USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 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= -11! C(o=-11!,f=-13!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.25 (180deg=-4.53!) USER MOD Single : A 22 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 132:sc= 0.015 USER MOD Single : A 34 GLN : amide:sc= -0.505 X(o=-0.5,f=-0.5) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.225 K(o=-0.23,f=-1.7!) USER MOD Single : A 40 GLN : amide:sc=-0.00734 X(o=-0.0073,f=0) USER MOD Single : A 43 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-3.5!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.892 F(o=-2.6!,f=-0.89) 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 83:sc= 0.0898 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.000 -4.703 -11.356 1.00 0.00 N ATOM 154 CA GLU A 14 6.351 -5.859 -10.761 1.00 0.00 C ATOM 155 C GLU A 14 7.084 -6.280 -9.485 1.00 0.00 C ATOM 156 O GLU A 14 6.486 -6.336 -8.412 1.00 0.00 O ATOM 157 CB GLU A 14 6.274 -7.018 -11.757 1.00 0.00 C ATOM 158 CG GLU A 14 5.361 -8.129 -11.235 1.00 0.00 C ATOM 159 CD GLU A 14 5.403 -9.351 -12.155 1.00 0.00 C ATOM 160 OE1 GLU A 14 6.364 -10.136 -12.012 1.00 0.00 O ATOM 161 OE2 GLU A 14 4.472 -9.471 -12.981 1.00 0.00 O ATOM 0 HA GLU A 14 5.330 -5.583 -10.497 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.900 -6.655 -12.715 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.273 -7.417 -11.935 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.669 -8.416 -10.230 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.338 -7.760 -11.162 1.00 0.00 H new ATOM 168 N LEU A 15 8.367 -6.567 -9.645 1.00 0.00 N ATOM 169 CA LEU A 15 9.187 -6.981 -8.520 1.00 0.00 C ATOM 170 C LEU A 15 8.828 -6.138 -7.295 1.00 0.00 C ATOM 171 O LEU A 15 8.288 -6.655 -6.318 1.00 0.00 O ATOM 172 CB LEU A 15 10.671 -6.928 -8.890 1.00 0.00 C ATOM 173 CG LEU A 15 11.646 -6.741 -7.725 1.00 0.00 C ATOM 174 CD1 LEU A 15 12.671 -7.876 -7.680 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.316 -5.366 -7.787 1.00 0.00 C ATOM 0 H LEU A 15 8.859 -6.521 -10.537 1.00 0.00 H new ATOM 0 HA LEU A 15 8.984 -8.020 -8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.929 -7.851 -9.409 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.820 -6.112 -9.597 1.00 0.00 H new ATOM 0 HG LEU A 15 11.079 -6.782 -6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.352 -7.719 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.155 -8.828 -7.554 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.238 -7.891 -8.611 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.004 -5.258 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.867 -5.272 -8.723 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.555 -4.588 -7.734 1.00 0.00 H new ATOM 187 N ARG A 16 9.143 -4.855 -7.386 1.00 0.00 N ATOM 188 CA ARG A 16 8.860 -3.935 -6.298 1.00 0.00 C ATOM 189 C ARG A 16 7.506 -4.262 -5.665 1.00 0.00 C ATOM 190 O ARG A 16 7.425 -4.527 -4.466 1.00 0.00 O ATOM 191 CB ARG A 16 8.849 -2.486 -6.789 1.00 0.00 C ATOM 192 CG ARG A 16 9.042 -1.511 -5.626 1.00 0.00 C ATOM 193 CD ARG A 16 7.695 -1.001 -5.109 1.00 0.00 C ATOM 194 NE ARG A 16 7.516 0.420 -5.482 1.00 0.00 N ATOM 195 CZ ARG A 16 6.324 1.024 -5.590 1.00 0.00 C ATOM 196 NH1 ARG A 16 5.200 0.334 -5.355 1.00 0.00 N ATOM 197 NH2 ARG A 16 6.257 2.318 -5.934 1.00 0.00 N ATOM 0 H ARG A 16 9.592 -4.430 -8.197 1.00 0.00 H new ATOM 0 HA ARG A 16 9.650 -4.048 -5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.641 -2.342 -7.524 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.905 -2.276 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.582 -2.005 -4.818 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.654 -0.669 -5.950 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.885 -1.600 -5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.647 -1.110 -4.026 1.00 0.00 H new ATOM 0 HE ARG A 16 8.352 0.974 -5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.251 -0.651 -5.094 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.293 0.793 -5.437 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.113 2.843 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.350 2.778 -6.016 1.00 0.00 H new ATOM 211 N HIS A 17 6.477 -4.232 -6.498 1.00 0.00 N ATOM 212 CA HIS A 17 5.130 -4.522 -6.036 1.00 0.00 C ATOM 213 C HIS A 17 5.135 -5.817 -5.221 1.00 0.00 C ATOM 214 O HIS A 17 4.909 -5.796 -4.012 1.00 0.00 O ATOM 215 CB HIS A 17 4.149 -4.564 -7.209 1.00 0.00 C ATOM 216 CG HIS A 17 3.058 -5.598 -7.062 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.467 -6.223 -8.145 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.460 -6.109 -5.948 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.554 -7.070 -7.692 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.551 -6.997 -6.330 1.00 0.00 N ATOM 0 H HIS A 17 6.549 -4.011 -7.491 1.00 0.00 H new ATOM 0 HA HIS A 17 4.787 -3.721 -5.381 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.691 -3.581 -7.321 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.704 -4.764 -8.126 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.695 -6.060 -9.126 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.688 -5.837 -4.928 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.923 -7.706 -8.295 1.00 0.00 H new ATOM 228 N GLN A 18 5.396 -6.915 -5.916 1.00 0.00 N ATOM 229 CA GLN A 18 5.434 -8.217 -5.273 1.00 0.00 C ATOM 230 C GLN A 18 6.179 -8.129 -3.939 1.00 0.00 C ATOM 231 O GLN A 18 5.625 -8.460 -2.892 1.00 0.00 O ATOM 232 CB GLN A 18 6.071 -9.263 -6.189 1.00 0.00 C ATOM 233 CG GLN A 18 5.126 -10.445 -6.412 1.00 0.00 C ATOM 234 CD GLN A 18 5.911 -11.736 -6.657 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.189 -12.505 -5.752 1.00 0.00 O ATOM 236 NE2 GLN A 18 6.251 -11.929 -7.928 1.00 0.00 N ATOM 0 H GLN A 18 5.583 -6.929 -6.919 1.00 0.00 H new ATOM 0 HA GLN A 18 4.410 -8.532 -5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.322 -8.808 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.004 -9.616 -5.750 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.480 -10.568 -5.543 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.478 -10.242 -7.265 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.986 -11.245 -8.636 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.777 -12.761 -8.195 1.00 0.00 H new ATOM 245 N VAL A 19 7.423 -7.680 -4.021 1.00 0.00 N ATOM 246 CA VAL A 19 8.249 -7.544 -2.834 1.00 0.00 C ATOM 247 C VAL A 19 7.449 -6.835 -1.739 1.00 0.00 C ATOM 248 O VAL A 19 7.328 -7.344 -0.626 1.00 0.00 O ATOM 249 CB VAL A 19 9.553 -6.823 -3.184 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.360 -6.507 -1.923 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.382 -7.641 -4.175 1.00 0.00 C ATOM 0 H VAL A 19 7.879 -7.406 -4.891 1.00 0.00 H new ATOM 0 HA VAL A 19 8.528 -8.525 -2.449 1.00 0.00 H new ATOM 0 HB VAL A 19 9.296 -5.878 -3.662 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.282 -5.995 -2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.772 -5.866 -1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.602 -7.434 -1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.303 -7.106 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.625 -8.608 -3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.810 -7.792 -5.090 1.00 0.00 H new ATOM 261 N MET A 20 6.923 -5.672 -2.094 1.00 0.00 N ATOM 262 CA MET A 20 6.138 -4.888 -1.156 1.00 0.00 C ATOM 263 C MET A 20 5.070 -5.751 -0.480 1.00 0.00 C ATOM 264 O MET A 20 5.120 -5.973 0.729 1.00 0.00 O ATOM 265 CB MET A 20 5.466 -3.730 -1.895 1.00 0.00 C ATOM 266 CG MET A 20 6.211 -2.416 -1.648 1.00 0.00 C ATOM 267 SD MET A 20 5.471 -1.105 -2.608 1.00 0.00 S ATOM 268 CE MET A 20 3.743 -1.481 -2.366 1.00 0.00 C ATOM 0 H MET A 20 7.025 -5.254 -3.019 1.00 0.00 H new ATOM 0 HA MET A 20 6.806 -4.500 -0.387 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.440 -3.942 -2.964 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.432 -3.634 -1.564 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.179 -2.164 -0.588 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.261 -2.527 -1.918 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.142 -0.607 -2.616 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.458 -2.313 -3.009 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.572 -1.753 -1.324 1.00 0.00 H new ATOM 278 N ILE A 21 4.130 -6.214 -1.290 1.00 0.00 N ATOM 279 CA ILE A 21 3.052 -7.047 -0.785 1.00 0.00 C ATOM 280 C ILE A 21 3.620 -8.064 0.206 1.00 0.00 C ATOM 281 O ILE A 21 3.256 -8.062 1.381 1.00 0.00 O ATOM 282 CB ILE A 21 2.279 -7.683 -1.943 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.391 -6.650 -2.642 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.479 -8.897 -1.467 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.592 -7.294 -3.777 1.00 0.00 C ATOM 0 H ILE A 21 4.092 -6.028 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 21 2.326 -6.442 -0.241 1.00 0.00 H new ATOM 0 HB ILE A 21 2.999 -8.040 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.708 -6.203 -1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.008 -5.843 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.939 -9.330 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.159 -9.640 -1.051 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.768 -8.587 -0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.031 -6.539 -4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.278 -7.718 -4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.042 -8.084 -3.373 1.00 0.00 H new ATOM 297 N ASN A 22 4.504 -8.910 -0.303 1.00 0.00 N ATOM 298 CA ASN A 22 5.126 -9.930 0.523 1.00 0.00 C ATOM 299 C ASN A 22 5.605 -9.299 1.831 1.00 0.00 C ATOM 300 O ASN A 22 5.337 -9.822 2.912 1.00 0.00 O ATOM 301 CB ASN A 22 6.340 -10.542 -0.179 1.00 0.00 C ATOM 302 CG ASN A 22 6.554 -11.992 0.259 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.679 -12.635 0.816 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.762 -12.470 -0.023 1.00 0.00 N ATOM 0 H ASN A 22 4.804 -8.909 -1.278 1.00 0.00 H new ATOM 0 HA ASN A 22 4.387 -10.709 0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.198 -10.502 -1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.230 -9.955 0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.003 -13.429 0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.448 -11.878 -0.491 1.00 0.00 H new ATOM 311 N GLN A 23 6.305 -8.183 1.691 1.00 0.00 N ATOM 312 CA GLN A 23 6.824 -7.474 2.849 1.00 0.00 C ATOM 313 C GLN A 23 5.687 -7.130 3.814 1.00 0.00 C ATOM 314 O GLN A 23 5.634 -7.652 4.927 1.00 0.00 O ATOM 315 CB GLN A 23 7.584 -6.215 2.427 1.00 0.00 C ATOM 316 CG GLN A 23 9.076 -6.508 2.254 1.00 0.00 C ATOM 317 CD GLN A 23 9.915 -5.258 2.530 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.698 -5.199 3.464 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.708 -4.267 1.668 1.00 0.00 N ATOM 0 H GLN A 23 6.525 -7.752 0.793 1.00 0.00 H new ATOM 0 HA GLN A 23 7.528 -8.127 3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.174 -5.834 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.447 -5.435 3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.374 -7.308 2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.266 -6.862 1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.037 -4.384 0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.220 -3.390 1.766 1.00 0.00 H new ATOM 328 N PHE A 24 4.807 -6.255 3.353 1.00 0.00 N ATOM 329 CA PHE A 24 3.675 -5.835 4.161 1.00 0.00 C ATOM 330 C PHE A 24 3.024 -7.032 4.857 1.00 0.00 C ATOM 331 O PHE A 24 2.757 -6.988 6.056 1.00 0.00 O ATOM 332 CB PHE A 24 2.658 -5.198 3.211 1.00 0.00 C ATOM 333 CG PHE A 24 1.586 -4.364 3.915 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.628 -4.977 4.660 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.592 -3.009 3.796 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.367 -4.202 5.313 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.597 -2.234 4.449 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.361 -2.847 5.194 1.00 0.00 C ATOM 0 H PHE A 24 4.855 -5.825 2.429 1.00 0.00 H new ATOM 0 HA PHE A 24 4.006 -5.137 4.930 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.188 -4.564 2.500 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.171 -5.985 2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.624 -6.053 4.755 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.354 -2.522 3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.129 -4.689 5.904 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.601 -1.158 4.354 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.117 -2.258 5.691 1.00 0.00 H new ATOM 348 N VAL A 25 2.787 -8.074 4.073 1.00 0.00 N ATOM 349 CA VAL A 25 2.173 -9.282 4.599 1.00 0.00 C ATOM 350 C VAL A 25 3.053 -9.854 5.712 1.00 0.00 C ATOM 351 O VAL A 25 2.546 -10.349 6.717 1.00 0.00 O ATOM 352 CB VAL A 25 1.921 -10.277 3.465 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.278 -11.561 3.994 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.064 -9.649 2.364 1.00 0.00 C ATOM 0 H VAL A 25 3.009 -8.107 3.078 1.00 0.00 H new ATOM 0 HA VAL A 25 1.201 -9.056 5.038 1.00 0.00 H new ATOM 0 HB VAL A 25 2.886 -10.539 3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.110 -12.251 3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.940 -12.025 4.725 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.325 -11.323 4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.900 -10.378 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.104 -9.343 2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.577 -8.778 1.956 1.00 0.00 H new ATOM 364 N LEU A 26 4.357 -9.766 5.495 1.00 0.00 N ATOM 365 CA LEU A 26 5.313 -10.269 6.467 1.00 0.00 C ATOM 366 C LEU A 26 5.345 -9.332 7.676 1.00 0.00 C ATOM 367 O LEU A 26 5.336 -9.786 8.819 1.00 0.00 O ATOM 368 CB LEU A 26 6.681 -10.479 5.815 1.00 0.00 C ATOM 369 CG LEU A 26 6.956 -11.882 5.269 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.202 -11.890 4.382 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.053 -12.903 6.404 1.00 0.00 C ATOM 0 H LEU A 26 4.774 -9.354 4.660 1.00 0.00 H new ATOM 0 HA LEU A 26 5.006 -11.250 6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.785 -9.766 4.997 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.451 -10.238 6.548 1.00 0.00 H new ATOM 0 HG LEU A 26 6.114 -12.176 4.643 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.375 -12.899 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.055 -11.211 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.065 -11.566 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.249 -13.891 5.988 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.865 -12.624 7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.114 -12.922 6.958 1.00 0.00 H new ATOM 383 N ALA A 27 5.383 -8.040 7.382 1.00 0.00 N ATOM 384 CA ALA A 27 5.417 -7.035 8.431 1.00 0.00 C ATOM 385 C ALA A 27 4.265 -7.283 9.406 1.00 0.00 C ATOM 386 O ALA A 27 4.478 -7.373 10.614 1.00 0.00 O ATOM 387 CB ALA A 27 5.360 -5.641 7.803 1.00 0.00 C ATOM 0 H ALA A 27 5.391 -7.667 6.433 1.00 0.00 H new ATOM 0 HA ALA A 27 6.347 -7.101 8.996 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.385 -4.886 8.589 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.215 -5.505 7.141 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.438 -5.537 7.230 1.00 0.00 H new ATOM 393 N ALA A 28 3.069 -7.386 8.846 1.00 0.00 N ATOM 394 CA ALA A 28 1.882 -7.622 9.651 1.00 0.00 C ATOM 395 C ALA A 28 1.724 -9.125 9.891 1.00 0.00 C ATOM 396 O ALA A 28 1.962 -9.609 10.996 1.00 0.00 O ATOM 397 CB ALA A 28 0.664 -7.011 8.957 1.00 0.00 C ATOM 0 H ALA A 28 2.896 -7.310 7.844 1.00 0.00 H new ATOM 0 HA ALA A 28 1.977 -7.141 10.625 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.226 -7.188 9.561 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.814 -5.938 8.837 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.535 -7.471 7.977 1.00 0.00 H new ATOM 403 N GLY A 29 1.324 -9.821 8.837 1.00 0.00 N ATOM 404 CA GLY A 29 1.132 -11.259 8.919 1.00 0.00 C ATOM 405 C GLY A 29 -0.312 -11.639 8.584 1.00 0.00 C ATOM 406 O GLY A 29 -0.905 -12.485 9.251 1.00 0.00 O ATOM 0 H GLY A 29 1.128 -9.416 7.922 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.813 -11.760 8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.380 -11.606 9.922 1.00 0.00 H new ATOM 410 N CYS A 30 -0.835 -10.994 7.552 1.00 0.00 N ATOM 411 CA CYS A 30 -2.198 -11.253 7.121 1.00 0.00 C ATOM 412 C CYS A 30 -2.148 -11.929 5.749 1.00 0.00 C ATOM 413 O CYS A 30 -1.068 -12.215 5.233 1.00 0.00 O ATOM 414 CB CYS A 30 -3.037 -9.974 7.096 1.00 0.00 C ATOM 415 SG CYS A 30 -4.060 -9.867 8.610 1.00 0.00 S ATOM 0 H CYS A 30 -0.339 -10.293 7.002 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.687 -11.916 7.835 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.385 -9.103 7.025 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.677 -9.966 6.214 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.950 -8.679 9.125 1.00 0.00 H new ATOM 421 N ALA A 31 -3.329 -12.165 5.197 1.00 0.00 N ATOM 422 CA ALA A 31 -3.433 -12.802 3.895 1.00 0.00 C ATOM 423 C ALA A 31 -2.667 -11.971 2.863 1.00 0.00 C ATOM 424 O ALA A 31 -2.793 -10.748 2.829 1.00 0.00 O ATOM 425 CB ALA A 31 -4.908 -12.974 3.527 1.00 0.00 C ATOM 0 H ALA A 31 -4.222 -11.927 5.628 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.985 -13.795 3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.986 -13.452 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.400 -13.596 4.275 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.391 -11.997 3.493 1.00 0.00 H new ATOM 431 N ALA A 32 -1.890 -12.669 2.048 1.00 0.00 N ATOM 432 CA ALA A 32 -1.104 -12.011 1.018 1.00 0.00 C ATOM 433 C ALA A 32 -2.025 -11.150 0.152 1.00 0.00 C ATOM 434 O ALA A 32 -1.662 -10.039 -0.232 1.00 0.00 O ATOM 435 CB ALA A 32 -0.350 -13.063 0.201 1.00 0.00 C ATOM 0 H ALA A 32 -1.788 -13.683 2.080 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.360 -11.351 1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.240 -12.570 -0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.312 -13.628 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.064 -13.742 -0.265 1.00 0.00 H new ATOM 441 N ASP A 33 -3.199 -11.695 -0.131 1.00 0.00 N ATOM 442 CA ASP A 33 -4.175 -10.991 -0.945 1.00 0.00 C ATOM 443 C ASP A 33 -4.425 -9.605 -0.347 1.00 0.00 C ATOM 444 O ASP A 33 -4.293 -8.594 -1.036 1.00 0.00 O ATOM 445 CB ASP A 33 -5.509 -11.739 -0.977 1.00 0.00 C ATOM 446 CG ASP A 33 -5.668 -12.727 -2.135 1.00 0.00 C ATOM 447 OD1 ASP A 33 -6.067 -12.264 -3.225 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.386 -13.923 -1.904 1.00 0.00 O ATOM 0 H ASP A 33 -3.496 -12.617 0.189 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.779 -10.917 -1.958 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.628 -12.280 -0.038 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.317 -11.009 -1.028 1.00 0.00 H new ATOM 453 N GLN A 34 -4.783 -9.601 0.929 1.00 0.00 N ATOM 454 CA GLN A 34 -5.053 -8.356 1.627 1.00 0.00 C ATOM 455 C GLN A 34 -4.060 -7.277 1.191 1.00 0.00 C ATOM 456 O GLN A 34 -4.461 -6.198 0.757 1.00 0.00 O ATOM 457 CB GLN A 34 -5.013 -8.557 3.143 1.00 0.00 C ATOM 458 CG GLN A 34 -6.235 -9.342 3.625 1.00 0.00 C ATOM 459 CD GLN A 34 -7.530 -8.604 3.281 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.829 -7.544 3.805 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.281 -9.223 2.373 1.00 0.00 N ATOM 0 H GLN A 34 -4.892 -10.441 1.497 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.058 -8.026 1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.103 -9.089 3.419 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.979 -7.588 3.641 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.242 -10.330 3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.173 -9.493 4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.972 -10.109 1.974 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.166 -8.811 2.077 1.00 0.00 H new ATOM 470 N ALA A 35 -2.783 -7.605 1.321 1.00 0.00 N ATOM 471 CA ALA A 35 -1.730 -6.677 0.946 1.00 0.00 C ATOM 472 C ALA A 35 -2.119 -5.968 -0.353 1.00 0.00 C ATOM 473 O ALA A 35 -2.337 -4.758 -0.363 1.00 0.00 O ATOM 474 CB ALA A 35 -0.404 -7.431 0.824 1.00 0.00 C ATOM 0 H ALA A 35 -2.454 -8.501 1.681 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.601 -5.913 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.386 -6.735 0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.158 -7.892 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.494 -8.205 0.062 1.00 0.00 H new ATOM 480 N LYS A 36 -2.196 -6.753 -1.418 1.00 0.00 N ATOM 481 CA LYS A 36 -2.555 -6.216 -2.719 1.00 0.00 C ATOM 482 C LYS A 36 -3.666 -5.177 -2.548 1.00 0.00 C ATOM 483 O LYS A 36 -3.460 -3.994 -2.815 1.00 0.00 O ATOM 484 CB LYS A 36 -2.915 -7.347 -3.685 1.00 0.00 C ATOM 485 CG LYS A 36 -2.832 -6.874 -5.138 1.00 0.00 C ATOM 486 CD LYS A 36 -2.934 -8.055 -6.105 1.00 0.00 C ATOM 487 CE LYS A 36 -1.593 -8.316 -6.795 1.00 0.00 C ATOM 488 NZ LYS A 36 -1.739 -9.361 -7.833 1.00 0.00 N ATOM 0 H LYS A 36 -2.016 -7.757 -1.406 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.704 -5.703 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.239 -8.189 -3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.922 -7.705 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.634 -6.164 -5.340 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.892 -6.347 -5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.248 -8.947 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.699 -7.851 -6.854 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.225 -7.395 -7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.853 -8.628 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.820 -9.526 -8.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.070 -10.243 -7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.430 -9.049 -8.545 1.00 0.00 H new ATOM 502 N GLN A 37 -4.818 -5.657 -2.104 1.00 0.00 N ATOM 503 CA GLN A 37 -5.961 -4.785 -1.894 1.00 0.00 C ATOM 504 C GLN A 37 -5.563 -3.586 -1.030 1.00 0.00 C ATOM 505 O GLN A 37 -5.526 -2.455 -1.511 1.00 0.00 O ATOM 506 CB GLN A 37 -7.127 -5.550 -1.267 1.00 0.00 C ATOM 507 CG GLN A 37 -7.294 -6.925 -1.916 1.00 0.00 C ATOM 508 CD GLN A 37 -8.752 -7.174 -2.307 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.517 -6.260 -2.564 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.092 -8.460 -2.336 1.00 0.00 N ATOM 0 H GLN A 37 -4.985 -6.639 -1.884 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.293 -4.414 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.956 -5.668 -0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.046 -4.976 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.660 -6.993 -2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.962 -7.700 -1.225 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.401 -9.175 -2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.043 -8.730 -2.585 1.00 0.00 H new ATOM 519 N LEU A 38 -5.274 -3.877 0.230 1.00 0.00 N ATOM 520 CA LEU A 38 -4.880 -2.837 1.166 1.00 0.00 C ATOM 521 C LEU A 38 -3.960 -1.841 0.457 1.00 0.00 C ATOM 522 O LEU A 38 -4.309 -0.673 0.298 1.00 0.00 O ATOM 523 CB LEU A 38 -4.266 -3.454 2.424 1.00 0.00 C ATOM 524 CG LEU A 38 -5.190 -3.560 3.639 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.433 -4.390 3.311 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.439 -4.108 4.854 1.00 0.00 C ATOM 0 H LEU A 38 -5.305 -4.817 0.625 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.753 -2.279 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.908 -4.453 2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.394 -2.863 2.706 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.531 -2.557 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.073 -4.450 4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.981 -3.918 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.132 -5.394 3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.119 -4.173 5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.050 -5.100 4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.612 -3.442 5.101 1.00 0.00 H new ATOM 538 N LEU A 39 -2.802 -2.340 0.051 1.00 0.00 N ATOM 539 CA LEU A 39 -1.829 -1.509 -0.637 1.00 0.00 C ATOM 540 C LEU A 39 -2.543 -0.662 -1.692 1.00 0.00 C ATOM 541 O LEU A 39 -2.605 0.561 -1.574 1.00 0.00 O ATOM 542 CB LEU A 39 -0.695 -2.367 -1.202 1.00 0.00 C ATOM 543 CG LEU A 39 0.491 -2.611 -0.267 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.417 -3.693 -0.826 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.241 -1.309 0.021 1.00 0.00 C ATOM 0 H LEU A 39 -2.516 -3.310 0.185 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.357 -0.818 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.107 -3.333 -1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.324 -1.892 -2.110 1.00 0.00 H new ATOM 0 HG LEU A 39 0.105 -2.977 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.252 -3.847 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.862 -4.625 -0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.798 -3.380 -1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.079 -1.512 0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.614 -0.890 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.565 -0.597 0.494 1.00 0.00 H new ATOM 557 N GLN A 40 -3.065 -1.346 -2.700 1.00 0.00 N ATOM 558 CA GLN A 40 -3.773 -0.671 -3.775 1.00 0.00 C ATOM 559 C GLN A 40 -4.744 0.364 -3.204 1.00 0.00 C ATOM 560 O GLN A 40 -4.645 1.550 -3.514 1.00 0.00 O ATOM 561 CB GLN A 40 -4.505 -1.678 -4.665 1.00 0.00 C ATOM 562 CG GLN A 40 -4.254 -1.385 -6.145 1.00 0.00 C ATOM 563 CD GLN A 40 -5.402 -1.908 -7.010 1.00 0.00 C ATOM 564 OE1 GLN A 40 -5.573 -3.100 -7.206 1.00 0.00 O ATOM 565 NE2 GLN A 40 -6.177 -0.953 -7.516 1.00 0.00 N ATOM 0 H GLN A 40 -3.012 -2.360 -2.795 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.043 -0.151 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.170 -2.688 -4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.575 -1.640 -4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.143 -0.311 -6.293 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.318 -1.848 -6.457 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.978 0.026 -7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.970 -1.200 -8.108 1.00 0.00 H new ATOM 574 N ALA A 41 -5.660 -0.123 -2.379 1.00 0.00 N ATOM 575 CA ALA A 41 -6.648 0.746 -1.762 1.00 0.00 C ATOM 576 C ALA A 41 -5.935 1.897 -1.051 1.00 0.00 C ATOM 577 O ALA A 41 -6.535 2.940 -0.795 1.00 0.00 O ATOM 578 CB ALA A 41 -7.525 -0.073 -0.812 1.00 0.00 C ATOM 0 H ALA A 41 -5.739 -1.107 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.303 1.181 -2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.266 0.578 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.032 -0.859 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.902 -0.522 -0.038 1.00 0.00 H new ATOM 584 N ALA A 42 -4.665 1.670 -0.751 1.00 0.00 N ATOM 585 CA ALA A 42 -3.864 2.675 -0.074 1.00 0.00 C ATOM 586 C ALA A 42 -2.881 3.294 -1.071 1.00 0.00 C ATOM 587 O ALA A 42 -1.814 3.767 -0.683 1.00 0.00 O ATOM 588 CB ALA A 42 -3.156 2.042 1.125 1.00 0.00 C ATOM 0 H ALA A 42 -4.171 0.804 -0.965 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.497 3.477 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.555 2.797 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.898 1.643 1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.510 1.234 0.781 1.00 0.00 H new ATOM 594 N HIS A 43 -3.277 3.271 -2.335 1.00 0.00 N ATOM 595 CA HIS A 43 -2.445 3.824 -3.390 1.00 0.00 C ATOM 596 C HIS A 43 -1.051 3.198 -3.325 1.00 0.00 C ATOM 597 O HIS A 43 -0.078 3.790 -3.791 1.00 0.00 O ATOM 598 CB HIS A 43 -2.413 5.352 -3.312 1.00 0.00 C ATOM 599 CG HIS A 43 -3.467 5.943 -2.407 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.748 5.428 -2.312 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.417 7.009 -1.557 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.430 6.159 -1.443 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.603 7.139 -0.976 1.00 0.00 N ATOM 0 H HIS A 43 -4.163 2.878 -2.652 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.872 3.577 -4.362 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.430 5.667 -2.962 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.540 5.759 -4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.558 7.640 -1.386 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.460 6.006 -1.155 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -4.855 7.854 -0.293 1.00 0.00 H new ATOM 611 N TRP A 44 -0.998 2.008 -2.745 1.00 0.00 N ATOM 612 CA TRP A 44 0.261 1.295 -2.613 1.00 0.00 C ATOM 613 C TRP A 44 1.134 2.056 -1.613 1.00 0.00 C ATOM 614 O TRP A 44 2.360 1.988 -1.677 1.00 0.00 O ATOM 615 CB TRP A 44 0.933 1.112 -3.976 1.00 0.00 C ATOM 616 CG TRP A 44 0.101 0.309 -4.977 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.919 0.738 -5.734 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.260 -1.088 -5.303 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.427 -0.277 -6.520 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.687 -1.422 -6.249 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.173 -2.038 -4.813 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.812 -2.708 -6.788 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.035 -3.319 -5.361 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.088 -3.671 -6.315 1.00 0.00 C ATOM 0 H TRP A 44 -1.807 1.520 -2.361 1.00 0.00 H new ATOM 0 HA TRP A 44 0.095 0.287 -2.233 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.145 2.094 -4.400 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.892 0.613 -3.833 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.296 1.750 -5.730 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.202 -0.201 -7.178 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.922 -1.799 -4.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.562 -2.945 -7.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.712 -4.087 -5.018 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.046 -4.683 -6.690 1.00 0.00 H new ATOM 635 N GLN A 45 0.467 2.764 -0.713 1.00 0.00 N ATOM 636 CA GLN A 45 1.167 3.537 0.298 1.00 0.00 C ATOM 637 C GLN A 45 1.441 2.673 1.531 1.00 0.00 C ATOM 638 O GLN A 45 0.779 2.820 2.557 1.00 0.00 O ATOM 639 CB GLN A 45 0.376 4.792 0.674 1.00 0.00 C ATOM 640 CG GLN A 45 0.277 5.753 -0.513 1.00 0.00 C ATOM 641 CD GLN A 45 1.641 5.943 -1.179 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.921 5.033 -2.107 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.389 6.857 -0.871 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.550 2.818 -0.663 1.00 0.00 H new ATOM 0 HA GLN A 45 2.122 3.859 -0.116 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.624 4.511 1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.859 5.293 1.513 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.436 5.366 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.104 6.717 -0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.112 7.522 -0.149 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.292 6.956 -1.336 1.00 0.00 H new ATOM 652 N PHE A 46 2.420 1.791 1.390 1.00 0.00 N ATOM 653 CA PHE A 46 2.790 0.903 2.479 1.00 0.00 C ATOM 654 C PHE A 46 2.624 1.597 3.832 1.00 0.00 C ATOM 655 O PHE A 46 1.814 1.173 4.656 1.00 0.00 O ATOM 656 CB PHE A 46 4.264 0.544 2.281 1.00 0.00 C ATOM 657 CG PHE A 46 4.679 -0.770 2.946 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.319 -1.024 4.233 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.408 -1.684 2.251 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.705 -2.243 4.850 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.793 -2.903 2.868 1.00 0.00 C ATOM 662 CZ PHE A 46 5.433 -3.157 4.155 1.00 0.00 C ATOM 0 H PHE A 46 2.968 1.672 0.538 1.00 0.00 H new ATOM 0 HA PHE A 46 2.151 0.020 2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.472 0.480 1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.880 1.351 2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.740 -0.299 4.785 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.694 -1.482 1.229 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.420 -2.444 5.872 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.372 -3.629 2.316 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.725 -4.085 4.625 1.00 0.00 H new ATOM 672 N GLU A 47 3.403 2.652 4.020 1.00 0.00 N ATOM 673 CA GLU A 47 3.351 3.409 5.260 1.00 0.00 C ATOM 674 C GLU A 47 1.901 3.597 5.707 1.00 0.00 C ATOM 675 O GLU A 47 1.490 3.061 6.735 1.00 0.00 O ATOM 676 CB GLU A 47 4.058 4.758 5.108 1.00 0.00 C ATOM 677 CG GLU A 47 5.554 4.567 4.852 1.00 0.00 C ATOM 678 CD GLU A 47 6.385 5.511 5.725 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.048 5.618 6.924 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.337 6.103 5.173 1.00 0.00 O ATOM 0 H GLU A 47 4.074 3.001 3.335 1.00 0.00 H new ATOM 0 HA GLU A 47 3.877 2.845 6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.613 5.315 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.913 5.352 6.010 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.833 3.534 5.059 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.773 4.751 3.800 1.00 0.00 H new ATOM 687 N THR A 48 1.164 4.361 4.913 1.00 0.00 N ATOM 688 CA THR A 48 -0.232 4.627 5.215 1.00 0.00 C ATOM 689 C THR A 48 -0.997 3.315 5.397 1.00 0.00 C ATOM 690 O THR A 48 -1.668 3.119 6.409 1.00 0.00 O ATOM 691 CB THR A 48 -0.796 5.510 4.100 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.246 6.797 4.365 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.307 5.717 4.226 1.00 0.00 C ATOM 0 H THR A 48 1.508 4.804 4.061 1.00 0.00 H new ATOM 0 HA THR A 48 -0.338 5.162 6.159 1.00 0.00 H new ATOM 0 HB THR A 48 -0.570 5.062 3.132 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.559 7.432 3.688 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.657 6.350 3.411 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.812 4.752 4.178 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.530 6.196 5.179 1.00 0.00 H new ATOM 701 N ALA A 49 -0.871 2.450 4.401 1.00 0.00 N ATOM 702 CA ALA A 49 -1.542 1.162 4.439 1.00 0.00 C ATOM 703 C ALA A 49 -1.316 0.514 5.806 1.00 0.00 C ATOM 704 O ALA A 49 -2.266 0.281 6.552 1.00 0.00 O ATOM 705 CB ALA A 49 -1.037 0.289 3.289 1.00 0.00 C ATOM 0 H ALA A 49 -0.314 2.616 3.563 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.617 1.285 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.540 -0.677 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.248 0.780 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.038 0.141 3.390 1.00 0.00 H new ATOM 711 N LEU A 50 -0.052 0.240 6.094 1.00 0.00 N ATOM 712 CA LEU A 50 0.311 -0.377 7.359 1.00 0.00 C ATOM 713 C LEU A 50 -0.267 0.450 8.509 1.00 0.00 C ATOM 714 O LEU A 50 -0.995 -0.074 9.350 1.00 0.00 O ATOM 715 CB LEU A 50 1.826 -0.574 7.444 1.00 0.00 C ATOM 716 CG LEU A 50 2.302 -1.760 8.284 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.801 -3.082 7.699 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.824 -1.744 8.443 1.00 0.00 C ATOM 0 H LEU A 50 0.734 0.434 5.473 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.122 -1.375 7.434 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.214 -0.692 6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.268 0.335 7.851 1.00 0.00 H new ATOM 0 HG LEU A 50 1.873 -1.666 9.282 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.153 -3.909 8.315 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.711 -3.082 7.681 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.181 -3.198 6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.136 -2.598 9.044 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.293 -1.801 7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.129 -0.821 8.937 1.00 0.00 H new ATOM 730 N SER A 51 0.080 1.729 8.509 1.00 0.00 N ATOM 731 CA SER A 51 -0.395 2.633 9.542 1.00 0.00 C ATOM 732 C SER A 51 -1.904 2.462 9.734 1.00 0.00 C ATOM 733 O SER A 51 -2.385 2.390 10.864 1.00 0.00 O ATOM 734 CB SER A 51 -0.066 4.087 9.196 1.00 0.00 C ATOM 735 OG SER A 51 1.160 4.511 9.785 1.00 0.00 O ATOM 0 H SER A 51 0.685 2.160 7.810 1.00 0.00 H new ATOM 0 HA SER A 51 0.114 2.385 10.473 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.005 4.197 8.113 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.875 4.733 9.537 1.00 0.00 H new ATOM 0 HG SER A 51 1.336 5.443 9.539 1.00 0.00 H new ATOM 741 N THR A 52 -2.608 2.402 8.613 1.00 0.00 N ATOM 742 CA THR A 52 -4.051 2.241 8.644 1.00 0.00 C ATOM 743 C THR A 52 -4.420 0.825 9.091 1.00 0.00 C ATOM 744 O THR A 52 -4.998 0.638 10.161 1.00 0.00 O ATOM 745 CB THR A 52 -4.597 2.603 7.261 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.452 4.019 7.191 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.106 2.377 7.150 1.00 0.00 C ATOM 0 H THR A 52 -2.205 2.462 7.678 1.00 0.00 H new ATOM 0 HA THR A 52 -4.508 2.908 9.375 1.00 0.00 H new ATOM 0 HB THR A 52 -4.085 2.012 6.502 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.535 4.241 6.925 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.442 2.649 6.149 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.331 1.327 7.335 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.621 2.994 7.886 1.00 0.00 H new ATOM 755 N PHE A 53 -4.072 -0.137 8.249 1.00 0.00 N ATOM 756 CA PHE A 53 -4.359 -1.530 8.544 1.00 0.00 C ATOM 757 C PHE A 53 -4.183 -1.823 10.035 1.00 0.00 C ATOM 758 O PHE A 53 -4.937 -2.605 10.611 1.00 0.00 O ATOM 759 CB PHE A 53 -3.358 -2.371 7.749 1.00 0.00 C ATOM 760 CG PHE A 53 -3.088 -3.752 8.351 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.002 -4.748 8.204 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.935 -3.982 9.034 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.752 -6.029 8.763 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.685 -5.263 9.593 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.599 -6.260 9.446 1.00 0.00 C ATOM 0 H PHE A 53 -3.594 0.021 7.362 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.390 -1.762 8.275 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.731 -2.496 6.732 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.416 -1.826 7.679 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.918 -4.565 7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.210 -3.191 9.151 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.478 -6.820 8.646 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.769 -5.446 10.135 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.409 -7.234 9.871 1.00 0.00 H new ATOM 775 N PHE A 54 -3.182 -1.179 10.617 1.00 0.00 N ATOM 776 CA PHE A 54 -2.897 -1.360 12.030 1.00 0.00 C ATOM 777 C PHE A 54 -3.934 -0.641 12.896 1.00 0.00 C ATOM 778 O PHE A 54 -4.589 -1.263 13.730 1.00 0.00 O ATOM 779 CB PHE A 54 -1.519 -0.747 12.291 1.00 0.00 C ATOM 780 CG PHE A 54 -0.379 -1.767 12.314 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.478 -2.881 13.088 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.734 -1.560 11.561 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.580 -3.827 13.110 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.793 -2.506 11.582 1.00 0.00 C ATOM 785 CZ PHE A 54 1.693 -3.620 12.356 1.00 0.00 C ATOM 0 H PHE A 54 -2.558 -0.531 10.136 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.925 -2.420 12.282 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.312 -0.003 11.522 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.541 -0.221 13.245 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.362 -3.046 13.686 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.813 -0.675 10.946 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.501 -4.711 13.725 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.677 -2.341 10.984 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.498 -4.340 12.372 1.00 0.00 H new