USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=8 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.087 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -1.03 (180deg=-1.03) USER MOD Single : A 23 ASN :FLIP amide:sc= -8.19! C(o=-9.4!,f=-8.2!) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0114 (180deg=-0.256) USER MOD Single : A 25 THR OG1 : rot 88:sc= 0.889 USER MOD Single : A 29 SER OG : rot 48:sc= 1.79 USER MOD Single : A 30 ASN : amide:sc= -1.6! C(o=-1.6!,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HD1:sc= 0.329 F(o=-2.1!,f=0.33) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 SER OG : rot 82:sc= 0.785 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -7.978 -1.874 -3.865 1.00 0.00 N ATOM 122 CA PRO A 8 -6.553 -2.306 -3.724 1.00 0.00 C ATOM 123 C PRO A 8 -6.081 -3.090 -4.955 1.00 0.00 C ATOM 124 O PRO A 8 -6.873 -3.779 -5.598 1.00 0.00 O ATOM 125 CB PRO A 8 -6.556 -3.207 -2.474 1.00 0.00 C ATOM 126 CG PRO A 8 -7.790 -2.844 -1.716 1.00 0.00 C ATOM 127 CD PRO A 8 -8.810 -2.385 -2.752 1.00 0.00 C ATOM 0 HA PRO A 8 -5.874 -1.458 -3.634 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.563 -4.261 -2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.663 -3.042 -1.871 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.166 -3.698 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.585 -2.052 -0.995 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.449 -3.207 -3.075 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.464 -1.610 -2.353 1.00 0.00 H new ATOM 135 N LEU A 9 -4.787 -2.984 -5.271 1.00 0.00 N ATOM 136 CA LEU A 9 -4.215 -3.693 -6.425 1.00 0.00 C ATOM 137 C LEU A 9 -3.104 -4.634 -5.957 1.00 0.00 C ATOM 138 O LEU A 9 -2.096 -4.180 -5.420 1.00 0.00 O ATOM 139 CB LEU A 9 -3.633 -2.671 -7.416 1.00 0.00 C ATOM 140 CG LEU A 9 -3.515 -3.297 -8.817 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.052 -2.224 -9.810 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.503 -4.454 -8.796 1.00 0.00 C ATOM 0 H LEU A 9 -4.117 -2.418 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.998 -4.274 -6.913 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.272 -1.789 -7.457 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.653 -2.340 -7.074 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.487 -3.686 -9.121 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.966 -2.661 -10.805 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.778 -1.411 -9.832 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.082 -1.836 -9.500 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.428 -4.890 -9.792 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.527 -4.078 -8.489 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.836 -5.216 -8.091 1.00 0.00 H new ATOM 154 N LEU A 10 -3.277 -5.938 -6.177 1.00 0.00 N ATOM 155 CA LEU A 10 -2.264 -6.910 -5.773 1.00 0.00 C ATOM 156 C LEU A 10 -1.269 -7.090 -6.910 1.00 0.00 C ATOM 157 O LEU A 10 -1.649 -7.389 -8.042 1.00 0.00 O ATOM 158 CB LEU A 10 -2.951 -8.246 -5.415 1.00 0.00 C ATOM 159 CG LEU A 10 -1.926 -9.349 -5.052 1.00 0.00 C ATOM 160 CD1 LEU A 10 -1.212 -9.892 -6.311 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.887 -8.800 -4.059 1.00 0.00 C ATOM 0 H LEU A 10 -4.099 -6.341 -6.627 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.726 -6.557 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.629 -8.091 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.558 -8.578 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.471 -10.172 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.500 -10.664 -6.021 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.949 -10.316 -6.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.683 -9.079 -6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.171 -9.584 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.361 -7.959 -4.510 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.391 -8.468 -3.151 1.00 0.00 H new ATOM 173 N ILE A 11 0.013 -6.890 -6.607 1.00 0.00 N ATOM 174 CA ILE A 11 1.066 -7.013 -7.614 1.00 0.00 C ATOM 175 C ILE A 11 1.855 -8.303 -7.418 1.00 0.00 C ATOM 176 O ILE A 11 2.284 -8.937 -8.381 1.00 0.00 O ATOM 177 CB ILE A 11 2.009 -5.805 -7.521 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.405 -5.567 -6.059 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.308 -4.552 -8.054 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.508 -4.509 -5.997 1.00 0.00 C ATOM 0 H ILE A 11 0.347 -6.643 -5.675 1.00 0.00 H new ATOM 0 HA ILE A 11 0.603 -7.041 -8.601 1.00 0.00 H new ATOM 0 HB ILE A 11 2.899 -6.009 -8.117 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.539 -5.239 -5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.752 -6.497 -5.609 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.984 -3.700 -7.984 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.026 -4.708 -9.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.414 -4.356 -7.462 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.791 -4.339 -4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.376 -4.855 -6.557 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.144 -3.578 -6.431 1.00 0.00 H new ATOM 192 N GLY A 12 2.039 -8.685 -6.160 1.00 0.00 N ATOM 193 CA GLY A 12 2.778 -9.897 -5.842 1.00 0.00 C ATOM 194 C GLY A 12 2.916 -10.077 -4.337 1.00 0.00 C ATOM 195 O GLY A 12 1.955 -9.901 -3.587 1.00 0.00 O ATOM 0 H GLY A 12 1.688 -8.175 -5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.268 -10.760 -6.269 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.767 -9.854 -6.298 1.00 0.00 H new ATOM 199 N THR A 13 4.122 -10.434 -3.908 1.00 0.00 N ATOM 200 CA THR A 13 4.408 -10.653 -2.488 1.00 0.00 C ATOM 201 C THR A 13 5.692 -9.945 -2.088 1.00 0.00 C ATOM 202 O THR A 13 6.507 -9.589 -2.935 1.00 0.00 O ATOM 203 CB THR A 13 4.549 -12.150 -2.210 1.00 0.00 C ATOM 204 OG1 THR A 13 5.678 -12.656 -2.909 1.00 0.00 O ATOM 205 CG2 THR A 13 3.290 -12.877 -2.678 1.00 0.00 C ATOM 0 H THR A 13 4.922 -10.579 -4.523 1.00 0.00 H new ATOM 0 HA THR A 13 3.582 -10.248 -1.904 1.00 0.00 H new ATOM 0 HB THR A 13 4.682 -12.310 -1.140 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.771 -13.615 -2.730 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.391 -13.944 -2.480 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.425 -12.488 -2.141 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.155 -12.718 -3.748 1.00 0.00 H new ATOM 213 N CYS A 14 5.865 -9.746 -0.788 1.00 0.00 N ATOM 214 CA CYS A 14 7.062 -9.075 -0.288 1.00 0.00 C ATOM 215 C CYS A 14 8.327 -9.793 -0.767 1.00 0.00 C ATOM 216 O CYS A 14 9.436 -9.292 -0.586 1.00 0.00 O ATOM 217 CB CYS A 14 7.027 -9.024 1.259 1.00 0.00 C ATOM 218 SG CYS A 14 6.684 -7.333 1.823 1.00 0.00 S ATOM 0 H CYS A 14 5.203 -10.034 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 14 7.080 -8.058 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.262 -9.703 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.981 -9.363 1.663 1.00 0.00 H new ATOM 223 N ILE A 15 8.163 -10.967 -1.364 1.00 0.00 N ATOM 224 CA ILE A 15 9.311 -11.721 -1.835 1.00 0.00 C ATOM 225 C ILE A 15 9.918 -11.060 -3.060 1.00 0.00 C ATOM 226 O ILE A 15 11.140 -10.954 -3.183 1.00 0.00 O ATOM 227 CB ILE A 15 8.909 -13.167 -2.149 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.230 -13.817 -0.917 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.156 -13.970 -2.549 1.00 0.00 C ATOM 230 CD1 ILE A 15 9.273 -14.333 0.092 1.00 0.00 C ATOM 0 H ILE A 15 7.259 -11.410 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 15 10.062 -11.734 -1.045 1.00 0.00 H new ATOM 0 HB ILE A 15 8.198 -13.168 -2.975 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.581 -13.089 -0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.596 -14.642 -1.242 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.871 -14.998 -2.772 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.611 -13.520 -3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.872 -13.963 -1.728 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.763 -14.783 0.944 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.905 -15.080 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.889 -13.502 0.435 1.00 0.00 H new ATOM 242 N GLU A 16 9.052 -10.626 -3.969 1.00 0.00 N ATOM 243 CA GLU A 16 9.490 -9.981 -5.204 1.00 0.00 C ATOM 244 C GLU A 16 9.382 -8.462 -5.099 1.00 0.00 C ATOM 245 O GLU A 16 10.080 -7.732 -5.806 1.00 0.00 O ATOM 246 CB GLU A 16 8.638 -10.491 -6.361 1.00 0.00 C ATOM 247 CG GLU A 16 7.159 -10.300 -6.041 1.00 0.00 C ATOM 248 CD GLU A 16 6.326 -10.530 -7.298 1.00 0.00 C ATOM 249 OE1 GLU A 16 6.451 -9.740 -8.220 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.581 -11.494 -7.323 1.00 0.00 O ATOM 0 H GLU A 16 8.040 -10.709 -3.875 1.00 0.00 H new ATOM 0 HA GLU A 16 10.537 -10.228 -5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.893 -9.955 -7.275 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.847 -11.546 -6.540 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.854 -10.995 -5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.987 -9.294 -5.658 1.00 0.00 H new ATOM 257 N PHE A 17 8.512 -7.989 -4.204 1.00 0.00 N ATOM 258 CA PHE A 17 8.318 -6.554 -3.997 1.00 0.00 C ATOM 259 C PHE A 17 8.652 -6.157 -2.559 1.00 0.00 C ATOM 260 O PHE A 17 7.761 -6.025 -1.722 1.00 0.00 O ATOM 261 CB PHE A 17 6.862 -6.183 -4.310 1.00 0.00 C ATOM 262 CG PHE A 17 6.666 -6.179 -5.812 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.378 -5.273 -6.608 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.789 -7.090 -6.412 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.217 -5.273 -7.991 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.629 -7.094 -7.801 1.00 0.00 C ATOM 267 CZ PHE A 17 6.344 -6.185 -8.594 1.00 0.00 C ATOM 0 H PHE A 17 7.930 -8.581 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 17 8.989 -6.015 -4.666 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.183 -6.897 -3.844 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.626 -5.202 -3.897 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.056 -4.570 -6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.236 -7.789 -5.802 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.766 -4.569 -8.598 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.954 -7.798 -8.264 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.221 -6.189 -9.667 1.00 0.00 H new ATOM 277 N PRO A 18 9.915 -5.940 -2.268 1.00 0.00 N ATOM 278 CA PRO A 18 10.363 -5.517 -0.910 1.00 0.00 C ATOM 279 C PRO A 18 9.597 -4.282 -0.454 1.00 0.00 C ATOM 280 O PRO A 18 8.937 -3.640 -1.251 1.00 0.00 O ATOM 281 CB PRO A 18 11.860 -5.222 -1.085 1.00 0.00 C ATOM 282 CG PRO A 18 12.273 -6.028 -2.267 1.00 0.00 C ATOM 283 CD PRO A 18 11.053 -6.085 -3.191 1.00 0.00 C ATOM 0 HA PRO A 18 10.183 -6.274 -0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.037 -4.159 -1.250 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.425 -5.505 -0.197 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.123 -5.570 -2.773 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.582 -7.029 -1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.073 -5.286 -3.932 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.008 -7.026 -3.739 1.00 0.00 H new ATOM 291 N THR A 19 9.676 -3.965 0.823 1.00 0.00 N ATOM 292 CA THR A 19 8.953 -2.818 1.358 1.00 0.00 C ATOM 293 C THR A 19 9.105 -1.589 0.466 1.00 0.00 C ATOM 294 O THR A 19 8.121 -1.038 -0.020 1.00 0.00 O ATOM 295 CB THR A 19 9.510 -2.485 2.737 1.00 0.00 C ATOM 296 OG1 THR A 19 10.924 -2.343 2.651 1.00 0.00 O ATOM 297 CG2 THR A 19 9.170 -3.610 3.708 1.00 0.00 C ATOM 0 H THR A 19 10.229 -4.479 1.509 1.00 0.00 H new ATOM 0 HA THR A 19 7.896 -3.079 1.409 1.00 0.00 H new ATOM 0 HB THR A 19 9.070 -1.554 3.094 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.286 -2.127 3.536 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.568 -3.372 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.088 -3.722 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.611 -4.542 3.354 1.00 0.00 H new ATOM 305 N GLU A 20 10.337 -1.171 0.268 1.00 0.00 N ATOM 306 CA GLU A 20 10.628 0.001 -0.553 1.00 0.00 C ATOM 307 C GLU A 20 9.847 -0.015 -1.870 1.00 0.00 C ATOM 308 O GLU A 20 9.064 0.896 -2.137 1.00 0.00 O ATOM 309 CB GLU A 20 12.137 0.077 -0.835 1.00 0.00 C ATOM 310 CG GLU A 20 12.685 -1.315 -1.183 1.00 0.00 C ATOM 311 CD GLU A 20 14.209 -1.304 -1.150 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.758 -0.634 -0.293 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.803 -1.971 -1.981 1.00 0.00 O ATOM 0 H GLU A 20 11.161 -1.623 0.663 1.00 0.00 H new ATOM 0 HA GLU A 20 10.313 0.884 0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.326 0.766 -1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.657 0.473 0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.304 -2.051 -0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.338 -1.614 -2.172 1.00 0.00 H new ATOM 320 N LYS A 21 10.060 -1.042 -2.687 1.00 0.00 N ATOM 321 CA LYS A 21 9.369 -1.151 -3.971 1.00 0.00 C ATOM 322 C LYS A 21 7.878 -1.294 -3.781 1.00 0.00 C ATOM 323 O LYS A 21 7.091 -0.664 -4.470 1.00 0.00 O ATOM 324 CB LYS A 21 9.899 -2.372 -4.739 1.00 0.00 C ATOM 325 CG LYS A 21 11.134 -1.983 -5.561 1.00 0.00 C ATOM 326 CD LYS A 21 12.073 -3.184 -5.742 1.00 0.00 C ATOM 327 CE LYS A 21 12.997 -3.306 -4.525 1.00 0.00 C ATOM 328 NZ LYS A 21 13.918 -4.461 -4.720 1.00 0.00 N ATOM 0 H LYS A 21 10.702 -1.808 -2.486 1.00 0.00 H new ATOM 0 HA LYS A 21 9.559 -0.238 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.154 -3.168 -4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.123 -2.762 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.823 -1.609 -6.537 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.666 -1.172 -5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.491 -4.098 -5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.665 -3.062 -6.649 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.569 -2.388 -4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.407 -3.445 -3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.547 -4.547 -3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.363 -5.334 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.489 -4.309 -5.576 1.00 0.00 H new ATOM 342 N CYS A 22 7.503 -2.154 -2.867 1.00 0.00 N ATOM 343 CA CYS A 22 6.108 -2.408 -2.613 1.00 0.00 C ATOM 344 C CYS A 22 5.306 -1.105 -2.553 1.00 0.00 C ATOM 345 O CYS A 22 4.410 -0.867 -3.368 1.00 0.00 O ATOM 346 CB CYS A 22 5.978 -3.173 -1.300 1.00 0.00 C ATOM 347 SG CYS A 22 4.299 -3.817 -1.131 1.00 0.00 S ATOM 0 H CYS A 22 8.146 -2.691 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 22 5.702 -3.002 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.696 -3.993 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.212 -2.517 -0.462 1.00 0.00 H new ATOM 352 N ASN A 23 5.636 -0.259 -1.584 1.00 0.00 N ATOM 353 CA ASN A 23 4.943 1.006 -1.427 1.00 0.00 C ATOM 354 C ASN A 23 5.172 1.902 -2.633 1.00 0.00 C ATOM 355 O ASN A 23 4.226 2.422 -3.212 1.00 0.00 O ATOM 356 CB ASN A 23 5.446 1.711 -0.168 1.00 0.00 C ATOM 357 CG ASN A 23 6.932 2.000 -0.311 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.318 3.027 -1.003 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 7.764 1.267 0.224 1.00 0.00 N flip ATOM 0 H ASN A 23 6.375 -0.428 -0.901 1.00 0.00 H new ATOM 0 HA ASN A 23 3.875 0.806 -1.340 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.897 2.640 -0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.268 1.087 0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.458 0.460 0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.759 1.467 0.124 1.00 0.00 H new ATOM 366 N LYS A 24 6.428 2.074 -3.017 1.00 0.00 N ATOM 367 CA LYS A 24 6.755 2.921 -4.156 1.00 0.00 C ATOM 368 C LYS A 24 5.879 2.560 -5.342 1.00 0.00 C ATOM 369 O LYS A 24 5.479 3.429 -6.112 1.00 0.00 O ATOM 370 CB LYS A 24 8.238 2.754 -4.518 1.00 0.00 C ATOM 371 CG LYS A 24 9.086 3.794 -3.788 1.00 0.00 C ATOM 372 CD LYS A 24 10.569 3.494 -4.014 1.00 0.00 C ATOM 373 CE LYS A 24 11.415 4.489 -3.219 1.00 0.00 C ATOM 374 NZ LYS A 24 11.262 5.849 -3.807 1.00 0.00 N ATOM 0 H LYS A 24 7.232 1.643 -2.561 1.00 0.00 H new ATOM 0 HA LYS A 24 6.571 3.962 -3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.573 1.751 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.370 2.859 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.847 4.793 -4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.860 3.780 -2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.797 2.475 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.808 3.563 -5.075 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.103 4.495 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.463 4.189 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.023 6.466 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.315 5.787 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.341 6.245 -3.531 1.00 0.00 H new ATOM 388 N THR A 25 5.588 1.278 -5.477 1.00 0.00 N ATOM 389 CA THR A 25 4.761 0.809 -6.572 1.00 0.00 C ATOM 390 C THR A 25 3.361 1.398 -6.463 1.00 0.00 C ATOM 391 O THR A 25 2.769 1.823 -7.453 1.00 0.00 O ATOM 392 CB THR A 25 4.685 -0.724 -6.571 1.00 0.00 C ATOM 393 OG1 THR A 25 5.995 -1.265 -6.469 1.00 0.00 O ATOM 394 CG2 THR A 25 4.036 -1.208 -7.868 1.00 0.00 C ATOM 0 H THR A 25 5.911 0.546 -4.844 1.00 0.00 H new ATOM 0 HA THR A 25 5.212 1.136 -7.509 1.00 0.00 H new ATOM 0 HB THR A 25 4.087 -1.054 -5.721 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.240 -1.352 -5.524 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.983 -2.297 -7.864 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.030 -0.796 -7.947 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.631 -0.876 -8.719 1.00 0.00 H new ATOM 402 N CYS A 26 2.838 1.424 -5.251 1.00 0.00 N ATOM 403 CA CYS A 26 1.512 1.988 -5.035 1.00 0.00 C ATOM 404 C CYS A 26 1.568 3.516 -5.142 1.00 0.00 C ATOM 405 O CYS A 26 0.652 4.157 -5.641 1.00 0.00 O ATOM 406 CB CYS A 26 1.002 1.572 -3.651 1.00 0.00 C ATOM 407 SG CYS A 26 -0.565 2.411 -3.248 1.00 0.00 S ATOM 0 H CYS A 26 3.298 1.069 -4.413 1.00 0.00 H new ATOM 0 HA CYS A 26 0.829 1.612 -5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.857 0.492 -3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.751 1.813 -2.897 1.00 0.00 H new ATOM 412 N ILE A 27 2.656 4.086 -4.656 1.00 0.00 N ATOM 413 CA ILE A 27 2.845 5.529 -4.664 1.00 0.00 C ATOM 414 C ILE A 27 2.930 6.057 -6.080 1.00 0.00 C ATOM 415 O ILE A 27 2.288 7.046 -6.427 1.00 0.00 O ATOM 416 CB ILE A 27 4.140 5.866 -3.923 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.134 5.182 -2.526 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.266 7.395 -3.795 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.791 6.170 -1.405 1.00 0.00 C ATOM 0 H ILE A 27 3.432 3.566 -4.246 1.00 0.00 H new ATOM 0 HA ILE A 27 1.991 5.995 -4.172 1.00 0.00 H new ATOM 0 HB ILE A 27 5.000 5.493 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.411 4.367 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.112 4.741 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.187 7.641 -3.267 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.286 7.843 -4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.414 7.785 -3.238 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.798 5.650 -0.447 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.529 6.972 -1.388 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.801 6.592 -1.582 1.00 0.00 H new ATOM 431 N GLU A 28 3.739 5.392 -6.890 1.00 0.00 N ATOM 432 CA GLU A 28 3.912 5.808 -8.264 1.00 0.00 C ATOM 433 C GLU A 28 2.656 5.513 -9.081 1.00 0.00 C ATOM 434 O GLU A 28 2.406 6.137 -10.112 1.00 0.00 O ATOM 435 CB GLU A 28 5.127 5.106 -8.888 1.00 0.00 C ATOM 436 CG GLU A 28 4.868 3.599 -8.993 1.00 0.00 C ATOM 437 CD GLU A 28 4.013 3.283 -10.218 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.203 3.930 -11.235 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.170 2.407 -10.118 1.00 0.00 O ATOM 0 H GLU A 28 4.279 4.570 -6.619 1.00 0.00 H new ATOM 0 HA GLU A 28 4.085 6.884 -8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.327 5.518 -9.877 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.014 5.289 -8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.816 3.066 -9.058 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.365 3.248 -8.092 1.00 0.00 H new ATOM 446 N SER A 29 1.871 4.554 -8.599 1.00 0.00 N ATOM 447 CA SER A 29 0.643 4.163 -9.264 1.00 0.00 C ATOM 448 C SER A 29 -0.391 5.253 -9.097 1.00 0.00 C ATOM 449 O SER A 29 -1.535 5.107 -9.524 1.00 0.00 O ATOM 450 CB SER A 29 0.121 2.856 -8.672 1.00 0.00 C ATOM 451 OG SER A 29 0.967 1.790 -9.084 1.00 0.00 O ATOM 0 H SER A 29 2.070 4.033 -7.745 1.00 0.00 H new ATOM 0 HA SER A 29 0.842 4.014 -10.325 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.097 2.919 -7.584 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.901 2.675 -9.003 1.00 0.00 H new ATOM 0 HG SER A 29 1.903 2.042 -8.941 1.00 0.00 H new ATOM 457 N ASN A 30 0.034 6.343 -8.470 1.00 0.00 N ATOM 458 CA ASN A 30 -0.832 7.482 -8.231 1.00 0.00 C ATOM 459 C ASN A 30 -1.773 7.214 -7.064 1.00 0.00 C ATOM 460 O ASN A 30 -2.827 7.842 -6.958 1.00 0.00 O ATOM 461 CB ASN A 30 -1.649 7.798 -9.487 1.00 0.00 C ATOM 462 CG ASN A 30 -0.801 7.569 -10.733 1.00 0.00 C ATOM 463 OD1 ASN A 30 -1.215 6.849 -11.643 1.00 0.00 O ATOM 464 ND2 ASN A 30 0.371 8.134 -10.828 1.00 0.00 N ATOM 0 H ASN A 30 0.984 6.459 -8.116 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.204 8.337 -7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.537 7.167 -9.521 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.993 8.832 -9.456 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.946 7.980 -11.656 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.713 8.730 -10.074 1.00 0.00 H new ATOM 471 N PHE A 31 -1.396 6.278 -6.188 1.00 0.00 N ATOM 472 CA PHE A 31 -2.220 5.943 -5.036 1.00 0.00 C ATOM 473 C PHE A 31 -1.554 6.390 -3.739 1.00 0.00 C ATOM 474 O PHE A 31 -0.592 7.160 -3.756 1.00 0.00 O ATOM 475 CB PHE A 31 -2.456 4.441 -5.017 1.00 0.00 C ATOM 476 CG PHE A 31 -3.462 4.033 -6.082 1.00 0.00 C ATOM 477 CD1 PHE A 31 -4.743 4.604 -6.112 1.00 0.00 C ATOM 478 CD2 PHE A 31 -3.115 3.062 -7.035 1.00 0.00 C ATOM 479 CE1 PHE A 31 -5.667 4.205 -7.079 1.00 0.00 C ATOM 480 CE2 PHE A 31 -4.043 2.665 -8.002 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.320 3.235 -8.024 1.00 0.00 C ATOM 0 H PHE A 31 -0.529 5.745 -6.259 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.173 6.465 -5.116 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.514 3.919 -5.183 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.819 4.139 -4.035 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.015 5.355 -5.385 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.129 2.621 -7.021 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.652 4.647 -7.097 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.774 1.917 -8.733 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.037 2.926 -8.770 1.00 0.00 H new ATOM 491 N ALA A 32 -2.090 5.919 -2.618 1.00 0.00 N ATOM 492 CA ALA A 32 -1.564 6.301 -1.307 1.00 0.00 C ATOM 493 C ALA A 32 -0.234 5.617 -0.996 1.00 0.00 C ATOM 494 O ALA A 32 0.776 6.275 -0.740 1.00 0.00 O ATOM 495 CB ALA A 32 -2.581 5.946 -0.219 1.00 0.00 C ATOM 0 H ALA A 32 -2.882 5.277 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.389 7.377 -1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.186 6.232 0.756 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.513 6.480 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.769 4.873 -0.233 1.00 0.00 H new ATOM 501 N GLY A 33 -0.250 4.293 -1.006 1.00 0.00 N ATOM 502 CA GLY A 33 0.940 3.511 -0.703 1.00 0.00 C ATOM 503 C GLY A 33 0.599 2.031 -0.613 1.00 0.00 C ATOM 504 O GLY A 33 -0.573 1.652 -0.637 1.00 0.00 O ATOM 0 H GLY A 33 -1.077 3.735 -1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.693 3.670 -1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.373 3.848 0.239 1.00 0.00 H new ATOM 508 N GLY A 34 1.631 1.200 -0.533 1.00 0.00 N ATOM 509 CA GLY A 34 1.449 -0.250 -0.467 1.00 0.00 C ATOM 510 C GLY A 34 2.089 -0.827 0.783 1.00 0.00 C ATOM 511 O GLY A 34 2.957 -0.205 1.395 1.00 0.00 O ATOM 0 H GLY A 34 2.605 1.503 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.385 -0.486 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.887 -0.715 -1.351 1.00 0.00 H new ATOM 515 N LYS A 35 1.649 -2.022 1.160 1.00 0.00 N ATOM 516 CA LYS A 35 2.175 -2.681 2.348 1.00 0.00 C ATOM 517 C LYS A 35 2.005 -4.188 2.246 1.00 0.00 C ATOM 518 O LYS A 35 1.263 -4.689 1.396 1.00 0.00 O ATOM 519 CB LYS A 35 1.446 -2.174 3.587 1.00 0.00 C ATOM 520 CG LYS A 35 -0.062 -2.185 3.323 1.00 0.00 C ATOM 521 CD LYS A 35 -0.829 -2.078 4.641 1.00 0.00 C ATOM 522 CE LYS A 35 -0.607 -0.695 5.258 1.00 0.00 C ATOM 523 NZ LYS A 35 -1.543 -0.504 6.401 1.00 0.00 N ATOM 0 H LYS A 35 0.933 -2.552 0.663 1.00 0.00 H new ATOM 0 HA LYS A 35 3.237 -2.450 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.682 -2.803 4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.777 -1.165 3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.330 -1.355 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.341 -3.102 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.892 -2.243 4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.494 -2.852 5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.424 -0.598 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.769 0.080 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.392 0.436 6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.524 -0.579 6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.368 -1.235 7.119 1.00 0.00 H new ATOM 537 N CYS A 36 2.694 -4.907 3.131 1.00 0.00 N ATOM 538 CA CYS A 36 2.623 -6.366 3.162 1.00 0.00 C ATOM 539 C CYS A 36 1.801 -6.832 4.360 1.00 0.00 C ATOM 540 O CYS A 36 2.105 -6.494 5.503 1.00 0.00 O ATOM 541 CB CYS A 36 4.042 -6.941 3.236 1.00 0.00 C ATOM 542 SG CYS A 36 4.699 -7.109 1.558 1.00 0.00 S ATOM 0 H CYS A 36 3.309 -4.502 3.837 1.00 0.00 H new ATOM 0 HA CYS A 36 2.136 -6.722 2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.683 -6.287 3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.030 -7.910 3.734 1.00 0.00 H new ATOM 547 N VAL A 37 0.755 -7.616 4.089 1.00 0.00 N ATOM 548 CA VAL A 37 -0.106 -8.129 5.162 1.00 0.00 C ATOM 549 C VAL A 37 -0.441 -9.598 4.928 1.00 0.00 C ATOM 550 O VAL A 37 -0.325 -10.101 3.812 1.00 0.00 O ATOM 551 CB VAL A 37 -1.401 -7.319 5.227 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.072 -5.849 5.501 1.00 0.00 C ATOM 553 CG2 VAL A 37 -2.148 -7.433 3.897 1.00 0.00 C ATOM 0 H VAL A 37 0.484 -7.908 3.150 1.00 0.00 H new ATOM 0 HA VAL A 37 0.432 -8.035 6.105 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.028 -7.708 6.029 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.996 -5.272 5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.544 -5.765 6.451 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.442 -5.462 4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.070 -6.854 3.947 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.521 -7.047 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.386 -8.479 3.702 1.00 0.00 H new ATOM 563 N HIS A 38 -0.866 -10.284 5.990 1.00 0.00 N ATOM 564 CA HIS A 38 -1.228 -11.696 5.888 1.00 0.00 C ATOM 565 C HIS A 38 -2.702 -11.839 5.541 1.00 0.00 C ATOM 566 O HIS A 38 -3.496 -10.929 5.777 1.00 0.00 O ATOM 567 CB HIS A 38 -0.935 -12.415 7.202 1.00 0.00 C ATOM 568 CG HIS A 38 -1.615 -11.682 8.325 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.335 -10.488 8.942 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 -2.756 -12.168 8.944 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 -2.286 -10.234 9.927 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 -3.118 -11.277 9.886 1.00 0.00 N flip ATOM 0 H HIS A 38 -0.967 -9.887 6.924 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.631 -12.148 5.096 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.290 -13.444 7.155 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.140 -12.457 7.376 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -3.263 -13.093 8.713 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.339 -9.378 10.583 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -3.929 -11.386 10.494 1.00 0.00 H new ATOM 580 N ILE A 39 -3.057 -12.983 4.968 1.00 0.00 N ATOM 581 CA ILE A 39 -4.440 -13.250 4.571 1.00 0.00 C ATOM 582 C ILE A 39 -5.000 -14.449 5.332 1.00 0.00 C ATOM 583 O ILE A 39 -4.390 -15.516 5.368 1.00 0.00 O ATOM 584 CB ILE A 39 -4.473 -13.544 3.069 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.041 -12.294 2.268 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.888 -13.984 2.655 1.00 0.00 C ATOM 587 CD1 ILE A 39 -5.221 -11.327 2.056 1.00 0.00 C ATOM 0 H ILE A 39 -2.408 -13.743 4.766 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.051 -12.378 4.803 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.774 -14.351 2.850 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.238 -11.780 2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.641 -12.600 1.301 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.906 -14.192 1.585 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.164 -14.884 3.204 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.597 -13.188 2.882 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.883 -10.459 1.490 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.013 -11.834 1.505 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.604 -11.002 3.024 1.00 0.00 H new ATOM 599 N GLY A 40 -6.173 -14.264 5.928 1.00 0.00 N ATOM 600 CA GLY A 40 -6.817 -15.339 6.673 1.00 0.00 C ATOM 601 C GLY A 40 -5.831 -16.036 7.585 1.00 0.00 C ATOM 602 O GLY A 40 -6.039 -17.183 7.972 1.00 0.00 O ATOM 0 H GLY A 40 -6.694 -13.387 5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.640 -14.935 7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.247 -16.060 5.978 1.00 0.00 H new ATOM 606 N GLN A 41 -4.758 -15.340 7.915 1.00 0.00 N ATOM 607 CA GLN A 41 -3.734 -15.896 8.779 1.00 0.00 C ATOM 608 C GLN A 41 -2.975 -17.004 8.051 1.00 0.00 C ATOM 609 O GLN A 41 -2.593 -18.010 8.648 1.00 0.00 O ATOM 610 CB GLN A 41 -4.371 -16.444 10.065 1.00 0.00 C ATOM 611 CG GLN A 41 -3.314 -16.551 11.160 1.00 0.00 C ATOM 612 CD GLN A 41 -3.945 -17.074 12.446 1.00 0.00 C ATOM 613 OE1 GLN A 41 -5.161 -16.996 12.618 1.00 0.00 O ATOM 614 NE2 GLN A 41 -3.186 -17.612 13.361 1.00 0.00 N ATOM 0 H GLN A 41 -4.574 -14.388 7.597 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.030 -15.107 9.044 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.179 -15.788 10.390 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.812 -17.423 9.875 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.514 -17.219 10.840 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.863 -15.575 11.338 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.178 -17.675 13.215 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.600 -17.969 14.222 1.00 0.00 H new ATOM 623 N SER A 42 -2.761 -16.811 6.751 1.00 0.00 N ATOM 624 CA SER A 42 -2.043 -17.794 5.943 1.00 0.00 C ATOM 625 C SER A 42 -0.544 -17.545 6.024 1.00 0.00 C ATOM 626 O SER A 42 0.247 -18.235 5.385 1.00 0.00 O ATOM 627 CB SER A 42 -2.490 -17.711 4.484 1.00 0.00 C ATOM 628 OG SER A 42 -3.910 -17.634 4.427 1.00 0.00 O ATOM 0 H SER A 42 -3.073 -15.987 6.237 1.00 0.00 H new ATOM 0 HA SER A 42 -2.267 -18.787 6.332 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.048 -16.837 4.006 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.140 -18.585 3.935 1.00 0.00 H new ATOM 0 HG SER A 42 -4.194 -16.710 4.588 1.00 0.00 H new ATOM 634 N LEU A 43 -0.170 -16.540 6.807 1.00 0.00 N ATOM 635 CA LEU A 43 1.232 -16.184 6.965 1.00 0.00 C ATOM 636 C LEU A 43 1.861 -15.868 5.608 1.00 0.00 C ATOM 637 O LEU A 43 3.068 -15.997 5.420 1.00 0.00 O ATOM 638 CB LEU A 43 1.980 -17.348 7.627 1.00 0.00 C ATOM 639 CG LEU A 43 3.443 -16.934 7.970 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.698 -17.086 9.475 1.00 0.00 C ATOM 641 CD2 LEU A 43 4.432 -17.825 7.214 1.00 0.00 C ATOM 0 H LEU A 43 -0.817 -15.959 7.340 1.00 0.00 H new ATOM 0 HA LEU A 43 1.304 -15.297 7.594 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.460 -17.652 8.535 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.987 -18.210 6.960 1.00 0.00 H new ATOM 0 HG LEU A 43 3.582 -15.894 7.676 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.723 -16.794 9.702 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.008 -16.448 10.027 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.544 -18.125 9.767 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.451 -17.528 7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.278 -18.865 7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.272 -17.717 6.141 1.00 0.00 H new ATOM 653 N ASP A 44 1.033 -15.423 4.665 1.00 0.00 N ATOM 654 CA ASP A 44 1.511 -15.061 3.327 1.00 0.00 C ATOM 655 C ASP A 44 1.512 -13.548 3.173 1.00 0.00 C ATOM 656 O ASP A 44 0.468 -12.912 3.274 1.00 0.00 O ATOM 657 CB ASP A 44 0.614 -15.690 2.263 1.00 0.00 C ATOM 658 CG ASP A 44 1.257 -15.547 0.889 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.260 -14.858 0.797 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.742 -16.131 -0.050 1.00 0.00 O ATOM 0 H ASP A 44 0.029 -15.304 4.800 1.00 0.00 H new ATOM 0 HA ASP A 44 2.527 -15.435 3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.451 -16.744 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.364 -15.208 2.268 1.00 0.00 H new ATOM 665 N PHE A 45 2.684 -12.967 2.930 1.00 0.00 N ATOM 666 CA PHE A 45 2.779 -11.523 2.788 1.00 0.00 C ATOM 667 C PHE A 45 2.465 -11.111 1.358 1.00 0.00 C ATOM 668 O PHE A 45 3.195 -11.446 0.422 1.00 0.00 O ATOM 669 CB PHE A 45 4.193 -11.063 3.151 1.00 0.00 C ATOM 670 CG PHE A 45 4.413 -11.205 4.642 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.770 -10.336 5.533 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.267 -12.202 5.134 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.979 -10.464 6.912 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.475 -12.330 6.514 1.00 0.00 C ATOM 675 CZ PHE A 45 4.831 -11.460 7.402 1.00 0.00 C ATOM 0 H PHE A 45 3.567 -13.468 2.829 1.00 0.00 H new ATOM 0 HA PHE A 45 2.057 -11.056 3.458 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.929 -11.656 2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.336 -10.025 2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.112 -9.567 5.156 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.765 -12.872 4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.482 -9.794 7.598 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.132 -13.099 6.892 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.992 -11.558 8.465 1.00 0.00 H new ATOM 685 N VAL A 46 1.376 -10.363 1.203 1.00 0.00 N ATOM 686 CA VAL A 46 0.945 -9.889 -0.106 1.00 0.00 C ATOM 687 C VAL A 46 1.120 -8.384 -0.202 1.00 0.00 C ATOM 688 O VAL A 46 0.765 -7.643 0.715 1.00 0.00 O ATOM 689 CB VAL A 46 -0.523 -10.257 -0.346 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.636 -11.766 -0.584 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.362 -9.877 0.878 1.00 0.00 C ATOM 0 H VAL A 46 0.774 -10.072 1.973 1.00 0.00 H new ATOM 0 HA VAL A 46 1.560 -10.368 -0.868 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.890 -9.716 -1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.680 -12.030 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.044 -12.042 -1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.265 -12.301 0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.405 -10.141 0.701 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.995 -10.415 1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.284 -8.804 1.053 1.00 0.00 H new ATOM 701 N CYS A 47 1.676 -7.942 -1.323 1.00 0.00 N ATOM 702 CA CYS A 47 1.910 -6.522 -1.552 1.00 0.00 C ATOM 703 C CYS A 47 0.739 -5.942 -2.324 1.00 0.00 C ATOM 704 O CYS A 47 0.520 -6.285 -3.485 1.00 0.00 O ATOM 705 CB CYS A 47 3.218 -6.358 -2.348 1.00 0.00 C ATOM 706 SG CYS A 47 4.551 -5.818 -1.248 1.00 0.00 S ATOM 0 H CYS A 47 1.973 -8.547 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 47 2.000 -5.992 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.486 -7.303 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.078 -5.630 -3.147 1.00 0.00 H new ATOM 711 N VAL A 48 -0.018 -5.066 -1.670 1.00 0.00 N ATOM 712 CA VAL A 48 -1.181 -4.454 -2.306 1.00 0.00 C ATOM 713 C VAL A 48 -1.137 -2.939 -2.143 1.00 0.00 C ATOM 714 O VAL A 48 -0.527 -2.434 -1.208 1.00 0.00 O ATOM 715 CB VAL A 48 -2.453 -5.035 -1.675 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.700 -4.409 -0.300 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.646 -4.764 -2.585 1.00 0.00 C ATOM 0 H VAL A 48 0.150 -4.766 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.177 -4.673 -3.374 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.325 -6.111 -1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.606 -4.831 0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.853 -4.618 0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.818 -3.331 -0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.548 -5.178 -2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.766 -3.689 -2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.477 -5.232 -3.555 1.00 0.00 H new ATOM 727 N CYS A 49 -1.792 -2.221 -3.055 1.00 0.00 N ATOM 728 CA CYS A 49 -1.819 -0.757 -3.001 1.00 0.00 C ATOM 729 C CYS A 49 -3.098 -0.304 -2.313 1.00 0.00 C ATOM 730 O CYS A 49 -4.009 -1.106 -2.114 1.00 0.00 O ATOM 731 CB CYS A 49 -1.762 -0.176 -4.418 1.00 0.00 C ATOM 732 SG CYS A 49 -2.050 1.598 -4.374 1.00 0.00 S ATOM 0 H CYS A 49 -2.309 -2.625 -3.836 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.954 -0.402 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.790 -0.383 -4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.511 -0.658 -5.047 1.00 0.00 H new ATOM 737 N PHE A 50 -3.164 0.974 -1.929 1.00 0.00 N ATOM 738 CA PHE A 50 -4.349 1.496 -1.236 1.00 0.00 C ATOM 739 C PHE A 50 -4.885 2.743 -1.943 1.00 0.00 C ATOM 740 O PHE A 50 -4.189 3.756 -2.017 1.00 0.00 O ATOM 741 CB PHE A 50 -3.981 1.844 0.212 1.00 0.00 C ATOM 742 CG PHE A 50 -3.919 0.567 1.019 1.00 0.00 C ATOM 743 CD1 PHE A 50 -2.864 -0.330 0.816 1.00 0.00 C ATOM 744 CD2 PHE A 50 -4.923 0.270 1.947 1.00 0.00 C ATOM 745 CE1 PHE A 50 -2.812 -1.525 1.540 1.00 0.00 C ATOM 746 CE2 PHE A 50 -4.870 -0.925 2.677 1.00 0.00 C ATOM 747 CZ PHE A 50 -3.813 -1.822 2.474 1.00 0.00 C ATOM 0 H PHE A 50 -2.424 1.659 -2.082 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.125 0.731 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.020 2.358 0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.720 2.523 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -2.090 -0.099 0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.738 0.961 2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -2.000 -2.219 1.379 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.643 -1.154 3.395 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.770 -2.742 3.038 1.00 0.00 H new ATOM 757 N PRO A 51 -6.101 2.716 -2.453 1.00 0.00 N ATOM 758 CA PRO A 51 -6.683 3.901 -3.136 1.00 0.00 C ATOM 759 C PRO A 51 -6.588 5.166 -2.283 1.00 0.00 C ATOM 760 O PRO A 51 -6.838 5.135 -1.079 1.00 0.00 O ATOM 761 CB PRO A 51 -8.152 3.517 -3.379 1.00 0.00 C ATOM 762 CG PRO A 51 -8.193 2.024 -3.347 1.00 0.00 C ATOM 763 CD PRO A 51 -7.032 1.574 -2.464 1.00 0.00 C ATOM 0 HA PRO A 51 -6.146 4.136 -4.055 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.799 3.942 -2.612 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.502 3.897 -4.339 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.143 1.671 -2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.098 1.612 -4.352 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.372 1.331 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.555 0.679 -2.864 1.00 0.00 H new