USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 DAL HB1 : A 9 DAL CB : A 3 CYS SG :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 PRO C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB2 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 PRO C :(H bumps) USER MOD NoAdj-H: A 13 DAL H : A 13 DAL N : A 12 PRO C :(H bumps) USER MOD Set 1.1: A 1 ALA N :NH3+ 143:sc= 0.0744 (180deg=0) USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0.068 USER MOD Single : A 4 HIS : no HD1:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 5 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.16) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 10 MET CE :methyl 138:sc= -0.0122 (180deg=-0.0897) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.419 1.711 -0.749 1.00 0.00 N ATOM 2 CA ALA A 1 22.304 2.155 0.668 1.00 0.00 C ATOM 3 C ALA A 1 20.831 2.280 1.042 1.00 0.00 C ATOM 4 O ALA A 1 20.383 3.332 1.496 1.00 0.00 O ATOM 5 CB ALA A 1 23.000 3.507 0.835 1.00 0.00 C ATOM 0 H1 ALA A 1 23.229 2.185 -1.197 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.560 0.681 -0.780 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.548 1.957 -1.262 1.00 0.00 H new ATOM 0 HA ALA A 1 22.779 1.424 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.917 3.833 1.872 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.052 3.410 0.569 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.527 4.242 0.184 1.00 0.00 H new ATOM 13 N ALA A 2 20.085 1.197 0.848 1.00 0.00 N ATOM 14 CA ALA A 2 18.661 1.195 1.169 1.00 0.00 C ATOM 15 C ALA A 2 18.453 1.412 2.662 1.00 0.00 C ATOM 16 O ALA A 2 19.276 0.994 3.474 1.00 0.00 O ATOM 17 CB ALA A 2 18.034 -0.136 0.756 1.00 0.00 C ATOM 0 H ALA A 2 20.438 0.316 0.473 1.00 0.00 H new ATOM 0 HA ALA A 2 18.182 2.007 0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.972 -0.129 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.160 -0.280 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.523 -0.950 1.291 1.00 0.00 H new ATOM 23 N CYS A 3 17.352 2.073 3.012 1.00 0.00 N ATOM 24 CA CYS A 3 17.041 2.349 4.414 1.00 0.00 C ATOM 25 C CYS A 3 17.753 1.368 5.342 1.00 0.00 C ATOM 26 O CYS A 3 18.953 1.485 5.586 1.00 0.00 O ATOM 27 CB CYS A 3 15.536 2.241 4.645 1.00 0.00 C ATOM 28 SG CYS A 3 14.677 3.431 3.593 1.00 0.00 S ATOM 0 H CYS A 3 16.663 2.426 2.348 1.00 0.00 H new ATOM 0 HA CYS A 3 17.385 3.359 4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.195 1.230 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.304 2.432 5.693 1.00 0.00 H new ATOM 33 N HIS A 4 16.996 0.408 5.864 1.00 0.00 N ATOM 34 CA HIS A 4 17.556 -0.583 6.769 1.00 0.00 C ATOM 35 C HIS A 4 17.213 -1.994 6.299 1.00 0.00 C ATOM 36 O HIS A 4 18.020 -2.913 6.428 1.00 0.00 O ATOM 37 CB HIS A 4 17.010 -0.363 8.181 1.00 0.00 C ATOM 38 CG HIS A 4 17.811 -1.172 9.160 1.00 0.00 C ATOM 39 ND1 HIS A 4 17.368 -1.429 10.449 1.00 0.00 N ATOM 40 CD2 HIS A 4 19.032 -1.788 9.055 1.00 0.00 C ATOM 41 CE1 HIS A 4 18.308 -2.168 11.063 1.00 0.00 C ATOM 42 NE2 HIS A 4 19.345 -2.418 10.258 1.00 0.00 N ATOM 0 H HIS A 4 16.000 0.297 5.676 1.00 0.00 H new ATOM 0 HA HIS A 4 18.640 -0.472 6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 4 17.059 0.694 8.441 1.00 0.00 H new ATOM 0 HB3 HIS A 4 15.960 -0.654 8.226 1.00 0.00 H new ATOM 0 HD2 HIS A 4 19.656 -1.785 8.174 1.00 0.00 H new ATOM 0 HE1 HIS A 4 18.234 -2.517 12.082 1.00 0.00 H new ATOM 0 HE2 HIS A 4 20.185 -2.954 10.477 1.00 0.00 H new ATOM 50 N ASN A 5 16.010 -2.159 5.754 1.00 0.00 N ATOM 51 CA ASN A 5 15.575 -3.466 5.271 1.00 0.00 C ATOM 52 C ASN A 5 14.860 -3.334 3.928 1.00 0.00 C ATOM 53 O ASN A 5 15.140 -2.419 3.153 1.00 0.00 O ATOM 54 CB ASN A 5 14.636 -4.115 6.291 1.00 0.00 C ATOM 55 CG ASN A 5 15.346 -4.262 7.633 1.00 0.00 C ATOM 56 OD1 ASN A 5 14.989 -3.590 8.601 1.00 0.00 O ATOM 57 ND2 ASN A 5 16.333 -5.106 7.751 1.00 0.00 N ATOM 0 H ASN A 5 15.326 -1.412 5.637 1.00 0.00 H new ATOM 0 HA ASN A 5 16.456 -4.093 5.138 1.00 0.00 H new ATOM 0 HB2 ASN A 5 13.739 -3.508 6.409 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.314 -5.092 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.811 -5.210 8.646 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.627 -5.662 6.948 1.00 0.00 H new ATOM 64 N HIS A 6 13.939 -4.255 3.660 1.00 0.00 N ATOM 65 CA HIS A 6 13.189 -4.234 2.408 1.00 0.00 C ATOM 66 C HIS A 6 12.288 -3.006 2.343 1.00 0.00 C ATOM 67 O HIS A 6 12.116 -2.407 1.281 1.00 0.00 O ATOM 68 CB HIS A 6 12.340 -5.501 2.280 1.00 0.00 C ATOM 69 CG HIS A 6 13.233 -6.674 1.989 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.915 -7.352 2.987 1.00 0.00 N ATOM 71 CD2 HIS A 6 13.570 -7.302 0.815 1.00 0.00 C ATOM 72 CE1 HIS A 6 14.620 -8.338 2.403 1.00 0.00 C ATOM 73 NE2 HIS A 6 14.444 -8.352 1.079 1.00 0.00 N ATOM 0 H HIS A 6 13.695 -5.021 4.288 1.00 0.00 H new ATOM 0 HA HIS A 6 13.901 -4.193 1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.783 -5.673 3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.607 -5.382 1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.211 -7.023 -0.165 1.00 0.00 H new ATOM 0 HE1 HIS A 6 15.250 -9.032 2.939 1.00 0.00 H new ATOM 0 HE2 HIS A 6 14.861 -8.995 0.406 1.00 0.00 H new ATOM 81 N ALA A 7 11.713 -2.638 3.482 1.00 0.00 N ATOM 82 CA ALA A 7 10.829 -1.479 3.537 1.00 0.00 C ATOM 83 C ALA A 7 10.125 -1.399 4.890 1.00 0.00 C ATOM 84 O ALA A 7 10.216 -2.317 5.704 1.00 0.00 O ATOM 85 CB ALA A 7 9.788 -1.574 2.421 1.00 0.00 C ATOM 0 H ALA A 7 11.841 -3.120 4.372 1.00 0.00 H new ATOM 0 HA ALA A 7 11.429 -0.579 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.129 -0.707 2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.292 -1.599 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.201 -2.483 2.548 1.00 0.00 H new ATOM 91 N PRO A 8 9.419 -0.323 5.133 1.00 0.00 N ATOM 92 CA PRO A 8 9.295 0.801 4.167 1.00 0.00 C ATOM 93 C PRO A 8 10.545 1.661 4.139 1.00 0.00 C ATOM 94 O PRO A 8 11.108 1.973 5.186 1.00 0.00 O ATOM 95 CB PRO A 8 8.097 1.597 4.675 1.00 0.00 C ATOM 96 CG PRO A 8 7.983 1.286 6.130 1.00 0.00 C ATOM 97 CD PRO A 8 8.668 -0.066 6.366 1.00 0.00 C ATOM 0 HA PRO A 8 9.166 0.448 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.242 2.665 4.515 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.188 1.316 4.144 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.456 2.065 6.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.937 1.244 6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.329 -0.029 7.232 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.937 -0.852 6.556 1.00 0.00 H new HETATM 105 N DAL A 9 10.955 2.038 2.930 1.00 0.00 N HETATM 106 CA DAL A 9 12.142 2.871 2.728 1.00 0.00 C HETATM 107 CB DAL A 9 12.992 2.916 4.001 1.00 0.00 C HETATM 108 C DAL A 9 11.743 4.290 2.332 1.00 0.00 C HETATM 109 O DAL A 9 10.562 4.592 2.171 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.403 3.334 4.817 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.310 1.907 4.262 1.00 0.00 H new HETATM 0 HA DAL A 9 12.729 2.428 1.923 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.287 1.909 2.170 1.00 0.00 H new ATOM 114 N MET A 10 12.740 5.154 2.177 1.00 0.00 N ATOM 115 CA MET A 10 12.496 6.536 1.797 1.00 0.00 C ATOM 116 C MET A 10 12.240 6.638 0.296 1.00 0.00 C ATOM 117 O MET A 10 11.212 7.160 -0.133 1.00 0.00 O ATOM 118 CB MET A 10 13.700 7.400 2.178 1.00 0.00 C ATOM 119 CG MET A 10 13.662 8.708 1.386 1.00 0.00 C ATOM 120 SD MET A 10 14.586 8.509 -0.158 1.00 0.00 S ATOM 121 CE MET A 10 16.239 8.764 0.532 1.00 0.00 C ATOM 0 H MET A 10 13.724 4.920 2.309 1.00 0.00 H new ATOM 0 HA MET A 10 11.614 6.894 2.328 1.00 0.00 H new ATOM 0 HB2 MET A 10 13.686 7.610 3.248 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.626 6.864 1.970 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.630 8.985 1.171 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.092 9.516 1.978 1.00 0.00 H new ATOM 0 HE1 MET A 10 16.930 8.042 0.097 1.00 0.00 H new ATOM 0 HE2 MET A 10 16.577 9.774 0.302 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.207 8.629 1.613 1.00 0.00 H new ATOM 131 N PRO A 11 13.151 6.143 -0.502 1.00 0.00 N ATOM 132 CA PRO A 11 13.023 6.174 -1.990 1.00 0.00 C ATOM 133 C PRO A 11 11.899 5.263 -2.487 1.00 0.00 C ATOM 134 O PRO A 11 11.970 4.038 -2.364 1.00 0.00 O ATOM 135 CB PRO A 11 14.386 5.688 -2.483 1.00 0.00 C ATOM 136 CG PRO A 11 14.948 4.882 -1.357 1.00 0.00 C ATOM 137 CD PRO A 11 14.405 5.502 -0.074 1.00 0.00 C ATOM 0 HA PRO A 11 12.765 7.166 -2.360 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.286 5.086 -3.386 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.037 6.527 -2.730 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.650 3.837 -1.440 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.038 4.904 -1.369 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.228 4.747 0.692 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.102 6.226 0.347 1.00 0.00 H new ATOM 145 N PRO A 12 10.867 5.843 -3.034 1.00 0.00 N ATOM 146 CA PRO A 12 9.692 5.082 -3.552 1.00 0.00 C ATOM 147 C PRO A 12 9.998 4.325 -4.842 1.00 0.00 C ATOM 148 O PRO A 12 9.819 4.851 -5.940 1.00 0.00 O ATOM 149 CB PRO A 12 8.637 6.164 -3.794 1.00 0.00 C ATOM 150 CG PRO A 12 9.400 7.430 -4.000 1.00 0.00 C ATOM 151 CD PRO A 12 10.709 7.292 -3.220 1.00 0.00 C ATOM 0 HA PRO A 12 9.373 4.311 -2.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.026 5.928 -4.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.960 6.248 -2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.597 7.594 -5.059 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.828 8.288 -3.646 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.548 7.716 -3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.660 7.813 -2.264 1.00 0.00 H new HETATM 159 N DAL A 13 10.451 3.084 -4.700 1.00 0.00 N HETATM 160 CA DAL A 13 10.766 2.257 -5.863 1.00 0.00 C HETATM 161 CB DAL A 13 10.002 0.934 -5.783 1.00 0.00 C HETATM 162 C DAL A 13 12.261 1.975 -5.937 1.00 0.00 C HETATM 163 O DAL A 13 12.777 1.573 -6.980 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.289 0.402 -4.876 1.00 0.00 H new HETATM 0 HA DAL A 13 10.467 2.800 -6.760 1.00 0.00 H new ATOM 168 N TYR A 14 12.950 2.186 -4.826 1.00 0.00 N ATOM 169 CA TYR A 14 14.387 1.949 -4.772 1.00 0.00 C ATOM 170 C TYR A 14 14.692 0.484 -5.048 1.00 0.00 C ATOM 171 O TYR A 14 15.605 0.157 -5.809 1.00 0.00 O ATOM 172 CB TYR A 14 14.915 2.323 -3.392 1.00 0.00 C ATOM 173 CG TYR A 14 16.414 2.175 -3.364 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.227 3.280 -3.642 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.992 0.938 -3.061 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.618 3.149 -3.614 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.385 0.805 -3.035 1.00 0.00 C ATOM 178 CZ TYR A 14 19.199 1.911 -3.311 1.00 0.00 C ATOM 179 OH TYR A 14 20.573 1.781 -3.283 1.00 0.00 O ATOM 0 H TYR A 14 12.541 2.519 -3.953 1.00 0.00 H new ATOM 0 HA TYR A 14 14.872 2.562 -5.531 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.637 3.349 -3.152 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.463 1.684 -2.634 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.779 4.234 -3.878 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.364 0.086 -2.847 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.245 4.002 -3.826 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.832 -0.150 -2.802 1.00 0.00 H new ATOM 0 HH TYR A 14 20.810 0.858 -3.055 1.00 0.00 H new ATOM 189 N TRP A 15 13.922 -0.391 -4.417 1.00 0.00 N ATOM 190 CA TRP A 15 14.106 -1.826 -4.583 1.00 0.00 C ATOM 191 C TRP A 15 13.520 -2.274 -5.916 1.00 0.00 C ATOM 192 O TRP A 15 13.572 -3.453 -6.267 1.00 0.00 O ATOM 193 CB TRP A 15 13.411 -2.579 -3.440 1.00 0.00 C ATOM 194 CG TRP A 15 13.307 -1.689 -2.240 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.150 -1.697 -1.183 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.315 -0.658 -1.965 1.00 0.00 C ATOM 197 NE1 TRP A 15 13.739 -0.733 -0.276 1.00 0.00 N ATOM 198 CE2 TRP A 15 12.612 -0.068 -0.714 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.198 -0.181 -2.675 1.00 0.00 C ATOM 200 CZ2 TRP A 15 11.827 0.958 -0.187 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.407 0.851 -2.146 1.00 0.00 C ATOM 202 CH2 TRP A 15 10.721 1.420 -0.905 1.00 0.00 C ATOM 0 H TRP A 15 13.164 -0.133 -3.785 1.00 0.00 H new ATOM 0 HA TRP A 15 15.173 -2.048 -4.565 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.418 -2.900 -3.754 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.973 -3.479 -3.190 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.004 -2.348 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 15 14.212 -0.539 0.607 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.947 -0.612 -3.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.073 1.393 0.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.551 1.209 -2.699 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.109 2.214 -0.504 1.00 0.00 H new ATOM 213 N GLU A 16 12.954 -1.320 -6.650 1.00 0.00 N ATOM 214 CA GLU A 16 12.350 -1.615 -7.944 1.00 0.00 C ATOM 215 C GLU A 16 11.541 -2.904 -7.870 1.00 0.00 C ATOM 216 O GLU A 16 11.288 -3.550 -8.887 1.00 0.00 O ATOM 217 CB GLU A 16 13.433 -1.741 -9.020 1.00 0.00 C ATOM 218 CG GLU A 16 14.344 -2.928 -8.702 1.00 0.00 C ATOM 219 CD GLU A 16 15.421 -3.057 -9.773 1.00 0.00 C ATOM 220 OE1 GLU A 16 15.138 -2.725 -10.913 1.00 0.00 O ATOM 221 OE2 GLU A 16 16.514 -3.482 -9.439 1.00 0.00 O1- ATOM 0 H GLU A 16 12.901 -0.340 -6.372 1.00 0.00 H new ATOM 0 HA GLU A 16 11.683 -0.794 -8.208 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.972 -1.876 -9.999 1.00 0.00 H new ATOM 0 HB3 GLU A 16 14.019 -0.823 -9.068 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.806 -2.791 -7.724 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.757 -3.845 -8.652 1.00 0.00 H new ATOM 228 N GLY A 17 11.137 -3.271 -6.658 1.00 0.00 N ATOM 229 CA GLY A 17 10.354 -4.484 -6.459 1.00 0.00 C ATOM 230 C GLY A 17 8.981 -4.158 -5.881 1.00 0.00 C ATOM 231 O GLY A 17 7.959 -4.643 -6.368 1.00 0.00 O ATOM 0 H GLY A 17 11.337 -2.749 -5.805 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.238 -5.007 -7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.885 -5.158 -5.787 1.00 0.00 H new ATOM 235 N GLU A 18 8.965 -3.334 -4.838 1.00 0.00 N ATOM 236 CA GLU A 18 7.713 -2.948 -4.198 1.00 0.00 C ATOM 237 C GLU A 18 6.861 -2.106 -5.141 1.00 0.00 C ATOM 238 O GLU A 18 5.637 -2.238 -5.176 1.00 0.00 O ATOM 239 CB GLU A 18 8.002 -2.152 -2.925 1.00 0.00 C ATOM 240 CG GLU A 18 8.678 -3.058 -1.896 1.00 0.00 C ATOM 241 CD GLU A 18 7.724 -4.173 -1.480 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.766 -5.223 -2.099 1.00 0.00 O ATOM 243 OE2 GLU A 18 6.966 -3.960 -0.548 1.00 0.00 O1- ATOM 0 H GLU A 18 9.800 -2.923 -4.420 1.00 0.00 H new ATOM 0 HA GLU A 18 7.164 -3.855 -3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.645 -1.302 -3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.075 -1.750 -2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.589 -3.485 -2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.973 -2.475 -1.023 1.00 0.00 H new ATOM 250 N CYS A 19 7.517 -1.237 -5.903 1.00 0.00 N ATOM 251 CA CYS A 19 6.810 -0.373 -6.842 1.00 0.00 C ATOM 252 C CYS A 19 6.625 -1.075 -8.184 1.00 0.00 C ATOM 253 O CYS A 19 7.579 -1.668 -8.657 1.00 0.00 O ATOM 254 CB CYS A 19 7.596 0.923 -7.045 1.00 0.00 C ATOM 255 SG CYS A 19 9.324 0.530 -7.413 1.00 0.00 S ATOM 256 OXT CYS A 19 5.530 -1.007 -8.718 1.00 0.00 O ATOM 0 H CYS A 19 8.529 -1.112 -5.890 1.00 0.00 H new ATOM 0 HA CYS A 19 5.828 -0.144 -6.429 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.162 1.500 -7.861 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.535 1.542 -6.150 1.00 0.00 H new TER 261 CYS A 19