USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= -1.6 K(o=-1.6,f=-3.7!) USER MOD Single : A 18 GLN : amide:sc= -6.49! C(o=-6.5!,f=-8.4!) USER MOD Single : A 19 THR OG1 : rot 72:sc= 0.197 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -2:sc= 1.05 USER MOD Single : A 29 GLN : amide:sc= -4.28! C(o=-4.3!,f=-5!) USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= 0.313 (180deg=-0.096) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -117:sc= -0.136 (180deg=-1.62!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.919 K(o=-0.92,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 85:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.135 -10.387 -0.045 1.00 0.00 N ATOM 180 CA SER A 15 -8.361 -10.267 0.735 1.00 0.00 C ATOM 181 C SER A 15 -8.225 -9.178 1.796 1.00 0.00 C ATOM 182 O SER A 15 -7.131 -8.678 2.051 1.00 0.00 O ATOM 183 CB SER A 15 -8.700 -11.602 1.400 1.00 0.00 C ATOM 184 OG SER A 15 -10.055 -11.636 1.814 1.00 0.00 O ATOM 0 HA SER A 15 -9.169 -9.991 0.057 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.509 -12.418 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.050 -11.759 2.260 1.00 0.00 H new ATOM 0 HG SER A 15 -10.247 -12.500 2.235 1.00 0.00 H new ATOM 190 N ASN A 16 -9.347 -8.816 2.409 1.00 0.00 N ATOM 191 CA ASN A 16 -9.355 -7.786 3.442 1.00 0.00 C ATOM 192 C ASN A 16 -8.337 -8.102 4.533 1.00 0.00 C ATOM 193 O ASN A 16 -7.387 -7.348 4.748 1.00 0.00 O ATOM 194 CB ASN A 16 -10.752 -7.658 4.054 1.00 0.00 C ATOM 195 CG ASN A 16 -11.356 -9.005 4.400 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.757 -9.764 3.517 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.425 -9.308 5.691 1.00 0.00 N ATOM 0 H ASN A 16 -10.262 -9.220 2.209 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.081 -6.839 2.977 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.697 -7.045 4.954 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.406 -7.138 3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.823 -10.200 5.985 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.080 -8.649 6.389 1.00 0.00 H new ATOM 204 N ASP A 17 -8.541 -9.221 5.219 1.00 0.00 N ATOM 205 CA ASP A 17 -7.640 -9.638 6.287 1.00 0.00 C ATOM 206 C ASP A 17 -6.232 -9.875 5.749 1.00 0.00 C ATOM 207 O ASP A 17 -5.245 -9.494 6.378 1.00 0.00 O ATOM 208 CB ASP A 17 -8.163 -10.909 6.957 1.00 0.00 C ATOM 209 CG ASP A 17 -7.367 -11.283 8.192 1.00 0.00 C ATOM 210 OD1 ASP A 17 -7.657 -10.731 9.274 1.00 0.00 O ATOM 211 OD2 ASP A 17 -6.453 -12.126 8.076 1.00 0.00 O ATOM 0 H ASP A 17 -9.322 -9.856 5.055 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.598 -8.838 7.026 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.208 -10.768 7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.129 -11.732 6.244 1.00 0.00 H new ATOM 216 N GLN A 18 -6.148 -10.507 4.583 1.00 0.00 N ATOM 217 CA GLN A 18 -4.861 -10.796 3.962 1.00 0.00 C ATOM 218 C GLN A 18 -3.993 -9.543 3.901 1.00 0.00 C ATOM 219 O GLN A 18 -2.847 -9.546 4.351 1.00 0.00 O ATOM 220 CB GLN A 18 -5.065 -11.358 2.554 1.00 0.00 C ATOM 221 CG GLN A 18 -5.289 -12.862 2.526 1.00 0.00 C ATOM 222 CD GLN A 18 -5.570 -13.384 1.131 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.511 -12.639 0.153 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.879 -14.672 1.032 1.00 0.00 N ATOM 0 H GLN A 18 -6.956 -10.829 4.049 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.350 -11.541 4.572 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.921 -10.863 2.095 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.193 -11.117 1.946 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.409 -13.364 2.927 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.125 -13.113 3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.916 -15.253 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.079 -15.080 0.119 1.00 0.00 H new ATOM 233 N THR A 19 -4.546 -8.472 3.340 1.00 0.00 N ATOM 234 CA THR A 19 -3.821 -7.214 3.218 1.00 0.00 C ATOM 235 C THR A 19 -3.503 -6.628 4.589 1.00 0.00 C ATOM 236 O THR A 19 -2.433 -6.056 4.796 1.00 0.00 O ATOM 237 CB THR A 19 -4.624 -6.180 2.405 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.929 -6.708 1.109 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.843 -4.883 2.259 1.00 0.00 C ATOM 0 H THR A 19 -5.494 -8.451 2.963 1.00 0.00 H new ATOM 0 HA THR A 19 -2.891 -7.435 2.695 1.00 0.00 H new ATOM 0 HB THR A 19 -5.551 -5.969 2.939 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.613 -7.405 1.192 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.429 -4.168 1.682 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.636 -4.470 3.246 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.903 -5.080 1.744 1.00 0.00 H new ATOM 247 N ILE A 20 -4.438 -6.775 5.522 1.00 0.00 N ATOM 248 CA ILE A 20 -4.255 -6.262 6.873 1.00 0.00 C ATOM 249 C ILE A 20 -2.990 -6.827 7.510 1.00 0.00 C ATOM 250 O ILE A 20 -2.082 -6.082 7.876 1.00 0.00 O ATOM 251 CB ILE A 20 -5.462 -6.596 7.771 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.668 -5.740 7.381 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.107 -6.386 9.235 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.958 -6.180 8.037 1.00 0.00 C ATOM 0 H ILE A 20 -5.330 -7.245 5.366 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.164 -5.179 6.789 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.724 -7.644 7.628 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.469 -4.702 7.649 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.791 -5.772 6.298 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.970 -6.626 9.857 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.274 -7.035 9.504 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.823 -5.346 9.395 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.771 -5.529 7.715 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.181 -7.207 7.749 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.854 -6.122 9.120 1.00 0.00 H new ATOM 266 N GLU A 21 -2.938 -8.149 7.636 1.00 0.00 N ATOM 267 CA GLU A 21 -1.783 -8.814 8.227 1.00 0.00 C ATOM 268 C GLU A 21 -0.541 -8.618 7.363 1.00 0.00 C ATOM 269 O GLU A 21 0.512 -8.206 7.852 1.00 0.00 O ATOM 270 CB GLU A 21 -2.062 -10.308 8.406 1.00 0.00 C ATOM 271 CG GLU A 21 -2.721 -10.649 9.732 1.00 0.00 C ATOM 272 CD GLU A 21 -1.713 -10.938 10.827 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.940 -11.909 10.681 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.695 -10.194 11.830 1.00 0.00 O ATOM 0 H GLU A 21 -3.681 -8.780 7.337 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.600 -8.366 9.204 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.703 -10.649 7.593 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.124 -10.857 8.324 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.359 -9.821 10.040 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.367 -11.517 9.600 1.00 0.00 H new ATOM 281 N LEU A 22 -0.670 -8.918 6.075 1.00 0.00 N ATOM 282 CA LEU A 22 0.441 -8.775 5.141 1.00 0.00 C ATOM 283 C LEU A 22 1.266 -7.533 5.461 1.00 0.00 C ATOM 284 O LEU A 22 2.487 -7.531 5.308 1.00 0.00 O ATOM 285 CB LEU A 22 -0.081 -8.699 3.705 1.00 0.00 C ATOM 286 CG LEU A 22 -0.337 -10.038 3.012 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.975 -9.820 1.648 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.958 -10.826 2.878 1.00 0.00 C ATOM 0 H LEU A 22 -1.533 -9.262 5.654 1.00 0.00 H new ATOM 0 HA LEU A 22 1.083 -9.650 5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.011 -8.130 3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.636 -8.135 3.108 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.028 -10.616 3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.150 -10.784 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.924 -9.298 1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.309 -9.222 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.756 -11.776 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.673 -10.253 2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.374 -11.014 3.868 1.00 0.00 H new ATOM 300 N GLU A 23 0.590 -6.479 5.906 1.00 0.00 N ATOM 301 CA GLU A 23 1.261 -5.230 6.249 1.00 0.00 C ATOM 302 C GLU A 23 1.885 -5.312 7.640 1.00 0.00 C ATOM 303 O GLU A 23 3.087 -5.106 7.807 1.00 0.00 O ATOM 304 CB GLU A 23 0.276 -4.062 6.188 1.00 0.00 C ATOM 305 CG GLU A 23 0.087 -3.497 4.790 1.00 0.00 C ATOM 306 CD GLU A 23 1.109 -2.431 4.448 1.00 0.00 C ATOM 307 OE1 GLU A 23 2.283 -2.585 4.848 1.00 0.00 O ATOM 308 OE2 GLU A 23 0.737 -1.442 3.783 1.00 0.00 O ATOM 0 H GLU A 23 -0.421 -6.465 6.038 1.00 0.00 H new ATOM 0 HA GLU A 23 2.056 -5.063 5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.690 -4.392 6.571 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.626 -3.268 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.155 -4.306 4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.915 -3.075 4.705 1.00 0.00 H new ATOM 315 N LYS A 24 1.058 -5.614 8.635 1.00 0.00 N ATOM 316 CA LYS A 24 1.526 -5.724 10.012 1.00 0.00 C ATOM 317 C LYS A 24 2.851 -6.476 10.078 1.00 0.00 C ATOM 318 O LYS A 24 3.619 -6.320 11.027 1.00 0.00 O ATOM 319 CB LYS A 24 0.480 -6.436 10.872 1.00 0.00 C ATOM 320 CG LYS A 24 -0.861 -5.722 10.915 1.00 0.00 C ATOM 321 CD LYS A 24 -1.930 -6.584 11.565 1.00 0.00 C ATOM 322 CE LYS A 24 -3.002 -5.734 12.230 1.00 0.00 C ATOM 323 NZ LYS A 24 -4.111 -6.566 12.775 1.00 0.00 N ATOM 0 H LYS A 24 0.060 -5.787 8.514 1.00 0.00 H new ATOM 0 HA LYS A 24 1.681 -4.717 10.398 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.332 -7.445 10.488 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.863 -6.534 11.888 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.760 -4.788 11.468 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.168 -5.461 9.902 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.388 -7.227 10.813 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.471 -7.238 12.306 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.555 -5.151 13.036 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.403 -5.024 11.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.821 -5.950 13.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.554 -7.103 12.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.733 -7.227 13.484 1.00 0.00 H new ATOM 337 N LYS A 25 3.114 -7.292 9.063 1.00 0.00 N ATOM 338 CA LYS A 25 4.348 -8.067 9.003 1.00 0.00 C ATOM 339 C LYS A 25 5.479 -7.242 8.398 1.00 0.00 C ATOM 340 O LYS A 25 6.546 -7.099 8.997 1.00 0.00 O ATOM 341 CB LYS A 25 4.135 -9.341 8.182 1.00 0.00 C ATOM 342 CG LYS A 25 5.267 -10.345 8.313 1.00 0.00 C ATOM 343 CD LYS A 25 5.397 -10.855 9.739 1.00 0.00 C ATOM 344 CE LYS A 25 6.206 -12.142 9.799 1.00 0.00 C ATOM 345 NZ LYS A 25 6.058 -12.829 11.112 1.00 0.00 N ATOM 0 H LYS A 25 2.489 -7.434 8.270 1.00 0.00 H new ATOM 0 HA LYS A 25 4.626 -8.341 10.021 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.204 -9.813 8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.019 -9.072 7.132 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.090 -11.184 7.640 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.204 -9.881 8.005 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.875 -10.094 10.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.405 -11.028 10.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.884 -12.811 9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.258 -11.918 9.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.624 -13.701 11.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.389 -12.201 11.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.058 -13.066 11.269 1.00 0.00 H new ATOM 359 N PHE A 26 5.240 -6.701 7.208 1.00 0.00 N ATOM 360 CA PHE A 26 6.239 -5.890 6.522 1.00 0.00 C ATOM 361 C PHE A 26 6.781 -4.801 7.443 1.00 0.00 C ATOM 362 O PHE A 26 7.977 -4.509 7.439 1.00 0.00 O ATOM 363 CB PHE A 26 5.639 -5.258 5.265 1.00 0.00 C ATOM 364 CG PHE A 26 6.397 -4.057 4.777 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.109 -2.793 5.267 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.398 -4.191 3.828 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.805 -1.686 4.819 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.097 -3.088 3.376 1.00 0.00 C ATOM 369 CZ PHE A 26 7.801 -1.834 3.874 1.00 0.00 C ATOM 0 H PHE A 26 4.363 -6.810 6.699 1.00 0.00 H new ATOM 0 HA PHE A 26 7.064 -6.542 6.234 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.608 -6.005 4.472 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.608 -4.968 5.470 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.332 -2.672 6.007 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.635 -5.169 3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.570 -0.706 5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.873 -3.206 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.348 -0.971 3.525 1.00 0.00 H new ATOM 379 N GLU A 27 5.892 -4.204 8.231 1.00 0.00 N ATOM 380 CA GLU A 27 6.281 -3.146 9.156 1.00 0.00 C ATOM 381 C GLU A 27 7.372 -3.629 10.108 1.00 0.00 C ATOM 382 O GLU A 27 8.406 -2.980 10.268 1.00 0.00 O ATOM 383 CB GLU A 27 5.068 -2.665 9.955 1.00 0.00 C ATOM 384 CG GLU A 27 3.883 -2.277 9.087 1.00 0.00 C ATOM 385 CD GLU A 27 4.116 -0.988 8.323 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.971 -0.188 8.755 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.443 -0.781 7.292 1.00 0.00 O ATOM 0 H GLU A 27 4.899 -4.435 8.247 1.00 0.00 H new ATOM 0 HA GLU A 27 6.675 -2.315 8.571 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.761 -3.453 10.643 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.360 -1.808 10.562 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.676 -3.081 8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.998 -2.168 9.714 1.00 0.00 H new ATOM 394 N THR A 28 7.133 -4.774 10.740 1.00 0.00 N ATOM 395 CA THR A 28 8.092 -5.345 11.677 1.00 0.00 C ATOM 396 C THR A 28 9.304 -5.911 10.947 1.00 0.00 C ATOM 397 O THR A 28 10.389 -6.019 11.518 1.00 0.00 O ATOM 398 CB THR A 28 7.452 -6.459 12.527 1.00 0.00 C ATOM 399 OG1 THR A 28 6.870 -7.452 11.675 1.00 0.00 O ATOM 400 CG2 THR A 28 6.388 -5.890 13.453 1.00 0.00 C ATOM 0 H THR A 28 6.283 -5.324 10.620 1.00 0.00 H new ATOM 0 HA THR A 28 8.412 -4.536 12.333 1.00 0.00 H new ATOM 0 HB THR A 28 8.233 -6.916 13.135 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.978 -7.183 10.739 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.951 -6.695 14.043 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.841 -5.156 14.120 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.609 -5.410 12.861 1.00 0.00 H new ATOM 408 N GLN A 29 9.113 -6.270 9.681 1.00 0.00 N ATOM 409 CA GLN A 29 10.192 -6.825 8.874 1.00 0.00 C ATOM 410 C GLN A 29 9.895 -6.668 7.386 1.00 0.00 C ATOM 411 O GLN A 29 9.011 -7.332 6.845 1.00 0.00 O ATOM 412 CB GLN A 29 10.402 -8.302 9.210 1.00 0.00 C ATOM 413 CG GLN A 29 11.840 -8.767 9.042 1.00 0.00 C ATOM 414 CD GLN A 29 11.958 -10.275 8.944 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.160 -11.011 9.525 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.958 -10.744 8.207 1.00 0.00 N ATOM 0 H GLN A 29 8.221 -6.186 9.193 1.00 0.00 H new ATOM 0 HA GLN A 29 11.104 -6.274 9.105 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.090 -8.480 10.239 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.757 -8.906 8.572 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.262 -8.314 8.145 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.433 -8.414 9.886 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.596 -10.098 7.743 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.088 -11.751 8.105 1.00 0.00 H new ATOM 425 N LYS A 30 10.639 -5.784 6.729 1.00 0.00 N ATOM 426 CA LYS A 30 10.457 -5.539 5.304 1.00 0.00 C ATOM 427 C LYS A 30 10.660 -6.820 4.501 1.00 0.00 C ATOM 428 O LYS A 30 10.061 -7.001 3.441 1.00 0.00 O ATOM 429 CB LYS A 30 11.433 -4.463 4.822 1.00 0.00 C ATOM 430 CG LYS A 30 11.412 -3.201 5.666 1.00 0.00 C ATOM 431 CD LYS A 30 10.089 -2.464 5.535 1.00 0.00 C ATOM 432 CE LYS A 30 9.922 -1.420 6.628 1.00 0.00 C ATOM 433 NZ LYS A 30 9.631 -2.041 7.949 1.00 0.00 N ATOM 0 H LYS A 30 11.374 -5.225 7.162 1.00 0.00 H new ATOM 0 HA LYS A 30 9.436 -5.191 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.443 -4.874 4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.195 -4.204 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.584 -3.458 6.711 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.227 -2.545 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.035 -1.982 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.267 -3.178 5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.830 -0.822 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.113 -0.740 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.107 -1.366 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.058 -2.898 7.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.524 -2.293 8.418 1.00 0.00 H new ATOM 447 N TYR A 31 11.506 -7.706 5.014 1.00 0.00 N ATOM 448 CA TYR A 31 11.788 -8.970 4.344 1.00 0.00 C ATOM 449 C TYR A 31 11.446 -10.153 5.246 1.00 0.00 C ATOM 450 O TYR A 31 11.323 -10.006 6.462 1.00 0.00 O ATOM 451 CB TYR A 31 13.260 -9.037 3.934 1.00 0.00 C ATOM 452 CG TYR A 31 13.552 -8.361 2.613 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.739 -6.987 2.539 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.641 -9.098 1.438 1.00 0.00 C ATOM 455 CE1 TYR A 31 14.005 -6.365 1.335 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.908 -8.486 0.229 1.00 0.00 C ATOM 457 CZ TYR A 31 14.089 -7.119 0.182 1.00 0.00 C ATOM 458 OH TYR A 31 14.355 -6.504 -1.019 1.00 0.00 O ATOM 0 H TYR A 31 12.008 -7.572 5.892 1.00 0.00 H new ATOM 0 HA TYR A 31 11.166 -9.025 3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.867 -8.573 4.712 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.564 -10.082 3.873 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.675 -6.394 3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.499 -10.168 1.471 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.146 -5.295 1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.975 -9.074 -0.674 1.00 0.00 H new ATOM 0 HH TYR A 31 14.382 -7.176 -1.732 1.00 0.00 H new ATOM 468 N LEU A 32 11.294 -11.325 4.640 1.00 0.00 N ATOM 469 CA LEU A 32 10.966 -12.535 5.386 1.00 0.00 C ATOM 470 C LEU A 32 11.661 -13.752 4.783 1.00 0.00 C ATOM 471 O LEU A 32 11.490 -14.055 3.603 1.00 0.00 O ATOM 472 CB LEU A 32 9.452 -12.754 5.402 1.00 0.00 C ATOM 473 CG LEU A 32 8.618 -11.632 6.019 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.181 -11.702 5.527 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.668 -11.704 7.539 1.00 0.00 C ATOM 0 H LEU A 32 11.393 -11.463 3.634 1.00 0.00 H new ATOM 0 HA LEU A 32 11.319 -12.408 6.409 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.116 -12.907 4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.244 -13.675 5.946 1.00 0.00 H new ATOM 0 HG LEU A 32 9.041 -10.677 5.706 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.603 -10.895 5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.163 -11.600 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.746 -12.661 5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.069 -10.898 7.961 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.271 -12.663 7.871 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.700 -11.603 7.874 1.00 0.00 H new ATOM 487 N SER A 33 12.445 -14.446 5.603 1.00 0.00 N ATOM 488 CA SER A 33 13.167 -15.629 5.150 1.00 0.00 C ATOM 489 C SER A 33 12.200 -16.697 4.648 1.00 0.00 C ATOM 490 O SER A 33 11.036 -16.752 5.045 1.00 0.00 O ATOM 491 CB SER A 33 14.025 -16.193 6.284 1.00 0.00 C ATOM 492 OG SER A 33 14.635 -15.153 7.029 1.00 0.00 O ATOM 0 H SER A 33 12.596 -14.209 6.584 1.00 0.00 H new ATOM 0 HA SER A 33 13.816 -15.335 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.407 -16.802 6.943 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.793 -16.848 5.872 1.00 0.00 H new ATOM 0 HG SER A 33 15.176 -15.540 7.749 1.00 0.00 H new ATOM 498 N PRO A 34 12.693 -17.567 3.755 1.00 0.00 N ATOM 499 CA PRO A 34 11.891 -18.650 3.179 1.00 0.00 C ATOM 500 C PRO A 34 11.126 -19.432 4.241 1.00 0.00 C ATOM 501 O PRO A 34 9.946 -19.747 4.085 1.00 0.00 O ATOM 502 CB PRO A 34 12.934 -19.544 2.504 1.00 0.00 C ATOM 503 CG PRO A 34 14.070 -18.632 2.191 1.00 0.00 C ATOM 504 CD PRO A 34 14.072 -17.561 3.238 1.00 0.00 C ATOM 0 HA PRO A 34 11.128 -18.274 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.247 -20.354 3.163 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.535 -20.004 1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.014 -19.177 2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.955 -18.200 1.197 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.795 -17.774 4.026 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.336 -16.591 2.817 1.00 0.00 H new ATOM 512 N PRO A 35 11.811 -19.754 5.348 1.00 0.00 N ATOM 513 CA PRO A 35 11.214 -20.503 6.459 1.00 0.00 C ATOM 514 C PRO A 35 9.860 -19.939 6.876 1.00 0.00 C ATOM 515 O PRO A 35 8.912 -20.688 7.109 1.00 0.00 O ATOM 516 CB PRO A 35 12.234 -20.335 7.588 1.00 0.00 C ATOM 517 CG PRO A 35 13.532 -20.102 6.894 1.00 0.00 C ATOM 518 CD PRO A 35 13.220 -19.411 5.602 1.00 0.00 C ATOM 0 HA PRO A 35 11.019 -21.542 6.193 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.975 -19.497 8.234 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.276 -21.223 8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.193 -19.491 7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.047 -21.045 6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.361 -18.333 5.681 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.867 -19.758 4.797 1.00 0.00 H new ATOM 526 N GLU A 36 9.777 -18.616 6.968 1.00 0.00 N ATOM 527 CA GLU A 36 8.538 -17.953 7.358 1.00 0.00 C ATOM 528 C GLU A 36 7.608 -17.790 6.160 1.00 0.00 C ATOM 529 O GLU A 36 6.531 -18.385 6.112 1.00 0.00 O ATOM 530 CB GLU A 36 8.837 -16.586 7.976 1.00 0.00 C ATOM 531 CG GLU A 36 9.989 -16.604 8.967 1.00 0.00 C ATOM 532 CD GLU A 36 9.532 -16.884 10.386 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.621 -17.720 10.561 1.00 0.00 O ATOM 534 OE2 GLU A 36 10.086 -16.269 11.320 1.00 0.00 O ATOM 0 H GLU A 36 10.553 -17.982 6.778 1.00 0.00 H new ATOM 0 HA GLU A 36 8.040 -18.577 8.100 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.066 -15.879 7.179 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.942 -16.221 8.479 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.711 -17.362 8.665 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.504 -15.644 8.938 1.00 0.00 H new ATOM 541 N ARG A 37 8.032 -16.981 5.195 1.00 0.00 N ATOM 542 CA ARG A 37 7.237 -16.738 3.997 1.00 0.00 C ATOM 543 C ARG A 37 6.474 -17.993 3.587 1.00 0.00 C ATOM 544 O ARG A 37 5.355 -17.915 3.078 1.00 0.00 O ATOM 545 CB ARG A 37 8.135 -16.275 2.848 1.00 0.00 C ATOM 546 CG ARG A 37 7.392 -15.510 1.765 1.00 0.00 C ATOM 547 CD ARG A 37 8.179 -15.482 0.464 1.00 0.00 C ATOM 548 NE ARG A 37 8.714 -16.796 0.119 1.00 0.00 N ATOM 549 CZ ARG A 37 9.765 -16.977 -0.673 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.390 -15.933 -1.200 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.192 -18.205 -0.940 1.00 0.00 N ATOM 0 H ARG A 37 8.922 -16.483 5.219 1.00 0.00 H new ATOM 0 HA ARG A 37 6.515 -15.953 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.927 -15.643 3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.617 -17.145 2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.420 -15.972 1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.206 -14.490 2.101 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.535 -15.130 -0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.998 -14.769 0.551 1.00 0.00 H new ATOM 0 HE ARG A 37 8.256 -17.620 0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.064 -14.988 -0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.197 -16.075 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.713 -19.010 -0.537 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.999 -18.343 -1.548 1.00 0.00 H new ATOM 565 N LYS A 38 7.085 -19.151 3.812 1.00 0.00 N ATOM 566 CA LYS A 38 6.465 -20.425 3.468 1.00 0.00 C ATOM 567 C LYS A 38 5.243 -20.689 4.342 1.00 0.00 C ATOM 568 O LYS A 38 4.171 -21.030 3.840 1.00 0.00 O ATOM 569 CB LYS A 38 7.473 -21.566 3.624 1.00 0.00 C ATOM 570 CG LYS A 38 8.408 -21.718 2.437 1.00 0.00 C ATOM 571 CD LYS A 38 9.573 -22.639 2.759 1.00 0.00 C ATOM 572 CE LYS A 38 10.692 -22.499 1.739 1.00 0.00 C ATOM 573 NZ LYS A 38 10.400 -23.252 0.488 1.00 0.00 N ATOM 0 H LYS A 38 8.011 -19.233 4.232 1.00 0.00 H new ATOM 0 HA LYS A 38 6.142 -20.374 2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.065 -21.396 4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.931 -22.500 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.855 -22.114 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.787 -20.739 2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.955 -22.410 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.226 -23.672 2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.838 -21.445 1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.625 -22.861 2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.187 -23.131 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.286 -24.262 0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.523 -22.890 0.061 1.00 0.00 H new ATOM 587 N ARG A 39 5.411 -20.528 5.650 1.00 0.00 N ATOM 588 CA ARG A 39 4.321 -20.749 6.593 1.00 0.00 C ATOM 589 C ARG A 39 3.252 -19.670 6.451 1.00 0.00 C ATOM 590 O ARG A 39 2.055 -19.952 6.523 1.00 0.00 O ATOM 591 CB ARG A 39 4.855 -20.768 8.027 1.00 0.00 C ATOM 592 CG ARG A 39 4.850 -19.404 8.696 1.00 0.00 C ATOM 593 CD ARG A 39 5.775 -19.372 9.903 1.00 0.00 C ATOM 594 NE ARG A 39 5.105 -19.829 11.118 1.00 0.00 N ATOM 595 CZ ARG A 39 4.120 -19.162 11.709 1.00 0.00 C ATOM 596 NH1 ARG A 39 3.692 -18.015 11.200 1.00 0.00 N ATOM 597 NH2 ARG A 39 3.561 -19.643 12.812 1.00 0.00 N ATOM 0 H ARG A 39 6.291 -20.245 6.081 1.00 0.00 H new ATOM 0 HA ARG A 39 3.869 -21.715 6.368 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.254 -21.457 8.621 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.873 -21.157 8.022 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.160 -18.644 7.978 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.836 -19.154 9.007 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.644 -20.000 9.710 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.142 -18.357 10.052 1.00 0.00 H new ATOM 0 HE ARG A 39 5.410 -20.708 11.535 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.119 -17.642 10.352 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.935 -17.505 11.656 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.888 -20.525 13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.805 -19.131 13.266 1.00 0.00 H new ATOM 611 N LEU A 40 3.691 -18.432 6.250 1.00 0.00 N ATOM 612 CA LEU A 40 2.773 -17.309 6.098 1.00 0.00 C ATOM 613 C LEU A 40 1.800 -17.553 4.949 1.00 0.00 C ATOM 614 O LEU A 40 0.583 -17.520 5.135 1.00 0.00 O ATOM 615 CB LEU A 40 3.552 -16.016 5.855 1.00 0.00 C ATOM 616 CG LEU A 40 2.777 -14.715 6.067 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.406 -14.547 7.533 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.591 -13.524 5.582 1.00 0.00 C ATOM 0 H LEU A 40 4.678 -18.181 6.189 1.00 0.00 H new ATOM 0 HA LEU A 40 2.201 -17.213 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.420 -16.009 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.928 -16.029 4.832 1.00 0.00 H new ATOM 0 HG LEU A 40 1.858 -14.764 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.855 -13.616 7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.784 -15.384 7.849 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.313 -14.520 8.137 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.024 -12.607 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.527 -13.473 6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.806 -13.639 4.520 1.00 0.00 H new ATOM 630 N ALA A 41 2.344 -17.800 3.762 1.00 0.00 N ATOM 631 CA ALA A 41 1.524 -18.054 2.584 1.00 0.00 C ATOM 632 C ALA A 41 0.434 -19.077 2.884 1.00 0.00 C ATOM 633 O ALA A 41 -0.609 -19.100 2.229 1.00 0.00 O ATOM 634 CB ALA A 41 2.393 -18.529 1.429 1.00 0.00 C ATOM 0 H ALA A 41 3.349 -17.830 3.591 1.00 0.00 H new ATOM 0 HA ALA A 41 1.040 -17.119 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.768 -18.715 0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.131 -17.763 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.903 -19.449 1.712 1.00 0.00 H new ATOM 640 N LYS A 42 0.682 -19.925 3.877 1.00 0.00 N ATOM 641 CA LYS A 42 -0.279 -20.951 4.265 1.00 0.00 C ATOM 642 C LYS A 42 -1.263 -20.413 5.298 1.00 0.00 C ATOM 643 O LYS A 42 -2.424 -20.819 5.333 1.00 0.00 O ATOM 644 CB LYS A 42 0.450 -22.174 4.828 1.00 0.00 C ATOM 645 CG LYS A 42 -0.483 -23.242 5.370 1.00 0.00 C ATOM 646 CD LYS A 42 -1.171 -24.003 4.248 1.00 0.00 C ATOM 647 CE LYS A 42 -1.614 -25.385 4.702 1.00 0.00 C ATOM 648 NZ LYS A 42 -2.944 -25.350 5.371 1.00 0.00 N ATOM 0 H LYS A 42 1.541 -19.922 4.428 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.838 -21.245 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.070 -22.609 4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.121 -21.852 5.624 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.081 -23.938 5.991 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.234 -22.780 6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.036 -23.438 3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.491 -24.098 3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.658 -26.053 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.873 -25.797 5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.210 -26.311 5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.896 -24.733 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.656 -24.981 4.709 1.00 0.00 H new ATOM 662 N MET A 43 -0.792 -19.495 6.136 1.00 0.00 N ATOM 663 CA MET A 43 -1.633 -18.900 7.167 1.00 0.00 C ATOM 664 C MET A 43 -2.638 -17.928 6.556 1.00 0.00 C ATOM 665 O MET A 43 -3.831 -17.980 6.859 1.00 0.00 O ATOM 666 CB MET A 43 -0.771 -18.175 8.203 1.00 0.00 C ATOM 667 CG MET A 43 -1.537 -17.146 9.019 1.00 0.00 C ATOM 668 SD MET A 43 -0.783 -16.834 10.626 1.00 0.00 S ATOM 669 CE MET A 43 0.140 -15.338 10.282 1.00 0.00 C ATOM 0 H MET A 43 0.167 -19.148 6.121 1.00 0.00 H new ATOM 0 HA MET A 43 -2.183 -19.702 7.659 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.334 -18.910 8.879 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.056 -17.680 7.693 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.591 -16.212 8.460 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.561 -17.491 9.163 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.205 -15.530 10.410 1.00 0.00 H new ATOM 0 HE2 MET A 43 -0.051 -15.020 9.257 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.172 -14.552 10.969 1.00 0.00 H new ATOM 679 N LEU A 44 -2.150 -17.044 5.694 1.00 0.00 N ATOM 680 CA LEU A 44 -3.005 -16.060 5.040 1.00 0.00 C ATOM 681 C LEU A 44 -3.566 -16.610 3.732 1.00 0.00 C ATOM 682 O LEU A 44 -4.191 -15.883 2.960 1.00 0.00 O ATOM 683 CB LEU A 44 -2.223 -14.773 4.771 1.00 0.00 C ATOM 684 CG LEU A 44 -1.477 -14.179 5.966 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.468 -13.140 5.503 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.457 -13.569 6.958 1.00 0.00 C ATOM 0 H LEU A 44 -1.166 -16.988 5.431 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.838 -15.839 5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.501 -14.969 3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.917 -14.023 4.392 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.937 -14.982 6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.053 -12.728 6.367 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.254 -13.607 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.986 -12.339 4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.908 -13.151 7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.026 -12.779 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.140 -14.340 7.315 1.00 0.00 H new ATOM 698 N GLN A 45 -3.339 -17.897 3.492 1.00 0.00 N ATOM 699 CA GLN A 45 -3.823 -18.544 2.278 1.00 0.00 C ATOM 700 C GLN A 45 -3.279 -17.848 1.036 1.00 0.00 C ATOM 701 O GLN A 45 -3.948 -17.783 0.003 1.00 0.00 O ATOM 702 CB GLN A 45 -5.353 -18.542 2.249 1.00 0.00 C ATOM 703 CG GLN A 45 -5.986 -19.023 3.545 1.00 0.00 C ATOM 704 CD GLN A 45 -7.501 -18.990 3.501 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.139 -19.912 2.992 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.087 -17.925 4.036 1.00 0.00 N ATOM 0 H GLN A 45 -2.823 -18.512 4.121 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.468 -19.574 2.280 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.703 -17.532 2.036 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.694 -19.176 1.431 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.654 -20.041 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.636 -18.401 4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.520 -17.184 4.447 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.104 -17.848 4.035 1.00 0.00 H new ATOM 715 N LEU A 46 -2.061 -17.328 1.141 1.00 0.00 N ATOM 716 CA LEU A 46 -1.425 -16.635 0.025 1.00 0.00 C ATOM 717 C LEU A 46 -0.323 -17.491 -0.590 1.00 0.00 C ATOM 718 O LEU A 46 0.153 -18.445 0.026 1.00 0.00 O ATOM 719 CB LEU A 46 -0.848 -15.297 0.492 1.00 0.00 C ATOM 720 CG LEU A 46 -1.782 -14.418 1.325 1.00 0.00 C ATOM 721 CD1 LEU A 46 -0.997 -13.316 2.020 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.878 -13.825 0.451 1.00 0.00 C ATOM 0 H LEU A 46 -1.494 -17.373 1.987 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.183 -16.450 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.050 -15.496 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.537 -14.732 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.251 -15.040 2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.677 -12.700 2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.250 -13.761 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.501 -12.696 1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.533 -13.203 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.428 -13.218 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.459 -14.630 -0.000 1.00 0.00 H new ATOM 734 N SER A 47 0.081 -17.141 -1.807 1.00 0.00 N ATOM 735 CA SER A 47 1.127 -17.878 -2.506 1.00 0.00 C ATOM 736 C SER A 47 2.504 -17.304 -2.185 1.00 0.00 C ATOM 737 O SER A 47 2.678 -16.088 -2.112 1.00 0.00 O ATOM 738 CB SER A 47 0.885 -17.839 -4.017 1.00 0.00 C ATOM 739 OG SER A 47 0.047 -18.905 -4.427 1.00 0.00 O ATOM 0 H SER A 47 -0.300 -16.352 -2.329 1.00 0.00 H new ATOM 0 HA SER A 47 1.096 -18.913 -2.167 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.429 -16.888 -4.291 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.838 -17.899 -4.543 1.00 0.00 H new ATOM 0 HG SER A 47 -0.094 -18.857 -5.396 1.00 0.00 H new ATOM 745 N GLU A 48 3.477 -18.189 -1.994 1.00 0.00 N ATOM 746 CA GLU A 48 4.838 -17.770 -1.680 1.00 0.00 C ATOM 747 C GLU A 48 5.278 -16.624 -2.586 1.00 0.00 C ATOM 748 O GLU A 48 6.049 -15.755 -2.177 1.00 0.00 O ATOM 749 CB GLU A 48 5.804 -18.948 -1.824 1.00 0.00 C ATOM 750 CG GLU A 48 5.884 -19.824 -0.586 1.00 0.00 C ATOM 751 CD GLU A 48 6.679 -21.094 -0.820 1.00 0.00 C ATOM 752 OE1 GLU A 48 6.135 -22.028 -1.446 1.00 0.00 O ATOM 753 OE2 GLU A 48 7.845 -21.154 -0.378 1.00 0.00 O ATOM 0 H GLU A 48 3.349 -19.199 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 48 4.854 -17.420 -0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.495 -19.559 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.799 -18.565 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.341 -19.258 0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.876 -20.085 -0.264 1.00 0.00 H new ATOM 760 N ARG A 49 4.783 -16.629 -3.820 1.00 0.00 N ATOM 761 CA ARG A 49 5.125 -15.591 -4.785 1.00 0.00 C ATOM 762 C ARG A 49 4.457 -14.269 -4.422 1.00 0.00 C ATOM 763 O ARG A 49 5.034 -13.199 -4.611 1.00 0.00 O ATOM 764 CB ARG A 49 4.706 -16.017 -6.193 1.00 0.00 C ATOM 765 CG ARG A 49 4.609 -14.861 -7.175 1.00 0.00 C ATOM 766 CD ARG A 49 4.089 -15.321 -8.528 1.00 0.00 C ATOM 767 NE ARG A 49 4.537 -14.451 -9.612 1.00 0.00 N ATOM 768 CZ ARG A 49 5.796 -14.387 -10.030 1.00 0.00 C ATOM 769 NH1 ARG A 49 6.727 -15.138 -9.458 1.00 0.00 N ATOM 770 NH2 ARG A 49 6.126 -13.570 -11.022 1.00 0.00 N ATOM 0 H ARG A 49 4.144 -17.340 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 49 6.206 -15.450 -4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.423 -16.745 -6.572 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.740 -16.519 -6.139 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.948 -14.094 -6.772 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.591 -14.403 -7.298 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.426 -16.340 -8.718 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.999 -15.344 -8.509 1.00 0.00 H new ATOM 0 HE ARG A 49 3.845 -13.860 -10.073 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.477 -15.767 -8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.693 -15.087 -9.781 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.413 -12.990 -11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.093 -13.521 -11.342 1.00 0.00 H new ATOM 784 N GLN A 50 3.237 -14.352 -3.900 1.00 0.00 N ATOM 785 CA GLN A 50 2.490 -13.161 -3.512 1.00 0.00 C ATOM 786 C GLN A 50 3.101 -12.515 -2.272 1.00 0.00 C ATOM 787 O GLN A 50 3.062 -11.295 -2.112 1.00 0.00 O ATOM 788 CB GLN A 50 1.026 -13.515 -3.248 1.00 0.00 C ATOM 789 CG GLN A 50 0.160 -13.498 -4.498 1.00 0.00 C ATOM 790 CD GLN A 50 -1.311 -13.693 -4.191 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.109 -12.762 -4.301 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.680 -14.909 -3.805 1.00 0.00 N ATOM 0 H GLN A 50 2.745 -15.231 -3.736 1.00 0.00 H new ATOM 0 HA GLN A 50 2.541 -12.447 -4.334 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.976 -14.505 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.616 -12.812 -2.523 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.296 -12.549 -5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.493 -14.283 -5.177 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.986 -15.652 -3.727 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.658 -15.100 -3.586 1.00 0.00 H new ATOM 801 N VAL A 51 3.664 -13.342 -1.397 1.00 0.00 N ATOM 802 CA VAL A 51 4.284 -12.852 -0.172 1.00 0.00 C ATOM 803 C VAL A 51 5.709 -12.376 -0.429 1.00 0.00 C ATOM 804 O VAL A 51 6.251 -11.566 0.323 1.00 0.00 O ATOM 805 CB VAL A 51 4.306 -13.938 0.920 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.848 -13.374 2.224 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.915 -14.521 1.119 1.00 0.00 C ATOM 0 H VAL A 51 3.703 -14.355 -1.514 1.00 0.00 H new ATOM 0 HA VAL A 51 3.681 -12.013 0.173 1.00 0.00 H new ATOM 0 HB VAL A 51 4.969 -14.741 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.856 -14.156 2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.863 -13.009 2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.214 -12.552 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.949 -15.287 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.229 -13.730 1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.570 -14.965 0.185 1.00 0.00 H new ATOM 817 N LYS A 52 6.313 -12.886 -1.498 1.00 0.00 N ATOM 818 CA LYS A 52 7.676 -12.513 -1.857 1.00 0.00 C ATOM 819 C LYS A 52 7.685 -11.272 -2.744 1.00 0.00 C ATOM 820 O LYS A 52 8.642 -10.497 -2.737 1.00 0.00 O ATOM 821 CB LYS A 52 8.371 -13.672 -2.577 1.00 0.00 C ATOM 822 CG LYS A 52 8.191 -13.646 -4.085 1.00 0.00 C ATOM 823 CD LYS A 52 9.267 -12.812 -4.760 1.00 0.00 C ATOM 824 CE LYS A 52 10.484 -13.653 -5.115 1.00 0.00 C ATOM 825 NZ LYS A 52 11.272 -13.048 -6.223 1.00 0.00 N ATOM 0 H LYS A 52 5.880 -13.559 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 52 8.218 -12.286 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.436 -13.646 -2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.984 -14.614 -2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.221 -14.664 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.209 -13.241 -4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.862 -12.356 -5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.566 -11.998 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.119 -13.762 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.162 -14.654 -5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.092 -13.651 -6.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.674 -12.967 -7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.601 -12.103 -5.939 1.00 0.00 H new ATOM 839 N THR A 53 6.612 -11.088 -3.507 1.00 0.00 N ATOM 840 CA THR A 53 6.496 -9.941 -4.399 1.00 0.00 C ATOM 841 C THR A 53 5.938 -8.727 -3.664 1.00 0.00 C ATOM 842 O THR A 53 6.538 -7.653 -3.675 1.00 0.00 O ATOM 843 CB THR A 53 5.592 -10.257 -5.606 1.00 0.00 C ATOM 844 OG1 THR A 53 6.254 -11.170 -6.488 1.00 0.00 O ATOM 845 CG2 THR A 53 5.233 -8.985 -6.360 1.00 0.00 C ATOM 0 H THR A 53 5.811 -11.719 -3.525 1.00 0.00 H new ATOM 0 HA THR A 53 7.501 -9.716 -4.756 1.00 0.00 H new ATOM 0 HB THR A 53 4.674 -10.712 -5.235 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.104 -12.088 -6.181 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.594 -9.233 -7.208 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.704 -8.304 -5.694 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.144 -8.506 -6.719 1.00 0.00 H new ATOM 853 N TRP A 54 4.787 -8.906 -3.026 1.00 0.00 N ATOM 854 CA TRP A 54 4.148 -7.824 -2.285 1.00 0.00 C ATOM 855 C TRP A 54 5.166 -7.070 -1.437 1.00 0.00 C ATOM 856 O TRP A 54 5.413 -5.883 -1.656 1.00 0.00 O ATOM 857 CB TRP A 54 3.035 -8.377 -1.394 1.00 0.00 C ATOM 858 CG TRP A 54 2.170 -7.311 -0.793 1.00 0.00 C ATOM 859 CD1 TRP A 54 1.034 -6.776 -1.331 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.373 -6.648 0.460 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.519 -5.821 -0.488 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.321 -5.724 0.618 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.339 -6.746 1.465 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.211 -4.906 1.739 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.229 -5.933 2.576 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.171 -5.023 2.707 1.00 0.00 C ATOM 0 H TRP A 54 4.277 -9.789 -3.007 1.00 0.00 H new ATOM 0 HA TRP A 54 3.716 -7.129 -3.005 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.412 -9.053 -1.980 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.480 -8.968 -0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.604 -7.062 -2.280 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.324 -5.273 -0.658 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.157 -7.445 1.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.397 -4.204 1.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 3.971 -6.000 3.358 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.112 -4.402 3.589 1.00 0.00 H new ATOM 877 N PHE A 55 5.756 -7.764 -0.470 1.00 0.00 N ATOM 878 CA PHE A 55 6.748 -7.159 0.411 1.00 0.00 C ATOM 879 C PHE A 55 7.754 -6.336 -0.388 1.00 0.00 C ATOM 880 O PHE A 55 7.950 -5.150 -0.123 1.00 0.00 O ATOM 881 CB PHE A 55 7.477 -8.239 1.212 1.00 0.00 C ATOM 882 CG PHE A 55 6.703 -8.728 2.403 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.559 -9.492 2.236 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.118 -8.421 3.689 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.845 -9.944 3.330 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.408 -8.870 4.786 1.00 0.00 C ATOM 887 CZ PHE A 55 5.269 -9.631 4.607 1.00 0.00 C ATOM 0 H PHE A 55 5.564 -8.747 -0.276 1.00 0.00 H new ATOM 0 HA PHE A 55 6.228 -6.495 1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.692 -9.083 0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.436 -7.845 1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.221 -9.737 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.006 -7.824 3.835 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.957 -10.541 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.743 -8.626 5.783 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.711 -9.980 5.463 1.00 0.00 H new