USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 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 Set 1.1: A 43 HIS : no HD1:sc= 0 K(o=-1.3,f=-2) USER MOD Set 1.2: A 45 GLN : amide:sc= -1.27! X(o=-1.3!,f=-1.4) USER MOD Single : A 17 HIS : no HE2:sc= -10.3! C(o=-10!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= -0.0282 X(o=-0.028,f=-0.13) USER MOD Single : A 20 MET CE :methyl 160:sc= -2.68 (180deg=-4.81!) USER MOD Single : A 22 ASN : amide:sc= -0.336 K(o=-0.34,f=-2.8!) USER MOD Single : A 23 GLN : amide:sc= -2.97 K(o=-3,f=-7.3!) USER MOD Single : A 30 CYS SG : rot 135:sc= 0.221 USER MOD Single : A 34 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.52) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.343 K(o=-0.34,f=-1.9!) USER MOD Single : A 40 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.13) 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 6.653 -4.413 -11.366 1.00 0.00 N ATOM 154 CA GLU A 14 6.018 -5.639 -10.912 1.00 0.00 C ATOM 155 C GLU A 14 6.752 -6.195 -9.690 1.00 0.00 C ATOM 156 O GLU A 14 6.175 -6.298 -8.608 1.00 0.00 O ATOM 157 CB GLU A 14 5.960 -6.675 -12.035 1.00 0.00 C ATOM 158 CG GLU A 14 4.603 -7.382 -12.060 1.00 0.00 C ATOM 159 CD GLU A 14 4.710 -8.752 -12.733 1.00 0.00 C ATOM 160 OE1 GLU A 14 5.566 -8.875 -13.636 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.934 -9.644 -12.330 1.00 0.00 O ATOM 0 HA GLU A 14 4.993 -5.409 -10.622 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.138 -6.188 -12.994 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.754 -7.409 -11.899 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.232 -7.501 -11.042 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.878 -6.767 -12.593 1.00 0.00 H new ATOM 168 N LEU A 15 8.013 -6.540 -9.903 1.00 0.00 N ATOM 169 CA LEU A 15 8.832 -7.083 -8.832 1.00 0.00 C ATOM 170 C LEU A 15 8.564 -6.302 -7.544 1.00 0.00 C ATOM 171 O LEU A 15 8.036 -6.852 -6.579 1.00 0.00 O ATOM 172 CB LEU A 15 10.305 -7.105 -9.243 1.00 0.00 C ATOM 173 CG LEU A 15 10.966 -8.484 -9.298 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.332 -9.352 -10.387 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.481 -8.360 -9.473 1.00 0.00 C ATOM 0 H LEU A 15 8.488 -6.454 -10.802 1.00 0.00 H new ATOM 0 HA LEU A 15 8.564 -8.121 -8.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.394 -6.642 -10.226 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.866 -6.483 -8.545 1.00 0.00 H new ATOM 0 HG LEU A 15 10.793 -8.984 -8.345 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.820 -10.327 -10.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.270 -9.481 -10.177 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.454 -8.867 -11.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.926 -9.355 -9.509 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.698 -7.832 -10.401 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.900 -7.805 -8.633 1.00 0.00 H new ATOM 187 N ARG A 16 8.940 -5.032 -7.571 1.00 0.00 N ATOM 188 CA ARG A 16 8.746 -4.169 -6.418 1.00 0.00 C ATOM 189 C ARG A 16 7.402 -4.468 -5.752 1.00 0.00 C ATOM 190 O ARG A 16 7.353 -4.813 -4.572 1.00 0.00 O ATOM 191 CB ARG A 16 8.792 -2.694 -6.820 1.00 0.00 C ATOM 192 CG ARG A 16 9.100 -1.806 -5.612 1.00 0.00 C ATOM 193 CD ARG A 16 7.817 -1.215 -5.025 1.00 0.00 C ATOM 194 NE ARG A 16 8.016 0.219 -4.718 1.00 0.00 N ATOM 195 CZ ARG A 16 7.021 1.113 -4.629 1.00 0.00 C ATOM 196 NH1 ARG A 16 5.753 0.726 -4.823 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.295 2.394 -4.345 1.00 0.00 N ATOM 0 H ARG A 16 9.378 -4.580 -8.373 1.00 0.00 H new ATOM 0 HA ARG A 16 9.555 -4.367 -5.715 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.551 -2.546 -7.588 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.837 -2.402 -7.256 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.618 -2.389 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.772 -1.001 -5.910 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.995 -1.334 -5.731 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.539 -1.754 -4.119 1.00 0.00 H new ATOM 0 HE ARG A 16 8.969 0.548 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.545 -0.249 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.996 1.406 -4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.260 2.688 -4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.538 3.074 -4.277 1.00 0.00 H new ATOM 211 N HIS A 17 6.344 -4.323 -6.536 1.00 0.00 N ATOM 212 CA HIS A 17 5.002 -4.573 -6.036 1.00 0.00 C ATOM 213 C HIS A 17 4.987 -5.877 -5.236 1.00 0.00 C ATOM 214 O HIS A 17 4.755 -5.865 -4.028 1.00 0.00 O ATOM 215 CB HIS A 17 3.987 -4.568 -7.181 1.00 0.00 C ATOM 216 CG HIS A 17 2.903 -5.611 -7.044 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.312 -6.226 -8.135 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.311 -6.141 -5.936 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.406 -7.084 -7.691 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.406 -7.030 -6.328 1.00 0.00 N ATOM 0 H HIS A 17 6.388 -4.036 -7.514 1.00 0.00 H new ATOM 0 HA HIS A 17 4.706 -3.770 -5.361 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.524 -3.583 -7.239 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.514 -4.728 -8.121 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.536 -6.048 -9.114 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.539 -5.882 -4.913 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.777 -7.716 -8.301 1.00 0.00 H new ATOM 228 N GLN A 18 5.238 -6.970 -5.941 1.00 0.00 N ATOM 229 CA GLN A 18 5.256 -8.279 -5.311 1.00 0.00 C ATOM 230 C GLN A 18 6.016 -8.219 -3.984 1.00 0.00 C ATOM 231 O GLN A 18 5.469 -8.556 -2.936 1.00 0.00 O ATOM 232 CB GLN A 18 5.864 -9.328 -6.244 1.00 0.00 C ATOM 233 CG GLN A 18 4.839 -10.409 -6.595 1.00 0.00 C ATOM 234 CD GLN A 18 4.923 -10.784 -8.076 1.00 0.00 C ATOM 235 OE1 GLN A 18 4.917 -9.940 -8.958 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.000 -12.092 -8.300 1.00 0.00 N ATOM 0 H GLN A 18 5.431 -6.976 -6.943 1.00 0.00 H new ATOM 0 HA GLN A 18 4.228 -8.576 -5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.218 -8.847 -7.156 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.731 -9.785 -5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.013 -11.293 -5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.835 -10.053 -6.363 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.000 -12.745 -7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.059 -12.443 -9.256 1.00 0.00 H new ATOM 245 N VAL A 19 7.266 -7.788 -4.074 1.00 0.00 N ATOM 246 CA VAL A 19 8.107 -7.680 -2.894 1.00 0.00 C ATOM 247 C VAL A 19 7.335 -6.958 -1.788 1.00 0.00 C ATOM 248 O VAL A 19 7.218 -7.467 -0.674 1.00 0.00 O ATOM 249 CB VAL A 19 9.424 -6.990 -3.252 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.269 -6.738 -2.001 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.206 -7.802 -4.286 1.00 0.00 C ATOM 0 H VAL A 19 7.716 -7.510 -4.946 1.00 0.00 H new ATOM 0 HA VAL A 19 8.366 -8.669 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 19 9.185 -6.024 -3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.200 -6.246 -2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.717 -6.100 -1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.493 -7.688 -1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.138 -7.289 -4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.428 -8.789 -3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.610 -7.907 -5.192 1.00 0.00 H new ATOM 261 N MET A 20 6.827 -5.784 -2.133 1.00 0.00 N ATOM 262 CA MET A 20 6.069 -4.987 -1.183 1.00 0.00 C ATOM 263 C MET A 20 4.989 -5.829 -0.501 1.00 0.00 C ATOM 264 O MET A 20 5.048 -6.061 0.706 1.00 0.00 O ATOM 265 CB MET A 20 5.417 -3.810 -1.910 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.508 -1.634 1.00 0.00 C ATOM 267 SD MET A 20 5.490 -1.186 -2.621 1.00 0.00 S ATOM 268 CE MET A 20 3.748 -1.529 -2.438 1.00 0.00 C ATOM 0 H MET A 20 6.925 -5.365 -3.058 1.00 0.00 H new ATOM 0 HA MET A 20 6.753 -4.619 -0.418 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.401 -4.004 -2.982 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.380 -3.709 -1.589 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.102 -2.256 -0.576 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.229 -2.636 -1.863 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.174 -0.634 -2.676 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.463 -2.334 -3.115 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.542 -1.829 -1.411 1.00 0.00 H new ATOM 278 N ILE A 21 4.027 -6.262 -1.302 1.00 0.00 N ATOM 279 CA ILE A 21 2.935 -7.073 -0.790 1.00 0.00 C ATOM 280 C ILE A 21 3.484 -8.076 0.227 1.00 0.00 C ATOM 281 O ILE A 21 2.925 -8.233 1.311 1.00 0.00 O ATOM 282 CB ILE A 21 2.165 -7.723 -1.942 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.244 -6.711 -2.626 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.403 -8.960 -1.462 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.439 -7.372 -3.746 1.00 0.00 C ATOM 0 H ILE A 21 3.981 -6.067 -2.302 1.00 0.00 H new ATOM 0 HA ILE A 21 2.211 -6.450 -0.265 1.00 0.00 H new ATOM 0 HB ILE A 21 2.885 -8.058 -2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.565 -6.278 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.837 -5.892 -3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.864 -9.403 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.107 -9.687 -1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.694 -8.672 -0.686 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.208 -6.631 -4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.121 -7.783 -4.491 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.171 -8.174 -3.331 1.00 0.00 H new ATOM 297 N ASN A 22 4.570 -8.728 -0.160 1.00 0.00 N ATOM 298 CA ASN A 22 5.200 -9.712 0.705 1.00 0.00 C ATOM 299 C ASN A 22 5.631 -9.037 2.008 1.00 0.00 C ATOM 300 O ASN A 22 5.238 -9.465 3.093 1.00 0.00 O ATOM 301 CB ASN A 22 6.446 -10.307 0.046 1.00 0.00 C ATOM 302 CG ASN A 22 6.148 -11.685 -0.546 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.061 -12.224 -0.416 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.171 -12.225 -1.203 1.00 0.00 N ATOM 0 H ASN A 22 5.030 -8.595 -1.061 1.00 0.00 H new ATOM 0 HA ASN A 22 4.478 -10.506 0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.801 -9.639 -0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.247 -10.388 0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.072 -13.144 -1.635 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.055 -11.720 -1.275 1.00 0.00 H new ATOM 311 N GLN A 23 6.432 -7.992 1.860 1.00 0.00 N ATOM 312 CA GLN A 23 6.921 -7.254 3.012 1.00 0.00 C ATOM 313 C GLN A 23 5.760 -6.887 3.939 1.00 0.00 C ATOM 314 O GLN A 23 5.691 -7.363 5.071 1.00 0.00 O ATOM 315 CB GLN A 23 7.690 -6.005 2.577 1.00 0.00 C ATOM 316 CG GLN A 23 9.200 -6.239 2.647 1.00 0.00 C ATOM 317 CD GLN A 23 9.700 -6.973 1.401 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.079 -7.898 0.904 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.853 -6.512 0.928 1.00 0.00 N ATOM 0 H GLN A 23 6.755 -7.639 0.959 1.00 0.00 H new ATOM 0 HA GLN A 23 7.612 -7.893 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.407 -5.735 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.418 -5.165 3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.716 -5.283 2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.441 -6.821 3.537 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.320 -5.734 1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.271 -6.936 0.100 1.00 0.00 H new ATOM 328 N PHE A 24 4.876 -6.046 3.424 1.00 0.00 N ATOM 329 CA PHE A 24 3.721 -5.610 4.191 1.00 0.00 C ATOM 330 C PHE A 24 3.090 -6.783 4.944 1.00 0.00 C ATOM 331 O PHE A 24 2.896 -6.714 6.157 1.00 0.00 O ATOM 332 CB PHE A 24 2.704 -5.054 3.192 1.00 0.00 C ATOM 333 CG PHE A 24 1.624 -4.176 3.828 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.557 -4.751 4.445 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.732 -2.821 3.776 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.445 -3.936 5.034 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.729 -2.007 4.365 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.338 -2.581 4.982 1.00 0.00 C ATOM 0 H PHE A 24 4.936 -5.654 2.484 1.00 0.00 H new ATOM 0 HA PHE A 24 4.022 -4.861 4.924 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.232 -4.472 2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.224 -5.886 2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.472 -5.827 4.487 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.580 -2.365 3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.293 -4.392 5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.814 -0.931 4.323 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.100 -1.961 5.431 1.00 0.00 H new ATOM 348 N VAL A 25 2.787 -7.832 4.194 1.00 0.00 N ATOM 349 CA VAL A 25 2.181 -9.018 4.776 1.00 0.00 C ATOM 350 C VAL A 25 3.093 -9.563 5.876 1.00 0.00 C ATOM 351 O VAL A 25 2.615 -10.093 6.878 1.00 0.00 O ATOM 352 CB VAL A 25 1.885 -10.045 3.681 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.298 -11.326 4.276 1.00 0.00 C ATOM 354 CG2 VAL A 25 0.956 -9.459 2.616 1.00 0.00 C ATOM 0 H VAL A 25 2.950 -7.886 3.188 1.00 0.00 H new ATOM 0 HA VAL A 25 1.225 -8.771 5.239 1.00 0.00 H new ATOM 0 HB VAL A 25 2.828 -10.301 3.198 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.097 -12.039 3.477 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.009 -11.760 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.369 -11.093 4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.762 -10.210 1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.015 -9.160 3.078 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.428 -8.589 2.160 1.00 0.00 H new ATOM 364 N LEU A 26 4.391 -9.415 5.653 1.00 0.00 N ATOM 365 CA LEU A 26 5.374 -9.887 6.613 1.00 0.00 C ATOM 366 C LEU A 26 5.385 -8.953 7.825 1.00 0.00 C ATOM 367 O LEU A 26 5.293 -9.408 8.965 1.00 0.00 O ATOM 368 CB LEU A 26 6.742 -10.044 5.946 1.00 0.00 C ATOM 369 CG LEU A 26 7.058 -11.432 5.384 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.303 -11.392 4.495 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.189 -12.462 6.508 1.00 0.00 C ATOM 0 H LEU A 26 4.784 -8.975 4.821 1.00 0.00 H new ATOM 0 HA LEU A 26 5.106 -10.879 6.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.814 -9.320 5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.511 -9.784 6.674 1.00 0.00 H new ATOM 0 HG LEU A 26 6.224 -11.745 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.506 -12.391 4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.134 -10.708 3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.157 -11.049 5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.414 -13.440 6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.994 -12.166 7.181 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.253 -12.515 7.064 1.00 0.00 H new ATOM 383 N ALA A 27 5.498 -7.664 7.539 1.00 0.00 N ATOM 384 CA ALA A 27 5.522 -6.663 8.591 1.00 0.00 C ATOM 385 C ALA A 27 4.372 -6.926 9.566 1.00 0.00 C ATOM 386 O ALA A 27 4.592 -7.062 10.769 1.00 0.00 O ATOM 387 CB ALA A 27 5.450 -5.267 7.969 1.00 0.00 C ATOM 0 H ALA A 27 5.574 -7.290 6.593 1.00 0.00 H new ATOM 0 HA ALA A 27 6.453 -6.722 9.155 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.468 -4.516 8.758 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.304 -5.119 7.308 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.527 -5.171 7.397 1.00 0.00 H new ATOM 393 N ALA A 28 3.171 -6.991 9.011 1.00 0.00 N ATOM 394 CA ALA A 28 1.986 -7.235 9.816 1.00 0.00 C ATOM 395 C ALA A 28 1.890 -8.729 10.134 1.00 0.00 C ATOM 396 O ALA A 28 2.116 -9.142 11.270 1.00 0.00 O ATOM 397 CB ALA A 28 0.751 -6.715 9.079 1.00 0.00 C ATOM 0 H ALA A 28 2.993 -6.879 8.013 1.00 0.00 H new ATOM 0 HA ALA A 28 2.049 -6.699 10.763 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.137 -6.898 9.683 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.856 -5.644 8.904 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.653 -7.231 8.124 1.00 0.00 H new ATOM 403 N GLY A 29 1.555 -9.499 9.109 1.00 0.00 N ATOM 404 CA GLY A 29 1.426 -10.938 9.264 1.00 0.00 C ATOM 405 C GLY A 29 -0.002 -11.396 8.960 1.00 0.00 C ATOM 406 O GLY A 29 -0.517 -12.304 9.611 1.00 0.00 O ATOM 0 H GLY A 29 1.369 -9.153 8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.124 -11.443 8.596 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.695 -11.223 10.281 1.00 0.00 H new ATOM 410 N CYS A 30 -0.600 -10.747 7.972 1.00 0.00 N ATOM 411 CA CYS A 30 -1.958 -11.077 7.575 1.00 0.00 C ATOM 412 C CYS A 30 -1.906 -11.761 6.207 1.00 0.00 C ATOM 413 O CYS A 30 -0.829 -12.100 5.720 1.00 0.00 O ATOM 414 CB CYS A 30 -2.859 -9.841 7.560 1.00 0.00 C ATOM 415 SG CYS A 30 -3.872 -9.786 9.084 1.00 0.00 S ATOM 0 H CYS A 30 -0.169 -9.995 7.435 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.397 -11.758 8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.252 -8.939 7.484 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.507 -9.864 6.684 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.865 -8.579 9.566 1.00 0.00 H new ATOM 421 N ALA A 31 -3.083 -11.944 5.627 1.00 0.00 N ATOM 422 CA ALA A 31 -3.185 -12.582 4.326 1.00 0.00 C ATOM 423 C ALA A 31 -2.334 -11.809 3.316 1.00 0.00 C ATOM 424 O ALA A 31 -2.099 -10.613 3.484 1.00 0.00 O ATOM 425 CB ALA A 31 -4.655 -12.661 3.910 1.00 0.00 C ATOM 0 H ALA A 31 -3.974 -11.661 6.034 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.803 -13.602 4.367 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.732 -13.140 2.934 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.210 -13.244 4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.072 -11.655 3.855 1.00 0.00 H new ATOM 431 N ALA A 32 -1.896 -12.523 2.290 1.00 0.00 N ATOM 432 CA ALA A 32 -1.077 -11.919 1.253 1.00 0.00 C ATOM 433 C ALA A 32 -1.964 -11.080 0.332 1.00 0.00 C ATOM 434 O ALA A 32 -1.740 -9.881 0.172 1.00 0.00 O ATOM 435 CB ALA A 32 -0.322 -13.014 0.496 1.00 0.00 C ATOM 0 H ALA A 32 -2.093 -13.515 2.154 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.334 -11.253 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.292 -12.561 -0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.316 -13.562 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.036 -13.700 0.041 1.00 0.00 H new ATOM 441 N ASP A 33 -2.953 -11.743 -0.250 1.00 0.00 N ATOM 442 CA ASP A 33 -3.875 -11.072 -1.151 1.00 0.00 C ATOM 443 C ASP A 33 -4.289 -9.730 -0.544 1.00 0.00 C ATOM 444 O ASP A 33 -4.345 -8.720 -1.243 1.00 0.00 O ATOM 445 CB ASP A 33 -5.140 -11.906 -1.365 1.00 0.00 C ATOM 446 CG ASP A 33 -5.233 -12.602 -2.724 1.00 0.00 C ATOM 447 OD1 ASP A 33 -4.722 -12.013 -3.700 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.814 -13.709 -2.755 1.00 0.00 O ATOM 0 H ASP A 33 -3.136 -12.737 -0.115 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.370 -10.931 -2.107 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.195 -12.662 -0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.009 -11.259 -1.245 1.00 0.00 H new ATOM 453 N GLN A 34 -4.569 -9.764 0.750 1.00 0.00 N ATOM 454 CA GLN A 34 -4.977 -8.563 1.459 1.00 0.00 C ATOM 455 C GLN A 34 -4.056 -7.396 1.099 1.00 0.00 C ATOM 456 O GLN A 34 -4.523 -6.340 0.673 1.00 0.00 O ATOM 457 CB GLN A 34 -4.998 -8.799 2.971 1.00 0.00 C ATOM 458 CG GLN A 34 -6.255 -9.564 3.389 1.00 0.00 C ATOM 459 CD GLN A 34 -7.520 -8.814 2.965 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.804 -7.717 3.418 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.261 -9.464 2.072 1.00 0.00 N ATOM 0 H GLN A 34 -4.521 -10.604 1.326 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.991 -8.309 1.150 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.111 -9.359 3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.960 -7.843 3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.248 -10.556 2.938 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.257 -9.705 4.470 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.966 -10.380 1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.125 -9.047 1.725 1.00 0.00 H new ATOM 470 N ALA A 35 -2.764 -7.624 1.284 1.00 0.00 N ATOM 471 CA ALA A 35 -1.774 -6.604 0.984 1.00 0.00 C ATOM 472 C ALA A 35 -2.164 -5.885 -0.309 1.00 0.00 C ATOM 473 O ALA A 35 -2.342 -4.668 -0.317 1.00 0.00 O ATOM 474 CB ALA A 35 -0.388 -7.248 0.898 1.00 0.00 C ATOM 0 H ALA A 35 -2.380 -8.500 1.638 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.739 -5.858 1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.355 -6.483 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.146 -7.720 1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.385 -8.000 0.109 1.00 0.00 H new ATOM 480 N LYS A 36 -2.285 -6.668 -1.371 1.00 0.00 N ATOM 481 CA LYS A 36 -2.651 -6.121 -2.666 1.00 0.00 C ATOM 482 C LYS A 36 -3.733 -5.056 -2.478 1.00 0.00 C ATOM 483 O LYS A 36 -3.476 -3.866 -2.658 1.00 0.00 O ATOM 484 CB LYS A 36 -3.053 -7.242 -3.627 1.00 0.00 C ATOM 485 CG LYS A 36 -2.930 -6.787 -5.083 1.00 0.00 C ATOM 486 CD LYS A 36 -3.000 -7.980 -6.038 1.00 0.00 C ATOM 487 CE LYS A 36 -1.700 -8.786 -6.005 1.00 0.00 C ATOM 488 NZ LYS A 36 -1.987 -10.236 -6.078 1.00 0.00 N ATOM 0 H LYS A 36 -2.136 -7.677 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.795 -5.629 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.420 -8.113 -3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.079 -7.550 -3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.728 -6.083 -5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.987 -6.258 -5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.837 -8.622 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.188 -7.628 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.062 -8.493 -6.839 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.150 -8.564 -5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.094 -10.768 -6.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.577 -10.514 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.492 -10.446 -6.963 1.00 0.00 H new ATOM 502 N GLN A 37 -4.920 -5.521 -2.119 1.00 0.00 N ATOM 503 CA GLN A 37 -6.042 -4.623 -1.904 1.00 0.00 C ATOM 504 C GLN A 37 -5.612 -3.431 -1.047 1.00 0.00 C ATOM 505 O GLN A 37 -5.550 -2.303 -1.532 1.00 0.00 O ATOM 506 CB GLN A 37 -7.221 -5.360 -1.266 1.00 0.00 C ATOM 507 CG GLN A 37 -7.450 -6.715 -1.939 1.00 0.00 C ATOM 508 CD GLN A 37 -8.925 -6.904 -2.302 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.674 -5.958 -2.478 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.298 -8.177 -2.403 1.00 0.00 N ATOM 0 H GLN A 37 -5.130 -6.508 -1.971 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.372 -4.248 -2.873 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.031 -5.506 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.122 -4.752 -1.348 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.838 -6.787 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.130 -7.515 -1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.619 -8.922 -2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.263 -8.408 -2.641 1.00 0.00 H new ATOM 519 N LEU A 38 -5.325 -3.722 0.214 1.00 0.00 N ATOM 520 CA LEU A 38 -4.903 -2.689 1.143 1.00 0.00 C ATOM 521 C LEU A 38 -3.959 -1.720 0.427 1.00 0.00 C ATOM 522 O LEU A 38 -4.288 -0.549 0.245 1.00 0.00 O ATOM 523 CB LEU A 38 -4.301 -3.315 2.403 1.00 0.00 C ATOM 524 CG LEU A 38 -5.232 -3.413 3.613 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.476 -4.239 3.282 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.488 -3.961 4.833 1.00 0.00 C ATOM 0 H LEU A 38 -5.377 -4.659 0.613 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.761 -2.108 1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.952 -4.318 2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.424 -2.734 2.690 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.571 -2.408 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.121 -4.293 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.018 -3.768 2.462 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.177 -5.245 2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.172 -4.021 5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.102 -4.955 4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.660 -3.298 5.082 1.00 0.00 H new ATOM 538 N LEU A 39 -2.806 -2.244 0.040 1.00 0.00 N ATOM 539 CA LEU A 39 -1.813 -1.440 -0.652 1.00 0.00 C ATOM 540 C LEU A 39 -2.498 -0.629 -1.754 1.00 0.00 C ATOM 541 O LEU A 39 -2.560 0.597 -1.680 1.00 0.00 O ATOM 542 CB LEU A 39 -0.668 -2.321 -1.157 1.00 0.00 C ATOM 543 CG LEU A 39 0.465 -2.583 -0.164 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.348 -3.741 -0.632 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.276 -1.311 0.092 1.00 0.00 C ATOM 0 H LEU A 39 -2.537 -3.216 0.192 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.356 -0.725 0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.083 -3.281 -1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.244 -1.856 -2.047 1.00 0.00 H new ATOM 0 HG LEU A 39 0.023 -2.879 0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.146 -3.906 0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.746 -4.645 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.783 -3.498 -1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.075 -1.526 0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.708 -0.960 -0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.624 -0.540 0.502 1.00 0.00 H new ATOM 557 N GLN A 40 -2.995 -1.347 -2.751 1.00 0.00 N ATOM 558 CA GLN A 40 -3.672 -0.709 -3.866 1.00 0.00 C ATOM 559 C GLN A 40 -4.618 0.381 -3.360 1.00 0.00 C ATOM 560 O GLN A 40 -4.424 1.561 -3.650 1.00 0.00 O ATOM 561 CB GLN A 40 -4.425 -1.739 -4.712 1.00 0.00 C ATOM 562 CG GLN A 40 -4.159 -1.524 -6.203 1.00 0.00 C ATOM 563 CD GLN A 40 -5.367 -1.945 -7.042 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.475 -1.465 -6.866 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.093 -2.867 -7.961 1.00 0.00 N ATOM 0 H GLN A 40 -2.942 -2.364 -2.809 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.920 -0.243 -4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.118 -2.745 -4.425 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.495 -1.664 -4.515 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.932 -0.474 -6.388 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.283 -2.098 -6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.143 -3.227 -8.055 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.833 -3.214 -8.571 1.00 0.00 H new ATOM 574 N ALA A 41 -5.622 -0.052 -2.611 1.00 0.00 N ATOM 575 CA ALA A 41 -6.599 0.873 -2.061 1.00 0.00 C ATOM 576 C ALA A 41 -5.871 1.997 -1.322 1.00 0.00 C ATOM 577 O ALA A 41 -6.425 3.078 -1.127 1.00 0.00 O ATOM 578 CB ALA A 41 -7.569 0.112 -1.155 1.00 0.00 C ATOM 0 H ALA A 41 -5.780 -1.031 -2.372 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.187 1.329 -2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.302 0.806 -0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.082 -0.656 -1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.015 -0.357 -0.342 1.00 0.00 H new ATOM 584 N ALA A 42 -4.640 1.704 -0.930 1.00 0.00 N ATOM 585 CA ALA A 42 -3.830 2.677 -0.216 1.00 0.00 C ATOM 586 C ALA A 42 -2.802 3.281 -1.175 1.00 0.00 C ATOM 587 O ALA A 42 -1.708 3.660 -0.760 1.00 0.00 O ATOM 588 CB ALA A 42 -3.175 2.007 0.994 1.00 0.00 C ATOM 0 H ALA A 42 -4.183 0.807 -1.093 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.450 3.491 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.568 2.737 1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.948 1.621 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.542 1.186 0.657 1.00 0.00 H new ATOM 594 N HIS A 43 -3.191 3.351 -2.440 1.00 0.00 N ATOM 595 CA HIS A 43 -2.317 3.902 -3.462 1.00 0.00 C ATOM 596 C HIS A 43 -0.939 3.245 -3.368 1.00 0.00 C ATOM 597 O HIS A 43 0.054 3.806 -3.830 1.00 0.00 O ATOM 598 CB HIS A 43 -2.255 5.427 -3.358 1.00 0.00 C ATOM 599 CG HIS A 43 -3.607 6.092 -3.253 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.071 6.664 -2.082 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.588 6.269 -4.184 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.279 7.160 -2.309 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.597 6.913 -3.612 1.00 0.00 N ATOM 0 H HIS A 43 -4.099 3.035 -2.780 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.720 3.679 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.660 5.697 -2.486 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.736 5.820 -4.232 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.550 5.941 -5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.902 7.670 -1.589 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.468 7.180 -4.071 1.00 0.00 H new ATOM 611 N TRP A 44 -0.921 2.065 -2.766 1.00 0.00 N ATOM 612 CA TRP A 44 0.319 1.325 -2.605 1.00 0.00 C ATOM 613 C TRP A 44 1.193 2.079 -1.601 1.00 0.00 C ATOM 614 O TRP A 44 2.412 2.139 -1.756 1.00 0.00 O ATOM 615 CB TRP A 44 1.008 1.110 -3.954 1.00 0.00 C ATOM 616 CG TRP A 44 0.160 0.343 -4.971 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.824 0.816 -5.749 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.261 -1.060 -5.291 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.362 -0.175 -6.543 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.682 -1.353 -6.256 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.119 -2.050 -4.782 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.855 -2.633 -6.795 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.934 -3.325 -5.331 1.00 0.00 C ATOM 624 CH2 TRP A 44 -0.010 -3.635 -6.303 1.00 0.00 C ATOM 0 H TRP A 44 -1.746 1.603 -2.384 1.00 0.00 H new ATOM 0 HA TRP A 44 0.124 0.326 -2.215 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.272 2.080 -4.374 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.940 0.569 -3.792 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.154 1.844 -5.753 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.120 -0.064 -7.217 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.863 -1.844 -4.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.600 -2.837 -7.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.569 -4.123 -4.974 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.091 -4.645 -6.677 1.00 0.00 H new ATOM 635 N GLN A 45 0.536 2.636 -0.594 1.00 0.00 N ATOM 636 CA GLN A 45 1.238 3.384 0.435 1.00 0.00 C ATOM 637 C GLN A 45 1.560 2.476 1.624 1.00 0.00 C ATOM 638 O GLN A 45 0.907 2.554 2.664 1.00 0.00 O ATOM 639 CB GLN A 45 0.424 4.601 0.879 1.00 0.00 C ATOM 640 CG GLN A 45 0.184 5.557 -0.292 1.00 0.00 C ATOM 641 CD GLN A 45 -0.999 6.485 -0.007 1.00 0.00 C ATOM 642 OE1 GLN A 45 -0.903 7.698 -0.095 1.00 0.00 O ATOM 643 NE2 GLN A 45 -2.115 5.850 0.337 1.00 0.00 N ATOM 0 H GLN A 45 -0.475 2.584 -0.469 1.00 0.00 H new ATOM 0 HA GLN A 45 2.176 3.749 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.532 4.274 1.288 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.950 5.123 1.678 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.081 6.150 -0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.008 4.985 -1.200 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.126 4.832 0.391 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.960 6.381 0.546 1.00 0.00 H new ATOM 652 N PHE A 46 2.567 1.637 1.431 1.00 0.00 N ATOM 653 CA PHE A 46 2.983 0.715 2.474 1.00 0.00 C ATOM 654 C PHE A 46 2.827 1.348 3.858 1.00 0.00 C ATOM 655 O PHE A 46 2.046 0.870 4.679 1.00 0.00 O ATOM 656 CB PHE A 46 4.462 0.405 2.232 1.00 0.00 C ATOM 657 CG PHE A 46 4.963 -0.843 2.962 1.00 0.00 C ATOM 658 CD1 PHE A 46 5.093 -0.833 4.315 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.279 -1.962 2.257 1.00 0.00 C ATOM 660 CE1 PHE A 46 5.558 -1.991 4.993 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.744 -3.121 2.934 1.00 0.00 C ATOM 662 CZ PHE A 46 5.874 -3.110 4.288 1.00 0.00 C ATOM 0 H PHE A 46 3.107 1.576 0.568 1.00 0.00 H new ATOM 0 HA PHE A 46 2.368 -0.185 2.444 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.626 0.278 1.162 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.058 1.261 2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.843 0.056 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.176 -1.970 1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.661 -1.983 6.068 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.994 -4.010 2.374 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.228 -3.990 4.803 1.00 0.00 H new ATOM 672 N GLU A 47 3.584 2.414 4.075 1.00 0.00 N ATOM 673 CA GLU A 47 3.540 3.117 5.346 1.00 0.00 C ATOM 674 C GLU A 47 2.090 3.330 5.785 1.00 0.00 C ATOM 675 O GLU A 47 1.643 2.745 6.770 1.00 0.00 O ATOM 676 CB GLU A 47 4.289 4.449 5.262 1.00 0.00 C ATOM 677 CG GLU A 47 5.802 4.227 5.248 1.00 0.00 C ATOM 678 CD GLU A 47 6.512 5.227 6.163 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.982 5.457 7.271 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.569 5.738 5.734 1.00 0.00 O ATOM 0 H GLU A 47 4.231 2.808 3.392 1.00 0.00 H new ATOM 0 HA GLU A 47 4.040 2.504 6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.988 4.983 4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.018 5.077 6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.027 3.210 5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.179 4.329 4.230 1.00 0.00 H new ATOM 687 N THR A 48 1.394 4.170 5.031 1.00 0.00 N ATOM 688 CA THR A 48 0.004 4.467 5.330 1.00 0.00 C ATOM 689 C THR A 48 -0.794 3.173 5.501 1.00 0.00 C ATOM 690 O THR A 48 -1.317 2.900 6.581 1.00 0.00 O ATOM 691 CB THR A 48 -0.535 5.370 4.219 1.00 0.00 C ATOM 692 OG1 THR A 48 0.094 6.626 4.457 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.028 5.666 4.377 1.00 0.00 C ATOM 0 H THR A 48 1.767 4.654 4.214 1.00 0.00 H new ATOM 0 HA THR A 48 -0.092 4.998 6.277 1.00 0.00 H new ATOM 0 HB THR A 48 -0.359 4.900 3.252 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.198 7.272 3.780 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.359 6.311 3.563 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.589 4.732 4.351 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.201 6.167 5.330 1.00 0.00 H new ATOM 701 N ALA A 49 -0.861 2.409 4.420 1.00 0.00 N ATOM 702 CA ALA A 49 -1.586 1.150 4.438 1.00 0.00 C ATOM 703 C ALA A 49 -1.325 0.435 5.765 1.00 0.00 C ATOM 704 O ALA A 49 -2.263 0.039 6.455 1.00 0.00 O ATOM 705 CB ALA A 49 -1.173 0.306 3.230 1.00 0.00 C ATOM 0 H ALA A 49 -0.425 2.638 3.527 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.659 1.324 4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.717 -0.639 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.406 0.846 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.102 0.109 3.273 1.00 0.00 H new ATOM 711 N LEU A 50 -0.047 0.291 6.082 1.00 0.00 N ATOM 712 CA LEU A 50 0.349 -0.369 7.315 1.00 0.00 C ATOM 713 C LEU A 50 -0.250 0.382 8.506 1.00 0.00 C ATOM 714 O LEU A 50 -0.883 -0.222 9.370 1.00 0.00 O ATOM 715 CB LEU A 50 1.870 -0.514 7.380 1.00 0.00 C ATOM 716 CG LEU A 50 2.395 -1.755 8.105 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.066 -3.028 7.323 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.893 -1.630 8.393 1.00 0.00 C ATOM 0 H LEU A 50 0.728 0.620 5.506 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.046 -1.384 7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.258 -0.521 6.362 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.279 0.369 7.871 1.00 0.00 H new ATOM 0 HG LEU A 50 1.887 -1.828 9.067 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.450 -3.895 7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.985 -3.119 7.214 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.528 -2.979 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.240 -2.525 8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.436 -1.518 7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.071 -0.757 9.021 1.00 0.00 H new ATOM 730 N SER A 51 -0.027 1.688 8.513 1.00 0.00 N ATOM 731 CA SER A 51 -0.536 2.528 9.583 1.00 0.00 C ATOM 732 C SER A 51 -2.039 2.300 9.758 1.00 0.00 C ATOM 733 O SER A 51 -2.518 2.127 10.877 1.00 0.00 O ATOM 734 CB SER A 51 -0.252 4.006 9.306 1.00 0.00 C ATOM 735 OG SER A 51 0.154 4.701 10.482 1.00 0.00 O ATOM 0 H SER A 51 0.499 2.185 7.794 1.00 0.00 H new ATOM 0 HA SER A 51 -0.024 2.254 10.505 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.527 4.090 8.548 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.146 4.477 8.897 1.00 0.00 H new ATOM 0 HG SER A 51 0.327 5.640 10.263 1.00 0.00 H new ATOM 741 N THR A 52 -2.741 2.307 8.634 1.00 0.00 N ATOM 742 CA THR A 52 -4.179 2.103 8.649 1.00 0.00 C ATOM 743 C THR A 52 -4.512 0.681 9.106 1.00 0.00 C ATOM 744 O THR A 52 -5.106 0.489 10.165 1.00 0.00 O ATOM 745 CB THR A 52 -4.718 2.435 7.256 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.672 3.858 7.196 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.204 2.104 7.109 1.00 0.00 C ATOM 0 H THR A 52 -2.340 2.451 7.707 1.00 0.00 H new ATOM 0 HA THR A 52 -4.664 2.763 9.368 1.00 0.00 H new ATOM 0 HB THR A 52 -4.148 1.886 6.506 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.003 4.160 6.324 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.536 2.359 6.102 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.359 1.039 7.283 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.778 2.678 7.836 1.00 0.00 H new ATOM 755 N PHE A 53 -4.113 -0.279 8.284 1.00 0.00 N ATOM 756 CA PHE A 53 -4.362 -1.677 8.590 1.00 0.00 C ATOM 757 C PHE A 53 -4.205 -1.946 10.088 1.00 0.00 C ATOM 758 O PHE A 53 -5.049 -2.602 10.696 1.00 0.00 O ATOM 759 CB PHE A 53 -3.319 -2.494 7.825 1.00 0.00 C ATOM 760 CG PHE A 53 -3.040 -3.871 8.432 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.834 -4.928 8.114 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.997 -4.037 9.290 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.575 -6.206 8.677 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.738 -5.315 9.853 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.532 -6.372 9.535 1.00 0.00 C ATOM 0 H PHE A 53 -3.619 -0.116 7.407 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.379 -1.946 8.304 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.656 -2.623 6.797 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.387 -1.930 7.786 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.662 -4.796 7.433 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.366 -3.197 9.543 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.206 -7.046 8.424 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.910 -5.447 10.534 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.335 -7.344 9.964 1.00 0.00 H new ATOM 775 N PHE A 54 -3.118 -1.426 10.640 1.00 0.00 N ATOM 776 CA PHE A 54 -2.840 -1.602 12.055 1.00 0.00 C ATOM 777 C PHE A 54 -3.829 -0.810 12.911 1.00 0.00 C ATOM 778 O PHE A 54 -4.376 -1.334 13.881 1.00 0.00 O ATOM 779 CB PHE A 54 -1.427 -1.069 12.303 1.00 0.00 C ATOM 780 CG PHE A 54 -0.341 -2.145 12.269 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.374 -3.173 13.159 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.659 -2.074 11.350 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.635 -4.172 13.127 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.668 -3.072 11.318 1.00 0.00 C ATOM 785 CZ PHE A 54 1.634 -4.101 12.208 1.00 0.00 C ATOM 0 H PHE A 54 -2.420 -0.883 10.132 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.931 -2.654 12.324 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.198 -0.313 11.552 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.402 -0.573 13.273 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.167 -3.230 13.890 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.685 -1.257 10.644 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.609 -4.989 13.833 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.462 -3.015 10.588 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.401 -4.861 12.184 1.00 0.00 H new