USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot 180:sc= 0.0749 USER MOD Set 1.2: A 39 GLN : amide:sc= -1.14 K(o=-3.5,f=-2.7) USER MOD Set 1.3: A 89 MET CE :methyl -134:sc= -2.4 (180deg=-6.63!) USER MOD Single : A 14 GLN : amide:sc= -0.0555 X(o=-0.056,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.25) USER MOD Single : A 20 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0622 K(o=-0.062,f=-1.4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0875 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 41 THR OG1 : rot -78:sc= 0.178 USER MOD Single : A 45 THR OG1 : rot 151:sc= -0.672 USER MOD Single : A 46 SER OG : rot 88:sc= -0.524 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -90:sc= 0.232 USER MOD Single : A 56 GLN : amide:sc= -5.65! K(o=-5.6!,f=-4.6) USER MOD Single : A 64 GLN : amide:sc= -0.489 X(o=-0.49,f=0) USER MOD Single : A 66 MET CE :methyl 146:sc= -0.569 (180deg=-2.07!) USER MOD Single : A 86 MET CE :methyl 171:sc= -0.913 (180deg=-1.03) USER MOD Single : A 87 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 1.622 -9.681 -2.708 1.00 0.00 N ATOM 150 CA TRP A 11 2.377 -8.708 -3.488 1.00 0.00 C ATOM 151 C TRP A 11 3.800 -9.219 -3.730 1.00 0.00 C ATOM 152 O TRP A 11 4.318 -10.025 -2.958 1.00 0.00 O ATOM 153 CB TRP A 11 2.369 -7.324 -2.794 1.00 0.00 C ATOM 154 CG TRP A 11 3.628 -6.950 -2.054 1.00 0.00 C ATOM 155 CD1 TRP A 11 4.331 -5.788 -2.195 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.340 -7.733 -1.085 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.429 -5.794 -1.372 1.00 0.00 N ATOM 158 CE2 TRP A 11 5.458 -6.977 -0.680 1.00 0.00 C ATOM 159 CE3 TRP A 11 4.140 -8.994 -0.513 1.00 0.00 C ATOM 160 CZ2 TRP A 11 6.370 -7.440 0.265 1.00 0.00 C ATOM 161 CZ3 TRP A 11 5.050 -9.454 0.421 1.00 0.00 C ATOM 162 CH2 TRP A 11 6.151 -8.678 0.803 1.00 0.00 C ATOM 0 HA TRP A 11 1.899 -8.582 -4.459 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.175 -6.562 -3.549 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.536 -7.296 -2.091 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.062 -4.980 -2.859 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.112 -5.041 -1.289 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.290 -9.597 -0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.219 -6.843 0.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.909 -10.429 0.864 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.842 -9.065 1.538 1.00 0.00 H new ATOM 173 N ASP A 12 4.414 -8.773 -4.818 1.00 0.00 N ATOM 174 CA ASP A 12 5.769 -9.196 -5.144 1.00 0.00 C ATOM 175 C ASP A 12 6.796 -8.261 -4.507 1.00 0.00 C ATOM 176 O ASP A 12 6.601 -7.046 -4.470 1.00 0.00 O ATOM 177 CB ASP A 12 5.972 -9.236 -6.660 1.00 0.00 C ATOM 178 CG ASP A 12 4.738 -9.714 -7.402 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.549 -10.943 -7.510 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.961 -8.857 -7.876 1.00 0.00 O ATOM 0 H ASP A 12 3.999 -8.123 -5.485 1.00 0.00 H new ATOM 0 HA ASP A 12 5.913 -10.199 -4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.241 -8.240 -7.013 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.809 -9.894 -6.893 1.00 0.00 H new ATOM 185 N PRO A 13 7.905 -8.819 -3.990 1.00 0.00 N ATOM 186 CA PRO A 13 8.957 -8.033 -3.344 1.00 0.00 C ATOM 187 C PRO A 13 9.866 -7.333 -4.349 1.00 0.00 C ATOM 188 O PRO A 13 10.574 -6.387 -4.003 1.00 0.00 O ATOM 189 CB PRO A 13 9.738 -9.084 -2.559 1.00 0.00 C ATOM 190 CG PRO A 13 9.573 -10.340 -3.344 1.00 0.00 C ATOM 191 CD PRO A 13 8.213 -10.262 -3.989 1.00 0.00 C ATOM 0 HA PRO A 13 8.550 -7.230 -2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.789 -8.810 -2.466 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.347 -9.195 -1.548 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.355 -10.433 -4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.647 -11.215 -2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.226 -10.669 -5.000 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.471 -10.829 -3.427 1.00 0.00 H new ATOM 199 N GLN A 14 9.846 -7.803 -5.592 1.00 0.00 N ATOM 200 CA GLN A 14 10.673 -7.219 -6.641 1.00 0.00 C ATOM 201 C GLN A 14 9.816 -6.491 -7.672 1.00 0.00 C ATOM 202 O GLN A 14 10.199 -5.435 -8.176 1.00 0.00 O ATOM 203 CB GLN A 14 11.504 -8.304 -7.329 1.00 0.00 C ATOM 204 CG GLN A 14 12.932 -8.392 -6.817 1.00 0.00 C ATOM 205 CD GLN A 14 13.570 -9.737 -7.102 1.00 0.00 C ATOM 206 OE1 GLN A 14 14.543 -9.829 -7.851 1.00 0.00 O ATOM 207 NE2 GLN A 14 13.024 -10.790 -6.505 1.00 0.00 N ATOM 0 H GLN A 14 9.267 -8.585 -5.897 1.00 0.00 H new ATOM 0 HA GLN A 14 11.343 -6.496 -6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 14 11.016 -9.268 -7.187 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.523 -8.110 -8.402 1.00 0.00 H new ATOM 0 HG2 GLN A 14 13.529 -7.605 -7.279 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.941 -8.210 -5.742 1.00 0.00 H new ATOM 0 HE21 GLN A 14 12.218 -10.668 -5.892 1.00 0.00 H new ATOM 0 HE22 GLN A 14 13.411 -11.721 -6.659 1.00 0.00 H new ATOM 216 N ASN A 15 8.657 -7.061 -7.982 1.00 0.00 N ATOM 217 CA ASN A 15 7.749 -6.467 -8.957 1.00 0.00 C ATOM 218 C ASN A 15 6.812 -5.460 -8.297 1.00 0.00 C ATOM 219 O ASN A 15 6.259 -4.585 -8.963 1.00 0.00 O ATOM 220 CB ASN A 15 6.932 -7.558 -9.652 1.00 0.00 C ATOM 221 CG ASN A 15 7.766 -8.776 -9.997 1.00 0.00 C ATOM 222 OD1 ASN A 15 7.393 -9.906 -9.685 1.00 0.00 O ATOM 223 ND2 ASN A 15 8.903 -8.550 -10.645 1.00 0.00 N ATOM 0 H ASN A 15 8.324 -7.934 -7.572 1.00 0.00 H new ATOM 0 HA ASN A 15 8.351 -5.940 -9.697 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.107 -7.858 -9.005 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.492 -7.153 -10.563 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.506 -9.331 -10.904 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.173 -7.596 -10.884 1.00 0.00 H new ATOM 230 N GLY A 16 6.634 -5.588 -6.985 1.00 0.00 N ATOM 231 CA GLY A 16 5.754 -4.686 -6.266 1.00 0.00 C ATOM 232 C GLY A 16 4.366 -5.266 -6.079 1.00 0.00 C ATOM 233 O GLY A 16 4.218 -6.451 -5.784 1.00 0.00 O ATOM 0 H GLY A 16 7.083 -6.299 -6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.186 -4.461 -5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.682 -3.743 -6.808 1.00 0.00 H new ATOM 237 N PHE A 17 3.346 -4.435 -6.260 1.00 0.00 N ATOM 238 CA PHE A 17 1.967 -4.881 -6.114 1.00 0.00 C ATOM 239 C PHE A 17 1.483 -5.577 -7.381 1.00 0.00 C ATOM 240 O PHE A 17 2.269 -5.867 -8.282 1.00 0.00 O ATOM 241 CB PHE A 17 1.052 -3.697 -5.795 1.00 0.00 C ATOM 242 CG PHE A 17 0.494 -3.726 -4.402 1.00 0.00 C ATOM 243 CD1 PHE A 17 -0.535 -4.594 -4.072 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.998 -2.886 -3.423 1.00 0.00 C ATOM 245 CE1 PHE A 17 -1.051 -4.622 -2.790 1.00 0.00 C ATOM 246 CE2 PHE A 17 0.486 -2.909 -2.139 1.00 0.00 C ATOM 247 CZ PHE A 17 -0.539 -3.779 -1.823 1.00 0.00 C ATOM 0 H PHE A 17 3.448 -3.451 -6.508 1.00 0.00 H new ATOM 0 HA PHE A 17 1.931 -5.593 -5.289 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.609 -2.770 -5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.227 -3.684 -6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.938 -5.256 -4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.800 -2.205 -3.665 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.853 -5.302 -2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.887 -2.248 -1.385 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.940 -3.800 -0.820 1.00 0.00 H new ATOM 257 N ASP A 18 0.183 -5.837 -7.440 1.00 0.00 N ATOM 258 CA ASP A 18 -0.417 -6.489 -8.598 1.00 0.00 C ATOM 259 C ASP A 18 -1.442 -5.575 -9.255 1.00 0.00 C ATOM 260 O ASP A 18 -2.597 -5.954 -9.443 1.00 0.00 O ATOM 261 CB ASP A 18 -1.083 -7.800 -8.182 1.00 0.00 C ATOM 262 CG ASP A 18 -1.225 -8.770 -9.338 1.00 0.00 C ATOM 263 OD1 ASP A 18 -1.173 -8.318 -10.502 1.00 0.00 O ATOM 264 OD2 ASP A 18 -1.388 -9.981 -9.081 1.00 0.00 O ATOM 0 H ASP A 18 -0.478 -5.606 -6.698 1.00 0.00 H new ATOM 0 HA ASP A 18 0.373 -6.704 -9.317 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.497 -8.266 -7.390 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.068 -7.588 -7.767 1.00 0.00 H new ATOM 269 N VAL A 19 -1.019 -4.357 -9.577 1.00 0.00 N ATOM 270 CA VAL A 19 -1.902 -3.372 -10.196 1.00 0.00 C ATOM 271 C VAL A 19 -2.693 -3.976 -11.353 1.00 0.00 C ATOM 272 O VAL A 19 -3.787 -3.514 -11.676 1.00 0.00 O ATOM 273 CB VAL A 19 -1.114 -2.150 -10.705 1.00 0.00 C ATOM 274 CG1 VAL A 19 -0.910 -1.146 -9.579 1.00 0.00 C ATOM 275 CG2 VAL A 19 0.221 -2.580 -11.297 1.00 0.00 C ATOM 0 H VAL A 19 -0.067 -4.027 -9.419 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.598 -3.049 -9.422 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.692 -1.668 -11.494 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.352 -0.288 -9.953 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.879 -0.814 -9.207 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.352 -1.616 -8.769 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.762 -1.702 -11.651 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.811 -3.087 -10.534 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.047 -3.259 -12.131 1.00 0.00 H new ATOM 285 N ASN A 20 -2.142 -5.018 -11.966 1.00 0.00 N ATOM 286 CA ASN A 20 -2.806 -5.683 -13.081 1.00 0.00 C ATOM 287 C ASN A 20 -4.017 -6.479 -12.602 1.00 0.00 C ATOM 288 O ASN A 20 -4.930 -6.761 -13.378 1.00 0.00 O ATOM 289 CB ASN A 20 -1.827 -6.609 -13.805 1.00 0.00 C ATOM 290 CG ASN A 20 -1.336 -6.022 -15.113 1.00 0.00 C ATOM 291 OD1 ASN A 20 -1.287 -6.706 -16.136 1.00 0.00 O ATOM 292 ND2 ASN A 20 -0.967 -4.746 -15.087 1.00 0.00 N ATOM 0 H ASN A 20 -1.240 -5.419 -11.711 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.151 -4.915 -13.773 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.974 -6.809 -13.157 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.312 -7.566 -13.999 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.627 -4.296 -15.937 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.024 -4.216 -14.217 1.00 0.00 H new ATOM 299 N ASN A 21 -4.018 -6.845 -11.322 1.00 0.00 N ATOM 300 CA ASN A 21 -5.116 -7.618 -10.753 1.00 0.00 C ATOM 301 C ASN A 21 -5.559 -7.055 -9.403 1.00 0.00 C ATOM 302 O ASN A 21 -6.116 -7.778 -8.577 1.00 0.00 O ATOM 303 CB ASN A 21 -4.703 -9.083 -10.593 1.00 0.00 C ATOM 304 CG ASN A 21 -4.739 -9.841 -11.906 1.00 0.00 C ATOM 305 OD1 ASN A 21 -5.535 -9.530 -12.793 1.00 0.00 O ATOM 306 ND2 ASN A 21 -3.876 -10.841 -12.037 1.00 0.00 N ATOM 0 H ASN A 21 -3.273 -6.619 -10.663 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.959 -7.550 -11.441 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.697 -9.130 -10.177 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.367 -9.569 -9.878 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.855 -11.387 -12.899 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.234 -11.064 -11.276 1.00 0.00 H new ATOM 313 N LEU A 22 -5.323 -5.764 -9.185 1.00 0.00 N ATOM 314 CA LEU A 22 -5.719 -5.120 -7.935 1.00 0.00 C ATOM 315 C LEU A 22 -7.234 -4.994 -7.835 1.00 0.00 C ATOM 316 O LEU A 22 -7.941 -5.041 -8.842 1.00 0.00 O ATOM 317 CB LEU A 22 -5.080 -3.736 -7.806 1.00 0.00 C ATOM 318 CG LEU A 22 -3.637 -3.729 -7.301 1.00 0.00 C ATOM 319 CD1 LEU A 22 -3.129 -2.302 -7.170 1.00 0.00 C ATOM 320 CD2 LEU A 22 -3.533 -4.459 -5.970 1.00 0.00 C ATOM 0 H LEU A 22 -4.862 -5.146 -9.853 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.366 -5.751 -7.120 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.109 -3.248 -8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.688 -3.135 -7.130 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.014 -4.252 -8.027 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.100 -2.314 -6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.167 -1.812 -8.143 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.755 -1.756 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.499 -4.444 -5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.167 -3.965 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.858 -5.492 -6.095 1.00 0.00 H new ATOM 332 N ASP A 23 -7.726 -4.835 -6.611 1.00 0.00 N ATOM 333 CA ASP A 23 -9.157 -4.694 -6.374 1.00 0.00 C ATOM 334 C ASP A 23 -9.592 -3.240 -6.539 1.00 0.00 C ATOM 335 O ASP A 23 -8.882 -2.322 -6.127 1.00 0.00 O ATOM 336 CB ASP A 23 -9.513 -5.189 -4.970 1.00 0.00 C ATOM 337 CG ASP A 23 -10.988 -5.502 -4.823 1.00 0.00 C ATOM 338 OD1 ASP A 23 -11.385 -6.648 -5.124 1.00 0.00 O ATOM 339 OD2 ASP A 23 -11.748 -4.603 -4.406 1.00 0.00 O ATOM 0 H ASP A 23 -7.154 -4.801 -5.767 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.686 -5.300 -7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.931 -6.083 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.231 -4.432 -4.239 1.00 0.00 H new ATOM 344 N PRO A 24 -10.767 -3.009 -7.149 1.00 0.00 N ATOM 345 CA PRO A 24 -11.286 -1.657 -7.374 1.00 0.00 C ATOM 346 C PRO A 24 -11.371 -0.842 -6.089 1.00 0.00 C ATOM 347 O PRO A 24 -11.439 0.387 -6.126 1.00 0.00 O ATOM 348 CB PRO A 24 -12.686 -1.897 -7.945 1.00 0.00 C ATOM 349 CG PRO A 24 -12.639 -3.267 -8.524 1.00 0.00 C ATOM 350 CD PRO A 24 -11.674 -4.045 -7.677 1.00 0.00 C ATOM 0 HA PRO A 24 -10.635 -1.082 -8.033 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -13.447 -1.823 -7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.934 -1.156 -8.705 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -13.626 -3.728 -8.513 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -12.311 -3.240 -9.563 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -12.184 -4.579 -6.875 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.135 -4.789 -8.263 1.00 0.00 H new ATOM 358 N ASP A 25 -11.372 -1.530 -4.953 1.00 0.00 N ATOM 359 CA ASP A 25 -11.461 -0.863 -3.661 1.00 0.00 C ATOM 360 C ASP A 25 -10.098 -0.353 -3.205 1.00 0.00 C ATOM 361 O ASP A 25 -9.932 0.834 -2.927 1.00 0.00 O ATOM 362 CB ASP A 25 -12.038 -1.813 -2.610 1.00 0.00 C ATOM 363 CG ASP A 25 -13.410 -2.333 -2.990 1.00 0.00 C ATOM 364 OD1 ASP A 25 -13.788 -2.201 -4.174 1.00 0.00 O ATOM 365 OD2 ASP A 25 -14.109 -2.869 -2.105 1.00 0.00 O ATOM 0 H ASP A 25 -11.312 -2.547 -4.901 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.126 -0.007 -3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.359 -2.655 -2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.101 -1.296 -1.653 1.00 0.00 H new ATOM 370 N LEU A 26 -9.130 -1.259 -3.107 1.00 0.00 N ATOM 371 CA LEU A 26 -7.788 -0.892 -2.666 1.00 0.00 C ATOM 372 C LEU A 26 -7.076 -0.052 -3.719 1.00 0.00 C ATOM 373 O LEU A 26 -6.402 0.925 -3.393 1.00 0.00 O ATOM 374 CB LEU A 26 -6.965 -2.140 -2.341 1.00 0.00 C ATOM 375 CG LEU A 26 -6.663 -3.054 -3.530 1.00 0.00 C ATOM 376 CD1 LEU A 26 -5.319 -2.697 -4.150 1.00 0.00 C ATOM 377 CD2 LEU A 26 -6.682 -4.510 -3.092 1.00 0.00 C ATOM 0 H LEU A 26 -9.248 -2.248 -3.326 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.887 -0.294 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.021 -1.826 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.496 -2.719 -1.585 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.435 -2.910 -4.285 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.121 -3.357 -4.994 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.341 -1.663 -4.495 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.532 -2.814 -3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.466 -5.150 -3.947 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.928 -4.668 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.666 -4.757 -2.693 1.00 0.00 H new ATOM 389 N ARG A 27 -7.231 -0.430 -4.984 1.00 0.00 N ATOM 390 CA ARG A 27 -6.609 0.311 -6.073 1.00 0.00 C ATOM 391 C ARG A 27 -7.052 1.769 -6.040 1.00 0.00 C ATOM 392 O ARG A 27 -6.276 2.673 -6.348 1.00 0.00 O ATOM 393 CB ARG A 27 -6.956 -0.322 -7.424 1.00 0.00 C ATOM 394 CG ARG A 27 -8.419 -0.185 -7.811 1.00 0.00 C ATOM 395 CD ARG A 27 -8.623 0.922 -8.834 1.00 0.00 C ATOM 396 NE ARG A 27 -9.995 1.421 -8.835 1.00 0.00 N ATOM 397 CZ ARG A 27 -10.477 2.247 -9.758 1.00 0.00 C ATOM 398 NH1 ARG A 27 -9.701 2.663 -10.749 1.00 0.00 N ATOM 399 NH2 ARG A 27 -11.736 2.658 -9.690 1.00 0.00 N ATOM 0 H ARG A 27 -7.778 -1.239 -5.278 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.527 0.271 -5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.341 0.137 -8.198 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.695 -1.380 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.779 -1.130 -8.219 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.014 0.025 -6.922 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.939 1.743 -8.620 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.373 0.548 -9.827 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.618 1.119 -8.086 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.732 2.349 -10.804 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.073 3.297 -11.456 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.336 2.340 -8.929 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.105 3.292 -10.399 1.00 0.00 H new ATOM 413 N SER A 28 -8.306 1.989 -5.655 1.00 0.00 N ATOM 414 CA SER A 28 -8.847 3.337 -5.544 1.00 0.00 C ATOM 415 C SER A 28 -8.119 4.119 -4.457 1.00 0.00 C ATOM 416 O SER A 28 -7.841 5.308 -4.611 1.00 0.00 O ATOM 417 CB SER A 28 -10.345 3.283 -5.235 1.00 0.00 C ATOM 418 OG SER A 28 -11.106 3.834 -6.296 1.00 0.00 O ATOM 0 H SER A 28 -8.966 1.249 -5.415 1.00 0.00 H new ATOM 0 HA SER A 28 -8.700 3.845 -6.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.647 2.250 -5.065 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.549 3.830 -4.315 1.00 0.00 H new ATOM 0 HG SER A 28 -12.059 3.786 -6.074 1.00 0.00 H new ATOM 424 N LEU A 29 -7.813 3.438 -3.356 1.00 0.00 N ATOM 425 CA LEU A 29 -7.114 4.058 -2.237 1.00 0.00 C ATOM 426 C LEU A 29 -5.781 4.644 -2.689 1.00 0.00 C ATOM 427 O LEU A 29 -5.478 5.806 -2.419 1.00 0.00 O ATOM 428 CB LEU A 29 -6.884 3.031 -1.125 1.00 0.00 C ATOM 429 CG LEU A 29 -5.935 3.479 -0.012 1.00 0.00 C ATOM 430 CD1 LEU A 29 -6.596 4.534 0.860 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.503 2.287 0.828 1.00 0.00 C ATOM 0 H LEU A 29 -8.040 2.453 -3.216 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.734 4.868 -1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.847 2.779 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.490 2.118 -1.571 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.049 3.919 -0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.906 4.841 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.858 5.398 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.499 4.121 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.828 2.622 1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.380 1.821 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.990 1.563 0.195 1.00 0.00 H new ATOM 443 N PHE A 30 -4.988 3.832 -3.380 1.00 0.00 N ATOM 444 CA PHE A 30 -3.691 4.273 -3.878 1.00 0.00 C ATOM 445 C PHE A 30 -3.837 5.535 -4.721 1.00 0.00 C ATOM 446 O PHE A 30 -3.105 6.507 -4.535 1.00 0.00 O ATOM 447 CB PHE A 30 -3.037 3.167 -4.708 1.00 0.00 C ATOM 448 CG PHE A 30 -2.778 1.907 -3.934 1.00 0.00 C ATOM 449 CD1 PHE A 30 -2.358 1.961 -2.615 1.00 0.00 C ATOM 450 CD2 PHE A 30 -2.952 0.667 -4.527 1.00 0.00 C ATOM 451 CE1 PHE A 30 -2.118 0.802 -1.901 1.00 0.00 C ATOM 452 CE2 PHE A 30 -2.714 -0.496 -3.819 1.00 0.00 C ATOM 453 CZ PHE A 30 -2.296 -0.428 -2.504 1.00 0.00 C ATOM 0 H PHE A 30 -5.221 2.865 -3.608 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.056 4.498 -3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.678 2.935 -5.559 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.094 3.536 -5.111 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.216 2.920 -2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.278 0.608 -5.555 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.792 0.858 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.855 -1.456 -4.293 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.109 -1.335 -1.948 1.00 0.00 H new ATOM 463 N SER A 31 -4.787 5.510 -5.649 1.00 0.00 N ATOM 464 CA SER A 31 -5.034 6.651 -6.521 1.00 0.00 C ATOM 465 C SER A 31 -5.441 7.877 -5.710 1.00 0.00 C ATOM 466 O SER A 31 -4.930 8.975 -5.928 1.00 0.00 O ATOM 467 CB SER A 31 -6.126 6.313 -7.538 1.00 0.00 C ATOM 468 OG SER A 31 -6.022 4.967 -7.970 1.00 0.00 O ATOM 0 H SER A 31 -5.399 4.711 -5.816 1.00 0.00 H new ATOM 0 HA SER A 31 -4.110 6.879 -7.052 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.107 6.480 -7.092 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.047 6.981 -8.396 1.00 0.00 H new ATOM 0 HG SER A 31 -6.732 4.776 -8.618 1.00 0.00 H new ATOM 474 N ARG A 32 -6.362 7.679 -4.773 1.00 0.00 N ATOM 475 CA ARG A 32 -6.835 8.766 -3.925 1.00 0.00 C ATOM 476 C ARG A 32 -5.682 9.388 -3.145 1.00 0.00 C ATOM 477 O ARG A 32 -5.650 10.599 -2.925 1.00 0.00 O ATOM 478 CB ARG A 32 -7.906 8.256 -2.959 1.00 0.00 C ATOM 479 CG ARG A 32 -9.311 8.296 -3.536 1.00 0.00 C ATOM 480 CD ARG A 32 -10.041 6.980 -3.320 1.00 0.00 C ATOM 481 NE ARG A 32 -10.737 6.536 -4.525 1.00 0.00 N ATOM 482 CZ ARG A 32 -11.749 7.198 -5.076 1.00 0.00 C ATOM 483 NH1 ARG A 32 -12.178 8.329 -4.534 1.00 0.00 N ATOM 484 NH2 ARG A 32 -12.331 6.730 -6.172 1.00 0.00 N ATOM 0 H ARG A 32 -6.796 6.776 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.270 9.533 -4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.668 7.231 -2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.878 8.855 -2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.873 9.106 -3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.261 8.515 -4.603 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.327 6.216 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.759 7.093 -2.507 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.429 5.670 -4.968 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.731 8.693 -3.692 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.955 8.835 -4.959 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.002 5.861 -6.593 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.108 7.239 -6.594 1.00 0.00 H new ATOM 498 N ALA A 33 -4.734 8.552 -2.736 1.00 0.00 N ATOM 499 CA ALA A 33 -3.574 9.020 -1.986 1.00 0.00 C ATOM 500 C ALA A 33 -2.488 9.577 -2.910 1.00 0.00 C ATOM 501 O ALA A 33 -1.436 10.015 -2.443 1.00 0.00 O ATOM 502 CB ALA A 33 -3.014 7.894 -1.130 1.00 0.00 C ATOM 0 H ALA A 33 -4.746 7.547 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.903 9.833 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.148 8.255 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.778 7.554 -0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.714 7.065 -1.771 1.00 0.00 H new ATOM 508 N GLY A 34 -2.740 9.560 -4.219 1.00 0.00 N ATOM 509 CA GLY A 34 -1.765 10.070 -5.166 1.00 0.00 C ATOM 510 C GLY A 34 -0.703 9.047 -5.530 1.00 0.00 C ATOM 511 O GLY A 34 0.315 9.392 -6.130 1.00 0.00 O ATOM 0 H GLY A 34 -3.599 9.203 -4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.279 10.390 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.283 10.952 -4.744 1.00 0.00 H new ATOM 515 N ILE A 35 -0.934 7.788 -5.165 1.00 0.00 N ATOM 516 CA ILE A 35 0.014 6.722 -5.465 1.00 0.00 C ATOM 517 C ILE A 35 -0.237 6.137 -6.851 1.00 0.00 C ATOM 518 O ILE A 35 -1.265 5.505 -7.091 1.00 0.00 O ATOM 519 CB ILE A 35 -0.058 5.591 -4.421 1.00 0.00 C ATOM 520 CG1 ILE A 35 0.183 6.147 -3.016 1.00 0.00 C ATOM 521 CG2 ILE A 35 0.954 4.502 -4.744 1.00 0.00 C ATOM 522 CD1 ILE A 35 0.034 5.112 -1.923 1.00 0.00 C ATOM 0 H ILE A 35 -1.768 7.483 -4.662 1.00 0.00 H new ATOM 0 HA ILE A 35 1.008 7.168 -5.436 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.056 5.153 -4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.186 6.571 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.517 6.962 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.889 3.712 -3.996 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.741 4.088 -5.729 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.958 4.925 -4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.219 5.577 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.977 4.705 -1.943 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.753 4.308 -2.083 1.00 0.00 H new ATOM 534 N SER A 36 0.708 6.352 -7.759 1.00 0.00 N ATOM 535 CA SER A 36 0.591 5.840 -9.119 1.00 0.00 C ATOM 536 C SER A 36 1.151 4.425 -9.219 1.00 0.00 C ATOM 537 O SER A 36 1.873 3.970 -8.332 1.00 0.00 O ATOM 538 CB SER A 36 1.323 6.759 -10.099 1.00 0.00 C ATOM 539 OG SER A 36 2.229 7.611 -9.420 1.00 0.00 O ATOM 0 H SER A 36 1.563 6.877 -7.578 1.00 0.00 H new ATOM 0 HA SER A 36 -0.467 5.813 -9.378 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.863 6.159 -10.831 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.599 7.359 -10.650 1.00 0.00 H new ATOM 0 HG SER A 36 2.685 8.187 -10.069 1.00 0.00 H new ATOM 545 N GLU A 37 0.819 3.736 -10.305 1.00 0.00 N ATOM 546 CA GLU A 37 1.296 2.375 -10.518 1.00 0.00 C ATOM 547 C GLU A 37 2.812 2.308 -10.373 1.00 0.00 C ATOM 548 O GLU A 37 3.363 1.284 -9.968 1.00 0.00 O ATOM 549 CB GLU A 37 0.879 1.875 -11.903 1.00 0.00 C ATOM 550 CG GLU A 37 -0.358 0.993 -11.883 1.00 0.00 C ATOM 551 CD GLU A 37 -1.433 1.473 -12.838 1.00 0.00 C ATOM 552 OE1 GLU A 37 -1.453 2.682 -13.151 1.00 0.00 O ATOM 553 OE2 GLU A 37 -2.255 0.640 -13.274 1.00 0.00 O ATOM 0 H GLU A 37 0.223 4.097 -11.050 1.00 0.00 H new ATOM 0 HA GLU A 37 0.846 1.733 -9.761 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.693 2.733 -12.549 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.706 1.317 -12.343 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.076 -0.027 -12.143 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.763 0.964 -10.871 1.00 0.00 H new ATOM 560 N ALA A 38 3.480 3.411 -10.695 1.00 0.00 N ATOM 561 CA ALA A 38 4.931 3.484 -10.588 1.00 0.00 C ATOM 562 C ALA A 38 5.389 3.117 -9.181 1.00 0.00 C ATOM 563 O ALA A 38 6.340 2.356 -9.005 1.00 0.00 O ATOM 564 CB ALA A 38 5.418 4.876 -10.961 1.00 0.00 C ATOM 0 H ALA A 38 3.039 4.266 -11.032 1.00 0.00 H new ATOM 0 HA ALA A 38 5.363 2.765 -11.284 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.504 4.916 -10.877 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.125 5.101 -11.986 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.974 5.609 -10.288 1.00 0.00 H new ATOM 570 N GLN A 39 4.697 3.655 -8.182 1.00 0.00 N ATOM 571 CA GLN A 39 5.022 3.374 -6.790 1.00 0.00 C ATOM 572 C GLN A 39 4.490 2.005 -6.378 1.00 0.00 C ATOM 573 O GLN A 39 5.059 1.340 -5.512 1.00 0.00 O ATOM 574 CB GLN A 39 4.438 4.456 -5.879 1.00 0.00 C ATOM 575 CG GLN A 39 5.196 5.773 -5.936 1.00 0.00 C ATOM 576 CD GLN A 39 4.274 6.975 -5.975 1.00 0.00 C ATOM 577 OE1 GLN A 39 3.745 7.333 -7.028 1.00 0.00 O ATOM 578 NE2 GLN A 39 4.074 7.606 -4.824 1.00 0.00 N ATOM 0 H GLN A 39 3.908 4.288 -8.311 1.00 0.00 H new ATOM 0 HA GLN A 39 6.107 3.371 -6.687 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.399 4.632 -6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.435 4.092 -4.852 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.850 5.849 -5.067 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.836 5.782 -6.818 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.532 7.276 -3.975 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.462 8.421 -4.789 1.00 0.00 H new ATOM 587 N LEU A 40 3.401 1.585 -7.013 1.00 0.00 N ATOM 588 CA LEU A 40 2.800 0.290 -6.721 1.00 0.00 C ATOM 589 C LEU A 40 3.683 -0.842 -7.235 1.00 0.00 C ATOM 590 O LEU A 40 3.656 -1.955 -6.709 1.00 0.00 O ATOM 591 CB LEU A 40 1.410 0.196 -7.353 1.00 0.00 C ATOM 592 CG LEU A 40 0.375 1.171 -6.789 1.00 0.00 C ATOM 593 CD1 LEU A 40 -0.977 0.951 -7.449 1.00 0.00 C ATOM 594 CD2 LEU A 40 0.265 1.019 -5.279 1.00 0.00 C ATOM 0 H LEU A 40 2.917 2.122 -7.732 1.00 0.00 H new ATOM 0 HA LEU A 40 2.706 0.193 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.503 0.368 -8.425 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.037 -0.820 -7.225 1.00 0.00 H new ATOM 0 HG LEU A 40 0.703 2.187 -7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.702 1.653 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.888 1.111 -8.523 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.312 -0.069 -7.261 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.476 1.721 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.040 0.001 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.232 1.226 -4.821 1.00 0.00 H new ATOM 606 N THR A 41 4.474 -0.545 -8.262 1.00 0.00 N ATOM 607 CA THR A 41 5.374 -1.530 -8.847 1.00 0.00 C ATOM 608 C THR A 41 6.795 -1.392 -8.295 1.00 0.00 C ATOM 609 O THR A 41 7.655 -2.229 -8.569 1.00 0.00 O ATOM 610 CB THR A 41 5.392 -1.386 -10.371 1.00 0.00 C ATOM 611 OG1 THR A 41 5.962 -0.146 -10.749 1.00 0.00 O ATOM 612 CG2 THR A 41 4.016 -1.471 -10.996 1.00 0.00 C ATOM 0 H THR A 41 4.509 0.373 -8.706 1.00 0.00 H new ATOM 0 HA THR A 41 5.003 -2.519 -8.579 1.00 0.00 H new ATOM 0 HB THR A 41 5.989 -2.222 -10.735 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.300 0.567 -10.633 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.100 -1.361 -12.077 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.570 -2.438 -10.763 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.386 -0.675 -10.599 1.00 0.00 H new ATOM 620 N ASP A 42 7.041 -0.338 -7.514 1.00 0.00 N ATOM 621 CA ASP A 42 8.360 -0.114 -6.932 1.00 0.00 C ATOM 622 C ASP A 42 8.545 -0.956 -5.677 1.00 0.00 C ATOM 623 O ASP A 42 7.897 -0.722 -4.658 1.00 0.00 O ATOM 624 CB ASP A 42 8.548 1.367 -6.597 1.00 0.00 C ATOM 625 CG ASP A 42 10.000 1.798 -6.674 1.00 0.00 C ATOM 626 OD1 ASP A 42 10.695 1.376 -7.623 1.00 0.00 O ATOM 627 OD2 ASP A 42 10.442 2.557 -5.787 1.00 0.00 O ATOM 0 H ASP A 42 6.346 0.369 -7.273 1.00 0.00 H new ATOM 0 HA ASP A 42 9.110 -0.411 -7.665 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.956 1.970 -7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.167 1.561 -5.594 1.00 0.00 H new ATOM 632 N ALA A 43 9.447 -1.929 -5.753 1.00 0.00 N ATOM 633 CA ALA A 43 9.710 -2.826 -4.632 1.00 0.00 C ATOM 634 C ALA A 43 9.864 -2.058 -3.322 1.00 0.00 C ATOM 635 O ALA A 43 9.515 -2.560 -2.254 1.00 0.00 O ATOM 636 CB ALA A 43 10.954 -3.656 -4.905 1.00 0.00 C ATOM 0 H ALA A 43 10.010 -2.117 -6.582 1.00 0.00 H new ATOM 0 HA ALA A 43 8.852 -3.490 -4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 43 11.140 -4.321 -4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 43 10.806 -4.248 -5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 43 11.810 -2.995 -5.041 1.00 0.00 H new ATOM 642 N GLU A 44 10.392 -0.843 -3.409 1.00 0.00 N ATOM 643 CA GLU A 44 10.592 -0.016 -2.226 1.00 0.00 C ATOM 644 C GLU A 44 9.261 0.505 -1.694 1.00 0.00 C ATOM 645 O GLU A 44 8.902 0.256 -0.543 1.00 0.00 O ATOM 646 CB GLU A 44 11.519 1.157 -2.550 1.00 0.00 C ATOM 647 CG GLU A 44 11.717 2.115 -1.387 1.00 0.00 C ATOM 648 CD GLU A 44 12.913 3.026 -1.579 1.00 0.00 C ATOM 649 OE1 GLU A 44 12.788 4.022 -2.322 1.00 0.00 O ATOM 650 OE2 GLU A 44 13.976 2.744 -0.986 1.00 0.00 O ATOM 0 H GLU A 44 10.688 -0.410 -4.284 1.00 0.00 H new ATOM 0 HA GLU A 44 11.053 -0.634 -1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 44 12.489 0.768 -2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.112 1.708 -3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.819 2.721 -1.264 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.844 1.543 -0.468 1.00 0.00 H new ATOM 657 N THR A 45 8.535 1.231 -2.537 1.00 0.00 N ATOM 658 CA THR A 45 7.247 1.795 -2.150 1.00 0.00 C ATOM 659 C THR A 45 6.201 0.701 -1.954 1.00 0.00 C ATOM 660 O THR A 45 5.356 0.794 -1.068 1.00 0.00 O ATOM 661 CB THR A 45 6.769 2.794 -3.204 1.00 0.00 C ATOM 662 OG1 THR A 45 7.841 3.186 -4.043 1.00 0.00 O ATOM 663 CG2 THR A 45 6.166 4.049 -2.611 1.00 0.00 C ATOM 0 H THR A 45 8.817 1.443 -3.494 1.00 0.00 H new ATOM 0 HA THR A 45 7.379 2.313 -1.200 1.00 0.00 H new ATOM 0 HB THR A 45 5.996 2.272 -3.768 1.00 0.00 H new ATOM 0 HG1 THR A 45 7.495 3.417 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.848 4.714 -3.414 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.305 3.784 -1.997 1.00 0.00 H new ATOM 0 HG23 THR A 45 6.910 4.554 -1.995 1.00 0.00 H new ATOM 671 N SER A 46 6.264 -0.343 -2.772 1.00 0.00 N ATOM 672 CA SER A 46 5.316 -1.442 -2.654 1.00 0.00 C ATOM 673 C SER A 46 5.365 -2.030 -1.251 1.00 0.00 C ATOM 674 O SER A 46 4.333 -2.360 -0.669 1.00 0.00 O ATOM 675 CB SER A 46 5.617 -2.533 -3.685 1.00 0.00 C ATOM 676 OG SER A 46 4.425 -3.012 -4.283 1.00 0.00 O ATOM 0 H SER A 46 6.954 -0.451 -3.516 1.00 0.00 H new ATOM 0 HA SER A 46 4.316 -1.051 -2.844 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.280 -2.138 -4.454 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.143 -3.358 -3.204 1.00 0.00 H new ATOM 0 HG SER A 46 4.200 -2.454 -5.057 1.00 0.00 H new ATOM 682 N LYS A 47 6.575 -2.136 -0.709 1.00 0.00 N ATOM 683 CA LYS A 47 6.781 -2.677 0.630 1.00 0.00 C ATOM 684 C LYS A 47 6.061 -1.840 1.684 1.00 0.00 C ATOM 685 O LYS A 47 5.273 -2.362 2.473 1.00 0.00 O ATOM 686 CB LYS A 47 8.278 -2.734 0.942 1.00 0.00 C ATOM 687 CG LYS A 47 8.593 -3.170 2.363 1.00 0.00 C ATOM 688 CD LYS A 47 8.517 -4.679 2.510 1.00 0.00 C ATOM 689 CE LYS A 47 9.872 -5.275 2.859 1.00 0.00 C ATOM 690 NZ LYS A 47 10.799 -5.269 1.693 1.00 0.00 N ATOM 0 H LYS A 47 7.433 -1.852 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 47 6.364 -3.684 0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.759 -3.422 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.713 -1.750 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.590 -2.826 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.892 -2.700 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.796 -4.934 3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.154 -5.118 1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.316 -4.711 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.739 -6.298 3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 11.711 -5.683 1.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.387 -5.829 0.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.947 -4.291 1.372 1.00 0.00 H new ATOM 704 N LEU A 48 6.355 -0.546 1.713 1.00 0.00 N ATOM 705 CA LEU A 48 5.739 0.351 2.685 1.00 0.00 C ATOM 706 C LEU A 48 4.239 0.483 2.435 1.00 0.00 C ATOM 707 O LEU A 48 3.456 0.647 3.371 1.00 0.00 O ATOM 708 CB LEU A 48 6.410 1.731 2.643 1.00 0.00 C ATOM 709 CG LEU A 48 5.948 2.654 1.512 1.00 0.00 C ATOM 710 CD1 LEU A 48 4.651 3.352 1.888 1.00 0.00 C ATOM 711 CD2 LEU A 48 7.029 3.671 1.180 1.00 0.00 C ATOM 0 H LEU A 48 7.013 -0.095 1.078 1.00 0.00 H new ATOM 0 HA LEU A 48 5.882 -0.078 3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.230 2.232 3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.487 1.589 2.556 1.00 0.00 H new ATOM 0 HG LEU A 48 5.764 2.047 0.625 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.339 4.004 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.877 2.607 2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.806 3.947 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.684 4.319 0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.245 4.273 2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.934 3.151 0.865 1.00 0.00 H new ATOM 723 N ILE A 49 3.844 0.422 1.166 1.00 0.00 N ATOM 724 CA ILE A 49 2.439 0.552 0.796 1.00 0.00 C ATOM 725 C ILE A 49 1.618 -0.650 1.266 1.00 0.00 C ATOM 726 O ILE A 49 0.706 -0.501 2.076 1.00 0.00 O ATOM 727 CB ILE A 49 2.271 0.742 -0.729 1.00 0.00 C ATOM 728 CG1 ILE A 49 2.891 2.073 -1.161 1.00 0.00 C ATOM 729 CG2 ILE A 49 0.802 0.695 -1.135 1.00 0.00 C ATOM 730 CD1 ILE A 49 3.225 2.137 -2.634 1.00 0.00 C ATOM 0 H ILE A 49 4.477 0.284 0.378 1.00 0.00 H new ATOM 0 HA ILE A 49 2.063 1.442 1.300 1.00 0.00 H new ATOM 0 HB ILE A 49 2.786 -0.078 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.201 2.881 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.799 2.245 -0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.718 0.832 -2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.379 -0.270 -0.858 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.258 1.490 -0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.660 3.109 -2.866 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.939 1.351 -2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.316 1.997 -3.220 1.00 0.00 H new ATOM 742 N TYR A 50 1.916 -1.840 0.745 1.00 0.00 N ATOM 743 CA TYR A 50 1.146 -3.027 1.112 1.00 0.00 C ATOM 744 C TYR A 50 1.058 -3.144 2.635 1.00 0.00 C ATOM 745 O TYR A 50 0.020 -3.512 3.184 1.00 0.00 O ATOM 746 CB TYR A 50 1.742 -4.301 0.479 1.00 0.00 C ATOM 747 CG TYR A 50 2.740 -5.056 1.338 1.00 0.00 C ATOM 748 CD1 TYR A 50 4.038 -4.599 1.512 1.00 0.00 C ATOM 749 CD2 TYR A 50 2.371 -6.237 1.967 1.00 0.00 C ATOM 750 CE1 TYR A 50 4.941 -5.295 2.294 1.00 0.00 C ATOM 751 CE2 TYR A 50 3.265 -6.940 2.750 1.00 0.00 C ATOM 752 CZ TYR A 50 4.551 -6.465 2.911 1.00 0.00 C ATOM 753 OH TYR A 50 5.450 -7.160 3.691 1.00 0.00 O ATOM 0 H TYR A 50 2.671 -2.006 0.080 1.00 0.00 H new ATOM 0 HA TYR A 50 0.135 -2.920 0.718 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.924 -4.976 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.230 -4.026 -0.456 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.348 -3.684 1.029 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.366 -6.613 1.842 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.947 -4.924 2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.960 -7.856 3.234 1.00 0.00 H new ATOM 0 HH TYR A 50 5.933 -7.807 3.136 1.00 0.00 H new ATOM 763 N ASP A 51 2.155 -2.803 3.305 1.00 0.00 N ATOM 764 CA ASP A 51 2.200 -2.823 4.760 1.00 0.00 C ATOM 765 C ASP A 51 1.118 -1.920 5.343 1.00 0.00 C ATOM 766 O ASP A 51 0.552 -2.213 6.397 1.00 0.00 O ATOM 767 CB ASP A 51 3.577 -2.374 5.256 1.00 0.00 C ATOM 768 CG ASP A 51 4.532 -3.537 5.444 1.00 0.00 C ATOM 769 OD1 ASP A 51 4.140 -4.529 6.094 1.00 0.00 O ATOM 770 OD2 ASP A 51 5.674 -3.454 4.944 1.00 0.00 O ATOM 0 H ASP A 51 3.025 -2.509 2.861 1.00 0.00 H new ATOM 0 HA ASP A 51 2.019 -3.845 5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.004 -1.668 4.544 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.464 -1.844 6.202 1.00 0.00 H new ATOM 775 N PHE A 52 0.832 -0.819 4.649 1.00 0.00 N ATOM 776 CA PHE A 52 -0.191 0.120 5.098 1.00 0.00 C ATOM 777 C PHE A 52 -1.558 -0.550 5.098 1.00 0.00 C ATOM 778 O PHE A 52 -2.432 -0.209 5.895 1.00 0.00 O ATOM 779 CB PHE A 52 -0.211 1.364 4.203 1.00 0.00 C ATOM 780 CG PHE A 52 -1.348 2.302 4.491 1.00 0.00 C ATOM 781 CD1 PHE A 52 -1.277 3.194 5.549 1.00 0.00 C ATOM 782 CD2 PHE A 52 -2.481 2.302 3.693 1.00 0.00 C ATOM 783 CE1 PHE A 52 -2.321 4.059 5.815 1.00 0.00 C ATOM 784 CE2 PHE A 52 -3.527 3.168 3.952 1.00 0.00 C ATOM 785 CZ PHE A 52 -3.447 4.047 5.015 1.00 0.00 C ATOM 0 H PHE A 52 1.293 -0.557 3.778 1.00 0.00 H new ATOM 0 HA PHE A 52 0.049 0.430 6.115 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.730 1.901 4.323 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.268 1.049 3.161 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.396 3.213 6.173 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.548 1.618 2.860 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.257 4.744 6.648 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.406 3.157 3.324 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.263 4.724 5.220 1.00 0.00 H new ATOM 795 N ILE A 53 -1.729 -1.522 4.210 1.00 0.00 N ATOM 796 CA ILE A 53 -2.973 -2.274 4.132 1.00 0.00 C ATOM 797 C ILE A 53 -3.138 -3.144 5.374 1.00 0.00 C ATOM 798 O ILE A 53 -4.254 -3.426 5.808 1.00 0.00 O ATOM 799 CB ILE A 53 -3.014 -3.154 2.866 1.00 0.00 C ATOM 800 CG1 ILE A 53 -2.915 -2.272 1.617 1.00 0.00 C ATOM 801 CG2 ILE A 53 -4.283 -3.995 2.830 1.00 0.00 C ATOM 802 CD1 ILE A 53 -3.164 -3.013 0.322 1.00 0.00 C ATOM 0 H ILE A 53 -1.021 -1.807 3.534 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.795 -1.561 4.078 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.163 -3.835 2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -3.634 -1.457 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.924 -1.820 1.581 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.289 -4.607 1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.316 -4.641 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.154 -3.340 2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -3.076 -2.321 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.429 -3.811 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -4.166 -3.442 0.335 1.00 0.00 H new ATOM 814 N GLU A 54 -2.011 -3.530 5.965 1.00 0.00 N ATOM 815 CA GLU A 54 -2.020 -4.337 7.177 1.00 0.00 C ATOM 816 C GLU A 54 -2.484 -3.508 8.370 1.00 0.00 C ATOM 817 O GLU A 54 -3.163 -4.014 9.264 1.00 0.00 O ATOM 818 CB GLU A 54 -0.625 -4.905 7.446 1.00 0.00 C ATOM 819 CG GLU A 54 -0.493 -6.383 7.116 1.00 0.00 C ATOM 820 CD GLU A 54 -1.147 -7.273 8.154 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.237 -6.911 8.644 1.00 0.00 O ATOM 822 OE2 GLU A 54 -0.569 -8.332 8.476 1.00 0.00 O ATOM 0 H GLU A 54 -1.079 -3.296 5.622 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.717 -5.163 7.034 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.105 -4.345 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.377 -4.753 8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.943 -6.576 6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.563 -6.641 7.035 1.00 0.00 H new ATOM 829 N ASP A 55 -2.119 -2.227 8.375 1.00 0.00 N ATOM 830 CA ASP A 55 -2.514 -1.329 9.454 1.00 0.00 C ATOM 831 C ASP A 55 -4.016 -1.059 9.405 1.00 0.00 C ATOM 832 O ASP A 55 -4.637 -0.754 10.423 1.00 0.00 O ATOM 833 CB ASP A 55 -1.720 -0.015 9.383 1.00 0.00 C ATOM 834 CG ASP A 55 -2.211 0.931 8.302 1.00 0.00 C ATOM 835 OD1 ASP A 55 -3.407 1.290 8.318 1.00 0.00 O ATOM 836 OD2 ASP A 55 -1.392 1.329 7.451 1.00 0.00 O ATOM 0 H ASP A 55 -1.553 -1.791 7.647 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.286 -1.812 10.404 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.778 0.488 10.348 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -0.669 -0.244 9.205 1.00 0.00 H new ATOM 841 N GLN A 56 -4.593 -1.190 8.214 1.00 0.00 N ATOM 842 CA GLN A 56 -6.025 -0.989 8.029 1.00 0.00 C ATOM 843 C GLN A 56 -6.806 -2.263 8.354 1.00 0.00 C ATOM 844 O GLN A 56 -8.035 -2.245 8.411 1.00 0.00 O ATOM 845 CB GLN A 56 -6.315 -0.562 6.590 1.00 0.00 C ATOM 846 CG GLN A 56 -6.025 0.905 6.320 1.00 0.00 C ATOM 847 CD GLN A 56 -5.731 1.179 4.859 1.00 0.00 C ATOM 848 OE1 GLN A 56 -6.502 1.851 4.173 1.00 0.00 O ATOM 849 NE2 GLN A 56 -4.614 0.651 4.374 1.00 0.00 N ATOM 0 H GLN A 56 -4.089 -1.435 7.362 1.00 0.00 H new ATOM 0 HA GLN A 56 -6.345 -0.203 8.713 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -5.719 -1.172 5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -7.362 -0.764 6.364 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -6.879 1.505 6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -5.174 1.221 6.924 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -4.005 0.101 4.980 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.365 0.795 3.396 1.00 0.00 H new ATOM 858 N GLY A 57 -6.090 -3.367 8.565 1.00 0.00 N ATOM 859 CA GLY A 57 -6.741 -4.628 8.861 1.00 0.00 C ATOM 860 C GLY A 57 -6.533 -5.649 7.759 1.00 0.00 C ATOM 861 O GLY A 57 -7.301 -6.603 7.632 1.00 0.00 O ATOM 0 H GLY A 57 -5.071 -3.408 8.536 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.354 -5.024 9.800 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.809 -4.460 9.002 1.00 0.00 H new ATOM 865 N GLY A 58 -5.491 -5.445 6.958 1.00 0.00 N ATOM 866 CA GLY A 58 -5.203 -6.357 5.869 1.00 0.00 C ATOM 867 C GLY A 58 -5.997 -6.033 4.619 1.00 0.00 C ATOM 868 O GLY A 58 -6.923 -5.223 4.655 1.00 0.00 O ATOM 0 H GLY A 58 -4.842 -4.663 7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.138 -6.320 5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.426 -7.376 6.184 1.00 0.00 H new ATOM 872 N LEU A 59 -5.632 -6.668 3.511 1.00 0.00 N ATOM 873 CA LEU A 59 -6.316 -6.453 2.241 1.00 0.00 C ATOM 874 C LEU A 59 -7.831 -6.546 2.415 1.00 0.00 C ATOM 875 O LEU A 59 -8.584 -5.782 1.813 1.00 0.00 O ATOM 876 CB LEU A 59 -5.827 -7.481 1.212 1.00 0.00 C ATOM 877 CG LEU A 59 -6.744 -7.710 0.006 1.00 0.00 C ATOM 878 CD1 LEU A 59 -6.968 -6.411 -0.754 1.00 0.00 C ATOM 879 CD2 LEU A 59 -6.154 -8.773 -0.907 1.00 0.00 C ATOM 0 H LEU A 59 -4.864 -7.338 3.467 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.083 -5.450 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.850 -7.164 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.683 -8.434 1.720 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.711 -8.060 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.622 -6.596 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.432 -5.678 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.011 -6.027 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.814 -8.927 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.175 -8.447 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.049 -9.708 -0.356 1.00 0.00 H new ATOM 891 N GLU A 60 -8.267 -7.482 3.251 1.00 0.00 N ATOM 892 CA GLU A 60 -9.689 -7.684 3.499 1.00 0.00 C ATOM 893 C GLU A 60 -10.310 -6.471 4.184 1.00 0.00 C ATOM 894 O GLU A 60 -11.469 -6.136 3.940 1.00 0.00 O ATOM 895 CB GLU A 60 -9.900 -8.931 4.359 1.00 0.00 C ATOM 896 CG GLU A 60 -9.318 -10.194 3.748 1.00 0.00 C ATOM 897 CD GLU A 60 -10.263 -10.856 2.765 1.00 0.00 C ATOM 898 OE1 GLU A 60 -10.675 -10.186 1.795 1.00 0.00 O ATOM 899 OE2 GLU A 60 -10.593 -12.044 2.966 1.00 0.00 O ATOM 0 H GLU A 60 -7.655 -8.113 3.769 1.00 0.00 H new ATOM 0 HA GLU A 60 -10.182 -7.820 2.536 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.448 -8.769 5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.968 -9.074 4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.384 -9.951 3.241 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.075 -10.899 4.543 1.00 0.00 H new ATOM 906 N ALA A 61 -9.536 -5.817 5.045 1.00 0.00 N ATOM 907 CA ALA A 61 -10.023 -4.649 5.770 1.00 0.00 C ATOM 908 C ALA A 61 -10.146 -3.433 4.858 1.00 0.00 C ATOM 909 O ALA A 61 -11.033 -2.599 5.040 1.00 0.00 O ATOM 910 CB ALA A 61 -9.108 -4.333 6.940 1.00 0.00 C ATOM 0 H ALA A 61 -8.572 -6.075 5.257 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.018 -4.887 6.147 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.485 -3.459 7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.078 -5.185 7.619 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -8.103 -4.128 6.571 1.00 0.00 H new ATOM 916 N VAL A 62 -9.246 -3.328 3.886 1.00 0.00 N ATOM 917 CA VAL A 62 -9.257 -2.200 2.962 1.00 0.00 C ATOM 918 C VAL A 62 -10.516 -2.215 2.105 1.00 0.00 C ATOM 919 O VAL A 62 -11.351 -1.317 2.197 1.00 0.00 O ATOM 920 CB VAL A 62 -8.016 -2.204 2.052 1.00 0.00 C ATOM 921 CG1 VAL A 62 -8.000 -0.970 1.163 1.00 0.00 C ATOM 922 CG2 VAL A 62 -6.749 -2.284 2.890 1.00 0.00 C ATOM 0 H VAL A 62 -8.503 -4.007 3.718 1.00 0.00 H new ATOM 0 HA VAL A 62 -9.242 -1.291 3.564 1.00 0.00 H new ATOM 0 HB VAL A 62 -8.059 -3.083 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.115 -0.991 0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.894 -0.959 0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.979 -0.074 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.878 -2.286 2.234 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -6.699 -1.423 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.761 -3.200 3.480 1.00 0.00 H new ATOM 932 N ARG A 63 -10.666 -3.251 1.289 1.00 0.00 N ATOM 933 CA ARG A 63 -11.854 -3.383 0.454 1.00 0.00 C ATOM 934 C ARG A 63 -13.115 -3.266 1.307 1.00 0.00 C ATOM 935 O ARG A 63 -14.090 -2.625 0.915 1.00 0.00 O ATOM 936 CB ARG A 63 -11.848 -4.717 -0.298 1.00 0.00 C ATOM 937 CG ARG A 63 -11.222 -5.858 0.483 1.00 0.00 C ATOM 938 CD ARG A 63 -11.791 -7.203 0.063 1.00 0.00 C ATOM 939 NE ARG A 63 -11.874 -7.335 -1.389 1.00 0.00 N ATOM 940 CZ ARG A 63 -12.497 -8.335 -2.003 1.00 0.00 C ATOM 941 NH1 ARG A 63 -13.089 -9.285 -1.292 1.00 0.00 N ATOM 942 NH2 ARG A 63 -12.529 -8.386 -3.327 1.00 0.00 N ATOM 0 H ARG A 63 -9.987 -4.006 1.188 1.00 0.00 H new ATOM 0 HA ARG A 63 -11.846 -2.577 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -12.873 -4.984 -0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.308 -4.592 -1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -10.143 -5.855 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.393 -5.707 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -11.167 -8.001 0.464 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.784 -7.327 0.495 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.429 -6.620 -1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.066 -9.248 -0.273 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -13.567 -10.052 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.075 -7.657 -3.877 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -13.008 -9.155 -3.796 1.00 0.00 H new ATOM 956 N GLN A 64 -13.078 -3.894 2.478 1.00 0.00 N ATOM 957 CA GLN A 64 -14.202 -3.867 3.407 1.00 0.00 C ATOM 958 C GLN A 64 -14.485 -2.452 3.908 1.00 0.00 C ATOM 959 O GLN A 64 -15.632 -2.005 3.910 1.00 0.00 O ATOM 960 CB GLN A 64 -13.922 -4.787 4.597 1.00 0.00 C ATOM 961 CG GLN A 64 -14.265 -6.244 4.333 1.00 0.00 C ATOM 962 CD GLN A 64 -14.171 -7.100 5.581 1.00 0.00 C ATOM 963 OE1 GLN A 64 -14.919 -6.904 6.539 1.00 0.00 O ATOM 964 NE2 GLN A 64 -13.248 -8.054 5.577 1.00 0.00 N ATOM 0 H GLN A 64 -12.276 -4.431 2.807 1.00 0.00 H new ATOM 0 HA GLN A 64 -15.083 -4.218 2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.867 -4.713 4.863 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.493 -4.438 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -15.275 -6.308 3.928 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.591 -6.640 3.573 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.649 -8.181 4.761 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -13.137 -8.660 6.390 1.00 0.00 H new ATOM 973 N GLU A 65 -13.439 -1.762 4.359 1.00 0.00 N ATOM 974 CA GLU A 65 -13.593 -0.414 4.901 1.00 0.00 C ATOM 975 C GLU A 65 -13.956 0.585 3.802 1.00 0.00 C ATOM 976 O GLU A 65 -14.691 1.544 4.042 1.00 0.00 O ATOM 977 CB GLU A 65 -12.314 0.019 5.639 1.00 0.00 C ATOM 978 CG GLU A 65 -11.249 0.637 4.754 1.00 0.00 C ATOM 979 CD GLU A 65 -11.498 2.112 4.516 1.00 0.00 C ATOM 980 OE1 GLU A 65 -11.115 2.924 5.383 1.00 0.00 O ATOM 981 OE2 GLU A 65 -12.072 2.455 3.462 1.00 0.00 O ATOM 0 H GLU A 65 -12.481 -2.112 4.360 1.00 0.00 H new ATOM 0 HA GLU A 65 -14.414 -0.428 5.618 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -12.584 0.736 6.414 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -11.890 -0.850 6.142 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.271 0.504 5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.223 0.114 3.798 1.00 0.00 H new ATOM 988 N MET A 66 -13.432 0.360 2.602 1.00 0.00 N ATOM 989 CA MET A 66 -13.715 1.239 1.474 1.00 0.00 C ATOM 990 C MET A 66 -15.209 1.257 1.178 1.00 0.00 C ATOM 991 O MET A 66 -15.755 2.266 0.732 1.00 0.00 O ATOM 992 CB MET A 66 -12.939 0.788 0.235 1.00 0.00 C ATOM 993 CG MET A 66 -11.623 1.524 0.039 1.00 0.00 C ATOM 994 SD MET A 66 -11.833 3.313 -0.046 1.00 0.00 S ATOM 995 CE MET A 66 -10.298 3.797 -0.833 1.00 0.00 C ATOM 0 H MET A 66 -12.812 -0.420 2.386 1.00 0.00 H new ATOM 0 HA MET A 66 -13.397 2.248 1.736 1.00 0.00 H new ATOM 0 HB2 MET A 66 -12.740 -0.281 0.311 1.00 0.00 H new ATOM 0 HB3 MET A 66 -13.562 0.935 -0.647 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.949 1.280 0.860 1.00 0.00 H new ATOM 0 HG3 MET A 66 -11.148 1.174 -0.878 1.00 0.00 H new ATOM 0 HE1 MET A 66 -10.475 4.658 -1.477 1.00 0.00 H new ATOM 0 HE2 MET A 66 -9.565 4.059 -0.070 1.00 0.00 H new ATOM 0 HE3 MET A 66 -9.919 2.968 -1.431 1.00 0.00 H new ATOM 1200 N VAL A 82 -7.383 7.099 3.383 1.00 0.00 N ATOM 1201 CA VAL A 82 -6.571 7.738 2.352 1.00 0.00 C ATOM 1202 C VAL A 82 -5.692 8.827 2.956 1.00 0.00 C ATOM 1203 O VAL A 82 -4.634 9.155 2.418 1.00 0.00 O ATOM 1204 CB VAL A 82 -7.438 8.361 1.241 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -6.567 8.828 0.085 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -8.490 7.373 0.760 1.00 0.00 C ATOM 0 HA VAL A 82 -5.949 6.957 1.914 1.00 0.00 H new ATOM 0 HB VAL A 82 -7.953 9.228 1.654 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -7.196 9.265 -0.691 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -5.858 9.575 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.022 7.978 -0.326 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -9.091 7.834 -0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -8.000 6.483 0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -9.134 7.093 1.593 1.00 0.00 H new ATOM 1216 N GLY A 83 -6.134 9.379 4.081 1.00 0.00 N ATOM 1217 CA GLY A 83 -5.374 10.423 4.740 1.00 0.00 C ATOM 1218 C GLY A 83 -4.080 9.903 5.329 1.00 0.00 C ATOM 1219 O GLY A 83 -3.039 10.552 5.229 1.00 0.00 O ATOM 0 H GLY A 83 -7.004 9.122 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -5.153 11.216 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.979 10.866 5.531 1.00 0.00 H new ATOM 1223 N ALA A 84 -4.142 8.723 5.936 1.00 0.00 N ATOM 1224 CA ALA A 84 -2.958 8.105 6.521 1.00 0.00 C ATOM 1225 C ALA A 84 -1.939 7.769 5.439 1.00 0.00 C ATOM 1226 O ALA A 84 -0.760 8.104 5.554 1.00 0.00 O ATOM 1227 CB ALA A 84 -3.341 6.856 7.299 1.00 0.00 C ATOM 0 H ALA A 84 -4.997 8.176 6.036 1.00 0.00 H new ATOM 0 HA ALA A 84 -2.503 8.816 7.211 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -2.446 6.407 7.729 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -4.033 7.123 8.098 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -3.819 6.142 6.628 1.00 0.00 H new ATOM 1233 N LEU A 85 -2.408 7.115 4.381 1.00 0.00 N ATOM 1234 CA LEU A 85 -1.549 6.747 3.262 1.00 0.00 C ATOM 1235 C LEU A 85 -0.760 7.951 2.769 1.00 0.00 C ATOM 1236 O LEU A 85 0.466 7.907 2.665 1.00 0.00 O ATOM 1237 CB LEU A 85 -2.393 6.185 2.117 1.00 0.00 C ATOM 1238 CG LEU A 85 -1.609 5.452 1.026 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.570 4.525 1.640 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -2.556 4.673 0.126 1.00 0.00 C ATOM 0 H LEU A 85 -3.381 6.828 4.276 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.848 5.986 3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -3.131 5.500 2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -2.944 7.005 1.657 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.087 6.193 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.024 4.014 0.847 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.127 5.108 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.067 3.788 2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.983 4.157 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.105 3.942 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.260 5.360 -0.344 1.00 0.00 H new ATOM 1252 N MET A 86 -1.475 9.031 2.476 1.00 0.00 N ATOM 1253 CA MET A 86 -0.847 10.256 1.994 1.00 0.00 C ATOM 1254 C MET A 86 0.298 10.669 2.911 1.00 0.00 C ATOM 1255 O MET A 86 1.287 11.251 2.463 1.00 0.00 O ATOM 1256 CB MET A 86 -1.877 11.384 1.906 1.00 0.00 C ATOM 1257 CG MET A 86 -2.655 11.396 0.601 1.00 0.00 C ATOM 1258 SD MET A 86 -3.695 12.859 0.425 1.00 0.00 S ATOM 1259 CE MET A 86 -5.326 12.119 0.455 1.00 0.00 C ATOM 0 H MET A 86 -2.490 9.084 2.564 1.00 0.00 H new ATOM 0 HA MET A 86 -0.446 10.064 0.999 1.00 0.00 H new ATOM 0 HB2 MET A 86 -2.577 11.291 2.736 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.367 12.340 2.024 1.00 0.00 H new ATOM 0 HG2 MET A 86 -1.956 11.349 -0.234 1.00 0.00 H new ATOM 0 HG3 MET A 86 -3.278 10.503 0.546 1.00 0.00 H new ATOM 0 HE1 MET A 86 -6.080 12.903 0.517 1.00 0.00 H new ATOM 0 HE2 MET A 86 -5.479 11.539 -0.455 1.00 0.00 H new ATOM 0 HE3 MET A 86 -5.412 11.464 1.322 1.00 0.00 H new ATOM 1269 N HIS A 87 0.162 10.354 4.194 1.00 0.00 N ATOM 1270 CA HIS A 87 1.196 10.670 5.171 1.00 0.00 C ATOM 1271 C HIS A 87 2.329 9.654 5.096 1.00 0.00 C ATOM 1272 O HIS A 87 3.483 9.970 5.385 1.00 0.00 O ATOM 1273 CB HIS A 87 0.606 10.693 6.583 1.00 0.00 C ATOM 1274 CG HIS A 87 1.628 10.912 7.655 1.00 0.00 C ATOM 1275 ND1 HIS A 87 1.654 12.038 8.451 1.00 0.00 N ATOM 1276 CD2 HIS A 87 2.666 10.143 8.060 1.00 0.00 C ATOM 1277 CE1 HIS A 87 2.663 11.951 9.300 1.00 0.00 C ATOM 1278 NE2 HIS A 87 3.292 10.811 9.082 1.00 0.00 N ATOM 0 H HIS A 87 -0.654 9.880 4.581 1.00 0.00 H new ATOM 0 HA HIS A 87 1.596 11.658 4.940 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -0.145 11.481 6.642 1.00 0.00 H new ATOM 0 HB3 HIS A 87 0.093 9.750 6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 87 2.949 9.183 7.654 1.00 0.00 H new ATOM 0 HE1 HIS A 87 2.928 12.687 10.045 1.00 0.00 H new ATOM 0 HE2 HIS A 87 4.111 10.480 9.591 1.00 0.00 H new ATOM 1287 N VAL A 88 1.988 8.432 4.699 1.00 0.00 N ATOM 1288 CA VAL A 88 2.974 7.366 4.563 1.00 0.00 C ATOM 1289 C VAL A 88 3.860 7.606 3.346 1.00 0.00 C ATOM 1290 O VAL A 88 5.078 7.437 3.409 1.00 0.00 O ATOM 1291 CB VAL A 88 2.294 5.990 4.433 1.00 0.00 C ATOM 1292 CG1 VAL A 88 3.333 4.889 4.287 1.00 0.00 C ATOM 1293 CG2 VAL A 88 1.391 5.725 5.628 1.00 0.00 C ATOM 0 H VAL A 88 1.034 8.155 4.465 1.00 0.00 H new ATOM 0 HA VAL A 88 3.586 7.372 5.465 1.00 0.00 H new ATOM 0 HB VAL A 88 1.677 5.996 3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 88 2.832 3.925 4.197 1.00 0.00 H new ATOM 0 HG12 VAL A 88 3.933 5.071 3.395 1.00 0.00 H new ATOM 0 HG13 VAL A 88 3.980 4.881 5.164 1.00 0.00 H new ATOM 0 HG21 VAL A 88 0.919 4.748 5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 88 1.984 5.741 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 88 0.622 6.495 5.681 1.00 0.00 H new ATOM 1303 N MET A 89 3.240 8.010 2.241 1.00 0.00 N ATOM 1304 CA MET A 89 3.975 8.297 1.014 1.00 0.00 C ATOM 1305 C MET A 89 4.940 9.454 1.232 1.00 0.00 C ATOM 1306 O MET A 89 6.042 9.473 0.683 1.00 0.00 O ATOM 1307 CB MET A 89 3.006 8.634 -0.121 1.00 0.00 C ATOM 1308 CG MET A 89 1.969 7.553 -0.377 1.00 0.00 C ATOM 1309 SD MET A 89 2.698 5.909 -0.499 1.00 0.00 S ATOM 1310 CE MET A 89 3.637 6.065 -2.016 1.00 0.00 C ATOM 0 H MET A 89 2.232 8.146 2.170 1.00 0.00 H new ATOM 0 HA MET A 89 4.545 7.409 0.739 1.00 0.00 H new ATOM 0 HB2 MET A 89 2.495 9.568 0.114 1.00 0.00 H new ATOM 0 HB3 MET A 89 3.575 8.804 -1.035 1.00 0.00 H new ATOM 0 HG2 MET A 89 1.234 7.562 0.428 1.00 0.00 H new ATOM 0 HG3 MET A 89 1.434 7.779 -1.300 1.00 0.00 H new ATOM 0 HE1 MET A 89 3.463 5.190 -2.643 1.00 0.00 H new ATOM 0 HE2 MET A 89 3.321 6.962 -2.549 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.699 6.138 -1.781 1.00 0.00 H new