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 Set 1.1: A 12 GLN : amide:sc= 0.358 K(o=0.7,f=-6.5!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -115:sc= 0.345 (180deg=-0.179) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -3.95! K(o=-3.9!,f=-6.7) USER MOD Set 2.2: B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 172:sc= -0.0267 (180deg=-0.0913) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.677 (180deg=-1.21) USER MOD Single : A 13 MET CE :methyl -178:sc= 0 (180deg=-0.00866) USER MOD Single : A 17 THR OG1 : rot 110:sc= 2.07 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 -7.151 -9.785 4.607 1.00 0.00 N ATOM 2 CA LYS A 1 -6.137 -10.805 4.976 1.00 0.00 C ATOM 3 C LYS A 1 -4.822 -10.583 4.227 1.00 0.00 C ATOM 4 O LYS A 1 -4.835 -10.369 3.013 1.00 0.00 O ATOM 5 CB LYS A 1 -6.689 -12.238 4.824 1.00 0.00 C ATOM 6 CG LYS A 1 -7.128 -12.610 3.394 1.00 0.00 C ATOM 7 CD LYS A 1 -8.001 -13.867 3.379 1.00 0.00 C ATOM 8 CE LYS A 1 -8.654 -14.104 2.013 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.495 -15.322 2.063 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.068 -10.040 5.025 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.854 -8.855 4.965 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.242 -9.744 3.572 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.908 -10.683 6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.925 -12.944 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.541 -12.358 5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.679 -11.779 2.955 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.247 -12.771 2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.393 -14.732 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.777 -13.777 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.262 -13.243 1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.886 -14.212 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.936 -15.478 1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.904 -16.142 2.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.237 -15.202 2.782 1.00 0.00 H new ATOM 25 N GLY A 2 -3.674 -10.672 4.905 1.00 0.00 N ATOM 26 CA GLY A 2 -2.358 -10.403 4.307 1.00 0.00 C ATOM 27 C GLY A 2 -2.010 -8.911 4.197 1.00 0.00 C ATOM 28 O GLY A 2 -1.954 -8.227 5.222 1.00 0.00 O ATOM 0 H GLY A 2 -3.629 -10.934 5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.592 -10.900 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.326 -10.846 3.312 1.00 0.00 H new ATOM 32 N CYS A 3 -1.783 -8.410 2.969 1.00 0.00 N ATOM 33 CA CYS A 3 -1.646 -6.965 2.723 1.00 0.00 C ATOM 34 C CYS A 3 -2.925 -6.225 3.159 1.00 0.00 C ATOM 35 O CYS A 3 -4.014 -6.802 3.267 1.00 0.00 O ATOM 36 CB CYS A 3 -1.366 -6.672 1.231 1.00 0.00 C ATOM 37 SG CYS A 3 -0.017 -5.473 0.928 1.00 0.00 S ATOM 0 H CYS A 3 -1.691 -8.986 2.132 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.799 -6.609 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.121 -7.609 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.279 -6.295 0.771 1.00 0.00 H new ATOM 42 N TRP A 4 -2.802 -4.914 3.319 1.00 0.00 N ATOM 43 CA TRP A 4 -3.918 -4.007 3.585 1.00 0.00 C ATOM 44 C TRP A 4 -4.798 -3.851 2.337 1.00 0.00 C ATOM 45 O TRP A 4 -5.960 -4.262 2.330 1.00 0.00 O ATOM 46 CB TRP A 4 -3.328 -2.677 4.068 1.00 0.00 C ATOM 47 CG TRP A 4 -4.054 -1.421 3.740 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.382 -1.180 3.820 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.445 -0.188 3.277 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.634 0.112 3.396 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.469 0.772 3.069 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.118 0.200 3.017 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.182 2.070 2.635 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.824 1.505 2.618 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.843 2.454 2.454 1.00 0.00 C ATOM 0 H TRP A 4 -1.902 -4.437 3.267 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.573 -4.405 4.360 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.231 -2.731 5.152 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.320 -2.594 3.662 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.127 -1.884 4.161 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.565 0.525 3.333 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.319 -0.519 3.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.981 2.770 2.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.798 1.787 2.433 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.600 3.473 2.190 1.00 0.00 H new ATOM 66 N LYS A 5 -4.227 -3.315 1.251 1.00 0.00 N ATOM 67 CA LYS A 5 -4.958 -2.988 0.017 1.00 0.00 C ATOM 68 C LYS A 5 -4.810 -4.067 -1.052 1.00 0.00 C ATOM 69 O LYS A 5 -5.800 -4.416 -1.695 1.00 0.00 O ATOM 70 CB LYS A 5 -4.568 -1.571 -0.445 1.00 0.00 C ATOM 71 CG LYS A 5 -3.129 -1.428 -0.974 1.00 0.00 C ATOM 72 CD LYS A 5 -3.000 -1.613 -2.496 1.00 0.00 C ATOM 73 CE LYS A 5 -3.554 -0.394 -3.229 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.247 -0.420 -4.667 1.00 0.00 N ATOM 0 H LYS A 5 -3.233 -3.093 1.202 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.029 -2.976 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.259 -1.258 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.701 -0.884 0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.750 -0.442 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.495 -2.160 -0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.954 -1.762 -2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.539 -2.508 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.634 -0.350 -3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.139 0.512 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.643 0.427 -5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.216 -0.435 -4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.665 -1.270 -5.096 1.00 0.00 H new ATOM 88 N CYS A 6 -3.610 -4.631 -1.201 1.00 0.00 N ATOM 89 CA CYS A 6 -3.266 -5.584 -2.244 1.00 0.00 C ATOM 90 C CYS A 6 -4.063 -6.884 -2.064 1.00 0.00 C ATOM 91 O CYS A 6 -4.935 -7.215 -2.867 1.00 0.00 O ATOM 92 CB CYS A 6 -1.738 -5.793 -2.255 1.00 0.00 C ATOM 93 SG CYS A 6 -0.825 -4.294 -1.788 1.00 0.00 S ATOM 0 H CYS A 6 -2.830 -4.427 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.545 -5.197 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.480 -6.600 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.425 -6.109 -3.250 1.00 0.00 H new ATOM 98 N GLY A 7 -3.803 -7.583 -0.957 1.00 0.00 N ATOM 99 CA GLY A 7 -4.460 -8.837 -0.587 1.00 0.00 C ATOM 100 C GLY A 7 -3.683 -10.079 -1.016 1.00 0.00 C ATOM 101 O GLY A 7 -4.249 -10.965 -1.656 1.00 0.00 O ATOM 0 H GLY A 7 -3.108 -7.282 -0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.599 -8.860 0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.452 -8.865 -1.037 1.00 0.00 H new ATOM 105 N LYS A 8 -2.369 -10.107 -0.719 1.00 0.00 N ATOM 106 CA LYS A 8 -1.455 -11.183 -1.154 1.00 0.00 C ATOM 107 C LYS A 8 -0.462 -11.685 -0.101 1.00 0.00 C ATOM 108 O LYS A 8 0.518 -12.339 -0.442 1.00 0.00 O ATOM 109 CB LYS A 8 -0.678 -10.750 -2.404 1.00 0.00 C ATOM 110 CG LYS A 8 -1.526 -10.121 -3.522 1.00 0.00 C ATOM 111 CD LYS A 8 -0.679 -9.685 -4.724 1.00 0.00 C ATOM 112 CE LYS A 8 -0.104 -8.268 -4.602 1.00 0.00 C ATOM 113 NZ LYS A 8 0.763 -8.083 -3.420 1.00 0.00 N ATOM 0 H LYS A 8 -1.909 -9.382 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.116 -12.025 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.088 -10.034 -2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.161 -11.620 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.277 -10.839 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.061 -9.258 -3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.143 -10.390 -4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.290 -9.742 -5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.467 -8.038 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.926 -7.554 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.326 -7.216 -3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.174 -8.003 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.400 -8.900 -3.326 1.00 0.00 H new ATOM 127 N GLU A 9 -0.675 -11.339 1.168 1.00 0.00 N ATOM 128 CA GLU A 9 0.176 -11.776 2.295 1.00 0.00 C ATOM 129 C GLU A 9 1.689 -11.484 2.123 1.00 0.00 C ATOM 130 O GLU A 9 2.528 -12.221 2.639 1.00 0.00 O ATOM 131 CB GLU A 9 -0.110 -13.258 2.614 1.00 0.00 C ATOM 132 CG GLU A 9 -1.579 -13.543 2.967 1.00 0.00 C ATOM 133 CD GLU A 9 -1.857 -15.044 2.962 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.308 -15.758 3.836 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.580 -15.530 2.057 1.00 0.00 O ATOM 0 H GLU A 9 -1.450 -10.741 1.455 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.100 -11.163 3.153 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.172 -13.866 1.755 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.521 -13.570 3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.808 -13.130 3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.233 -13.045 2.251 1.00 0.00 H new ATOM 142 N GLY A 10 2.055 -10.437 1.372 1.00 0.00 N ATOM 143 CA GLY A 10 3.453 -10.100 1.095 1.00 0.00 C ATOM 144 C GLY A 10 4.083 -9.261 2.208 1.00 0.00 C ATOM 145 O GLY A 10 5.241 -9.483 2.580 1.00 0.00 O ATOM 0 H GLY A 10 1.386 -9.800 0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.027 -11.018 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.512 -9.553 0.154 1.00 0.00 H new ATOM 149 N HIS A 11 3.316 -8.313 2.755 1.00 0.00 N ATOM 150 CA HIS A 11 3.739 -7.438 3.850 1.00 0.00 C ATOM 151 C HIS A 11 2.538 -6.816 4.596 1.00 0.00 C ATOM 152 O HIS A 11 1.400 -7.281 4.494 1.00 0.00 O ATOM 153 CB HIS A 11 4.701 -6.367 3.291 1.00 0.00 C ATOM 154 CG HIS A 11 4.180 -5.633 2.090 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.814 -5.537 0.873 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.018 -4.919 1.997 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.041 -4.791 0.072 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.901 -4.461 0.689 1.00 0.00 N ATOM 0 H HIS A 11 2.363 -8.129 2.441 1.00 0.00 H new ATOM 0 HA HIS A 11 4.267 -8.032 4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.918 -5.644 4.078 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.645 -6.845 3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.315 -4.742 2.798 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.303 -4.497 -0.934 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.105 -3.971 0.281 1.00 0.00 H new ATOM 166 N GLN A 12 2.799 -5.747 5.345 1.00 0.00 N ATOM 167 CA GLN A 12 1.829 -4.848 5.966 1.00 0.00 C ATOM 168 C GLN A 12 1.984 -3.427 5.447 1.00 0.00 C ATOM 169 O GLN A 12 2.944 -3.092 4.767 1.00 0.00 O ATOM 170 CB GLN A 12 2.029 -4.933 7.486 1.00 0.00 C ATOM 171 CG GLN A 12 0.844 -4.403 8.304 1.00 0.00 C ATOM 172 CD GLN A 12 0.868 -4.943 9.720 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.268 -4.262 10.657 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.464 -6.177 9.901 1.00 0.00 N ATOM 0 H GLN A 12 3.759 -5.467 5.548 1.00 0.00 H new ATOM 0 HA GLN A 12 0.812 -5.147 5.712 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.210 -5.972 7.760 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.923 -4.371 7.756 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.873 -3.314 8.327 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.091 -4.686 7.820 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.135 -6.727 9.108 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.479 -6.587 10.835 1.00 0.00 H new ATOM 183 N MET A 13 1.043 -2.568 5.824 1.00 0.00 N ATOM 184 CA MET A 13 0.954 -1.142 5.525 1.00 0.00 C ATOM 185 C MET A 13 2.293 -0.416 5.542 1.00 0.00 C ATOM 186 O MET A 13 2.553 0.348 4.617 1.00 0.00 O ATOM 187 CB MET A 13 0.013 -0.535 6.558 1.00 0.00 C ATOM 188 CG MET A 13 -1.406 -1.056 6.370 1.00 0.00 C ATOM 189 SD MET A 13 -2.514 -0.871 7.781 1.00 0.00 S ATOM 190 CE MET A 13 -2.535 -2.580 8.402 1.00 0.00 C ATOM 0 H MET A 13 0.256 -2.877 6.395 1.00 0.00 H new ATOM 0 HA MET A 13 0.586 -1.026 4.505 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.364 -0.776 7.562 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.021 0.551 6.470 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.849 -0.543 5.516 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.352 -2.114 6.113 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.206 -2.648 9.258 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.882 -3.249 7.615 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.529 -2.869 8.706 1.00 0.00 H new ATOM 200 N LYS A 14 3.129 -0.674 6.553 1.00 0.00 N ATOM 201 CA LYS A 14 4.455 -0.062 6.733 1.00 0.00 C ATOM 202 C LYS A 14 5.476 -0.421 5.651 1.00 0.00 C ATOM 203 O LYS A 14 6.503 0.246 5.532 1.00 0.00 O ATOM 204 CB LYS A 14 4.977 -0.420 8.124 1.00 0.00 C ATOM 205 CG LYS A 14 4.363 0.437 9.239 1.00 0.00 C ATOM 206 CD LYS A 14 4.550 -0.247 10.606 1.00 0.00 C ATOM 207 CE LYS A 14 3.245 -0.697 11.283 1.00 0.00 C ATOM 208 NZ LYS A 14 2.380 -1.517 10.409 1.00 0.00 N ATOM 0 H LYS A 14 2.896 -1.335 7.294 1.00 0.00 H new ATOM 0 HA LYS A 14 4.324 1.016 6.635 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.767 -1.471 8.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.061 -0.303 8.140 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.832 1.421 9.250 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.302 0.592 9.045 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.195 -1.116 10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.071 0.440 11.273 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.488 -1.268 12.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.690 0.184 11.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.494 -1.006 10.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.871 -1.704 9.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.165 -2.419 10.881 1.00 0.00 H new ATOM 222 N ASP A 15 5.189 -1.465 4.888 1.00 0.00 N ATOM 223 CA ASP A 15 5.926 -1.910 3.701 1.00 0.00 C ATOM 224 C ASP A 15 5.109 -1.832 2.390 1.00 0.00 C ATOM 225 O ASP A 15 5.691 -1.962 1.312 1.00 0.00 O ATOM 226 CB ASP A 15 6.433 -3.324 3.991 1.00 0.00 C ATOM 227 CG ASP A 15 7.899 -3.293 4.400 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.756 -3.268 3.487 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.200 -3.258 5.622 1.00 0.00 O ATOM 0 H ASP A 15 4.388 -2.064 5.088 1.00 0.00 H new ATOM 0 HA ASP A 15 6.759 -1.231 3.521 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.838 -3.774 4.785 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.309 -3.949 3.107 1.00 0.00 H new ATOM 234 N CYS A 16 3.798 -1.586 2.493 1.00 0.00 N ATOM 235 CA CYS A 16 2.852 -1.417 1.400 1.00 0.00 C ATOM 236 C CYS A 16 2.802 0.050 0.967 1.00 0.00 C ATOM 237 O CYS A 16 3.302 0.397 -0.100 1.00 0.00 O ATOM 238 CB CYS A 16 1.492 -1.977 1.858 1.00 0.00 C ATOM 239 SG CYS A 16 0.270 -2.223 0.550 1.00 0.00 S ATOM 0 H CYS A 16 3.347 -1.495 3.403 1.00 0.00 H new ATOM 0 HA CYS A 16 3.160 -1.972 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.661 -2.931 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.072 -1.299 2.601 1.00 0.00 H new ATOM 244 N THR A 17 2.215 0.900 1.816 1.00 0.00 N ATOM 245 CA THR A 17 1.919 2.316 1.564 1.00 0.00 C ATOM 246 C THR A 17 1.275 2.568 0.185 1.00 0.00 C ATOM 247 O THR A 17 1.581 3.546 -0.479 1.00 0.00 O ATOM 248 CB THR A 17 3.113 3.225 1.945 1.00 0.00 C ATOM 249 OG1 THR A 17 2.773 4.590 1.841 1.00 0.00 O ATOM 250 CG2 THR A 17 4.401 3.003 1.160 1.00 0.00 C ATOM 0 H THR A 17 1.918 0.604 2.746 1.00 0.00 H new ATOM 0 HA THR A 17 1.125 2.622 2.245 1.00 0.00 H new ATOM 0 HB THR A 17 3.320 2.935 2.975 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.723 4.984 2.737 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.166 3.695 1.513 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.744 1.978 1.305 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.216 3.177 0.100 1.00 0.00 H new ATOM 258 N GLU A 18 0.349 1.716 -0.285 1.00 0.00 N ATOM 259 CA GLU A 18 -0.256 1.868 -1.636 1.00 0.00 C ATOM 260 C GLU A 18 -1.644 2.553 -1.733 1.00 0.00 C ATOM 261 O GLU A 18 -2.251 2.545 -2.806 1.00 0.00 O ATOM 262 CB GLU A 18 -0.265 0.519 -2.354 1.00 0.00 C ATOM 263 CG GLU A 18 1.109 -0.059 -2.666 1.00 0.00 C ATOM 264 CD GLU A 18 1.980 0.730 -3.656 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.558 1.764 -4.240 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.077 0.218 -3.974 1.00 0.00 O ATOM 0 H GLU A 18 -0.001 0.916 0.241 1.00 0.00 H new ATOM 0 HA GLU A 18 0.397 2.586 -2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.812 -0.197 -1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.817 0.626 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.659 -0.154 -1.730 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.973 -1.066 -3.060 1.00 0.00 H new ATOM 273 N ARG A 19 -2.134 3.188 -0.657 1.00 0.00 N ATOM 274 CA ARG A 19 -3.459 3.855 -0.549 1.00 0.00 C ATOM 275 C ARG A 19 -4.662 2.900 -0.671 1.00 0.00 C ATOM 276 O ARG A 19 -5.815 3.371 -0.552 1.00 0.00 O ATOM 277 CB ARG A 19 -3.518 5.017 -1.576 1.00 0.00 C ATOM 278 CG ARG A 19 -4.615 6.069 -1.358 1.00 0.00 C ATOM 279 CD ARG A 19 -4.517 7.222 -2.376 1.00 0.00 C ATOM 280 NE ARG A 19 -5.848 7.718 -2.752 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.180 8.825 -3.383 1.00 0.00 C ATOM 282 NH1 ARG A 19 -5.317 9.692 -3.822 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.441 9.049 -3.601 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.509 1.677 -0.863 1.00 0.00 O ATOM 0 H ARG A 19 -1.598 3.259 0.208 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.549 4.252 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.553 5.524 -1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.649 4.588 -2.569 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.593 5.595 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.538 6.470 -0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.930 8.036 -1.951 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.989 6.880 -3.266 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.628 7.117 -2.485 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.319 9.533 -3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.638 10.532 -4.304 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.140 8.377 -3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.732 9.897 -4.087 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.691 1.165 2.950 1.00 0.00 O ATOM 300 C5' DT B 20 9.685 1.796 2.146 1.00 0.00 C ATOM 301 C4' DT B 20 9.456 1.600 0.639 1.00 0.00 C ATOM 302 O4' DT B 20 9.693 0.248 0.277 1.00 0.00 O ATOM 303 C3' DT B 20 8.047 1.963 0.133 1.00 0.00 C ATOM 304 O3' DT B 20 8.088 3.010 -0.829 1.00 0.00 O ATOM 305 C2' DT B 20 7.599 0.666 -0.543 1.00 0.00 C ATOM 306 C1' DT B 20 8.919 -0.043 -0.877 1.00 0.00 C ATOM 307 N1 DT B 20 8.814 -1.513 -1.182 1.00 0.00 N ATOM 308 C2 DT B 20 9.950 -2.333 -0.996 1.00 0.00 C ATOM 309 O2 DT B 20 11.009 -1.973 -0.480 1.00 0.00 O ATOM 310 N3 DT B 20 9.878 -3.633 -1.434 1.00 0.00 N ATOM 311 C4 DT B 20 8.789 -4.232 -2.016 1.00 0.00 C ATOM 312 O4 DT B 20 8.867 -5.423 -2.337 1.00 0.00 O ATOM 313 C5 DT B 20 7.639 -3.346 -2.194 1.00 0.00 C ATOM 314 C7 DT B 20 6.379 -3.896 -2.845 1.00 0.00 C ATOM 315 C6 DT B 20 7.683 -2.045 -1.782 1.00 0.00 C ATOM 0 H5' DT B 20 10.665 1.400 2.413 1.00 0.00 H new ATOM 0 H5'' DT B 20 9.701 2.863 2.369 1.00 0.00 H new ATOM 0 H4' DT B 20 10.158 2.291 0.173 1.00 0.00 H new ATOM 0 H3' DT B 20 7.391 2.313 0.930 1.00 0.00 H new ATOM 0 H2' DT B 20 6.977 0.063 0.119 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.012 0.864 -1.440 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.889 1.321 3.897 1.00 0.00 H new ATOM 0 H1' DT B 20 9.354 0.307 -1.813 1.00 0.00 H new ATOM 0 H3 DT B 20 10.713 -4.207 -1.315 1.00 0.00 H new ATOM 0 H71 DT B 20 5.508 -3.372 -2.452 1.00 0.00 H new ATOM 0 H72 DT B 20 6.434 -3.751 -3.924 1.00 0.00 H new ATOM 0 H73 DT B 20 6.291 -4.960 -2.626 1.00 0.00 H new ATOM 0 H6 DT B 20 6.817 -1.416 -1.927 1.00 0.00 H new ATOM 329 P DA B 21 8.400 4.531 -0.446 1.00 0.00 P ATOM 330 OP1 DA B 21 9.660 4.886 -1.147 1.00 0.00 O ATOM 331 OP2 DA B 21 8.304 4.731 1.022 1.00 0.00 O ATOM 332 O5' DA B 21 7.200 5.366 -1.073 1.00 0.00 O ATOM 333 C5' DA B 21 7.215 6.786 -1.125 1.00 0.00 C ATOM 334 C4' DA B 21 5.808 7.387 -1.323 1.00 0.00 C ATOM 335 O4' DA B 21 5.335 7.220 -2.653 1.00 0.00 O ATOM 336 C3' DA B 21 4.746 6.795 -0.378 1.00 0.00 C ATOM 337 O3' DA B 21 4.326 7.680 0.668 1.00 0.00 O ATOM 338 C2' DA B 21 3.648 6.309 -1.317 1.00 0.00 C ATOM 339 C1' DA B 21 4.322 6.224 -2.693 1.00 0.00 C ATOM 340 N9 DA B 21 4.867 4.870 -2.987 1.00 0.00 N ATOM 341 C8 DA B 21 4.335 3.661 -2.612 1.00 0.00 C ATOM 342 N7 DA B 21 5.044 2.620 -2.962 1.00 0.00 N ATOM 343 C5 DA B 21 6.138 3.198 -3.626 1.00 0.00 C ATOM 344 C6 DA B 21 7.318 2.701 -4.232 1.00 0.00 C ATOM 345 N6 DA B 21 7.678 1.434 -4.300 1.00 0.00 N ATOM 346 N1 DA B 21 8.194 3.511 -4.830 1.00 0.00 N ATOM 347 C2 DA B 21 7.893 4.799 -4.890 1.00 0.00 C ATOM 348 N3 DA B 21 6.823 5.416 -4.400 1.00 0.00 N ATOM 349 C4 DA B 21 5.995 4.558 -3.724 1.00 0.00 C ATOM 0 H5' DA B 21 7.862 7.109 -1.940 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.646 7.175 -0.203 1.00 0.00 H new ATOM 0 H4' DA B 21 5.939 8.444 -1.093 1.00 0.00 H new ATOM 0 H3' DA B 21 5.135 5.973 0.223 1.00 0.00 H new ATOM 0 H2' DA B 21 3.261 5.339 -1.005 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.805 6.999 -1.331 1.00 0.00 H new ATOM 0 H1' DA B 21 3.611 6.394 -3.501 1.00 0.00 H new ATOM 0 H8 DA B 21 3.404 3.577 -2.071 1.00 0.00 H new ATOM 0 H61 DA B 21 8.551 1.176 -4.760 1.00 0.00 H new ATOM 0 H62 DA B 21 7.083 0.712 -3.893 1.00 0.00 H new ATOM 0 H2 DA B 21 8.607 5.427 -5.402 1.00 0.00 H new ATOM 361 P DC B 22 3.461 9.026 0.458 1.00 0.00 P ATOM 362 OP1 DC B 22 3.717 9.601 -0.879 1.00 0.00 O ATOM 363 OP2 DC B 22 3.704 9.893 1.637 1.00 0.00 O ATOM 364 O5' DC B 22 1.909 8.662 0.500 1.00 0.00 O ATOM 365 C5' DC B 22 0.933 9.694 0.416 1.00 0.00 C ATOM 366 C4' DC B 22 -0.357 9.411 1.206 1.00 0.00 C ATOM 367 O4' DC B 22 -1.417 8.956 0.387 1.00 0.00 O ATOM 368 C3' DC B 22 -0.239 8.324 2.270 1.00 0.00 C ATOM 369 O3' DC B 22 -1.093 8.698 3.349 1.00 0.00 O ATOM 370 C2' DC B 22 -0.681 7.055 1.525 1.00 0.00 C ATOM 371 C1' DC B 22 -1.308 7.553 0.198 1.00 0.00 C ATOM 372 N1 DC B 22 -0.587 7.225 -1.083 1.00 0.00 N ATOM 373 C2 DC B 22 -0.736 8.043 -2.229 1.00 0.00 C ATOM 374 O2 DC B 22 -1.497 9.008 -2.275 1.00 0.00 O ATOM 375 N3 DC B 22 -0.094 7.753 -3.385 1.00 0.00 N ATOM 376 C4 DC B 22 0.554 6.613 -3.484 1.00 0.00 C ATOM 377 N4 DC B 22 1.158 6.373 -4.608 1.00 0.00 N ATOM 378 C5 DC B 22 0.604 5.672 -2.438 1.00 0.00 C ATOM 379 C6 DC B 22 0.043 6.010 -1.247 1.00 0.00 C ATOM 0 H5' DC B 22 0.677 9.851 -0.632 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.371 10.623 0.780 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.547 10.384 1.658 1.00 0.00 H new ATOM 0 H3' DC B 22 0.748 8.172 2.706 1.00 0.00 H new ATOM 0 H2' DC B 22 0.166 6.395 1.336 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.403 6.487 2.111 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.250 7.029 0.036 1.00 0.00 H new ATOM 0 H41 DC B 22 1.674 5.502 -4.734 1.00 0.00 H new ATOM 0 H42 DC B 22 1.116 7.055 -5.365 1.00 0.00 H new ATOM 0 H5 DC B 22 1.074 4.710 -2.578 1.00 0.00 H new ATOM 0 H6 DC B 22 0.091 5.318 -0.419 1.00 0.00 H new ATOM 391 P DG B 23 -0.611 8.646 4.871 1.00 0.00 P ATOM 392 OP1 DG B 23 -1.553 9.463 5.667 1.00 0.00 O ATOM 393 OP2 DG B 23 0.820 9.017 4.905 1.00 0.00 O ATOM 394 O5' DG B 23 -0.788 7.138 5.342 1.00 0.00 O ATOM 395 C5' DG B 23 -2.016 6.452 5.130 1.00 0.00 C ATOM 396 C4' DG B 23 -1.834 4.936 5.062 1.00 0.00 C ATOM 397 O4' DG B 23 -0.641 4.677 4.342 1.00 0.00 O ATOM 398 C3' DG B 23 -1.733 4.203 6.399 1.00 0.00 C ATOM 399 O3' DG B 23 -2.945 3.684 6.924 1.00 0.00 O ATOM 400 C2' DG B 23 -0.871 3.011 6.016 1.00 0.00 C ATOM 401 C1' DG B 23 -0.016 3.517 4.843 1.00 0.00 C ATOM 402 N9 DG B 23 1.408 3.698 5.292 1.00 0.00 N ATOM 403 C8 DG B 23 2.127 2.802 6.045 1.00 0.00 C ATOM 404 N7 DG B 23 3.384 3.101 6.218 1.00 0.00 N ATOM 405 C5 DG B 23 3.543 4.280 5.504 1.00 0.00 C ATOM 406 C6 DG B 23 4.732 5.038 5.220 1.00 0.00 C ATOM 407 O6 DG B 23 5.904 4.786 5.510 1.00 0.00 O ATOM 408 N1 DG B 23 4.482 6.189 4.515 1.00 0.00 N ATOM 409 C2 DG B 23 3.239 6.589 4.173 1.00 0.00 C ATOM 410 N2 DG B 23 3.106 7.798 3.734 1.00 0.00 N ATOM 411 N3 DG B 23 2.125 5.876 4.340 1.00 0.00 N ATOM 412 C4 DG B 23 2.327 4.706 5.009 1.00 0.00 C ATOM 0 H5' DG B 23 -2.469 6.802 4.203 1.00 0.00 H new ATOM 0 H5'' DG B 23 -2.709 6.696 5.935 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.740 4.557 4.589 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.374 4.885 7.169 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.249 2.687 6.850 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.482 2.157 5.723 1.00 0.00 H new ATOM 0 H1' DG B 23 0.045 2.803 4.022 1.00 0.00 H new ATOM 0 H8 DG B 23 1.682 1.912 6.464 1.00 0.00 H new ATOM 0 H1 DG B 23 5.273 6.770 4.236 1.00 0.00 H new ATOM 0 H21 DG B 23 2.185 8.144 3.464 1.00 0.00 H new ATOM 0 H22 DG B 23 3.922 8.406 3.658 1.00 0.00 H new ATOM 424 P DC B 24 -4.064 4.595 7.576 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.387 5.729 8.245 1.00 0.00 O ATOM 426 OP2 DC B 24 -4.937 3.711 8.379 1.00 0.00 O ATOM 427 O5' DC B 24 -4.907 5.117 6.346 1.00 0.00 O ATOM 428 C5' DC B 24 -5.675 4.267 5.514 1.00 0.00 C ATOM 429 C4' DC B 24 -5.672 4.793 4.082 1.00 0.00 C ATOM 430 O4' DC B 24 -6.719 4.254 3.303 1.00 0.00 O ATOM 431 C3' DC B 24 -5.938 6.276 3.934 1.00 0.00 C ATOM 432 O3' DC B 24 -4.853 7.105 4.297 1.00 0.00 O ATOM 433 C2' DC B 24 -6.190 6.346 2.435 1.00 0.00 C ATOM 434 C1' DC B 24 -6.761 4.961 2.068 1.00 0.00 C ATOM 435 N1 DC B 24 -8.099 5.029 1.387 1.00 0.00 N ATOM 436 C2 DC B 24 -9.124 4.089 1.642 1.00 0.00 C ATOM 437 O2 DC B 24 -8.982 3.101 2.352 1.00 0.00 O ATOM 438 N3 DC B 24 -10.367 4.250 1.119 1.00 0.00 N ATOM 439 C4 DC B 24 -10.566 5.246 0.278 1.00 0.00 C ATOM 440 N4 DC B 24 -11.773 5.411 -0.164 1.00 0.00 N ATOM 441 C5 DC B 24 -9.554 6.151 -0.114 1.00 0.00 C ATOM 442 C6 DC B 24 -8.325 6.001 0.436 1.00 0.00 C ATOM 0 H5' DC B 24 -6.698 4.208 5.886 1.00 0.00 H new ATOM 0 H5'' DC B 24 -5.268 3.256 5.539 1.00 0.00 H new ATOM 0 H4' DC B 24 -4.666 4.516 3.766 1.00 0.00 H new ATOM 0 H3' DC B 24 -6.738 6.633 4.582 1.00 0.00 H new ATOM 0 H2' DC B 24 -6.893 7.142 2.188 1.00 0.00 H new ATOM 0 H2'' DC B 24 -5.270 6.552 1.888 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.186 4.438 1.304 1.00 0.00 H new ATOM 0 H41 DC B 24 -11.978 6.168 -0.817 1.00 0.00 H new ATOM 0 H42 DC B 24 -12.518 4.784 0.141 1.00 0.00 H new ATOM 0 H5 DC B 24 -9.754 6.936 -0.828 1.00 0.00 H new ATOM 0 H6 DC B 24 -7.517 6.647 0.127 1.00 0.00 H new ATOM 454 P DC B 25 -5.028 8.660 4.556 1.00 0.00 P ATOM 455 OP1 DC B 25 -4.287 9.390 3.508 1.00 0.00 O ATOM 456 OP2 DC B 25 -4.721 8.970 5.974 1.00 0.00 O ATOM 457 O5' DC B 25 -6.561 8.986 4.278 1.00 0.00 O ATOM 458 C5' DC B 25 -7.545 9.054 5.299 1.00 0.00 C ATOM 459 C4' DC B 25 -8.925 9.309 4.695 1.00 0.00 C ATOM 460 O4' DC B 25 -8.865 10.431 3.830 1.00 0.00 O ATOM 461 C3' DC B 25 -9.499 8.148 3.874 1.00 0.00 C ATOM 462 O3' DC B 25 -10.746 7.744 4.422 1.00 0.00 O ATOM 463 C2' DC B 25 -9.731 8.787 2.507 1.00 0.00 C ATOM 464 C1' DC B 25 -9.876 10.277 2.848 1.00 0.00 C ATOM 465 N1 DC B 25 -9.744 11.204 1.674 1.00 0.00 N ATOM 466 C2 DC B 25 -9.208 12.497 1.837 1.00 0.00 C ATOM 467 O2 DC B 25 -8.811 12.937 2.916 1.00 0.00 O ATOM 468 N3 DC B 25 -9.059 13.328 0.775 1.00 0.00 N ATOM 469 C4 DC B 25 -9.532 12.946 -0.396 1.00 0.00 C ATOM 470 N4 DC B 25 -9.340 13.782 -1.371 1.00 0.00 N ATOM 471 C5 DC B 25 -10.136 11.686 -0.617 1.00 0.00 C ATOM 472 C6 DC B 25 -10.235 10.839 0.438 1.00 0.00 C ATOM 0 H5' DC B 25 -7.296 9.850 6.000 1.00 0.00 H new ATOM 0 H5'' DC B 25 -7.556 8.122 5.865 1.00 0.00 H new ATOM 0 H4' DC B 25 -9.579 9.461 5.554 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.853 7.270 3.849 1.00 0.00 H new ATOM 0 H2' DC B 25 -8.897 8.607 1.829 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.625 8.394 2.023 1.00 0.00 H new ATOM 0 HO3' DC B 25 -11.111 7.003 3.894 1.00 0.00 H new ATOM 0 H1' DC B 25 -10.873 10.549 3.195 1.00 0.00 H new ATOM 0 H41 DC B 25 -9.676 13.559 -2.308 1.00 0.00 H new ATOM 0 H42 DC B 25 -8.853 14.662 -1.200 1.00 0.00 H new ATOM 0 H5 DC B 25 -10.506 11.408 -1.593 1.00 0.00 H new ATOM 0 H6 DC B 25 -10.701 9.873 0.309 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.572 -3.960 -0.339 1.00 0.00 ZN