USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 GLY N :NH3+ -136:sc= 0.00916 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -22:sc= 0.0637 USER MOD Single : A 16 SER OG : rot 51:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.913 -7.432 6.538 1.00 0.00 N ATOM 2 CA GLY A 1 -10.834 -6.318 6.892 1.00 0.00 C ATOM 3 C GLY A 1 -10.735 -5.153 5.926 1.00 0.00 C ATOM 4 O GLY A 1 -10.527 -5.348 4.728 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.415 -8.339 6.625 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.582 -7.311 5.559 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.097 -7.426 7.182 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.859 -6.689 6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.608 -5.970 7.900 1.00 0.00 H new ATOM 10 N ARG A 2 -10.882 -3.940 6.447 1.00 0.00 N ATOM 11 CA ARG A 2 -10.808 -2.739 5.624 1.00 0.00 C ATOM 12 C ARG A 2 -9.439 -2.616 4.962 1.00 0.00 C ATOM 13 O ARG A 2 -8.436 -3.087 5.496 1.00 0.00 O ATOM 14 CB ARG A 2 -11.089 -1.497 6.472 1.00 0.00 C ATOM 15 CG ARG A 2 -11.855 -0.414 5.729 1.00 0.00 C ATOM 16 CD ARG A 2 -12.271 0.713 6.662 1.00 0.00 C ATOM 17 NE ARG A 2 -11.133 1.535 7.068 1.00 0.00 N ATOM 18 CZ ARG A 2 -11.147 2.353 8.118 1.00 0.00 C ATOM 19 NH1 ARG A 2 -12.235 2.460 8.871 1.00 0.00 N ATOM 20 NH2 ARG A 2 -10.070 3.066 8.417 1.00 0.00 N ATOM 0 H ARG A 2 -11.053 -3.762 7.437 1.00 0.00 H new ATOM 0 HA ARG A 2 -11.564 -2.817 4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.656 -1.791 7.355 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.143 -1.085 6.823 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.235 -0.014 4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.740 -0.847 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -13.012 1.340 6.166 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.749 0.293 7.547 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.278 1.479 6.514 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -13.066 1.914 8.646 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.239 3.089 9.674 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.231 2.988 7.842 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.081 3.693 9.222 1.00 0.00 H new ATOM 34 N MET A 3 -9.406 -1.977 3.796 1.00 0.00 N ATOM 35 CA MET A 3 -8.160 -1.790 3.060 1.00 0.00 C ATOM 36 C MET A 3 -7.788 -0.327 2.984 1.00 0.00 C ATOM 37 O MET A 3 -8.574 0.552 3.336 1.00 0.00 O ATOM 38 CB MET A 3 -8.267 -2.391 1.657 1.00 0.00 C ATOM 39 CG MET A 3 -7.194 -3.423 1.354 1.00 0.00 C ATOM 40 SD MET A 3 -7.177 -4.777 2.546 1.00 0.00 S ATOM 41 CE MET A 3 -5.491 -5.357 2.377 1.00 0.00 C ATOM 0 H MET A 3 -10.228 -1.580 3.341 1.00 0.00 H new ATOM 0 HA MET A 3 -7.370 -2.311 3.600 1.00 0.00 H new ATOM 0 HB2 MET A 3 -9.247 -2.854 1.543 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.206 -1.589 0.922 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.355 -3.826 0.354 1.00 0.00 H new ATOM 0 HG3 MET A 3 -6.219 -2.937 1.348 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.325 -6.196 3.053 1.00 0.00 H new ATOM 0 HE2 MET A 3 -5.318 -5.679 1.350 1.00 0.00 H new ATOM 0 HE3 MET A 3 -4.802 -4.550 2.625 1.00 0.00 H new ATOM 51 N LEU A 4 -6.563 -0.080 2.556 1.00 0.00 N ATOM 52 CA LEU A 4 -6.051 1.269 2.468 1.00 0.00 C ATOM 53 C LEU A 4 -5.030 1.392 1.335 1.00 0.00 C ATOM 54 O LEU A 4 -4.813 0.445 0.580 1.00 0.00 O ATOM 55 CB LEU A 4 -5.418 1.649 3.812 1.00 0.00 C ATOM 56 CG LEU A 4 -5.540 0.607 4.932 1.00 0.00 C ATOM 57 CD1 LEU A 4 -4.409 0.771 5.937 1.00 0.00 C ATOM 58 CD2 LEU A 4 -6.894 0.720 5.622 1.00 0.00 C ATOM 0 H LEU A 4 -5.904 -0.802 2.264 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.871 1.952 2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.360 1.854 3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.873 2.578 4.156 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.464 -0.386 4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.511 0.024 6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.452 0.638 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.453 1.768 6.375 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.963 -0.027 6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.001 1.716 6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.688 0.552 4.895 1.00 0.00 H new ATOM 70 N PRO A 5 -4.382 2.564 1.207 1.00 0.00 N ATOM 71 CA PRO A 5 -3.385 2.821 0.187 1.00 0.00 C ATOM 72 C PRO A 5 -1.973 2.616 0.720 1.00 0.00 C ATOM 73 O PRO A 5 -1.026 3.265 0.276 1.00 0.00 O ATOM 74 CB PRO A 5 -3.627 4.295 -0.132 1.00 0.00 C ATOM 75 CG PRO A 5 -4.183 4.890 1.131 1.00 0.00 C ATOM 76 CD PRO A 5 -4.551 3.744 2.050 1.00 0.00 C ATOM 0 HA PRO A 5 -3.467 2.156 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.702 4.791 -0.426 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.326 4.408 -0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.448 5.540 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.058 5.503 0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.903 3.708 2.926 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.574 3.834 2.414 1.00 0.00 H new ATOM 84 N GLN A 6 -1.843 1.704 1.681 1.00 0.00 N ATOM 85 CA GLN A 6 -0.551 1.402 2.287 1.00 0.00 C ATOM 86 C GLN A 6 0.397 0.752 1.281 1.00 0.00 C ATOM 87 O GLN A 6 1.539 0.433 1.612 1.00 0.00 O ATOM 88 CB GLN A 6 -0.737 0.483 3.496 1.00 0.00 C ATOM 89 CG GLN A 6 -0.901 1.232 4.810 1.00 0.00 C ATOM 90 CD GLN A 6 0.166 0.870 5.824 1.00 0.00 C ATOM 91 OE1 GLN A 6 1.019 1.692 6.165 1.00 0.00 O ATOM 92 NE2 GLN A 6 0.127 -0.364 6.313 1.00 0.00 N ATOM 0 H GLN A 6 -2.620 1.161 2.057 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.107 2.343 2.613 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.613 -0.145 3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.123 -0.183 3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.867 2.305 4.619 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.884 1.014 5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.597 -1.013 6.003 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.821 -0.663 6.998 1.00 0.00 H new ATOM 101 N LEU A 7 -0.075 0.562 0.050 1.00 0.00 N ATOM 102 CA LEU A 7 0.744 -0.041 -0.991 1.00 0.00 C ATOM 103 C LEU A 7 1.806 0.945 -1.447 1.00 0.00 C ATOM 104 O LEU A 7 2.928 0.561 -1.784 1.00 0.00 O ATOM 105 CB LEU A 7 -0.124 -0.463 -2.177 1.00 0.00 C ATOM 106 CG LEU A 7 0.644 -1.035 -3.370 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.179 -2.104 -4.072 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.021 0.073 -4.341 1.00 0.00 C ATOM 0 H LEU A 7 -1.017 0.817 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 7 1.230 -0.928 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.842 -1.209 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.697 0.401 -2.514 1.00 0.00 H new ATOM 0 HG LEU A 7 1.560 -1.495 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.384 -2.499 -4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.399 -2.911 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.113 -1.669 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.567 -0.352 -5.184 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.117 0.562 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.650 0.804 -3.833 1.00 0.00 H new ATOM 120 N VAL A 8 1.446 2.223 -1.443 1.00 0.00 N ATOM 121 CA VAL A 8 2.366 3.271 -1.843 1.00 0.00 C ATOM 122 C VAL A 8 3.455 3.441 -0.793 1.00 0.00 C ATOM 123 O VAL A 8 4.648 3.394 -1.099 1.00 0.00 O ATOM 124 CB VAL A 8 1.640 4.614 -2.047 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.589 5.653 -2.624 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.426 4.432 -2.946 1.00 0.00 C ATOM 0 H VAL A 8 0.522 2.555 -1.166 1.00 0.00 H new ATOM 0 HA VAL A 8 2.811 2.973 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 8 1.295 4.971 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.058 6.595 -2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.424 5.803 -1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.967 5.306 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.075 5.391 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.745 4.051 -3.916 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.263 3.723 -2.487 1.00 0.00 H new ATOM 136 N CYS A 9 3.032 3.623 0.453 1.00 0.00 N ATOM 137 CA CYS A 9 3.967 3.781 1.557 1.00 0.00 C ATOM 138 C CYS A 9 4.817 2.529 1.719 1.00 0.00 C ATOM 139 O CYS A 9 5.879 2.575 2.330 1.00 0.00 O ATOM 140 CB CYS A 9 3.215 4.082 2.855 1.00 0.00 C ATOM 141 SG CYS A 9 4.061 5.252 3.944 1.00 0.00 S ATOM 0 H CYS A 9 2.049 3.665 0.722 1.00 0.00 H new ATOM 0 HA CYS A 9 4.625 4.621 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.230 4.479 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.056 3.149 3.395 1.00 0.00 H new ATOM 0 HG CYS A 9 3.347 5.444 5.013 1.00 0.00 H new ATOM 147 N ARG A 10 4.357 1.415 1.153 1.00 0.00 N ATOM 148 CA ARG A 10 5.105 0.167 1.222 1.00 0.00 C ATOM 149 C ARG A 10 6.337 0.277 0.354 1.00 0.00 C ATOM 150 O ARG A 10 7.444 0.039 0.816 1.00 0.00 O ATOM 151 CB ARG A 10 4.236 -1.015 0.784 1.00 0.00 C ATOM 152 CG ARG A 10 4.154 -2.126 1.819 1.00 0.00 C ATOM 153 CD ARG A 10 2.717 -2.565 2.058 1.00 0.00 C ATOM 154 NE ARG A 10 2.372 -3.754 1.284 1.00 0.00 N ATOM 155 CZ ARG A 10 1.274 -4.480 1.486 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.411 -4.141 2.436 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.039 -5.547 0.736 1.00 0.00 N ATOM 0 H ARG A 10 3.475 1.353 0.645 1.00 0.00 H new ATOM 0 HA ARG A 10 5.407 -0.012 2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.230 -0.655 0.569 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.634 -1.424 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.745 -2.979 1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.591 -1.783 2.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.572 -2.768 3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.041 -1.752 1.794 1.00 0.00 H new ATOM 0 HE ARG A 10 3.010 -4.046 0.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.587 -3.321 3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.428 -4.701 2.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.699 -5.812 0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.198 -6.104 0.890 1.00 0.00 H new ATOM 171 N LEU A 11 6.154 0.682 -0.895 1.00 0.00 N ATOM 172 CA LEU A 11 7.291 0.859 -1.778 1.00 0.00 C ATOM 173 C LEU A 11 8.308 1.767 -1.090 1.00 0.00 C ATOM 174 O LEU A 11 9.514 1.616 -1.259 1.00 0.00 O ATOM 175 CB LEU A 11 6.850 1.451 -3.124 1.00 0.00 C ATOM 176 CG LEU A 11 6.699 2.976 -3.161 1.00 0.00 C ATOM 177 CD1 LEU A 11 7.923 3.619 -3.794 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.438 3.370 -3.916 1.00 0.00 C ATOM 0 H LEU A 11 5.246 0.890 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 11 7.748 -0.109 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.574 1.157 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.896 1.003 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 11 6.613 3.337 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.797 4.702 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.809 3.366 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.041 3.251 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.348 4.456 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.494 2.996 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.568 2.941 -3.420 1.00 0.00 H new ATOM 190 N VAL A 12 7.792 2.703 -0.291 1.00 0.00 N ATOM 191 CA VAL A 12 8.630 3.640 0.445 1.00 0.00 C ATOM 192 C VAL A 12 9.232 3.005 1.699 1.00 0.00 C ATOM 193 O VAL A 12 10.420 3.167 1.977 1.00 0.00 O ATOM 194 CB VAL A 12 7.836 4.894 0.855 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.763 5.948 1.442 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.069 5.452 -0.335 1.00 0.00 C ATOM 0 H VAL A 12 6.791 2.829 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 12 9.439 3.923 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 12 7.116 4.610 1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.182 6.826 1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.262 5.544 2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.509 6.231 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.514 6.338 -0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.769 5.720 -1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.374 4.699 -0.705 1.00 0.00 H new ATOM 206 N LEU A 13 8.405 2.289 2.452 1.00 0.00 N ATOM 207 CA LEU A 13 8.850 1.635 3.679 1.00 0.00 C ATOM 208 C LEU A 13 9.712 0.422 3.358 1.00 0.00 C ATOM 209 O LEU A 13 10.846 0.311 3.825 1.00 0.00 O ATOM 210 CB LEU A 13 7.645 1.211 4.524 1.00 0.00 C ATOM 211 CG LEU A 13 7.800 1.427 6.030 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.089 0.789 6.531 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.775 2.911 6.361 1.00 0.00 C ATOM 0 H LEU A 13 7.419 2.146 2.234 1.00 0.00 H new ATOM 0 HA LEU A 13 9.448 2.347 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.769 1.762 4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.448 0.154 4.343 1.00 0.00 H new ATOM 0 HG LEU A 13 6.961 0.948 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.183 0.953 7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.068 -0.282 6.328 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.940 1.239 6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.887 3.046 7.437 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.594 3.413 5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.826 3.340 6.038 1.00 0.00 H new ATOM 225 N ARG A 14 9.172 -0.479 2.546 1.00 0.00 N ATOM 226 CA ARG A 14 9.897 -1.678 2.149 1.00 0.00 C ATOM 227 C ARG A 14 11.219 -1.293 1.502 1.00 0.00 C ATOM 228 O ARG A 14 12.230 -1.975 1.673 1.00 0.00 O ATOM 229 CB ARG A 14 9.060 -2.527 1.184 1.00 0.00 C ATOM 230 CG ARG A 14 8.964 -1.955 -0.223 1.00 0.00 C ATOM 231 CD ARG A 14 10.011 -2.558 -1.146 1.00 0.00 C ATOM 232 NE ARG A 14 10.560 -1.562 -2.064 1.00 0.00 N ATOM 233 CZ ARG A 14 11.554 -1.807 -2.917 1.00 0.00 C ATOM 234 NH1 ARG A 14 12.101 -3.015 -2.981 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.997 -0.842 -3.710 1.00 0.00 N ATOM 0 H ARG A 14 8.235 -0.401 2.150 1.00 0.00 H new ATOM 0 HA ARG A 14 10.096 -2.274 3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.491 -3.527 1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.054 -2.635 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.970 -2.146 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.091 -0.873 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.817 -2.988 -0.551 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.567 -3.373 -1.717 1.00 0.00 H new ATOM 0 HE ARG A 14 10.159 -0.624 -2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.761 -3.762 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.862 -3.196 -3.636 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.577 0.087 -3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.758 -1.028 -4.363 1.00 0.00 H new ATOM 249 N CYS A 15 11.208 -0.182 0.771 1.00 0.00 N ATOM 250 CA CYS A 15 12.425 0.296 0.116 1.00 0.00 C ATOM 251 C CYS A 15 13.333 1.000 1.120 1.00 0.00 C ATOM 252 O CYS A 15 14.555 1.001 0.973 1.00 0.00 O ATOM 253 CB CYS A 15 12.095 1.249 -1.033 1.00 0.00 C ATOM 254 SG CYS A 15 13.544 1.874 -1.916 1.00 0.00 S ATOM 0 H CYS A 15 10.383 0.398 0.617 1.00 0.00 H new ATOM 0 HA CYS A 15 12.944 -0.572 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.445 0.735 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.531 2.094 -0.639 1.00 0.00 H new ATOM 0 HG CYS A 15 14.591 1.781 -1.152 1.00 0.00 H new ATOM 260 N SER A 16 12.724 1.598 2.139 1.00 0.00 N ATOM 261 CA SER A 16 13.475 2.308 3.168 1.00 0.00 C ATOM 262 C SER A 16 14.428 1.367 3.895 1.00 0.00 C ATOM 263 O SER A 16 14.264 0.136 3.757 1.00 0.00 O ATOM 264 CB SER A 16 12.518 2.959 4.168 1.00 0.00 C ATOM 265 OG SER A 16 11.976 4.161 3.649 1.00 0.00 O ATOM 266 OXT SER A 16 15.332 1.868 4.597 1.00 0.00 O ATOM 0 H SER A 16 11.713 1.605 2.274 1.00 0.00 H new ATOM 0 HA SER A 16 14.065 3.085 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.711 2.266 4.407 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.046 3.167 5.099 1.00 0.00 H new ATOM 0 HG SER A 16 11.610 3.996 2.755 1.00 0.00 H new TER 272 SER A 16