USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 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+ 180:sc= 0 (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 -21:sc= 0.102 USER MOD Single : A 16 SER OG : rot 7:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.813 -8.230 7.654 1.00 0.00 N ATOM 2 CA GLY A 1 -8.578 -7.853 6.915 1.00 0.00 C ATOM 3 C GLY A 1 -8.682 -6.481 6.278 1.00 0.00 C ATOM 4 O GLY A 1 -8.008 -5.541 6.700 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.693 -9.175 8.071 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.990 -7.538 8.410 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.620 -8.241 6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.729 -7.870 7.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.379 -8.595 6.142 1.00 0.00 H new ATOM 10 N ARG A 2 -9.529 -6.365 5.260 1.00 0.00 N ATOM 11 CA ARG A 2 -9.720 -5.098 4.563 1.00 0.00 C ATOM 12 C ARG A 2 -8.430 -4.653 3.880 1.00 0.00 C ATOM 13 O ARG A 2 -7.337 -4.843 4.414 1.00 0.00 O ATOM 14 CB ARG A 2 -10.192 -4.019 5.540 1.00 0.00 C ATOM 15 CG ARG A 2 -11.158 -3.020 4.923 1.00 0.00 C ATOM 16 CD ARG A 2 -11.038 -1.652 5.576 1.00 0.00 C ATOM 17 NE ARG A 2 -11.719 -1.599 6.867 1.00 0.00 N ATOM 18 CZ ARG A 2 -12.056 -0.468 7.482 1.00 0.00 C ATOM 19 NH1 ARG A 2 -11.775 0.706 6.929 1.00 0.00 N ATOM 20 NH2 ARG A 2 -12.676 -0.510 8.653 1.00 0.00 N ATOM 0 H ARG A 2 -10.094 -7.134 4.899 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.483 -5.244 3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.673 -4.498 6.393 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.324 -3.483 5.924 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.960 -2.933 3.855 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.179 -3.387 5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.985 -1.406 5.712 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.459 -0.896 4.913 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.950 -2.481 7.324 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.298 0.744 6.028 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.036 1.570 7.405 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.895 -1.409 9.082 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.934 0.357 9.125 1.00 0.00 H new ATOM 34 N MET A 3 -8.564 -4.061 2.698 1.00 0.00 N ATOM 35 CA MET A 3 -7.408 -3.588 1.946 1.00 0.00 C ATOM 36 C MET A 3 -7.406 -2.080 1.844 1.00 0.00 C ATOM 37 O MET A 3 -8.419 -1.421 2.074 1.00 0.00 O ATOM 38 CB MET A 3 -7.376 -4.219 0.552 1.00 0.00 C ATOM 39 CG MET A 3 -6.008 -4.758 0.159 1.00 0.00 C ATOM 40 SD MET A 3 -6.091 -6.406 -0.570 1.00 0.00 S ATOM 41 CE MET A 3 -5.050 -7.330 0.558 1.00 0.00 C ATOM 0 H MET A 3 -9.461 -3.897 2.241 1.00 0.00 H new ATOM 0 HA MET A 3 -6.510 -3.892 2.485 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.102 -5.031 0.513 1.00 0.00 H new ATOM 0 HB3 MET A 3 -7.689 -3.476 -0.181 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.543 -4.074 -0.551 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.367 -4.787 1.040 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.002 -8.371 0.239 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.047 -6.904 0.559 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.467 -7.277 1.564 1.00 0.00 H new ATOM 51 N LEU A 4 -6.241 -1.542 1.529 1.00 0.00 N ATOM 52 CA LEU A 4 -6.073 -0.110 1.431 1.00 0.00 C ATOM 53 C LEU A 4 -4.992 0.241 0.406 1.00 0.00 C ATOM 54 O LEU A 4 -4.449 -0.640 -0.261 1.00 0.00 O ATOM 55 CB LEU A 4 -5.707 0.443 2.813 1.00 0.00 C ATOM 56 CG LEU A 4 -5.651 -0.583 3.949 1.00 0.00 C ATOM 57 CD1 LEU A 4 -4.482 -1.538 3.750 1.00 0.00 C ATOM 58 CD2 LEU A 4 -5.542 0.120 5.294 1.00 0.00 C ATOM 0 H LEU A 4 -5.397 -2.081 1.337 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.006 0.341 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.735 0.932 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.432 1.212 3.079 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.574 -1.163 3.936 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.458 -2.259 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.600 -2.065 2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.549 -0.974 3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.503 -0.623 6.091 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.635 0.724 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.410 0.763 5.440 1.00 0.00 H new ATOM 70 N PRO A 5 -4.657 1.539 0.275 1.00 0.00 N ATOM 71 CA PRO A 5 -3.645 2.014 -0.646 1.00 0.00 C ATOM 72 C PRO A 5 -2.296 2.189 0.040 1.00 0.00 C ATOM 73 O PRO A 5 -1.466 2.990 -0.389 1.00 0.00 O ATOM 74 CB PRO A 5 -4.211 3.367 -1.071 1.00 0.00 C ATOM 75 CG PRO A 5 -5.020 3.843 0.102 1.00 0.00 C ATOM 76 CD PRO A 5 -5.225 2.658 1.024 1.00 0.00 C ATOM 0 HA PRO A 5 -3.457 1.327 -1.471 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.413 4.070 -1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.830 3.272 -1.963 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.503 4.649 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.979 4.241 -0.230 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.718 2.800 1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.281 2.499 1.244 1.00 0.00 H new ATOM 84 N GLN A 6 -2.090 1.430 1.114 1.00 0.00 N ATOM 85 CA GLN A 6 -0.847 1.491 1.874 1.00 0.00 C ATOM 86 C GLN A 6 0.321 0.904 1.079 1.00 0.00 C ATOM 87 O GLN A 6 1.453 0.875 1.561 1.00 0.00 O ATOM 88 CB GLN A 6 -1.004 0.744 3.201 1.00 0.00 C ATOM 89 CG GLN A 6 -0.641 1.582 4.417 1.00 0.00 C ATOM 90 CD GLN A 6 -0.149 0.741 5.579 1.00 0.00 C ATOM 91 OE1 GLN A 6 0.906 1.012 6.153 1.00 0.00 O ATOM 92 NE2 GLN A 6 -0.913 -0.286 5.932 1.00 0.00 N ATOM 0 H GLN A 6 -2.772 0.764 1.477 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.627 2.540 2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.036 0.405 3.298 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.376 -0.147 3.183 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.131 2.301 4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.513 2.155 4.732 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.780 -0.474 5.428 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.633 -0.887 6.707 1.00 0.00 H new ATOM 101 N LEU A 7 0.044 0.445 -0.139 1.00 0.00 N ATOM 102 CA LEU A 7 1.077 -0.127 -0.987 1.00 0.00 C ATOM 103 C LEU A 7 2.062 0.951 -1.419 1.00 0.00 C ATOM 104 O LEU A 7 3.203 0.658 -1.772 1.00 0.00 O ATOM 105 CB LEU A 7 0.452 -0.788 -2.216 1.00 0.00 C ATOM 106 CG LEU A 7 1.447 -1.428 -3.187 1.00 0.00 C ATOM 107 CD1 LEU A 7 0.834 -2.651 -3.851 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.895 -0.419 -4.234 1.00 0.00 C ATOM 0 H LEU A 7 -0.886 0.460 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 7 1.612 -0.885 -0.416 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.248 -1.553 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.128 -0.040 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 7 2.322 -1.748 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.556 -3.092 -4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.564 -3.382 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.058 -2.356 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.602 -0.892 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.029 -0.068 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.375 0.427 -3.742 1.00 0.00 H new ATOM 120 N VAL A 8 1.611 2.201 -1.380 1.00 0.00 N ATOM 121 CA VAL A 8 2.453 3.320 -1.758 1.00 0.00 C ATOM 122 C VAL A 8 3.529 3.552 -0.707 1.00 0.00 C ATOM 123 O VAL A 8 4.714 3.656 -1.024 1.00 0.00 O ATOM 124 CB VAL A 8 1.635 4.612 -1.941 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.507 5.724 -2.502 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.436 4.358 -2.843 1.00 0.00 C ATOM 0 H VAL A 8 0.668 2.460 -1.090 1.00 0.00 H new ATOM 0 HA VAL A 8 2.917 3.068 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 8 1.268 4.930 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.910 6.628 -2.624 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.330 5.922 -1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.907 5.420 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.132 5.281 -2.962 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.781 4.015 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.201 3.595 -2.395 1.00 0.00 H new ATOM 136 N CYS A 9 3.108 3.619 0.553 1.00 0.00 N ATOM 137 CA CYS A 9 4.037 3.822 1.655 1.00 0.00 C ATOM 138 C CYS A 9 4.884 2.578 1.865 1.00 0.00 C ATOM 139 O CYS A 9 6.023 2.671 2.310 1.00 0.00 O ATOM 140 CB CYS A 9 3.285 4.175 2.939 1.00 0.00 C ATOM 141 SG CYS A 9 3.067 5.950 3.202 1.00 0.00 S ATOM 0 H CYS A 9 2.131 3.536 0.834 1.00 0.00 H new ATOM 0 HA CYS A 9 4.693 4.655 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.305 3.699 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.823 3.756 3.789 1.00 0.00 H new ATOM 0 HG CYS A 9 2.419 6.148 4.311 1.00 0.00 H new ATOM 147 N ARG A 10 4.337 1.417 1.517 1.00 0.00 N ATOM 148 CA ARG A 10 5.079 0.168 1.644 1.00 0.00 C ATOM 149 C ARG A 10 6.207 0.168 0.640 1.00 0.00 C ATOM 150 O ARG A 10 7.293 -0.320 0.922 1.00 0.00 O ATOM 151 CB ARG A 10 4.165 -1.040 1.430 1.00 0.00 C ATOM 152 CG ARG A 10 4.838 -2.371 1.726 1.00 0.00 C ATOM 153 CD ARG A 10 4.102 -3.528 1.069 1.00 0.00 C ATOM 154 NE ARG A 10 4.783 -3.998 -0.136 1.00 0.00 N ATOM 155 CZ ARG A 10 5.940 -4.657 -0.125 1.00 0.00 C ATOM 156 NH1 ARG A 10 6.546 -4.928 1.024 1.00 0.00 N ATOM 157 NH2 ARG A 10 6.491 -5.047 -1.266 1.00 0.00 N ATOM 0 H ARG A 10 3.391 1.315 1.148 1.00 0.00 H new ATOM 0 HA ARG A 10 5.485 0.092 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.286 -0.937 2.066 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.814 -1.041 0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.868 -2.346 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.876 -2.528 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.013 -4.350 1.779 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.089 -3.215 0.814 1.00 0.00 H new ATOM 0 HE ARG A 10 4.346 -3.810 -1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.126 -4.631 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.432 -5.433 1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.029 -4.842 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.377 -5.552 -1.258 1.00 0.00 H new ATOM 171 N LEU A 11 5.961 0.767 -0.514 1.00 0.00 N ATOM 172 CA LEU A 11 6.991 0.876 -1.524 1.00 0.00 C ATOM 173 C LEU A 11 8.109 1.748 -0.967 1.00 0.00 C ATOM 174 O LEU A 11 9.287 1.509 -1.219 1.00 0.00 O ATOM 175 CB LEU A 11 6.418 1.481 -2.812 1.00 0.00 C ATOM 176 CG LEU A 11 7.449 2.052 -3.789 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.562 1.047 -4.044 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.777 2.451 -5.094 1.00 0.00 C ATOM 0 H LEU A 11 5.064 1.181 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 11 7.380 -0.111 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.841 0.713 -3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.722 2.275 -2.541 1.00 0.00 H new ATOM 0 HG LEU A 11 7.892 2.942 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.284 1.473 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.061 0.810 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.140 0.137 -4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.523 2.855 -5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.308 1.576 -5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.018 3.208 -4.896 1.00 0.00 H new ATOM 190 N VAL A 12 7.715 2.751 -0.184 1.00 0.00 N ATOM 191 CA VAL A 12 8.661 3.665 0.438 1.00 0.00 C ATOM 192 C VAL A 12 9.263 3.066 1.708 1.00 0.00 C ATOM 193 O VAL A 12 10.418 3.330 2.043 1.00 0.00 O ATOM 194 CB VAL A 12 7.996 5.010 0.786 1.00 0.00 C ATOM 195 CG1 VAL A 12 9.036 6.017 1.252 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.220 5.547 -0.408 1.00 0.00 C ATOM 0 H VAL A 12 6.738 2.949 0.034 1.00 0.00 H new ATOM 0 HA VAL A 12 9.455 3.835 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 12 7.293 4.846 1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.546 6.961 1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.542 5.634 2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.766 6.179 0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.757 6.498 -0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.900 5.696 -1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.446 4.833 -0.690 1.00 0.00 H new ATOM 206 N LEU A 13 8.474 2.260 2.408 1.00 0.00 N ATOM 207 CA LEU A 13 8.921 1.622 3.639 1.00 0.00 C ATOM 208 C LEU A 13 9.792 0.416 3.322 1.00 0.00 C ATOM 209 O LEU A 13 10.939 0.331 3.758 1.00 0.00 O ATOM 210 CB LEU A 13 7.720 1.196 4.485 1.00 0.00 C ATOM 211 CG LEU A 13 7.927 1.292 5.998 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.164 0.515 6.420 1.00 0.00 C ATOM 213 CD2 LEU A 13 8.036 2.748 6.425 1.00 0.00 C ATOM 0 H LEU A 13 7.516 2.032 2.142 1.00 0.00 H new ATOM 0 HA LEU A 13 9.511 2.341 4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.864 1.813 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.464 0.167 4.233 1.00 0.00 H new ATOM 0 HG LEU A 13 7.063 0.850 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.294 0.596 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.046 -0.533 6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.040 0.925 5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.183 2.801 7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.883 3.213 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.120 3.275 6.157 1.00 0.00 H new ATOM 225 N ARG A 14 9.242 -0.508 2.543 1.00 0.00 N ATOM 226 CA ARG A 14 9.974 -1.702 2.147 1.00 0.00 C ATOM 227 C ARG A 14 11.241 -1.306 1.406 1.00 0.00 C ATOM 228 O ARG A 14 12.261 -1.990 1.485 1.00 0.00 O ATOM 229 CB ARG A 14 9.105 -2.605 1.262 1.00 0.00 C ATOM 230 CG ARG A 14 8.925 -2.088 -0.158 1.00 0.00 C ATOM 231 CD ARG A 14 9.956 -2.676 -1.107 1.00 0.00 C ATOM 232 NE ARG A 14 10.283 -1.752 -2.191 1.00 0.00 N ATOM 233 CZ ARG A 14 10.840 -2.124 -3.341 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.138 -3.398 -3.563 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.099 -1.217 -4.274 1.00 0.00 N ATOM 0 H ARG A 14 8.293 -0.452 2.174 1.00 0.00 H new ATOM 0 HA ARG A 14 10.241 -2.260 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.553 -3.598 1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.124 -2.716 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.924 -2.335 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.005 -1.001 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.862 -2.922 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.576 -3.608 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 14 10.072 -0.763 -2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.940 -4.100 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.565 -3.675 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.871 -0.236 -4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.526 -1.500 -5.156 1.00 0.00 H new ATOM 249 N CYS A 15 11.169 -0.185 0.693 1.00 0.00 N ATOM 250 CA CYS A 15 12.327 0.306 -0.052 1.00 0.00 C ATOM 251 C CYS A 15 13.297 1.029 0.876 1.00 0.00 C ATOM 252 O CYS A 15 14.500 1.077 0.617 1.00 0.00 O ATOM 253 CB CYS A 15 11.898 1.243 -1.181 1.00 0.00 C ATOM 254 SG CYS A 15 13.268 1.891 -2.167 1.00 0.00 S ATOM 0 H CYS A 15 10.333 0.395 0.615 1.00 0.00 H new ATOM 0 HA CYS A 15 12.829 -0.558 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.212 0.710 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.345 2.080 -0.754 1.00 0.00 H new ATOM 0 HG CYS A 15 14.371 1.807 -1.485 1.00 0.00 H new ATOM 260 N SER A 16 12.766 1.591 1.958 1.00 0.00 N ATOM 261 CA SER A 16 13.588 2.311 2.920 1.00 0.00 C ATOM 262 C SER A 16 14.309 1.345 3.854 1.00 0.00 C ATOM 263 O SER A 16 13.655 0.404 4.349 1.00 0.00 O ATOM 264 CB SER A 16 12.731 3.283 3.733 1.00 0.00 C ATOM 265 OG SER A 16 11.711 2.597 4.436 1.00 0.00 O ATOM 266 OXT SER A 16 15.521 1.538 4.083 1.00 0.00 O ATOM 0 H SER A 16 11.773 1.561 2.189 1.00 0.00 H new ATOM 0 HA SER A 16 14.337 2.877 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.361 3.826 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.285 4.023 3.068 1.00 0.00 H new ATOM 0 HG SER A 16 11.842 1.630 4.342 1.00 0.00 H new TER 272 SER A 16