USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 130 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 3 CYS SG : rot 165:sc= -0.377! USER MOD Set 1.2: A 6 CYS SG : rot 59:sc= 0.807 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -3.68! C(o=-3.2!,f=-18!) USER MOD Set 1.4: A 16 CYS SG : rot 157:sc= 0.0896 USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.23 (180deg=1.18) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.315 (180deg=-0.704) 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+ -174:sc= 0 (180deg=-0.0198) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 -3.555 -10.665 5.016 1.00 0.00 N ATOM 26 CA GLY A 2 -2.274 -10.406 4.339 1.00 0.00 C ATOM 27 C GLY A 2 -1.906 -8.922 4.397 1.00 0.00 C ATOM 28 O GLY A 2 -1.660 -8.373 5.480 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.487 -10.997 4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.338 -10.727 3.299 1.00 0.00 H new ATOM 32 N CYS A 3 -1.922 -8.276 3.231 1.00 0.00 N ATOM 33 CA CYS A 3 -1.854 -6.832 3.048 1.00 0.00 C ATOM 34 C CYS A 3 -3.136 -6.140 3.515 1.00 0.00 C ATOM 35 O CYS A 3 -4.186 -6.745 3.748 1.00 0.00 O ATOM 36 CB CYS A 3 -1.599 -6.519 1.563 1.00 0.00 C ATOM 37 SG CYS A 3 -0.838 -4.871 1.327 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 -8.775 2.344 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.035 -6.450 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.947 -7.283 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.541 -6.564 1.017 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.356 -4.784 0.123 1.00 0.00 H new ATOM 42 N TRP A 4 -3.035 -4.827 3.523 1.00 0.00 N ATOM 43 CA TRP A 4 -4.106 -3.865 3.704 1.00 0.00 C ATOM 44 C TRP A 4 -4.867 -3.632 2.390 1.00 0.00 C ATOM 45 O TRP A 4 -6.065 -3.912 2.318 1.00 0.00 O ATOM 46 CB TRP A 4 -3.417 -2.614 4.242 1.00 0.00 C ATOM 47 CG TRP A 4 -4.016 -1.300 3.941 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.276 -0.876 4.176 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.307 -0.192 3.353 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.386 0.432 3.750 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.197 0.901 3.231 1.00 0.00 C ATOM 52 CE3 TRP A 4 -1.980 -0.014 2.925 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.781 2.116 2.691 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.564 1.199 2.373 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.461 2.271 2.248 1.00 0.00 C ATOM 0 H TRP A 4 -2.133 -4.368 3.393 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.874 -4.206 4.398 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.354 -2.710 5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.395 -2.608 3.862 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.066 -1.462 4.623 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.241 0.984 3.811 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.274 -0.825 3.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.476 2.939 2.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.543 1.313 2.039 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.137 3.206 1.815 1.00 0.00 H new ATOM 66 N LYS A 5 -4.169 -3.183 1.335 1.00 0.00 N ATOM 67 CA LYS A 5 -4.768 -2.845 0.029 1.00 0.00 C ATOM 68 C LYS A 5 -4.486 -3.862 -1.077 1.00 0.00 C ATOM 69 O LYS A 5 -5.320 -4.010 -1.974 1.00 0.00 O ATOM 70 CB LYS A 5 -4.425 -1.387 -0.352 1.00 0.00 C ATOM 71 CG LYS A 5 -3.021 -1.136 -0.939 1.00 0.00 C ATOM 72 CD LYS A 5 -2.867 -1.358 -2.458 1.00 0.00 C ATOM 73 CE LYS A 5 -3.822 -0.484 -3.280 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.146 0.381 -4.271 1.00 0.00 N ATOM 0 H LYS A 5 -3.159 -3.042 1.363 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.850 -2.910 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.163 -1.042 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.537 -0.767 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.734 -0.109 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.313 -1.786 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.840 -1.142 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.051 -2.407 -2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.531 -1.129 -3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.400 0.143 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.843 0.730 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.706 1.188 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.413 -0.166 -4.767 1.00 0.00 H new ATOM 88 N CYS A 6 -3.345 -4.562 -1.033 1.00 0.00 N ATOM 89 CA CYS A 6 -2.877 -5.389 -2.148 1.00 0.00 C ATOM 90 C CYS A 6 -3.697 -6.683 -2.300 1.00 0.00 C ATOM 91 O CYS A 6 -4.114 -7.050 -3.397 1.00 0.00 O ATOM 92 CB CYS A 6 -1.385 -5.710 -1.961 1.00 0.00 C ATOM 93 SG CYS A 6 -0.370 -4.228 -1.721 1.00 0.00 S ATOM 0 H CYS A 6 -2.723 -4.570 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.016 -4.820 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.265 -6.369 -1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.024 -6.255 -2.833 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.796 -3.574 -0.681 1.00 0.00 H new ATOM 98 N GLY A 7 -3.920 -7.356 -1.176 1.00 0.00 N ATOM 99 CA GLY A 7 -4.778 -8.531 -1.006 1.00 0.00 C ATOM 100 C GLY A 7 -4.038 -9.862 -0.852 1.00 0.00 C ATOM 101 O GLY A 7 -4.633 -10.922 -1.037 1.00 0.00 O ATOM 0 H GLY A 7 -3.478 -7.079 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.405 -8.379 -0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.445 -8.602 -1.866 1.00 0.00 H new ATOM 105 N LYS A 8 -2.743 -9.801 -0.531 1.00 0.00 N ATOM 106 CA LYS A 8 -1.762 -10.897 -0.587 1.00 0.00 C ATOM 107 C LYS A 8 -0.959 -10.938 0.713 1.00 0.00 C ATOM 108 O LYS A 8 -0.761 -9.881 1.304 1.00 0.00 O ATOM 109 CB LYS A 8 -0.791 -10.638 -1.755 1.00 0.00 C ATOM 110 CG LYS A 8 -1.459 -10.205 -3.078 1.00 0.00 C ATOM 111 CD LYS A 8 -0.443 -9.861 -4.173 1.00 0.00 C ATOM 112 CE LYS A 8 0.048 -8.404 -4.206 1.00 0.00 C ATOM 113 NZ LYS A 8 0.857 -8.010 -3.029 1.00 0.00 N ATOM 0 H LYS A 8 -2.321 -8.932 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.284 -11.843 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.083 -9.866 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.215 -11.546 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.109 -11.006 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.093 -9.338 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.423 -10.512 -4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.888 -10.095 -5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.641 -8.252 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.816 -7.743 -4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.357 -7.121 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.233 -7.876 -2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.550 -8.756 -2.818 1.00 0.00 H new ATOM 127 N GLU A 9 -0.408 -12.075 1.128 1.00 0.00 N ATOM 128 CA GLU A 9 0.560 -12.158 2.239 1.00 0.00 C ATOM 129 C GLU A 9 1.974 -11.682 1.828 1.00 0.00 C ATOM 130 O GLU A 9 2.971 -12.386 2.010 1.00 0.00 O ATOM 131 CB GLU A 9 0.575 -13.566 2.854 1.00 0.00 C ATOM 132 CG GLU A 9 -0.705 -13.899 3.630 1.00 0.00 C ATOM 133 CD GLU A 9 -0.606 -15.298 4.248 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.370 -15.571 4.990 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.502 -16.147 4.024 1.00 0.00 O ATOM 0 H GLU A 9 -0.617 -12.979 0.704 1.00 0.00 H new ATOM 0 HA GLU A 9 0.225 -11.467 3.012 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.713 -14.301 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.431 -13.654 3.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.866 -13.159 4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.566 -13.849 2.963 1.00 0.00 H new ATOM 142 N GLY A 10 2.058 -10.495 1.223 1.00 0.00 N ATOM 143 CA GLY A 10 3.310 -9.882 0.782 1.00 0.00 C ATOM 144 C GLY A 10 3.963 -8.997 1.842 1.00 0.00 C ATOM 145 O GLY A 10 5.186 -8.985 1.969 1.00 0.00 O ATOM 0 H GLY A 10 1.239 -9.922 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.009 -10.668 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.119 -9.285 -0.110 1.00 0.00 H new ATOM 149 N HIS A 11 3.157 -8.229 2.575 1.00 0.00 N ATOM 150 CA HIS A 11 3.590 -7.235 3.558 1.00 0.00 C ATOM 151 C HIS A 11 2.373 -6.641 4.298 1.00 0.00 C ATOM 152 O HIS A 11 1.239 -6.916 3.926 1.00 0.00 O ATOM 153 CB HIS A 11 4.353 -6.105 2.839 1.00 0.00 C ATOM 154 CG HIS A 11 3.628 -5.524 1.650 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.019 -5.516 0.328 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.458 -4.833 1.721 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.089 -4.836 -0.367 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.065 -4.464 0.421 1.00 0.00 N ATOM 0 H HIS A 11 2.142 -8.285 2.497 1.00 0.00 H new ATOM 0 HA HIS A 11 4.241 -7.720 4.285 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.553 -5.306 3.553 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.319 -6.487 2.509 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.918 -4.605 2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.156 -4.617 -1.422 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.195 -4.013 0.139 1.00 0.00 H new ATOM 166 N GLN A 12 2.602 -5.751 5.268 1.00 0.00 N ATOM 167 CA GLN A 12 1.587 -4.907 5.925 1.00 0.00 C ATOM 168 C GLN A 12 1.766 -3.438 5.535 1.00 0.00 C ATOM 169 O GLN A 12 2.651 -3.105 4.751 1.00 0.00 O ATOM 170 CB GLN A 12 1.664 -5.175 7.438 1.00 0.00 C ATOM 171 CG GLN A 12 0.469 -4.654 8.259 1.00 0.00 C ATOM 172 CD GLN A 12 -0.017 -5.679 9.283 1.00 0.00 C ATOM 173 OE1 GLN A 12 -1.023 -6.356 9.088 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.679 -5.834 10.383 1.00 0.00 N ATOM 0 H GLN A 12 3.539 -5.588 5.636 1.00 0.00 H new ATOM 0 HA GLN A 12 0.580 -5.158 5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.752 -6.250 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.576 -4.720 7.825 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.756 -3.737 8.773 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.349 -4.399 7.585 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.514 -5.270 10.542 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.386 -6.518 11.080 1.00 0.00 H new ATOM 183 N MET A 13 0.917 -2.543 6.048 1.00 0.00 N ATOM 184 CA MET A 13 0.814 -1.147 5.603 1.00 0.00 C ATOM 185 C MET A 13 2.170 -0.440 5.611 1.00 0.00 C ATOM 186 O MET A 13 2.445 0.325 4.693 1.00 0.00 O ATOM 187 CB MET A 13 -0.189 -0.376 6.478 1.00 0.00 C ATOM 188 CG MET A 13 -1.563 -1.026 6.578 1.00 0.00 C ATOM 189 SD MET A 13 -2.391 -0.882 8.182 1.00 0.00 S ATOM 190 CE MET A 13 -3.332 0.648 7.953 1.00 0.00 C ATOM 0 H MET A 13 0.267 -2.772 6.800 1.00 0.00 H new ATOM 0 HA MET A 13 0.456 -1.162 4.573 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.225 -0.274 7.481 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.305 0.631 6.077 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.208 -0.586 5.817 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.461 -2.084 6.337 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.895 0.868 8.860 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.646 1.469 7.743 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.022 0.529 7.118 1.00 0.00 H new ATOM 200 N LYS A 14 3.020 -0.750 6.597 1.00 0.00 N ATOM 201 CA LYS A 14 4.387 -0.233 6.768 1.00 0.00 C ATOM 202 C LYS A 14 5.372 -0.604 5.652 1.00 0.00 C ATOM 203 O LYS A 14 6.417 0.035 5.554 1.00 0.00 O ATOM 204 CB LYS A 14 4.934 -0.739 8.118 1.00 0.00 C ATOM 205 CG LYS A 14 4.179 -0.177 9.335 1.00 0.00 C ATOM 206 CD LYS A 14 4.405 1.326 9.584 1.00 0.00 C ATOM 207 CE LYS A 14 3.234 2.047 10.265 1.00 0.00 C ATOM 208 NZ LYS A 14 2.051 2.187 9.383 1.00 0.00 N ATOM 0 H LYS A 14 2.761 -1.402 7.337 1.00 0.00 H new ATOM 0 HA LYS A 14 4.307 0.853 6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.880 -1.827 8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.987 -0.470 8.198 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.112 -0.354 9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.483 -0.730 10.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.296 1.448 10.199 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.607 1.812 8.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.949 1.498 11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.560 3.036 10.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.331 2.768 9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.334 2.645 8.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.657 1.246 9.179 1.00 0.00 H new ATOM 222 N ASP A 15 5.057 -1.605 4.832 1.00 0.00 N ATOM 223 CA ASP A 15 5.825 -2.016 3.645 1.00 0.00 C ATOM 224 C ASP A 15 5.008 -1.936 2.342 1.00 0.00 C ATOM 225 O ASP A 15 5.521 -2.196 1.252 1.00 0.00 O ATOM 226 CB ASP A 15 6.344 -3.436 3.880 1.00 0.00 C ATOM 227 CG ASP A 15 7.817 -3.458 4.280 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.162 -2.889 5.346 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.645 -4.003 3.510 1.00 0.00 O ATOM 0 H ASP A 15 4.227 -2.179 4.977 1.00 0.00 H new ATOM 0 HA ASP A 15 6.655 -1.321 3.513 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.751 -3.912 4.661 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.208 -4.025 2.973 1.00 0.00 H new ATOM 234 N CYS A 16 3.734 -1.567 2.466 1.00 0.00 N ATOM 235 CA CYS A 16 2.813 -1.312 1.378 1.00 0.00 C ATOM 236 C CYS A 16 2.875 0.179 1.003 1.00 0.00 C ATOM 237 O CYS A 16 3.486 0.565 0.015 1.00 0.00 O ATOM 238 CB CYS A 16 1.431 -1.795 1.841 1.00 0.00 C ATOM 239 SG CYS A 16 0.259 -1.900 0.486 1.00 0.00 S ATOM 0 H CYS A 16 3.301 -1.433 3.380 1.00 0.00 H new ATOM 0 HA CYS A 16 3.065 -1.852 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.529 -2.774 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.046 -1.114 2.600 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.692 -2.730 0.798 1.00 0.00 H new ATOM 244 N THR A 17 2.267 1.013 1.853 1.00 0.00 N ATOM 245 CA THR A 17 1.954 2.439 1.649 1.00 0.00 C ATOM 246 C THR A 17 1.215 2.746 0.345 1.00 0.00 C ATOM 247 O THR A 17 1.187 3.893 -0.069 1.00 0.00 O ATOM 248 CB THR A 17 3.105 3.429 1.967 1.00 0.00 C ATOM 249 OG1 THR A 17 3.915 3.807 0.886 1.00 0.00 O ATOM 250 CG2 THR A 17 4.093 2.871 2.970 1.00 0.00 C ATOM 0 H THR A 17 1.957 0.690 2.769 1.00 0.00 H new ATOM 0 HA THR A 17 1.226 2.637 2.435 1.00 0.00 H new ATOM 0 HB THR A 17 2.538 4.286 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.604 4.431 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.877 3.605 3.156 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.577 2.648 3.904 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.537 1.958 2.574 1.00 0.00 H new ATOM 258 N GLU A 18 0.575 1.767 -0.315 1.00 0.00 N ATOM 259 CA GLU A 18 0.174 1.911 -1.723 1.00 0.00 C ATOM 260 C GLU A 18 -1.254 2.474 -1.998 1.00 0.00 C ATOM 261 O GLU A 18 -1.679 2.503 -3.157 1.00 0.00 O ATOM 262 CB GLU A 18 0.434 0.600 -2.492 1.00 0.00 C ATOM 263 CG GLU A 18 1.925 0.272 -2.659 1.00 0.00 C ATOM 264 CD GLU A 18 2.319 0.022 -4.118 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.400 0.985 -4.921 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.585 -1.142 -4.501 1.00 0.00 O ATOM 0 H GLU A 18 0.325 0.871 0.103 1.00 0.00 H new ATOM 0 HA GLU A 18 0.816 2.705 -2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.054 -0.222 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.027 0.669 -3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.520 1.095 -2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.167 -0.610 -2.066 1.00 0.00 H new ATOM 273 N ARG A 19 -1.978 2.948 -0.967 1.00 0.00 N ATOM 274 CA ARG A 19 -3.384 3.451 -0.968 1.00 0.00 C ATOM 275 C ARG A 19 -4.452 2.380 -1.183 1.00 0.00 C ATOM 276 O ARG A 19 -4.862 2.152 -2.342 1.00 0.00 O ATOM 277 CB ARG A 19 -3.564 4.611 -1.971 1.00 0.00 C ATOM 278 CG ARG A 19 -4.756 5.526 -1.675 1.00 0.00 C ATOM 279 CD ARG A 19 -4.864 6.648 -2.726 1.00 0.00 C ATOM 280 NE ARG A 19 -5.324 7.918 -2.143 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.542 8.275 -1.787 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.603 7.564 -2.002 1.00 0.00 N ATOM 283 NH2 ARG A 19 -6.716 9.400 -1.173 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.951 1.850 -0.182 1.00 0.00 O ATOM 0 H ARG A 19 -1.572 2.997 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.546 3.819 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.654 5.212 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.681 4.195 -2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.675 4.941 -1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.647 5.962 -0.682 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.892 6.798 -3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.554 6.341 -3.512 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.599 8.620 -1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.526 6.664 -2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.515 7.904 -1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.916 9.999 -0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.653 9.688 -0.892 1.00 0.00 H new