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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -172:sc= 0 (180deg=-0.141) USER MOD Single : A 6 GLN : amide:sc= -1.06 K(o=-1.1,f=-7.2!) USER MOD Single : A 9 CYS SG : rot 180:sc= 0.0035 USER MOD Single : A 15 CYS SG : rot 180:sc= 0.0929 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.586 0.895 -5.067 1.00 0.00 N ATOM 2 CA GLY A 1 -10.683 -0.127 -4.468 1.00 0.00 C ATOM 3 C GLY A 1 -9.877 0.421 -3.308 1.00 0.00 C ATOM 4 O GLY A 1 -8.834 1.045 -3.506 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.115 0.471 -5.856 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.253 1.234 -4.345 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.021 1.694 -5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.276 -0.975 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.004 -0.501 -5.234 1.00 0.00 H new ATOM 10 N ARG A 2 -10.359 0.185 -2.093 1.00 0.00 N ATOM 11 CA ARG A 2 -9.673 0.655 -0.896 1.00 0.00 C ATOM 12 C ARG A 2 -8.807 -0.451 -0.304 1.00 0.00 C ATOM 13 O ARG A 2 -9.292 -1.545 -0.017 1.00 0.00 O ATOM 14 CB ARG A 2 -10.687 1.139 0.143 1.00 0.00 C ATOM 15 CG ARG A 2 -11.388 2.431 -0.246 1.00 0.00 C ATOM 16 CD ARG A 2 -10.391 3.535 -0.559 1.00 0.00 C ATOM 17 NE ARG A 2 -10.015 3.550 -1.971 1.00 0.00 N ATOM 18 CZ ARG A 2 -9.364 4.553 -2.556 1.00 0.00 C ATOM 19 NH1 ARG A 2 -9.017 5.625 -1.854 1.00 0.00 N ATOM 20 NH2 ARG A 2 -9.060 4.485 -3.845 1.00 0.00 N ATOM 0 H ARG A 2 -11.221 -0.329 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.029 1.489 -1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.435 0.362 0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.177 1.285 1.095 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.022 2.255 -1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.042 2.750 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.821 4.499 -0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.498 3.401 0.052 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.266 2.744 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.249 5.682 -0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.518 6.391 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.325 3.664 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.561 5.254 -4.293 1.00 0.00 H new ATOM 34 N MET A 3 -7.523 -0.158 -0.126 1.00 0.00 N ATOM 35 CA MET A 3 -6.586 -1.129 0.430 1.00 0.00 C ATOM 36 C MET A 3 -6.429 -2.328 -0.500 1.00 0.00 C ATOM 37 O MET A 3 -6.896 -3.427 -0.199 1.00 0.00 O ATOM 38 CB MET A 3 -7.055 -1.595 1.811 1.00 0.00 C ATOM 39 CG MET A 3 -6.112 -2.588 2.469 1.00 0.00 C ATOM 40 SD MET A 3 -6.875 -3.458 3.851 1.00 0.00 S ATOM 41 CE MET A 3 -7.237 -2.091 4.951 1.00 0.00 C ATOM 0 H MET A 3 -7.107 0.744 -0.359 1.00 0.00 H new ATOM 0 HA MET A 3 -5.616 -0.642 0.532 1.00 0.00 H new ATOM 0 HB2 MET A 3 -7.166 -0.727 2.460 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.041 -2.050 1.716 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.779 -3.314 1.727 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.225 -2.062 2.821 1.00 0.00 H new ATOM 0 HE1 MET A 3 -7.581 -2.477 5.910 1.00 0.00 H new ATOM 0 HE2 MET A 3 -6.336 -1.497 5.101 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.015 -1.466 4.511 1.00 0.00 H new ATOM 51 N LEU A 4 -5.764 -2.111 -1.630 1.00 0.00 N ATOM 52 CA LEU A 4 -5.540 -3.173 -2.606 1.00 0.00 C ATOM 53 C LEU A 4 -4.800 -2.657 -3.826 1.00 0.00 C ATOM 54 O LEU A 4 -3.788 -3.220 -4.243 1.00 0.00 O ATOM 55 CB LEU A 4 -6.866 -3.818 -3.026 1.00 0.00 C ATOM 56 CG LEU A 4 -6.838 -5.344 -3.136 1.00 0.00 C ATOM 57 CD1 LEU A 4 -7.006 -5.980 -1.765 1.00 0.00 C ATOM 58 CD2 LEU A 4 -7.922 -5.828 -4.087 1.00 0.00 C ATOM 0 H LEU A 4 -5.370 -1.208 -1.893 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.919 -3.930 -2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.634 -3.535 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.164 -3.405 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.870 -5.644 -3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.984 -7.065 -1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.195 -5.657 -1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.960 -5.674 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.888 -6.915 -4.154 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.898 -5.517 -3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.757 -5.398 -5.075 1.00 0.00 H new ATOM 70 N PRO A 5 -5.311 -1.587 -4.417 1.00 0.00 N ATOM 71 CA PRO A 5 -4.744 -0.964 -5.607 1.00 0.00 C ATOM 72 C PRO A 5 -3.581 -0.051 -5.244 1.00 0.00 C ATOM 73 O PRO A 5 -2.775 0.326 -6.095 1.00 0.00 O ATOM 74 CB PRO A 5 -5.946 -0.179 -6.169 1.00 0.00 C ATOM 75 CG PRO A 5 -7.103 -0.633 -5.330 1.00 0.00 C ATOM 76 CD PRO A 5 -6.510 -0.883 -3.999 1.00 0.00 C ATOM 0 HA PRO A 5 -4.324 -1.671 -6.323 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.793 0.897 -6.088 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.108 -0.399 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.883 0.127 -5.282 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.561 -1.534 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.291 0.036 -3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.152 -1.487 -3.358 1.00 0.00 H new ATOM 84 N GLN A 6 -3.492 0.272 -3.957 1.00 0.00 N ATOM 85 CA GLN A 6 -2.421 1.106 -3.438 1.00 0.00 C ATOM 86 C GLN A 6 -1.483 0.269 -2.567 1.00 0.00 C ATOM 87 O GLN A 6 -0.396 0.714 -2.204 1.00 0.00 O ATOM 88 CB GLN A 6 -2.998 2.267 -2.625 1.00 0.00 C ATOM 89 CG GLN A 6 -1.948 3.254 -2.139 1.00 0.00 C ATOM 90 CD GLN A 6 -2.082 3.568 -0.660 1.00 0.00 C ATOM 91 OE1 GLN A 6 -1.189 3.269 0.133 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.202 4.173 -0.283 1.00 0.00 N ATOM 0 H GLN A 6 -4.159 -0.037 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.857 1.515 -4.276 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.729 2.798 -3.235 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.533 1.866 -1.764 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.955 2.847 -2.332 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.030 4.178 -2.712 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.916 4.402 -0.975 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.349 4.409 0.698 1.00 0.00 H new ATOM 101 N LEU A 7 -1.914 -0.952 -2.234 1.00 0.00 N ATOM 102 CA LEU A 7 -1.116 -1.850 -1.410 1.00 0.00 C ATOM 103 C LEU A 7 0.190 -2.213 -2.106 1.00 0.00 C ATOM 104 O LEU A 7 1.225 -2.395 -1.465 1.00 0.00 O ATOM 105 CB LEU A 7 -1.907 -3.121 -1.091 1.00 0.00 C ATOM 106 CG LEU A 7 -1.534 -3.802 0.227 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.118 -3.037 1.406 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.014 -5.245 0.236 1.00 0.00 C ATOM 0 H LEU A 7 -2.813 -1.336 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.879 -1.333 -0.480 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.968 -2.874 -1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.764 -3.833 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.448 -3.801 0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.843 -3.535 2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.726 -2.020 1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.204 -3.007 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.740 -5.714 1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.098 -5.269 0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.549 -5.788 -0.587 1.00 0.00 H new ATOM 120 N VAL A 8 0.130 -2.301 -3.425 1.00 0.00 N ATOM 121 CA VAL A 8 1.298 -2.631 -4.229 1.00 0.00 C ATOM 122 C VAL A 8 2.305 -1.504 -4.170 1.00 0.00 C ATOM 123 O VAL A 8 3.397 -1.643 -3.609 1.00 0.00 O ATOM 124 CB VAL A 8 0.920 -2.894 -5.699 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.132 -3.365 -6.489 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.210 -3.909 -5.787 1.00 0.00 C ATOM 0 H VAL A 8 -0.721 -2.147 -3.966 1.00 0.00 H new ATOM 0 HA VAL A 8 1.732 -3.542 -3.816 1.00 0.00 H new ATOM 0 HB VAL A 8 0.573 -1.958 -6.137 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.844 -3.545 -7.525 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.908 -2.600 -6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.514 -4.288 -6.053 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.463 -4.082 -6.833 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.107 -4.847 -5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.084 -3.527 -5.261 1.00 0.00 H new ATOM 136 N CYS A 9 1.916 -0.374 -4.723 1.00 0.00 N ATOM 137 CA CYS A 9 2.770 0.796 -4.707 1.00 0.00 C ATOM 138 C CYS A 9 3.081 1.161 -3.272 1.00 0.00 C ATOM 139 O CYS A 9 4.164 1.665 -2.977 1.00 0.00 O ATOM 140 CB CYS A 9 2.110 1.969 -5.435 1.00 0.00 C ATOM 141 SG CYS A 9 1.650 1.610 -7.147 1.00 0.00 S ATOM 0 H CYS A 9 1.018 -0.241 -5.187 1.00 0.00 H new ATOM 0 HA CYS A 9 3.698 0.568 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.218 2.268 -4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.791 2.820 -5.424 1.00 0.00 H new ATOM 0 HG CYS A 9 1.098 2.661 -7.677 1.00 0.00 H new ATOM 147 N ARG A 10 2.154 0.855 -2.365 1.00 0.00 N ATOM 148 CA ARG A 10 2.406 1.117 -0.964 1.00 0.00 C ATOM 149 C ARG A 10 3.087 -0.062 -0.311 1.00 0.00 C ATOM 150 O ARG A 10 3.342 -0.044 0.868 1.00 0.00 O ATOM 151 CB ARG A 10 1.216 1.537 -0.143 1.00 0.00 C ATOM 152 CG ARG A 10 1.700 2.134 1.172 1.00 0.00 C ATOM 153 CD ARG A 10 0.927 1.574 2.355 1.00 0.00 C ATOM 154 NE ARG A 10 1.438 0.272 2.777 1.00 0.00 N ATOM 155 CZ ARG A 10 1.007 -0.379 3.855 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.068 0.152 4.629 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.519 -1.562 4.163 1.00 0.00 N ATOM 0 H ARG A 10 1.248 0.437 -2.574 1.00 0.00 H new ATOM 0 HA ARG A 10 3.061 1.988 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.621 2.268 -0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.571 0.680 0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.762 1.926 1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.589 3.218 1.144 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.984 2.273 3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.126 1.481 2.089 1.00 0.00 H new ATOM 0 HE ARG A 10 2.168 -0.164 2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.327 1.064 4.399 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.258 -0.352 5.454 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.243 -1.973 3.574 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.189 -2.061 4.989 1.00 0.00 H new ATOM 171 N LEU A 11 3.396 -1.065 -1.102 1.00 0.00 N ATOM 172 CA LEU A 11 4.128 -2.215 -0.635 1.00 0.00 C ATOM 173 C LEU A 11 5.557 -1.729 -0.547 1.00 0.00 C ATOM 174 O LEU A 11 6.279 -1.957 0.431 1.00 0.00 O ATOM 175 CB LEU A 11 4.004 -3.399 -1.598 1.00 0.00 C ATOM 176 CG LEU A 11 3.989 -4.777 -0.934 1.00 0.00 C ATOM 177 CD1 LEU A 11 2.935 -5.668 -1.573 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.362 -5.427 -1.022 1.00 0.00 C ATOM 0 H LEU A 11 3.145 -1.104 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 11 3.749 -2.584 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.088 -3.282 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.834 -3.362 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 11 3.736 -4.648 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.940 -6.644 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.953 -5.210 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.156 -5.790 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.332 -6.406 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.644 -5.542 -2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.095 -4.799 -0.516 1.00 0.00 H new ATOM 190 N VAL A 12 5.924 -0.936 -1.549 1.00 0.00 N ATOM 191 CA VAL A 12 7.221 -0.304 -1.536 1.00 0.00 C ATOM 192 C VAL A 12 7.204 0.706 -0.413 1.00 0.00 C ATOM 193 O VAL A 12 8.118 0.785 0.417 1.00 0.00 O ATOM 194 CB VAL A 12 7.555 0.382 -2.872 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.916 1.059 -2.808 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.504 -0.620 -4.015 1.00 0.00 C ATOM 0 H VAL A 12 5.347 -0.724 -2.363 1.00 0.00 H new ATOM 0 HA VAL A 12 7.994 -1.058 -1.387 1.00 0.00 H new ATOM 0 HB VAL A 12 6.805 1.151 -3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.130 1.537 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.911 1.811 -2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.683 0.314 -2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.743 -0.116 -4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.228 -1.414 -3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.504 -1.049 -4.079 1.00 0.00 H new ATOM 206 N LEU A 13 6.096 1.417 -0.332 1.00 0.00 N ATOM 207 CA LEU A 13 5.909 2.345 0.749 1.00 0.00 C ATOM 208 C LEU A 13 5.422 1.585 1.967 1.00 0.00 C ATOM 209 O LEU A 13 5.205 2.164 3.029 1.00 0.00 O ATOM 210 CB LEU A 13 4.980 3.502 0.402 1.00 0.00 C ATOM 211 CG LEU A 13 4.944 3.904 -1.076 1.00 0.00 C ATOM 212 CD1 LEU A 13 3.537 4.317 -1.485 1.00 0.00 C ATOM 213 CD2 LEU A 13 5.930 5.032 -1.340 1.00 0.00 C ATOM 0 H LEU A 13 5.324 1.366 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 13 6.871 2.811 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.969 3.238 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.277 4.371 0.989 1.00 0.00 H new ATOM 0 HG LEU A 13 5.234 3.042 -1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.532 4.599 -2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.853 3.482 -1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.217 5.166 -0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.894 5.308 -2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.666 5.896 -0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.937 4.702 -1.086 1.00 0.00 H new ATOM 225 N ARG A 14 5.285 0.261 1.826 1.00 0.00 N ATOM 226 CA ARG A 14 4.877 -0.548 2.942 1.00 0.00 C ATOM 227 C ARG A 14 6.011 -0.424 3.937 1.00 0.00 C ATOM 228 O ARG A 14 5.824 -0.256 5.143 1.00 0.00 O ATOM 229 CB ARG A 14 4.639 -2.010 2.545 1.00 0.00 C ATOM 230 CG ARG A 14 4.792 -3.018 3.679 1.00 0.00 C ATOM 231 CD ARG A 14 5.458 -4.290 3.185 1.00 0.00 C ATOM 232 NE ARG A 14 6.879 -4.094 2.906 1.00 0.00 N ATOM 233 CZ ARG A 14 7.592 -4.880 2.101 1.00 0.00 C ATOM 234 NH1 ARG A 14 7.028 -5.928 1.516 1.00 0.00 N ATOM 235 NH2 ARG A 14 8.873 -4.618 1.884 1.00 0.00 N ATOM 0 H ARG A 14 5.451 -0.250 0.959 1.00 0.00 H new ATOM 0 HA ARG A 14 3.924 -0.213 3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.634 -2.100 2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.336 -2.273 1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.385 -2.581 4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.813 -3.253 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.341 -5.074 3.933 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.956 -4.634 2.281 1.00 0.00 H new ATOM 0 HE ARG A 14 7.353 -3.309 3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.043 -6.136 1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.579 -6.526 0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.313 -3.815 2.333 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.419 -5.220 1.268 1.00 0.00 H new ATOM 249 N CYS A 15 7.207 -0.455 3.347 1.00 0.00 N ATOM 250 CA CYS A 15 8.460 -0.294 4.065 1.00 0.00 C ATOM 251 C CYS A 15 8.808 1.191 4.180 1.00 0.00 C ATOM 252 O CYS A 15 9.680 1.573 4.961 1.00 0.00 O ATOM 253 CB CYS A 15 9.578 -1.009 3.313 1.00 0.00 C ATOM 254 SG CYS A 15 10.373 -2.338 4.248 1.00 0.00 S ATOM 0 H CYS A 15 7.328 -0.595 2.344 1.00 0.00 H new ATOM 0 HA CYS A 15 8.353 -0.722 5.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.172 -1.423 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.335 -0.278 3.029 1.00 0.00 H new ATOM 0 HG CYS A 15 11.304 -2.882 3.522 1.00 0.00 H new ATOM 260 N SER A 16 8.133 2.016 3.364 1.00 0.00 N ATOM 261 CA SER A 16 8.370 3.466 3.325 1.00 0.00 C ATOM 262 C SER A 16 8.893 3.995 4.661 1.00 0.00 C ATOM 263 O SER A 16 8.219 3.773 5.689 1.00 0.00 O ATOM 264 CB SER A 16 7.081 4.221 2.982 1.00 0.00 C ATOM 265 OG SER A 16 7.111 5.546 3.488 1.00 0.00 O ATOM 266 OXT SER A 16 9.973 4.623 4.666 1.00 0.00 O ATOM 0 H SER A 16 7.412 1.698 2.717 1.00 0.00 H new ATOM 0 HA SER A 16 9.122 3.635 2.554 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.948 4.245 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.224 3.690 3.397 1.00 0.00 H new ATOM 0 HG SER A 16 6.277 6.005 3.254 1.00 0.00 H new TER 272 SER A 16