USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 17 HIS : no HE2:sc= -10.7! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= -0.334 K(o=-0.33,f=-2.3!) USER MOD Single : A 20 MET CE :methyl 161:sc= -4.54 (180deg=-6.94!) USER MOD Single : A 22 ASN : amide:sc=-0.00218 K(o=-0.0022,f=-0.95) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.0783 F(o=-1.9!,f=-0.078) USER MOD Single : A 30 CYS SG : rot 122:sc= 0.543 USER MOD Single : A 34 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.31) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.373 K(o=-0.37,f=-3.2!) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 43 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-2.6!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.809 F(o=-2.5,f=-0.81) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.063 -3.968 -11.115 1.00 0.00 N ATOM 154 CA GLU A 14 6.377 -5.156 -10.636 1.00 0.00 C ATOM 155 C GLU A 14 7.105 -5.735 -9.421 1.00 0.00 C ATOM 156 O GLU A 14 6.520 -5.865 -8.347 1.00 0.00 O ATOM 157 CB GLU A 14 6.248 -6.200 -11.746 1.00 0.00 C ATOM 158 CG GLU A 14 4.844 -6.184 -12.354 1.00 0.00 C ATOM 159 CD GLU A 14 4.783 -5.256 -13.570 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.820 -4.027 -13.348 1.00 0.00 O ATOM 161 OE2 GLU A 14 4.702 -5.798 -14.693 1.00 0.00 O ATOM 0 HA GLU A 14 5.370 -4.872 -10.331 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.987 -6.003 -12.523 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.463 -7.191 -11.345 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.560 -7.194 -12.649 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.123 -5.856 -11.605 1.00 0.00 H new ATOM 168 N LEU A 15 8.370 -6.067 -9.631 1.00 0.00 N ATOM 169 CA LEU A 15 9.183 -6.629 -8.566 1.00 0.00 C ATOM 170 C LEU A 15 8.876 -5.900 -7.257 1.00 0.00 C ATOM 171 O LEU A 15 8.379 -6.504 -6.308 1.00 0.00 O ATOM 172 CB LEU A 15 10.664 -6.602 -8.952 1.00 0.00 C ATOM 173 CG LEU A 15 11.346 -7.965 -9.088 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.716 -8.784 -10.215 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.857 -7.806 -9.270 1.00 0.00 C ATOM 0 H LEU A 15 8.852 -5.958 -10.523 1.00 0.00 H new ATOM 0 HA LEU A 15 8.936 -7.679 -8.412 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.763 -6.072 -9.900 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.204 -6.021 -8.204 1.00 0.00 H new ATOM 0 HG LEU A 15 11.189 -8.519 -8.162 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.220 -9.748 -10.290 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.659 -8.943 -10.002 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.820 -8.246 -11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.318 -8.789 -9.364 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.056 -7.224 -10.170 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.275 -7.291 -8.405 1.00 0.00 H new ATOM 187 N ARG A 16 9.185 -4.611 -7.247 1.00 0.00 N ATOM 188 CA ARG A 16 8.948 -3.794 -6.070 1.00 0.00 C ATOM 189 C ARG A 16 7.590 -4.134 -5.452 1.00 0.00 C ATOM 190 O ARG A 16 7.506 -4.460 -4.269 1.00 0.00 O ATOM 191 CB ARG A 16 8.983 -2.304 -6.417 1.00 0.00 C ATOM 192 CG ARG A 16 9.220 -1.455 -5.167 1.00 0.00 C ATOM 193 CD ARG A 16 7.909 -1.200 -4.421 1.00 0.00 C ATOM 194 NE ARG A 16 7.663 0.256 -4.312 1.00 0.00 N ATOM 195 CZ ARG A 16 7.062 0.989 -5.259 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.642 0.407 -6.390 1.00 0.00 N ATOM 197 NH2 ARG A 16 6.882 2.304 -5.074 1.00 0.00 N ATOM 0 H ARG A 16 9.597 -4.113 -8.036 1.00 0.00 H new ATOM 0 HA ARG A 16 9.741 -4.008 -5.354 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.773 -2.115 -7.144 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.042 -2.014 -6.885 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.925 -1.961 -4.508 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.673 -0.505 -5.449 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.083 -1.678 -4.947 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.954 -1.645 -3.427 1.00 0.00 H new ATOM 0 HE ARG A 16 7.970 0.731 -3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.780 -0.594 -6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.184 0.965 -7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.202 2.746 -4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.425 2.862 -5.795 1.00 0.00 H new ATOM 211 N HIS A 17 6.560 -4.045 -6.281 1.00 0.00 N ATOM 212 CA HIS A 17 5.210 -4.340 -5.831 1.00 0.00 C ATOM 213 C HIS A 17 5.182 -5.711 -5.153 1.00 0.00 C ATOM 214 O HIS A 17 4.916 -5.811 -3.957 1.00 0.00 O ATOM 215 CB HIS A 17 4.215 -4.230 -6.988 1.00 0.00 C ATOM 216 CG HIS A 17 3.170 -5.320 -7.005 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.677 -5.868 -8.176 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.531 -5.957 -5.983 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.781 -6.792 -7.861 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.691 -6.845 -6.501 1.00 0.00 N ATOM 0 H HIS A 17 6.633 -3.773 -7.261 1.00 0.00 H new ATOM 0 HA HIS A 17 4.901 -3.602 -5.091 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.715 -3.263 -6.933 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.764 -4.253 -7.929 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.956 -5.605 -9.121 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.683 -5.771 -4.930 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.221 -7.397 -8.558 1.00 0.00 H new ATOM 228 N GLN A 18 5.461 -6.734 -5.948 1.00 0.00 N ATOM 229 CA GLN A 18 5.472 -8.095 -5.440 1.00 0.00 C ATOM 230 C GLN A 18 6.181 -8.151 -4.085 1.00 0.00 C ATOM 231 O GLN A 18 5.626 -8.656 -3.111 1.00 0.00 O ATOM 232 CB GLN A 18 6.127 -9.049 -6.441 1.00 0.00 C ATOM 233 CG GLN A 18 5.294 -10.320 -6.613 1.00 0.00 C ATOM 234 CD GLN A 18 6.155 -11.571 -6.424 1.00 0.00 C ATOM 235 OE1 GLN A 18 7.374 -11.521 -6.417 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.456 -12.691 -6.271 1.00 0.00 N ATOM 0 H GLN A 18 5.681 -6.647 -6.940 1.00 0.00 H new ATOM 0 HA GLN A 18 4.440 -8.418 -5.302 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.239 -8.551 -7.404 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.128 -9.310 -6.098 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.477 -10.324 -5.891 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.843 -10.332 -7.605 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.437 -12.662 -6.287 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.939 -13.579 -6.138 1.00 0.00 H new ATOM 245 N VAL A 19 7.396 -7.624 -4.067 1.00 0.00 N ATOM 246 CA VAL A 19 8.187 -7.607 -2.848 1.00 0.00 C ATOM 247 C VAL A 19 7.398 -6.899 -1.744 1.00 0.00 C ATOM 248 O VAL A 19 7.287 -7.411 -0.631 1.00 0.00 O ATOM 249 CB VAL A 19 9.549 -6.963 -3.116 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.329 -6.769 -1.814 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.356 -7.788 -4.121 1.00 0.00 C ATOM 0 H VAL A 19 7.853 -7.205 -4.877 1.00 0.00 H new ATOM 0 HA VAL A 19 8.385 -8.623 -2.507 1.00 0.00 H new ATOM 0 HB VAL A 19 9.375 -5.979 -3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.293 -6.310 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.763 -6.123 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.488 -7.736 -1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.320 -7.309 -4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.515 -8.791 -3.724 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.809 -7.853 -5.061 1.00 0.00 H new ATOM 261 N MET A 20 6.872 -5.734 -2.091 1.00 0.00 N ATOM 262 CA MET A 20 6.097 -4.951 -1.143 1.00 0.00 C ATOM 263 C MET A 20 4.996 -5.799 -0.502 1.00 0.00 C ATOM 264 O MET A 20 4.991 -6.001 0.712 1.00 0.00 O ATOM 265 CB MET A 20 5.468 -3.756 -1.862 1.00 0.00 C ATOM 266 CG MET A 20 6.241 -2.469 -1.565 1.00 0.00 C ATOM 267 SD MET A 20 5.572 -1.121 -2.525 1.00 0.00 S ATOM 268 CE MET A 20 3.827 -1.462 -2.366 1.00 0.00 C ATOM 0 H MET A 20 6.967 -5.313 -3.015 1.00 0.00 H new ATOM 0 HA MET A 20 6.765 -4.602 -0.356 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.457 -3.938 -2.937 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.431 -3.642 -1.547 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.180 -2.235 -0.502 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.296 -2.606 -1.801 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.258 -0.564 -2.604 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.548 -2.261 -3.053 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.608 -1.770 -1.343 1.00 0.00 H new ATOM 278 N ILE A 21 4.091 -6.272 -1.345 1.00 0.00 N ATOM 279 CA ILE A 21 2.988 -7.093 -0.876 1.00 0.00 C ATOM 280 C ILE A 21 3.497 -8.058 0.197 1.00 0.00 C ATOM 281 O ILE A 21 3.138 -7.937 1.367 1.00 0.00 O ATOM 282 CB ILE A 21 2.300 -7.789 -2.052 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.340 -6.835 -2.768 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.600 -9.071 -1.598 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.738 -7.493 -4.011 1.00 0.00 C ATOM 0 H ILE A 21 4.099 -6.102 -2.351 1.00 0.00 H new ATOM 0 HA ILE A 21 2.222 -6.472 -0.411 1.00 0.00 H new ATOM 0 HB ILE A 21 3.065 -8.078 -2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.542 -6.538 -2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.870 -5.927 -3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.119 -9.546 -2.453 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.333 -9.754 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.848 -8.829 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.060 -6.794 -4.501 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.537 -7.767 -4.700 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.188 -8.388 -3.719 1.00 0.00 H new ATOM 297 N ASN A 22 4.324 -8.996 -0.241 1.00 0.00 N ATOM 298 CA ASN A 22 4.886 -9.982 0.667 1.00 0.00 C ATOM 299 C ASN A 22 5.341 -9.285 1.951 1.00 0.00 C ATOM 300 O ASN A 22 4.948 -9.678 3.048 1.00 0.00 O ATOM 301 CB ASN A 22 6.102 -10.672 0.047 1.00 0.00 C ATOM 302 CG ASN A 22 6.325 -12.052 0.668 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.850 -12.360 1.748 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.073 -12.865 -0.074 1.00 0.00 N ATOM 0 H ASN A 22 4.618 -9.094 -1.213 1.00 0.00 H new ATOM 0 HA ASN A 22 4.117 -10.726 0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.958 -10.772 -1.029 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.989 -10.055 0.194 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.279 -13.809 0.253 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.440 -12.544 -0.970 1.00 0.00 H new ATOM 311 N GLN A 23 6.164 -8.262 1.771 1.00 0.00 N ATOM 312 CA GLN A 23 6.677 -7.507 2.902 1.00 0.00 C ATOM 313 C GLN A 23 5.530 -7.084 3.822 1.00 0.00 C ATOM 314 O GLN A 23 5.446 -7.537 4.963 1.00 0.00 O ATOM 315 CB GLN A 23 7.479 -6.292 2.431 1.00 0.00 C ATOM 316 CG GLN A 23 8.965 -6.632 2.301 1.00 0.00 C ATOM 317 CD GLN A 23 9.811 -5.362 2.191 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.836 -4.833 0.971 1.00 0.00 O flip ATOM 319 NE2 GLN A 23 10.401 -4.893 3.150 1.00 0.00 N flip ATOM 0 H GLN A 23 6.488 -7.938 0.860 1.00 0.00 H new ATOM 0 HA GLN A 23 7.352 -8.150 3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.095 -5.949 1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.351 -5.471 3.137 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.286 -7.213 3.166 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.123 -7.256 1.421 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.339 -5.350 4.060 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.956 -4.044 3.042 1.00 0.00 H new ATOM 328 N PHE A 24 4.676 -6.221 3.292 1.00 0.00 N ATOM 329 CA PHE A 24 3.538 -5.732 4.052 1.00 0.00 C ATOM 330 C PHE A 24 2.820 -6.881 4.764 1.00 0.00 C ATOM 331 O PHE A 24 2.316 -6.709 5.873 1.00 0.00 O ATOM 332 CB PHE A 24 2.576 -5.088 3.051 1.00 0.00 C ATOM 333 CG PHE A 24 1.531 -4.174 3.694 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.378 -4.701 4.187 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.754 -2.835 3.771 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.593 -3.853 4.783 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.784 -1.987 4.367 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.369 -2.514 4.860 1.00 0.00 C ATOM 0 H PHE A 24 4.749 -5.848 2.346 1.00 0.00 H new ATOM 0 HA PHE A 24 3.873 -5.023 4.809 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.153 -4.511 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.064 -5.875 2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.201 -5.765 4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.669 -2.417 3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.508 -4.271 5.175 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.961 -0.923 4.429 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.107 -1.869 5.313 1.00 0.00 H new ATOM 348 N VAL A 25 2.798 -8.026 4.098 1.00 0.00 N ATOM 349 CA VAL A 25 2.150 -9.202 4.654 1.00 0.00 C ATOM 350 C VAL A 25 3.004 -9.756 5.797 1.00 0.00 C ATOM 351 O VAL A 25 2.472 -10.241 6.794 1.00 0.00 O ATOM 352 CB VAL A 25 1.891 -10.228 3.549 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.289 -11.512 4.123 1.00 0.00 C ATOM 354 CG2 VAL A 25 0.995 -9.642 2.456 1.00 0.00 C ATOM 0 H VAL A 25 3.218 -8.165 3.179 1.00 0.00 H new ATOM 0 HA VAL A 25 1.177 -8.942 5.071 1.00 0.00 H new ATOM 0 HB VAL A 25 2.849 -10.482 3.096 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.115 -12.224 3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.979 -11.945 4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.344 -11.282 4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.827 -10.392 1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.039 -9.346 2.889 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.480 -8.770 2.017 1.00 0.00 H new ATOM 364 N LEU A 26 4.313 -9.666 5.613 1.00 0.00 N ATOM 365 CA LEU A 26 5.245 -10.152 6.616 1.00 0.00 C ATOM 366 C LEU A 26 5.290 -9.166 7.785 1.00 0.00 C ATOM 367 O LEU A 26 5.200 -9.566 8.944 1.00 0.00 O ATOM 368 CB LEU A 26 6.613 -10.426 5.988 1.00 0.00 C ATOM 369 CG LEU A 26 6.837 -11.845 5.462 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.116 -11.923 4.625 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.839 -12.860 6.607 1.00 0.00 C ATOM 0 H LEU A 26 4.750 -9.264 4.784 1.00 0.00 H new ATOM 0 HA LEU A 26 4.908 -11.107 7.018 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.759 -9.727 5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.381 -10.209 6.730 1.00 0.00 H new ATOM 0 HG LEU A 26 6.006 -12.102 4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.252 -12.942 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.037 -11.244 3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.971 -11.639 5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.000 -13.861 6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.638 -12.617 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.880 -12.827 7.125 1.00 0.00 H new ATOM 383 N ALA A 27 5.431 -7.894 7.439 1.00 0.00 N ATOM 384 CA ALA A 27 5.490 -6.847 8.445 1.00 0.00 C ATOM 385 C ALA A 27 4.254 -6.938 9.342 1.00 0.00 C ATOM 386 O ALA A 27 4.364 -6.869 10.565 1.00 0.00 O ATOM 387 CB ALA A 27 5.613 -5.486 7.758 1.00 0.00 C ATOM 0 H ALA A 27 5.506 -7.565 6.476 1.00 0.00 H new ATOM 0 HA ALA A 27 6.368 -6.973 9.079 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.657 -4.700 8.512 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.522 -5.463 7.156 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.748 -5.323 7.115 1.00 0.00 H new ATOM 393 N ALA A 28 3.105 -7.091 8.699 1.00 0.00 N ATOM 394 CA ALA A 28 1.850 -7.191 9.424 1.00 0.00 C ATOM 395 C ALA A 28 1.636 -8.640 9.866 1.00 0.00 C ATOM 396 O ALA A 28 1.782 -8.962 11.044 1.00 0.00 O ATOM 397 CB ALA A 28 0.710 -6.675 8.544 1.00 0.00 C ATOM 0 H ALA A 28 3.017 -7.148 7.684 1.00 0.00 H new ATOM 0 HA ALA A 28 1.874 -6.573 10.321 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.232 -6.750 9.088 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.896 -5.633 8.282 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.653 -7.273 7.635 1.00 0.00 H new ATOM 403 N GLY A 29 1.293 -9.476 8.897 1.00 0.00 N ATOM 404 CA GLY A 29 1.057 -10.884 9.171 1.00 0.00 C ATOM 405 C GLY A 29 -0.375 -11.281 8.807 1.00 0.00 C ATOM 406 O GLY A 29 -0.991 -12.094 9.494 1.00 0.00 O ATOM 0 H GLY A 29 1.173 -9.206 7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.762 -11.492 8.604 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.238 -11.088 10.226 1.00 0.00 H new ATOM 410 N CYS A 30 -0.862 -10.689 7.726 1.00 0.00 N ATOM 411 CA CYS A 30 -2.210 -10.971 7.262 1.00 0.00 C ATOM 412 C CYS A 30 -2.113 -11.729 5.937 1.00 0.00 C ATOM 413 O CYS A 30 -1.021 -12.092 5.504 1.00 0.00 O ATOM 414 CB CYS A 30 -3.042 -9.693 7.129 1.00 0.00 C ATOM 415 SG CYS A 30 -4.023 -9.424 8.650 1.00 0.00 S ATOM 0 H CYS A 30 -0.347 -10.016 7.158 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.728 -11.588 7.996 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.387 -8.840 6.953 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.705 -9.769 6.267 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.725 -8.266 9.159 1.00 0.00 H new ATOM 421 N ALA A 31 -3.271 -11.946 5.330 1.00 0.00 N ATOM 422 CA ALA A 31 -3.330 -12.654 4.063 1.00 0.00 C ATOM 423 C ALA A 31 -2.543 -11.873 3.009 1.00 0.00 C ATOM 424 O ALA A 31 -2.437 -10.650 3.089 1.00 0.00 O ATOM 425 CB ALA A 31 -4.792 -12.864 3.662 1.00 0.00 C ATOM 0 H ALA A 31 -4.175 -11.644 5.692 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.872 -13.639 4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.836 -13.395 2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.299 -13.450 4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.284 -11.897 3.560 1.00 0.00 H new ATOM 431 N ALA A 32 -2.012 -12.611 2.045 1.00 0.00 N ATOM 432 CA ALA A 32 -1.238 -12.002 0.977 1.00 0.00 C ATOM 433 C ALA A 32 -2.171 -11.191 0.075 1.00 0.00 C ATOM 434 O ALA A 32 -1.791 -10.136 -0.430 1.00 0.00 O ATOM 435 CB ALA A 32 -0.484 -13.089 0.209 1.00 0.00 C ATOM 0 H ALA A 32 -2.103 -13.625 1.981 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.495 -11.316 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.097 -12.632 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.186 -13.616 0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.197 -13.795 -0.217 1.00 0.00 H new ATOM 441 N ASP A 33 -3.375 -11.716 -0.101 1.00 0.00 N ATOM 442 CA ASP A 33 -4.365 -11.055 -0.933 1.00 0.00 C ATOM 443 C ASP A 33 -4.686 -9.680 -0.343 1.00 0.00 C ATOM 444 O ASP A 33 -4.946 -8.730 -1.079 1.00 0.00 O ATOM 445 CB ASP A 33 -5.665 -11.860 -0.988 1.00 0.00 C ATOM 446 CG ASP A 33 -6.145 -12.218 -2.396 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.371 -12.898 -3.103 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.275 -11.803 -2.733 1.00 0.00 O ATOM 0 H ASP A 33 -3.687 -12.592 0.319 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.953 -10.965 -1.938 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.528 -12.781 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.448 -11.291 -0.487 1.00 0.00 H new ATOM 453 N GLN A 34 -4.656 -9.618 0.981 1.00 0.00 N ATOM 454 CA GLN A 34 -4.940 -8.376 1.678 1.00 0.00 C ATOM 455 C GLN A 34 -3.958 -7.286 1.242 1.00 0.00 C ATOM 456 O GLN A 34 -4.369 -6.183 0.884 1.00 0.00 O ATOM 457 CB GLN A 34 -4.898 -8.576 3.195 1.00 0.00 C ATOM 458 CG GLN A 34 -6.162 -9.282 3.689 1.00 0.00 C ATOM 459 CD GLN A 34 -7.391 -8.387 3.520 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.592 -7.421 4.237 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.201 -8.762 2.533 1.00 0.00 N ATOM 0 H GLN A 34 -4.439 -10.408 1.588 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.948 -8.057 1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.020 -9.163 3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.799 -7.610 3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.305 -10.210 3.135 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.046 -9.552 4.739 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.973 -9.582 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.049 -8.230 2.339 1.00 0.00 H new ATOM 470 N ALA A 35 -2.680 -7.633 1.287 1.00 0.00 N ATOM 471 CA ALA A 35 -1.637 -6.698 0.901 1.00 0.00 C ATOM 472 C ALA A 35 -2.084 -5.927 -0.343 1.00 0.00 C ATOM 473 O ALA A 35 -2.364 -4.731 -0.270 1.00 0.00 O ATOM 474 CB ALA A 35 -0.328 -7.457 0.678 1.00 0.00 C ATOM 0 H ALA A 35 -2.343 -8.549 1.585 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.461 -5.971 1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.454 -6.756 0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.039 -7.963 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.465 -8.194 -0.113 1.00 0.00 H new ATOM 480 N LYS A 36 -2.137 -6.644 -1.456 1.00 0.00 N ATOM 481 CA LYS A 36 -2.545 -6.042 -2.714 1.00 0.00 C ATOM 482 C LYS A 36 -3.736 -5.114 -2.468 1.00 0.00 C ATOM 483 O LYS A 36 -3.633 -3.902 -2.657 1.00 0.00 O ATOM 484 CB LYS A 36 -2.815 -7.124 -3.763 1.00 0.00 C ATOM 485 CG LYS A 36 -2.902 -6.518 -5.165 1.00 0.00 C ATOM 486 CD LYS A 36 -2.310 -7.466 -6.209 1.00 0.00 C ATOM 487 CE LYS A 36 -3.077 -7.375 -7.530 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.193 -6.881 -8.610 1.00 0.00 N ATOM 0 H LYS A 36 -1.904 -7.635 -1.513 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.741 -5.429 -3.121 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.021 -7.870 -3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.746 -7.640 -3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.943 -6.306 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.369 -5.567 -5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.261 -7.220 -6.376 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.342 -8.490 -5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.473 -8.355 -7.796 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.931 -6.707 -7.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.729 -6.825 -9.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.836 -5.936 -8.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.392 -7.534 -8.729 1.00 0.00 H new ATOM 502 N GLN A 37 -4.839 -5.717 -2.051 1.00 0.00 N ATOM 503 CA GLN A 37 -6.049 -4.959 -1.777 1.00 0.00 C ATOM 504 C GLN A 37 -5.714 -3.692 -0.987 1.00 0.00 C ATOM 505 O GLN A 37 -6.058 -2.587 -1.403 1.00 0.00 O ATOM 506 CB GLN A 37 -7.075 -5.815 -1.033 1.00 0.00 C ATOM 507 CG GLN A 37 -7.300 -7.148 -1.748 1.00 0.00 C ATOM 508 CD GLN A 37 -8.760 -7.301 -2.178 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.606 -6.467 -1.900 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.008 -8.410 -2.869 1.00 0.00 N ATOM 0 H GLN A 37 -4.921 -6.722 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.493 -4.664 -2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.731 -5.998 -0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.019 -5.275 -0.958 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.652 -7.210 -2.622 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.024 -7.970 -1.088 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.253 -9.067 -3.067 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.953 -8.604 -3.201 1.00 0.00 H new ATOM 519 N LEU A 38 -5.047 -3.896 0.140 1.00 0.00 N ATOM 520 CA LEU A 38 -4.662 -2.784 0.993 1.00 0.00 C ATOM 521 C LEU A 38 -3.849 -1.778 0.175 1.00 0.00 C ATOM 522 O LEU A 38 -4.290 -0.650 -0.044 1.00 0.00 O ATOM 523 CB LEU A 38 -3.936 -3.292 2.240 1.00 0.00 C ATOM 524 CG LEU A 38 -4.808 -3.516 3.478 1.00 0.00 C ATOM 525 CD1 LEU A 38 -5.913 -4.534 3.193 1.00 0.00 C ATOM 526 CD2 LEU A 38 -3.955 -3.919 4.683 1.00 0.00 C ATOM 0 H LEU A 38 -4.764 -4.814 0.482 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.545 -2.260 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.443 -4.232 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.152 -2.579 2.496 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.295 -2.573 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.518 -4.675 4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.544 -4.169 2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.466 -5.485 2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.598 -4.072 5.549 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.422 -4.843 4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.236 -3.129 4.900 1.00 0.00 H new ATOM 538 N LEU A 39 -2.677 -2.222 -0.253 1.00 0.00 N ATOM 539 CA LEU A 39 -1.798 -1.374 -1.041 1.00 0.00 C ATOM 540 C LEU A 39 -2.617 -0.661 -2.120 1.00 0.00 C ATOM 541 O LEU A 39 -2.707 0.565 -2.126 1.00 0.00 O ATOM 542 CB LEU A 39 -0.626 -2.186 -1.596 1.00 0.00 C ATOM 543 CG LEU A 39 0.514 -2.473 -0.616 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.407 -3.603 -1.130 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.312 -1.202 -0.316 1.00 0.00 C ATOM 0 H LEU A 39 -2.315 -3.158 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.352 -0.601 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.011 -3.137 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.216 -1.654 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 39 0.079 -2.810 0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.209 -3.787 -0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.814 -4.509 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.836 -3.319 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.116 -1.434 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.736 -0.812 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.653 -0.454 0.124 1.00 0.00 H new ATOM 557 N GLN A 40 -3.193 -1.461 -3.005 1.00 0.00 N ATOM 558 CA GLN A 40 -4.001 -0.922 -4.086 1.00 0.00 C ATOM 559 C GLN A 40 -5.060 0.033 -3.531 1.00 0.00 C ATOM 560 O GLN A 40 -5.355 1.060 -4.141 1.00 0.00 O ATOM 561 CB GLN A 40 -4.648 -2.045 -4.899 1.00 0.00 C ATOM 562 CG GLN A 40 -4.462 -1.812 -6.400 1.00 0.00 C ATOM 563 CD GLN A 40 -5.202 -2.874 -7.216 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.139 -3.506 -6.756 1.00 0.00 O ATOM 565 NE2 GLN A 40 -4.731 -3.035 -8.449 1.00 0.00 N ATOM 0 H GLN A 40 -3.116 -2.478 -2.996 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.349 -0.362 -4.756 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.208 -3.002 -4.619 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.711 -2.102 -4.665 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.831 -0.821 -6.666 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.400 -1.834 -6.646 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.943 -2.473 -8.771 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.157 -3.721 -9.072 1.00 0.00 H new ATOM 574 N ALA A 41 -5.602 -0.338 -2.381 1.00 0.00 N ATOM 575 CA ALA A 41 -6.621 0.473 -1.737 1.00 0.00 C ATOM 576 C ALA A 41 -5.947 1.532 -0.863 1.00 0.00 C ATOM 577 O ALA A 41 -6.607 2.194 -0.064 1.00 0.00 O ATOM 578 CB ALA A 41 -7.563 -0.430 -0.938 1.00 0.00 C ATOM 0 H ALA A 41 -5.355 -1.190 -1.878 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.223 0.995 -2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.327 0.178 -0.455 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.039 -1.144 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.995 -0.968 -0.179 1.00 0.00 H new ATOM 584 N ALA A 42 -4.641 1.659 -1.044 1.00 0.00 N ATOM 585 CA ALA A 42 -3.870 2.627 -0.282 1.00 0.00 C ATOM 586 C ALA A 42 -2.831 3.279 -1.196 1.00 0.00 C ATOM 587 O ALA A 42 -1.781 3.721 -0.732 1.00 0.00 O ATOM 588 CB ALA A 42 -3.232 1.935 0.925 1.00 0.00 C ATOM 0 H ALA A 42 -4.097 1.108 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.516 3.418 0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.654 2.661 1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.013 1.514 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.574 1.137 0.581 1.00 0.00 H new ATOM 594 N HIS A 43 -3.161 3.319 -2.479 1.00 0.00 N ATOM 595 CA HIS A 43 -2.269 3.910 -3.462 1.00 0.00 C ATOM 596 C HIS A 43 -0.884 3.271 -3.349 1.00 0.00 C ATOM 597 O HIS A 43 0.108 3.848 -3.792 1.00 0.00 O ATOM 598 CB HIS A 43 -2.234 5.433 -3.317 1.00 0.00 C ATOM 599 CG HIS A 43 -3.324 5.991 -2.434 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.144 6.232 -1.083 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.606 6.354 -2.723 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.274 6.717 -0.591 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.180 6.792 -1.608 1.00 0.00 N ATOM 0 H HIS A 43 -4.033 2.952 -2.860 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.643 3.707 -4.466 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.266 5.727 -2.911 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.315 5.884 -4.306 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.075 6.295 -3.694 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.448 7.003 0.436 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.139 7.129 -1.526 1.00 0.00 H new ATOM 611 N TRP A 44 -0.860 2.088 -2.753 1.00 0.00 N ATOM 612 CA TRP A 44 0.387 1.364 -2.576 1.00 0.00 C ATOM 613 C TRP A 44 1.232 2.122 -1.550 1.00 0.00 C ATOM 614 O TRP A 44 2.460 2.073 -1.594 1.00 0.00 O ATOM 615 CB TRP A 44 1.104 1.170 -3.914 1.00 0.00 C ATOM 616 CG TRP A 44 0.277 0.418 -4.959 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.672 0.907 -5.769 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.366 -0.987 -5.277 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.200 -0.075 -6.581 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.548 -1.264 -6.273 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.192 -1.991 -4.741 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.724 -2.541 -6.819 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.004 -3.262 -5.297 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.088 -3.557 -6.300 1.00 0.00 C ATOM 0 H TRP A 44 -1.685 1.613 -2.386 1.00 0.00 H new ATOM 0 HA TRP A 44 0.199 0.359 -2.199 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.375 2.147 -4.314 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.033 0.627 -3.741 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.984 1.941 -5.784 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.934 0.048 -7.279 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.914 -1.797 -3.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.447 -2.732 -7.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.613 -4.070 -4.920 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.003 -4.565 -6.677 1.00 0.00 H new ATOM 635 N GLN A 45 0.540 2.805 -0.650 1.00 0.00 N ATOM 636 CA GLN A 45 1.211 3.573 0.385 1.00 0.00 C ATOM 637 C GLN A 45 1.495 2.689 1.601 1.00 0.00 C ATOM 638 O GLN A 45 0.832 2.812 2.630 1.00 0.00 O ATOM 639 CB GLN A 45 0.387 4.800 0.779 1.00 0.00 C ATOM 640 CG GLN A 45 0.275 5.783 -0.388 1.00 0.00 C ATOM 641 CD GLN A 45 1.640 6.023 -1.036 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.952 5.142 -1.983 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.363 6.946 -0.699 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.479 2.843 -0.616 1.00 0.00 H new ATOM 0 HA GLN A 45 2.162 3.928 -0.012 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.609 4.488 1.093 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.850 5.295 1.633 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.421 5.393 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.134 6.729 -0.033 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.063 7.587 0.036 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.268 7.077 -1.152 1.00 0.00 H new ATOM 652 N PHE A 46 2.480 1.817 1.443 1.00 0.00 N ATOM 653 CA PHE A 46 2.859 0.913 2.515 1.00 0.00 C ATOM 654 C PHE A 46 2.739 1.598 3.878 1.00 0.00 C ATOM 655 O PHE A 46 1.940 1.185 4.717 1.00 0.00 O ATOM 656 CB PHE A 46 4.320 0.526 2.279 1.00 0.00 C ATOM 657 CG PHE A 46 4.729 -0.792 2.939 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.928 -0.847 4.283 1.00 0.00 C ATOM 659 CD2 PHE A 46 4.894 -1.910 2.181 1.00 0.00 C ATOM 660 CE1 PHE A 46 5.308 -2.071 4.895 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.274 -3.133 2.793 1.00 0.00 C ATOM 662 CZ PHE A 46 5.473 -3.188 4.137 1.00 0.00 C ATOM 0 H PHE A 46 3.027 1.718 0.588 1.00 0.00 H new ATOM 0 HA PHE A 46 2.203 0.043 2.517 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.497 0.453 1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.962 1.323 2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.797 0.040 4.885 1.00 0.00 H new ATOM 0 HD2 PHE A 46 4.736 -1.867 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.466 -2.115 5.962 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.405 -4.020 2.191 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.762 -4.119 4.602 1.00 0.00 H new ATOM 672 N GLU A 47 3.546 2.634 4.057 1.00 0.00 N ATOM 673 CA GLU A 47 3.541 3.381 5.303 1.00 0.00 C ATOM 674 C GLU A 47 2.105 3.590 5.791 1.00 0.00 C ATOM 675 O GLU A 47 1.736 3.118 6.865 1.00 0.00 O ATOM 676 CB GLU A 47 4.266 4.718 5.145 1.00 0.00 C ATOM 677 CG GLU A 47 5.763 4.506 4.908 1.00 0.00 C ATOM 678 CD GLU A 47 6.581 4.991 6.106 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.224 6.063 6.641 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.546 4.279 6.460 1.00 0.00 O ATOM 0 H GLU A 47 4.208 2.974 3.359 1.00 0.00 H new ATOM 0 HA GLU A 47 4.079 2.801 6.053 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.837 5.272 4.310 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.118 5.324 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.961 3.449 4.732 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.072 5.042 4.011 1.00 0.00 H new ATOM 687 N THR A 48 1.335 4.297 4.977 1.00 0.00 N ATOM 688 CA THR A 48 -0.051 4.574 5.312 1.00 0.00 C ATOM 689 C THR A 48 -0.827 3.269 5.494 1.00 0.00 C ATOM 690 O THR A 48 -1.356 3.001 6.572 1.00 0.00 O ATOM 691 CB THR A 48 -0.629 5.478 4.221 1.00 0.00 C ATOM 692 OG1 THR A 48 0.132 6.678 4.324 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.063 5.919 4.525 1.00 0.00 C ATOM 0 H THR A 48 1.645 4.686 4.087 1.00 0.00 H new ATOM 0 HA THR A 48 -0.131 5.098 6.265 1.00 0.00 H new ATOM 0 HB THR A 48 -0.605 4.954 3.266 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.176 7.320 3.650 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.425 6.558 3.720 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.704 5.041 4.608 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.082 6.472 5.464 1.00 0.00 H new ATOM 701 N ALA A 49 -0.871 2.490 4.423 1.00 0.00 N ATOM 702 CA ALA A 49 -1.574 1.218 4.451 1.00 0.00 C ATOM 703 C ALA A 49 -1.286 0.510 5.776 1.00 0.00 C ATOM 704 O ALA A 49 -2.209 0.088 6.472 1.00 0.00 O ATOM 705 CB ALA A 49 -1.160 0.379 3.240 1.00 0.00 C ATOM 0 H ALA A 49 -0.431 2.715 3.530 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.651 1.373 4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.687 -0.575 3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.412 0.913 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.085 0.200 3.271 1.00 0.00 H new ATOM 711 N LEU A 50 -0.002 0.402 6.086 1.00 0.00 N ATOM 712 CA LEU A 50 0.419 -0.248 7.316 1.00 0.00 C ATOM 713 C LEU A 50 -0.159 0.512 8.512 1.00 0.00 C ATOM 714 O LEU A 50 -0.772 -0.087 9.394 1.00 0.00 O ATOM 715 CB LEU A 50 1.942 -0.388 7.353 1.00 0.00 C ATOM 716 CG LEU A 50 2.480 -1.720 7.880 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.198 -2.854 6.892 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.967 -1.614 8.223 1.00 0.00 C ATOM 0 H LEU A 50 0.760 0.754 5.507 1.00 0.00 H new ATOM 0 HA LEU A 50 0.028 -1.264 7.364 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.326 -0.238 6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.346 0.414 7.970 1.00 0.00 H new ATOM 0 HG LEU A 50 1.954 -1.960 8.804 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.590 -3.790 7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.122 -2.946 6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.680 -2.635 5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.324 -2.574 8.595 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.528 -1.340 7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.110 -0.852 8.989 1.00 0.00 H new ATOM 730 N SER A 51 0.059 1.819 8.503 1.00 0.00 N ATOM 731 CA SER A 51 -0.432 2.666 9.577 1.00 0.00 C ATOM 732 C SER A 51 -1.927 2.425 9.792 1.00 0.00 C ATOM 733 O SER A 51 -2.365 2.175 10.914 1.00 0.00 O ATOM 734 CB SER A 51 -0.170 4.143 9.276 1.00 0.00 C ATOM 735 OG SER A 51 -0.220 4.945 10.453 1.00 0.00 O ATOM 0 H SER A 51 0.569 2.312 7.770 1.00 0.00 H new ATOM 0 HA SER A 51 0.105 2.408 10.489 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.808 4.249 8.806 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.909 4.504 8.560 1.00 0.00 H new ATOM 0 HG SER A 51 -0.046 5.881 10.219 1.00 0.00 H new ATOM 741 N THR A 52 -2.671 2.509 8.698 1.00 0.00 N ATOM 742 CA THR A 52 -4.108 2.303 8.753 1.00 0.00 C ATOM 743 C THR A 52 -4.426 0.867 9.173 1.00 0.00 C ATOM 744 O THR A 52 -4.996 0.640 10.239 1.00 0.00 O ATOM 745 CB THR A 52 -4.692 2.680 7.389 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.638 4.104 7.370 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.185 2.362 7.284 1.00 0.00 C ATOM 0 H THR A 52 -2.305 2.717 7.769 1.00 0.00 H new ATOM 0 HA THR A 52 -4.570 2.939 9.508 1.00 0.00 H new ATOM 0 HB THR A 52 -4.152 2.151 6.604 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.996 4.434 6.519 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.550 2.649 6.298 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.341 1.293 7.432 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.730 2.917 8.047 1.00 0.00 H new ATOM 755 N PHE A 53 -4.042 -0.066 8.314 1.00 0.00 N ATOM 756 CA PHE A 53 -4.279 -1.474 8.583 1.00 0.00 C ATOM 757 C PHE A 53 -4.087 -1.788 10.068 1.00 0.00 C ATOM 758 O PHE A 53 -4.971 -2.358 10.705 1.00 0.00 O ATOM 759 CB PHE A 53 -3.251 -2.264 7.770 1.00 0.00 C ATOM 760 CG PHE A 53 -2.972 -3.666 8.315 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.866 -4.669 8.102 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.829 -3.910 9.011 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.606 -5.970 8.607 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.570 -5.212 9.516 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.464 -6.214 9.303 1.00 0.00 C ATOM 0 H PHE A 53 -3.568 0.126 7.431 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.301 -1.738 8.312 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.603 -2.348 6.742 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.317 -1.703 7.742 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.773 -4.476 7.549 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.119 -3.114 9.180 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.316 -6.766 8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.663 -5.406 10.069 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.267 -7.204 9.687 1.00 0.00 H new ATOM 775 N PHE A 54 -2.926 -1.403 10.577 1.00 0.00 N ATOM 776 CA PHE A 54 -2.606 -1.636 11.975 1.00 0.00 C ATOM 777 C PHE A 54 -3.689 -1.057 12.889 1.00 0.00 C ATOM 778 O PHE A 54 -4.206 -1.752 13.761 1.00 0.00 O ATOM 779 CB PHE A 54 -1.283 -0.923 12.257 1.00 0.00 C ATOM 780 CG PHE A 54 -0.049 -1.814 12.097 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.014 -3.009 12.742 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.984 -1.410 11.310 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.159 -3.836 12.594 1.00 0.00 C ATOM 784 CE2 PHE A 54 2.129 -2.237 11.162 1.00 0.00 C ATOM 785 CZ PHE A 54 2.192 -3.433 11.807 1.00 0.00 C ATOM 0 H PHE A 54 -2.195 -0.931 10.046 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.539 -2.707 12.168 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.192 -0.070 11.585 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.304 -0.528 13.273 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.807 -3.329 13.367 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.934 -0.461 10.798 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.209 -4.785 13.107 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.950 -1.916 10.537 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.062 -4.062 11.694 1.00 0.00 H new