USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 ASP N :NH3+ 175:sc= -0.006 (180deg=-0.0427) USER MOD Single : A 2 THR OG1 : rot -80:sc= -3.05! USER MOD Single : A 3 HIS : no HD1:sc=-0.00312 X(o=-0.0031,f=-0.0031) USER MOD Single : A 15 HIS : no HD1:sc= -0.901 K(o=-0.9,f=-2.2!) USER MOD Single : A 17 SER OG : rot 56:sc= 0.287 USER MOD Single : A 18 LYS NZ :NH3+ -134:sc= -5.23! (180deg=-6.82!) USER MOD Single : A 21 MET CE :methyl -158:sc= -0.178 (180deg=-0.779) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -2.65! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.490 -6.233 -1.164 1.00 0.00 N ATOM 2 CA ASP A 1 -9.910 -5.545 -2.413 1.00 0.00 C ATOM 3 C ASP A 1 -11.148 -4.684 -2.169 1.00 0.00 C ATOM 4 O ASP A 1 -12.084 -4.678 -2.968 1.00 0.00 O ATOM 5 CB ASP A 1 -10.197 -6.608 -3.478 1.00 0.00 C ATOM 6 CG ASP A 1 -10.449 -6.010 -4.851 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.358 -4.772 -4.987 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.732 -6.783 -5.791 1.00 0.00 O ATOM 0 H1 ASP A 1 -8.700 -6.877 -1.371 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.186 -5.527 -0.464 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.289 -6.777 -0.782 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.113 -4.884 -2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.353 -7.296 -3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.066 -7.193 -3.176 1.00 0.00 H new ATOM 15 N THR A 2 -11.145 -3.957 -1.055 1.00 0.00 N ATOM 16 CA THR A 2 -12.264 -3.090 -0.705 1.00 0.00 C ATOM 17 C THR A 2 -12.273 -1.829 -1.563 1.00 0.00 C ATOM 18 O THR A 2 -11.228 -1.377 -2.034 1.00 0.00 O ATOM 19 CB THR A 2 -12.242 -2.702 0.784 1.00 0.00 C ATOM 20 OG1 THR A 2 -11.005 -2.066 1.103 1.00 0.00 O ATOM 21 CG2 THR A 2 -12.431 -3.927 1.667 1.00 0.00 C ATOM 0 H THR A 2 -10.380 -3.952 -0.380 1.00 0.00 H new ATOM 0 HA THR A 2 -13.174 -3.658 -0.899 1.00 0.00 H new ATOM 0 HB THR A 2 -13.065 -2.011 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.311 -2.746 1.231 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.412 -3.627 2.715 1.00 0.00 H new ATOM 0 HG22 THR A 2 -13.390 -4.394 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.627 -4.639 1.479 1.00 0.00 H new ATOM 29 N HIS A 3 -13.463 -1.281 -1.778 1.00 0.00 N ATOM 30 CA HIS A 3 -13.633 -0.085 -2.600 1.00 0.00 C ATOM 31 C HIS A 3 -12.900 1.132 -2.035 1.00 0.00 C ATOM 32 O HIS A 3 -12.310 1.906 -2.788 1.00 0.00 O ATOM 33 CB HIS A 3 -15.119 0.239 -2.742 1.00 0.00 C ATOM 34 CG HIS A 3 -15.918 -0.865 -3.360 1.00 0.00 C ATOM 35 ND1 HIS A 3 -15.669 -1.359 -4.623 1.00 0.00 N ATOM 36 CD2 HIS A 3 -16.967 -1.576 -2.881 1.00 0.00 C ATOM 37 CE1 HIS A 3 -16.530 -2.323 -4.895 1.00 0.00 C ATOM 38 NE2 HIS A 3 -17.327 -2.475 -3.853 1.00 0.00 N ATOM 0 H HIS A 3 -14.333 -1.648 -1.392 1.00 0.00 H new ATOM 0 HA HIS A 3 -13.195 -0.305 -3.574 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -15.528 0.465 -1.757 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.230 1.139 -3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -17.433 -1.457 -1.914 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -16.575 -2.890 -5.813 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -18.087 -3.151 -3.782 1.00 0.00 H new ATOM 47 N PHE A 4 -12.958 1.319 -0.718 1.00 0.00 N ATOM 48 CA PHE A 4 -12.313 2.474 -0.094 1.00 0.00 C ATOM 49 C PHE A 4 -11.612 2.099 1.214 1.00 0.00 C ATOM 50 O PHE A 4 -12.025 2.520 2.296 1.00 0.00 O ATOM 51 CB PHE A 4 -13.348 3.578 0.156 1.00 0.00 C ATOM 52 CG PHE A 4 -12.764 4.854 0.704 1.00 0.00 C ATOM 53 CD1 PHE A 4 -11.607 5.395 0.163 1.00 0.00 C ATOM 54 CD2 PHE A 4 -13.378 5.510 1.758 1.00 0.00 C ATOM 55 CE1 PHE A 4 -11.075 6.566 0.665 1.00 0.00 C ATOM 56 CE2 PHE A 4 -12.850 6.683 2.264 1.00 0.00 C ATOM 57 CZ PHE A 4 -11.697 7.212 1.717 1.00 0.00 C ATOM 0 H PHE A 4 -13.438 0.695 -0.069 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.549 2.840 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.862 3.798 -0.780 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.099 3.206 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.117 4.895 -0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.279 5.100 2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.173 6.977 0.236 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.338 7.185 3.086 1.00 0.00 H new ATOM 0 HZ PHE A 4 -11.282 8.128 2.110 1.00 0.00 H new ATOM 67 N PRO A 5 -10.531 1.303 1.131 1.00 0.00 N ATOM 68 CA PRO A 5 -9.769 0.883 2.310 1.00 0.00 C ATOM 69 C PRO A 5 -8.862 1.991 2.839 1.00 0.00 C ATOM 70 O PRO A 5 -9.220 3.168 2.808 1.00 0.00 O ATOM 71 CB PRO A 5 -8.933 -0.282 1.786 1.00 0.00 C ATOM 72 CG PRO A 5 -8.756 -0.009 0.331 1.00 0.00 C ATOM 73 CD PRO A 5 -9.967 0.762 -0.119 1.00 0.00 C ATOM 0 HA PRO A 5 -10.418 0.623 3.146 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.972 -0.338 2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.437 -1.234 1.950 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.846 0.564 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.661 -0.940 -0.228 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.698 1.558 -0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.681 0.119 -0.633 1.00 0.00 H new ATOM 81 N ILE A 6 -7.680 1.603 3.315 1.00 0.00 N ATOM 82 CA ILE A 6 -6.715 2.557 3.841 1.00 0.00 C ATOM 83 C ILE A 6 -5.782 3.044 2.739 1.00 0.00 C ATOM 84 O ILE A 6 -5.429 4.222 2.685 1.00 0.00 O ATOM 85 CB ILE A 6 -5.882 1.937 4.983 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.221 0.636 4.516 1.00 0.00 C ATOM 87 CG2 ILE A 6 -6.762 1.690 6.201 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.366 -0.029 5.575 1.00 0.00 C ATOM 0 H ILE A 6 -7.370 0.632 3.346 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.276 3.404 4.237 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.095 2.637 5.264 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.996 -0.061 4.198 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.603 0.846 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.163 1.253 7.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.186 2.635 6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.568 1.006 5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.932 -0.943 5.171 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.568 0.649 5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.982 -0.272 6.441 1.00 0.00 H new ATOM 100 N CYS A 7 -5.387 2.123 1.862 1.00 0.00 N ATOM 101 CA CYS A 7 -4.494 2.445 0.754 1.00 0.00 C ATOM 102 C CYS A 7 -3.208 3.093 1.255 1.00 0.00 C ATOM 103 O CYS A 7 -2.740 4.080 0.688 1.00 0.00 O ATOM 104 CB CYS A 7 -5.191 3.374 -0.243 1.00 0.00 C ATOM 105 SG CYS A 7 -6.639 2.639 -1.069 1.00 0.00 S ATOM 0 H CYS A 7 -5.673 1.145 1.899 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.237 1.512 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.505 4.278 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.471 3.679 -1.002 1.00 0.00 H new ATOM 110 N ILE A 8 -2.640 2.533 2.320 1.00 0.00 N ATOM 111 CA ILE A 8 -1.405 3.068 2.887 1.00 0.00 C ATOM 112 C ILE A 8 -0.314 3.157 1.828 1.00 0.00 C ATOM 113 O ILE A 8 -0.054 2.194 1.106 1.00 0.00 O ATOM 114 CB ILE A 8 -0.891 2.212 4.063 1.00 0.00 C ATOM 115 CG1 ILE A 8 -0.666 0.764 3.618 1.00 0.00 C ATOM 116 CG2 ILE A 8 -1.867 2.271 5.223 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.066 -0.118 4.694 1.00 0.00 C ATOM 0 H ILE A 8 -3.011 1.716 2.804 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.641 4.065 3.258 1.00 0.00 H new ATOM 0 HB ILE A 8 0.065 2.617 4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.618 0.339 3.301 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.009 0.759 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.492 1.662 6.046 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.975 3.303 5.555 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.836 1.889 4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.064 -1.128 4.306 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.902 0.283 4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.732 -0.144 5.556 1.00 0.00 H new ATOM 129 N PHE A 9 0.321 4.320 1.737 1.00 0.00 N ATOM 130 CA PHE A 9 1.381 4.531 0.762 1.00 0.00 C ATOM 131 C PHE A 9 2.613 3.710 1.123 1.00 0.00 C ATOM 132 O PHE A 9 3.530 4.199 1.780 1.00 0.00 O ATOM 133 CB PHE A 9 1.731 6.020 0.669 1.00 0.00 C ATOM 134 CG PHE A 9 2.687 6.357 -0.443 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.622 5.696 -1.661 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.647 7.342 -0.273 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.496 6.010 -2.684 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.523 7.662 -1.292 1.00 0.00 C ATOM 139 CZ PHE A 9 4.448 6.994 -2.500 1.00 0.00 C ATOM 0 H PHE A 9 0.120 5.128 2.326 1.00 0.00 H new ATOM 0 HA PHE A 9 1.025 4.199 -0.213 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.813 6.590 0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.165 6.340 1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.879 4.927 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.711 7.866 0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.435 5.487 -3.627 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.265 8.433 -1.145 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.132 7.241 -3.298 1.00 0.00 H new ATOM 149 N CYS A 10 2.613 2.453 0.686 1.00 0.00 N ATOM 150 CA CYS A 10 3.718 1.537 0.947 1.00 0.00 C ATOM 151 C CYS A 10 4.939 1.908 0.106 1.00 0.00 C ATOM 152 O CYS A 10 5.311 1.185 -0.820 1.00 0.00 O ATOM 153 CB CYS A 10 3.287 0.099 0.647 1.00 0.00 C ATOM 154 SG CYS A 10 1.957 -0.532 1.722 1.00 0.00 S ATOM 0 H CYS A 10 1.852 2.044 0.144 1.00 0.00 H new ATOM 0 HA CYS A 10 3.991 1.615 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.957 0.041 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.154 -0.554 0.742 1.00 0.00 H new ATOM 159 N CYS A 11 5.544 3.050 0.419 1.00 0.00 N ATOM 160 CA CYS A 11 6.706 3.536 -0.318 1.00 0.00 C ATOM 161 C CYS A 11 8.007 3.233 0.416 1.00 0.00 C ATOM 162 O CYS A 11 8.645 4.126 0.972 1.00 0.00 O ATOM 163 CB CYS A 11 6.567 5.041 -0.565 1.00 0.00 C ATOM 164 SG CYS A 11 7.769 5.749 -1.740 1.00 0.00 S ATOM 0 H CYS A 11 5.247 3.659 1.182 1.00 0.00 H new ATOM 0 HA CYS A 11 6.745 3.014 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.561 5.241 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.666 5.560 0.388 1.00 0.00 H new ATOM 169 N GLY A 12 8.396 1.965 0.395 1.00 0.00 N ATOM 170 CA GLY A 12 9.631 1.554 1.046 1.00 0.00 C ATOM 171 C GLY A 12 10.834 2.262 0.455 1.00 0.00 C ATOM 172 O GLY A 12 11.065 2.193 -0.756 1.00 0.00 O ATOM 0 H GLY A 12 7.881 1.212 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.570 1.768 2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.756 0.476 0.944 1.00 0.00 H new ATOM 176 N CYS A 13 11.568 2.968 1.316 1.00 0.00 N ATOM 177 CA CYS A 13 12.736 3.754 0.909 1.00 0.00 C ATOM 178 C CYS A 13 13.929 2.938 0.480 1.00 0.00 C ATOM 179 O CYS A 13 14.580 3.235 -0.521 1.00 0.00 O ATOM 180 CB CYS A 13 13.237 4.615 2.085 1.00 0.00 C ATOM 181 SG CYS A 13 14.134 3.676 3.403 1.00 0.00 S ATOM 0 H CYS A 13 11.370 3.012 2.316 1.00 0.00 H new ATOM 0 HA CYS A 13 12.378 4.336 0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.898 5.389 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 13 12.384 5.122 2.536 1.00 0.00 H new ATOM 186 N CYS A 14 14.304 2.024 1.341 1.00 0.00 N ATOM 187 CA CYS A 14 15.525 1.296 1.162 1.00 0.00 C ATOM 188 C CYS A 14 15.351 -0.219 1.075 1.00 0.00 C ATOM 189 O CYS A 14 15.338 -0.775 -0.023 1.00 0.00 O ATOM 190 CB CYS A 14 16.378 1.721 2.345 1.00 0.00 C ATOM 191 SG CYS A 14 16.120 3.496 2.781 1.00 0.00 S ATOM 0 H CYS A 14 13.775 1.769 2.175 1.00 0.00 H new ATOM 0 HA CYS A 14 15.984 1.528 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 14 16.139 1.098 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 14 17.430 1.554 2.112 1.00 0.00 H new ATOM 196 N HIS A 15 15.234 -0.889 2.221 1.00 0.00 N ATOM 197 CA HIS A 15 15.080 -2.342 2.227 1.00 0.00 C ATOM 198 C HIS A 15 13.979 -2.740 1.255 1.00 0.00 C ATOM 199 O HIS A 15 14.231 -3.397 0.245 1.00 0.00 O ATOM 200 CB HIS A 15 14.747 -2.843 3.634 1.00 0.00 C ATOM 201 CG HIS A 15 14.629 -4.334 3.729 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.702 -5.065 3.015 1.00 0.00 N ATOM 203 CD2 HIS A 15 15.331 -5.234 4.459 1.00 0.00 C ATOM 204 CE1 HIS A 15 13.837 -6.347 3.303 1.00 0.00 C ATOM 205 NE2 HIS A 15 14.818 -6.475 4.176 1.00 0.00 N ATOM 0 H HIS A 15 15.243 -0.456 3.144 1.00 0.00 H new ATOM 0 HA HIS A 15 16.020 -2.798 1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 15 15.520 -2.504 4.324 1.00 0.00 H new ATOM 0 HB3 HIS A 15 13.810 -2.392 3.959 1.00 0.00 H new ATOM 0 HD2 HIS A 15 16.143 -5.016 5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.246 -7.153 2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 15 15.143 -7.355 4.576 1.00 0.00 H new ATOM 214 N ARG A 16 12.769 -2.299 1.554 1.00 0.00 N ATOM 215 CA ARG A 16 11.625 -2.559 0.700 1.00 0.00 C ATOM 216 C ARG A 16 11.478 -1.420 -0.306 1.00 0.00 C ATOM 217 O ARG A 16 10.445 -0.766 -0.360 1.00 0.00 O ATOM 218 CB ARG A 16 10.361 -2.721 1.549 1.00 0.00 C ATOM 219 CG ARG A 16 10.115 -1.572 2.515 1.00 0.00 C ATOM 220 CD ARG A 16 9.063 -1.936 3.552 1.00 0.00 C ATOM 221 NE ARG A 16 7.785 -2.302 2.942 1.00 0.00 N ATOM 222 CZ ARG A 16 7.011 -1.450 2.274 1.00 0.00 C ATOM 223 NH1 ARG A 16 7.364 -0.179 2.150 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.875 -1.872 1.737 1.00 0.00 N ATOM 0 H ARG A 16 12.554 -1.755 2.389 1.00 0.00 H new ATOM 0 HA ARG A 16 11.776 -3.488 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.500 -2.816 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.432 -3.650 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 16 11.047 -1.310 3.016 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.792 -0.691 1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.425 -2.767 4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.913 -1.092 4.226 1.00 0.00 H new ATOM 0 HE ARG A 16 7.468 -3.267 3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.234 0.152 2.568 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.766 0.469 1.637 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.596 -2.848 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.280 -1.221 1.225 1.00 0.00 H new ATOM 238 N SER A 17 12.552 -1.186 -1.069 1.00 0.00 N ATOM 239 CA SER A 17 12.626 -0.113 -2.069 1.00 0.00 C ATOM 240 C SER A 17 11.555 -0.240 -3.147 1.00 0.00 C ATOM 241 O SER A 17 11.854 -0.428 -4.326 1.00 0.00 O ATOM 242 CB SER A 17 14.012 -0.097 -2.717 1.00 0.00 C ATOM 243 OG SER A 17 14.296 -1.334 -3.348 1.00 0.00 O ATOM 0 H SER A 17 13.405 -1.743 -1.009 1.00 0.00 H new ATOM 0 HA SER A 17 12.447 0.825 -1.544 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.065 0.709 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.768 0.110 -1.960 1.00 0.00 H new ATOM 0 HG SER A 17 13.593 -1.538 -3.999 1.00 0.00 H new ATOM 249 N LYS A 18 10.315 -0.101 -2.727 1.00 0.00 N ATOM 250 CA LYS A 18 9.173 -0.157 -3.629 1.00 0.00 C ATOM 251 C LYS A 18 8.049 0.722 -3.102 1.00 0.00 C ATOM 252 O LYS A 18 7.816 0.783 -1.897 1.00 0.00 O ATOM 253 CB LYS A 18 8.705 -1.605 -3.863 1.00 0.00 C ATOM 254 CG LYS A 18 8.592 -2.468 -2.612 1.00 0.00 C ATOM 255 CD LYS A 18 7.448 -2.032 -1.714 1.00 0.00 C ATOM 256 CE LYS A 18 6.939 -3.181 -0.856 1.00 0.00 C ATOM 257 NZ LYS A 18 8.021 -3.793 -0.038 1.00 0.00 N ATOM 0 H LYS A 18 10.065 0.054 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 18 9.482 0.230 -4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.732 -1.579 -4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.398 -2.085 -4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.447 -3.508 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.527 -2.420 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.780 -1.217 -1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.633 -1.645 -2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.149 -2.819 -0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.496 -3.943 -1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.965 -4.829 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.946 -3.472 -0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.909 -3.507 0.956 1.00 0.00 H new ATOM 271 N CYS A 19 7.368 1.427 -3.994 1.00 0.00 N ATOM 272 CA CYS A 19 6.294 2.316 -3.575 1.00 0.00 C ATOM 273 C CYS A 19 4.989 2.010 -4.299 1.00 0.00 C ATOM 274 O CYS A 19 4.957 1.871 -5.522 1.00 0.00 O ATOM 275 CB CYS A 19 6.714 3.768 -3.796 1.00 0.00 C ATOM 276 SG CYS A 19 8.268 4.198 -2.948 1.00 0.00 S ATOM 0 H CYS A 19 7.537 1.402 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 19 6.111 2.153 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.828 3.949 -4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.920 4.427 -3.444 1.00 0.00 H new ATOM 281 N GLY A 20 3.914 1.906 -3.522 1.00 0.00 N ATOM 282 CA GLY A 20 2.607 1.614 -4.082 1.00 0.00 C ATOM 283 C GLY A 20 1.527 1.548 -3.018 1.00 0.00 C ATOM 284 O GLY A 20 1.767 1.065 -1.910 1.00 0.00 O ATOM 0 H GLY A 20 3.926 2.020 -2.508 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.348 2.380 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.647 0.665 -4.616 1.00 0.00 H new ATOM 288 N MET A 21 0.338 2.043 -3.348 1.00 0.00 N ATOM 289 CA MET A 21 -0.775 2.043 -2.406 1.00 0.00 C ATOM 290 C MET A 21 -1.224 0.622 -2.072 1.00 0.00 C ATOM 291 O MET A 21 -1.535 -0.170 -2.963 1.00 0.00 O ATOM 292 CB MET A 21 -1.951 2.841 -2.976 1.00 0.00 C ATOM 293 CG MET A 21 -1.631 4.307 -3.216 1.00 0.00 C ATOM 294 SD MET A 21 -3.030 5.223 -3.891 1.00 0.00 S ATOM 295 CE MET A 21 -3.316 4.331 -5.418 1.00 0.00 C ATOM 0 H MET A 21 0.121 2.448 -4.259 1.00 0.00 H new ATOM 0 HA MET A 21 -0.431 2.514 -1.485 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.265 2.388 -3.916 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.795 2.769 -2.290 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.321 4.765 -2.277 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.787 4.383 -3.902 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.855 4.970 -6.117 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.360 4.040 -5.854 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.908 3.439 -5.213 1.00 0.00 H new ATOM 305 N CYS A 22 -1.263 0.315 -0.780 1.00 0.00 N ATOM 306 CA CYS A 22 -1.680 -1.000 -0.303 1.00 0.00 C ATOM 307 C CYS A 22 -3.160 -0.994 0.080 1.00 0.00 C ATOM 308 O CYS A 22 -3.511 -1.226 1.237 1.00 0.00 O ATOM 309 CB CYS A 22 -0.835 -1.424 0.899 1.00 0.00 C ATOM 310 SG CYS A 22 0.910 -1.786 0.511 1.00 0.00 S ATOM 0 H CYS A 22 -1.008 0.966 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.532 -1.715 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.870 -0.633 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.285 -2.309 1.348 1.00 0.00 H new ATOM 315 N CYS A 23 -4.020 -0.708 -0.892 1.00 0.00 N ATOM 316 CA CYS A 23 -5.459 -0.649 -0.648 1.00 0.00 C ATOM 317 C CYS A 23 -6.014 -1.982 -0.144 1.00 0.00 C ATOM 318 O CYS A 23 -6.584 -2.050 0.946 1.00 0.00 O ATOM 319 CB CYS A 23 -6.195 -0.241 -1.925 1.00 0.00 C ATOM 320 SG CYS A 23 -5.824 1.448 -2.499 1.00 0.00 S ATOM 0 H CYS A 23 -3.747 -0.513 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.622 0.097 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.941 -0.945 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.268 -0.326 -1.755 1.00 0.00 H new ATOM 325 N LYS A 24 -5.868 -3.032 -0.946 1.00 0.00 N ATOM 326 CA LYS A 24 -6.382 -4.350 -0.577 1.00 0.00 C ATOM 327 C LYS A 24 -5.746 -4.870 0.712 1.00 0.00 C ATOM 328 O LYS A 24 -6.451 -5.264 1.641 1.00 0.00 O ATOM 329 CB LYS A 24 -6.162 -5.348 -1.718 1.00 0.00 C ATOM 330 CG LYS A 24 -4.707 -5.498 -2.128 1.00 0.00 C ATOM 331 CD LYS A 24 -4.536 -6.527 -3.235 1.00 0.00 C ATOM 332 CE LYS A 24 -5.228 -6.092 -4.517 1.00 0.00 C ATOM 333 NZ LYS A 24 -5.058 -7.093 -5.606 1.00 0.00 N ATOM 0 H LYS A 24 -5.400 -2.998 -1.852 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.452 -4.244 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.547 -6.322 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.743 -5.030 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.323 -4.535 -2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.114 -5.793 -1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.474 -6.681 -3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.943 -7.484 -2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.290 -5.943 -4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.825 -5.132 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.544 -6.760 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.045 -7.217 -5.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.466 -8.002 -5.308 1.00 0.00 H new ATOM 347 N THR A 25 -4.416 -4.874 0.768 1.00 0.00 N ATOM 348 CA THR A 25 -3.708 -5.354 1.950 1.00 0.00 C ATOM 349 C THR A 25 -3.894 -4.403 3.126 1.00 0.00 C ATOM 350 O THR A 25 -4.168 -3.209 2.884 1.00 0.00 O ATOM 351 CB THR A 25 -2.202 -5.530 1.679 1.00 0.00 C ATOM 352 OG1 THR A 25 -1.624 -4.281 1.286 1.00 0.00 O ATOM 353 CG2 THR A 25 -1.966 -6.570 0.595 1.00 0.00 C ATOM 354 OXT THR A 25 -3.767 -4.859 4.282 1.00 0.00 O ATOM 0 H THR A 25 -3.811 -4.552 0.013 1.00 0.00 H new ATOM 0 HA THR A 25 -4.137 -6.325 2.198 1.00 0.00 H new ATOM 0 HB THR A 25 -1.728 -5.873 2.598 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.666 -4.402 1.118 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.895 -6.677 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.380 -7.527 0.913 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.454 -6.252 -0.327 1.00 0.00 H new TER 362 THR A 25