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+ -133:sc= 0.0589 (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=-0.049) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 94:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.625 -7.548 7.566 1.00 0.00 N ATOM 2 CA GLY A 1 -10.776 -6.427 8.055 1.00 0.00 C ATOM 3 C GLY A 1 -10.906 -5.183 7.198 1.00 0.00 C ATOM 4 O GLY A 1 -11.775 -5.106 6.331 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.142 -7.966 8.366 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.303 -7.189 6.864 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.023 -8.273 7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.052 -6.187 9.082 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.734 -6.745 8.072 1.00 0.00 H new ATOM 10 N ARG A 2 -10.039 -4.206 7.444 1.00 0.00 N ATOM 11 CA ARG A 2 -10.059 -2.957 6.691 1.00 0.00 C ATOM 12 C ARG A 2 -8.825 -2.837 5.803 1.00 0.00 C ATOM 13 O ARG A 2 -7.716 -3.178 6.217 1.00 0.00 O ATOM 14 CB ARG A 2 -10.135 -1.764 7.645 1.00 0.00 C ATOM 15 CG ARG A 2 -10.733 -0.517 7.015 1.00 0.00 C ATOM 16 CD ARG A 2 -12.251 -0.546 7.060 1.00 0.00 C ATOM 17 NE ARG A 2 -12.774 0.046 8.289 1.00 0.00 N ATOM 18 CZ ARG A 2 -12.849 1.357 8.507 1.00 0.00 C ATOM 19 NH1 ARG A 2 -12.437 2.215 7.582 1.00 0.00 N ATOM 20 NH2 ARG A 2 -13.338 1.812 9.652 1.00 0.00 N ATOM 0 H ARG A 2 -9.313 -4.255 8.159 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.943 -2.960 6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.730 -2.042 8.515 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.132 -1.534 8.005 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.369 0.367 7.538 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.400 -0.435 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.649 -0.007 6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.596 -1.577 6.979 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.101 -0.582 9.023 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.061 1.871 6.699 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.497 3.219 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.657 1.157 10.366 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.395 2.817 9.819 1.00 0.00 H new ATOM 34 N MET A 3 -9.023 -2.348 4.584 1.00 0.00 N ATOM 35 CA MET A 3 -7.925 -2.181 3.639 1.00 0.00 C ATOM 36 C MET A 3 -7.654 -0.718 3.377 1.00 0.00 C ATOM 37 O MET A 3 -8.456 0.152 3.717 1.00 0.00 O ATOM 38 CB MET A 3 -8.222 -2.914 2.329 1.00 0.00 C ATOM 39 CG MET A 3 -7.043 -3.712 1.798 1.00 0.00 C ATOM 40 SD MET A 3 -7.025 -5.410 2.404 1.00 0.00 S ATOM 41 CE MET A 3 -5.298 -5.595 2.842 1.00 0.00 C ATOM 0 H MET A 3 -9.934 -2.060 4.227 1.00 0.00 H new ATOM 0 HA MET A 3 -7.031 -2.618 4.083 1.00 0.00 H new ATOM 0 HB2 MET A 3 -9.066 -3.587 2.482 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.526 -2.187 1.576 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.075 -3.719 0.709 1.00 0.00 H new ATOM 0 HG3 MET A 3 -6.115 -3.218 2.086 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.128 -6.598 3.234 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.680 -5.441 1.957 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.034 -4.859 3.601 1.00 0.00 H new ATOM 51 N LEU A 4 -6.494 -0.453 2.802 1.00 0.00 N ATOM 52 CA LEU A 4 -6.081 0.902 2.528 1.00 0.00 C ATOM 53 C LEU A 4 -5.094 0.943 1.359 1.00 0.00 C ATOM 54 O LEU A 4 -4.824 -0.081 0.730 1.00 0.00 O ATOM 55 CB LEU A 4 -5.448 1.496 3.791 1.00 0.00 C ATOM 56 CG LEU A 4 -5.441 0.590 5.029 1.00 0.00 C ATOM 57 CD1 LEU A 4 -4.246 0.912 5.914 1.00 0.00 C ATOM 58 CD2 LEU A 4 -6.741 0.738 5.810 1.00 0.00 C ATOM 0 H LEU A 4 -5.822 -1.166 2.517 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.952 1.494 2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.419 1.773 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.977 2.415 4.041 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.358 -0.445 4.698 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.255 0.261 6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.325 0.754 5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.301 1.952 6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.716 0.087 6.684 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.857 1.773 6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.581 0.459 5.174 1.00 0.00 H new ATOM 70 N PRO A 5 -4.532 2.127 1.059 1.00 0.00 N ATOM 71 CA PRO A 5 -3.574 2.312 -0.010 1.00 0.00 C ATOM 72 C PRO A 5 -2.145 2.274 0.515 1.00 0.00 C ATOM 73 O PRO A 5 -1.267 2.976 0.014 1.00 0.00 O ATOM 74 CB PRO A 5 -3.925 3.709 -0.518 1.00 0.00 C ATOM 75 CG PRO A 5 -4.491 4.431 0.672 1.00 0.00 C ATOM 76 CD PRO A 5 -4.763 3.396 1.744 1.00 0.00 C ATOM 0 HA PRO A 5 -3.621 1.536 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.044 4.220 -0.906 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.650 3.662 -1.331 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.790 5.183 1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.408 4.954 0.403 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.097 3.518 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.783 3.468 2.122 1.00 0.00 H new ATOM 84 N GLN A 6 -1.924 1.446 1.532 1.00 0.00 N ATOM 85 CA GLN A 6 -0.607 1.303 2.142 1.00 0.00 C ATOM 86 C GLN A 6 0.415 0.753 1.147 1.00 0.00 C ATOM 87 O GLN A 6 1.584 0.570 1.488 1.00 0.00 O ATOM 88 CB GLN A 6 -0.689 0.387 3.366 1.00 0.00 C ATOM 89 CG GLN A 6 -0.722 1.137 4.686 1.00 0.00 C ATOM 90 CD GLN A 6 0.609 1.096 5.413 1.00 0.00 C ATOM 91 OE1 GLN A 6 1.469 1.952 5.204 1.00 0.00 O ATOM 92 NE2 GLN A 6 0.784 0.098 6.270 1.00 0.00 N ATOM 0 H GLN A 6 -2.646 0.861 1.953 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.275 2.294 2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.583 -0.232 3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.167 -0.288 3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.000 2.175 4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.494 0.708 5.325 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.043 -0.589 6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.659 0.018 6.787 1.00 0.00 H new ATOM 101 N LEU A 7 -0.023 0.497 -0.083 1.00 0.00 N ATOM 102 CA LEU A 7 0.865 -0.018 -1.112 1.00 0.00 C ATOM 103 C LEU A 7 1.878 1.043 -1.504 1.00 0.00 C ATOM 104 O LEU A 7 2.996 0.731 -1.917 1.00 0.00 O ATOM 105 CB LEU A 7 0.062 -0.455 -2.339 1.00 0.00 C ATOM 106 CG LEU A 7 0.900 -0.929 -3.527 1.00 0.00 C ATOM 107 CD1 LEU A 7 0.124 -1.942 -4.355 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.322 0.254 -4.386 1.00 0.00 C ATOM 0 H LEU A 7 -0.986 0.639 -0.387 1.00 0.00 H new ATOM 0 HA LEU A 7 1.394 -0.884 -0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.612 -1.260 -2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.560 0.379 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 7 1.798 -1.414 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.735 -2.269 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.129 -2.802 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.791 -1.482 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.918 -0.101 -5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.436 0.767 -4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.915 0.945 -3.787 1.00 0.00 H new ATOM 120 N VAL A 8 1.481 2.303 -1.363 1.00 0.00 N ATOM 121 CA VAL A 8 2.356 3.411 -1.693 1.00 0.00 C ATOM 122 C VAL A 8 3.463 3.536 -0.657 1.00 0.00 C ATOM 123 O VAL A 8 4.650 3.452 -0.981 1.00 0.00 O ATOM 124 CB VAL A 8 1.582 4.741 -1.776 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.493 5.860 -2.261 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.369 4.601 -2.682 1.00 0.00 C ATOM 0 H VAL A 8 0.560 2.578 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 8 2.789 3.204 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 8 1.230 4.997 -0.776 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.929 6.791 -2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.325 5.978 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.878 5.613 -3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.163 5.551 -2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.694 4.319 -3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.294 3.832 -2.286 1.00 0.00 H new ATOM 136 N CYS A 9 3.068 3.719 0.598 1.00 0.00 N ATOM 137 CA CYS A 9 4.028 3.836 1.684 1.00 0.00 C ATOM 138 C CYS A 9 4.865 2.570 1.797 1.00 0.00 C ATOM 139 O CYS A 9 5.949 2.589 2.371 1.00 0.00 O ATOM 140 CB CYS A 9 3.314 4.119 3.008 1.00 0.00 C ATOM 141 SG CYS A 9 3.103 5.878 3.371 1.00 0.00 S ATOM 0 H CYS A 9 2.092 3.789 0.886 1.00 0.00 H new ATOM 0 HA CYS A 9 4.691 4.672 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.334 3.643 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.877 3.657 3.818 1.00 0.00 H new ATOM 0 HG CYS A 9 2.488 6.016 4.508 1.00 0.00 H new ATOM 147 N ARG A 10 4.368 1.472 1.227 1.00 0.00 N ATOM 148 CA ARG A 10 5.099 0.213 1.250 1.00 0.00 C ATOM 149 C ARG A 10 6.356 0.350 0.425 1.00 0.00 C ATOM 150 O ARG A 10 7.454 0.252 0.953 1.00 0.00 O ATOM 151 CB ARG A 10 4.230 -0.931 0.721 1.00 0.00 C ATOM 152 CG ARG A 10 4.820 -2.310 0.974 1.00 0.00 C ATOM 153 CD ARG A 10 4.932 -2.604 2.461 1.00 0.00 C ATOM 154 NE ARG A 10 4.820 -4.033 2.747 1.00 0.00 N ATOM 155 CZ ARG A 10 5.118 -4.578 3.924 1.00 0.00 C ATOM 156 NH1 ARG A 10 5.545 -3.820 4.927 1.00 0.00 N ATOM 157 NH2 ARG A 10 4.987 -5.886 4.100 1.00 0.00 N ATOM 0 H ARG A 10 3.468 1.432 0.748 1.00 0.00 H new ATOM 0 HA ARG A 10 5.368 -0.023 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.246 -0.875 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.083 -0.799 -0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.196 -3.067 0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.806 -2.375 0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.887 -2.234 2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.151 -2.065 2.997 1.00 0.00 H new ATOM 0 HE ARG A 10 4.495 -4.648 2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.646 -2.813 4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.772 -4.244 5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.658 -6.473 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.215 -6.305 5.002 1.00 0.00 H new ATOM 171 N LEU A 11 6.203 0.614 -0.865 1.00 0.00 N ATOM 172 CA LEU A 11 7.364 0.796 -1.721 1.00 0.00 C ATOM 173 C LEU A 11 8.353 1.737 -1.036 1.00 0.00 C ATOM 174 O LEU A 11 9.563 1.605 -1.188 1.00 0.00 O ATOM 175 CB LEU A 11 6.948 1.353 -3.090 1.00 0.00 C ATOM 176 CG LEU A 11 6.684 2.861 -3.134 1.00 0.00 C ATOM 177 CD1 LEU A 11 7.893 3.600 -3.686 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.446 3.163 -3.968 1.00 0.00 C ATOM 0 H LEU A 11 5.302 0.706 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 11 7.841 -0.170 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.730 1.117 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.046 0.834 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 11 6.506 3.208 -2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.686 4.670 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.757 3.411 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.104 3.249 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.274 4.239 -3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.595 2.801 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.581 2.666 -3.529 1.00 0.00 H new ATOM 190 N VAL A 12 7.812 2.680 -0.264 1.00 0.00 N ATOM 191 CA VAL A 12 8.631 3.645 0.457 1.00 0.00 C ATOM 192 C VAL A 12 9.223 3.055 1.737 1.00 0.00 C ATOM 193 O VAL A 12 10.379 3.319 2.072 1.00 0.00 O ATOM 194 CB VAL A 12 7.825 4.907 0.816 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.738 5.982 1.388 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.075 5.426 -0.402 1.00 0.00 C ATOM 0 H VAL A 12 6.808 2.793 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 12 9.447 3.912 -0.215 1.00 0.00 H new ATOM 0 HB VAL A 12 7.093 4.643 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.149 6.865 1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.223 5.606 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.496 6.246 0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.511 6.318 -0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.787 5.673 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.389 4.659 -0.761 1.00 0.00 H new ATOM 206 N LEU A 13 8.431 2.267 2.451 1.00 0.00 N ATOM 207 CA LEU A 13 8.882 1.653 3.697 1.00 0.00 C ATOM 208 C LEU A 13 9.707 0.405 3.415 1.00 0.00 C ATOM 209 O LEU A 13 10.833 0.269 3.891 1.00 0.00 O ATOM 210 CB LEU A 13 7.684 1.297 4.580 1.00 0.00 C ATOM 211 CG LEU A 13 7.929 1.421 6.084 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.154 0.619 6.494 1.00 0.00 C ATOM 213 CD2 LEU A 13 8.090 2.882 6.478 1.00 0.00 C ATOM 0 H LEU A 13 7.472 2.036 2.190 1.00 0.00 H new ATOM 0 HA LEU A 13 9.509 2.373 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.848 1.942 4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.381 0.273 4.360 1.00 0.00 H new ATOM 0 HG LEU A 13 7.064 1.016 6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.312 0.720 7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.001 -0.431 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.029 0.993 5.962 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.264 2.952 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.938 3.311 5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.184 3.430 6.220 1.00 0.00 H new ATOM 225 N ARG A 14 9.139 -0.500 2.627 1.00 0.00 N ATOM 226 CA ARG A 14 9.822 -1.735 2.267 1.00 0.00 C ATOM 227 C ARG A 14 11.143 -1.418 1.587 1.00 0.00 C ATOM 228 O ARG A 14 12.135 -2.123 1.774 1.00 0.00 O ATOM 229 CB ARG A 14 8.945 -2.592 1.347 1.00 0.00 C ATOM 230 CG ARG A 14 8.694 -1.970 -0.018 1.00 0.00 C ATOM 231 CD ARG A 14 9.540 -2.620 -1.099 1.00 0.00 C ATOM 232 NE ARG A 14 9.821 -1.696 -2.196 1.00 0.00 N ATOM 233 CZ ARG A 14 10.232 -2.079 -3.402 1.00 0.00 C ATOM 234 NH1 ARG A 14 10.414 -3.366 -3.672 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.463 -1.173 -4.342 1.00 0.00 N ATOM 0 H ARG A 14 8.207 -0.401 2.225 1.00 0.00 H new ATOM 0 HA ARG A 14 10.017 -2.301 3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.419 -3.564 1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.987 -2.770 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.639 -2.069 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.914 -0.903 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.478 -2.967 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.023 -3.498 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 14 9.694 -0.698 -2.027 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.239 -4.068 -2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.729 -3.653 -4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.326 -0.183 -4.140 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.778 -1.466 -5.267 1.00 0.00 H new ATOM 249 N CYS A 15 11.157 -0.342 0.804 1.00 0.00 N ATOM 250 CA CYS A 15 12.379 0.064 0.112 1.00 0.00 C ATOM 251 C CYS A 15 13.254 0.928 1.016 1.00 0.00 C ATOM 252 O CYS A 15 14.471 0.994 0.838 1.00 0.00 O ATOM 253 CB CYS A 15 12.060 0.821 -1.175 1.00 0.00 C ATOM 254 SG CYS A 15 13.462 0.976 -2.306 1.00 0.00 S ATOM 0 H CYS A 15 10.349 0.257 0.634 1.00 0.00 H new ATOM 0 HA CYS A 15 12.925 -0.844 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.245 0.313 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.702 1.818 -0.918 1.00 0.00 H new ATOM 0 HG CYS A 15 13.093 1.630 -3.367 1.00 0.00 H new ATOM 260 N SER A 16 12.629 1.590 1.985 1.00 0.00 N ATOM 261 CA SER A 16 13.354 2.450 2.916 1.00 0.00 C ATOM 262 C SER A 16 14.442 1.669 3.646 1.00 0.00 C ATOM 263 O SER A 16 14.099 0.899 4.569 1.00 0.00 O ATOM 264 CB SER A 16 12.387 3.071 3.927 1.00 0.00 C ATOM 265 OG SER A 16 12.052 4.400 3.566 1.00 0.00 O ATOM 266 OXT SER A 16 15.628 1.832 3.291 1.00 0.00 O ATOM 0 H SER A 16 11.623 1.548 2.146 1.00 0.00 H new ATOM 0 HA SER A 16 13.829 3.246 2.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.481 2.468 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.839 3.064 4.919 1.00 0.00 H new ATOM 0 HG SER A 16 11.224 4.398 3.042 1.00 0.00 H new TER 272 SER A 16