USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 17 LYS NZ :NH3+ -127:sc= 1.04 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.601 K(o=1.6,f=-4.4) USER MOD Set 2.1: A 12 ASN : amide:sc= -1.64! C(o=-0.67!,f=-5.2!) USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0.965 USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.302 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.271 USER MOD Single : A 3 LYS NZ :NH3+ -169:sc= -0.0102 (180deg=-0.202) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.236 4.873 6.239 1.00 0.00 N ATOM 2 CA GLY A 1 -4.269 3.764 6.511 1.00 0.00 C ATOM 3 C GLY A 1 -3.094 4.399 7.257 1.00 0.00 C ATOM 4 O GLY A 1 -3.170 5.585 7.518 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.147 4.659 6.693 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.859 5.764 6.622 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.375 4.969 5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.733 2.980 7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.936 3.301 5.582 1.00 0.00 H new ATOM 10 N SER A 2 -2.081 3.626 7.570 1.00 0.00 N ATOM 11 CA SER A 2 -0.879 4.153 8.300 1.00 0.00 C ATOM 12 C SER A 2 0.373 3.825 7.465 1.00 0.00 C ATOM 13 O SER A 2 0.262 3.362 6.347 1.00 0.00 O ATOM 14 CB SER A 2 -0.790 3.482 9.700 1.00 0.00 C ATOM 15 OG SER A 2 0.328 4.106 10.333 1.00 0.00 O ATOM 0 H SER A 2 -2.034 2.632 7.346 1.00 0.00 H new ATOM 0 HA SER A 2 -0.955 5.232 8.439 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.705 3.636 10.272 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.646 2.405 9.614 1.00 0.00 H new ATOM 0 HG SER A 2 0.447 3.731 11.231 1.00 0.00 H new ATOM 21 N LYS A 3 1.524 4.068 8.037 1.00 0.00 N ATOM 22 CA LYS A 3 2.826 3.807 7.349 1.00 0.00 C ATOM 23 C LYS A 3 3.744 2.876 8.185 1.00 0.00 C ATOM 24 O LYS A 3 4.914 3.144 8.384 1.00 0.00 O ATOM 25 CB LYS A 3 3.466 5.194 7.103 1.00 0.00 C ATOM 26 CG LYS A 3 4.564 5.094 6.031 1.00 0.00 C ATOM 27 CD LYS A 3 5.048 6.529 5.711 1.00 0.00 C ATOM 28 CE LYS A 3 6.002 6.489 4.516 1.00 0.00 C ATOM 29 NZ LYS A 3 7.220 5.686 4.852 1.00 0.00 N ATOM 0 H LYS A 3 1.618 4.447 8.979 1.00 0.00 H new ATOM 0 HA LYS A 3 2.675 3.279 6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.702 5.903 6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.889 5.576 8.032 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.392 4.483 6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.178 4.612 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.196 7.171 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.551 6.957 6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.497 6.054 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.291 7.503 4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.938 5.818 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.603 6.002 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.966 4.679 4.912 1.00 0.00 H new ATOM 43 N LYS A 4 3.173 1.800 8.655 1.00 0.00 N ATOM 44 CA LYS A 4 3.910 0.787 9.476 1.00 0.00 C ATOM 45 C LYS A 4 3.656 -0.568 8.790 1.00 0.00 C ATOM 46 O LYS A 4 2.754 -0.686 7.982 1.00 0.00 O ATOM 47 CB LYS A 4 3.347 0.775 10.944 1.00 0.00 C ATOM 48 CG LYS A 4 4.235 1.625 11.922 1.00 0.00 C ATOM 49 CD LYS A 4 3.743 1.421 13.398 1.00 0.00 C ATOM 50 CE LYS A 4 4.723 2.106 14.416 1.00 0.00 C ATOM 51 NZ LYS A 4 4.256 1.905 15.832 1.00 0.00 N ATOM 0 H LYS A 4 2.191 1.571 8.499 1.00 0.00 H new ATOM 0 HA LYS A 4 4.975 1.009 9.539 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.330 1.166 10.945 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.294 -0.253 11.303 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.279 1.326 11.832 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.181 2.680 11.653 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.743 1.839 13.513 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.671 0.356 13.617 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.724 1.692 14.297 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.791 3.172 14.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.920 2.367 16.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.310 2.322 15.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.214 0.887 16.043 1.00 0.00 H new ATOM 65 N PRO A 5 4.448 -1.555 9.127 1.00 0.00 N ATOM 66 CA PRO A 5 4.230 -2.960 8.678 1.00 0.00 C ATOM 67 C PRO A 5 2.959 -3.519 9.349 1.00 0.00 C ATOM 68 O PRO A 5 3.016 -4.392 10.195 1.00 0.00 O ATOM 69 CB PRO A 5 5.536 -3.661 9.079 1.00 0.00 C ATOM 70 CG PRO A 5 5.957 -2.880 10.355 1.00 0.00 C ATOM 71 CD PRO A 5 5.654 -1.411 9.987 1.00 0.00 C ATOM 0 HA PRO A 5 4.046 -3.092 7.612 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.382 -4.720 9.284 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.290 -3.594 8.295 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.390 -3.201 11.229 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.012 -3.027 10.587 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.457 -0.801 10.869 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.482 -0.944 9.455 1.00 0.00 H new ATOM 79 N VAL A 6 1.840 -2.987 8.935 1.00 0.00 N ATOM 80 CA VAL A 6 0.524 -3.413 9.490 1.00 0.00 C ATOM 81 C VAL A 6 -0.260 -4.163 8.400 1.00 0.00 C ATOM 82 O VAL A 6 -0.829 -3.561 7.511 1.00 0.00 O ATOM 83 CB VAL A 6 -0.277 -2.162 9.958 1.00 0.00 C ATOM 84 CG1 VAL A 6 -1.507 -2.582 10.727 1.00 0.00 C ATOM 85 CG2 VAL A 6 0.589 -1.304 10.847 1.00 0.00 C ATOM 0 H VAL A 6 1.783 -2.261 8.221 1.00 0.00 H new ATOM 0 HA VAL A 6 0.679 -4.072 10.345 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.579 -1.596 9.077 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.056 -1.696 11.047 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.145 -3.193 10.088 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.209 -3.160 11.602 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.024 -0.430 11.172 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.899 -1.880 11.719 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.471 -0.981 10.294 1.00 0.00 H new ATOM 95 N PRO A 7 -0.263 -5.471 8.494 1.00 0.00 N ATOM 96 CA PRO A 7 -1.066 -6.335 7.592 1.00 0.00 C ATOM 97 C PRO A 7 -2.544 -6.299 8.021 1.00 0.00 C ATOM 98 O PRO A 7 -2.938 -5.484 8.835 1.00 0.00 O ATOM 99 CB PRO A 7 -0.393 -7.713 7.726 1.00 0.00 C ATOM 100 CG PRO A 7 0.124 -7.723 9.191 1.00 0.00 C ATOM 101 CD PRO A 7 0.523 -6.259 9.488 1.00 0.00 C ATOM 0 HA PRO A 7 -1.085 -6.024 6.548 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.098 -8.524 7.544 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.422 -7.833 7.012 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.648 -8.068 9.879 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.975 -8.394 9.304 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.274 -5.976 10.511 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.595 -6.103 9.366 1.00 0.00 H new ATOM 109 N ILE A 8 -3.319 -7.190 7.454 1.00 0.00 N ATOM 110 CA ILE A 8 -4.771 -7.257 7.787 1.00 0.00 C ATOM 111 C ILE A 8 -5.164 -8.403 8.702 1.00 0.00 C ATOM 112 O ILE A 8 -5.039 -9.563 8.341 1.00 0.00 O ATOM 113 CB ILE A 8 -5.600 -7.370 6.480 1.00 0.00 C ATOM 114 CG1 ILE A 8 -5.514 -5.982 5.816 1.00 0.00 C ATOM 115 CG2 ILE A 8 -7.040 -7.789 6.690 1.00 0.00 C ATOM 116 CD1 ILE A 8 -6.560 -5.017 6.325 1.00 0.00 C ATOM 0 H ILE A 8 -3.003 -7.878 6.770 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.983 -6.337 8.331 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.189 -8.163 5.854 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.524 -5.562 5.992 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.625 -6.094 4.737 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.547 -7.843 5.727 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.068 -8.767 7.171 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.543 -7.059 7.324 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.447 -4.058 5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.553 -5.418 6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.435 -4.878 7.399 1.00 0.00 H new ATOM 128 N ILE A 9 -5.619 -8.069 9.880 1.00 0.00 N ATOM 129 CA ILE A 9 -6.043 -9.153 10.785 1.00 0.00 C ATOM 130 C ILE A 9 -7.415 -9.375 10.212 1.00 0.00 C ATOM 131 O ILE A 9 -8.118 -8.467 9.803 1.00 0.00 O ATOM 132 CB ILE A 9 -6.164 -8.671 12.237 1.00 0.00 C ATOM 133 CG1 ILE A 9 -4.865 -9.012 12.971 1.00 0.00 C ATOM 134 CG2 ILE A 9 -7.389 -9.179 12.969 1.00 0.00 C ATOM 135 CD1 ILE A 9 -4.914 -10.444 13.455 1.00 0.00 C ATOM 0 H ILE A 9 -5.711 -7.119 10.239 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.373 -10.011 10.832 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.311 -7.591 12.216 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.013 -8.872 12.306 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.725 -8.337 13.815 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.393 -8.789 13.987 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.287 -8.846 12.449 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.370 -10.268 12.998 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.988 -10.683 13.977 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.757 -10.570 14.135 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.033 -11.112 12.602 1.00 0.00 H new ATOM 147 N TYR A 10 -7.735 -10.614 10.222 1.00 0.00 N ATOM 148 CA TYR A 10 -9.033 -11.020 9.701 1.00 0.00 C ATOM 149 C TYR A 10 -9.532 -11.922 10.790 1.00 0.00 C ATOM 150 O TYR A 10 -8.860 -12.868 11.159 1.00 0.00 O ATOM 151 CB TYR A 10 -8.796 -11.745 8.402 1.00 0.00 C ATOM 152 CG TYR A 10 -10.053 -11.795 7.551 1.00 0.00 C ATOM 153 CD1 TYR A 10 -10.986 -10.769 7.538 1.00 0.00 C ATOM 154 CD2 TYR A 10 -10.253 -12.904 6.763 1.00 0.00 C ATOM 155 CE1 TYR A 10 -12.093 -10.862 6.748 1.00 0.00 C ATOM 156 CE2 TYR A 10 -11.364 -12.991 5.974 1.00 0.00 C ATOM 157 CZ TYR A 10 -12.278 -11.969 5.972 1.00 0.00 C ATOM 158 OH TYR A 10 -13.396 -12.046 5.174 1.00 0.00 O ATOM 0 H TYR A 10 -7.146 -11.370 10.573 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.743 -10.223 9.481 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.000 -11.248 7.847 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.455 -12.760 8.608 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.835 -9.895 8.155 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.531 -13.707 6.768 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.820 -10.063 6.736 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.522 -13.861 5.354 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.388 -12.892 4.680 1.00 0.00 H new ATOM 168 N CYS A 11 -10.682 -11.605 11.304 1.00 0.00 N ATOM 169 CA CYS A 11 -11.260 -12.421 12.368 1.00 0.00 C ATOM 170 C CYS A 11 -12.658 -12.804 11.967 1.00 0.00 C ATOM 171 O CYS A 11 -13.445 -11.969 11.564 1.00 0.00 O ATOM 172 CB CYS A 11 -11.299 -11.631 13.604 1.00 0.00 C ATOM 173 SG CYS A 11 -9.779 -11.058 14.389 1.00 0.00 S ATOM 0 H CYS A 11 -11.244 -10.802 11.020 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.663 -13.318 12.531 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -11.905 -10.748 13.400 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.837 -12.223 14.344 1.00 0.00 H new ATOM 178 N ASN A 12 -12.937 -14.061 12.112 1.00 0.00 N ATOM 179 CA ASN A 12 -14.278 -14.585 11.759 1.00 0.00 C ATOM 180 C ASN A 12 -15.027 -14.715 13.054 1.00 0.00 C ATOM 181 O ASN A 12 -15.244 -15.807 13.542 1.00 0.00 O ATOM 182 CB ASN A 12 -14.188 -15.953 11.092 1.00 0.00 C ATOM 183 CG ASN A 12 -15.585 -16.410 10.619 1.00 0.00 C ATOM 184 OD1 ASN A 12 -16.305 -15.769 9.874 1.00 0.00 O ATOM 185 ND2 ASN A 12 -16.050 -17.546 11.022 1.00 0.00 N ATOM 0 H ASN A 12 -12.283 -14.760 12.466 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.772 -13.915 11.055 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.506 -15.907 10.243 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.777 -16.680 11.792 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -16.971 -17.858 10.715 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.496 -18.131 11.648 1.00 0.00 H new ATOM 192 N ARG A 13 -15.380 -13.565 13.574 1.00 0.00 N ATOM 193 CA ARG A 13 -16.144 -13.487 14.860 1.00 0.00 C ATOM 194 C ARG A 13 -17.144 -14.644 14.948 1.00 0.00 C ATOM 195 O ARG A 13 -17.331 -15.233 15.992 1.00 0.00 O ATOM 196 CB ARG A 13 -16.843 -12.119 14.913 1.00 0.00 C ATOM 197 CG ARG A 13 -15.937 -11.110 15.680 1.00 0.00 C ATOM 198 CD ARG A 13 -14.477 -11.092 15.147 1.00 0.00 C ATOM 199 NE ARG A 13 -13.653 -10.334 16.140 1.00 0.00 N ATOM 200 CZ ARG A 13 -12.723 -10.951 16.809 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.078 -11.666 17.833 1.00 0.00 N ATOM 202 NH2 ARG A 13 -11.503 -10.818 16.413 1.00 0.00 N ATOM 0 H ARG A 13 -15.167 -12.660 13.154 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.476 -13.579 15.717 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -17.037 -11.757 13.903 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -17.809 -12.210 15.410 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.362 -10.110 15.597 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.930 -11.367 16.739 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.098 -12.107 15.028 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.431 -10.618 14.167 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.819 -9.339 16.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.062 -11.732 18.092 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.373 -12.162 18.378 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.291 -10.243 15.598 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.750 -11.288 16.915 1.00 0.00 H new ATOM 216 N ARG A 14 -17.741 -14.910 13.812 1.00 0.00 N ATOM 217 CA ARG A 14 -18.745 -16.005 13.657 1.00 0.00 C ATOM 218 C ARG A 14 -18.201 -17.259 14.378 1.00 0.00 C ATOM 219 O ARG A 14 -18.853 -17.815 15.237 1.00 0.00 O ATOM 220 CB ARG A 14 -18.944 -16.205 12.114 1.00 0.00 C ATOM 221 CG ARG A 14 -19.929 -15.117 11.557 1.00 0.00 C ATOM 222 CD ARG A 14 -19.448 -14.391 10.249 1.00 0.00 C ATOM 223 NE ARG A 14 -18.967 -15.367 9.216 1.00 0.00 N ATOM 224 CZ ARG A 14 -19.777 -15.820 8.297 1.00 0.00 C ATOM 225 NH1 ARG A 14 -19.965 -15.125 7.210 1.00 0.00 N ATOM 226 NH2 ARG A 14 -20.345 -16.957 8.553 1.00 0.00 N ATOM 0 H ARG A 14 -17.564 -14.390 12.952 1.00 0.00 H new ATOM 0 HA ARG A 14 -19.714 -15.783 14.103 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -17.984 -16.135 11.603 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -19.339 -17.201 11.916 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.892 -15.588 11.360 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -20.093 -14.367 12.331 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -20.267 -13.801 9.838 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.645 -13.695 10.493 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.996 -15.680 9.232 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.481 -14.236 7.083 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.596 -15.470 6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.147 -17.440 9.429 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.990 -17.369 7.878 1.00 0.00 H new ATOM 240 N THR A 15 -17.017 -17.674 14.013 1.00 0.00 N ATOM 241 CA THR A 15 -16.396 -18.874 14.656 1.00 0.00 C ATOM 242 C THR A 15 -15.184 -18.327 15.418 1.00 0.00 C ATOM 243 O THR A 15 -14.141 -18.951 15.438 1.00 0.00 O ATOM 244 CB THR A 15 -15.939 -19.874 13.573 1.00 0.00 C ATOM 245 OG1 THR A 15 -14.893 -19.229 12.853 1.00 0.00 O ATOM 246 CG2 THR A 15 -17.031 -20.057 12.549 1.00 0.00 C ATOM 0 H THR A 15 -16.448 -17.231 13.292 1.00 0.00 H new ATOM 0 HA THR A 15 -17.090 -19.401 15.311 1.00 0.00 H new ATOM 0 HB THR A 15 -15.663 -20.820 14.039 1.00 0.00 H new ATOM 0 HG1 THR A 15 -14.564 -19.826 12.149 1.00 0.00 H new ATOM 0 HG21 THR A 15 -16.701 -20.764 11.788 1.00 0.00 H new ATOM 0 HG22 THR A 15 -17.927 -20.441 13.037 1.00 0.00 H new ATOM 0 HG23 THR A 15 -17.255 -19.098 12.081 1.00 0.00 H new ATOM 254 N GLY A 16 -15.412 -17.174 15.994 1.00 0.00 N ATOM 255 CA GLY A 16 -14.423 -16.393 16.807 1.00 0.00 C ATOM 256 C GLY A 16 -13.008 -16.874 16.646 1.00 0.00 C ATOM 257 O GLY A 16 -12.363 -17.279 17.594 1.00 0.00 O ATOM 0 H GLY A 16 -16.317 -16.708 15.927 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.477 -15.343 16.521 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.702 -16.451 17.859 1.00 0.00 H new ATOM 261 N LYS A 17 -12.569 -16.806 15.420 1.00 0.00 N ATOM 262 CA LYS A 17 -11.206 -17.247 15.118 1.00 0.00 C ATOM 263 C LYS A 17 -10.586 -16.192 14.236 1.00 0.00 C ATOM 264 O LYS A 17 -11.137 -15.824 13.220 1.00 0.00 O ATOM 265 CB LYS A 17 -11.239 -18.549 14.365 1.00 0.00 C ATOM 266 CG LYS A 17 -9.844 -19.143 14.408 1.00 0.00 C ATOM 267 CD LYS A 17 -9.697 -20.153 13.275 1.00 0.00 C ATOM 268 CE LYS A 17 -8.261 -20.657 13.297 1.00 0.00 C ATOM 269 NZ LYS A 17 -7.942 -21.310 11.999 1.00 0.00 N ATOM 0 H LYS A 17 -13.105 -16.462 14.623 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.639 -17.388 16.038 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.960 -19.232 14.814 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.554 -18.387 13.334 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.097 -18.356 14.309 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.671 -19.628 15.369 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.396 -20.979 13.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.926 -19.689 12.316 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.577 -19.828 13.477 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.126 -21.365 14.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.567 -22.264 12.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.805 -21.377 11.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.230 -20.746 11.492 1.00 0.00 H new ATOM 283 N CYS A 18 -9.461 -15.732 14.661 1.00 0.00 N ATOM 284 CA CYS A 18 -8.714 -14.704 13.908 1.00 0.00 C ATOM 285 C CYS A 18 -7.437 -15.310 13.353 1.00 0.00 C ATOM 286 O CYS A 18 -6.841 -16.216 13.905 1.00 0.00 O ATOM 287 CB CYS A 18 -8.296 -13.573 14.793 1.00 0.00 C ATOM 288 SG CYS A 18 -9.488 -12.567 15.699 1.00 0.00 S ATOM 0 H CYS A 18 -9.011 -16.033 15.526 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.373 -14.341 13.119 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.613 -13.990 15.533 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.716 -12.889 14.174 1.00 0.00 H new ATOM 293 N GLN A 19 -7.081 -14.735 12.251 1.00 0.00 N ATOM 294 CA GLN A 19 -5.875 -15.114 11.487 1.00 0.00 C ATOM 295 C GLN A 19 -5.416 -13.783 10.873 1.00 0.00 C ATOM 296 O GLN A 19 -5.969 -12.726 11.125 1.00 0.00 O ATOM 297 CB GLN A 19 -6.257 -16.139 10.387 1.00 0.00 C ATOM 298 CG GLN A 19 -5.235 -17.309 10.299 1.00 0.00 C ATOM 299 CD GLN A 19 -5.406 -18.296 11.470 1.00 0.00 C ATOM 300 OE1 GLN A 19 -6.143 -19.267 11.425 1.00 0.00 O ATOM 301 NE2 GLN A 19 -4.740 -18.095 12.566 1.00 0.00 N ATOM 0 H GLN A 19 -7.610 -13.973 11.826 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.098 -15.585 12.089 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.249 -16.540 10.594 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.312 -15.633 9.423 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.365 -17.837 9.354 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.221 -16.909 10.304 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.113 -17.294 12.642 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.843 -18.738 13.351 1.00 0.00 H new ATOM 310 N ARG A 20 -4.407 -13.880 10.067 1.00 0.00 N ATOM 311 CA ARG A 20 -3.810 -12.766 9.371 1.00 0.00 C ATOM 312 C ARG A 20 -4.346 -13.172 8.005 1.00 0.00 C ATOM 313 O ARG A 20 -4.092 -14.294 7.606 1.00 0.00 O ATOM 314 CB ARG A 20 -2.303 -12.879 9.471 1.00 0.00 C ATOM 315 CG ARG A 20 -1.853 -13.453 10.860 1.00 0.00 C ATOM 316 CD ARG A 20 -2.297 -12.533 12.033 1.00 0.00 C ATOM 317 NE ARG A 20 -1.315 -11.403 12.130 1.00 0.00 N ATOM 318 CZ ARG A 20 -0.536 -11.310 13.173 1.00 0.00 C ATOM 319 NH1 ARG A 20 -0.009 -12.422 13.592 1.00 0.00 N ATOM 320 NH2 ARG A 20 -0.322 -10.151 13.734 1.00 0.00 N ATOM 0 H ARG A 20 -3.952 -14.770 9.862 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.020 -11.745 9.691 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.933 -13.524 8.674 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.854 -11.897 9.321 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.277 -14.448 10.997 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.769 -13.563 10.874 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.303 -12.151 11.858 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.327 -13.094 12.967 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.256 -10.710 11.384 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.214 -13.297 13.110 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.610 -12.419 14.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.764 -9.313 13.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.288 -10.084 14.549 1.00 0.00 H new ATOM 334 N MET A 21 -5.030 -12.260 7.381 1.00 0.00 N ATOM 335 CA MET A 21 -5.659 -12.460 6.043 1.00 0.00 C ATOM 336 C MET A 21 -6.887 -13.390 6.210 1.00 0.00 C ATOM 337 O MET A 21 -7.047 -13.968 7.278 1.00 0.00 O ATOM 338 CB MET A 21 -4.668 -13.107 5.052 1.00 0.00 C ATOM 339 CG MET A 21 -3.424 -12.217 4.859 1.00 0.00 C ATOM 340 SD MET A 21 -2.235 -12.713 3.584 1.00 0.00 S ATOM 341 CE MET A 21 -3.036 -11.909 2.171 1.00 0.00 C ATOM 342 OXT MET A 21 -7.612 -13.475 5.237 1.00 0.00 O ATOM 0 H MET A 21 -5.188 -11.329 7.766 1.00 0.00 H new ATOM 0 HA MET A 21 -5.956 -11.490 5.646 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.365 -14.087 5.421 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.159 -13.266 4.092 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.764 -11.208 4.628 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.896 -12.165 5.811 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.454 -12.095 1.269 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.040 -12.313 2.044 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.096 -10.835 2.349 1.00 0.00 H new TER 352 MET A 21