USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 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 13 THR OG1 : rot 180:sc= -0.0816 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0294 USER MOD Single : A 21 LYS NZ :NH3+ 126:sc= -0.16 (180deg=-0.867) USER MOD Single : A 23 ASN : amide:sc= -9.68! C(o=-9.7!,f=-9.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 103:sc= 1.23 USER MOD Single : A 29 SER OG : rot -30:sc= 0.618 USER MOD Single : A 30 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.013) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.423 X(o=-0.42,f=-0.38) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.601 -2.012 -3.353 1.00 0.00 N ATOM 122 CA PRO A 8 -7.133 -2.275 -3.276 1.00 0.00 C ATOM 123 C PRO A 8 -6.580 -2.805 -4.592 1.00 0.00 C ATOM 124 O PRO A 8 -7.332 -3.200 -5.483 1.00 0.00 O ATOM 125 CB PRO A 8 -7.006 -3.320 -2.159 1.00 0.00 C ATOM 126 CG PRO A 8 -8.332 -3.997 -2.108 1.00 0.00 C ATOM 127 CD PRO A 8 -9.364 -2.955 -2.517 1.00 0.00 C ATOM 0 HA PRO A 8 -6.562 -1.368 -3.076 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.208 -4.031 -2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.766 -2.850 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.357 -4.853 -2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.537 -4.374 -1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.188 -3.404 -3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.797 -2.459 -1.648 1.00 0.00 H new ATOM 135 N LEU A 9 -5.253 -2.805 -4.713 1.00 0.00 N ATOM 136 CA LEU A 9 -4.607 -3.289 -5.932 1.00 0.00 C ATOM 137 C LEU A 9 -3.409 -4.160 -5.591 1.00 0.00 C ATOM 138 O LEU A 9 -2.437 -3.694 -5.001 1.00 0.00 O ATOM 139 CB LEU A 9 -4.144 -2.095 -6.774 1.00 0.00 C ATOM 140 CG LEU A 9 -3.955 -2.527 -8.240 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.614 -1.306 -9.097 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.829 -3.573 -8.356 1.00 0.00 C ATOM 0 H LEU A 9 -4.611 -2.479 -3.991 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.326 -3.884 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.878 -1.291 -6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.208 -1.702 -6.378 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.884 -2.974 -8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.481 -1.615 -10.134 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.425 -0.581 -9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.693 -0.852 -8.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.711 -3.866 -9.399 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.895 -3.145 -7.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.084 -4.449 -7.760 1.00 0.00 H new ATOM 154 N LEU A 10 -3.475 -5.425 -5.983 1.00 0.00 N ATOM 155 CA LEU A 10 -2.380 -6.351 -5.728 1.00 0.00 C ATOM 156 C LEU A 10 -1.444 -6.366 -6.922 1.00 0.00 C ATOM 157 O LEU A 10 -1.885 -6.467 -8.066 1.00 0.00 O ATOM 158 CB LEU A 10 -2.929 -7.754 -5.464 1.00 0.00 C ATOM 159 CG LEU A 10 -1.809 -8.686 -4.927 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.411 -9.742 -4.001 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.078 -9.391 -6.081 1.00 0.00 C ATOM 0 H LEU A 10 -4.270 -5.832 -6.476 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.828 -6.025 -4.846 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.744 -7.702 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.344 -8.167 -6.383 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.094 -8.072 -4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.620 -10.392 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.904 -9.251 -3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.140 -10.336 -4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.299 -10.037 -5.677 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.789 -9.991 -6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.627 -8.645 -6.736 1.00 0.00 H new ATOM 173 N ILE A 11 -0.143 -6.248 -6.650 1.00 0.00 N ATOM 174 CA ILE A 11 0.863 -6.233 -7.719 1.00 0.00 C ATOM 175 C ILE A 11 1.604 -7.569 -7.803 1.00 0.00 C ATOM 176 O ILE A 11 1.935 -8.039 -8.891 1.00 0.00 O ATOM 177 CB ILE A 11 1.858 -5.097 -7.468 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.265 -5.094 -5.990 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.215 -3.756 -7.820 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.451 -4.144 -5.783 1.00 0.00 C ATOM 0 H ILE A 11 0.239 -6.162 -5.708 1.00 0.00 H new ATOM 0 HA ILE A 11 0.353 -6.073 -8.669 1.00 0.00 H new ATOM 0 HB ILE A 11 2.739 -5.247 -8.092 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.424 -4.781 -5.372 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.535 -6.102 -5.675 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.928 -2.952 -7.639 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.927 -3.756 -8.871 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.331 -3.603 -7.201 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.738 -4.144 -4.731 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.294 -4.477 -6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.165 -3.135 -6.081 1.00 0.00 H new ATOM 192 N GLY A 12 1.856 -8.174 -6.650 1.00 0.00 N ATOM 193 CA GLY A 12 2.553 -9.452 -6.607 1.00 0.00 C ATOM 194 C GLY A 12 2.656 -9.958 -5.181 1.00 0.00 C ATOM 195 O GLY A 12 1.655 -10.044 -4.468 1.00 0.00 O ATOM 0 H GLY A 12 1.590 -7.803 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.024 -10.182 -7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.551 -9.342 -7.032 1.00 0.00 H new ATOM 199 N THR A 13 3.879 -10.293 -4.765 1.00 0.00 N ATOM 200 CA THR A 13 4.115 -10.796 -3.412 1.00 0.00 C ATOM 201 C THR A 13 5.217 -9.999 -2.733 1.00 0.00 C ATOM 202 O THR A 13 6.078 -9.420 -3.396 1.00 0.00 O ATOM 203 CB THR A 13 4.507 -12.274 -3.463 1.00 0.00 C ATOM 204 OG1 THR A 13 5.739 -12.415 -4.153 1.00 0.00 O ATOM 205 CG2 THR A 13 3.421 -13.066 -4.191 1.00 0.00 C ATOM 0 H THR A 13 4.717 -10.225 -5.343 1.00 0.00 H new ATOM 0 HA THR A 13 3.195 -10.686 -2.838 1.00 0.00 H new ATOM 0 HB THR A 13 4.615 -12.655 -2.447 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.990 -13.362 -4.184 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.701 -14.119 -4.227 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.475 -12.960 -3.660 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.311 -12.685 -5.206 1.00 0.00 H new ATOM 213 N CYS A 14 5.184 -9.969 -1.407 1.00 0.00 N ATOM 214 CA CYS A 14 6.186 -9.232 -0.650 1.00 0.00 C ATOM 215 C CYS A 14 7.559 -9.870 -0.819 1.00 0.00 C ATOM 216 O CYS A 14 8.522 -9.473 -0.165 1.00 0.00 O ATOM 217 CB CYS A 14 5.808 -9.213 0.832 1.00 0.00 C ATOM 218 SG CYS A 14 6.679 -7.863 1.663 1.00 0.00 S ATOM 0 H CYS A 14 4.481 -10.442 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 14 6.224 -8.211 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.731 -9.086 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.066 -10.165 1.296 1.00 0.00 H new ATOM 223 N ILE A 15 7.646 -10.865 -1.703 1.00 0.00 N ATOM 224 CA ILE A 15 8.909 -11.549 -1.943 1.00 0.00 C ATOM 225 C ILE A 15 9.715 -10.806 -2.998 1.00 0.00 C ATOM 226 O ILE A 15 10.931 -10.659 -2.876 1.00 0.00 O ATOM 227 CB ILE A 15 8.645 -12.984 -2.402 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.989 -13.767 -1.261 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.969 -13.652 -2.776 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.472 -15.104 -1.793 1.00 0.00 C ATOM 0 H ILE A 15 6.863 -11.210 -2.258 1.00 0.00 H new ATOM 0 HA ILE A 15 9.480 -11.571 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 15 7.984 -12.973 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.709 -13.936 -0.460 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.168 -13.191 -0.835 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.781 -14.675 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.443 -13.094 -3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.628 -13.664 -1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.005 -15.662 -0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.739 -14.924 -2.579 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.304 -15.680 -2.198 1.00 0.00 H new ATOM 242 N GLU A 16 9.023 -10.337 -4.036 1.00 0.00 N ATOM 243 CA GLU A 16 9.671 -9.602 -5.124 1.00 0.00 C ATOM 244 C GLU A 16 9.431 -8.105 -4.989 1.00 0.00 C ATOM 245 O GLU A 16 9.985 -7.307 -5.747 1.00 0.00 O ATOM 246 CB GLU A 16 9.148 -10.091 -6.468 1.00 0.00 C ATOM 247 CG GLU A 16 7.629 -10.180 -6.424 1.00 0.00 C ATOM 248 CD GLU A 16 7.078 -10.362 -7.835 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.855 -10.262 -8.771 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.891 -10.612 -7.956 1.00 0.00 O ATOM 0 H GLU A 16 8.016 -10.452 -4.147 1.00 0.00 H new ATOM 0 HA GLU A 16 10.744 -9.784 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.460 -9.410 -7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.573 -11.067 -6.701 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.323 -11.015 -5.794 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.216 -9.276 -5.977 1.00 0.00 H new ATOM 257 N PHE A 17 8.608 -7.725 -4.013 1.00 0.00 N ATOM 258 CA PHE A 17 8.297 -6.315 -3.766 1.00 0.00 C ATOM 259 C PHE A 17 8.635 -5.927 -2.324 1.00 0.00 C ATOM 260 O PHE A 17 7.749 -5.848 -1.470 1.00 0.00 O ATOM 261 CB PHE A 17 6.813 -6.065 -4.028 1.00 0.00 C ATOM 262 CG PHE A 17 6.570 -6.054 -5.520 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.093 -5.018 -6.298 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.846 -7.082 -6.123 1.00 0.00 C ATOM 265 CE1 PHE A 17 6.889 -5.007 -7.679 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.641 -7.074 -7.505 1.00 0.00 C ATOM 267 CZ PHE A 17 6.163 -6.037 -8.286 1.00 0.00 C ATOM 0 H PHE A 17 8.143 -8.374 -3.378 1.00 0.00 H new ATOM 0 HA PHE A 17 8.899 -5.705 -4.439 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.211 -6.841 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.509 -5.114 -3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.656 -4.224 -5.830 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.444 -7.884 -5.522 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.291 -4.204 -8.278 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.079 -7.870 -7.971 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.006 -6.032 -9.354 1.00 0.00 H new ATOM 277 N PRO A 18 9.892 -5.674 -2.045 1.00 0.00 N ATOM 278 CA PRO A 18 10.357 -5.267 -0.684 1.00 0.00 C ATOM 279 C PRO A 18 9.491 -4.154 -0.096 1.00 0.00 C ATOM 280 O PRO A 18 8.690 -3.562 -0.795 1.00 0.00 O ATOM 281 CB PRO A 18 11.795 -4.788 -0.921 1.00 0.00 C ATOM 282 CG PRO A 18 12.256 -5.524 -2.140 1.00 0.00 C ATOM 283 CD PRO A 18 11.011 -5.755 -3.004 1.00 0.00 C ATOM 0 HA PRO A 18 10.294 -6.082 0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.831 -3.709 -1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.430 -5.009 -0.063 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.004 -4.946 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.721 -6.472 -1.869 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.922 -5.001 -3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.043 -6.725 -3.499 1.00 0.00 H new ATOM 291 N THR A 19 9.652 -3.882 1.192 1.00 0.00 N ATOM 292 CA THR A 19 8.846 -2.850 1.842 1.00 0.00 C ATOM 293 C THR A 19 8.856 -1.543 1.047 1.00 0.00 C ATOM 294 O THR A 19 7.804 -0.992 0.725 1.00 0.00 O ATOM 295 CB THR A 19 9.407 -2.588 3.239 1.00 0.00 C ATOM 296 OG1 THR A 19 9.644 -3.826 3.890 1.00 0.00 O ATOM 297 CG2 THR A 19 8.404 -1.768 4.050 1.00 0.00 C ATOM 0 H THR A 19 10.321 -4.351 1.802 1.00 0.00 H new ATOM 0 HA THR A 19 7.817 -3.206 1.898 1.00 0.00 H new ATOM 0 HB THR A 19 10.342 -2.034 3.157 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.006 -3.661 4.786 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.806 -1.583 5.046 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.222 -0.817 3.549 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.467 -2.319 4.134 1.00 0.00 H new ATOM 305 N GLU A 20 10.052 -1.057 0.737 1.00 0.00 N ATOM 306 CA GLU A 20 10.197 0.187 -0.021 1.00 0.00 C ATOM 307 C GLU A 20 9.570 0.061 -1.410 1.00 0.00 C ATOM 308 O GLU A 20 8.707 0.851 -1.779 1.00 0.00 O ATOM 309 CB GLU A 20 11.694 0.555 -0.156 1.00 0.00 C ATOM 310 CG GLU A 20 12.547 -0.719 -0.091 1.00 0.00 C ATOM 311 CD GLU A 20 12.807 -1.110 1.362 1.00 0.00 C ATOM 312 OE1 GLU A 20 13.105 -0.225 2.149 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.699 -2.285 1.668 1.00 0.00 O ATOM 0 H GLU A 20 10.933 -1.500 0.996 1.00 0.00 H new ATOM 0 HA GLU A 20 9.676 0.976 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.868 1.073 -1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.984 1.239 0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.038 -1.532 -0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.494 -0.557 -0.606 1.00 0.00 H new ATOM 320 N LYS A 21 10.025 -0.922 -2.181 1.00 0.00 N ATOM 321 CA LYS A 21 9.524 -1.104 -3.531 1.00 0.00 C ATOM 322 C LYS A 21 8.014 -1.273 -3.525 1.00 0.00 C ATOM 323 O LYS A 21 7.309 -0.692 -4.344 1.00 0.00 O ATOM 324 CB LYS A 21 10.194 -2.348 -4.153 1.00 0.00 C ATOM 325 CG LYS A 21 10.836 -1.994 -5.501 1.00 0.00 C ATOM 326 CD LYS A 21 11.664 -3.176 -6.024 1.00 0.00 C ATOM 327 CE LYS A 21 10.759 -4.183 -6.723 1.00 0.00 C ATOM 328 NZ LYS A 21 10.197 -3.563 -7.957 1.00 0.00 N ATOM 0 H LYS A 21 10.734 -1.597 -1.894 1.00 0.00 H new ATOM 0 HA LYS A 21 9.763 -0.221 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.952 -2.738 -3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.454 -3.136 -4.292 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.062 -1.736 -6.223 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.473 -1.117 -5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.425 -2.818 -6.717 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.186 -3.658 -5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.322 -5.081 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.953 -4.490 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.399 -4.173 -8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.168 -3.453 -7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.631 -2.630 -8.105 1.00 0.00 H new ATOM 342 N CYS A 22 7.533 -2.089 -2.615 1.00 0.00 N ATOM 343 CA CYS A 22 6.114 -2.345 -2.530 1.00 0.00 C ATOM 344 C CYS A 22 5.322 -1.046 -2.567 1.00 0.00 C ATOM 345 O CYS A 22 4.575 -0.789 -3.511 1.00 0.00 O ATOM 346 CB CYS A 22 5.802 -3.099 -1.240 1.00 0.00 C ATOM 347 SG CYS A 22 4.138 -3.793 -1.307 1.00 0.00 S ATOM 0 H CYS A 22 8.100 -2.584 -1.927 1.00 0.00 H new ATOM 0 HA CYS A 22 5.824 -2.950 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.530 -3.896 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.888 -2.426 -0.387 1.00 0.00 H new ATOM 352 N ASN A 23 5.494 -0.229 -1.536 1.00 0.00 N ATOM 353 CA ASN A 23 4.785 1.036 -1.463 1.00 0.00 C ATOM 354 C ASN A 23 5.187 1.934 -2.620 1.00 0.00 C ATOM 355 O ASN A 23 4.342 2.393 -3.373 1.00 0.00 O ATOM 356 CB ASN A 23 5.104 1.730 -0.137 1.00 0.00 C ATOM 357 CG ASN A 23 6.582 2.060 -0.076 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.365 1.300 0.484 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.012 3.158 -0.609 1.00 0.00 N ATOM 0 H ASN A 23 6.112 -0.419 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 23 3.714 0.843 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.514 2.641 -0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.831 1.084 0.698 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.004 3.393 -0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.359 3.789 -1.074 1.00 0.00 H new ATOM 366 N LYS A 24 6.479 2.169 -2.777 1.00 0.00 N ATOM 367 CA LYS A 24 6.950 3.025 -3.858 1.00 0.00 C ATOM 368 C LYS A 24 6.241 2.691 -5.161 1.00 0.00 C ATOM 369 O LYS A 24 5.825 3.583 -5.903 1.00 0.00 O ATOM 370 CB LYS A 24 8.455 2.834 -4.039 1.00 0.00 C ATOM 371 CG LYS A 24 9.219 3.610 -2.969 1.00 0.00 C ATOM 372 CD LYS A 24 10.737 3.475 -3.191 1.00 0.00 C ATOM 373 CE LYS A 24 11.208 4.495 -4.234 1.00 0.00 C ATOM 374 NZ LYS A 24 12.691 4.428 -4.361 1.00 0.00 N ATOM 0 H LYS A 24 7.213 1.787 -2.181 1.00 0.00 H new ATOM 0 HA LYS A 24 6.733 4.061 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.704 1.775 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.755 3.175 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.933 4.661 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.955 3.235 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.266 3.633 -2.251 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.976 2.465 -3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.740 4.289 -5.197 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.903 5.499 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.010 5.120 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.128 4.645 -3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.971 3.472 -4.661 1.00 0.00 H new ATOM 388 N THR A 25 6.112 1.410 -5.433 1.00 0.00 N ATOM 389 CA THR A 25 5.461 0.969 -6.649 1.00 0.00 C ATOM 390 C THR A 25 3.996 1.391 -6.635 1.00 0.00 C ATOM 391 O THR A 25 3.433 1.794 -7.653 1.00 0.00 O ATOM 392 CB THR A 25 5.564 -0.549 -6.796 1.00 0.00 C ATOM 393 OG1 THR A 25 6.931 -0.926 -6.874 1.00 0.00 O ATOM 394 CG2 THR A 25 4.836 -1.001 -8.069 1.00 0.00 C ATOM 0 H THR A 25 6.448 0.658 -4.831 1.00 0.00 H new ATOM 0 HA THR A 25 5.962 1.434 -7.498 1.00 0.00 H new ATOM 0 HB THR A 25 5.102 -1.024 -5.931 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.218 -1.295 -6.013 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.913 -2.084 -8.167 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.786 -0.716 -8.008 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.291 -0.524 -8.937 1.00 0.00 H new ATOM 402 N CYS A 26 3.381 1.282 -5.466 1.00 0.00 N ATOM 403 CA CYS A 26 1.980 1.646 -5.322 1.00 0.00 C ATOM 404 C CYS A 26 1.792 3.154 -5.500 1.00 0.00 C ATOM 405 O CYS A 26 0.768 3.613 -6.000 1.00 0.00 O ATOM 406 CB CYS A 26 1.477 1.227 -3.938 1.00 0.00 C ATOM 407 SG CYS A 26 1.240 -0.563 -3.857 1.00 0.00 S ATOM 0 H CYS A 26 3.826 0.948 -4.611 1.00 0.00 H new ATOM 0 HA CYS A 26 1.408 1.129 -6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.192 1.539 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.537 1.733 -3.719 1.00 0.00 H new ATOM 412 N ILE A 27 2.792 3.918 -5.089 1.00 0.00 N ATOM 413 CA ILE A 27 2.729 5.371 -5.192 1.00 0.00 C ATOM 414 C ILE A 27 2.641 5.798 -6.646 1.00 0.00 C ATOM 415 O ILE A 27 1.868 6.690 -6.997 1.00 0.00 O ATOM 416 CB ILE A 27 3.981 5.990 -4.560 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.125 5.505 -3.102 1.00 0.00 C ATOM 418 CG2 ILE A 27 3.886 7.526 -4.615 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.375 6.418 -2.139 1.00 0.00 C ATOM 0 H ILE A 27 3.656 3.559 -4.682 1.00 0.00 H new ATOM 0 HA ILE A 27 1.840 5.716 -4.665 1.00 0.00 H new ATOM 0 HB ILE A 27 4.863 5.676 -5.118 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.742 4.488 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.180 5.473 -2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.778 7.962 -4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.809 7.849 -5.653 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.004 7.856 -4.066 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.496 6.050 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.776 7.429 -2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.316 6.429 -2.398 1.00 0.00 H new ATOM 431 N GLU A 28 3.449 5.166 -7.481 1.00 0.00 N ATOM 432 CA GLU A 28 3.470 5.507 -8.893 1.00 0.00 C ATOM 433 C GLU A 28 2.130 5.163 -9.545 1.00 0.00 C ATOM 434 O GLU A 28 1.663 5.865 -10.443 1.00 0.00 O ATOM 435 CB GLU A 28 4.620 4.763 -9.621 1.00 0.00 C ATOM 436 CG GLU A 28 5.570 4.168 -8.591 1.00 0.00 C ATOM 437 CD GLU A 28 6.836 3.663 -9.269 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.727 2.774 -10.098 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.898 4.170 -8.946 1.00 0.00 O ATOM 0 H GLU A 28 4.092 4.422 -7.210 1.00 0.00 H new ATOM 0 HA GLU A 28 3.640 6.580 -8.980 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.214 3.975 -10.255 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.158 5.451 -10.273 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.825 4.920 -7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.080 3.349 -8.065 1.00 0.00 H new ATOM 446 N SER A 29 1.530 4.073 -9.089 1.00 0.00 N ATOM 447 CA SER A 29 0.258 3.631 -9.637 1.00 0.00 C ATOM 448 C SER A 29 -0.841 4.622 -9.294 1.00 0.00 C ATOM 449 O SER A 29 -1.982 4.456 -9.718 1.00 0.00 O ATOM 450 CB SER A 29 -0.109 2.259 -9.076 1.00 0.00 C ATOM 451 OG SER A 29 -0.409 2.384 -7.693 1.00 0.00 O ATOM 0 H SER A 29 1.902 3.482 -8.345 1.00 0.00 H new ATOM 0 HA SER A 29 0.357 3.566 -10.721 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.967 1.852 -9.611 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.716 1.562 -9.220 1.00 0.00 H new ATOM 0 HG SER A 29 0.115 3.118 -7.310 1.00 0.00 H new ATOM 457 N ASN A 30 -0.486 5.648 -8.520 1.00 0.00 N ATOM 458 CA ASN A 30 -1.447 6.677 -8.111 1.00 0.00 C ATOM 459 C ASN A 30 -2.291 6.193 -6.934 1.00 0.00 C ATOM 460 O ASN A 30 -3.482 6.489 -6.850 1.00 0.00 O ATOM 461 CB ASN A 30 -2.374 7.041 -9.288 1.00 0.00 C ATOM 462 CG ASN A 30 -2.910 8.457 -9.120 1.00 0.00 C ATOM 463 OD1 ASN A 30 -4.101 8.649 -8.877 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.094 9.465 -9.239 1.00 0.00 N ATOM 0 H ASN A 30 0.459 5.790 -8.163 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.885 7.559 -7.805 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.828 6.961 -10.228 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.203 6.335 -9.339 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.441 10.418 -9.131 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.108 9.302 -9.440 1.00 0.00 H new ATOM 471 N PHE A 31 -1.664 5.448 -6.026 1.00 0.00 N ATOM 472 CA PHE A 31 -2.355 4.916 -4.850 1.00 0.00 C ATOM 473 C PHE A 31 -1.708 5.447 -3.579 1.00 0.00 C ATOM 474 O PHE A 31 -0.567 5.910 -3.594 1.00 0.00 O ATOM 475 CB PHE A 31 -2.296 3.377 -4.856 1.00 0.00 C ATOM 476 CG PHE A 31 -3.347 2.825 -5.797 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.264 3.090 -7.164 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.408 2.057 -5.301 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.237 2.595 -8.038 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.380 1.559 -6.173 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.296 1.829 -7.543 1.00 0.00 C ATOM 0 H PHE A 31 -0.677 5.198 -6.081 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.397 5.236 -4.881 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.306 3.043 -5.167 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.460 2.994 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.445 3.680 -7.549 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.475 1.849 -4.243 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.170 2.805 -9.095 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.196 0.965 -5.789 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.048 1.446 -8.217 1.00 0.00 H new ATOM 491 N ALA A 32 -2.449 5.378 -2.481 1.00 0.00 N ATOM 492 CA ALA A 32 -1.950 5.855 -1.197 1.00 0.00 C ATOM 493 C ALA A 32 -0.830 4.954 -0.689 1.00 0.00 C ATOM 494 O ALA A 32 -0.616 4.837 0.518 1.00 0.00 O ATOM 495 CB ALA A 32 -3.084 5.881 -0.171 1.00 0.00 C ATOM 0 H ALA A 32 -3.395 4.998 -2.453 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.559 6.863 -1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.702 6.239 0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.874 6.547 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.486 4.875 -0.048 1.00 0.00 H new ATOM 501 N GLY A 33 -0.117 4.324 -1.617 1.00 0.00 N ATOM 502 CA GLY A 33 0.982 3.438 -1.267 1.00 0.00 C ATOM 503 C GLY A 33 0.476 2.025 -1.014 1.00 0.00 C ATOM 504 O GLY A 33 -0.692 1.729 -1.251 1.00 0.00 O ATOM 0 H GLY A 33 -0.283 4.413 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.717 3.427 -2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.488 3.813 -0.377 1.00 0.00 H new ATOM 508 N GLY A 34 1.363 1.153 -0.544 1.00 0.00 N ATOM 509 CA GLY A 34 1.000 -0.233 -0.274 1.00 0.00 C ATOM 510 C GLY A 34 1.906 -0.829 0.794 1.00 0.00 C ATOM 511 O GLY A 34 2.856 -0.188 1.245 1.00 0.00 O ATOM 0 H GLY A 34 2.336 1.382 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.039 -0.285 0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.075 -0.819 -1.190 1.00 0.00 H new ATOM 515 N LYS A 35 1.597 -2.052 1.204 1.00 0.00 N ATOM 516 CA LYS A 35 2.382 -2.727 2.232 1.00 0.00 C ATOM 517 C LYS A 35 2.234 -4.239 2.110 1.00 0.00 C ATOM 518 O LYS A 35 1.540 -4.734 1.225 1.00 0.00 O ATOM 519 CB LYS A 35 1.908 -2.268 3.614 1.00 0.00 C ATOM 520 CG LYS A 35 0.535 -2.905 3.946 1.00 0.00 C ATOM 521 CD LYS A 35 -0.292 -1.949 4.795 1.00 0.00 C ATOM 522 CE LYS A 35 0.447 -1.658 6.103 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.483 -1.004 7.065 1.00 0.00 N ATOM 0 H LYS A 35 0.813 -2.596 0.844 1.00 0.00 H new ATOM 0 HA LYS A 35 3.433 -2.471 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.641 -2.550 4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.828 -1.181 3.637 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.002 -3.140 3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.680 -3.845 4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.468 -1.021 4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.269 -2.385 5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.834 -2.584 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.304 -1.012 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.019 -0.806 7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.832 -0.112 6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.287 -1.636 7.255 1.00 0.00 H new ATOM 537 N CYS A 36 2.885 -4.969 3.014 1.00 0.00 N ATOM 538 CA CYS A 36 2.813 -6.430 3.014 1.00 0.00 C ATOM 539 C CYS A 36 1.918 -6.913 4.147 1.00 0.00 C ATOM 540 O CYS A 36 2.104 -6.534 5.303 1.00 0.00 O ATOM 541 CB CYS A 36 4.214 -7.013 3.191 1.00 0.00 C ATOM 542 SG CYS A 36 5.280 -6.419 1.856 1.00 0.00 S ATOM 0 H CYS A 36 3.466 -4.575 3.754 1.00 0.00 H new ATOM 0 HA CYS A 36 2.395 -6.761 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.624 -6.719 4.157 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.171 -8.102 3.181 1.00 0.00 H new ATOM 547 N VAL A 37 0.944 -7.755 3.809 1.00 0.00 N ATOM 548 CA VAL A 37 0.017 -8.294 4.803 1.00 0.00 C ATOM 549 C VAL A 37 -0.178 -9.786 4.581 1.00 0.00 C ATOM 550 O VAL A 37 0.108 -10.303 3.503 1.00 0.00 O ATOM 551 CB VAL A 37 -1.332 -7.584 4.700 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.140 -6.084 4.938 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.928 -7.812 3.306 1.00 0.00 C ATOM 0 H VAL A 37 0.776 -8.079 2.856 1.00 0.00 H new ATOM 0 HA VAL A 37 0.436 -8.130 5.796 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.011 -7.986 5.452 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.103 -5.578 4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.721 -5.924 5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.460 -5.681 4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.890 -7.305 3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.250 -7.413 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.068 -8.880 3.140 1.00 0.00 H new ATOM 563 N HIS A 38 -0.672 -10.475 5.611 1.00 0.00 N ATOM 564 CA HIS A 38 -0.909 -11.919 5.532 1.00 0.00 C ATOM 565 C HIS A 38 -2.401 -12.207 5.492 1.00 0.00 C ATOM 566 O HIS A 38 -3.215 -11.393 5.927 1.00 0.00 O ATOM 567 CB HIS A 38 -0.278 -12.622 6.742 1.00 0.00 C ATOM 568 CG HIS A 38 -0.416 -11.742 7.955 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.567 -11.724 8.728 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.443 -10.846 8.543 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.373 -10.845 9.727 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.163 -10.280 9.662 1.00 0.00 N ATOM 0 H HIS A 38 -0.916 -10.058 6.509 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.451 -12.298 4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.767 -13.581 6.916 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.774 -12.831 6.548 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.438 -10.615 8.191 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.105 -10.623 10.489 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.231 -9.584 10.295 1.00 0.00 H new ATOM 580 N ILE A 39 -2.754 -13.374 4.962 1.00 0.00 N ATOM 581 CA ILE A 39 -4.156 -13.772 4.858 1.00 0.00 C ATOM 582 C ILE A 39 -4.489 -14.814 5.914 1.00 0.00 C ATOM 583 O ILE A 39 -3.868 -15.878 5.976 1.00 0.00 O ATOM 584 CB ILE A 39 -4.427 -14.354 3.474 1.00 0.00 C ATOM 585 CG1 ILE A 39 -3.933 -13.379 2.397 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.930 -14.592 3.298 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.531 -11.982 2.616 1.00 0.00 C ATOM 0 H ILE A 39 -2.092 -14.060 4.599 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.780 -12.892 5.015 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.897 -15.301 3.375 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.845 -13.322 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.210 -13.748 1.410 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.119 -15.008 2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.279 -15.291 4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.463 -13.647 3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.168 -11.306 1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.618 -12.040 2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.231 -11.607 3.595 1.00 0.00 H new ATOM 599 N GLY A 40 -5.477 -14.498 6.746 1.00 0.00 N ATOM 600 CA GLY A 40 -5.895 -15.405 7.806 1.00 0.00 C ATOM 601 C GLY A 40 -4.689 -16.064 8.465 1.00 0.00 C ATOM 602 O GLY A 40 -4.067 -15.490 9.358 1.00 0.00 O ATOM 0 H GLY A 40 -6.001 -13.624 6.706 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.469 -14.857 8.554 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.554 -16.170 7.396 1.00 0.00 H new ATOM 606 N GLN A 41 -4.365 -17.275 8.017 1.00 0.00 N ATOM 607 CA GLN A 41 -3.227 -18.015 8.568 1.00 0.00 C ATOM 608 C GLN A 41 -2.463 -18.727 7.456 1.00 0.00 C ATOM 609 O GLN A 41 -1.873 -19.786 7.677 1.00 0.00 O ATOM 610 CB GLN A 41 -3.722 -19.041 9.588 1.00 0.00 C ATOM 611 CG GLN A 41 -4.292 -18.313 10.807 1.00 0.00 C ATOM 612 CD GLN A 41 -4.853 -19.322 11.802 1.00 0.00 C ATOM 613 OE1 GLN A 41 -5.522 -20.277 11.408 1.00 0.00 O ATOM 614 NE2 GLN A 41 -4.619 -19.166 13.076 1.00 0.00 N ATOM 0 H GLN A 41 -4.870 -17.764 7.278 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.557 -17.308 9.057 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.486 -19.676 9.140 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.903 -19.693 9.891 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.513 -17.717 11.282 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.076 -17.623 10.495 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.064 -18.374 13.399 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.991 -19.837 13.749 1.00 0.00 H new ATOM 623 N SER A 42 -2.475 -18.142 6.261 1.00 0.00 N ATOM 624 CA SER A 42 -1.779 -18.732 5.120 1.00 0.00 C ATOM 625 C SER A 42 -0.293 -18.408 5.169 1.00 0.00 C ATOM 626 O SER A 42 0.491 -18.897 4.359 1.00 0.00 O ATOM 627 CB SER A 42 -2.364 -18.190 3.820 1.00 0.00 C ATOM 628 OG SER A 42 -3.608 -18.825 3.560 1.00 0.00 O ATOM 0 H SER A 42 -2.956 -17.266 6.058 1.00 0.00 H new ATOM 0 HA SER A 42 -1.909 -19.813 5.164 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.502 -17.111 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.673 -18.368 2.996 1.00 0.00 H new ATOM 0 HG SER A 42 -3.985 -18.476 2.726 1.00 0.00 H new ATOM 634 N LEU A 43 0.076 -17.577 6.117 1.00 0.00 N ATOM 635 CA LEU A 43 1.460 -17.172 6.281 1.00 0.00 C ATOM 636 C LEU A 43 2.041 -16.701 4.952 1.00 0.00 C ATOM 637 O LEU A 43 3.242 -16.805 4.718 1.00 0.00 O ATOM 638 CB LEU A 43 2.294 -18.351 6.832 1.00 0.00 C ATOM 639 CG LEU A 43 3.293 -17.863 7.894 1.00 0.00 C ATOM 640 CD1 LEU A 43 4.261 -16.840 7.268 1.00 0.00 C ATOM 641 CD2 LEU A 43 2.524 -17.242 9.092 1.00 0.00 C ATOM 0 H LEU A 43 -0.566 -17.164 6.793 1.00 0.00 H new ATOM 0 HA LEU A 43 1.497 -16.345 6.990 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.631 -19.100 7.266 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.831 -18.835 6.016 1.00 0.00 H new ATOM 0 HG LEU A 43 3.877 -18.706 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.967 -16.497 8.024 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.806 -17.309 6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.695 -15.989 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.236 -16.898 9.842 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.927 -16.399 8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.868 -17.993 9.532 1.00 0.00 H new ATOM 653 N ASP A 44 1.185 -16.180 4.088 1.00 0.00 N ATOM 654 CA ASP A 44 1.623 -15.686 2.786 1.00 0.00 C ATOM 655 C ASP A 44 1.538 -14.167 2.747 1.00 0.00 C ATOM 656 O ASP A 44 0.466 -13.597 2.935 1.00 0.00 O ATOM 657 CB ASP A 44 0.746 -16.284 1.691 1.00 0.00 C ATOM 658 CG ASP A 44 1.402 -16.068 0.334 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.232 -15.179 0.239 1.00 0.00 O ATOM 660 OD2 ASP A 44 1.075 -16.797 -0.586 1.00 0.00 O ATOM 0 H ASP A 44 0.184 -16.087 4.261 1.00 0.00 H new ATOM 0 HA ASP A 44 2.659 -15.984 2.621 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.600 -17.349 1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.240 -15.820 1.707 1.00 0.00 H new ATOM 665 N PHE A 45 2.674 -13.514 2.505 1.00 0.00 N ATOM 666 CA PHE A 45 2.716 -12.059 2.449 1.00 0.00 C ATOM 667 C PHE A 45 2.427 -11.585 1.028 1.00 0.00 C ATOM 668 O PHE A 45 3.037 -12.056 0.066 1.00 0.00 O ATOM 669 CB PHE A 45 4.096 -11.562 2.889 1.00 0.00 C ATOM 670 CG PHE A 45 4.234 -11.707 4.384 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.760 -10.696 5.225 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.836 -12.848 4.926 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.886 -10.824 6.612 1.00 0.00 C ATOM 674 CE2 PHE A 45 4.964 -12.978 6.314 1.00 0.00 C ATOM 675 CZ PHE A 45 4.487 -11.965 7.159 1.00 0.00 C ATOM 0 H PHE A 45 3.572 -13.970 2.346 1.00 0.00 H new ATOM 0 HA PHE A 45 1.958 -11.656 3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.876 -12.132 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.227 -10.519 2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.297 -9.816 4.804 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.202 -13.628 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.520 -10.043 7.262 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.430 -13.857 6.734 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.583 -12.065 8.230 1.00 0.00 H new ATOM 685 N VAL A 46 1.482 -10.653 0.904 1.00 0.00 N ATOM 686 CA VAL A 46 1.087 -10.112 -0.398 1.00 0.00 C ATOM 687 C VAL A 46 1.230 -8.598 -0.409 1.00 0.00 C ATOM 688 O VAL A 46 0.953 -7.929 0.585 1.00 0.00 O ATOM 689 CB VAL A 46 -0.359 -10.494 -0.698 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.490 -12.019 -0.723 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.275 -9.920 0.384 1.00 0.00 C ATOM 0 H VAL A 46 0.973 -10.255 1.693 1.00 0.00 H new ATOM 0 HA VAL A 46 1.740 -10.532 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.647 -10.089 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.523 -12.292 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.161 -12.427 -1.496 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.201 -12.425 0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.308 -10.193 0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.988 -10.323 1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.183 -8.834 0.400 1.00 0.00 H new ATOM 701 N CYS A 47 1.668 -8.060 -1.545 1.00 0.00 N ATOM 702 CA CYS A 47 1.853 -6.622 -1.686 1.00 0.00 C ATOM 703 C CYS A 47 0.611 -6.018 -2.316 1.00 0.00 C ATOM 704 O CYS A 47 0.227 -6.387 -3.424 1.00 0.00 O ATOM 705 CB CYS A 47 3.100 -6.349 -2.556 1.00 0.00 C ATOM 706 SG CYS A 47 4.471 -5.774 -1.519 1.00 0.00 S ATOM 0 H CYS A 47 1.901 -8.599 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 47 2.006 -6.164 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.390 -7.257 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.868 -5.600 -3.313 1.00 0.00 H new ATOM 711 N VAL A 48 -0.028 -5.099 -1.591 1.00 0.00 N ATOM 712 CA VAL A 48 -1.240 -4.464 -2.085 1.00 0.00 C ATOM 713 C VAL A 48 -1.187 -2.965 -1.867 1.00 0.00 C ATOM 714 O VAL A 48 -0.579 -2.483 -0.911 1.00 0.00 O ATOM 715 CB VAL A 48 -2.446 -5.057 -1.362 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.540 -4.484 0.059 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.724 -4.735 -2.126 1.00 0.00 C ATOM 0 H VAL A 48 0.273 -4.783 -0.669 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.327 -4.647 -3.156 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.324 -6.139 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.403 -4.913 0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.634 -4.731 0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.650 -3.401 0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.579 -5.163 -1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.844 -3.654 -2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.665 -5.158 -3.129 1.00 0.00 H new ATOM 727 N CYS A 49 -1.838 -2.231 -2.758 1.00 0.00 N ATOM 728 CA CYS A 49 -1.865 -0.777 -2.652 1.00 0.00 C ATOM 729 C CYS A 49 -3.161 -0.334 -2.006 1.00 0.00 C ATOM 730 O CYS A 49 -4.015 -1.162 -1.690 1.00 0.00 O ATOM 731 CB CYS A 49 -1.740 -0.126 -4.028 1.00 0.00 C ATOM 732 SG CYS A 49 -0.407 -0.906 -4.965 1.00 0.00 S ATOM 0 H CYS A 49 -2.350 -2.611 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.019 -0.465 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.680 -0.221 -4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.542 0.940 -3.918 1.00 0.00 H new ATOM 737 N PHE A 50 -3.310 0.977 -1.804 1.00 0.00 N ATOM 738 CA PHE A 50 -4.527 1.507 -1.190 1.00 0.00 C ATOM 739 C PHE A 50 -5.005 2.774 -1.917 1.00 0.00 C ATOM 740 O PHE A 50 -4.267 3.752 -2.000 1.00 0.00 O ATOM 741 CB PHE A 50 -4.279 1.837 0.280 1.00 0.00 C ATOM 742 CG PHE A 50 -4.293 0.556 1.074 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.506 -0.105 1.306 1.00 0.00 C ATOM 744 CD2 PHE A 50 -3.097 0.031 1.565 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.517 -1.303 2.039 1.00 0.00 C ATOM 746 CE2 PHE A 50 -3.103 -1.160 2.295 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.311 -1.827 2.536 1.00 0.00 C ATOM 0 H PHE A 50 -2.615 1.681 -2.052 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.299 0.741 -1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.321 2.343 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.046 2.518 0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.429 0.305 0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.166 0.546 1.380 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.448 -1.819 2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.177 -1.566 2.673 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.316 -2.745 3.105 1.00 0.00 H new ATOM 757 N PRO A 51 -6.213 2.777 -2.445 1.00 0.00 N ATOM 758 CA PRO A 51 -6.770 3.956 -3.177 1.00 0.00 C ATOM 759 C PRO A 51 -6.992 5.147 -2.252 1.00 0.00 C ATOM 760 O PRO A 51 -7.329 4.984 -1.080 1.00 0.00 O ATOM 761 CB PRO A 51 -8.104 3.448 -3.750 1.00 0.00 C ATOM 762 CG PRO A 51 -8.476 2.288 -2.896 1.00 0.00 C ATOM 763 CD PRO A 51 -7.178 1.667 -2.407 1.00 0.00 C ATOM 0 HA PRO A 51 -6.088 4.315 -3.948 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.869 4.224 -3.716 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.997 3.151 -4.793 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.092 2.609 -2.056 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.062 1.564 -3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.283 1.265 -1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.864 0.843 -3.048 1.00 0.00 H new