.193 -6.567 2.764 1.00 0.00 O ATOM 36 CB CYS A 3 -1.430 -6.449 1.048 1.00 0.00 C ATOM 37 SG CYS A 3 -0.038 -5.277 0.888 1.00 0.00 S ATOM 0 H CYS A 3 -1.863 -8.782 1.799 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.975 -6.487 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.182 -7.367 0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.307 -6.024 0.561 1.00 0.00 H new ATOM 42 N TRP A 4 -2.901 -4.812 3.314 1.00 0.00 N ATOM 43 CA TRP A 4 -3.963 -3.879 3.691 1.00 0.00 C ATOM 44 C TRP A 4 -4.875 -3.465 2.520 1.00 0.00 C ATOM 45 O TRP A 4 -6.104 -3.480 2.660 1.00 0.00 O ATOM 46 CB TRP A 4 -3.248 -2.688 4.319 1.00 0.00 C ATOM 47 CG TRP A 4 -3.876 -1.370 4.149 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.073 -0.946 4.603 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.281 -0.267 3.446 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.266 0.355 4.183 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.193 0.815 3.450 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.039 -0.094 2.821 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.882 2.020 2.823 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.731 1.112 2.198 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.645 2.177 2.181 1.00 0.00 C ATOM 0 H TRP A 4 -1.972 -4.400 3.400 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.656 -4.352 4.387 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.144 -2.879 5.387 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.241 -2.640 3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.764 -1.527 5.196 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.099 0.907 4.389 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.319 -0.899 2.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.593 2.833 2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.771 1.230 1.719 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.400 3.103 1.682 1.00 0.00 H new ATOM 66 N LYS A 5 -4.292 -3.121 1.365 1.00 0.00 N ATOM 67 CA LYS A 5 -5.020 -2.704 0.146 1.00 0.00 C ATOM 68 C LYS A 5 -4.906 -3.701 -1.015 1.00 0.00 C ATOM 69 O LYS A 5 -5.827 -3.804 -1.827 1.00 0.00 O ATOM 70 CB LYS A 5 -4.626 -1.257 -0.213 1.00 0.00 C ATOM 71 CG LYS A 5 -3.178 -1.069 -0.707 1.00 0.00 C ATOM 72 CD LYS A 5 -3.016 -1.139 -2.234 1.00 0.00 C ATOM 73 CE LYS A 5 -3.614 0.111 -2.886 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.409 0.148 -4.352 1.00 0.00 N ATOM 0 H LYS A 5 -3.279 -3.123 1.243 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.088 -2.713 0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.305 -0.894 -0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.777 -0.629 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.810 -0.104 -0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.549 -1.834 -0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.960 -1.223 -2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.510 -2.031 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.682 0.151 -2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.166 0.998 -2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.688 0.861 -4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.092 -0.786 -4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.303 0.395 -4.821 1.00 0.00 H new ATOM 88 N CYS A 6 -3.803 -4.453 -1.082 1.00 0.00 N ATOM 89 CA CYS A 6 -3.455 -5.346 -2.188 1.00 0.00 C ATOM 90 C CYS A 6 -4.173 -6.704 -2.090 1.00 0.00 C ATOM 91 O CYS A 6 -4.951 -7.074 -2.970 1.00 0.00 O ATOM 92 CB CYS A 6 -1.926 -5.500 -2.247 1.00 0.00 C ATOM 93 SG CYS A 6 -1.085 -3.980 -1.724 1.00 0.00 S ATOM 0 H CYS A 6 -3.103 -4.456 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.801 -4.901 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.617 -6.327 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.624 -5.753 -3.263 1.00 0.00 H new ATOM 98 N GLY A 7 -3.951 -7.426 -0.989 1.00 0.00 N ATOM 99 CA GLY A 7 -4.586 -8.715 -0.699 1.00 0.00 C ATOM 100 C GLY A 7 -3.765 -9.942 -1.094 1.00 0.00 C ATOM 101 O GLY A 7 -4.321 -10.872 -1.672 1.00 0.00 O ATOM 0 H GLY A 7 -3.309 -7.124 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.798 -8.767 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.544 -8.756 -1.217 1.00 0.00 H new ATOM 105 N LYS A 8 -2.442 -9.911 -0.863 1.00 0.00 N ATOM 106 CA LYS A 8 -1.497 -10.928 -1.370 1.00 0.00 C ATOM 107 C LYS A 8 -0.505 -11.487 -0.336 1.00 0.00 C ATOM 108 O LYS A 8 0.484 -12.117 -0.696 1.00 0.00 O ATOM 109 CB LYS A 8 -0.742 -10.365 -2.586 1.00 0.00 C ATOM 110 CG LYS A 8 -1.622 -9.652 -3.639 1.00 0.00 C ATOM 111 CD LYS A 8 -0.830 -9.160 -4.861 1.00 0.00 C ATOM 112 CE LYS A 8 -0.173 -7.775 -4.727 1.00 0.00 C ATOM 113 NZ LYS A 8 0.694 -7.649 -3.537 1.00 0.00 N ATOM 0 H LYS A 8 -1.992 -9.177 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.112 -11.784 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.012 -9.662 -2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.211 -11.183 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.403 -10.335 -3.972 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.120 -8.803 -3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.051 -9.890 -5.082 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.501 -9.140 -5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.418 -7.573 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.952 -7.014 -4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.272 -6.788 -3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.104 -7.591 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.317 -8.479 -3.472 1.00 0.00 H new ATOM 127 N GLU A 9 -0.739 -11.218 0.952 1.00 0.00 N ATOM 128 CA GLU A 9 0.117 -11.643 2.088 1.00 0.00 C ATOM 129 C GLU A 9 1.609 -11.252 1.988 1.00 0.00 C ATOM 130 O GLU A 9 2.461 -11.828 2.671 1.00 0.00 O ATOM 131 CB GLU A 9 -0.089 -13.148 2.367 1.00 0.00 C ATOM 132 CG GLU A 9 -1.545 -13.486 2.729 1.00 0.00 C ATOM 133 CD GLU A 9 -1.835 -14.984 2.639 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.545 -15.589 1.577 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.481 -15.544 3.558 1.00 0.00 O ATOM 0 H GLU A 9 -1.553 -10.682 1.253 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.221 -11.066 2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.206 -13.721 1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.566 -13.456 3.182 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.755 -13.138 3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.217 -12.948 2.061 1.00 0.00 H new ATOM 142 N GLY A 10 1.950 -10.255 1.164 1.00 0.00 N ATOM 143 CA GLY A 10 3.330 -9.898 0.845 1.00 0.00 C ATOM 144 C GLY A 10 4.002 -9.126 1.971 1.00 0.00 C ATOM 145 O GLY A 10 5.173 -9.376 2.274 1.00 0.00 O ATOM 0 H GLY A 10 1.262 -9.667 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.899 -10.805 0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.347 -9.298 -0.065 1.00 0.00 H new ATOM 149 N HIS A 11 3.262 -8.224 2.625 1.00 0.00 N ATOM 150 CA HIS A 11 3.731 -7.454 3.781 1.00 0.00 C ATOM 151 C HIS A 11 2.585 -6.742 4.533 1.00 0.00 C ATOM 152 O HIS A 11 1.413 -6.918 4.207 1.00 0.00 O ATOM 153 CB HIS A 11 4.789 -6.444 3.301 1.00 0.00 C ATOM 154 CG HIS A 11 4.364 -5.656 2.102 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.013 -5.583 0.894 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.221 -4.921 1.999 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.260 -4.836 0.076 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.139 -4.455 0.687 1.00 0.00 N ATOM 0 H HIS A 11 2.302 -8.005 2.360 1.00 0.00 H new ATOM 0 HA HIS A 11 4.170 -8.147 4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 11 5.018 -5.756 4.115 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.710 -6.979 3.067 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.906 -6.018 0.662 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.509 -4.734 2.789 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.525 -4.578 -0.939 1.00 0.00 H new ATOM 166 N GLN A 12 2.945 -5.907 5.515 1.00 0.00 N ATOM 167 CA GLN A 12 2.048 -5.059 6.308 1.00 0.00 C ATOM 168 C GLN A 12 2.060 -3.609 5.827 1.00 0.00 C ATOM 169 O GLN A 12 2.898 -3.213 5.022 1.00 0.00 O ATOM 170 CB GLN A 12 2.413 -5.259 7.795 1.00 0.00 C ATOM 171 CG GLN A 12 1.239 -5.145 8.785 1.00 0.00 C ATOM 172 CD GLN A 12 1.663 -5.498 10.212 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.558 -4.708 11.140 1.00 0.00 O ATOM 174 NE2 GLN A 12 2.189 -6.673 10.458 1.00 0.00 N ATOM 0 H GLN A 12 3.921 -5.799 5.792 1.00 0.00 H new ATOM 0 HA GLN A 12 1.007 -5.353 6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.869 -6.242 7.910 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.169 -4.523 8.068 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.843 -4.130 8.764 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.433 -5.808 8.471 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.290 -7.354 9.705 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.497 -6.906 11.402 1.00 0.00 H new ATOM 183 N MET A 13 1.115 -2.796 6.294 1.00 0.00 N ATOM 184 CA MET A 13 0.801 -1.478 5.723 1.00 0.00 C ATOM 185 C MET A 13 2.000 -0.547 5.617 1.00 0.00 C ATOM 186 O MET A 13 2.162 0.140 4.616 1.00 0.00 O ATOM 187 CB MET A 13 -0.250 -0.787 6.583 1.00 0.00 C ATOM 188 CG MET A 13 -1.394 -1.681 7.032 1.00 0.00 C ATOM 189 SD MET A 13 -1.388 -2.102 8.790 1.00 0.00 S ATOM 190 CE MET A 13 -3.177 -2.228 9.034 1.00 0.00 C ATOM 0 H MET A 13 0.532 -3.035 7.096 1.00 0.00 H new ATOM 0 HA MET A 13 0.444 -1.671 4.711 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.238 -0.374 7.466 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.662 0.053 6.024 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.336 -1.187 6.795 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.363 -2.604 6.452 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.385 -2.485 10.073 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.645 -1.273 8.795 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.580 -3.002 8.381 1.00 0.00 H new ATOM 200 N LYS A 14 2.830 -0.578 6.659 1.00 0.00 N ATOM 201 CA LYS A 14 4.130 0.081 6.825 1.00 0.00 C ATOM 202 C LYS A 14 5.149 -0.197 5.731 1.00 0.00 C ATOM 203 O LYS A 14 6.115 0.541 5.557 1.00 0.00 O ATOM 204 CB LYS A 14 4.669 -0.338 8.193 1.00 0.00 C ATOM 205 CG LYS A 14 4.650 -1.838 8.532 1.00 0.00 C ATOM 206 CD LYS A 14 4.211 -2.120 9.981 1.00 0.00 C ATOM 207 CE LYS A 14 2.690 -2.069 10.246 1.00 0.00 C ATOM 208 NZ LYS A 14 2.131 -0.722 10.521 1.00 0.00 N ATOM 0 H LYS A 14 2.587 -1.117 7.490 1.00 0.00 H new ATOM 0 HA LYS A 14 3.968 1.156 6.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.698 0.012 8.271 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.095 0.187 8.956 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.975 -2.352 7.847 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.645 -2.254 8.372 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.577 -3.106 10.266 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.699 -1.398 10.635 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.175 -2.487 9.381 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.465 -2.716 11.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.179 -0.818 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.747 -0.221 11.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.074 -0.182 9.634 1.00 0.00 H new ATOM 222 N ASP A 15 4.920 -1.281 5.015 1.00 0.00 N ATOM 223 CA ASP A 15 5.744 -1.813 3.947 1.00 0.00 C ATOM 224 C ASP A 15 5.017 -1.754 2.590 1.00 0.00 C ATOM 225 O ASP A 15 5.661 -1.740 1.543 1.00 0.00 O ATOM 226 CB ASP A 15 6.069 -3.239 4.365 1.00 0.00 C ATOM 227 CG ASP A 15 7.575 -3.496 4.454 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.203 -3.176 5.492 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.135 -4.082 3.497 1.00 0.00 O ATOM 0 H ASP A 15 4.092 -1.855 5.177 1.00 0.00 H new ATOM 0 HA ASP A 15 6.652 -1.228 3.804 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.611 -3.444 5.333 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.627 -3.933 3.650 1.00 0.00 H new ATOM 234 N CYS A 16 3.679 -1.683 2.626 1.00 0.00 N ATOM 235 CA CYS A 16 2.802 -1.504 1.482 1.00 0.00 C ATOM 236 C CYS A 16 2.759 -0.038 1.068 1.00 0.00 C ATOM 237 O CYS A 16 3.380 0.332 0.075 1.00 0.00 O ATOM 238 CB CYS A 16 1.427 -2.104 1.822 1.00 0.00 C ATOM 239 SG CYS A 16 0.181 -1.935 0.528 1.00 0.00 S ATOM 0 H CYS A 16 3.162 -1.753 3.503 1.00 0.00 H new ATOM 0 HA CYS A 16 3.179 -2.036 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.555 -3.163 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.054 -1.629 2.729 1.00 0.00 H new ATOM 244 N THR A 17 2.061 0.785 1.856 1.00 0.00 N ATOM 245 CA THR A 17 1.795 2.210 1.625 1.00 0.00 C ATOM 246 C THR A 17 1.377 2.497 0.167 1.00 0.00 C ATOM 247 O THR A 17 1.722 3.521 -0.411 1.00 0.00 O ATOM 248 CB THR A 17 2.941 3.087 2.178 1.00 0.00 C ATOM 249 OG1 THR A 17 2.620 4.458 2.102 1.00 0.00 O ATOM 250 CG2 THR A 17 4.290 2.864 1.493 1.00 0.00 C ATOM 0 H THR A 17 1.641 0.455 2.725 1.00 0.00 H new ATOM 0 HA THR A 17 0.918 2.502 2.202 1.00 0.00 H new ATOM 0 HB THR A 17 3.046 2.774 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.363 4.783 2.990 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.038 3.518 1.941 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.595 1.825 1.619 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.200 3.090 0.430 1.00 0.00 H new ATOM 258 N GLU A 18 0.640 1.587 -0.486 1.00 0.00 N ATOM 259 CA GLU A 18 0.280 1.740 -1.908 1.00 0.00 C ATOM 260 C GLU A 18 -1.137 2.275 -2.188 1.00 0.00 C ATOM 261 O GLU A 18 -1.615 2.132 -3.313 1.00 0.00 O ATOM 262 CB GLU A 18 0.579 0.460 -2.688 1.00 0.00 C ATOM 263 CG GLU A 18 2.051 0.053 -2.658 1.00 0.00 C ATOM 264 CD GLU A 18 2.569 -0.359 -4.035 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.399 -1.548 -4.400 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.168 0.477 -4.760 1.00 0.00 O ATOM 0 H GLU A 18 0.280 0.736 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 18 0.926 2.538 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.022 -0.353 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.270 0.596 -3.724 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.647 0.884 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.182 -0.774 -1.961 1.00 0.00 H new ATOM 273 N ARG A 19 -1.777 2.927 -1.200 1.00 0.00 N ATOM 274 CA ARG A 19 -3.086 3.616 -1.220 1.00 0.00 C ATOM 275 C ARG A 19 -4.288 2.772 -1.635 1.00 0.00 C ATOM 276 O ARG A 19 -4.774 2.877 -2.784 1.00 0.00 O ATOM 277 CB ARG A 19 -2.930 4.925 -1.984 1.00 0.00 C ATOM 278 CG ARG A 19 -2.421 4.908 -3.433 1.00 0.00 C ATOM 279 CD ARG A 19 -2.460 6.241 -4.196 1.00 0.00 C ATOM 280 NE ARG A 19 -1.186 6.551 -4.891 1.00 0.00 N ATOM 281 CZ ARG A 19 -0.457 5.766 -5.669 1.00 0.00 C ATOM 282 NH1 ARG A 19 -0.803 4.549 -5.962 1.00 0.00 N ATOM 283 NH2 ARG A 19 0.660 6.208 -6.159 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.714 1.966 -0.798 1.00 0.00 O ATOM 0 H ARG A 19 -1.351 2.992 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.357 3.833 -0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.902 5.417 -1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.254 5.558 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.392 4.550 -3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.009 4.180 -3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.268 6.211 -4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.691 7.046 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.824 7.494 -4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.669 4.161 -5.588 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.209 3.981 -6.566 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.972 7.155 -5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.226 5.608 -6.759 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 5.843 6.402 8.963 1.00 0.00 O ATOM 300 C5' DT B 20 5.748 7.818 8.867 1.00 0.00 C ATOM 301 C4' DT B 20 6.759 8.380 7.855 1.00 0.00 C ATOM 302 O4' DT B 20 8.089 7.957 8.163 1.00 0.00 O ATOM 303 C3' DT B 20 6.457 7.940 6.413 1.00 0.00 C ATOM 304 O3' DT B 20 6.406 9.055 5.531 1.00 0.00 O ATOM 305 C2' DT B 20 7.662 7.084 6.062 1.00 0.00 C ATOM 306 C1' DT B 20 8.750 7.686 6.940 1.00 0.00 C ATOM 307 N1 DT B 20 9.910 6.760 7.074 1.00 0.00 N ATOM 308 C2 DT B 20 11.031 7.000 6.272 1.00 0.00 C ATOM 309 O2 DT B 20 11.141 7.983 5.539 1.00 0.00 O ATOM 310 N3 DT B 20 12.073 6.105 6.354 1.00 0.00 N ATOM 311 C4 DT B 20 12.137 5.031 7.213 1.00 0.00 C ATOM 312 O4 DT B 20 13.174 4.360 7.240 1.00 0.00 O ATOM 313 C5 DT B 20 10.936 4.830 8.029 1.00 0.00 C ATOM 314 C7 DT B 20 10.872 3.679 9.021 1.00 0.00 C ATOM 315 C6 DT B 20 9.873 5.675 7.925 1.00 0.00 C ATOM 0 H5' DT B 20 5.925 8.263 9.846 1.00 0.00 H new ATOM 0 H5'' DT B 20 4.738 8.097 8.568 1.00 0.00 H new ATOM 0 H4' DT B 20 6.672 9.464 7.928 1.00 0.00 H new ATOM 0 H3' DT B 20 5.497 7.430 6.326 1.00 0.00 H new ATOM 0 H2' DT B 20 7.493 6.031 6.287 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.912 7.147 5.003 1.00 0.00 H new ATOM 0 HO5' DT B 20 5.465 5.993 8.156 1.00 0.00 H new ATOM 0 H1' DT B 20 9.193 8.592 6.527 1.00 0.00 H new ATOM 0 H3 DT B 20 12.864 6.249 5.726 1.00 0.00 H new ATOM 0 H71 DT B 20 10.233 3.956 9.859 1.00 0.00 H new ATOM 0 H72 DT B 20 10.463 2.797 8.529 1.00 0.00 H new ATOM 0 H73 DT B 20 11.875 3.458 9.387 1.00 0.00 H new ATOM 0 H6 DT B 20 8.988 5.493 8.517 1.00 0.00 H new ATOM 329 P DA B 21 5.026 9.722 5.074 1.00 0.00 P ATOM 330 OP1 DA B 21 5.150 11.185 5.229 1.00 0.00 O ATOM 331 OP2 DA B 21 3.854 9.034 5.658 1.00 0.00 O ATOM 332 O5' DA B 21 5.043 9.368 3.529 1.00 0.00 O ATOM 333 C5' DA B 21 5.271 10.356 2.520 1.00 0.00 C ATOM 334 C4' DA B 21 5.110 9.767 1.115 1.00 0.00 C ATOM 335 O4' DA B 21 6.253 8.992 0.757 1.00 0.00 O ATOM 336 C3' DA B 21 3.853 8.894 0.972 1.00 0.00 C ATOM 337 O3' DA B 21 2.751 9.580 0.398 1.00 0.00 O ATOM 338 C2' DA B 21 4.347 7.763 0.083 1.00 0.00 C ATOM 339 C1' DA B 21 5.852 7.689 0.368 1.00 0.00 C ATOM 340 N9 DA B 21 6.156 6.771 1.488 1.00 0.00 N ATOM 341 C8 DA B 21 5.277 6.259 2.404 1.00 0.00 C ATOM 342 N7 DA B 21 5.819 5.511 3.327 1.00 0.00 N ATOM 343 C5 DA B 21 7.163 5.473 2.939 1.00 0.00 C ATOM 344 C6 DA B 21 8.310 4.815 3.431 1.00 0.00 C ATOM 345 N6 DA B 21 8.297 4.002 4.469 1.00 0.00 N ATOM 346 N1 DA B 21 9.501 4.964 2.846 1.00 0.00 N ATOM 347 C2 DA B 21 9.563 5.739 1.768 1.00 0.00 C ATOM 348 N3 DA B 21 8.571 6.400 1.167 1.00 0.00 N ATOM 349 C4 DA B 21 7.382 6.229 1.818 1.00 0.00 C ATOM 0 H5' DA B 21 6.274 10.767 2.631 1.00 0.00 H new ATOM 0 H5'' DA B 21 4.572 11.182 2.652 1.00 0.00 H new ATOM 0 H4' DA B 21 5.006 10.619 0.443 1.00 0.00 H new ATOM 0 H3' DA B 21 3.460 8.564 1.934 1.00 0.00 H new ATOM 0 H2' DA B 21 3.850 6.823 0.322 1.00 0.00 H new ATOM 0 H2'' DA B 21 4.151 7.969 -0.969 1.00 0.00 H new ATOM 0 H1' DA B 21 6.370 7.325 -0.519 1.00 0.00 H new ATOM 0 H8 DA B 21 4.216 6.458 2.366 1.00 0.00 H new ATOM 0 H61 DA B 21 9.160 3.555 4.778 1.00 0.00 H new ATOM 0 H62 DA B 21 7.424 3.820 4.963 1.00 0.00 H new ATOM 0 H2 DA B 21 10.540 5.848 1.321 1.00 0.00 H new ATOM 361 P DC B 22 1.684 10.355 1.308 1.00 0.00 P ATOM 362 OP1 DC B 22 1.407 11.650 0.642 1.00 0.00 O ATOM 363 OP2 DC B 22 2.112 10.364 2.725 1.00 0.00 O ATOM 364 O5' DC B 22 0.365 9.475 1.247 1.00 0.00 O ATOM 365 C5' DC B 22 -0.904 10.074 1.463 1.00 0.00 C ATOM 366 C4' DC B 22 -1.976 9.117 2.008 1.00 0.00 C ATOM 367 O4' DC B 22 -2.644 8.389 0.994 1.00 0.00 O ATOM 368 C3' DC B 22 -1.455 8.089 3.020 1.00 0.00 C ATOM 369 O3' DC B 22 -2.189 8.317 4.217 1.00 0.00 O ATOM 370 C2' DC B 22 -1.746 6.750 2.304 1.00 0.00 C ATOM 371 C1' DC B 22 -2.026 7.125 0.836 1.00 0.00 C ATOM 372 N1 DC B 22 -0.869 7.207 -0.130 1.00 0.00 N ATOM 373 C2 DC B 22 -0.996 7.995 -1.296 1.00 0.00 C ATOM 374 O2 DC B 22 -2.044 8.562 -1.616 1.00 0.00 O ATOM 375 N3 DC B 22 0.015 8.114 -2.189 1.00 0.00 N ATOM 376 C4 DC B 22 1.115 7.429 -1.977 1.00 0.00 C ATOM 377 N4 DC B 22 2.051 7.559 -2.869 1.00 0.00 N ATOM 378 C5 DC B 22 1.260 6.516 -0.906 1.00 0.00 C ATOM 379 C6 DC B 22 0.249 6.413 -0.010 1.00 0.00 C ATOM 0 H5' DC B 22 -1.257 10.497 0.522 1.00 0.00 H new ATOM 0 H5'' DC B 22 -0.786 10.903 2.161 1.00 0.00 H new ATOM 0 H4' DC B 22 -2.663 9.800 2.508 1.00 0.00 H new ATOM 0 H3' DC B 22 -0.403 8.125 3.304 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.897 6.070 2.381 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.602 6.243 2.750 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.602 6.333 0.358 1.00 0.00 H new ATOM 0 H41 DC B 22 2.930 7.053 -2.763 1.00 0.00 H new ATOM 0 H42 DC B 22 1.906 8.167 -3.675 1.00 0.00 H new ATOM 0 H5 DC B 22 2.153 5.917 -0.805 1.00 0.00 H new ATOM 0 H6 DC B 22 0.321 5.705 0.802 1.00 0.00 H new ATOM 391 P DG B 23 -1.595 8.085 5.690 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.521 8.763 6.626 1.00 0.00 O ATOM 393 OP2 DG B 23 -0.155 8.438 5.725 1.00 0.00 O ATOM 394 O5' DG B 23 -1.781 6.528 5.951 1.00 0.00 O ATOM 395 C5' DG B 23 -3.013 5.877 5.622 1.00 0.00 C ATOM 396 C4' DG B 23 -2.791 4.464 5.069 1.00 0.00 C ATOM 397 O4' DG B 23 -1.516 4.393 4.445 1.00 0.00 O ATOM 398 C3' DG B 23 -2.875 3.396 6.160 1.00 0.00 C ATOM 399 O3' DG B 23 -4.061 2.606 6.203 1.00 0.00 O ATOM 400 C2' DG B 23 -1.724 2.462 5.814 1.00 0.00 C ATOM 401 C1' DG B 23 -0.849 3.202 4.789 1.00 0.00 C ATOM 402 N9 DG B 23 0.528 3.407 5.324 1.00 0.00 N ATOM 403 C8 DG B 23 1.215 2.526 6.117 1.00 0.00 C ATOM 404 N7 DG B 23 2.362 2.942 6.558 1.00 0.00 N ATOM 405 C5 DG B 23 2.508 4.180 5.940 1.00 0.00 C ATOM 406 C6 DG B 23 3.610 5.100 5.955 1.00 0.00 C ATOM 407 O6 DG B 23 4.704 4.992 6.506 1.00 0.00 O ATOM 408 N1 DG B 23 3.361 6.243 5.229 1.00 0.00 N ATOM 409 C2 DG B 23 2.253 6.436 4.482 1.00 0.00 C ATOM 410 N2 DG B 23 2.214 7.536 3.787 1.00 0.00 N ATOM 411 N3 DG B 23 1.258 5.562 4.343 1.00 0.00 N ATOM 412 C4 DG B 23 1.407 4.466 5.150 1.00 0.00 C ATOM 0 H5' DG B 23 -3.552 6.473 4.886 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.642 5.823 6.510 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.584 4.267 4.347 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.853 3.895 7.129 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.148 2.211 6.705 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.097 1.525 5.400 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.710 2.617 3.880 1.00 0.00 H new ATOM 0 H8 DG B 23 0.827 1.548 6.359 1.00 0.00 H new ATOM 0 H1 DG B 23 4.056 6.989 5.257 1.00 0.00 H new ATOM 0 H21 DG B 23 1.404 7.741 3.202 1.00 0.00 H new ATOM 0 H22 DG B 23 2.993 8.193 3.828 1.00 0.00 H new ATOM 424 P DC B 24 -5.543 3.199 6.366 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.506 4.254 7.403 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.450 2.049 6.574 1.00 0.00 O ATOM 427 O5' DC B 24 -5.892 3.844 4.932 1.00 0.00 O ATOM 428 C5' DC B 24 -6.406 5.164 4.763 1.00 0.00 C ATOM 429 C4' DC B 24 -6.297 5.696 3.311 1.00 0.00 C ATOM 430 O4' DC B 24 -5.511 4.857 2.461 1.00 0.00 O ATOM 431 C3' DC B 24 -7.627 5.889 2.571 1.00 0.00 C ATOM 432 O3' DC B 24 -8.292 7.135 2.772 1.00 0.00 O ATOM 433 C2' DC B 24 -7.153 5.763 1.142 1.00 0.00 C ATOM 434 C1' DC B 24 -6.146 4.639 1.204 1.00 0.00 C ATOM 435 N1 DC B 24 -6.875 3.335 1.026 1.00 0.00 N ATOM 436 C2 DC B 24 -7.335 3.017 -0.264 1.00 0.00 C ATOM 437 O2 DC B 24 -7.219 3.802 -1.209 1.00 0.00 O ATOM 438 N3 DC B 24 -8.008 1.871 -0.514 1.00 0.00 N ATOM 439 C4 DC B 24 -8.265 1.077 0.497 1.00 0.00 C ATOM 440 N4 DC B 24 -8.912 -0.004 0.175 1.00 0.00 N ATOM 441 C5 DC B 24 -7.918 1.372 1.842 1.00 0.00 C ATOM 442 C6 DC B 24 -7.209 2.509 2.071 1.00 0.00 C ATOM 0 H5' DC B 24 -5.871 5.841 5.429 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.452 5.178 5.068 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.830 6.666 3.480 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.385 5.184 2.913 1.00 0.00 H new ATOM 0 H2' DC B 24 -7.975 5.529 0.465 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.701 6.688 0.786 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.385 4.606 0.424 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.158 -0.684 0.894 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.174 -0.171 -0.797 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.206 0.718 2.652 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.908 2.763 3.077 1.00 0.00 H new ATOM 454 P DC B 25 -9.792 7.348 2.234 1.00 0.00 P ATOM 455 OP1 DC B 25 -9.787 7.241 0.760 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.334 8.581 2.849 1.00 0.00 O ATOM 457 O5' DC B 25 -10.548 6.081 2.832 1.00 0.00 O ATOM 458 C5' DC B 25 -10.712 5.938 4.236 1.00 0.00 C ATOM 459 C4' DC B 25 -11.147 4.526 4.622 1.00 0.00 C ATOM 460 O4' DC B 25 -12.415 4.190 4.080 1.00 0.00 O ATOM 461 C3' DC B 25 -10.178 3.415 4.183 1.00 0.00 C ATOM 462 O3' DC B 25 -9.421 2.960 5.298 1.00 0.00 O ATOM 463 C2' DC B 25 -11.117 2.298 3.720 1.00 0.00 C ATOM 464 C1' DC B 25 -12.502 2.784 4.177 1.00 0.00 C ATOM 465 N1 DC B 25 -13.660 2.249 3.397 1.00 0.00 N ATOM 466 C2 DC B 25 -14.723 1.639 4.082 1.00 0.00 C ATOM 467 O2 DC B 25 -14.772 1.581 5.316 1.00 0.00 O ATOM 468 N3 DC B 25 -15.736 1.035 3.411 1.00 0.00 N ATOM 469 C4 DC B 25 -15.677 1.009 2.094 1.00 0.00 C ATOM 470 N4 DC B 25 -16.601 0.309 1.506 1.00 0.00 N ATOM 471 C5 DC B 25 -14.659 1.647 1.339 1.00 0.00 C ATOM 472 C6 DC B 25 -13.666 2.273 2.022 1.00 0.00 C ATOM 0 H5' DC B 25 -11.454 6.655 4.589 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.774 6.178 4.737 1.00 0.00 H new ATOM 0 H4' DC B 25 -11.172 4.567 5.711 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.471 3.740 3.420 1.00 0.00 H new ATOM 0 H2' DC B 25 -11.076 2.161 2.639 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.857 1.341 4.173 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.808 2.252 5.010 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.715 2.420 5.182 1.00 0.00 H new ATOM 0 H41 DC B 25 -16.620 0.242 0.488 1.00 0.00 H new ATOM 0 H42 DC B 25 -17.307 -0.173 2.062 1.00 0.00 H new ATOM 0 H5 DC B 25 -14.673 1.635 0.259 1.00 0.00 H new ATOM 0 H6 DC B 25 -12.883 2.789 1.486 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.286 -3.712 -0.300 1.00 0.00 ZN