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=0.43) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= -1.02 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.398 -9.232 4.266 1.00 0.00 N ATOM 2 CA GLY A 1 -9.860 -8.593 5.529 1.00 0.00 C ATOM 3 C GLY A 1 -10.125 -7.110 5.366 1.00 0.00 C ATOM 4 O GLY A 1 -11.144 -6.601 5.832 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.231 -10.245 4.431 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.125 -9.116 3.532 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.515 -8.782 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.770 -9.086 5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.108 -8.741 6.304 1.00 0.00 H new ATOM 10 N ARG A 2 -9.206 -6.415 4.703 1.00 0.00 N ATOM 11 CA ARG A 2 -9.347 -4.980 4.480 1.00 0.00 C ATOM 12 C ARG A 2 -8.185 -4.439 3.652 1.00 0.00 C ATOM 13 O ARG A 2 -7.035 -4.459 4.090 1.00 0.00 O ATOM 14 CB ARG A 2 -9.422 -4.241 5.819 1.00 0.00 C ATOM 15 CG ARG A 2 -9.575 -2.734 5.677 1.00 0.00 C ATOM 16 CD ARG A 2 -11.011 -2.294 5.914 1.00 0.00 C ATOM 17 NE ARG A 2 -11.481 -2.655 7.250 1.00 0.00 N ATOM 18 CZ ARG A 2 -12.649 -2.265 7.756 1.00 0.00 C ATOM 19 NH1 ARG A 2 -13.468 -1.502 7.043 1.00 0.00 N ATOM 20 NH2 ARG A 2 -12.999 -2.639 8.979 1.00 0.00 N ATOM 0 H ARG A 2 -8.357 -6.822 4.311 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.271 -4.813 3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.263 -4.630 6.392 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.520 -4.453 6.392 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.918 -2.232 6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.260 -2.428 4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.086 -1.214 5.783 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.658 -2.752 5.166 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.879 -3.240 7.829 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -13.204 -1.211 6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -14.362 -1.207 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.373 -3.225 9.532 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.894 -2.340 9.367 1.00 0.00 H new ATOM 34 N MET A 3 -8.494 -3.954 2.452 1.00 0.00 N ATOM 35 CA MET A 3 -7.474 -3.406 1.566 1.00 0.00 C ATOM 36 C MET A 3 -7.376 -1.905 1.717 1.00 0.00 C ATOM 37 O MET A 3 -8.308 -1.245 2.176 1.00 0.00 O ATOM 38 CB MET A 3 -7.762 -3.780 0.111 1.00 0.00 C ATOM 39 CG MET A 3 -6.542 -4.294 -0.638 1.00 0.00 C ATOM 40 SD MET A 3 -6.553 -6.087 -0.840 1.00 0.00 S ATOM 41 CE MET A 3 -4.872 -6.492 -0.373 1.00 0.00 C ATOM 0 H MET A 3 -9.441 -3.930 2.073 1.00 0.00 H new ATOM 0 HA MET A 3 -6.515 -3.840 1.850 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.540 -4.543 0.088 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.156 -2.907 -0.409 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.498 -3.822 -1.620 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.640 -3.998 -0.102 1.00 0.00 H new ATOM 0 HE1 MET A 3 -4.723 -7.569 -0.447 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.176 -5.983 -1.040 1.00 0.00 H new ATOM 0 HE3 MET A 3 -4.692 -6.171 0.653 1.00 0.00 H new ATOM 51 N LEU A 4 -6.217 -1.380 1.359 1.00 0.00 N ATOM 52 CA LEU A 4 -5.959 0.034 1.483 1.00 0.00 C ATOM 53 C LEU A 4 -4.891 0.485 0.483 1.00 0.00 C ATOM 54 O LEU A 4 -4.390 -0.314 -0.307 1.00 0.00 O ATOM 55 CB LEU A 4 -5.510 0.338 2.916 1.00 0.00 C ATOM 56 CG LEU A 4 -5.429 -0.863 3.865 1.00 0.00 C ATOM 57 CD1 LEU A 4 -4.337 -1.826 3.421 1.00 0.00 C ATOM 58 CD2 LEU A 4 -5.178 -0.395 5.291 1.00 0.00 C ATOM 0 H LEU A 4 -5.439 -1.920 0.979 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.874 0.583 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.528 0.810 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.197 1.068 3.344 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.383 -1.390 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.296 -2.671 4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.556 -2.186 2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.376 -1.312 3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.123 -1.259 5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.238 0.155 5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.993 0.255 5.609 1.00 0.00 H new ATOM 70 N PRO A 5 -4.521 1.778 0.517 1.00 0.00 N ATOM 71 CA PRO A 5 -3.516 2.347 -0.361 1.00 0.00 C ATOM 72 C PRO A 5 -2.141 2.376 0.298 1.00 0.00 C ATOM 73 O PRO A 5 -1.274 3.164 -0.081 1.00 0.00 O ATOM 74 CB PRO A 5 -4.042 3.764 -0.569 1.00 0.00 C ATOM 75 CG PRO A 5 -4.782 4.098 0.694 1.00 0.00 C ATOM 76 CD PRO A 5 -5.044 2.798 1.425 1.00 0.00 C ATOM 0 HA PRO A 5 -3.377 1.780 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.226 4.465 -0.745 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.700 3.817 -1.437 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.195 4.775 1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.719 4.606 0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.538 2.772 2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.107 2.655 1.619 1.00 0.00 H new ATOM 84 N GLN A 6 -1.949 1.508 1.288 1.00 0.00 N ATOM 85 CA GLN A 6 -0.683 1.424 2.006 1.00 0.00 C ATOM 86 C GLN A 6 0.414 0.820 1.129 1.00 0.00 C ATOM 87 O GLN A 6 1.556 0.677 1.566 1.00 0.00 O ATOM 88 CB GLN A 6 -0.851 0.592 3.279 1.00 0.00 C ATOM 89 CG GLN A 6 -0.364 1.296 4.534 1.00 0.00 C ATOM 90 CD GLN A 6 0.972 0.764 5.019 1.00 0.00 C ATOM 91 OE1 GLN A 6 1.987 0.887 4.335 1.00 0.00 O ATOM 92 NE2 GLN A 6 0.976 0.169 6.206 1.00 0.00 N ATOM 0 H GLN A 6 -2.659 0.851 1.611 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.383 2.437 2.275 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.904 0.338 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.308 -0.346 3.164 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.276 2.364 4.336 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.106 1.179 5.324 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.110 0.089 6.739 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.845 -0.208 6.584 1.00 0.00 H new ATOM 101 N LEU A 7 0.067 0.475 -0.107 1.00 0.00 N ATOM 102 CA LEU A 7 1.031 -0.101 -1.033 1.00 0.00 C ATOM 103 C LEU A 7 2.034 0.958 -1.461 1.00 0.00 C ATOM 104 O LEU A 7 3.190 0.654 -1.757 1.00 0.00 O ATOM 105 CB LEU A 7 0.319 -0.675 -2.259 1.00 0.00 C ATOM 106 CG LEU A 7 1.244 -1.223 -3.347 1.00 0.00 C ATOM 107 CD1 LEU A 7 0.593 -2.400 -4.058 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.602 -0.129 -4.342 1.00 0.00 C ATOM 0 H LEU A 7 -0.873 0.585 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 7 1.559 -0.910 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.346 -1.474 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.307 0.104 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 7 2.162 -1.573 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.266 -2.777 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.387 -3.192 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.341 -2.076 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.261 -0.536 -5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.693 0.250 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.109 0.684 -3.822 1.00 0.00 H new ATOM 120 N VAL A 8 1.584 2.208 -1.480 1.00 0.00 N ATOM 121 CA VAL A 8 2.442 3.315 -1.860 1.00 0.00 C ATOM 122 C VAL A 8 3.478 3.581 -0.775 1.00 0.00 C ATOM 123 O VAL A 8 4.659 3.784 -1.061 1.00 0.00 O ATOM 124 CB VAL A 8 1.633 4.600 -2.118 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.529 5.696 -2.675 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.473 4.320 -3.061 1.00 0.00 C ATOM 0 H VAL A 8 0.630 2.476 -1.236 1.00 0.00 H new ATOM 0 HA VAL A 8 2.943 3.033 -2.786 1.00 0.00 H new ATOM 0 HB VAL A 8 1.225 4.946 -1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.938 6.595 -2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.322 5.916 -1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.970 5.363 -3.614 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.087 5.239 -3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.858 3.948 -4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.184 3.572 -2.618 1.00 0.00 H new ATOM 136 N CYS A 9 3.027 3.564 0.477 1.00 0.00 N ATOM 137 CA CYS A 9 3.914 3.789 1.611 1.00 0.00 C ATOM 138 C CYS A 9 4.773 2.561 1.868 1.00 0.00 C ATOM 139 O CYS A 9 5.870 2.672 2.402 1.00 0.00 O ATOM 140 CB CYS A 9 3.109 4.144 2.863 1.00 0.00 C ATOM 141 SG CYS A 9 2.780 5.912 3.051 1.00 0.00 S ATOM 0 H CYS A 9 2.053 3.397 0.730 1.00 0.00 H new ATOM 0 HA CYS A 9 4.568 4.627 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.159 3.609 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.649 3.790 3.742 1.00 0.00 H new ATOM 0 HG CYS A 9 2.093 6.113 4.136 1.00 0.00 H new ATOM 147 N ARG A 10 4.284 1.393 1.459 1.00 0.00 N ATOM 148 CA ARG A 10 5.043 0.161 1.621 1.00 0.00 C ATOM 149 C ARG A 10 6.168 0.152 0.615 1.00 0.00 C ATOM 150 O ARG A 10 7.272 -0.291 0.911 1.00 0.00 O ATOM 151 CB ARG A 10 4.147 -1.066 1.441 1.00 0.00 C ATOM 152 CG ARG A 10 4.823 -2.372 1.823 1.00 0.00 C ATOM 153 CD ARG A 10 5.340 -3.109 0.599 1.00 0.00 C ATOM 154 NE ARG A 10 5.241 -4.558 0.752 1.00 0.00 N ATOM 155 CZ ARG A 10 5.555 -5.427 -0.205 1.00 0.00 C ATOM 156 NH1 ARG A 10 5.995 -4.998 -1.382 1.00 0.00 N ATOM 157 NH2 ARG A 10 5.432 -6.729 0.016 1.00 0.00 N ATOM 0 H ARG A 10 3.372 1.276 1.017 1.00 0.00 H new ATOM 0 HA ARG A 10 5.451 0.118 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.248 -0.941 2.045 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.827 -1.123 0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.650 -2.170 2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.117 -3.006 2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.773 -2.797 -0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.379 -2.833 0.422 1.00 0.00 H new ATOM 0 HE ARG A 10 4.912 -4.925 1.645 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.094 -3.998 -1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.234 -5.669 -2.112 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.097 -7.064 0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.673 -7.396 -0.717 1.00 0.00 H new ATOM 171 N LEU A 11 5.901 0.699 -0.561 1.00 0.00 N ATOM 172 CA LEU A 11 6.926 0.802 -1.576 1.00 0.00 C ATOM 173 C LEU A 11 8.034 1.690 -1.025 1.00 0.00 C ATOM 174 O LEU A 11 9.216 1.448 -1.253 1.00 0.00 O ATOM 175 CB LEU A 11 6.348 1.391 -2.869 1.00 0.00 C ATOM 176 CG LEU A 11 7.380 1.934 -3.863 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.400 0.862 -4.215 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.691 2.448 -5.117 1.00 0.00 C ATOM 0 H LEU A 11 4.991 1.074 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 11 7.320 -0.185 -1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.759 0.621 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.663 2.197 -2.606 1.00 0.00 H new ATOM 0 HG LEU A 11 7.906 2.765 -3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.124 1.267 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.916 0.540 -3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.891 0.009 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.439 2.830 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.139 1.635 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.001 3.248 -4.851 1.00 0.00 H new ATOM 190 N VAL A 12 7.620 2.708 -0.269 1.00 0.00 N ATOM 191 CA VAL A 12 8.546 3.642 0.354 1.00 0.00 C ATOM 192 C VAL A 12 9.183 3.041 1.605 1.00 0.00 C ATOM 193 O VAL A 12 10.379 3.209 1.848 1.00 0.00 O ATOM 194 CB VAL A 12 7.842 4.960 0.733 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.852 5.981 1.234 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.059 5.512 -0.450 1.00 0.00 C ATOM 0 H VAL A 12 6.638 2.904 -0.075 1.00 0.00 H new ATOM 0 HA VAL A 12 9.325 3.850 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 12 7.138 4.752 1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.336 6.905 1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.362 5.587 2.113 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.583 6.184 0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.570 6.442 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.740 5.703 -1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.306 4.787 -0.758 1.00 0.00 H new ATOM 206 N LEU A 13 8.376 2.340 2.395 1.00 0.00 N ATOM 207 CA LEU A 13 8.854 1.710 3.621 1.00 0.00 C ATOM 208 C LEU A 13 9.757 0.535 3.284 1.00 0.00 C ATOM 209 O LEU A 13 10.921 0.497 3.682 1.00 0.00 O ATOM 210 CB LEU A 13 7.677 1.237 4.478 1.00 0.00 C ATOM 211 CG LEU A 13 7.915 1.288 5.988 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.184 0.536 6.355 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.992 2.731 6.466 1.00 0.00 C ATOM 0 H LEU A 13 7.384 2.194 2.207 1.00 0.00 H new ATOM 0 HA LEU A 13 9.423 2.446 4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.806 1.849 4.242 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.432 0.212 4.198 1.00 0.00 H new ATOM 0 HG LEU A 13 7.074 0.804 6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.336 0.584 7.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.092 -0.506 6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.035 0.990 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.162 2.749 7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.814 3.238 5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.056 3.240 6.238 1.00 0.00 H new ATOM 225 N ARG A 14 9.218 -0.415 2.527 1.00 0.00 N ATOM 226 CA ARG A 14 9.986 -1.581 2.113 1.00 0.00 C ATOM 227 C ARG A 14 11.254 -1.126 1.405 1.00 0.00 C ATOM 228 O ARG A 14 12.288 -1.792 1.466 1.00 0.00 O ATOM 229 CB ARG A 14 9.155 -2.483 1.193 1.00 0.00 C ATOM 230 CG ARG A 14 8.994 -1.947 -0.222 1.00 0.00 C ATOM 231 CD ARG A 14 10.041 -2.520 -1.163 1.00 0.00 C ATOM 232 NE ARG A 14 10.231 -1.679 -2.343 1.00 0.00 N ATOM 233 CZ ARG A 14 10.731 -2.119 -3.497 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.107 -3.385 -3.628 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.858 -1.287 -4.522 1.00 0.00 N ATOM 0 H ARG A 14 8.256 -0.400 2.189 1.00 0.00 H new ATOM 0 HA ARG A 14 10.253 -2.160 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.623 -3.466 1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.167 -2.621 1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.999 -2.192 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.071 -0.860 -0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.988 -2.622 -0.633 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.741 -3.520 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 14 9.965 -0.696 -2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.014 -4.029 -2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.489 -3.714 -4.515 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.573 -0.312 -4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.241 -1.622 -5.406 1.00 0.00 H new ATOM 249 N CYS A 15 11.169 0.031 0.750 1.00 0.00 N ATOM 250 CA CYS A 15 12.327 0.583 0.052 1.00 0.00 C ATOM 251 C CYS A 15 13.358 1.081 1.057 1.00 0.00 C ATOM 252 O CYS A 15 14.555 1.106 0.775 1.00 0.00 O ATOM 253 CB CYS A 15 11.919 1.730 -0.875 1.00 0.00 C ATOM 254 SG CYS A 15 11.729 1.249 -2.609 1.00 0.00 S ATOM 0 H CYS A 15 10.323 0.597 0.688 1.00 0.00 H new ATOM 0 HA CYS A 15 12.763 -0.212 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.978 2.151 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.667 2.520 -0.808 1.00 0.00 H new ATOM 0 HG CYS A 15 11.381 2.286 -3.311 1.00 0.00 H new ATOM 260 N SER A 16 12.879 1.481 2.232 1.00 0.00 N ATOM 261 CA SER A 16 13.750 1.985 3.284 1.00 0.00 C ATOM 262 C SER A 16 14.846 0.976 3.617 1.00 0.00 C ATOM 263 O SER A 16 14.525 -0.064 4.230 1.00 0.00 O ATOM 264 CB SER A 16 12.936 2.306 4.538 1.00 0.00 C ATOM 265 OG SER A 16 13.398 3.493 5.158 1.00 0.00 O ATOM 266 OXT SER A 16 16.015 1.234 3.261 1.00 0.00 O ATOM 0 H SER A 16 11.889 1.465 2.478 1.00 0.00 H new ATOM 0 HA SER A 16 14.223 2.898 2.922 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.884 2.416 4.274 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.003 1.476 5.241 1.00 0.00 H new ATOM 0 HG SER A 16 12.859 3.676 5.956 1.00 0.00 H new TER 272 SER A 16