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+ -126:sc= 0.0798 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.236 X(o=-0.24,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -17:sc= 0.142 USER MOD Single : A 16 SER OG : rot 21:sc= 0.0714 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.560 -0.966 5.982 1.00 0.00 N ATOM 2 CA GLY A 1 -14.125 -0.770 5.638 1.00 0.00 C ATOM 3 C GLY A 1 -13.932 0.155 4.453 1.00 0.00 C ATOM 4 O GLY A 1 -14.873 0.819 4.016 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.711 -0.739 6.986 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.147 -0.340 5.394 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.827 -1.956 5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.600 -0.362 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.673 -1.737 5.417 1.00 0.00 H new ATOM 10 N ARG A 2 -12.710 0.200 3.932 1.00 0.00 N ATOM 11 CA ARG A 2 -12.396 1.053 2.789 1.00 0.00 C ATOM 12 C ARG A 2 -10.936 0.888 2.373 1.00 0.00 C ATOM 13 O ARG A 2 -10.025 1.094 3.176 1.00 0.00 O ATOM 14 CB ARG A 2 -12.681 2.518 3.125 1.00 0.00 C ATOM 15 CG ARG A 2 -12.371 3.478 1.987 1.00 0.00 C ATOM 16 CD ARG A 2 -13.282 3.240 0.794 1.00 0.00 C ATOM 17 NE ARG A 2 -14.614 3.803 1.001 1.00 0.00 N ATOM 18 CZ ARG A 2 -15.673 3.495 0.255 1.00 0.00 C ATOM 19 NH1 ARG A 2 -15.559 2.634 -0.749 1.00 0.00 N ATOM 20 NH2 ARG A 2 -16.849 4.050 0.513 1.00 0.00 N ATOM 0 H ARG A 2 -11.921 -0.343 4.282 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.030 0.750 1.955 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.731 2.621 3.400 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.094 2.802 3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.485 4.505 2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.331 3.359 1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.836 3.683 -0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -13.366 2.169 0.610 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.740 4.471 1.761 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.657 2.204 -0.952 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.374 2.402 -1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -16.942 4.713 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.660 3.814 -0.058 1.00 0.00 H new ATOM 34 N MET A 3 -10.722 0.519 1.114 1.00 0.00 N ATOM 35 CA MET A 3 -9.372 0.331 0.590 1.00 0.00 C ATOM 36 C MET A 3 -8.564 1.600 0.703 1.00 0.00 C ATOM 37 O MET A 3 -9.056 2.629 1.166 1.00 0.00 O ATOM 38 CB MET A 3 -9.415 -0.151 -0.861 1.00 0.00 C ATOM 39 CG MET A 3 -9.362 -1.664 -1.001 1.00 0.00 C ATOM 40 SD MET A 3 -7.682 -2.311 -0.903 1.00 0.00 S ATOM 41 CE MET A 3 -7.903 -3.652 0.264 1.00 0.00 C ATOM 0 H MET A 3 -11.465 0.344 0.437 1.00 0.00 H new ATOM 0 HA MET A 3 -8.884 -0.435 1.192 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.327 0.217 -1.331 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.578 0.286 -1.405 1.00 0.00 H new ATOM 0 HG2 MET A 3 -9.969 -2.119 -0.218 1.00 0.00 H new ATOM 0 HG3 MET A 3 -9.803 -1.953 -1.955 1.00 0.00 H new ATOM 0 HE1 MET A 3 -6.948 -4.152 0.429 1.00 0.00 H new ATOM 0 HE2 MET A 3 -8.273 -3.255 1.209 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.623 -4.367 -0.135 1.00 0.00 H new ATOM 51 N LEU A 4 -7.306 1.508 0.317 1.00 0.00 N ATOM 52 CA LEU A 4 -6.417 2.631 0.419 1.00 0.00 C ATOM 53 C LEU A 4 -5.154 2.416 -0.414 1.00 0.00 C ATOM 54 O LEU A 4 -4.976 1.367 -1.035 1.00 0.00 O ATOM 55 CB LEU A 4 -6.069 2.815 1.893 1.00 0.00 C ATOM 56 CG LEU A 4 -6.762 3.994 2.573 1.00 0.00 C ATOM 57 CD1 LEU A 4 -7.504 3.534 3.820 1.00 0.00 C ATOM 58 CD2 LEU A 4 -5.761 5.085 2.923 1.00 0.00 C ATOM 0 H LEU A 4 -6.884 0.664 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.903 3.525 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.327 1.902 2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.990 2.944 1.984 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.487 4.408 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.991 4.389 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.256 2.795 3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.797 3.089 4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.280 5.913 3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.008 4.684 3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.278 5.441 2.013 1.00 0.00 H new ATOM 70 N PRO A 5 -4.256 3.410 -0.421 1.00 0.00 N ATOM 71 CA PRO A 5 -3.002 3.364 -1.145 1.00 0.00 C ATOM 72 C PRO A 5 -1.852 2.945 -0.240 1.00 0.00 C ATOM 73 O PRO A 5 -0.689 3.243 -0.515 1.00 0.00 O ATOM 74 CB PRO A 5 -2.840 4.818 -1.579 1.00 0.00 C ATOM 75 CG PRO A 5 -3.508 5.622 -0.502 1.00 0.00 C ATOM 76 CD PRO A 5 -4.376 4.672 0.299 1.00 0.00 C ATOM 0 HA PRO A 5 -2.998 2.646 -1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.788 5.086 -1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.305 4.994 -2.549 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.765 6.097 0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.111 6.420 -0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.028 4.581 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.410 5.013 0.341 1.00 0.00 H new ATOM 84 N GLN A 6 -2.187 2.253 0.849 1.00 0.00 N ATOM 85 CA GLN A 6 -1.189 1.790 1.811 1.00 0.00 C ATOM 86 C GLN A 6 -0.042 1.058 1.118 1.00 0.00 C ATOM 87 O GLN A 6 1.043 0.913 1.684 1.00 0.00 O ATOM 88 CB GLN A 6 -1.840 0.871 2.847 1.00 0.00 C ATOM 89 CG GLN A 6 -2.398 1.614 4.051 1.00 0.00 C ATOM 90 CD GLN A 6 -2.896 0.677 5.134 1.00 0.00 C ATOM 91 OE1 GLN A 6 -2.607 0.868 6.316 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.649 -0.342 4.737 1.00 0.00 N ATOM 0 H GLN A 6 -3.146 2.000 1.087 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.778 2.667 2.311 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.645 0.312 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.104 0.143 3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.625 2.262 4.464 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.216 2.258 3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.864 -0.462 3.747 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.013 -1.005 5.422 1.00 0.00 H new ATOM 101 N LEU A 7 -0.279 0.608 -0.110 1.00 0.00 N ATOM 102 CA LEU A 7 0.745 -0.094 -0.870 1.00 0.00 C ATOM 103 C LEU A 7 1.839 0.874 -1.296 1.00 0.00 C ATOM 104 O LEU A 7 2.985 0.480 -1.512 1.00 0.00 O ATOM 105 CB LEU A 7 0.139 -0.769 -2.099 1.00 0.00 C ATOM 106 CG LEU A 7 1.142 -1.489 -3.002 1.00 0.00 C ATOM 107 CD1 LEU A 7 0.553 -2.789 -3.531 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.568 -0.589 -4.152 1.00 0.00 C ATOM 0 H LEU A 7 -1.168 0.717 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 7 1.178 -0.863 -0.231 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.610 -1.488 -1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.382 -0.015 -2.689 1.00 0.00 H new ATOM 0 HG LEU A 7 2.024 -1.730 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.283 -3.285 -4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.301 -3.441 -2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.347 -2.573 -4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.282 -1.118 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.694 -0.315 -4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.034 0.313 -3.755 1.00 0.00 H new ATOM 120 N VAL A 8 1.478 2.149 -1.403 1.00 0.00 N ATOM 121 CA VAL A 8 2.428 3.175 -1.788 1.00 0.00 C ATOM 122 C VAL A 8 3.477 3.346 -0.701 1.00 0.00 C ATOM 123 O VAL A 8 4.667 3.490 -0.982 1.00 0.00 O ATOM 124 CB VAL A 8 1.735 4.526 -2.042 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.730 5.553 -2.564 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.575 4.359 -3.011 1.00 0.00 C ATOM 0 H VAL A 8 0.533 2.492 -1.228 1.00 0.00 H new ATOM 0 HA VAL A 8 2.901 2.853 -2.716 1.00 0.00 H new ATOM 0 HB VAL A 8 1.338 4.890 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.219 6.500 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.523 5.697 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.162 5.198 -3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.098 5.325 -3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.946 3.969 -3.959 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.152 3.663 -2.592 1.00 0.00 H new ATOM 136 N CYS A 9 3.024 3.311 0.549 1.00 0.00 N ATOM 137 CA CYS A 9 3.922 3.443 1.683 1.00 0.00 C ATOM 138 C CYS A 9 4.888 2.272 1.713 1.00 0.00 C ATOM 139 O CYS A 9 6.082 2.451 1.930 1.00 0.00 O ATOM 140 CB CYS A 9 3.133 3.516 2.991 1.00 0.00 C ATOM 141 SG CYS A 9 2.325 5.109 3.277 1.00 0.00 S ATOM 0 H CYS A 9 2.042 3.192 0.798 1.00 0.00 H new ATOM 0 HA CYS A 9 4.488 4.368 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.376 2.732 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.807 3.308 3.822 1.00 0.00 H new ATOM 0 HG CYS A 9 1.681 5.073 4.406 1.00 0.00 H new ATOM 147 N ARG A 10 4.372 1.070 1.464 1.00 0.00 N ATOM 148 CA ARG A 10 5.218 -0.116 1.436 1.00 0.00 C ATOM 149 C ARG A 10 6.381 0.128 0.502 1.00 0.00 C ATOM 150 O ARG A 10 7.534 -0.056 0.878 1.00 0.00 O ATOM 151 CB ARG A 10 4.422 -1.346 0.995 1.00 0.00 C ATOM 152 CG ARG A 10 5.006 -2.657 1.496 1.00 0.00 C ATOM 153 CD ARG A 10 4.238 -3.852 0.952 1.00 0.00 C ATOM 154 NE ARG A 10 4.899 -4.445 -0.207 1.00 0.00 N ATOM 155 CZ ARG A 10 4.596 -5.644 -0.701 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.647 -6.381 -0.138 1.00 0.00 N ATOM 157 NH2 ARG A 10 5.244 -6.107 -1.761 1.00 0.00 N ATOM 0 H ARG A 10 3.384 0.895 1.281 1.00 0.00 H new ATOM 0 HA ARG A 10 5.593 -0.310 2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.397 -1.253 1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.378 -1.369 -0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.052 -2.729 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.984 -2.674 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.135 -4.604 1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.231 -3.540 0.675 1.00 0.00 H new ATOM 0 HE ARG A 10 5.636 -3.909 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.145 -6.030 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.419 -7.299 -0.521 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.974 -5.545 -2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.012 -7.025 -2.140 1.00 0.00 H new ATOM 171 N LEU A 11 6.076 0.594 -0.704 1.00 0.00 N ATOM 172 CA LEU A 11 7.115 0.912 -1.668 1.00 0.00 C ATOM 173 C LEU A 11 8.158 1.794 -0.992 1.00 0.00 C ATOM 174 O LEU A 11 9.355 1.656 -1.227 1.00 0.00 O ATOM 175 CB LEU A 11 6.511 1.622 -2.886 1.00 0.00 C ATOM 176 CG LEU A 11 7.503 2.401 -3.752 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.675 1.518 -4.146 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.807 2.955 -4.987 1.00 0.00 C ATOM 0 H LEU A 11 5.124 0.758 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 11 7.589 -0.006 -2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.016 0.878 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.740 2.310 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 11 7.888 3.238 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.370 2.089 -4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.187 1.170 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.310 0.660 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.526 3.507 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.395 2.133 -5.572 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.001 3.623 -4.682 1.00 0.00 H new ATOM 190 N VAL A 12 7.680 2.684 -0.124 1.00 0.00 N ATOM 191 CA VAL A 12 8.557 3.579 0.616 1.00 0.00 C ATOM 192 C VAL A 12 9.282 2.828 1.731 1.00 0.00 C ATOM 193 O VAL A 12 10.500 2.654 1.685 1.00 0.00 O ATOM 194 CB VAL A 12 7.775 4.760 1.225 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.730 5.807 1.776 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.841 5.374 0.192 1.00 0.00 C ATOM 0 H VAL A 12 6.688 2.802 0.082 1.00 0.00 H new ATOM 0 HA VAL A 12 9.287 3.971 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 12 7.170 4.382 2.049 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.159 6.632 2.201 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.353 5.360 2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.364 6.181 0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.298 6.206 0.641 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.423 5.736 -0.655 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.132 4.621 -0.151 1.00 0.00 H new ATOM 206 N LEU A 13 8.522 2.379 2.728 1.00 0.00 N ATOM 207 CA LEU A 13 9.082 1.638 3.855 1.00 0.00 C ATOM 208 C LEU A 13 9.934 0.471 3.369 1.00 0.00 C ATOM 209 O LEU A 13 11.122 0.384 3.682 1.00 0.00 O ATOM 210 CB LEU A 13 7.962 1.122 4.761 1.00 0.00 C ATOM 211 CG LEU A 13 8.429 0.479 6.068 1.00 0.00 C ATOM 212 CD1 LEU A 13 8.963 1.537 7.022 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.293 -0.299 6.714 1.00 0.00 C ATOM 0 H LEU A 13 7.513 2.517 2.777 1.00 0.00 H new ATOM 0 HA LEU A 13 9.717 2.317 4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.297 1.952 5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.373 0.392 4.205 1.00 0.00 H new ATOM 0 HG LEU A 13 9.237 -0.217 5.841 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.291 1.061 7.946 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.806 2.051 6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.176 2.257 7.244 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.643 -0.750 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.465 0.377 6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.956 -1.082 6.035 1.00 0.00 H new ATOM 225 N ARG A 14 9.324 -0.424 2.592 1.00 0.00 N ATOM 226 CA ARG A 14 10.035 -1.580 2.055 1.00 0.00 C ATOM 227 C ARG A 14 11.312 -1.133 1.355 1.00 0.00 C ATOM 228 O ARG A 14 12.339 -1.808 1.421 1.00 0.00 O ATOM 229 CB ARG A 14 9.141 -2.368 1.086 1.00 0.00 C ATOM 230 CG ARG A 14 9.086 -1.794 -0.324 1.00 0.00 C ATOM 231 CD ARG A 14 10.169 -2.380 -1.215 1.00 0.00 C ATOM 232 NE ARG A 14 10.586 -1.436 -2.249 1.00 0.00 N ATOM 233 CZ ARG A 14 11.280 -1.782 -3.332 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.640 -3.045 -3.523 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.613 -0.862 -4.227 1.00 0.00 N ATOM 0 H ARG A 14 8.342 -0.370 2.322 1.00 0.00 H new ATOM 0 HA ARG A 14 10.300 -2.237 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.500 -3.396 1.033 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.130 -2.404 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.108 -1.996 -0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.198 -0.711 -0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.030 -2.658 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.801 -3.293 -1.683 1.00 0.00 H new ATOM 0 HE ARG A 14 10.331 -0.455 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.385 -3.757 -2.838 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.171 -3.304 -4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.338 0.110 -4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.144 -1.126 -5.057 1.00 0.00 H new ATOM 249 N CYS A 15 11.241 0.018 0.693 1.00 0.00 N ATOM 250 CA CYS A 15 12.403 0.558 -0.010 1.00 0.00 C ATOM 251 C CYS A 15 13.394 1.166 0.977 1.00 0.00 C ATOM 252 O CYS A 15 14.599 1.192 0.726 1.00 0.00 O ATOM 253 CB CYS A 15 11.974 1.613 -1.035 1.00 0.00 C ATOM 254 SG CYS A 15 13.347 2.467 -1.848 1.00 0.00 S ATOM 0 H CYS A 15 10.400 0.591 0.628 1.00 0.00 H new ATOM 0 HA CYS A 15 12.890 -0.264 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.359 1.133 -1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.346 2.352 -0.537 1.00 0.00 H new ATOM 0 HG CYS A 15 14.435 2.294 -1.158 1.00 0.00 H new ATOM 260 N SER A 16 12.878 1.655 2.101 1.00 0.00 N ATOM 261 CA SER A 16 13.718 2.265 3.125 1.00 0.00 C ATOM 262 C SER A 16 14.828 1.315 3.566 1.00 0.00 C ATOM 263 O SER A 16 14.512 0.156 3.908 1.00 0.00 O ATOM 264 CB SER A 16 12.871 2.671 4.333 1.00 0.00 C ATOM 265 OG SER A 16 11.717 3.388 3.931 1.00 0.00 O ATOM 266 OXT SER A 16 16.003 1.738 3.565 1.00 0.00 O ATOM 0 H SER A 16 11.883 1.640 2.325 1.00 0.00 H new ATOM 0 HA SER A 16 14.179 3.154 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.575 1.781 4.888 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.467 3.285 5.009 1.00 0.00 H new ATOM 0 HG SER A 16 11.525 3.197 2.989 1.00 0.00 H new TER 272 SER A 16