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= -0.327 F(o=-1.6,f=-0.33) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 GLN : amide:sc= -5.07! C(o=-11!,f=-15!) USER MOD Set 2.2: A 34 MET CE :methyl 134:sc= -5.78! (180deg=0) USER MOD Single : A 15 THR OG1 : rot -32:sc= 0.0681 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -7.41! C(o=-7.4!,f=-7.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.5!) USER MOD Single : A 29 THR OG1 : rot -88:sc= -0.263 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.991 K(o=-0.99,f=-4.5!) USER MOD Single : A 37 CYS SG : rot -73:sc= -0.803 USER MOD Single : A 43 GLN : amide:sc=-0.00254 X(o=-0.0025,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -6.06! C(o=-6.1!,f=-7.1!) USER MOD Single : A 45 ASN : amide:sc= -5.18! C(o=-5.2!,f=-9.1!) USER MOD Single : A 47 ASN : amide:sc= -0.0986 K(o=-0.099,f=-0.64) USER MOD Single : A 53 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.135 8.544 7.521 1.00 0.00 N ATOM 176 CA THR A 15 6.898 8.287 8.730 1.00 0.00 C ATOM 177 C THR A 15 7.439 6.856 8.725 1.00 0.00 C ATOM 178 O THR A 15 6.915 5.993 8.023 1.00 0.00 O ATOM 179 CB THR A 15 6.000 8.593 9.930 1.00 0.00 C ATOM 180 OG1 THR A 15 4.866 7.752 9.739 1.00 0.00 O ATOM 181 CG2 THR A 15 5.425 10.010 9.885 1.00 0.00 C ATOM 0 HA THR A 15 7.775 8.932 8.789 1.00 0.00 H new ATOM 0 HB THR A 15 6.568 8.461 10.851 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.703 7.635 8.780 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.795 10.175 10.759 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.240 10.734 9.883 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.829 10.132 8.980 1.00 0.00 H new ATOM 189 N GLN A 16 8.481 6.648 9.517 1.00 0.00 N ATOM 190 CA GLN A 16 9.098 5.336 9.613 1.00 0.00 C ATOM 191 C GLN A 16 8.029 4.260 9.815 1.00 0.00 C ATOM 192 O GLN A 16 7.954 3.303 9.046 1.00 0.00 O ATOM 193 CB GLN A 16 10.133 5.298 10.739 1.00 0.00 C ATOM 194 CG GLN A 16 11.501 5.772 10.242 1.00 0.00 C ATOM 195 CD GLN A 16 12.529 5.763 11.375 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.845 6.781 11.969 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.031 4.561 11.641 1.00 0.00 N ATOM 0 H GLN A 16 8.913 7.366 10.098 1.00 0.00 H new ATOM 0 HA GLN A 16 9.619 5.132 8.678 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.802 5.930 11.563 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.215 4.283 11.128 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.841 5.127 9.432 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.414 6.778 9.833 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.723 3.750 11.105 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.724 4.450 12.381 1.00 0.00 H new ATOM 206 N GLU A 17 7.229 4.453 10.853 1.00 0.00 N ATOM 207 CA GLU A 17 6.168 3.511 11.166 1.00 0.00 C ATOM 208 C GLU A 17 5.377 3.164 9.903 1.00 0.00 C ATOM 209 O GLU A 17 5.340 2.007 9.488 1.00 0.00 O ATOM 210 CB GLU A 17 5.247 4.064 12.255 1.00 0.00 C ATOM 211 CG GLU A 17 5.010 3.025 13.353 1.00 0.00 C ATOM 212 CD GLU A 17 3.526 2.671 13.462 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.799 3.463 14.101 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.151 1.617 12.904 1.00 0.00 O ATOM 0 H GLU A 17 7.294 5.248 11.488 1.00 0.00 H new ATOM 0 HA GLU A 17 6.622 2.597 11.550 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.688 4.962 12.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.294 4.358 11.815 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.587 2.126 13.138 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.366 3.412 14.308 1.00 0.00 H new ATOM 221 N GLN A 18 4.765 4.188 9.327 1.00 0.00 N ATOM 222 CA GLN A 18 3.977 4.006 8.120 1.00 0.00 C ATOM 223 C GLN A 18 4.802 3.286 7.051 1.00 0.00 C ATOM 224 O GLN A 18 4.427 2.207 6.595 1.00 0.00 O ATOM 225 CB GLN A 18 3.455 5.346 7.598 1.00 0.00 C ATOM 226 CG GLN A 18 2.449 5.960 8.574 1.00 0.00 C ATOM 227 CD GLN A 18 1.047 6.001 7.963 1.00 0.00 C ATOM 228 OE1 GLN A 18 0.161 5.246 8.327 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.896 6.923 7.016 1.00 0.00 N ATOM 0 H GLN A 18 4.799 5.147 9.674 1.00 0.00 H new ATOM 0 HA GLN A 18 3.114 3.387 8.364 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.289 6.032 7.450 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.983 5.203 6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.431 5.379 9.496 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.764 6.969 8.839 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.680 7.523 6.759 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.003 7.030 6.547 1.00 0.00 H new ATOM 238 N THR A 19 5.910 3.912 6.683 1.00 0.00 N ATOM 239 CA THR A 19 6.791 3.344 5.677 1.00 0.00 C ATOM 240 C THR A 19 6.939 1.835 5.887 1.00 0.00 C ATOM 241 O THR A 19 6.545 1.044 5.031 1.00 0.00 O ATOM 242 CB THR A 19 8.121 4.098 5.733 1.00 0.00 C ATOM 243 OG1 THR A 19 7.860 5.316 5.041 1.00 0.00 O ATOM 244 CG2 THR A 19 9.213 3.423 4.900 1.00 0.00 C ATOM 0 H THR A 19 6.218 4.807 7.063 1.00 0.00 H new ATOM 0 HA THR A 19 6.375 3.462 4.676 1.00 0.00 H new ATOM 0 HB THR A 19 8.450 4.175 6.769 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.670 5.867 5.032 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.136 3.999 4.975 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.384 2.413 5.274 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.898 3.375 3.858 1.00 0.00 H new ATOM 252 N GLU A 20 7.507 1.482 7.030 1.00 0.00 N ATOM 253 CA GLU A 20 7.711 0.083 7.364 1.00 0.00 C ATOM 254 C GLU A 20 6.484 -0.741 6.969 1.00 0.00 C ATOM 255 O GLU A 20 6.593 -1.693 6.198 1.00 0.00 O ATOM 256 CB GLU A 20 8.030 -0.086 8.850 1.00 0.00 C ATOM 257 CG GLU A 20 9.381 -0.777 9.046 1.00 0.00 C ATOM 258 CD GLU A 20 9.848 -0.667 10.499 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.307 -1.430 11.329 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.735 0.178 10.748 1.00 0.00 O ATOM 0 H GLU A 20 7.833 2.141 7.737 1.00 0.00 H new ATOM 0 HA GLU A 20 8.568 -0.284 6.799 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.043 0.890 9.336 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.245 -0.671 9.330 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.301 -1.827 8.765 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.123 -0.326 8.387 1.00 0.00 H new ATOM 267 N LYS A 21 5.344 -0.346 7.517 1.00 0.00 N ATOM 268 CA LYS A 21 4.098 -1.036 7.232 1.00 0.00 C ATOM 269 C LYS A 21 3.998 -1.299 5.728 1.00 0.00 C ATOM 270 O LYS A 21 3.719 -2.421 5.308 1.00 0.00 O ATOM 271 CB LYS A 21 2.911 -0.255 7.800 1.00 0.00 C ATOM 272 CG LYS A 21 2.297 -0.984 8.997 1.00 0.00 C ATOM 273 CD LYS A 21 0.832 -0.586 9.188 1.00 0.00 C ATOM 274 CE LYS A 21 0.118 -1.559 10.129 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.272 -0.875 11.383 1.00 0.00 N ATOM 0 H LYS A 21 5.258 0.443 8.157 1.00 0.00 H new ATOM 0 HA LYS A 21 4.078 -2.007 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.237 0.740 8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.156 -0.120 7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.368 -2.061 8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.862 -0.750 9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.776 0.424 9.593 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.327 -0.571 8.222 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.767 -1.965 9.639 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.772 -2.401 10.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.755 -1.549 12.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.578 -0.509 11.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.913 -0.086 11.163 1.00 0.00 H new ATOM 289 N LEU A 22 4.231 -0.246 4.959 1.00 0.00 N ATOM 290 CA LEU A 22 4.171 -0.349 3.511 1.00 0.00 C ATOM 291 C LEU A 22 5.008 -1.545 3.054 1.00 0.00 C ATOM 292 O LEU A 22 4.497 -2.449 2.394 1.00 0.00 O ATOM 293 CB LEU A 22 4.583 0.974 2.862 1.00 0.00 C ATOM 294 CG LEU A 22 3.511 1.672 2.023 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.049 2.968 1.414 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.946 0.729 0.959 1.00 0.00 C ATOM 0 H LEU A 22 4.462 0.683 5.311 1.00 0.00 H new ATOM 0 HA LEU A 22 3.147 -0.532 3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.903 1.658 3.649 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.450 0.790 2.228 1.00 0.00 H new ATOM 0 HG LEU A 22 2.686 1.944 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.267 3.444 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.362 3.642 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.902 2.743 0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.186 1.251 0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.749 0.403 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.500 -0.140 1.443 1.00 0.00 H new ATOM 308 N LEU A 23 6.280 -1.512 3.422 1.00 0.00 N ATOM 309 CA LEU A 23 7.193 -2.583 3.058 1.00 0.00 C ATOM 310 C LEU A 23 6.488 -3.929 3.233 1.00 0.00 C ATOM 311 O LEU A 23 6.369 -4.699 2.281 1.00 0.00 O ATOM 312 CB LEU A 23 8.498 -2.465 3.847 1.00 0.00 C ATOM 313 CG LEU A 23 9.026 -1.045 4.064 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.460 -1.068 4.596 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.902 -0.214 2.785 1.00 0.00 C ATOM 0 H LEU A 23 6.701 -0.761 3.969 1.00 0.00 H new ATOM 0 HA LEU A 23 7.474 -2.504 2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.353 -2.930 4.822 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.265 -3.041 3.330 1.00 0.00 H new ATOM 0 HG LEU A 23 8.410 -0.563 4.823 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.811 -0.046 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.487 -1.599 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.106 -1.575 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.284 0.791 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.479 -0.684 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.855 -0.156 2.489 1.00 0.00 H new ATOM 327 N GLN A 24 6.040 -4.173 4.456 1.00 0.00 N ATOM 328 CA GLN A 24 5.350 -5.413 4.767 1.00 0.00 C ATOM 329 C GLN A 24 4.305 -5.723 3.693 1.00 0.00 C ATOM 330 O GLN A 24 4.462 -6.669 2.923 1.00 0.00 O ATOM 331 CB GLN A 24 4.708 -5.350 6.155 1.00 0.00 C ATOM 332 CG GLN A 24 5.394 -6.320 7.119 1.00 0.00 C ATOM 333 CD GLN A 24 4.393 -6.888 8.129 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.204 -6.622 8.079 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.940 -7.683 9.044 1.00 0.00 N ATOM 0 H GLN A 24 6.142 -3.533 5.243 1.00 0.00 H new ATOM 0 HA GLN A 24 6.082 -6.221 4.778 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.776 -4.335 6.545 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.648 -5.593 6.081 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.851 -7.134 6.557 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.197 -5.807 7.647 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.944 -7.864 9.028 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.356 -8.112 9.762 1.00 0.00 H new ATOM 344 N PHE A 25 3.260 -4.908 3.677 1.00 0.00 N ATOM 345 CA PHE A 25 2.190 -5.083 2.710 1.00 0.00 C ATOM 346 C PHE A 25 2.751 -5.353 1.313 1.00 0.00 C ATOM 347 O PHE A 25 2.453 -6.382 0.709 1.00 0.00 O ATOM 348 CB PHE A 25 1.393 -3.777 2.683 1.00 0.00 C ATOM 349 CG PHE A 25 0.189 -3.802 1.739 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.943 -4.464 2.099 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.251 -3.162 0.541 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.061 -4.487 1.223 1.00 0.00 C ATOM 353 CE2 PHE A 25 -0.866 -3.185 -0.335 1.00 0.00 C ATOM 354 CZ PHE A 25 -1.999 -3.847 0.025 1.00 0.00 C ATOM 0 H PHE A 25 3.132 -4.125 4.318 1.00 0.00 H new ATOM 0 HA PHE A 25 1.569 -5.933 2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.046 -3.554 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.057 -2.964 2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.992 -4.972 3.051 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.150 -2.636 0.256 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.960 -5.013 1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.816 -2.677 -1.287 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.849 -3.864 -0.641 1.00 0.00 H new ATOM 364 N GLN A 26 3.553 -4.411 0.840 1.00 0.00 N ATOM 365 CA GLN A 26 4.159 -4.534 -0.475 1.00 0.00 C ATOM 366 C GLN A 26 4.692 -5.953 -0.683 1.00 0.00 C ATOM 367 O GLN A 26 4.154 -6.710 -1.490 1.00 0.00 O ATOM 368 CB GLN A 26 5.269 -3.498 -0.667 1.00 0.00 C ATOM 369 CG GLN A 26 5.595 -3.313 -2.150 1.00 0.00 C ATOM 370 CD GLN A 26 6.860 -2.473 -2.333 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.705 -2.378 -1.457 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.944 -1.870 -3.515 1.00 0.00 N ATOM 0 H GLN A 26 3.798 -3.559 1.344 1.00 0.00 H new ATOM 0 HA GLN A 26 3.393 -4.340 -1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.960 -2.545 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.164 -3.815 -0.131 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.730 -4.287 -2.621 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.757 -2.829 -2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.201 -1.992 -4.203 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.751 -1.286 -3.733 1.00 0.00 H new ATOM 381 N ASP A 27 5.743 -6.271 0.059 1.00 0.00 N ATOM 382 CA ASP A 27 6.354 -7.586 -0.034 1.00 0.00 C ATOM 383 C ASP A 27 5.257 -8.649 -0.116 1.00 0.00 C ATOM 384 O ASP A 27 5.297 -9.521 -0.983 1.00 0.00 O ATOM 385 CB ASP A 27 7.210 -7.884 1.200 1.00 0.00 C ATOM 386 CG ASP A 27 8.444 -8.749 0.937 1.00 0.00 C ATOM 387 OD1 ASP A 27 9.310 -8.284 0.165 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.493 -9.857 1.514 1.00 0.00 O ATOM 0 H ASP A 27 6.187 -5.641 0.727 1.00 0.00 H new ATOM 0 HA ASP A 27 6.984 -7.603 -0.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.534 -6.939 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.588 -8.382 1.944 1.00 0.00 H new ATOM 393 N LEU A 28 4.304 -8.542 0.797 1.00 0.00 N ATOM 394 CA LEU A 28 3.198 -9.484 0.838 1.00 0.00 C ATOM 395 C LEU A 28 2.452 -9.447 -0.498 1.00 0.00 C ATOM 396 O LEU A 28 2.450 -10.429 -1.238 1.00 0.00 O ATOM 397 CB LEU A 28 2.304 -9.208 2.049 1.00 0.00 C ATOM 398 CG LEU A 28 2.920 -9.502 3.418 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.578 -8.399 4.422 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.501 -10.885 3.922 1.00 0.00 C ATOM 0 H LEU A 28 4.274 -7.818 1.514 1.00 0.00 H new ATOM 0 HA LEU A 28 3.568 -10.501 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.006 -8.160 2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.395 -9.800 1.947 1.00 0.00 H new ATOM 0 HG LEU A 28 4.004 -9.513 3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.028 -8.633 5.387 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.966 -7.446 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.496 -8.331 4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.952 -11.069 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.415 -10.926 4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.836 -11.646 3.217 1.00 0.00 H new ATOM 412 N THR A 29 1.838 -8.304 -0.765 1.00 0.00 N ATOM 413 CA THR A 29 1.091 -8.126 -1.998 1.00 0.00 C ATOM 414 C THR A 29 1.963 -8.477 -3.205 1.00 0.00 C ATOM 415 O THR A 29 1.760 -9.510 -3.843 1.00 0.00 O ATOM 416 CB THR A 29 0.562 -6.691 -2.028 1.00 0.00 C ATOM 417 OG1 THR A 29 1.665 -5.905 -1.586 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.519 -6.443 -0.973 1.00 0.00 C ATOM 0 H THR A 29 1.843 -7.492 -0.148 1.00 0.00 H new ATOM 0 HA THR A 29 0.238 -8.803 -2.045 1.00 0.00 H new ATOM 0 HB THR A 29 0.160 -6.473 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.650 -5.841 -0.608 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.860 -5.410 -1.037 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.360 -7.114 -1.149 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.108 -6.628 0.019 1.00 0.00 H new ATOM 426 N GLY A 30 2.915 -7.598 -3.483 1.00 0.00 N ATOM 427 CA GLY A 30 3.819 -7.803 -4.602 1.00 0.00 C ATOM 428 C GLY A 30 3.721 -6.650 -5.603 1.00 0.00 C ATOM 429 O GLY A 30 4.376 -6.669 -6.644 1.00 0.00 O ATOM 0 H GLY A 30 3.080 -6.742 -2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.843 -7.887 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.580 -8.743 -5.100 1.00 0.00 H new ATOM 433 N ILE A 31 2.898 -5.672 -5.253 1.00 0.00 N ATOM 434 CA ILE A 31 2.706 -4.513 -6.107 1.00 0.00 C ATOM 435 C ILE A 31 4.034 -3.765 -6.251 1.00 0.00 C ATOM 436 O ILE A 31 4.869 -3.798 -5.349 1.00 0.00 O ATOM 437 CB ILE A 31 1.564 -3.642 -5.581 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.286 -4.464 -5.400 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.341 -2.426 -6.482 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.633 -3.826 -4.357 1.00 0.00 C ATOM 0 H ILE A 31 2.356 -5.659 -4.389 1.00 0.00 H new ATOM 0 HA ILE A 31 2.404 -4.823 -7.107 1.00 0.00 H new ATOM 0 HB ILE A 31 1.847 -3.266 -4.598 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.238 -4.542 -6.352 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.542 -5.478 -5.093 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.524 -1.824 -6.085 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.250 -1.826 -6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.090 -2.760 -7.489 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.534 -4.430 -4.248 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.114 -3.771 -3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.907 -2.821 -4.679 1.00 0.00 H new ATOM 452 N GLU A 32 4.186 -3.110 -7.392 1.00 0.00 N ATOM 453 CA GLU A 32 5.398 -2.355 -7.666 1.00 0.00 C ATOM 454 C GLU A 32 5.184 -0.874 -7.347 1.00 0.00 C ATOM 455 O GLU A 32 5.947 -0.283 -6.585 1.00 0.00 O ATOM 456 CB GLU A 32 5.846 -2.546 -9.116 1.00 0.00 C ATOM 457 CG GLU A 32 6.810 -1.436 -9.542 1.00 0.00 C ATOM 458 CD GLU A 32 7.309 -1.662 -10.970 1.00 0.00 C ATOM 459 OE1 GLU A 32 8.173 -2.550 -11.136 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.816 -0.940 -11.864 1.00 0.00 O ATOM 0 H GLU A 32 3.491 -3.086 -8.138 1.00 0.00 H new ATOM 0 HA GLU A 32 6.193 -2.733 -7.023 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.331 -3.516 -9.226 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.976 -2.549 -9.772 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.310 -0.470 -9.476 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.658 -1.403 -8.858 1.00 0.00 H new ATOM 467 N SER A 33 4.142 -0.317 -7.948 1.00 0.00 N ATOM 468 CA SER A 33 3.818 1.084 -7.738 1.00 0.00 C ATOM 469 C SER A 33 3.384 1.309 -6.288 1.00 0.00 C ATOM 470 O SER A 33 2.213 1.142 -5.954 1.00 0.00 O ATOM 471 CB SER A 33 2.720 1.545 -8.698 1.00 0.00 C ATOM 472 OG SER A 33 3.255 2.040 -9.923 1.00 0.00 O ATOM 0 H SER A 33 3.512 -0.811 -8.580 1.00 0.00 H new ATOM 0 HA SER A 33 4.711 1.676 -7.939 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.048 0.713 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.125 2.324 -8.221 1.00 0.00 H new ATOM 0 HG SER A 33 2.522 2.323 -10.509 1.00 0.00 H new ATOM 478 N MET A 34 4.353 1.685 -5.466 1.00 0.00 N ATOM 479 CA MET A 34 4.086 1.935 -4.060 1.00 0.00 C ATOM 480 C MET A 34 2.728 2.616 -3.872 1.00 0.00 C ATOM 481 O MET A 34 1.965 2.251 -2.979 1.00 0.00 O ATOM 482 CB MET A 34 5.188 2.825 -3.481 1.00 0.00 C ATOM 483 CG MET A 34 6.208 1.995 -2.699 1.00 0.00 C ATOM 484 SD MET A 34 5.524 1.512 -1.123 1.00 0.00 S ATOM 485 CE MET A 34 6.416 -0.010 -0.851 1.00 0.00 C ATOM 0 H MET A 34 5.324 1.822 -5.747 1.00 0.00 H new ATOM 0 HA MET A 34 4.067 0.979 -3.538 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.690 3.359 -4.287 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.747 3.577 -2.827 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.484 1.109 -3.272 1.00 0.00 H new ATOM 0 HG3 MET A 34 7.120 2.573 -2.547 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.791 -0.034 0.172 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.749 -0.857 -1.013 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.253 -0.070 -1.546 1.00 0.00 H new ATOM 495 N ASP A 35 2.469 3.593 -4.729 1.00 0.00 N ATOM 496 CA ASP A 35 1.217 4.328 -4.669 1.00 0.00 C ATOM 497 C ASP A 35 0.056 3.339 -4.543 1.00 0.00 C ATOM 498 O ASP A 35 -0.760 3.447 -3.628 1.00 0.00 O ATOM 499 CB ASP A 35 1.000 5.152 -5.939 1.00 0.00 C ATOM 500 CG ASP A 35 1.583 6.566 -5.900 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.144 6.920 -4.840 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.454 7.262 -6.930 1.00 0.00 O ATOM 0 H ASP A 35 3.105 3.892 -5.468 1.00 0.00 H new ATOM 0 HA ASP A 35 1.259 4.996 -3.809 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.440 4.617 -6.781 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.071 5.222 -6.130 1.00 0.00 H new ATOM 507 N GLN A 36 0.018 2.399 -5.475 1.00 0.00 N ATOM 508 CA GLN A 36 -1.030 1.392 -5.480 1.00 0.00 C ATOM 509 C GLN A 36 -1.161 0.755 -4.094 1.00 0.00 C ATOM 510 O GLN A 36 -2.264 0.433 -3.657 1.00 0.00 O ATOM 511 CB GLN A 36 -0.765 0.330 -6.548 1.00 0.00 C ATOM 512 CG GLN A 36 -1.570 0.616 -7.818 1.00 0.00 C ATOM 513 CD GLN A 36 -1.079 -0.243 -8.984 1.00 0.00 C ATOM 514 OE1 GLN A 36 0.045 -0.126 -9.446 1.00 0.00 O ATOM 515 NE2 GLN A 36 -1.980 -1.112 -9.433 1.00 0.00 N ATOM 0 H GLN A 36 0.696 2.313 -6.232 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.974 1.879 -5.725 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.299 0.305 -6.785 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.028 -0.654 -6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.626 0.418 -7.635 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.484 1.671 -8.078 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.903 -1.159 -9.001 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.748 -1.732 -10.209 1.00 0.00 H new ATOM 524 N CYS A 37 -0.019 0.593 -3.443 1.00 0.00 N ATOM 525 CA CYS A 37 0.008 0.001 -2.116 1.00 0.00 C ATOM 526 C CYS A 37 -0.566 1.015 -1.125 1.00 0.00 C ATOM 527 O CYS A 37 -1.683 0.847 -0.637 1.00 0.00 O ATOM 528 CB CYS A 37 1.419 -0.444 -1.724 1.00 0.00 C ATOM 529 SG CYS A 37 1.696 -2.176 -2.244 1.00 0.00 S ATOM 0 H CYS A 37 0.894 0.861 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.603 -0.901 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.158 0.207 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.551 -0.354 -0.646 1.00 0.00 H new ATOM 0 HG CYS A 37 1.031 -2.975 -1.463 1.00 0.00 H new ATOM 535 N ARG A 38 0.222 2.046 -0.858 1.00 0.00 N ATOM 536 CA ARG A 38 -0.194 3.087 0.066 1.00 0.00 C ATOM 537 C ARG A 38 -1.684 3.389 -0.111 1.00 0.00 C ATOM 538 O ARG A 38 -2.359 3.778 0.840 1.00 0.00 O ATOM 539 CB ARG A 38 0.609 4.371 -0.153 1.00 0.00 C ATOM 540 CG ARG A 38 0.462 5.320 1.038 1.00 0.00 C ATOM 541 CD ARG A 38 0.873 6.744 0.659 1.00 0.00 C ATOM 542 NE ARG A 38 0.023 7.723 1.373 1.00 0.00 N ATOM 543 CZ ARG A 38 -0.191 8.978 0.954 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.381 9.414 -0.176 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.977 9.797 1.666 1.00 0.00 N ATOM 0 H ARG A 38 1.147 2.183 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.010 2.725 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.661 4.126 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.268 4.867 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.571 5.316 1.385 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.078 4.968 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.921 6.908 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.778 6.884 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.428 7.424 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.980 8.791 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.218 10.369 -0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.412 9.465 2.527 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.140 10.752 1.347 1.00 0.00 H new ATOM 559 N HIS A 39 -2.152 3.198 -1.336 1.00 0.00 N ATOM 560 CA HIS A 39 -3.549 3.445 -1.649 1.00 0.00 C ATOM 561 C HIS A 39 -4.433 2.489 -0.844 1.00 0.00 C ATOM 562 O HIS A 39 -5.178 2.919 0.035 1.00 0.00 O ATOM 563 CB HIS A 39 -3.793 3.349 -3.157 1.00 0.00 C ATOM 564 CG HIS A 39 -5.246 3.191 -3.535 1.00 0.00 C ATOM 565 ND1 HIS A 39 -6.096 2.135 -3.388 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.977 4.198 -4.142 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.281 2.478 -3.877 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.209 3.756 -4.345 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.589 2.875 -2.123 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.815 4.462 -1.360 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.399 4.245 -3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.231 2.503 -3.552 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.606 5.177 -4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.158 1.848 -3.900 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.970 4.280 -4.776 1.00 0.00 H new ATOM 576 N THR A 40 -4.319 1.211 -1.174 1.00 0.00 N ATOM 577 CA THR A 40 -5.098 0.191 -0.493 1.00 0.00 C ATOM 578 C THR A 40 -4.964 0.341 1.024 1.00 0.00 C ATOM 579 O THR A 40 -5.849 -0.069 1.773 1.00 0.00 O ATOM 580 CB THR A 40 -4.644 -1.175 -1.010 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.459 -1.400 -2.157 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.016 -2.315 -0.060 1.00 0.00 C ATOM 0 H THR A 40 -3.699 0.859 -1.904 1.00 0.00 H new ATOM 0 HA THR A 40 -6.162 0.299 -0.706 1.00 0.00 H new ATOM 0 HB THR A 40 -3.564 -1.165 -1.160 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.230 -2.265 -2.557 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.671 -3.262 -0.475 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.544 -2.150 0.909 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.098 -2.347 0.064 1.00 0.00 H new ATOM 590 N LEU A 41 -3.849 0.931 1.432 1.00 0.00 N ATOM 591 CA LEU A 41 -3.588 1.140 2.845 1.00 0.00 C ATOM 592 C LEU A 41 -4.317 2.401 3.313 1.00 0.00 C ATOM 593 O LEU A 41 -5.275 2.319 4.081 1.00 0.00 O ATOM 594 CB LEU A 41 -2.081 1.166 3.113 1.00 0.00 C ATOM 595 CG LEU A 41 -1.411 -0.195 3.305 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.100 -0.098 3.084 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.752 -0.786 4.674 1.00 0.00 C ATOM 0 H LEU A 41 -3.117 1.270 0.808 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.979 0.309 3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.593 1.675 2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.901 1.767 4.005 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.804 -0.878 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.552 -1.079 3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.298 0.249 2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.528 0.606 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.263 -1.754 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.405 -0.112 5.458 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.831 -0.913 4.757 1.00 0.00 H new ATOM 609 N GLU A 42 -3.837 3.538 2.831 1.00 0.00 N ATOM 610 CA GLU A 42 -4.432 4.814 3.190 1.00 0.00 C ATOM 611 C GLU A 42 -5.955 4.686 3.269 1.00 0.00 C ATOM 612 O GLU A 42 -6.570 5.136 4.235 1.00 0.00 O ATOM 613 CB GLU A 42 -4.025 5.907 2.200 1.00 0.00 C ATOM 614 CG GLU A 42 -2.858 6.733 2.746 1.00 0.00 C ATOM 615 CD GLU A 42 -3.346 7.764 3.765 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.169 8.614 3.363 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.884 7.679 4.924 1.00 0.00 O ATOM 0 H GLU A 42 -3.042 3.602 2.195 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.059 5.103 4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.742 5.455 1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.876 6.559 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.127 6.073 3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.351 7.240 1.925 1.00 0.00 H new ATOM 624 N GLN A 43 -6.519 4.070 2.241 1.00 0.00 N ATOM 625 CA GLN A 43 -7.958 3.877 2.182 1.00 0.00 C ATOM 626 C GLN A 43 -8.465 3.258 3.486 1.00 0.00 C ATOM 627 O GLN A 43 -9.232 3.883 4.217 1.00 0.00 O ATOM 628 CB GLN A 43 -8.347 3.016 0.979 1.00 0.00 C ATOM 629 CG GLN A 43 -8.861 3.882 -0.173 1.00 0.00 C ATOM 630 CD GLN A 43 -10.389 3.859 -0.238 1.00 0.00 C ATOM 631 OE1 GLN A 43 -11.080 4.429 0.590 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.876 3.170 -1.266 1.00 0.00 N ATOM 0 H GLN A 43 -6.006 3.698 1.442 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.430 4.851 2.058 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.485 2.438 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.116 2.301 1.272 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.515 4.907 -0.044 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.448 3.522 -1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.241 2.717 -1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.885 3.095 -1.398 1.00 0.00 H new ATOM 641 N HIS A 44 -8.016 2.038 3.738 1.00 0.00 N ATOM 642 CA HIS A 44 -8.414 1.327 4.942 1.00 0.00 C ATOM 643 C HIS A 44 -7.821 2.024 6.168 1.00 0.00 C ATOM 644 O HIS A 44 -8.169 1.695 7.302 1.00 0.00 O ATOM 645 CB HIS A 44 -8.026 -0.150 4.854 1.00 0.00 C ATOM 646 CG HIS A 44 -9.173 -1.066 4.499 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.134 -1.454 5.416 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.503 -1.666 3.319 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.998 -2.251 4.805 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.605 -2.382 3.505 1.00 0.00 N ATOM 0 H HIS A 44 -7.380 1.523 3.129 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.499 1.352 5.042 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.239 -0.265 4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.607 -0.463 5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.959 -1.574 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.862 -2.716 5.257 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.080 -2.938 2.794 1.00 0.00 H new ATOM 658 N ASN A 45 -6.937 2.973 5.901 1.00 0.00 N ATOM 659 CA ASN A 45 -6.293 3.719 6.968 1.00 0.00 C ATOM 660 C ASN A 45 -5.063 2.948 7.453 1.00 0.00 C ATOM 661 O ASN A 45 -4.977 2.580 8.623 1.00 0.00 O ATOM 662 CB ASN A 45 -7.236 3.900 8.160 1.00 0.00 C ATOM 663 CG ASN A 45 -8.660 4.205 7.690 1.00 0.00 C ATOM 664 OD1 ASN A 45 -8.906 4.525 6.539 1.00 0.00 O ATOM 665 ND2 ASN A 45 -9.580 4.088 8.643 1.00 0.00 N ATOM 0 H ASN A 45 -6.651 3.243 4.960 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.015 4.697 6.575 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.236 2.996 8.769 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.876 4.711 8.793 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.561 4.270 8.430 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.305 3.816 9.587 1.00 0.00 H new ATOM 672 N TRP A 46 -4.141 2.727 6.527 1.00 0.00 N ATOM 673 CA TRP A 46 -2.919 2.007 6.845 1.00 0.00 C ATOM 674 C TRP A 46 -3.292 0.800 7.708 1.00 0.00 C ATOM 675 O TRP A 46 -2.873 0.703 8.860 1.00 0.00 O ATOM 676 CB TRP A 46 -1.898 2.929 7.515 1.00 0.00 C ATOM 677 CG TRP A 46 -1.344 4.017 6.594 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.885 5.209 6.306 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.109 3.966 5.849 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.093 5.926 5.432 1.00 0.00 N ATOM 681 CE2 TRP A 46 0.021 5.146 5.145 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.866 2.956 5.771 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.112 5.427 4.314 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.950 3.252 4.936 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.096 4.435 4.221 1.00 0.00 C ATOM 0 H TRP A 46 -4.216 3.034 5.557 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.435 1.649 5.937 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.363 3.402 8.380 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.070 2.327 7.888 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.823 5.564 6.707 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.289 6.857 5.064 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.785 2.025 6.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.191 6.359 3.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.728 2.509 4.841 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.964 4.588 3.597 1.00 0.00 H new ATOM 696 N ASN A 47 -4.077 -0.089 7.117 1.00 0.00 N ATOM 697 CA ASN A 47 -4.511 -1.286 7.818 1.00 0.00 C ATOM 698 C ASN A 47 -4.192 -2.515 6.965 1.00 0.00 C ATOM 699 O ASN A 47 -5.076 -3.069 6.312 1.00 0.00 O ATOM 700 CB ASN A 47 -6.020 -1.261 8.066 1.00 0.00 C ATOM 701 CG ASN A 47 -6.329 -0.994 9.541 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.571 -0.360 10.255 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.482 -1.512 9.954 1.00 0.00 N ATOM 0 H ASN A 47 -4.424 -0.005 6.161 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.989 -1.326 8.774 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.481 -0.490 7.449 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.457 -2.213 7.766 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.779 -1.389 10.922 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.070 -2.033 9.303 1.00 0.00 H new ATOM 710 N ILE A 48 -2.927 -2.907 6.997 1.00 0.00 N ATOM 711 CA ILE A 48 -2.481 -4.060 6.235 1.00 0.00 C ATOM 712 C ILE A 48 -3.524 -5.174 6.346 1.00 0.00 C ATOM 713 O ILE A 48 -3.916 -5.765 5.341 1.00 0.00 O ATOM 714 CB ILE A 48 -1.079 -4.485 6.676 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.046 -3.409 6.332 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.706 -5.846 6.086 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.370 -3.879 6.671 1.00 0.00 C ATOM 0 H ILE A 48 -2.196 -2.446 7.539 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.395 -3.807 5.178 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.082 -4.595 7.760 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.108 -3.166 5.271 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.271 -2.495 6.882 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.295 -6.123 6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.420 -6.597 6.424 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.727 -5.789 4.998 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.084 -3.096 6.417 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.435 -4.098 7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.601 -4.779 6.101 1.00 0.00 H new ATOM 729 N GLU A 49 -3.944 -5.427 7.577 1.00 0.00 N ATOM 730 CA GLU A 49 -4.934 -6.460 7.832 1.00 0.00 C ATOM 731 C GLU A 49 -6.118 -6.307 6.875 1.00 0.00 C ATOM 732 O GLU A 49 -6.634 -7.297 6.358 1.00 0.00 O ATOM 733 CB GLU A 49 -5.398 -6.425 9.289 1.00 0.00 C ATOM 734 CG GLU A 49 -5.072 -7.741 10.000 1.00 0.00 C ATOM 735 CD GLU A 49 -6.265 -8.698 9.955 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.243 -8.420 10.683 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.172 -9.686 9.195 1.00 0.00 O ATOM 0 H GLU A 49 -3.617 -4.935 8.408 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.473 -7.432 7.655 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.915 -5.597 9.808 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.472 -6.243 9.328 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.208 -8.209 9.529 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.800 -7.541 11.036 1.00 0.00 H new ATOM 744 N ALA A 50 -6.515 -5.060 6.670 1.00 0.00 N ATOM 745 CA ALA A 50 -7.629 -4.766 5.785 1.00 0.00 C ATOM 746 C ALA A 50 -7.115 -4.638 4.349 1.00 0.00 C ATOM 747 O ALA A 50 -7.600 -5.322 3.449 1.00 0.00 O ATOM 748 CB ALA A 50 -8.342 -3.499 6.264 1.00 0.00 C ATOM 0 H ALA A 50 -6.085 -4.242 7.101 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.357 -5.577 5.803 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.178 -3.279 5.600 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.714 -3.652 7.277 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.643 -2.663 6.257 1.00 0.00 H new ATOM 754 N ALA A 51 -6.139 -3.757 4.181 1.00 0.00 N ATOM 755 CA ALA A 51 -5.554 -3.531 2.870 1.00 0.00 C ATOM 756 C ALA A 51 -5.259 -4.879 2.209 1.00 0.00 C ATOM 757 O ALA A 51 -5.631 -5.104 1.058 1.00 0.00 O ATOM 758 CB ALA A 51 -4.301 -2.665 3.014 1.00 0.00 C ATOM 0 H ALA A 51 -5.739 -3.192 4.930 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.250 -2.994 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.861 -2.495 2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.569 -1.708 3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.578 -3.174 3.652 1.00 0.00 H new ATOM 764 N VAL A 52 -4.593 -5.739 2.964 1.00 0.00 N ATOM 765 CA VAL A 52 -4.243 -7.059 2.465 1.00 0.00 C ATOM 766 C VAL A 52 -5.503 -7.750 1.940 1.00 0.00 C ATOM 767 O VAL A 52 -5.438 -8.525 0.986 1.00 0.00 O ATOM 768 CB VAL A 52 -3.533 -7.860 3.558 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.457 -9.343 3.189 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.140 -7.292 3.837 1.00 0.00 C ATOM 0 H VAL A 52 -4.286 -5.548 3.918 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.544 -6.981 1.633 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.120 -7.772 4.472 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.948 -9.890 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.465 -9.739 3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.904 -9.458 2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.657 -7.880 4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.541 -7.335 2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.228 -6.256 4.165 1.00 0.00 H new ATOM 780 N GLN A 53 -6.620 -7.445 2.584 1.00 0.00 N ATOM 781 CA GLN A 53 -7.892 -8.028 2.193 1.00 0.00 C ATOM 782 C GLN A 53 -8.503 -7.239 1.034 1.00 0.00 C ATOM 783 O GLN A 53 -8.613 -7.749 -0.080 1.00 0.00 O ATOM 784 CB GLN A 53 -8.854 -8.091 3.381 1.00 0.00 C ATOM 785 CG GLN A 53 -10.310 -8.061 2.910 1.00 0.00 C ATOM 786 CD GLN A 53 -11.199 -8.909 3.822 1.00 0.00 C ATOM 787 OE1 GLN A 53 -12.149 -8.434 4.422 1.00 0.00 O ATOM 788 NE2 GLN A 53 -10.838 -10.187 3.893 1.00 0.00 N ATOM 0 H GLN A 53 -6.670 -6.802 3.374 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.714 -9.050 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.672 -9.001 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.667 -7.251 4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -10.671 -7.033 2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.373 -8.433 1.887 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.032 -10.519 3.364 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.368 -10.835 4.476 1.00 0.00 H new