USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 hydrogens (23 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 1 DAL HB2 : A 1 DAL CB : A 6 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DBB HB2 : A 7 DBB CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DBB H1 : A 7 DBB N : A 6 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DBB H : A 7 DBB N : A 6 CYS C :(H bumps) USER MOD NoAdj-H: A 9 DBB HB2 : A 9 DBB CB : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 9 DBB H1 : A 9 DBB N : A 8 LEU C :(H bumps) USER MOD NoAdj-H: A 9 DBB H : A 9 DBB N : A 8 LEU C :(H bumps) USER MOD NoAdj-H: A 14 DBB HB2 : A 14 DBB CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 14 DBB H1 : A 14 DBB N : A 13 GLY C :(H bumps) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -5.420 -1.940 3.302 1.00 0.00 N HETATM 2 CA DAL A 1 -5.130 -1.392 1.958 1.00 0.00 C HETATM 3 CB DAL A 1 -3.617 -1.103 1.864 1.00 0.00 C HETATM 4 C DAL A 1 -6.044 -0.180 1.589 1.00 0.00 C HETATM 5 O DAL A 1 -6.923 0.239 2.350 1.00 0.00 O HETATM 0 HB3 DAL A 1 -3.337 -0.379 2.629 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -3.384 -0.698 0.879 1.00 0.00 H new HETATM 0 HA DAL A 1 -5.379 -2.131 1.196 1.00 0.00 H new HETATM 0 H2 DAL A 1 -6.375 -2.194 3.554 1.00 0.00 H new HETATM 0 H DAL A 1 -4.665 -2.064 3.976 1.00 0.00 H new ATOM 11 N SER A 2 -5.889 0.309 0.341 1.00 0.00 N ATOM 12 CA SER A 2 -6.960 1.038 -0.395 1.00 0.00 C ATOM 13 C SER A 2 -7.765 -0.002 -1.243 1.00 0.00 C ATOM 14 O SER A 2 -7.620 -0.108 -2.466 1.00 0.00 O ATOM 15 CB SER A 2 -6.298 2.158 -1.230 1.00 0.00 C ATOM 16 OG SER A 2 -7.283 2.949 -1.883 1.00 0.00 O ATOM 0 H SER A 2 -5.023 0.214 -0.189 1.00 0.00 H new ATOM 0 HA SER A 2 -7.675 1.523 0.270 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.689 2.789 -0.583 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.628 1.719 -1.970 1.00 0.00 H new ATOM 0 HG SER A 2 -6.844 3.653 -2.405 1.00 0.00 H new ATOM 22 N GLY A 3 -8.565 -0.812 -0.526 1.00 0.00 N ATOM 23 CA GLY A 3 -9.094 -2.097 -1.042 1.00 0.00 C ATOM 24 C GLY A 3 -8.106 -3.225 -0.648 1.00 0.00 C ATOM 25 O GLY A 3 -7.892 -3.418 0.554 1.00 0.00 O ATOM 0 H GLY A 3 -8.865 -0.599 0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.082 -2.295 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.207 -2.053 -2.125 1.00 0.00 H new ATOM 29 N TRP A 4 -7.447 -3.909 -1.613 1.00 0.00 N ATOM 30 CA TRP A 4 -6.118 -4.533 -1.369 1.00 0.00 C ATOM 31 C TRP A 4 -5.293 -4.410 -2.683 1.00 0.00 C ATOM 32 O TRP A 4 -5.095 -5.357 -3.453 1.00 0.00 O ATOM 33 CB TRP A 4 -6.140 -5.990 -0.860 1.00 0.00 C ATOM 34 CG TRP A 4 -6.636 -6.213 0.573 1.00 0.00 C ATOM 35 CD1 TRP A 4 -5.882 -5.985 1.744 1.00 0.00 C ATOM 36 CD2 TRP A 4 -7.890 -6.603 1.007 1.00 0.00 C ATOM 37 NE1 TRP A 4 -6.637 -6.222 2.906 1.00 0.00 N ATOM 38 CE2 TRP A 4 -7.884 -6.601 2.426 1.00 0.00 C ATOM 39 CE3 TRP A 4 -9.074 -6.921 0.294 1.00 0.00 C ATOM 40 CZ2 TRP A 4 -9.065 -6.923 3.141 1.00 0.00 C ATOM 41 CZ3 TRP A 4 -10.223 -7.237 1.020 1.00 0.00 C ATOM 42 CH2 TRP A 4 -10.219 -7.239 2.420 1.00 0.00 C ATOM 0 H TRP A 4 -7.806 -4.044 -2.558 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.659 -3.990 -0.543 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -6.768 -6.575 -1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.130 -6.392 -0.936 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -4.850 -5.667 1.747 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.338 -6.136 3.877 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -9.086 -6.919 -0.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -9.072 -6.924 4.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.132 -7.485 0.492 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -11.125 -7.489 2.952 1.00 0.00 H new ATOM 53 N VAL A 5 -4.740 -3.205 -2.846 1.00 0.00 N ATOM 54 CA VAL A 5 -3.513 -2.948 -3.661 1.00 0.00 C ATOM 55 C VAL A 5 -2.309 -3.404 -2.780 1.00 0.00 C ATOM 56 O VAL A 5 -1.821 -4.521 -2.966 1.00 0.00 O ATOM 57 CB VAL A 5 -3.473 -1.513 -4.310 1.00 0.00 C ATOM 58 CG1 VAL A 5 -2.203 -1.293 -5.162 1.00 0.00 C ATOM 59 CG2 VAL A 5 -4.704 -1.215 -5.201 1.00 0.00 C ATOM 0 H VAL A 5 -5.123 -2.362 -2.419 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.482 -3.535 -4.579 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.475 -0.829 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.220 -0.290 -5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.319 -1.405 -4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.172 -2.029 -5.966 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.617 -0.212 -5.618 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.751 -1.942 -6.011 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.612 -1.281 -4.601 1.00 0.00 H new ATOM 69 N CYS A 6 -1.941 -2.595 -1.776 1.00 0.00 N ATOM 70 CA CYS A 6 -1.496 -3.058 -0.436 1.00 0.00 C ATOM 71 C CYS A 6 -0.354 -4.116 -0.352 1.00 0.00 C ATOM 72 O CYS A 6 -0.467 -5.286 -0.728 1.00 0.00 O ATOM 73 CB CYS A 6 -2.671 -3.429 0.495 1.00 0.00 C ATOM 74 SG CYS A 6 -2.612 -2.593 2.104 1.00 0.00 S ATOM 0 H CYS A 6 -1.941 -1.579 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.008 -2.154 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.609 -3.180 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.671 -4.507 0.655 1.00 0.00 H new HETATM 79 N DBB A 7 0.690 -3.648 0.305 1.00 0.00 N HETATM 80 CA DBB A 7 1.607 -4.487 1.119 1.00 0.00 C HETATM 81 C DBB A 7 2.934 -4.940 0.427 1.00 0.00 C HETATM 82 O DBB A 7 3.952 -5.100 1.109 1.00 0.00 O HETATM 83 CB DBB A 7 1.843 -3.589 2.378 1.00 0.00 C HETATM 84 CG DBB A 7 0.590 -3.496 3.289 1.00 0.00 C HETATM 0 HG3 DBB A 7 -0.239 -3.069 2.725 1.00 0.00 H new HETATM 0 HG2 DBB A 7 0.318 -4.493 3.636 1.00 0.00 H new HETATM 0 HG1 DBB A 7 0.810 -2.861 4.147 1.00 0.00 H new HETATM 0 HB3 DBB A 7 2.677 -3.989 2.954 1.00 0.00 H new HETATM 0 HA DBB A 7 1.168 -5.462 1.332 1.00 0.00 H new ATOM 91 N LEU A 8 2.926 -5.197 -0.900 1.00 0.00 N ATOM 92 CA LEU A 8 4.145 -5.589 -1.671 1.00 0.00 C ATOM 93 C LEU A 8 4.793 -4.383 -2.415 1.00 0.00 C ATOM 94 O LEU A 8 5.034 -4.405 -3.626 1.00 0.00 O ATOM 95 CB LEU A 8 3.839 -6.844 -2.548 1.00 0.00 C ATOM 96 CG LEU A 8 2.890 -6.751 -3.788 1.00 0.00 C ATOM 97 CD1 LEU A 8 2.965 -8.056 -4.608 1.00 0.00 C ATOM 98 CD2 LEU A 8 1.414 -6.443 -3.456 1.00 0.00 C ATOM 0 H LEU A 8 2.083 -5.141 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 8 4.931 -5.896 -0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.796 -7.223 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.424 -7.603 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 8 3.253 -5.899 -4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.301 -7.983 -5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.988 -8.212 -4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.659 -8.896 -3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.835 -6.398 -4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.014 -7.228 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.349 -5.485 -2.940 1.00 0.00 H new HETATM 110 N DBB A 9 5.107 -3.332 -1.638 1.00 0.00 N HETATM 111 CA DBB A 9 5.805 -2.116 -2.128 1.00 0.00 C HETATM 112 C DBB A 9 4.934 -1.079 -2.912 1.00 0.00 C HETATM 113 O DBB A 9 5.527 -0.153 -3.471 1.00 0.00 O HETATM 114 CB DBB A 9 6.562 -1.485 -0.916 1.00 0.00 C HETATM 115 CG DBB A 9 7.758 -2.340 -0.453 1.00 0.00 C HETATM 0 HG3 DBB A 9 7.405 -3.326 -0.150 1.00 0.00 H new HETATM 0 HG2 DBB A 9 8.469 -2.445 -1.273 1.00 0.00 H new HETATM 0 HG1 DBB A 9 8.247 -1.854 0.391 1.00 0.00 H new HETATM 0 HB3 DBB A 9 6.916 -0.491 -1.191 1.00 0.00 H new HETATM 0 HA DBB A 9 6.501 -2.434 -2.904 1.00 0.00 H new ATOM 122 N ILE A 10 3.589 -1.220 -2.999 1.00 0.00 N ATOM 123 CA ILE A 10 2.709 -0.309 -3.780 1.00 0.00 C ATOM 124 C ILE A 10 1.439 -0.135 -2.895 1.00 0.00 C ATOM 125 O ILE A 10 0.628 -1.058 -2.756 1.00 0.00 O ATOM 126 CB ILE A 10 2.343 -0.849 -5.213 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.534 -1.272 -6.128 1.00 0.00 C ATOM 128 CG2 ILE A 10 1.400 0.110 -5.988 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.459 -0.162 -6.658 1.00 0.00 C ATOM 0 H ILE A 10 3.080 -1.969 -2.530 1.00 0.00 H new ATOM 0 HA ILE A 10 3.219 0.633 -3.984 1.00 0.00 H new ATOM 0 HB ILE A 10 1.821 -1.776 -4.977 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.147 -1.983 -5.573 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.125 -1.805 -6.986 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.180 -0.311 -6.969 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.472 0.237 -5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.885 1.078 -6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.239 -0.604 -7.278 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.878 0.543 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.916 0.362 -5.819 1.00 0.00 H new ATOM 141 N GLU A 11 1.261 1.081 -2.350 1.00 0.00 N ATOM 142 CA GLU A 11 0.022 1.528 -1.641 1.00 0.00 C ATOM 143 C GLU A 11 -0.341 0.647 -0.392 1.00 0.00 C ATOM 144 O GLU A 11 -1.476 0.200 -0.251 1.00 0.00 O ATOM 145 CB GLU A 11 -1.104 1.827 -2.698 1.00 0.00 C ATOM 146 CG GLU A 11 -2.543 2.129 -2.231 1.00 0.00 C ATOM 147 CD GLU A 11 -2.672 3.282 -1.230 1.00 0.00 C ATOM 148 OE1 GLU A 11 -2.715 3.117 -0.010 1.00 0.00 O ATOM 149 OE2 GLU A 11 -2.733 4.504 -1.849 1.00 0.00 O ATOM 0 H GLU A 11 1.980 1.803 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 11 0.191 2.482 -1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.772 2.678 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.155 0.969 -3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.152 2.358 -3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.959 1.228 -1.780 1.00 0.00 H new ATOM 157 N CYS A 12 0.607 0.476 0.550 1.00 0.00 N ATOM 158 CA CYS A 12 0.349 -0.124 1.896 1.00 0.00 C ATOM 159 C CYS A 12 -0.375 0.829 2.897 1.00 0.00 C ATOM 160 O CYS A 12 -1.068 0.329 3.789 1.00 0.00 O ATOM 161 CB CYS A 12 1.682 -0.572 2.562 1.00 0.00 C ATOM 162 SG CYS A 12 2.491 -1.982 1.760 1.00 0.00 S ATOM 0 H CYS A 12 1.580 0.747 0.409 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.311 -0.969 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.372 0.272 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.485 -0.827 3.603 1.00 0.00 H new ATOM 167 N GLY A 13 -0.205 2.161 2.778 1.00 0.00 N ATOM 168 CA GLY A 13 -0.784 3.125 3.743 1.00 0.00 C ATOM 169 C GLY A 13 -0.858 4.612 3.329 1.00 0.00 C ATOM 170 O GLY A 13 -1.768 5.299 3.803 1.00 0.00 O ATOM 0 H GLY A 13 0.328 2.596 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.795 2.794 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.205 3.064 4.664 1.00 0.00 H new HETATM 174 N DBB A 14 0.095 5.134 2.529 1.00 0.00 N HETATM 175 CA DBB A 14 0.319 6.609 2.377 1.00 0.00 C HETATM 176 C DBB A 14 1.832 7.022 2.529 1.00 0.00 C HETATM 177 O DBB A 14 2.220 8.095 2.055 1.00 0.00 O HETATM 178 CB DBB A 14 -0.393 7.240 1.122 1.00 0.00 C HETATM 179 CG DBB A 14 -1.776 6.690 0.734 1.00 0.00 C HETATM 0 HG3 DBB A 14 -1.695 5.626 0.512 1.00 0.00 H new HETATM 0 HG2 DBB A 14 -2.471 6.837 1.561 1.00 0.00 H new HETATM 0 HG1 DBB A 14 -2.143 7.217 -0.146 1.00 0.00 H new HETATM 0 HB3 DBB A 14 -0.495 8.311 1.297 1.00 0.00 H new HETATM 0 HA DBB A 14 -0.190 7.064 3.227 1.00 0.00 H new HETATM 0 H DBB A 14 0.884 4.514 2.711 1.00 0.00 H new ATOM 186 N VAL A 15 2.668 6.230 3.249 1.00 0.00 N ATOM 187 CA VAL A 15 4.073 6.596 3.623 1.00 0.00 C ATOM 188 C VAL A 15 5.061 5.396 3.421 1.00 0.00 C ATOM 189 O VAL A 15 6.132 5.588 2.838 1.00 0.00 O ATOM 190 CB VAL A 15 4.163 7.220 5.069 1.00 0.00 C ATOM 191 CG1 VAL A 15 5.600 7.628 5.485 1.00 0.00 C ATOM 192 CG2 VAL A 15 3.262 8.461 5.289 1.00 0.00 C ATOM 0 H VAL A 15 2.390 5.311 3.592 1.00 0.00 H new ATOM 0 HA VAL A 15 4.392 7.380 2.936 1.00 0.00 H new ATOM 0 HB VAL A 15 3.809 6.398 5.691 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.582 8.049 6.490 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.246 6.750 5.471 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.983 8.372 4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.386 8.825 6.309 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.545 9.245 4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.220 8.187 5.126 1.00 0.00 H new ATOM 202 N ILE A 16 4.744 4.203 3.962 1.00 0.00 N ATOM 203 CA ILE A 16 5.712 3.076 4.165 1.00 0.00 C ATOM 204 C ILE A 16 6.184 2.445 2.812 1.00 0.00 C ATOM 205 O ILE A 16 7.376 2.509 2.499 1.00 0.00 O ATOM 206 CB ILE A 16 5.120 2.084 5.244 1.00 0.00 C ATOM 207 CG1 ILE A 16 5.009 2.689 6.680 1.00 0.00 C ATOM 208 CG2 ILE A 16 5.794 0.688 5.310 1.00 0.00 C ATOM 209 CD1 ILE A 16 6.316 3.093 7.386 1.00 0.00 C ATOM 0 H ILE A 16 3.800 3.980 4.278 1.00 0.00 H new ATOM 0 HA ILE A 16 6.652 3.441 4.579 1.00 0.00 H new ATOM 0 HB ILE A 16 4.111 1.927 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.371 3.571 6.625 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.496 1.963 7.312 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.312 0.088 6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.693 0.189 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.851 0.805 5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.087 3.497 8.372 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.958 2.218 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.830 3.851 6.794 1.00 0.00 H new ATOM 221 N CYS A 17 5.257 1.883 2.016 1.00 0.00 N ATOM 222 CA CYS A 17 5.522 1.498 0.600 1.00 0.00 C ATOM 223 C CYS A 17 5.380 2.732 -0.348 1.00 0.00 C ATOM 224 O CYS A 17 5.363 3.887 0.095 1.00 0.00 O ATOM 225 CB CYS A 17 4.612 0.271 0.298 1.00 0.00 C ATOM 226 SG CYS A 17 5.499 -1.285 0.552 1.00 0.00 S ATOM 0 H CYS A 17 4.306 1.680 2.324 1.00 0.00 H new ATOM 0 HA CYS A 17 6.550 1.185 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.733 0.300 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.255 0.325 -0.731 1.00 0.00 H new ATOM 231 N ALA A 18 5.305 2.486 -1.667 1.00 0.00 N ATOM 232 CA ALA A 18 4.864 3.514 -2.659 1.00 0.00 C ATOM 233 C ALA A 18 3.320 3.632 -2.764 1.00 0.00 C ATOM 234 O ALA A 18 2.699 3.512 -3.824 1.00 0.00 O ATOM 235 CB ALA A 18 5.563 3.242 -4.004 1.00 0.00 C ATOM 0 H ALA A 18 5.542 1.586 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 18 5.172 4.500 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.248 3.987 -4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.643 3.299 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.293 2.248 -4.360 1.00 0.00 H new ATOM 241 N CYS A 19 2.714 4.057 -1.644 1.00 0.00 N ATOM 242 CA CYS A 19 2.320 5.466 -1.525 1.00 0.00 C ATOM 243 C CYS A 19 3.339 6.120 -0.574 1.00 0.00 C ATOM 244 O CYS A 19 4.062 7.061 -0.901 1.00 0.00 O ATOM 245 CB CYS A 19 0.891 5.598 -0.911 1.00 0.00 C ATOM 246 SG CYS A 19 0.624 7.311 -0.387 1.00 0.00 S ATOM 247 OXT CYS A 19 3.377 5.538 0.730 1.00 0.00 O ATOM 0 H CYS A 19 2.494 3.471 -0.839 1.00 0.00 H new ATOM 0 HA CYS A 19 2.304 5.941 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.139 5.308 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.784 4.924 -0.061 1.00 0.00 H new TER 253 CYS A 19