USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 39 HIS :FLIP no HD1:sc= -0.822 F(o=-2.5!,f=-0.82) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 GLN : amide:sc= -3.85! C(o=-8!,f=-11!) USER MOD Set 2.2: A 34 MET CE :methyl 177:sc= -4.14! (180deg=-0.585) USER MOD Set 3.1: A 15 THR OG1 : rot -36:sc= 0.363 USER MOD Set 3.2: A 18 GLN : amide:sc= 0 X(o=0.36,f=0.56) USER MOD Single : A 16 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.088) USER MOD Single : A 19 THR OG1 : rot 89:sc=0.000413 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0633 X(o=-0.063,f=-0.37) USER MOD Single : A 29 THR OG1 : rot -78:sc= 0.527 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.639 K(o=-0.64,f=-1.4) USER MOD Single : A 37 CYS SG : rot -73:sc= -0.436 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -5.42! C(o=-5.4!,f=-6.7!) USER MOD Single : A 45 ASN : amide:sc= -0.246 K(o=-0.25,f=-2.2!) USER MOD Single : A 47 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.3!) USER MOD Single : A 53 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.275 8.633 7.558 1.00 0.00 N ATOM 176 CA THR A 15 7.214 8.367 8.635 1.00 0.00 C ATOM 177 C THR A 15 7.682 6.911 8.588 1.00 0.00 C ATOM 178 O THR A 15 7.008 6.057 8.013 1.00 0.00 O ATOM 179 CB THR A 15 6.540 8.747 9.955 1.00 0.00 C ATOM 180 OG1 THR A 15 5.349 7.965 9.974 1.00 0.00 O ATOM 181 CG2 THR A 15 6.037 10.192 9.961 1.00 0.00 C ATOM 0 HA THR A 15 8.117 8.969 8.530 1.00 0.00 H new ATOM 0 HB THR A 15 7.243 8.604 10.776 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.993 7.890 9.064 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.567 10.410 10.920 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.876 10.870 9.806 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.309 10.327 9.161 1.00 0.00 H new ATOM 189 N GLN A 16 8.832 6.673 9.200 1.00 0.00 N ATOM 190 CA GLN A 16 9.398 5.335 9.235 1.00 0.00 C ATOM 191 C GLN A 16 8.312 4.308 9.562 1.00 0.00 C ATOM 192 O GLN A 16 8.043 3.409 8.767 1.00 0.00 O ATOM 193 CB GLN A 16 10.550 5.252 10.238 1.00 0.00 C ATOM 194 CG GLN A 16 11.879 5.628 9.579 1.00 0.00 C ATOM 195 CD GLN A 16 12.408 6.954 10.130 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.897 8.023 9.842 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.459 6.824 10.935 1.00 0.00 N ATOM 0 H GLN A 16 9.388 7.384 9.676 1.00 0.00 H new ATOM 0 HA GLN A 16 9.802 5.107 8.249 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.355 5.919 11.078 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.613 4.242 10.642 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.611 4.840 9.753 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.745 5.706 8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.837 5.898 11.134 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.887 7.650 11.353 1.00 0.00 H new ATOM 206 N GLU A 17 7.717 4.476 10.734 1.00 0.00 N ATOM 207 CA GLU A 17 6.666 3.575 11.176 1.00 0.00 C ATOM 208 C GLU A 17 5.736 3.231 10.010 1.00 0.00 C ATOM 209 O GLU A 17 5.657 2.077 9.594 1.00 0.00 O ATOM 210 CB GLU A 17 5.882 4.178 12.343 1.00 0.00 C ATOM 211 CG GLU A 17 5.355 3.083 13.273 1.00 0.00 C ATOM 212 CD GLU A 17 3.998 2.563 12.796 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.995 3.252 13.080 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.994 1.488 12.157 1.00 0.00 O ATOM 0 H GLU A 17 7.943 5.223 11.391 1.00 0.00 H new ATOM 0 HA GLU A 17 7.129 2.654 11.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.523 4.859 12.903 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.049 4.767 11.960 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.069 2.261 13.314 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.262 3.475 14.286 1.00 0.00 H new ATOM 221 N GLN A 18 5.055 4.255 9.516 1.00 0.00 N ATOM 222 CA GLN A 18 4.134 4.076 8.407 1.00 0.00 C ATOM 223 C GLN A 18 4.824 3.338 7.258 1.00 0.00 C ATOM 224 O GLN A 18 4.380 2.266 6.849 1.00 0.00 O ATOM 225 CB GLN A 18 3.575 5.420 7.936 1.00 0.00 C ATOM 226 CG GLN A 18 2.565 5.977 8.943 1.00 0.00 C ATOM 227 CD GLN A 18 1.963 7.292 8.446 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.531 8.361 8.597 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.785 7.155 7.845 1.00 0.00 N ATOM 0 H GLN A 18 5.123 5.211 9.864 1.00 0.00 H new ATOM 0 HA GLN A 18 3.295 3.471 8.751 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.391 6.131 7.803 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.096 5.298 6.964 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.771 5.249 9.108 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.055 6.137 9.904 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.365 6.230 7.752 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.302 7.975 7.477 1.00 0.00 H new ATOM 238 N THR A 19 5.899 3.940 6.770 1.00 0.00 N ATOM 239 CA THR A 19 6.654 3.352 5.677 1.00 0.00 C ATOM 240 C THR A 19 6.817 1.846 5.890 1.00 0.00 C ATOM 241 O THR A 19 6.361 1.047 5.074 1.00 0.00 O ATOM 242 CB THR A 19 7.986 4.098 5.568 1.00 0.00 C ATOM 243 OG1 THR A 19 7.639 5.342 4.965 1.00 0.00 O ATOM 244 CG2 THR A 19 8.939 3.450 4.562 1.00 0.00 C ATOM 0 H THR A 19 6.265 4.829 7.112 1.00 0.00 H new ATOM 0 HA THR A 19 6.126 3.459 4.729 1.00 0.00 H new ATOM 0 HB THR A 19 8.462 4.135 6.548 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.397 5.987 5.662 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.868 4.018 4.523 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.152 2.426 4.870 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.477 3.443 3.575 1.00 0.00 H new ATOM 252 N GLU A 20 7.469 1.504 6.991 1.00 0.00 N ATOM 253 CA GLU A 20 7.698 0.107 7.322 1.00 0.00 C ATOM 254 C GLU A 20 6.467 -0.730 6.970 1.00 0.00 C ATOM 255 O GLU A 20 6.566 -1.704 6.225 1.00 0.00 O ATOM 256 CB GLU A 20 8.067 -0.053 8.798 1.00 0.00 C ATOM 257 CG GLU A 20 9.339 -0.888 8.958 1.00 0.00 C ATOM 258 CD GLU A 20 9.692 -1.073 10.435 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.778 -1.469 11.191 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.866 -0.815 10.775 1.00 0.00 O ATOM 0 H GLU A 20 7.846 2.170 7.666 1.00 0.00 H new ATOM 0 HA GLU A 20 8.539 -0.254 6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.213 0.929 9.248 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.245 -0.530 9.332 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.200 -1.862 8.489 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.166 -0.400 8.441 1.00 0.00 H new ATOM 267 N LYS A 21 5.335 -0.321 7.523 1.00 0.00 N ATOM 268 CA LYS A 21 4.086 -1.021 7.277 1.00 0.00 C ATOM 269 C LYS A 21 3.937 -1.279 5.777 1.00 0.00 C ATOM 270 O LYS A 21 3.744 -2.418 5.355 1.00 0.00 O ATOM 271 CB LYS A 21 2.912 -0.254 7.888 1.00 0.00 C ATOM 272 CG LYS A 21 2.316 -1.016 9.074 1.00 0.00 C ATOM 273 CD LYS A 21 0.832 -0.685 9.249 1.00 0.00 C ATOM 274 CE LYS A 21 0.136 -1.733 10.119 1.00 0.00 C ATOM 275 NZ LYS A 21 0.495 -1.547 11.542 1.00 0.00 N ATOM 0 H LYS A 21 5.257 0.487 8.141 1.00 0.00 H new ATOM 0 HA LYS A 21 4.092 -1.994 7.769 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.247 0.730 8.215 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.144 -0.094 7.131 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.437 -2.088 8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.859 -0.761 9.984 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.727 0.299 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.349 -0.638 8.273 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.944 -1.656 9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.423 -2.733 9.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.014 -2.267 12.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.524 -1.644 11.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.200 -0.600 11.854 1.00 0.00 H new ATOM 289 N LEU A 22 4.033 -0.201 5.011 1.00 0.00 N ATOM 290 CA LEU A 22 3.912 -0.297 3.567 1.00 0.00 C ATOM 291 C LEU A 22 4.770 -1.459 3.063 1.00 0.00 C ATOM 292 O LEU A 22 4.268 -2.363 2.397 1.00 0.00 O ATOM 293 CB LEU A 22 4.248 1.044 2.911 1.00 0.00 C ATOM 294 CG LEU A 22 3.172 1.631 1.995 1.00 0.00 C ATOM 295 CD1 LEU A 22 3.686 2.879 1.275 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.652 0.577 1.016 1.00 0.00 C ATOM 0 H LEU A 22 4.193 0.742 5.364 1.00 0.00 H new ATOM 0 HA LEU A 22 2.882 -0.515 3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.461 1.767 3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.164 0.923 2.332 1.00 0.00 H new ATOM 0 HG LEU A 22 2.329 1.941 2.612 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.902 3.276 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.968 3.633 2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.555 2.618 0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.888 1.020 0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.475 0.214 0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.221 -0.255 1.572 1.00 0.00 H new ATOM 308 N LEU A 23 6.050 -1.397 3.399 1.00 0.00 N ATOM 309 CA LEU A 23 6.983 -2.433 2.989 1.00 0.00 C ATOM 310 C LEU A 23 6.321 -3.803 3.152 1.00 0.00 C ATOM 311 O LEU A 23 6.163 -4.540 2.180 1.00 0.00 O ATOM 312 CB LEU A 23 8.305 -2.295 3.747 1.00 0.00 C ATOM 313 CG LEU A 23 8.798 -0.865 3.980 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.245 -0.859 4.478 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.620 -0.012 2.722 1.00 0.00 C ATOM 0 H LEU A 23 6.463 -0.645 3.951 1.00 0.00 H new ATOM 0 HA LEU A 23 7.234 -2.323 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.199 -2.784 4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.074 -2.839 3.198 1.00 0.00 H new ATOM 0 HG LEU A 23 8.187 -0.415 4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.571 0.169 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.309 -1.408 5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.887 -1.334 3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.978 0.999 2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.190 -0.449 1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.565 0.022 2.452 1.00 0.00 H new ATOM 327 N GLN A 24 5.951 -4.102 4.389 1.00 0.00 N ATOM 328 CA GLN A 24 5.310 -5.370 4.692 1.00 0.00 C ATOM 329 C GLN A 24 4.213 -5.668 3.668 1.00 0.00 C ATOM 330 O GLN A 24 4.298 -6.649 2.930 1.00 0.00 O ATOM 331 CB GLN A 24 4.747 -5.374 6.115 1.00 0.00 C ATOM 332 CG GLN A 24 5.539 -6.324 7.015 1.00 0.00 C ATOM 333 CD GLN A 24 4.823 -7.668 7.158 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.723 -7.763 7.677 1.00 0.00 O ATOM 335 NE2 GLN A 24 5.507 -8.700 6.670 1.00 0.00 N ATOM 0 H GLN A 24 6.083 -3.488 5.193 1.00 0.00 H new ATOM 0 HA GLN A 24 6.061 -6.158 4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.781 -4.365 6.526 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.700 -5.675 6.095 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.534 -6.481 6.598 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.673 -5.873 7.998 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.424 -8.551 6.248 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.115 -9.640 6.718 1.00 0.00 H new ATOM 344 N PHE A 25 3.208 -4.804 3.656 1.00 0.00 N ATOM 345 CA PHE A 25 2.096 -4.963 2.734 1.00 0.00 C ATOM 346 C PHE A 25 2.594 -5.302 1.328 1.00 0.00 C ATOM 347 O PHE A 25 2.228 -6.334 0.767 1.00 0.00 O ATOM 348 CB PHE A 25 1.356 -3.625 2.692 1.00 0.00 C ATOM 349 CG PHE A 25 0.100 -3.635 1.818 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.966 -4.403 2.168 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.051 -2.877 0.690 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.131 -4.413 1.357 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.114 -2.887 -0.122 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.181 -3.654 0.229 1.00 0.00 C ATOM 0 H PHE A 25 3.141 -3.992 4.270 1.00 0.00 H new ATOM 0 HA PHE A 25 1.450 -5.775 3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.077 -3.344 3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.036 -2.857 2.324 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.926 -5.006 3.063 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.898 -2.267 0.412 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.978 -5.023 1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.153 -2.286 -1.018 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.068 -3.661 -0.388 1.00 0.00 H new ATOM 364 N GLN A 26 3.420 -4.412 0.797 1.00 0.00 N ATOM 365 CA GLN A 26 3.971 -4.604 -0.534 1.00 0.00 C ATOM 366 C GLN A 26 4.454 -6.045 -0.706 1.00 0.00 C ATOM 367 O GLN A 26 3.860 -6.818 -1.456 1.00 0.00 O ATOM 368 CB GLN A 26 5.102 -3.610 -0.807 1.00 0.00 C ATOM 369 CG GLN A 26 5.366 -3.479 -2.308 1.00 0.00 C ATOM 370 CD GLN A 26 6.653 -2.695 -2.572 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.605 -2.740 -1.810 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.630 -1.978 -3.692 1.00 0.00 N ATOM 0 H GLN A 26 3.721 -3.557 1.264 1.00 0.00 H new ATOM 0 HA GLN A 26 3.183 -4.417 -1.263 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.842 -2.636 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.010 -3.939 -0.302 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.441 -4.470 -2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.525 -2.976 -2.786 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.800 -1.985 -4.285 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.442 -1.421 -3.958 1.00 0.00 H new ATOM 381 N ASP A 27 5.528 -6.364 0.002 1.00 0.00 N ATOM 382 CA ASP A 27 6.098 -7.699 -0.063 1.00 0.00 C ATOM 383 C ASP A 27 4.968 -8.730 -0.094 1.00 0.00 C ATOM 384 O ASP A 27 4.973 -9.637 -0.925 1.00 0.00 O ATOM 385 CB ASP A 27 6.968 -7.987 1.162 1.00 0.00 C ATOM 386 CG ASP A 27 8.203 -8.848 0.890 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.249 -9.445 -0.207 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.074 -8.891 1.786 1.00 0.00 O ATOM 0 H ASP A 27 6.018 -5.721 0.623 1.00 0.00 H new ATOM 0 HA ASP A 27 6.711 -7.761 -0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.292 -7.038 1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.356 -8.484 1.915 1.00 0.00 H new ATOM 393 N LEU A 28 4.027 -8.557 0.823 1.00 0.00 N ATOM 394 CA LEU A 28 2.893 -9.461 0.911 1.00 0.00 C ATOM 395 C LEU A 28 2.137 -9.456 -0.419 1.00 0.00 C ATOM 396 O LEU A 28 2.316 -10.354 -1.242 1.00 0.00 O ATOM 397 CB LEU A 28 2.019 -9.108 2.116 1.00 0.00 C ATOM 398 CG LEU A 28 2.625 -9.395 3.491 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.328 -8.256 4.470 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.153 -10.748 4.027 1.00 0.00 C ATOM 0 H LEU A 28 4.027 -7.804 1.511 1.00 0.00 H new ATOM 0 HA LEU A 28 3.233 -10.483 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.773 -8.047 2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.081 -9.657 2.033 1.00 0.00 H new ATOM 0 HG LEU A 28 3.708 -9.452 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.770 -8.485 5.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.753 -7.328 4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.250 -8.143 4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.599 -10.927 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.067 -10.744 4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.457 -11.538 3.340 1.00 0.00 H new ATOM 412 N THR A 29 1.310 -8.436 -0.589 1.00 0.00 N ATOM 413 CA THR A 29 0.526 -8.303 -1.806 1.00 0.00 C ATOM 414 C THR A 29 1.355 -8.721 -3.022 1.00 0.00 C ATOM 415 O THR A 29 0.956 -9.609 -3.774 1.00 0.00 O ATOM 416 CB THR A 29 0.016 -6.862 -1.884 1.00 0.00 C ATOM 417 OG1 THR A 29 1.203 -6.074 -1.899 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.705 -6.426 -0.607 1.00 0.00 C ATOM 0 H THR A 29 1.165 -7.693 0.095 1.00 0.00 H new ATOM 0 HA THR A 29 -0.337 -8.969 -1.796 1.00 0.00 H new ATOM 0 HB THR A 29 -0.659 -6.762 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.566 -6.011 -0.991 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.046 -5.397 -0.715 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.562 -7.076 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.021 -6.494 0.239 1.00 0.00 H new ATOM 426 N GLY A 30 2.493 -8.061 -3.178 1.00 0.00 N ATOM 427 CA GLY A 30 3.381 -8.353 -4.291 1.00 0.00 C ATOM 428 C GLY A 30 3.272 -7.280 -5.376 1.00 0.00 C ATOM 429 O GLY A 30 3.684 -7.498 -6.514 1.00 0.00 O ATOM 0 H GLY A 30 2.821 -7.325 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.409 -8.412 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.134 -9.327 -4.712 1.00 0.00 H new ATOM 433 N ILE A 31 2.714 -6.143 -4.985 1.00 0.00 N ATOM 434 CA ILE A 31 2.546 -5.035 -5.910 1.00 0.00 C ATOM 435 C ILE A 31 3.909 -4.398 -6.190 1.00 0.00 C ATOM 436 O ILE A 31 4.804 -4.445 -5.347 1.00 0.00 O ATOM 437 CB ILE A 31 1.503 -4.049 -5.381 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.088 -4.608 -5.544 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.658 -2.679 -6.044 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.845 -4.063 -4.461 1.00 0.00 C ATOM 0 H ILE A 31 2.373 -5.966 -4.040 1.00 0.00 H new ATOM 0 HA ILE A 31 2.159 -5.391 -6.865 1.00 0.00 H new ATOM 0 HB ILE A 31 1.674 -3.911 -4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.299 -4.346 -6.528 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.115 -5.696 -5.492 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.904 -1.997 -5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.651 -2.283 -5.833 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.529 -2.780 -7.122 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.844 -4.476 -4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.468 -4.348 -3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.889 -2.976 -4.532 1.00 0.00 H new ATOM 452 N GLU A 32 4.023 -3.818 -7.375 1.00 0.00 N ATOM 453 CA GLU A 32 5.261 -3.172 -7.776 1.00 0.00 C ATOM 454 C GLU A 32 5.151 -1.656 -7.599 1.00 0.00 C ATOM 455 O GLU A 32 6.133 -0.993 -7.269 1.00 0.00 O ATOM 456 CB GLU A 32 5.624 -3.530 -9.218 1.00 0.00 C ATOM 457 CG GLU A 32 6.647 -4.668 -9.260 1.00 0.00 C ATOM 458 CD GLU A 32 6.739 -5.271 -10.663 1.00 0.00 C ATOM 459 OE1 GLU A 32 7.544 -4.740 -11.458 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.002 -6.250 -10.909 1.00 0.00 O ATOM 0 H GLU A 32 3.278 -3.782 -8.071 1.00 0.00 H new ATOM 0 HA GLU A 32 6.062 -3.536 -7.133 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.726 -3.824 -9.761 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.029 -2.653 -9.723 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.625 -4.294 -8.956 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.365 -5.442 -8.546 1.00 0.00 H new ATOM 467 N SER A 33 3.947 -1.152 -7.825 1.00 0.00 N ATOM 468 CA SER A 33 3.695 0.273 -7.695 1.00 0.00 C ATOM 469 C SER A 33 3.232 0.595 -6.273 1.00 0.00 C ATOM 470 O SER A 33 2.040 0.533 -5.975 1.00 0.00 O ATOM 471 CB SER A 33 2.654 0.744 -8.712 1.00 0.00 C ATOM 472 OG SER A 33 3.250 1.442 -9.802 1.00 0.00 O ATOM 0 H SER A 33 3.135 -1.705 -8.098 1.00 0.00 H new ATOM 0 HA SER A 33 4.625 0.804 -7.896 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.102 -0.116 -9.091 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.932 1.393 -8.217 1.00 0.00 H new ATOM 0 HG SER A 33 2.553 1.725 -10.430 1.00 0.00 H new ATOM 478 N MET A 34 4.199 0.931 -5.431 1.00 0.00 N ATOM 479 CA MET A 34 3.905 1.262 -4.047 1.00 0.00 C ATOM 480 C MET A 34 2.883 2.398 -3.961 1.00 0.00 C ATOM 481 O MET A 34 2.277 2.614 -2.912 1.00 0.00 O ATOM 482 CB MET A 34 5.194 1.680 -3.337 1.00 0.00 C ATOM 483 CG MET A 34 4.981 1.773 -1.825 1.00 0.00 C ATOM 484 SD MET A 34 4.749 0.142 -1.139 1.00 0.00 S ATOM 485 CE MET A 34 6.448 -0.312 -0.836 1.00 0.00 C ATOM 0 H MET A 34 5.187 0.981 -5.681 1.00 0.00 H new ATOM 0 HA MET A 34 3.483 0.381 -3.564 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.983 0.959 -3.553 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.529 2.644 -3.721 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.840 2.254 -1.357 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.112 2.394 -1.610 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.483 -1.290 -0.355 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.988 -0.353 -1.782 1.00 0.00 H new ATOM 0 HE3 MET A 34 6.912 0.429 -0.185 1.00 0.00 H new ATOM 495 N ASP A 35 2.723 3.094 -5.077 1.00 0.00 N ATOM 496 CA ASP A 35 1.785 4.201 -5.140 1.00 0.00 C ATOM 497 C ASP A 35 0.359 3.665 -4.999 1.00 0.00 C ATOM 498 O ASP A 35 -0.512 4.342 -4.454 1.00 0.00 O ATOM 499 CB ASP A 35 1.885 4.932 -6.480 1.00 0.00 C ATOM 500 CG ASP A 35 2.206 6.425 -6.381 1.00 0.00 C ATOM 501 OD1 ASP A 35 1.874 7.007 -5.326 1.00 0.00 O ATOM 502 OD2 ASP A 35 2.776 6.949 -7.362 1.00 0.00 O ATOM 0 H ASP A 35 3.227 2.912 -5.945 1.00 0.00 H new ATOM 0 HA ASP A 35 2.026 4.893 -4.333 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.654 4.450 -7.083 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.941 4.813 -7.013 1.00 0.00 H new ATOM 507 N GLN A 36 0.164 2.454 -5.500 1.00 0.00 N ATOM 508 CA GLN A 36 -1.142 1.820 -5.437 1.00 0.00 C ATOM 509 C GLN A 36 -1.336 1.138 -4.081 1.00 0.00 C ATOM 510 O GLN A 36 -2.463 0.993 -3.611 1.00 0.00 O ATOM 511 CB GLN A 36 -1.322 0.822 -6.583 1.00 0.00 C ATOM 512 CG GLN A 36 -1.384 -0.613 -6.056 1.00 0.00 C ATOM 513 CD GLN A 36 -1.246 -1.623 -7.197 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.389 -1.512 -8.058 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.135 -2.611 -7.155 1.00 0.00 N ATOM 0 H GLN A 36 0.888 1.895 -5.951 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.905 2.591 -5.546 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.236 1.052 -7.130 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.496 0.919 -7.288 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.589 -0.771 -5.327 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.329 -0.773 -5.536 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.826 -2.644 -6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.126 -3.336 -7.872 1.00 0.00 H new ATOM 524 N CYS A 37 -0.219 0.738 -3.490 1.00 0.00 N ATOM 525 CA CYS A 37 -0.252 0.076 -2.198 1.00 0.00 C ATOM 526 C CYS A 37 -0.762 1.076 -1.158 1.00 0.00 C ATOM 527 O CYS A 37 -1.828 0.883 -0.577 1.00 0.00 O ATOM 528 CB CYS A 37 1.116 -0.494 -1.819 1.00 0.00 C ATOM 529 SG CYS A 37 1.169 -2.288 -2.178 1.00 0.00 S ATOM 0 H CYS A 37 0.714 0.860 -3.883 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.928 -0.778 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.900 0.020 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.311 -0.321 -0.761 1.00 0.00 H new ATOM 0 HG CYS A 37 0.447 -2.927 -1.306 1.00 0.00 H new ATOM 535 N ARG A 38 0.025 2.123 -0.956 1.00 0.00 N ATOM 536 CA ARG A 38 -0.333 3.153 0.004 1.00 0.00 C ATOM 537 C ARG A 38 -1.822 3.489 -0.108 1.00 0.00 C ATOM 538 O ARG A 38 -2.459 3.837 0.884 1.00 0.00 O ATOM 539 CB ARG A 38 0.487 4.425 -0.222 1.00 0.00 C ATOM 540 CG ARG A 38 0.361 5.377 0.969 1.00 0.00 C ATOM 541 CD ARG A 38 0.340 6.835 0.505 1.00 0.00 C ATOM 542 NE ARG A 38 0.226 7.737 1.673 1.00 0.00 N ATOM 543 CZ ARG A 38 0.237 9.074 1.594 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.357 9.674 0.402 1.00 0.00 N ATOM 545 NH2 ARG A 38 0.129 9.812 2.707 1.00 0.00 N ATOM 0 H ARG A 38 0.909 2.280 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.118 2.767 1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.534 4.165 -0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.147 4.925 -1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.551 5.154 1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.195 5.221 1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.249 7.061 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.498 6.997 -0.173 1.00 0.00 H new ATOM 0 HE ARG A 38 0.133 7.314 2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.440 9.113 -0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.365 10.692 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.038 9.356 3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.137 10.830 2.647 1.00 0.00 H new ATOM 559 N HIS A 39 -2.332 3.371 -1.325 1.00 0.00 N ATOM 560 CA HIS A 39 -3.734 3.658 -1.579 1.00 0.00 C ATOM 561 C HIS A 39 -4.607 2.628 -0.859 1.00 0.00 C ATOM 562 O HIS A 39 -5.501 2.993 -0.096 1.00 0.00 O ATOM 563 CB HIS A 39 -4.011 3.721 -3.083 1.00 0.00 C ATOM 564 CG HIS A 39 -5.451 3.458 -3.453 1.00 0.00 C ATOM 565 ND1 HIS A 39 -6.235 2.360 -3.257 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -6.239 4.389 -4.106 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.438 2.607 -3.761 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.443 3.865 -4.288 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.800 3.081 -2.146 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.986 4.640 -1.180 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.725 4.705 -3.454 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.377 2.993 -3.590 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.926 5.375 -4.415 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.275 1.924 -3.755 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.234 4.322 -4.742 1.00 0.00 H new ATOM 576 N THR A 40 -4.317 1.363 -1.126 1.00 0.00 N ATOM 577 CA THR A 40 -5.064 0.279 -0.512 1.00 0.00 C ATOM 578 C THR A 40 -4.951 0.349 1.012 1.00 0.00 C ATOM 579 O THR A 40 -5.832 -0.128 1.726 1.00 0.00 O ATOM 580 CB THR A 40 -4.554 -1.038 -1.099 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.245 -1.156 -2.340 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.019 -2.256 -0.298 1.00 0.00 C ATOM 0 H THR A 40 -3.575 1.065 -1.759 1.00 0.00 H new ATOM 0 HA THR A 40 -6.129 0.359 -0.731 1.00 0.00 H new ATOM 0 HB THR A 40 -3.465 -1.021 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.972 -1.983 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.629 -3.164 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.651 -2.181 0.725 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.108 -2.292 -0.290 1.00 0.00 H new ATOM 590 N LEU A 41 -3.860 0.947 1.466 1.00 0.00 N ATOM 591 CA LEU A 41 -3.620 1.086 2.892 1.00 0.00 C ATOM 592 C LEU A 41 -4.345 2.330 3.408 1.00 0.00 C ATOM 593 O LEU A 41 -5.296 2.222 4.182 1.00 0.00 O ATOM 594 CB LEU A 41 -2.118 1.083 3.186 1.00 0.00 C ATOM 595 CG LEU A 41 -1.481 -0.290 3.410 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.024 -0.246 3.139 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.796 -0.818 4.811 1.00 0.00 C ATOM 0 H LEU A 41 -3.131 1.341 0.871 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.028 0.232 3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.605 1.569 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.940 1.693 4.072 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.916 -0.990 2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.453 -1.234 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.199 0.056 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.494 0.471 3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.332 -1.795 4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.406 -0.126 5.557 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.875 -0.910 4.931 1.00 0.00 H new ATOM 609 N GLU A 42 -3.869 3.482 2.960 1.00 0.00 N ATOM 610 CA GLU A 42 -4.461 4.745 3.367 1.00 0.00 C ATOM 611 C GLU A 42 -5.984 4.621 3.432 1.00 0.00 C ATOM 612 O GLU A 42 -6.607 5.070 4.393 1.00 0.00 O ATOM 613 CB GLU A 42 -4.042 5.876 2.425 1.00 0.00 C ATOM 614 CG GLU A 42 -2.814 6.612 2.964 1.00 0.00 C ATOM 615 CD GLU A 42 -3.214 7.653 4.011 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.765 7.231 5.050 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.961 8.849 3.747 1.00 0.00 O ATOM 0 H GLU A 42 -3.080 3.567 2.319 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.094 4.992 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.822 5.469 1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.867 6.578 2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.121 5.896 3.405 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.289 7.100 2.143 1.00 0.00 H new ATOM 624 N GLN A 43 -6.541 4.011 2.396 1.00 0.00 N ATOM 625 CA GLN A 43 -7.980 3.823 2.323 1.00 0.00 C ATOM 626 C GLN A 43 -8.493 3.154 3.599 1.00 0.00 C ATOM 627 O GLN A 43 -9.338 3.710 4.300 1.00 0.00 O ATOM 628 CB GLN A 43 -8.365 3.010 1.085 1.00 0.00 C ATOM 629 CG GLN A 43 -8.940 3.914 -0.007 1.00 0.00 C ATOM 630 CD GLN A 43 -10.090 3.221 -0.742 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.986 2.089 -1.185 1.00 0.00 O ATOM 632 NE2 GLN A 43 -11.189 3.963 -0.847 1.00 0.00 N ATOM 0 H GLN A 43 -6.022 3.641 1.600 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.451 4.802 2.235 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.489 2.485 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.098 2.251 1.357 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.295 4.845 0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.156 4.177 -0.717 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.209 4.904 -0.453 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.012 3.591 -1.321 1.00 0.00 H new ATOM 641 N HIS A 44 -7.962 1.969 3.863 1.00 0.00 N ATOM 642 CA HIS A 44 -8.355 1.219 5.043 1.00 0.00 C ATOM 643 C HIS A 44 -7.782 1.889 6.293 1.00 0.00 C ATOM 644 O HIS A 44 -8.133 1.525 7.414 1.00 0.00 O ATOM 645 CB HIS A 44 -7.943 -0.249 4.916 1.00 0.00 C ATOM 646 CG HIS A 44 -9.029 -1.147 4.373 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.112 -1.556 5.131 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.187 -1.709 3.140 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.881 -2.330 4.378 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.305 -2.424 3.145 1.00 0.00 N ATOM 0 H HIS A 44 -7.263 1.510 3.279 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.441 1.225 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.071 -0.316 4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.638 -0.616 5.896 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.516 -1.592 2.302 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.802 -2.803 4.686 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.673 -2.956 2.357 1.00 0.00 H new ATOM 658 N ASN A 45 -6.908 2.858 6.058 1.00 0.00 N ATOM 659 CA ASN A 45 -6.283 3.582 7.151 1.00 0.00 C ATOM 660 C ASN A 45 -5.030 2.831 7.605 1.00 0.00 C ATOM 661 O ASN A 45 -4.906 2.473 8.775 1.00 0.00 O ATOM 662 CB ASN A 45 -7.227 3.694 8.350 1.00 0.00 C ATOM 663 CG ASN A 45 -6.986 4.995 9.119 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.440 5.958 8.605 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.422 4.970 10.375 1.00 0.00 N ATOM 0 H ASN A 45 -6.619 3.158 5.127 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.034 4.581 6.793 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.261 3.656 8.008 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.080 2.842 9.014 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.308 5.790 10.971 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.871 4.131 10.743 1.00 0.00 H new ATOM 672 N TRP A 46 -4.133 2.613 6.655 1.00 0.00 N ATOM 673 CA TRP A 46 -2.894 1.910 6.942 1.00 0.00 C ATOM 674 C TRP A 46 -3.229 0.697 7.812 1.00 0.00 C ATOM 675 O TRP A 46 -2.749 0.585 8.939 1.00 0.00 O ATOM 676 CB TRP A 46 -1.870 2.845 7.590 1.00 0.00 C ATOM 677 CG TRP A 46 -1.315 3.911 6.643 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.850 5.101 6.335 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.087 3.836 5.889 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.059 5.794 5.441 1.00 0.00 N ATOM 681 CE2 TRP A 46 0.047 5.001 5.162 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.880 2.817 5.824 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.133 5.257 4.317 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.960 3.088 4.975 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.109 4.255 4.236 1.00 0.00 C ATOM 0 H TRP A 46 -4.239 2.911 5.685 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.427 1.560 6.021 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.333 3.338 8.445 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.042 2.250 7.976 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.782 5.471 6.736 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.251 6.719 5.056 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.796 1.898 6.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.214 6.177 3.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.731 2.337 4.889 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.973 4.389 3.602 1.00 0.00 H new ATOM 696 N ASN A 47 -4.050 -0.181 7.255 1.00 0.00 N ATOM 697 CA ASN A 47 -4.456 -1.382 7.966 1.00 0.00 C ATOM 698 C ASN A 47 -4.151 -2.608 7.102 1.00 0.00 C ATOM 699 O ASN A 47 -5.040 -3.143 6.442 1.00 0.00 O ATOM 700 CB ASN A 47 -5.958 -1.370 8.256 1.00 0.00 C ATOM 701 CG ASN A 47 -6.229 -1.055 9.728 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.395 -1.254 10.596 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.439 -0.554 9.960 1.00 0.00 N ATOM 0 H ASN A 47 -4.445 -0.085 6.320 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.908 -1.418 8.907 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.448 -0.628 7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.389 -2.339 8.002 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.717 -0.311 10.911 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.089 -0.413 9.187 1.00 0.00 H new ATOM 710 N ILE A 48 -2.891 -3.017 7.135 1.00 0.00 N ATOM 711 CA ILE A 48 -2.458 -4.169 6.364 1.00 0.00 C ATOM 712 C ILE A 48 -3.540 -5.250 6.419 1.00 0.00 C ATOM 713 O ILE A 48 -3.957 -5.769 5.385 1.00 0.00 O ATOM 714 CB ILE A 48 -1.085 -4.648 6.840 1.00 0.00 C ATOM 715 CG1 ILE A 48 0.007 -3.645 6.464 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.781 -6.052 6.313 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.384 -4.140 6.910 1.00 0.00 C ATOM 0 H ILE A 48 -2.156 -2.571 7.684 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.329 -3.899 5.316 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.103 -4.710 7.928 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.005 -3.487 5.385 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.204 -2.681 6.927 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.201 -6.368 6.666 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.538 -6.748 6.674 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.788 -6.041 5.223 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.142 -3.408 6.630 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.390 -4.273 7.992 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.603 -5.092 6.426 1.00 0.00 H new ATOM 729 N GLU A 49 -3.963 -5.557 7.636 1.00 0.00 N ATOM 730 CA GLU A 49 -4.988 -6.567 7.840 1.00 0.00 C ATOM 731 C GLU A 49 -6.143 -6.356 6.859 1.00 0.00 C ATOM 732 O GLU A 49 -6.629 -7.309 6.252 1.00 0.00 O ATOM 733 CB GLU A 49 -5.487 -6.557 9.286 1.00 0.00 C ATOM 734 CG GLU A 49 -5.350 -7.941 9.923 1.00 0.00 C ATOM 735 CD GLU A 49 -6.440 -8.888 9.415 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.349 -9.274 8.229 1.00 0.00 O ATOM 737 OE2 GLU A 49 -7.338 -9.206 10.224 1.00 0.00 O ATOM 0 H GLU A 49 -3.615 -5.124 8.491 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.549 -7.546 7.649 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.920 -5.828 9.865 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.530 -6.242 9.312 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.368 -8.355 9.694 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.415 -7.854 11.008 1.00 0.00 H new ATOM 744 N ALA A 50 -6.549 -5.101 6.734 1.00 0.00 N ATOM 745 CA ALA A 50 -7.638 -4.752 5.837 1.00 0.00 C ATOM 746 C ALA A 50 -7.092 -4.592 4.417 1.00 0.00 C ATOM 747 O ALA A 50 -7.545 -5.268 3.494 1.00 0.00 O ATOM 748 CB ALA A 50 -8.330 -3.485 6.342 1.00 0.00 C ATOM 0 H ALA A 50 -6.143 -4.313 7.239 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.386 -5.545 5.815 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.147 -3.224 5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.726 -3.661 7.342 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.611 -2.666 6.375 1.00 0.00 H new ATOM 754 N ALA A 51 -6.126 -3.695 4.286 1.00 0.00 N ATOM 755 CA ALA A 51 -5.514 -3.437 2.994 1.00 0.00 C ATOM 756 C ALA A 51 -5.280 -4.766 2.272 1.00 0.00 C ATOM 757 O ALA A 51 -5.608 -4.902 1.094 1.00 0.00 O ATOM 758 CB ALA A 51 -4.220 -2.645 3.191 1.00 0.00 C ATOM 0 H ALA A 51 -5.752 -3.138 5.054 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.173 -2.834 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.761 -2.451 2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.444 -1.698 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.532 -3.221 3.810 1.00 0.00 H new ATOM 764 N VAL A 52 -4.714 -5.711 3.008 1.00 0.00 N ATOM 765 CA VAL A 52 -4.432 -7.024 2.452 1.00 0.00 C ATOM 766 C VAL A 52 -5.708 -7.592 1.826 1.00 0.00 C ATOM 767 O VAL A 52 -5.676 -8.123 0.717 1.00 0.00 O ATOM 768 CB VAL A 52 -3.839 -7.932 3.531 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.950 -9.404 3.129 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.387 -7.553 3.829 1.00 0.00 C ATOM 0 H VAL A 52 -4.443 -5.594 3.984 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.686 -6.953 1.661 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.416 -7.789 4.444 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.521 -10.029 3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.999 -9.665 2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.409 -9.569 2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.989 -8.214 4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.791 -7.653 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.345 -6.521 4.179 1.00 0.00 H new ATOM 780 N GLN A 53 -6.800 -7.462 2.565 1.00 0.00 N ATOM 781 CA GLN A 53 -8.083 -7.956 2.096 1.00 0.00 C ATOM 782 C GLN A 53 -8.512 -7.206 0.833 1.00 0.00 C ATOM 783 O GLN A 53 -8.575 -7.789 -0.248 1.00 0.00 O ATOM 784 CB GLN A 53 -9.147 -7.841 3.190 1.00 0.00 C ATOM 785 CG GLN A 53 -8.830 -8.770 4.363 1.00 0.00 C ATOM 786 CD GLN A 53 -8.647 -10.212 3.887 1.00 0.00 C ATOM 787 OE1 GLN A 53 -7.545 -10.730 3.801 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.784 -10.830 3.584 1.00 0.00 N ATOM 0 H GLN A 53 -6.823 -7.022 3.485 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.975 -9.012 1.848 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.202 -6.811 3.542 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.125 -8.090 2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.924 -8.431 4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.636 -8.725 5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.673 -10.338 3.679 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.768 -11.796 3.257 1.00 0.00 H new