USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 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 Single : A 15 THR OG1 : rot -42:sc= 0.33 USER MOD Single : A 16 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.31) USER MOD Single : A 18 GLN : amide:sc= -2.73 K(o=-2.7,f=-9.3!) USER MOD Single : A 19 THR OG1 : rot 83:sc= 0.165 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -2.1 K(o=-2.1,f=-8.4!) USER MOD Single : A 26 GLN : amide:sc= -0.0869 K(o=-0.087,f=-1.6!) USER MOD Single : A 29 THR OG1 : rot -86:sc= 0.444 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -110:sc= -8.06! (180deg=-8.58!) USER MOD Single : A 36 GLN : amide:sc= -1.18 K(o=-1.2,f=-6.5!) USER MOD Single : A 37 CYS SG : rot -60:sc= -2.18 USER MOD Single : A 39 HIS : no HD1:sc= -0.096 X(o=-0.096,f=-0.023) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.2!) USER MOD Single : A 44 HIS : no HD1:sc= -5.3! C(o=-5.3!,f=-6.2!) USER MOD Single : A 45 ASN : amide:sc= -0.0663 K(o=-0.066,f=-1.5!) USER MOD Single : A 47 ASN : amide:sc= -0.31 K(o=-0.31,f=-2.9!) USER MOD Single : A 53 GLN : amide:sc= -0.0402 X(o=-0.04,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.302 8.585 7.990 1.00 0.00 N ATOM 176 CA THR A 15 7.158 8.270 9.121 1.00 0.00 C ATOM 177 C THR A 15 7.680 6.836 9.012 1.00 0.00 C ATOM 178 O THR A 15 7.109 6.017 8.293 1.00 0.00 O ATOM 179 CB THR A 15 6.364 8.532 10.403 1.00 0.00 C ATOM 180 OG1 THR A 15 5.220 7.692 10.280 1.00 0.00 O ATOM 181 CG2 THR A 15 5.784 9.947 10.454 1.00 0.00 C ATOM 0 HA THR A 15 8.044 8.905 9.135 1.00 0.00 H new ATOM 0 HB THR A 15 7.008 8.373 11.268 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.878 7.737 9.363 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.230 10.080 11.384 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.594 10.674 10.407 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.113 10.096 9.608 1.00 0.00 H new ATOM 189 N GLN A 16 8.759 6.576 9.736 1.00 0.00 N ATOM 190 CA GLN A 16 9.364 5.255 9.729 1.00 0.00 C ATOM 191 C GLN A 16 8.292 4.179 9.918 1.00 0.00 C ATOM 192 O GLN A 16 8.109 3.323 9.054 1.00 0.00 O ATOM 193 CB GLN A 16 10.448 5.144 10.803 1.00 0.00 C ATOM 194 CG GLN A 16 11.788 4.733 10.189 1.00 0.00 C ATOM 195 CD GLN A 16 12.250 5.755 9.148 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.253 6.953 9.375 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.639 5.215 7.996 1.00 0.00 N ATOM 0 H GLN A 16 9.230 7.258 10.331 1.00 0.00 H new ATOM 0 HA GLN A 16 9.840 5.099 8.761 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.557 6.100 11.315 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.148 4.412 11.553 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.539 4.643 10.974 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.693 3.752 9.724 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.611 4.203 7.872 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.965 5.813 7.237 1.00 0.00 H new ATOM 206 N GLU A 17 7.612 4.259 11.052 1.00 0.00 N ATOM 207 CA GLU A 17 6.564 3.303 11.365 1.00 0.00 C ATOM 208 C GLU A 17 5.705 3.034 10.128 1.00 0.00 C ATOM 209 O GLU A 17 5.646 1.905 9.642 1.00 0.00 O ATOM 210 CB GLU A 17 5.705 3.793 12.532 1.00 0.00 C ATOM 211 CG GLU A 17 6.228 3.249 13.864 1.00 0.00 C ATOM 212 CD GLU A 17 5.329 3.682 15.024 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.405 4.876 15.385 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.586 2.810 15.522 1.00 0.00 O ATOM 0 H GLU A 17 7.766 4.971 11.765 1.00 0.00 H new ATOM 0 HA GLU A 17 7.032 2.367 11.670 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.704 4.883 12.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.672 3.477 12.386 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.276 2.161 13.823 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.244 3.607 14.033 1.00 0.00 H new ATOM 221 N GLN A 18 5.060 4.089 9.653 1.00 0.00 N ATOM 222 CA GLN A 18 4.207 3.981 8.482 1.00 0.00 C ATOM 223 C GLN A 18 4.937 3.240 7.360 1.00 0.00 C ATOM 224 O GLN A 18 4.475 2.198 6.896 1.00 0.00 O ATOM 225 CB GLN A 18 3.740 5.360 8.014 1.00 0.00 C ATOM 226 CG GLN A 18 2.614 5.889 8.906 1.00 0.00 C ATOM 227 CD GLN A 18 1.272 5.260 8.525 1.00 0.00 C ATOM 228 OE1 GLN A 18 1.143 4.056 8.372 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.283 6.138 8.383 1.00 0.00 N ATOM 0 H GLN A 18 5.111 5.024 10.058 1.00 0.00 H new ATOM 0 HA GLN A 18 3.321 3.407 8.754 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.578 6.056 8.029 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.394 5.300 6.982 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.839 5.670 9.950 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.551 6.973 8.814 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.459 7.132 8.526 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.652 5.817 8.131 1.00 0.00 H new ATOM 238 N THR A 19 6.065 3.806 6.957 1.00 0.00 N ATOM 239 CA THR A 19 6.864 3.212 5.899 1.00 0.00 C ATOM 240 C THR A 19 6.950 1.695 6.083 1.00 0.00 C ATOM 241 O THR A 19 6.534 0.936 5.209 1.00 0.00 O ATOM 242 CB THR A 19 8.230 3.902 5.893 1.00 0.00 C ATOM 243 OG1 THR A 19 7.948 5.224 5.442 1.00 0.00 O ATOM 244 CG2 THR A 19 9.167 3.336 4.824 1.00 0.00 C ATOM 0 H THR A 19 6.445 4.670 7.344 1.00 0.00 H new ATOM 0 HA THR A 19 6.403 3.364 4.923 1.00 0.00 H new ATOM 0 HB THR A 19 8.694 3.798 6.874 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.645 5.770 6.197 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.122 3.860 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.329 2.274 5.007 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.719 3.470 3.839 1.00 0.00 H new ATOM 252 N GLU A 20 7.494 1.300 7.224 1.00 0.00 N ATOM 253 CA GLU A 20 7.640 -0.112 7.534 1.00 0.00 C ATOM 254 C GLU A 20 6.387 -0.881 7.111 1.00 0.00 C ATOM 255 O GLU A 20 6.463 -1.800 6.297 1.00 0.00 O ATOM 256 CB GLU A 20 7.935 -0.320 9.021 1.00 0.00 C ATOM 257 CG GLU A 20 9.231 -1.109 9.218 1.00 0.00 C ATOM 258 CD GLU A 20 9.717 -1.012 10.666 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.738 0.126 11.182 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.057 -2.078 11.223 1.00 0.00 O ATOM 0 H GLU A 20 7.839 1.933 7.945 1.00 0.00 H new ATOM 0 HA GLU A 20 8.489 -0.501 6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.014 0.647 9.518 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.107 -0.852 9.489 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.068 -2.154 8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.000 -0.727 8.546 1.00 0.00 H new ATOM 267 N LYS A 21 5.262 -0.477 7.683 1.00 0.00 N ATOM 268 CA LYS A 21 3.994 -1.117 7.376 1.00 0.00 C ATOM 269 C LYS A 21 3.894 -1.340 5.865 1.00 0.00 C ATOM 270 O LYS A 21 3.534 -2.428 5.418 1.00 0.00 O ATOM 271 CB LYS A 21 2.832 -0.309 7.956 1.00 0.00 C ATOM 272 CG LYS A 21 2.123 -1.088 9.065 1.00 0.00 C ATOM 273 CD LYS A 21 0.655 -0.670 9.177 1.00 0.00 C ATOM 274 CE LYS A 21 -0.142 -1.683 10.001 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.786 -1.020 11.157 1.00 0.00 N ATOM 0 H LYS A 21 5.202 0.286 8.358 1.00 0.00 H new ATOM 0 HA LYS A 21 3.937 -2.098 7.849 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.203 0.637 8.351 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.122 -0.067 7.165 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.186 -2.157 8.861 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.628 -0.915 10.016 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.588 0.314 9.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.221 -0.584 8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.901 -2.153 9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.519 -2.476 10.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.323 -1.722 11.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.057 -0.592 11.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.432 -0.279 10.817 1.00 0.00 H new ATOM 289 N LEU A 22 4.219 -0.293 5.121 1.00 0.00 N ATOM 290 CA LEU A 22 4.170 -0.361 3.671 1.00 0.00 C ATOM 291 C LEU A 22 4.983 -1.566 3.193 1.00 0.00 C ATOM 292 O LEU A 22 4.449 -2.459 2.538 1.00 0.00 O ATOM 293 CB LEU A 22 4.619 0.966 3.057 1.00 0.00 C ATOM 294 CG LEU A 22 3.576 1.703 2.213 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.163 2.978 1.606 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.982 0.780 1.147 1.00 0.00 C ATOM 0 H LEU A 22 4.517 0.608 5.496 1.00 0.00 H new ATOM 0 HA LEU A 22 3.145 -0.512 3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.938 1.627 3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.494 0.778 2.434 1.00 0.00 H new ATOM 0 HG LEU A 22 2.759 2.006 2.868 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.401 3.482 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.497 3.640 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.009 2.721 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.244 1.328 0.561 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.776 0.425 0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.502 -0.072 1.629 1.00 0.00 H new ATOM 308 N LEU A 23 6.261 -1.552 3.541 1.00 0.00 N ATOM 309 CA LEU A 23 7.153 -2.633 3.157 1.00 0.00 C ATOM 310 C LEU A 23 6.419 -3.968 3.296 1.00 0.00 C ATOM 311 O LEU A 23 6.382 -4.761 2.356 1.00 0.00 O ATOM 312 CB LEU A 23 8.457 -2.562 3.954 1.00 0.00 C ATOM 313 CG LEU A 23 9.006 -1.158 4.217 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.434 -1.222 4.762 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.909 -0.287 2.963 1.00 0.00 C ATOM 0 H LEU A 23 6.700 -0.809 4.085 1.00 0.00 H new ATOM 0 HA LEU A 23 7.441 -2.535 2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.301 -3.055 4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.217 -3.134 3.422 1.00 0.00 H new ATOM 0 HG LEU A 23 8.389 -0.688 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.801 -0.211 4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.442 -1.781 5.698 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.078 -1.719 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.306 0.705 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.486 -0.742 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.866 -0.202 2.659 1.00 0.00 H new ATOM 327 N GLN A 24 5.853 -4.176 4.475 1.00 0.00 N ATOM 328 CA GLN A 24 5.122 -5.401 4.750 1.00 0.00 C ATOM 329 C GLN A 24 4.105 -5.673 3.639 1.00 0.00 C ATOM 330 O GLN A 24 4.251 -6.630 2.880 1.00 0.00 O ATOM 331 CB GLN A 24 4.437 -5.337 6.116 1.00 0.00 C ATOM 332 CG GLN A 24 5.208 -6.155 7.155 1.00 0.00 C ATOM 333 CD GLN A 24 5.393 -7.600 6.687 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.929 -8.003 5.632 1.00 0.00 O ATOM 335 NE2 GLN A 24 6.094 -8.355 7.527 1.00 0.00 N ATOM 0 H GLN A 24 5.886 -3.516 5.252 1.00 0.00 H new ATOM 0 HA GLN A 24 5.833 -6.227 4.776 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.367 -4.300 6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.418 -5.715 6.034 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.182 -5.699 7.333 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.672 -6.142 8.104 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.454 -7.955 8.393 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.272 -9.334 7.305 1.00 0.00 H new ATOM 344 N PHE A 25 3.099 -4.813 3.579 1.00 0.00 N ATOM 345 CA PHE A 25 2.058 -4.949 2.574 1.00 0.00 C ATOM 346 C PHE A 25 2.661 -5.210 1.192 1.00 0.00 C ATOM 347 O PHE A 25 2.391 -6.241 0.578 1.00 0.00 O ATOM 348 CB PHE A 25 1.293 -3.624 2.541 1.00 0.00 C ATOM 349 CG PHE A 25 0.051 -3.645 1.648 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.066 -4.308 2.051 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.064 -3.000 0.450 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.218 -4.327 1.222 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.088 -3.019 -0.379 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.205 -3.682 0.024 1.00 0.00 C ATOM 0 H PHE A 25 2.982 -4.020 4.210 1.00 0.00 H new ATOM 0 HA PHE A 25 1.408 -5.788 2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.994 -3.364 3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.964 -2.838 2.195 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.076 -4.820 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.951 -2.474 0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.105 -4.853 1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.078 -2.507 -1.330 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.082 -3.697 -0.607 1.00 0.00 H new ATOM 364 N GLN A 26 3.467 -4.259 0.744 1.00 0.00 N ATOM 365 CA GLN A 26 4.111 -4.373 -0.554 1.00 0.00 C ATOM 366 C GLN A 26 4.598 -5.806 -0.780 1.00 0.00 C ATOM 367 O GLN A 26 4.201 -6.455 -1.746 1.00 0.00 O ATOM 368 CB GLN A 26 5.263 -3.375 -0.684 1.00 0.00 C ATOM 369 CG GLN A 26 5.201 -2.639 -2.024 1.00 0.00 C ATOM 370 CD GLN A 26 6.606 -2.325 -2.542 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.597 -2.449 -1.841 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.637 -1.912 -3.806 1.00 0.00 N ATOM 0 H GLN A 26 3.689 -3.406 1.257 1.00 0.00 H new ATOM 0 HA GLN A 26 3.378 -4.133 -1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.219 -2.655 0.133 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.215 -3.899 -0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.668 -3.249 -2.754 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.637 -1.714 -1.909 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.770 -1.830 -4.337 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.528 -1.677 -4.244 1.00 0.00 H new ATOM 381 N ASP A 27 5.452 -6.256 0.127 1.00 0.00 N ATOM 382 CA ASP A 27 5.998 -7.600 0.039 1.00 0.00 C ATOM 383 C ASP A 27 4.849 -8.609 -0.026 1.00 0.00 C ATOM 384 O ASP A 27 4.795 -9.435 -0.936 1.00 0.00 O ATOM 385 CB ASP A 27 6.849 -7.931 1.266 1.00 0.00 C ATOM 386 CG ASP A 27 8.091 -8.778 0.983 1.00 0.00 C ATOM 387 OD1 ASP A 27 7.935 -9.794 0.273 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.169 -8.389 1.483 1.00 0.00 O ATOM 0 H ASP A 27 5.780 -5.714 0.927 1.00 0.00 H new ATOM 0 HA ASP A 27 6.619 -7.654 -0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.163 -6.998 1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.226 -8.457 1.990 1.00 0.00 H new ATOM 393 N LEU A 28 3.960 -8.509 0.951 1.00 0.00 N ATOM 394 CA LEU A 28 2.816 -9.403 1.016 1.00 0.00 C ATOM 395 C LEU A 28 2.082 -9.383 -0.327 1.00 0.00 C ATOM 396 O LEU A 28 2.077 -10.378 -1.050 1.00 0.00 O ATOM 397 CB LEU A 28 1.926 -9.048 2.208 1.00 0.00 C ATOM 398 CG LEU A 28 2.498 -9.367 3.591 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.179 -8.251 4.588 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.012 -10.732 4.083 1.00 0.00 C ATOM 0 H LEU A 28 4.009 -7.823 1.704 1.00 0.00 H new ATOM 0 HA LEU A 28 3.143 -10.429 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.704 -7.982 2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.978 -9.575 2.098 1.00 0.00 H new ATOM 0 HG LEU A 28 3.583 -9.422 3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.597 -8.503 5.563 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.614 -7.315 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.098 -8.139 4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.433 -10.935 5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.924 -10.729 4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.333 -11.506 3.385 1.00 0.00 H new ATOM 412 N THR A 29 1.480 -8.240 -0.619 1.00 0.00 N ATOM 413 CA THR A 29 0.745 -8.078 -1.862 1.00 0.00 C ATOM 414 C THR A 29 1.635 -8.424 -3.057 1.00 0.00 C ATOM 415 O THR A 29 1.441 -9.454 -3.702 1.00 0.00 O ATOM 416 CB THR A 29 0.198 -6.649 -1.905 1.00 0.00 C ATOM 417 OG1 THR A 29 1.340 -5.833 -1.657 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.739 -6.345 -0.734 1.00 0.00 C ATOM 0 H THR A 29 1.486 -7.417 -0.016 1.00 0.00 H new ATOM 0 HA THR A 29 -0.099 -8.766 -1.915 1.00 0.00 H new ATOM 0 HB THR A 29 -0.332 -6.491 -2.844 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.473 -5.741 -0.690 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.099 -5.319 -0.813 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.587 -7.030 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.200 -6.470 0.205 1.00 0.00 H new ATOM 426 N GLY A 30 2.591 -7.545 -3.317 1.00 0.00 N ATOM 427 CA GLY A 30 3.511 -7.744 -4.423 1.00 0.00 C ATOM 428 C GLY A 30 3.296 -6.692 -5.513 1.00 0.00 C ATOM 429 O GLY A 30 3.840 -6.808 -6.610 1.00 0.00 O ATOM 0 H GLY A 30 2.748 -6.692 -2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.538 -7.692 -4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.371 -8.740 -4.842 1.00 0.00 H new ATOM 433 N ILE A 31 2.500 -5.689 -5.172 1.00 0.00 N ATOM 434 CA ILE A 31 2.206 -4.616 -6.108 1.00 0.00 C ATOM 435 C ILE A 31 3.503 -3.889 -6.468 1.00 0.00 C ATOM 436 O ILE A 31 4.453 -3.883 -5.687 1.00 0.00 O ATOM 437 CB ILE A 31 1.121 -3.696 -5.544 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.205 -4.443 -5.387 1.00 0.00 C ATOM 439 CG2 ILE A 31 0.972 -2.437 -6.399 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.028 -3.863 -4.235 1.00 0.00 C ATOM 0 H ILE A 31 2.050 -5.596 -4.261 1.00 0.00 H new ATOM 0 HA ILE A 31 1.799 -5.020 -7.035 1.00 0.00 H new ATOM 0 HB ILE A 31 1.429 -3.375 -4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.775 -4.379 -6.314 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.012 -5.500 -5.204 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.195 -1.800 -5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.917 -1.894 -6.415 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.698 -2.718 -7.416 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.965 -4.412 -4.145 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.465 -3.951 -3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.240 -2.812 -4.432 1.00 0.00 H new ATOM 452 N GLU A 32 3.501 -3.295 -7.652 1.00 0.00 N ATOM 453 CA GLU A 32 4.666 -2.566 -8.125 1.00 0.00 C ATOM 454 C GLU A 32 4.478 -1.064 -7.905 1.00 0.00 C ATOM 455 O GLU A 32 5.295 -0.423 -7.245 1.00 0.00 O ATOM 456 CB GLU A 32 4.943 -2.874 -9.598 1.00 0.00 C ATOM 457 CG GLU A 32 5.844 -1.805 -10.221 1.00 0.00 C ATOM 458 CD GLU A 32 6.150 -2.131 -11.684 1.00 0.00 C ATOM 459 OE1 GLU A 32 6.766 -3.195 -11.912 1.00 0.00 O ATOM 460 OE2 GLU A 32 5.762 -1.309 -12.542 1.00 0.00 O ATOM 0 H GLU A 32 2.712 -3.303 -8.298 1.00 0.00 H new ATOM 0 HA GLU A 32 5.533 -2.891 -7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.418 -3.851 -9.686 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.002 -2.926 -10.146 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.358 -0.831 -10.156 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.775 -1.735 -9.658 1.00 0.00 H new ATOM 467 N SER A 33 3.397 -0.546 -8.469 1.00 0.00 N ATOM 468 CA SER A 33 3.092 0.869 -8.342 1.00 0.00 C ATOM 469 C SER A 33 2.854 1.223 -6.873 1.00 0.00 C ATOM 470 O SER A 33 1.727 1.142 -6.386 1.00 0.00 O ATOM 471 CB SER A 33 1.872 1.247 -9.184 1.00 0.00 C ATOM 472 OG SER A 33 2.202 2.169 -10.219 1.00 0.00 O ATOM 0 H SER A 33 2.721 -1.081 -9.015 1.00 0.00 H new ATOM 0 HA SER A 33 3.945 1.438 -8.712 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.442 0.347 -9.624 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.108 1.683 -8.540 1.00 0.00 H new ATOM 0 HG SER A 33 1.397 2.384 -10.735 1.00 0.00 H new ATOM 478 N MET A 34 3.933 1.609 -6.207 1.00 0.00 N ATOM 479 CA MET A 34 3.855 1.976 -4.804 1.00 0.00 C ATOM 480 C MET A 34 2.562 2.738 -4.507 1.00 0.00 C ATOM 481 O MET A 34 1.884 2.456 -3.520 1.00 0.00 O ATOM 482 CB MET A 34 5.058 2.848 -4.437 1.00 0.00 C ATOM 483 CG MET A 34 5.774 2.302 -3.201 1.00 0.00 C ATOM 484 SD MET A 34 4.601 2.037 -1.882 1.00 0.00 S ATOM 485 CE MET A 34 5.610 1.089 -0.755 1.00 0.00 C ATOM 0 H MET A 34 4.866 1.675 -6.614 1.00 0.00 H new ATOM 0 HA MET A 34 3.861 1.063 -4.208 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.753 2.887 -5.276 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.727 3.869 -4.249 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.276 1.366 -3.446 1.00 0.00 H new ATOM 0 HG3 MET A 34 6.544 3.002 -2.878 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.253 0.059 -0.725 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.646 1.104 -1.093 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.548 1.524 0.243 1.00 0.00 H new ATOM 495 N ASP A 35 2.259 3.688 -5.379 1.00 0.00 N ATOM 496 CA ASP A 35 1.059 4.493 -5.222 1.00 0.00 C ATOM 497 C ASP A 35 -0.114 3.583 -4.853 1.00 0.00 C ATOM 498 O ASP A 35 -0.869 3.882 -3.929 1.00 0.00 O ATOM 499 CB ASP A 35 0.707 5.215 -6.524 1.00 0.00 C ATOM 500 CG ASP A 35 0.774 6.742 -6.455 1.00 0.00 C ATOM 501 OD1 ASP A 35 1.912 7.258 -6.405 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.313 7.359 -6.455 1.00 0.00 O ATOM 0 H ASP A 35 2.823 3.919 -6.197 1.00 0.00 H new ATOM 0 HA ASP A 35 1.245 5.230 -4.441 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.384 4.872 -7.307 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.300 4.924 -6.823 1.00 0.00 H new ATOM 507 N GLN A 36 -0.232 2.492 -5.595 1.00 0.00 N ATOM 508 CA GLN A 36 -1.301 1.537 -5.357 1.00 0.00 C ATOM 509 C GLN A 36 -1.252 1.034 -3.913 1.00 0.00 C ATOM 510 O GLN A 36 -2.274 0.996 -3.230 1.00 0.00 O ATOM 511 CB GLN A 36 -1.226 0.372 -6.346 1.00 0.00 C ATOM 512 CG GLN A 36 -1.697 0.803 -7.737 1.00 0.00 C ATOM 513 CD GLN A 36 -1.565 -0.345 -8.740 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.502 -0.618 -9.273 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.700 -0.999 -8.967 1.00 0.00 N ATOM 0 H GLN A 36 0.395 2.248 -6.362 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.254 2.042 -5.513 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.202 0.004 -6.403 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.842 -0.453 -5.989 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.736 1.130 -7.688 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.109 1.656 -8.076 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.555 -0.718 -8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.716 -1.781 -9.621 1.00 0.00 H new ATOM 524 N CYS A 37 -0.053 0.659 -3.491 1.00 0.00 N ATOM 525 CA CYS A 37 0.143 0.160 -2.140 1.00 0.00 C ATOM 526 C CYS A 37 -0.462 1.169 -1.163 1.00 0.00 C ATOM 527 O CYS A 37 -1.521 0.924 -0.588 1.00 0.00 O ATOM 528 CB CYS A 37 1.620 -0.107 -1.845 1.00 0.00 C ATOM 529 SG CYS A 37 2.080 -1.784 -2.416 1.00 0.00 S ATOM 0 H CYS A 37 0.792 0.691 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.361 -0.800 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.239 0.638 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.808 -0.014 -0.775 1.00 0.00 H new ATOM 0 HG CYS A 37 1.352 -2.667 -1.799 1.00 0.00 H new ATOM 535 N ARG A 38 0.239 2.283 -1.003 1.00 0.00 N ATOM 536 CA ARG A 38 -0.216 3.330 -0.105 1.00 0.00 C ATOM 537 C ARG A 38 -1.728 3.521 -0.234 1.00 0.00 C ATOM 538 O ARG A 38 -2.416 3.748 0.760 1.00 0.00 O ATOM 539 CB ARG A 38 0.486 4.656 -0.405 1.00 0.00 C ATOM 540 CG ARG A 38 0.339 5.632 0.764 1.00 0.00 C ATOM 541 CD ARG A 38 0.109 7.059 0.262 1.00 0.00 C ATOM 542 NE ARG A 38 1.318 7.879 0.498 1.00 0.00 N ATOM 543 CZ ARG A 38 1.394 9.194 0.251 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.331 9.846 -0.240 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.532 9.857 0.496 1.00 0.00 N ATOM 0 H ARG A 38 1.118 2.482 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 38 0.029 3.024 0.912 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.543 4.476 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.065 5.098 -1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.495 5.326 1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.235 5.601 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.129 7.045 -0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.746 7.500 0.775 1.00 0.00 H new ATOM 0 HE ARG A 38 2.145 7.414 0.872 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.536 9.341 -0.426 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.389 10.847 -0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.341 9.361 0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.590 10.858 0.308 1.00 0.00 H new ATOM 559 N HIS A 39 -2.202 3.422 -1.467 1.00 0.00 N ATOM 560 CA HIS A 39 -3.621 3.581 -1.739 1.00 0.00 C ATOM 561 C HIS A 39 -4.421 2.607 -0.873 1.00 0.00 C ATOM 562 O HIS A 39 -5.089 3.017 0.074 1.00 0.00 O ATOM 563 CB HIS A 39 -3.909 3.421 -3.233 1.00 0.00 C ATOM 564 CG HIS A 39 -5.167 4.118 -3.694 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.573 4.134 -5.017 1.00 0.00 N ATOM 566 CD2 HIS A 39 -6.104 4.821 -2.995 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.704 4.819 -5.099 1.00 0.00 C ATOM 568 NE2 HIS A 39 -7.031 5.244 -3.845 1.00 0.00 N ATOM 0 H HIS A 39 -1.629 3.234 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.935 4.591 -1.474 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.062 3.809 -3.799 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.988 2.359 -3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.093 5.003 -1.930 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.268 5.008 -6.001 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.853 5.796 -3.601 1.00 0.00 H new ATOM 576 N THR A 40 -4.328 1.334 -1.230 1.00 0.00 N ATOM 577 CA THR A 40 -5.035 0.298 -0.497 1.00 0.00 C ATOM 578 C THR A 40 -4.928 0.542 1.009 1.00 0.00 C ATOM 579 O THR A 40 -5.922 0.457 1.728 1.00 0.00 O ATOM 580 CB THR A 40 -4.475 -1.057 -0.935 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.189 -1.358 -2.131 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.860 -2.187 0.022 1.00 0.00 C ATOM 0 H THR A 40 -3.774 0.997 -2.017 1.00 0.00 H new ATOM 0 HA THR A 40 -6.102 0.313 -0.721 1.00 0.00 H new ATOM 0 HB THR A 40 -3.389 -0.995 -1.005 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.887 -2.221 -2.484 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.437 -3.126 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.472 -1.969 1.017 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.946 -2.272 0.067 1.00 0.00 H new ATOM 590 N LEU A 41 -3.711 0.839 1.443 1.00 0.00 N ATOM 591 CA LEU A 41 -3.461 1.095 2.851 1.00 0.00 C ATOM 592 C LEU A 41 -4.251 2.330 3.288 1.00 0.00 C ATOM 593 O LEU A 41 -5.236 2.216 4.016 1.00 0.00 O ATOM 594 CB LEU A 41 -1.958 1.201 3.117 1.00 0.00 C ATOM 595 CG LEU A 41 -1.211 -0.125 3.281 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.290 0.060 3.055 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.512 -0.758 4.641 1.00 0.00 C ATOM 0 H LEU A 41 -2.888 0.908 0.844 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.811 0.260 3.458 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.502 1.753 2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.810 1.793 4.020 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.569 -0.816 2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.797 -0.897 3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.463 0.436 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.682 0.774 3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.969 -1.699 4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.199 -0.080 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.582 -0.947 4.726 1.00 0.00 H new ATOM 609 N GLU A 42 -3.789 3.483 2.826 1.00 0.00 N ATOM 610 CA GLU A 42 -4.441 4.738 3.160 1.00 0.00 C ATOM 611 C GLU A 42 -5.960 4.558 3.185 1.00 0.00 C ATOM 612 O GLU A 42 -6.630 5.032 4.101 1.00 0.00 O ATOM 613 CB GLU A 42 -4.036 5.843 2.183 1.00 0.00 C ATOM 614 CG GLU A 42 -2.840 6.636 2.716 1.00 0.00 C ATOM 615 CD GLU A 42 -3.275 7.617 3.806 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.991 7.164 4.725 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.882 8.799 3.696 1.00 0.00 O ATOM 0 H GLU A 42 -2.971 3.574 2.223 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.115 5.040 4.155 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.785 5.405 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.878 6.515 2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.093 5.950 3.116 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.367 7.181 1.899 1.00 0.00 H new ATOM 624 N GLN A 43 -6.459 3.871 2.168 1.00 0.00 N ATOM 625 CA GLN A 43 -7.886 3.622 2.062 1.00 0.00 C ATOM 626 C GLN A 43 -8.424 3.046 3.374 1.00 0.00 C ATOM 627 O GLN A 43 -9.266 3.661 4.027 1.00 0.00 O ATOM 628 CB GLN A 43 -8.195 2.691 0.888 1.00 0.00 C ATOM 629 CG GLN A 43 -8.736 3.477 -0.308 1.00 0.00 C ATOM 630 CD GLN A 43 -10.263 3.400 -0.369 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.918 2.851 0.502 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.791 3.979 -1.444 1.00 0.00 N ATOM 0 H GLN A 43 -5.900 3.479 1.410 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.387 4.571 1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.292 2.155 0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.925 1.942 1.196 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.423 4.519 -0.235 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.311 3.081 -1.230 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.185 4.421 -2.135 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.802 3.981 -1.577 1.00 0.00 H new ATOM 641 N HIS A 44 -7.915 1.873 3.721 1.00 0.00 N ATOM 642 CA HIS A 44 -8.334 1.208 4.943 1.00 0.00 C ATOM 643 C HIS A 44 -7.773 1.957 6.153 1.00 0.00 C ATOM 644 O HIS A 44 -8.146 1.674 7.290 1.00 0.00 O ATOM 645 CB HIS A 44 -7.934 -0.269 4.922 1.00 0.00 C ATOM 646 CG HIS A 44 -9.019 -1.192 4.423 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.162 -1.469 5.153 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.124 -1.898 3.261 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.914 -2.305 4.452 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.268 -2.571 3.280 1.00 0.00 N ATOM 0 H HIS A 44 -7.216 1.366 3.177 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.421 1.229 5.019 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.053 -0.387 4.292 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.649 -0.572 5.929 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.399 -1.908 2.461 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.870 -2.705 4.755 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.608 -3.186 2.540 1.00 0.00 H new ATOM 658 N ASN A 45 -6.886 2.899 5.867 1.00 0.00 N ATOM 659 CA ASN A 45 -6.269 3.691 6.917 1.00 0.00 C ATOM 660 C ASN A 45 -5.021 2.969 7.429 1.00 0.00 C ATOM 661 O ASN A 45 -4.917 2.668 8.617 1.00 0.00 O ATOM 662 CB ASN A 45 -7.224 3.878 8.098 1.00 0.00 C ATOM 663 CG ASN A 45 -6.964 5.208 8.808 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.019 5.923 8.516 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.852 5.499 9.754 1.00 0.00 N ATOM 0 H ASN A 45 -6.580 3.131 4.922 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.015 4.665 6.499 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.255 3.845 7.745 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.102 3.055 8.803 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.765 6.365 10.286 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.620 4.856 9.948 1.00 0.00 H new ATOM 672 N TRP A 46 -4.106 2.712 6.507 1.00 0.00 N ATOM 673 CA TRP A 46 -2.869 2.031 6.849 1.00 0.00 C ATOM 674 C TRP A 46 -3.220 0.820 7.716 1.00 0.00 C ATOM 675 O TRP A 46 -2.726 0.689 8.835 1.00 0.00 O ATOM 676 CB TRP A 46 -1.886 2.987 7.528 1.00 0.00 C ATOM 677 CG TRP A 46 -1.353 4.088 6.609 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.922 5.265 6.316 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.114 4.065 5.870 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.143 6.000 5.446 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.009 5.248 5.166 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.885 3.079 5.799 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.080 5.554 4.340 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.966 3.400 4.969 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.087 4.586 4.254 1.00 0.00 C ATOM 0 H TRP A 46 -4.196 2.963 5.523 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.361 1.681 5.951 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.377 3.449 8.384 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.045 2.412 7.915 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.871 5.597 6.711 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.360 6.926 5.076 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.824 2.147 6.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.139 6.487 3.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.762 2.675 4.878 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.955 4.760 3.635 1.00 0.00 H new ATOM 696 N ASN A 47 -4.071 -0.034 7.167 1.00 0.00 N ATOM 697 CA ASN A 47 -4.495 -1.229 7.876 1.00 0.00 C ATOM 698 C ASN A 47 -4.180 -2.461 7.024 1.00 0.00 C ATOM 699 O ASN A 47 -5.070 -3.025 6.390 1.00 0.00 O ATOM 700 CB ASN A 47 -6.002 -1.209 8.139 1.00 0.00 C ATOM 701 CG ASN A 47 -6.296 -0.960 9.620 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.407 -0.771 10.433 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.591 -0.971 9.922 1.00 0.00 N ATOM 0 H ASN A 47 -4.479 0.078 6.239 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.964 -1.263 8.827 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.470 -0.431 7.536 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.441 -2.158 7.832 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.892 -0.815 10.884 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.284 -1.135 9.192 1.00 0.00 H new ATOM 710 N ILE A 48 -2.911 -2.841 7.038 1.00 0.00 N ATOM 711 CA ILE A 48 -2.468 -3.995 6.274 1.00 0.00 C ATOM 712 C ILE A 48 -3.525 -5.097 6.364 1.00 0.00 C ATOM 713 O ILE A 48 -3.965 -5.625 5.344 1.00 0.00 O ATOM 714 CB ILE A 48 -1.077 -4.439 6.732 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.018 -3.402 6.352 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.738 -5.829 6.190 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.374 -3.849 6.804 1.00 0.00 C ATOM 0 H ILE A 48 -2.176 -2.371 7.566 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.364 -3.737 5.220 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.083 -4.511 7.820 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.023 -3.251 5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.262 -2.443 6.809 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.256 -6.120 6.531 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.471 -6.550 6.552 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.757 -5.809 5.100 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.108 -3.094 6.522 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.382 -3.976 7.887 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.625 -4.796 6.326 1.00 0.00 H new ATOM 729 N GLU A 49 -3.902 -5.413 7.594 1.00 0.00 N ATOM 730 CA GLU A 49 -4.899 -6.443 7.831 1.00 0.00 C ATOM 731 C GLU A 49 -6.084 -6.263 6.879 1.00 0.00 C ATOM 732 O GLU A 49 -6.561 -7.230 6.286 1.00 0.00 O ATOM 733 CB GLU A 49 -5.362 -6.434 9.289 1.00 0.00 C ATOM 734 CG GLU A 49 -5.212 -7.819 9.920 1.00 0.00 C ATOM 735 CD GLU A 49 -5.212 -7.729 11.448 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.138 -7.077 11.977 1.00 0.00 O ATOM 737 OE2 GLU A 49 -4.286 -8.313 12.051 1.00 0.00 O ATOM 0 H GLU A 49 -3.535 -4.973 8.438 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.443 -7.414 7.635 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.779 -5.707 9.855 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.404 -6.117 9.342 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.027 -8.463 9.590 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.284 -8.279 9.579 1.00 0.00 H new ATOM 744 N ALA A 50 -6.524 -5.019 6.762 1.00 0.00 N ATOM 745 CA ALA A 50 -7.644 -4.700 5.892 1.00 0.00 C ATOM 746 C ALA A 50 -7.141 -4.551 4.455 1.00 0.00 C ATOM 747 O ALA A 50 -7.593 -5.261 3.558 1.00 0.00 O ATOM 748 CB ALA A 50 -8.341 -3.437 6.400 1.00 0.00 C ATOM 0 H ALA A 50 -6.126 -4.220 7.255 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.380 -5.504 5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.181 -3.198 5.748 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.705 -3.605 7.414 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.634 -2.607 6.401 1.00 0.00 H new ATOM 754 N ALA A 51 -6.212 -3.623 4.280 1.00 0.00 N ATOM 755 CA ALA A 51 -5.643 -3.371 2.967 1.00 0.00 C ATOM 756 C ALA A 51 -5.393 -4.705 2.260 1.00 0.00 C ATOM 757 O ALA A 51 -5.781 -4.882 1.107 1.00 0.00 O ATOM 758 CB ALA A 51 -4.366 -2.541 3.114 1.00 0.00 C ATOM 0 H ALA A 51 -5.839 -3.036 5.026 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.336 -2.796 2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.939 -2.352 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.602 -1.592 3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.645 -3.087 3.723 1.00 0.00 H new ATOM 764 N VAL A 52 -4.746 -5.609 2.982 1.00 0.00 N ATOM 765 CA VAL A 52 -4.440 -6.921 2.439 1.00 0.00 C ATOM 766 C VAL A 52 -5.719 -7.546 1.877 1.00 0.00 C ATOM 767 O VAL A 52 -5.717 -8.084 0.771 1.00 0.00 O ATOM 768 CB VAL A 52 -3.771 -7.787 3.508 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.907 -9.274 3.173 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.302 -7.397 3.688 1.00 0.00 C ATOM 0 H VAL A 52 -4.425 -5.458 3.938 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.730 -6.838 1.616 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.283 -7.609 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.423 -9.867 3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.963 -9.540 3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.432 -9.476 2.213 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.849 -8.027 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.771 -7.533 2.746 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.238 -6.353 3.993 1.00 0.00 H new ATOM 780 N GLN A 53 -6.780 -7.455 2.665 1.00 0.00 N ATOM 781 CA GLN A 53 -8.062 -8.005 2.260 1.00 0.00 C ATOM 782 C GLN A 53 -8.568 -7.301 1.000 1.00 0.00 C ATOM 783 O GLN A 53 -8.812 -7.944 -0.020 1.00 0.00 O ATOM 784 CB GLN A 53 -9.085 -7.903 3.393 1.00 0.00 C ATOM 785 CG GLN A 53 -9.021 -9.132 4.302 1.00 0.00 C ATOM 786 CD GLN A 53 -9.990 -10.217 3.828 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.160 -9.974 3.579 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.441 -11.423 3.717 1.00 0.00 N ATOM 0 H GLN A 53 -6.778 -7.008 3.582 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.925 -9.062 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.896 -7.003 3.978 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.087 -7.807 2.975 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.005 -9.527 4.314 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.264 -8.845 5.325 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.455 -11.557 3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.006 -12.214 3.407 1.00 0.00 H new