USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 57 ASN : amide:sc= -0.552 K(o=-0.96,f=0.39) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -157:sc= -0.404 (180deg=0) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -45.3! C(o=-54!,f=-45!) USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= -8.42! USER MOD Single : A 14 THR OG1 : rot 170:sc= -1.15 USER MOD Single : A 17 ASN : amide:sc= -0.026 X(o=-0.026,f=-0.14) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 147:sc= -1.57 (180deg=-4.33!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.693 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -6.931 -1.201 2.327 1.00 0.00 N ATOM 145 CA ARG A 12 -6.802 -2.319 1.402 1.00 0.00 C ATOM 146 C ARG A 12 -7.581 -3.527 1.932 1.00 0.00 C ATOM 147 O ARG A 12 -8.574 -3.362 2.639 1.00 0.00 O ATOM 148 CB ARG A 12 -5.323 -2.665 1.195 1.00 0.00 C ATOM 149 CG ARG A 12 -4.499 -1.506 0.656 1.00 0.00 C ATOM 150 CD ARG A 12 -4.239 -1.650 -0.835 1.00 0.00 C ATOM 151 NE ARG A 12 -3.506 -2.877 -1.147 1.00 0.00 N ATOM 152 CZ ARG A 12 -3.963 -3.846 -1.940 1.00 0.00 C ATOM 153 NH1 ARG A 12 -5.157 -3.747 -2.514 1.00 0.00 N ATOM 154 NH2 ARG A 12 -3.220 -4.922 -2.159 1.00 0.00 N ATOM 0 HA ARG A 12 -7.222 -2.037 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.898 -2.992 2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.248 -3.506 0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.021 -0.568 0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.549 -1.455 1.188 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.188 -1.649 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.672 -0.789 -1.189 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.583 -2.999 -0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.735 -2.923 -2.350 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.496 -4.495 -3.119 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.303 -5.006 -1.721 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.566 -5.666 -2.765 1.00 0.00 H new ATOM 168 N VAL A 13 -7.141 -4.737 1.592 1.00 0.00 N ATOM 169 CA VAL A 13 -7.822 -5.943 2.047 1.00 0.00 C ATOM 170 C VAL A 13 -6.837 -6.975 2.589 1.00 0.00 C ATOM 171 O VAL A 13 -6.857 -7.302 3.774 1.00 0.00 O ATOM 172 CB VAL A 13 -8.642 -6.584 0.911 1.00 0.00 C ATOM 173 CG1 VAL A 13 -9.522 -7.700 1.451 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.478 -5.533 0.197 1.00 0.00 C ATOM 0 H VAL A 13 -6.322 -4.906 1.008 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.493 -5.637 2.850 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.950 -7.017 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.093 -8.140 0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.897 -8.466 1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.207 -7.295 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.050 -6.004 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.162 -5.068 0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.822 -4.772 -0.227 1.00 0.00 H new ATOM 184 N THR A 14 -5.982 -7.487 1.708 1.00 0.00 N ATOM 185 CA THR A 14 -4.986 -8.492 2.083 1.00 0.00 C ATOM 186 C THR A 14 -4.332 -9.083 0.840 1.00 0.00 C ATOM 187 O THR A 14 -4.442 -8.525 -0.252 1.00 0.00 O ATOM 188 CB THR A 14 -5.630 -9.606 2.921 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.036 -9.625 2.743 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.358 -9.472 4.403 1.00 0.00 C ATOM 0 H THR A 14 -5.958 -7.222 0.723 1.00 0.00 H new ATOM 0 HA THR A 14 -4.219 -8.004 2.685 1.00 0.00 H new ATOM 0 HB THR A 14 -5.176 -10.531 2.565 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.406 -10.437 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.841 -10.290 4.937 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.283 -9.507 4.580 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.754 -8.522 4.761 1.00 0.00 H new ATOM 198 N CYS A 15 -3.627 -10.193 1.015 1.00 0.00 N ATOM 199 CA CYS A 15 -2.935 -10.824 -0.094 1.00 0.00 C ATOM 200 C CYS A 15 -3.871 -11.584 -1.025 1.00 0.00 C ATOM 201 O CYS A 15 -4.691 -12.388 -0.583 1.00 0.00 O ATOM 202 CB CYS A 15 -1.837 -11.740 0.405 1.00 0.00 C ATOM 203 SG CYS A 15 -0.289 -11.540 -0.524 1.00 0.00 S ATOM 0 H CYS A 15 -3.521 -10.671 1.910 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.493 -10.016 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.652 -11.539 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.170 -12.775 0.331 1.00 0.00 H new ATOM 208 N PRO A 16 -3.732 -11.353 -2.348 1.00 0.00 N ATOM 209 CA PRO A 16 -4.541 -12.036 -3.354 1.00 0.00 C ATOM 210 C PRO A 16 -4.315 -13.534 -3.284 1.00 0.00 C ATOM 211 O PRO A 16 -5.235 -14.325 -3.492 1.00 0.00 O ATOM 212 CB PRO A 16 -4.039 -11.471 -4.688 1.00 0.00 C ATOM 213 CG PRO A 16 -2.693 -10.907 -4.385 1.00 0.00 C ATOM 214 CD PRO A 16 -2.757 -10.436 -2.961 1.00 0.00 C ATOM 0 HA PRO A 16 -5.610 -11.879 -3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.979 -12.249 -5.449 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.712 -10.703 -5.070 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.916 -11.660 -4.513 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.453 -10.084 -5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.784 -10.497 -2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.083 -9.398 -2.894 1.00 0.00 H new ATOM 222 N ASN A 17 -3.084 -13.920 -2.948 1.00 0.00 N ATOM 223 CA ASN A 17 -2.738 -15.322 -2.803 1.00 0.00 C ATOM 224 C ASN A 17 -3.092 -15.776 -1.397 1.00 0.00 C ATOM 225 O ASN A 17 -3.514 -16.912 -1.177 1.00 0.00 O ATOM 226 CB ASN A 17 -1.248 -15.545 -3.078 1.00 0.00 C ATOM 227 CG ASN A 17 -1.004 -16.672 -4.061 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.663 -17.712 -4.008 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.054 -16.474 -4.967 1.00 0.00 N ATOM 0 H ASN A 17 -2.313 -13.275 -2.772 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.302 -15.908 -3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.812 -14.625 -3.468 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.738 -15.767 -2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.154 -17.198 -5.655 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.468 -15.598 -4.976 1.00 0.00 H new ATOM 236 N HIS A 18 -2.985 -14.862 -0.454 1.00 0.00 N ATOM 237 CA HIS A 18 -3.347 -15.163 0.911 1.00 0.00 C ATOM 238 C HIS A 18 -4.109 -14.012 1.546 1.00 0.00 C ATOM 239 O HIS A 18 -3.526 -13.137 2.205 1.00 0.00 O ATOM 240 CB HIS A 18 -2.151 -15.524 1.776 1.00 0.00 C ATOM 241 CG HIS A 18 -0.836 -15.072 1.302 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.589 -14.730 0.009 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.199 -14.723 2.055 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.595 -14.143 0.027 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.092 -14.122 1.242 1.00 0.00 N ATOM 0 H HIS A 18 -2.652 -13.910 -0.609 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.993 -16.040 0.861 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.314 -15.112 2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.121 -16.609 1.881 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.306 -14.889 3.117 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.088 -13.735 -0.843 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.989 -13.724 1.520 1.00 0.00 H new ATOM 253 N PRO A 19 -5.438 -14.017 1.384 1.00 0.00 N ATOM 254 CA PRO A 19 -6.301 -12.997 1.969 1.00 0.00 C ATOM 255 C PRO A 19 -6.107 -12.924 3.477 1.00 0.00 C ATOM 256 O PRO A 19 -6.496 -11.950 4.121 1.00 0.00 O ATOM 257 CB PRO A 19 -7.720 -13.461 1.616 1.00 0.00 C ATOM 258 CG PRO A 19 -7.581 -14.891 1.200 1.00 0.00 C ATOM 259 CD PRO A 19 -6.199 -15.034 0.649 1.00 0.00 C ATOM 0 HA PRO A 19 -6.085 -11.997 1.592 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.389 -13.364 2.471 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.142 -12.858 0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.733 -15.559 2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.328 -15.152 0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.800 -16.035 0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.174 -14.857 -0.426 1.00 0.00 H new ATOM 267 N ASP A 20 -5.472 -13.957 4.030 1.00 0.00 N ATOM 268 CA ASP A 20 -5.187 -14.008 5.448 1.00 0.00 C ATOM 269 C ASP A 20 -3.927 -13.202 5.746 1.00 0.00 C ATOM 270 O ASP A 20 -3.948 -12.277 6.557 1.00 0.00 O ATOM 271 CB ASP A 20 -5.010 -15.455 5.908 1.00 0.00 C ATOM 272 CG ASP A 20 -6.325 -16.109 6.286 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.849 -15.804 7.378 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.833 -16.926 5.488 1.00 0.00 O ATOM 0 H ASP A 20 -5.147 -14.770 3.507 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.027 -13.576 5.993 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.537 -16.031 5.112 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.336 -15.481 6.764 1.00 0.00 H new ATOM 279 N ALA A 21 -2.824 -13.561 5.083 1.00 0.00 N ATOM 280 CA ALA A 21 -1.559 -12.859 5.289 1.00 0.00 C ATOM 281 C ALA A 21 -1.667 -11.415 4.836 1.00 0.00 C ATOM 282 O ALA A 21 -2.035 -11.121 3.696 1.00 0.00 O ATOM 283 CB ALA A 21 -0.410 -13.568 4.600 1.00 0.00 C ATOM 0 H ALA A 21 -2.783 -14.324 4.408 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.345 -12.863 6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.514 -13.018 4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.313 -14.577 5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.604 -13.620 3.529 1.00 0.00 H new ATOM 289 N ILE A 22 -1.367 -10.536 5.776 1.00 0.00 N ATOM 290 CA ILE A 22 -1.446 -9.103 5.546 1.00 0.00 C ATOM 291 C ILE A 22 -0.168 -8.538 4.929 1.00 0.00 C ATOM 292 O ILE A 22 0.900 -8.575 5.542 1.00 0.00 O ATOM 293 CB ILE A 22 -1.751 -8.330 6.848 1.00 0.00 C ATOM 294 CG1 ILE A 22 -2.696 -9.130 7.749 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.347 -6.968 6.526 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.966 -9.565 7.056 1.00 0.00 C ATOM 0 H ILE A 22 -1.063 -10.793 6.715 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.265 -8.966 4.840 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.815 -8.183 7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.173 -10.012 8.118 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.955 -8.525 8.618 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.557 -6.434 7.453 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.639 -6.393 5.929 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.272 -7.099 5.965 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.587 -10.126 7.754 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.511 -8.687 6.711 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.717 -10.196 6.203 1.00 0.00 H new ATOM 308 N LEU A 23 -0.297 -7.982 3.722 1.00 0.00 N ATOM 309 CA LEU A 23 0.845 -7.376 3.049 1.00 0.00 C ATOM 310 C LEU A 23 1.450 -6.313 3.963 1.00 0.00 C ATOM 311 O LEU A 23 0.738 -5.556 4.610 1.00 0.00 O ATOM 312 CB LEU A 23 0.446 -6.745 1.709 1.00 0.00 C ATOM 313 CG LEU A 23 0.620 -7.636 0.476 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.606 -8.515 0.287 1.00 0.00 C ATOM 315 CD2 LEU A 23 0.874 -6.789 -0.767 1.00 0.00 C ATOM 0 H LEU A 23 -1.172 -7.941 3.199 1.00 0.00 H new ATOM 0 HA LEU A 23 1.576 -8.157 2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.599 -6.440 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.035 -5.839 1.566 1.00 0.00 H new ATOM 0 HG LEU A 23 1.487 -8.279 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.471 -9.144 -0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.741 -9.145 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.487 -7.887 0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.995 -7.440 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.029 -6.121 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.780 -6.200 -0.627 1.00 0.00 H new ATOM 327 N VAL A 24 2.756 -6.255 4.038 1.00 0.00 N ATOM 328 CA VAL A 24 3.387 -5.283 4.899 1.00 0.00 C ATOM 329 C VAL A 24 3.728 -4.017 4.144 1.00 0.00 C ATOM 330 O VAL A 24 3.944 -4.032 2.936 1.00 0.00 O ATOM 331 CB VAL A 24 4.621 -5.867 5.585 1.00 0.00 C ATOM 332 CG1 VAL A 24 5.233 -4.866 6.555 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.224 -7.146 6.299 1.00 0.00 C ATOM 0 H VAL A 24 3.396 -6.859 3.522 1.00 0.00 H new ATOM 0 HA VAL A 24 2.670 -5.020 5.677 1.00 0.00 H new ATOM 0 HB VAL A 24 5.380 -6.091 4.836 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.109 -5.308 7.029 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.528 -3.968 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.500 -4.605 7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.097 -7.573 6.793 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.458 -6.925 7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.831 -7.860 5.575 1.00 0.00 H new ATOM 343 N GLU A 25 3.746 -2.926 4.877 1.00 0.00 N ATOM 344 CA GLU A 25 4.020 -1.639 4.323 1.00 0.00 C ATOM 345 C GLU A 25 5.468 -1.543 3.924 1.00 0.00 C ATOM 346 O GLU A 25 6.370 -1.945 4.661 1.00 0.00 O ATOM 347 CB GLU A 25 3.671 -0.537 5.324 1.00 0.00 C ATOM 348 CG GLU A 25 2.221 -0.087 5.244 1.00 0.00 C ATOM 349 CD GLU A 25 2.069 1.416 5.365 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.792 2.021 6.184 1.00 0.00 O ATOM 351 OE2 GLU A 25 1.227 1.988 4.641 1.00 0.00 O ATOM 0 H GLU A 25 3.568 -2.918 5.881 1.00 0.00 H new ATOM 0 HA GLU A 25 3.401 -1.505 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.878 -0.894 6.333 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.320 0.321 5.150 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.794 -0.416 4.297 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.650 -0.571 6.036 1.00 0.00 H new ATOM 358 N ASP A 26 5.677 -0.981 2.764 1.00 0.00 N ATOM 359 CA ASP A 26 6.994 -0.773 2.226 1.00 0.00 C ATOM 360 C ASP A 26 7.845 -2.041 2.134 1.00 0.00 C ATOM 361 O ASP A 26 8.490 -2.444 3.102 1.00 0.00 O ATOM 362 CB ASP A 26 7.713 0.306 3.031 1.00 0.00 C ATOM 363 CG ASP A 26 9.114 0.585 2.529 1.00 0.00 C ATOM 364 OD1 ASP A 26 9.253 1.321 1.530 1.00 0.00 O ATOM 365 OD2 ASP A 26 10.074 0.072 3.141 1.00 0.00 O ATOM 0 H ASP A 26 4.926 -0.650 2.158 1.00 0.00 H new ATOM 0 HA ASP A 26 6.858 -0.446 1.195 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.130 1.227 2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.762 -0.000 4.076 1.00 0.00 H new ATOM 370 N TYR A 27 7.861 -2.647 0.942 1.00 0.00 N ATOM 371 CA TYR A 27 8.652 -3.851 0.691 1.00 0.00 C ATOM 372 C TYR A 27 10.135 -3.526 0.735 1.00 0.00 C ATOM 373 O TYR A 27 10.714 -3.132 -0.277 1.00 0.00 O ATOM 374 CB TYR A 27 8.319 -4.437 -0.688 1.00 0.00 C ATOM 375 CG TYR A 27 9.414 -5.307 -1.280 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.129 -6.198 -0.488 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.730 -5.234 -2.630 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.126 -6.989 -1.026 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.725 -6.023 -3.176 1.00 0.00 C ATOM 380 CZ TYR A 27 11.420 -6.898 -2.369 1.00 0.00 C ATOM 381 OH TYR A 27 12.412 -7.686 -2.908 1.00 0.00 O ATOM 0 H TYR A 27 7.332 -2.319 0.134 1.00 0.00 H new ATOM 0 HA TYR A 27 8.409 -4.579 1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.406 -5.027 -0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.110 -3.618 -1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.901 -6.273 0.565 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.189 -4.548 -3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.672 -7.676 -0.397 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.956 -5.954 -4.229 1.00 0.00 H new ATOM 0 HH TYR A 27 12.492 -7.500 -3.867 1.00 0.00 H new ATOM 391 N ARG A 28 10.755 -3.699 1.895 1.00 0.00 N ATOM 392 CA ARG A 28 12.181 -3.428 2.026 1.00 0.00 C ATOM 393 C ARG A 28 12.534 -2.101 1.359 1.00 0.00 C ATOM 394 O ARG A 28 13.557 -1.986 0.685 1.00 0.00 O ATOM 395 CB ARG A 28 12.974 -4.562 1.380 1.00 0.00 C ATOM 396 CG ARG A 28 13.297 -5.703 2.333 1.00 0.00 C ATOM 397 CD ARG A 28 14.243 -5.260 3.439 1.00 0.00 C ATOM 398 NE ARG A 28 15.316 -4.405 2.935 1.00 0.00 N ATOM 399 CZ ARG A 28 16.325 -4.844 2.186 1.00 0.00 C ATOM 400 NH1 ARG A 28 16.402 -6.127 1.849 1.00 0.00 N ATOM 401 NH2 ARG A 28 17.258 -3.999 1.771 1.00 0.00 N ATOM 0 H ARG A 28 10.300 -4.022 2.749 1.00 0.00 H new ATOM 0 HA ARG A 28 12.435 -3.362 3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.407 -4.955 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.905 -4.160 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.375 -6.082 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.747 -6.526 1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.681 -4.723 4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.675 -6.138 3.919 1.00 0.00 H new ATOM 0 HE ARG A 28 15.290 -3.413 3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.686 -6.781 2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.177 -6.458 1.275 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.203 -3.013 2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.031 -4.335 1.197 1.00 0.00 H new ATOM 415 N ALA A 29 11.652 -1.114 1.538 1.00 0.00 N ATOM 416 CA ALA A 29 11.813 0.218 0.951 1.00 0.00 C ATOM 417 C ALA A 29 10.998 0.330 -0.334 1.00 0.00 C ATOM 418 O ALA A 29 11.410 0.988 -1.289 1.00 0.00 O ATOM 419 CB ALA A 29 13.278 0.544 0.681 1.00 0.00 C ATOM 0 H ALA A 29 10.804 -1.217 2.096 1.00 0.00 H new ATOM 0 HA ALA A 29 11.443 0.945 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.355 1.540 0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.836 0.513 1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.692 -0.188 -0.013 1.00 0.00 H new ATOM 425 N GLY A 30 9.837 -0.324 -0.347 1.00 0.00 N ATOM 426 CA GLY A 30 8.979 -0.292 -1.518 1.00 0.00 C ATOM 427 C GLY A 30 7.511 -0.107 -1.172 1.00 0.00 C ATOM 428 O GLY A 30 7.153 0.785 -0.404 1.00 0.00 O ATOM 0 H GLY A 30 9.477 -0.874 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.297 0.519 -2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.101 -1.220 -2.077 1.00 0.00 H new ATOM 432 N ASP A 31 6.662 -0.947 -1.760 1.00 0.00 N ATOM 433 CA ASP A 31 5.218 -0.878 -1.534 1.00 0.00 C ATOM 434 C ASP A 31 4.771 -1.900 -0.481 1.00 0.00 C ATOM 435 O ASP A 31 5.450 -2.096 0.521 1.00 0.00 O ATOM 436 CB ASP A 31 4.465 -1.062 -2.859 1.00 0.00 C ATOM 437 CG ASP A 31 5.230 -0.513 -4.050 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.024 0.432 -3.862 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.032 -1.029 -5.171 1.00 0.00 O ATOM 0 H ASP A 31 6.950 -1.687 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 31 4.975 0.109 -1.142 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.269 -2.123 -3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.497 -0.565 -2.794 1.00 0.00 H new ATOM 444 N MET A 32 3.620 -2.534 -0.695 1.00 0.00 N ATOM 445 CA MET A 32 3.089 -3.507 0.255 1.00 0.00 C ATOM 446 C MET A 32 3.576 -4.923 -0.055 1.00 0.00 C ATOM 447 O MET A 32 3.242 -5.501 -1.076 1.00 0.00 O ATOM 448 CB MET A 32 1.579 -3.444 0.207 1.00 0.00 C ATOM 449 CG MET A 32 1.007 -2.190 0.853 1.00 0.00 C ATOM 450 SD MET A 32 -0.787 -2.243 1.014 1.00 0.00 S ATOM 451 CE MET A 32 -1.013 -3.835 1.803 1.00 0.00 C ATOM 0 H MET A 32 3.037 -2.390 -1.520 1.00 0.00 H new ATOM 0 HA MET A 32 3.446 -3.261 1.255 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.253 -3.490 -0.832 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.170 -4.321 0.708 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.452 -2.060 1.839 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.288 -1.320 0.259 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.874 -3.791 2.470 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.182 -4.597 1.042 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.121 -4.086 2.377 1.00 0.00 H new ATOM 461 N ILE A 33 4.424 -5.437 0.809 1.00 0.00 N ATOM 462 CA ILE A 33 5.038 -6.741 0.614 1.00 0.00 C ATOM 463 C ILE A 33 4.315 -7.857 1.358 1.00 0.00 C ATOM 464 O ILE A 33 4.222 -7.857 2.579 1.00 0.00 O ATOM 465 CB ILE A 33 6.511 -6.641 1.076 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.406 -7.637 0.352 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.612 -6.818 2.575 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.052 -9.068 0.638 1.00 0.00 C ATOM 0 H ILE A 33 4.710 -4.966 1.668 1.00 0.00 H new ATOM 0 HA ILE A 33 4.974 -7.003 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 33 6.866 -5.643 0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.340 -7.461 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.442 -7.461 0.641 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.656 -6.744 2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.032 -6.041 3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.221 -7.797 2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.728 -9.726 0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.145 -9.259 1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.026 -9.259 0.323 1.00 0.00 H new ATOM 480 N CYS A 34 3.809 -8.818 0.606 1.00 0.00 N ATOM 481 CA CYS A 34 3.111 -9.939 1.196 1.00 0.00 C ATOM 482 C CYS A 34 4.112 -10.967 1.717 1.00 0.00 C ATOM 483 O CYS A 34 4.717 -11.688 0.942 1.00 0.00 O ATOM 484 CB CYS A 34 2.218 -10.557 0.160 1.00 0.00 C ATOM 485 SG CYS A 34 0.939 -11.634 0.843 1.00 0.00 S ATOM 0 H CYS A 34 3.870 -8.842 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 34 2.508 -9.595 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.741 -9.763 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.829 -11.132 -0.536 1.00 0.00 H new ATOM 490 N PRO A 35 4.284 -11.072 3.038 1.00 0.00 N ATOM 491 CA PRO A 35 5.247 -11.997 3.637 1.00 0.00 C ATOM 492 C PRO A 35 5.217 -13.410 3.075 1.00 0.00 C ATOM 493 O PRO A 35 6.164 -14.169 3.277 1.00 0.00 O ATOM 494 CB PRO A 35 4.890 -12.008 5.130 1.00 0.00 C ATOM 495 CG PRO A 35 3.641 -11.202 5.269 1.00 0.00 C ATOM 496 CD PRO A 35 3.545 -10.321 4.056 1.00 0.00 C ATOM 0 HA PRO A 35 6.260 -11.658 3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.737 -13.027 5.485 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.697 -11.581 5.726 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.769 -11.852 5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.669 -10.603 6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.509 -10.154 3.760 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.988 -9.341 4.234 1.00 0.00 H new ATOM 504 N GLU A 36 4.153 -13.786 2.386 1.00 0.00 N ATOM 505 CA GLU A 36 4.071 -15.140 1.853 1.00 0.00 C ATOM 506 C GLU A 36 4.390 -15.208 0.374 1.00 0.00 C ATOM 507 O GLU A 36 5.281 -15.952 -0.012 1.00 0.00 O ATOM 508 CB GLU A 36 2.720 -15.752 2.142 1.00 0.00 C ATOM 509 CG GLU A 36 2.531 -16.306 3.554 1.00 0.00 C ATOM 510 CD GLU A 36 3.796 -16.299 4.393 1.00 0.00 C ATOM 511 OE1 GLU A 36 4.658 -17.175 4.174 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.923 -15.415 5.267 1.00 0.00 O ATOM 0 H GLU A 36 3.350 -13.191 2.184 1.00 0.00 H new ATOM 0 HA GLU A 36 4.836 -15.724 2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.954 -14.998 1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.547 -16.558 1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.766 -15.721 4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.158 -17.328 3.486 1.00 0.00 H new ATOM 519 N CYS A 37 3.774 -14.380 -0.460 1.00 0.00 N ATOM 520 CA CYS A 37 4.169 -14.392 -1.861 1.00 0.00 C ATOM 521 C CYS A 37 5.167 -13.278 -2.034 1.00 0.00 C ATOM 522 O CYS A 37 5.857 -13.198 -3.033 1.00 0.00 O ATOM 523 CB CYS A 37 3.019 -14.291 -2.877 1.00 0.00 C ATOM 524 SG CYS A 37 1.782 -13.019 -2.552 1.00 0.00 S ATOM 0 H CYS A 37 3.036 -13.723 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 37 4.597 -15.369 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.447 -14.109 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.515 -15.256 -2.922 1.00 0.00 H new ATOM 0 HG CYS A 37 0.876 -13.046 -3.484 1.00 0.00 H new ATOM 529 N GLY A 38 5.221 -12.426 -1.014 1.00 0.00 N ATOM 530 CA GLY A 38 6.127 -11.303 -0.975 1.00 0.00 C ATOM 531 C GLY A 38 5.863 -10.272 -2.052 1.00 0.00 C ATOM 532 O GLY A 38 6.745 -9.503 -2.437 1.00 0.00 O ATOM 0 H GLY A 38 4.628 -12.504 -0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.055 -10.823 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.149 -11.668 -1.076 1.00 0.00 H new ATOM 536 N LEU A 39 4.641 -10.289 -2.540 1.00 0.00 N ATOM 537 CA LEU A 39 4.197 -9.395 -3.597 1.00 0.00 C ATOM 538 C LEU A 39 4.192 -7.942 -3.136 1.00 0.00 C ATOM 539 O LEU A 39 3.901 -7.657 -1.977 1.00 0.00 O ATOM 540 CB LEU A 39 2.794 -9.791 -4.036 1.00 0.00 C ATOM 541 CG LEU A 39 1.684 -9.004 -3.347 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.177 -7.913 -4.256 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.565 -9.912 -2.903 1.00 0.00 C ATOM 0 H LEU A 39 3.918 -10.929 -2.213 1.00 0.00 H new ATOM 0 HA LEU A 39 4.894 -9.483 -4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.709 -9.652 -5.114 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.649 -10.853 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 39 2.097 -8.539 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.385 -7.359 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.994 -7.235 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.785 -8.355 -5.172 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.211 -9.322 -2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.143 -10.420 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.953 -10.651 -2.202 1.00 0.00 H new ATOM 555 N VAL A 40 4.530 -7.033 -4.043 1.00 0.00 N ATOM 556 CA VAL A 40 4.577 -5.623 -3.724 1.00 0.00 C ATOM 557 C VAL A 40 3.482 -4.857 -4.453 1.00 0.00 C ATOM 558 O VAL A 40 3.390 -4.903 -5.679 1.00 0.00 O ATOM 559 CB VAL A 40 5.945 -5.014 -4.088 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.135 -3.670 -3.409 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.075 -5.966 -3.719 1.00 0.00 C ATOM 0 H VAL A 40 4.776 -7.255 -5.008 1.00 0.00 H new ATOM 0 HA VAL A 40 4.421 -5.535 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 40 5.969 -4.857 -5.166 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.107 -3.259 -3.681 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.350 -2.986 -3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.085 -3.798 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.031 -5.516 -3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.051 -6.161 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.952 -6.904 -4.261 1.00 0.00 H new ATOM 571 N VAL A 41 2.667 -4.137 -3.692 1.00 0.00 N ATOM 572 CA VAL A 41 1.595 -3.338 -4.263 1.00 0.00 C ATOM 573 C VAL A 41 1.671 -1.912 -3.740 1.00 0.00 C ATOM 574 O VAL A 41 1.839 -1.697 -2.539 1.00 0.00 O ATOM 575 CB VAL A 41 0.194 -3.880 -3.905 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.896 -2.930 -4.383 1.00 0.00 C ATOM 577 CG2 VAL A 41 -0.026 -5.260 -4.477 1.00 0.00 C ATOM 0 H VAL A 41 2.730 -4.091 -2.675 1.00 0.00 H new ATOM 0 HA VAL A 41 1.729 -3.379 -5.344 1.00 0.00 H new ATOM 0 HB VAL A 41 0.140 -3.952 -2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.873 -3.335 -4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.765 -1.958 -3.908 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.831 -2.817 -5.465 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.022 -5.612 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.063 -5.222 -5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.722 -5.944 -4.075 1.00 0.00 H new ATOM 587 N GLY A 42 1.520 -0.941 -4.629 1.00 0.00 N ATOM 588 CA GLY A 42 1.555 0.444 -4.214 1.00 0.00 C ATOM 589 C GLY A 42 2.495 1.274 -5.054 1.00 0.00 C ATOM 590 O GLY A 42 3.284 0.739 -5.831 1.00 0.00 O ATOM 0 H GLY A 42 1.374 -1.088 -5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.551 0.864 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.861 0.500 -3.169 1.00 0.00 H new ATOM 594 N ASP A 43 2.411 2.585 -4.895 1.00 0.00 N ATOM 595 CA ASP A 43 3.262 3.497 -5.641 1.00 0.00 C ATOM 596 C ASP A 43 2.910 4.945 -5.320 1.00 0.00 C ATOM 597 O ASP A 43 3.793 5.781 -5.131 1.00 0.00 O ATOM 598 CB ASP A 43 3.124 3.249 -7.147 1.00 0.00 C ATOM 599 CG ASP A 43 4.295 2.470 -7.714 1.00 0.00 C ATOM 600 OD1 ASP A 43 5.415 2.608 -7.180 1.00 0.00 O ATOM 601 OD2 ASP A 43 4.090 1.723 -8.694 1.00 0.00 O ATOM 0 H ASP A 43 1.761 3.042 -4.255 1.00 0.00 H new ATOM 0 HA ASP A 43 4.295 3.314 -5.346 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.200 2.703 -7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.043 4.205 -7.664 1.00 0.00 H new ATOM 606 N ARG A 44 1.613 5.236 -5.268 1.00 0.00 N ATOM 607 CA ARG A 44 1.144 6.585 -4.979 1.00 0.00 C ATOM 608 C ARG A 44 1.516 7.002 -3.546 1.00 0.00 C ATOM 609 O ARG A 44 2.695 7.192 -3.249 1.00 0.00 O ATOM 610 CB ARG A 44 -0.369 6.677 -5.240 1.00 0.00 C ATOM 611 CG ARG A 44 -0.783 7.938 -5.983 1.00 0.00 C ATOM 612 CD ARG A 44 -1.044 9.094 -5.029 1.00 0.00 C ATOM 613 NE ARG A 44 -0.146 10.220 -5.275 1.00 0.00 N ATOM 614 CZ ARG A 44 -0.133 10.925 -6.404 1.00 0.00 C ATOM 615 NH1 ARG A 44 -0.970 10.631 -7.391 1.00 0.00 N ATOM 616 NH2 ARG A 44 0.722 11.931 -6.545 1.00 0.00 N ATOM 0 H ARG A 44 0.870 4.555 -5.422 1.00 0.00 H new ATOM 0 HA ARG A 44 1.641 7.289 -5.646 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.684 5.806 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.897 6.637 -4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.001 8.218 -6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.682 7.738 -6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.077 9.425 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.922 8.751 -4.002 1.00 0.00 H new ATOM 0 HE ARG A 44 0.509 10.481 -4.538 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.630 9.860 -7.288 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.954 11.176 -8.253 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.367 12.162 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.734 12.473 -7.409 1.00 0.00 H new ATOM 630 N VAL A 45 0.526 7.149 -2.658 1.00 0.00 N ATOM 631 CA VAL A 45 0.786 7.547 -1.274 1.00 0.00 C ATOM 632 C VAL A 45 1.177 9.024 -1.170 1.00 0.00 C ATOM 633 O VAL A 45 1.419 9.527 -0.073 1.00 0.00 O ATOM 634 CB VAL A 45 1.898 6.691 -0.634 1.00 0.00 C ATOM 635 CG1 VAL A 45 1.964 6.934 0.867 1.00 0.00 C ATOM 636 CG2 VAL A 45 1.675 5.216 -0.935 1.00 0.00 C ATOM 0 H VAL A 45 -0.459 6.998 -2.874 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.147 7.386 -0.733 1.00 0.00 H new ATOM 0 HB VAL A 45 2.854 6.986 -1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.754 6.321 1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.176 7.986 1.056 1.00 0.00 H new ATOM 0 HG13 VAL A 45 1.009 6.669 1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.469 4.627 -0.476 1.00 0.00 H new ATOM 0 HG22 VAL A 45 0.712 4.904 -0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.684 5.059 -2.014 1.00 0.00 H new ATOM 646 N ILE A 46 1.233 9.711 -2.314 1.00 0.00 N ATOM 647 CA ILE A 46 1.589 11.130 -2.361 1.00 0.00 C ATOM 648 C ILE A 46 2.834 11.440 -1.530 1.00 0.00 C ATOM 649 O ILE A 46 3.415 10.557 -0.900 1.00 0.00 O ATOM 650 CB ILE A 46 0.418 12.025 -1.895 1.00 0.00 C ATOM 651 CG1 ILE A 46 0.152 11.853 -0.396 1.00 0.00 C ATOM 652 CG2 ILE A 46 -0.836 11.704 -2.693 1.00 0.00 C ATOM 653 CD1 ILE A 46 -0.585 13.023 0.221 1.00 0.00 C ATOM 0 H ILE A 46 1.034 9.302 -3.227 1.00 0.00 H new ATOM 0 HA ILE A 46 1.811 11.353 -3.405 1.00 0.00 H new ATOM 0 HB ILE A 46 0.695 13.064 -2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.428 10.944 -0.239 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.102 11.718 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.654 12.340 -2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.649 11.883 -3.752 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.105 10.658 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.740 12.836 1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.004 13.931 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.550 13.145 -0.271 1.00 0.00 H new ATOM 665 N ASP A 47 3.238 12.707 -1.537 1.00 0.00 N ATOM 666 CA ASP A 47 4.410 13.144 -0.786 1.00 0.00 C ATOM 667 C ASP A 47 4.022 14.206 0.237 1.00 0.00 C ATOM 668 O ASP A 47 3.731 15.348 -0.120 1.00 0.00 O ATOM 669 CB ASP A 47 5.475 13.697 -1.736 1.00 0.00 C ATOM 670 CG ASP A 47 5.748 12.771 -2.905 1.00 0.00 C ATOM 671 OD1 ASP A 47 6.424 11.740 -2.701 1.00 0.00 O ATOM 672 OD2 ASP A 47 5.287 13.076 -4.025 1.00 0.00 O ATOM 0 H ASP A 47 2.770 13.450 -2.056 1.00 0.00 H new ATOM 0 HA ASP A 47 4.821 12.283 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.152 14.667 -2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.400 13.862 -1.183 1.00 0.00 H new ATOM 677 N VAL A 48 4.012 13.821 1.509 1.00 0.00 N ATOM 678 CA VAL A 48 3.647 14.741 2.580 1.00 0.00 C ATOM 679 C VAL A 48 4.815 14.988 3.532 1.00 0.00 C ATOM 680 O VAL A 48 4.946 16.072 4.098 1.00 0.00 O ATOM 681 CB VAL A 48 2.443 14.212 3.383 1.00 0.00 C ATOM 682 CG1 VAL A 48 1.241 14.007 2.472 1.00 0.00 C ATOM 683 CG2 VAL A 48 2.800 12.918 4.100 1.00 0.00 C ATOM 0 H VAL A 48 4.252 12.881 1.823 1.00 0.00 H new ATOM 0 HA VAL A 48 3.376 15.683 2.104 1.00 0.00 H new ATOM 0 HB VAL A 48 2.181 14.956 4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.401 13.633 3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.968 14.956 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.492 13.285 1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.936 12.562 4.661 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.093 12.165 3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.628 13.098 4.786 1.00 0.00 H new ATOM 693 N GLY A 49 5.658 13.974 3.708 1.00 0.00 N ATOM 694 CA GLY A 49 6.799 14.102 4.598 1.00 0.00 C ATOM 695 C GLY A 49 7.665 15.306 4.276 1.00 0.00 C ATOM 696 O GLY A 49 8.596 15.212 3.476 1.00 0.00 O ATOM 0 H GLY A 49 5.571 13.067 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.445 14.180 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.405 13.198 4.537 1.00 0.00 H new ATOM 700 N SER A 50 7.358 16.439 4.902 1.00 0.00 N ATOM 701 CA SER A 50 8.114 17.669 4.683 1.00 0.00 C ATOM 702 C SER A 50 7.457 18.848 5.394 1.00 0.00 C ATOM 703 O SER A 50 8.139 19.741 5.896 1.00 0.00 O ATOM 704 CB SER A 50 8.229 17.967 3.185 1.00 0.00 C ATOM 705 OG SER A 50 8.641 19.305 2.961 1.00 0.00 O ATOM 0 H SER A 50 6.589 16.531 5.566 1.00 0.00 H new ATOM 0 HA SER A 50 9.112 17.526 5.097 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.943 17.282 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.268 17.793 2.702 1.00 0.00 H new ATOM 0 HG SER A 50 8.708 19.470 1.997 1.00 0.00 H new ATOM 711 N GLU A 51 6.128 18.847 5.429 1.00 0.00 N ATOM 712 CA GLU A 51 5.379 19.918 6.075 1.00 0.00 C ATOM 713 C GLU A 51 5.603 19.916 7.585 1.00 0.00 C ATOM 714 O GLU A 51 5.024 19.106 8.308 1.00 0.00 O ATOM 715 CB GLU A 51 3.886 19.780 5.771 1.00 0.00 C ATOM 716 CG GLU A 51 3.144 21.107 5.748 1.00 0.00 C ATOM 717 CD GLU A 51 2.505 21.440 7.083 1.00 0.00 C ATOM 718 OE1 GLU A 51 2.926 20.858 8.105 1.00 0.00 O ATOM 719 OE2 GLU A 51 1.583 22.282 7.105 1.00 0.00 O ATOM 0 H GLU A 51 5.548 18.116 5.017 1.00 0.00 H new ATOM 0 HA GLU A 51 5.741 20.866 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.764 19.288 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.430 19.131 6.519 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.837 21.902 5.472 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.373 21.075 4.978 1.00 0.00 H new ATOM 726 N TRP A 52 6.444 20.834 8.052 1.00 0.00 N ATOM 727 CA TRP A 52 6.747 20.948 9.475 1.00 0.00 C ATOM 728 C TRP A 52 7.297 19.634 10.031 1.00 0.00 C ATOM 729 O TRP A 52 8.511 19.434 10.079 1.00 0.00 O ATOM 730 CB TRP A 52 5.496 21.372 10.251 1.00 0.00 C ATOM 731 CG TRP A 52 5.148 22.821 10.084 1.00 0.00 C ATOM 732 CD1 TRP A 52 5.685 23.697 9.184 1.00 0.00 C ATOM 733 CD2 TRP A 52 4.183 23.562 10.839 1.00 0.00 C ATOM 734 NE1 TRP A 52 5.113 24.937 9.334 1.00 0.00 N ATOM 735 CE2 TRP A 52 4.188 24.880 10.344 1.00 0.00 C ATOM 736 CE3 TRP A 52 3.314 23.240 11.886 1.00 0.00 C ATOM 737 CZ2 TRP A 52 3.358 25.873 10.859 1.00 0.00 C ATOM 738 CZ3 TRP A 52 2.491 24.227 12.396 1.00 0.00 C ATOM 739 CH2 TRP A 52 2.519 25.530 11.883 1.00 0.00 C ATOM 0 H TRP A 52 6.929 21.512 7.464 1.00 0.00 H new ATOM 0 HA TRP A 52 7.515 21.712 9.596 1.00 0.00 H new ATOM 0 HB2 TRP A 52 4.652 20.764 9.924 1.00 0.00 H new ATOM 0 HB3 TRP A 52 5.647 21.163 11.310 1.00 0.00 H new ATOM 0 HD1 TRP A 52 6.448 23.451 8.460 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.340 25.765 8.783 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.286 22.238 12.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.376 26.878 10.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.815 23.989 13.204 1.00 0.00 H new ATOM 0 HH2 TRP A 52 1.865 26.279 12.305 1.00 0.00 H new ATOM 750 N ARG A 53 6.401 18.742 10.451 1.00 0.00 N ATOM 751 CA ARG A 53 6.805 17.452 11.004 1.00 0.00 C ATOM 752 C ARG A 53 7.843 17.628 12.110 1.00 0.00 C ATOM 753 O ARG A 53 9.044 17.500 11.874 1.00 0.00 O ATOM 754 CB ARG A 53 7.365 16.552 9.900 1.00 0.00 C ATOM 755 CG ARG A 53 6.962 15.094 10.043 1.00 0.00 C ATOM 756 CD ARG A 53 7.485 14.494 11.339 1.00 0.00 C ATOM 757 NE ARG A 53 6.824 13.234 11.665 1.00 0.00 N ATOM 758 CZ ARG A 53 6.862 12.667 12.870 1.00 0.00 C ATOM 759 NH1 ARG A 53 7.525 13.246 13.863 1.00 0.00 N ATOM 760 NH2 ARG A 53 6.233 11.519 13.083 1.00 0.00 N ATOM 0 H ARG A 53 5.392 18.889 10.419 1.00 0.00 H new ATOM 0 HA ARG A 53 5.922 16.981 11.435 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.024 16.922 8.933 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.453 16.622 9.902 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.875 15.012 10.016 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.346 14.525 9.197 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.559 14.328 11.254 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.335 15.203 12.153 1.00 0.00 H new ATOM 0 HE ARG A 53 6.303 12.760 10.927 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.009 14.130 13.706 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.550 12.807 14.783 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.720 11.070 12.324 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.262 11.085 14.006 1.00 0.00 H new ATOM 774 N THR A 54 7.371 17.924 13.317 1.00 0.00 N ATOM 775 CA THR A 54 8.259 18.118 14.458 1.00 0.00 C ATOM 776 C THR A 54 7.502 17.952 15.771 1.00 0.00 C ATOM 777 O THR A 54 6.282 17.789 15.781 1.00 0.00 O ATOM 778 CB THR A 54 8.903 19.504 14.398 1.00 0.00 C ATOM 779 OG1 THR A 54 9.053 19.930 13.056 1.00 0.00 O ATOM 780 CG2 THR A 54 10.266 19.558 15.052 1.00 0.00 C ATOM 0 H THR A 54 6.380 18.035 13.530 1.00 0.00 H new ATOM 0 HA THR A 54 9.040 17.359 14.413 1.00 0.00 H new ATOM 0 HB THR A 54 8.228 20.160 14.947 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.465 20.819 13.039 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.667 20.569 14.975 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.177 19.283 16.103 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.938 18.862 14.550 1.00 0.00 H new ATOM 788 N PHE A 55 8.235 17.996 16.880 1.00 0.00 N ATOM 789 CA PHE A 55 7.634 17.852 18.201 1.00 0.00 C ATOM 790 C PHE A 55 7.780 19.138 19.008 1.00 0.00 C ATOM 791 O PHE A 55 8.734 19.300 19.769 1.00 0.00 O ATOM 792 CB PHE A 55 8.281 16.687 18.954 1.00 0.00 C ATOM 793 CG PHE A 55 9.780 16.664 18.854 1.00 0.00 C ATOM 794 CD1 PHE A 55 10.406 16.054 17.780 1.00 0.00 C ATOM 795 CD2 PHE A 55 10.561 17.254 19.835 1.00 0.00 C ATOM 796 CE1 PHE A 55 11.785 16.031 17.686 1.00 0.00 C ATOM 797 CE2 PHE A 55 11.940 17.235 19.745 1.00 0.00 C ATOM 798 CZ PHE A 55 12.553 16.622 18.670 1.00 0.00 C ATOM 0 H PHE A 55 9.246 18.130 16.889 1.00 0.00 H new ATOM 0 HA PHE A 55 6.572 17.646 18.069 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.996 16.742 20.005 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.885 15.749 18.565 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.810 15.591 17.007 1.00 0.00 H new ATOM 0 HD2 PHE A 55 10.087 17.734 20.679 1.00 0.00 H new ATOM 0 HE1 PHE A 55 12.261 15.551 16.844 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.538 17.699 20.515 1.00 0.00 H new ATOM 0 HZ PHE A 55 13.631 16.605 18.599 1.00 0.00 H new ATOM 808 N SER A 56 6.828 20.048 18.839 1.00 0.00 N ATOM 809 CA SER A 56 6.851 21.320 19.552 1.00 0.00 C ATOM 810 C SER A 56 8.111 22.110 19.215 1.00 0.00 C ATOM 811 O SER A 56 9.084 21.557 18.702 1.00 0.00 O ATOM 812 CB SER A 56 6.771 21.084 21.061 1.00 0.00 C ATOM 813 OG SER A 56 5.822 20.079 21.370 1.00 0.00 O ATOM 0 H SER A 56 6.030 19.929 18.214 1.00 0.00 H new ATOM 0 HA SER A 56 5.985 21.901 19.236 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.751 20.792 21.439 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.499 22.012 21.564 1.00 0.00 H new ATOM 0 HG SER A 56 5.791 19.946 22.340 1.00 0.00 H new ATOM 819 N ASN A 57 8.088 23.406 19.508 1.00 0.00 N ATOM 820 CA ASN A 57 9.229 24.273 19.237 1.00 0.00 C ATOM 821 C ASN A 57 9.600 25.087 20.472 1.00 0.00 C ATOM 822 O ASN A 57 8.853 25.125 21.450 1.00 0.00 O ATOM 823 CB ASN A 57 8.919 25.208 18.064 1.00 0.00 C ATOM 824 CG ASN A 57 9.944 25.102 16.953 1.00 0.00 C ATOM 825 OD1 ASN A 57 10.437 24.016 16.648 1.00 0.00 O ATOM 826 ND2 ASN A 57 10.271 26.235 16.340 1.00 0.00 N ATOM 0 H ASN A 57 7.291 23.879 19.934 1.00 0.00 H new ATOM 0 HA ASN A 57 10.079 23.643 18.974 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.931 24.973 17.667 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.882 26.237 18.423 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.956 26.227 15.584 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.837 27.113 16.626 1.00 0.00 H new ATOM 833 N ASP A 58 10.758 25.737 20.421 1.00 0.00 N ATOM 834 CA ASP A 58 11.228 26.550 21.536 1.00 0.00 C ATOM 835 C ASP A 58 10.754 27.994 21.394 1.00 0.00 C ATOM 836 O ASP A 58 10.515 28.679 22.388 1.00 0.00 O ATOM 837 CB ASP A 58 12.755 26.508 21.618 1.00 0.00 C ATOM 838 CG ASP A 58 13.256 26.442 23.047 1.00 0.00 C ATOM 839 OD1 ASP A 58 13.393 25.320 23.578 1.00 0.00 O ATOM 840 OD2 ASP A 58 13.512 27.513 23.636 1.00 0.00 O ATOM 0 H ASP A 58 11.388 25.716 19.619 1.00 0.00 H new ATOM 0 HA ASP A 58 10.811 26.138 22.455 1.00 0.00 H new ATOM 0 HB2 ASP A 58 13.122 25.642 21.067 1.00 0.00 H new ATOM 0 HB3 ASP A 58 13.167 27.393 21.132 1.00 0.00 H new ATOM 845 N LYS A 59 10.622 28.448 20.153 1.00 0.00 N ATOM 846 CA LYS A 59 10.177 29.810 19.881 1.00 0.00 C ATOM 847 C LYS A 59 8.661 29.922 20.004 1.00 0.00 C ATOM 848 O LYS A 59 7.944 28.926 19.898 1.00 0.00 O ATOM 849 CB LYS A 59 10.621 30.245 18.483 1.00 0.00 C ATOM 850 CG LYS A 59 12.019 30.841 18.447 1.00 0.00 C ATOM 851 CD LYS A 59 12.900 30.142 17.423 1.00 0.00 C ATOM 852 CE LYS A 59 13.155 28.691 17.802 1.00 0.00 C ATOM 853 NZ LYS A 59 12.738 27.754 16.722 1.00 0.00 N ATOM 0 H LYS A 59 10.817 27.893 19.319 1.00 0.00 H new ATOM 0 HA LYS A 59 10.633 30.469 20.620 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.585 29.384 17.815 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.912 30.978 18.097 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.956 31.903 18.209 1.00 0.00 H new ATOM 0 HG3 LYS A 59 12.474 30.762 19.434 1.00 0.00 H new ATOM 0 HD2 LYS A 59 12.424 30.185 16.443 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.850 30.669 17.339 1.00 0.00 H new ATOM 0 HE2 LYS A 59 14.215 28.552 18.014 1.00 0.00 H new ATOM 0 HE3 LYS A 59 12.613 28.454 18.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.555 26.815 17.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 11.872 28.110 16.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.495 27.682 16.013 1.00 0.00 H new