USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 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 52 LYS NZ :NH3+ 166:sc= 0.297 (180deg=-0.278) USER MOD Set 1.2: A 53 THR OG1 : rot 180:sc= 0.277 USER MOD Set 2.1: A 15 SER OG : rot 27:sc= 0.0373 USER MOD Set 2.2: A 18 GLN : amide:sc= -5.56! C(o=-5.5!,f=-7.6!) USER MOD Single : A 16 ASN : amide:sc= -0.0457 K(o=-0.046,f=-1) USER MOD Single : A 19 THR OG1 : rot 77:sc= 0.153 USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.647) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 2:sc= 1.18 USER MOD Single : A 29 GLN : amide:sc= -4.84! C(o=-4.8!,f=-5!) USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= -0.0982 (180deg=-0.91) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0175 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= -0.0304 (180deg=-0.222) USER MOD Single : A 43 MET CE :methyl 145:sc= -0.101 (180deg=-1.37!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.116 -10.549 -0.213 1.00 0.00 N ATOM 180 CA SER A 15 -8.296 -10.511 0.642 1.00 0.00 C ATOM 181 C SER A 15 -8.174 -9.408 1.689 1.00 0.00 C ATOM 182 O SER A 15 -7.075 -9.076 2.130 1.00 0.00 O ATOM 183 CB SER A 15 -8.497 -11.862 1.330 1.00 0.00 C ATOM 184 OG SER A 15 -8.700 -12.894 0.379 1.00 0.00 O ATOM 0 HA SER A 15 -9.161 -10.298 0.015 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.626 -12.094 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.354 -11.808 2.001 1.00 0.00 H new ATOM 0 HG SER A 15 -8.260 -12.654 -0.463 1.00 0.00 H new ATOM 190 N ASN A 16 -9.311 -8.844 2.081 1.00 0.00 N ATOM 191 CA ASN A 16 -9.333 -7.777 3.075 1.00 0.00 C ATOM 192 C ASN A 16 -8.360 -8.074 4.213 1.00 0.00 C ATOM 193 O ASN A 16 -7.383 -7.352 4.412 1.00 0.00 O ATOM 194 CB ASN A 16 -10.747 -7.599 3.632 1.00 0.00 C ATOM 195 CG ASN A 16 -10.946 -6.242 4.280 1.00 0.00 C ATOM 196 OD1 ASN A 16 -10.386 -5.241 3.835 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.748 -6.204 5.338 1.00 0.00 N ATOM 0 H ASN A 16 -10.230 -9.108 1.726 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.023 -6.853 2.587 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.470 -7.724 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.947 -8.381 4.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.920 -5.319 5.816 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.192 -7.059 5.673 1.00 0.00 H new ATOM 204 N ASP A 17 -8.634 -9.142 4.954 1.00 0.00 N ATOM 205 CA ASP A 17 -7.783 -9.536 6.071 1.00 0.00 C ATOM 206 C ASP A 17 -6.356 -9.799 5.599 1.00 0.00 C ATOM 207 O ASP A 17 -5.399 -9.275 6.168 1.00 0.00 O ATOM 208 CB ASP A 17 -8.346 -10.784 6.753 1.00 0.00 C ATOM 209 CG ASP A 17 -7.415 -11.331 7.817 1.00 0.00 C ATOM 210 OD1 ASP A 17 -7.026 -10.560 8.719 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.075 -12.531 7.748 1.00 0.00 O ATOM 0 H ASP A 17 -9.438 -9.750 4.802 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.764 -8.716 6.789 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.309 -10.545 7.205 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.528 -11.554 6.003 1.00 0.00 H new ATOM 216 N GLN A 18 -6.223 -10.614 4.558 1.00 0.00 N ATOM 217 CA GLN A 18 -4.912 -10.948 4.013 1.00 0.00 C ATOM 218 C GLN A 18 -4.023 -9.711 3.938 1.00 0.00 C ATOM 219 O GLN A 18 -2.917 -9.694 4.478 1.00 0.00 O ATOM 220 CB GLN A 18 -5.058 -11.570 2.623 1.00 0.00 C ATOM 221 CG GLN A 18 -5.417 -13.047 2.653 1.00 0.00 C ATOM 222 CD GLN A 18 -5.647 -13.620 1.269 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.724 -12.884 0.284 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.757 -14.941 1.185 1.00 0.00 N ATOM 0 H GLN A 18 -7.006 -11.055 4.075 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.442 -11.671 4.680 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.826 -11.029 2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.123 -11.443 2.077 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.617 -13.602 3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.316 -13.186 3.254 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.687 -15.513 2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.911 -15.383 0.279 1.00 0.00 H new ATOM 233 N THR A 19 -4.514 -8.675 3.263 1.00 0.00 N ATOM 234 CA THR A 19 -3.764 -7.434 3.116 1.00 0.00 C ATOM 235 C THR A 19 -3.376 -6.862 4.474 1.00 0.00 C ATOM 236 O THR A 19 -2.201 -6.603 4.737 1.00 0.00 O ATOM 237 CB THR A 19 -4.572 -6.379 2.338 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.042 -6.933 1.105 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.723 -5.148 2.055 1.00 0.00 C ATOM 0 H THR A 19 -5.428 -8.672 2.810 1.00 0.00 H new ATOM 0 HA THR A 19 -2.861 -7.675 2.556 1.00 0.00 H new ATOM 0 HB THR A 19 -5.423 -6.082 2.950 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.809 -7.517 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.315 -4.417 1.505 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.390 -4.711 2.997 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.855 -5.433 1.461 1.00 0.00 H new ATOM 247 N ILE A 20 -4.370 -6.667 5.335 1.00 0.00 N ATOM 248 CA ILE A 20 -4.131 -6.126 6.667 1.00 0.00 C ATOM 249 C ILE A 20 -2.890 -6.749 7.299 1.00 0.00 C ATOM 250 O ILE A 20 -1.900 -6.063 7.549 1.00 0.00 O ATOM 251 CB ILE A 20 -5.338 -6.361 7.594 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.577 -5.652 7.044 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.026 -5.877 9.003 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.877 -6.188 7.601 1.00 0.00 C ATOM 0 H ILE A 20 -5.348 -6.876 5.134 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.976 -5.053 6.549 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.543 -7.431 7.635 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.506 -4.588 7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.589 -5.749 5.958 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.889 -6.050 9.646 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.167 -6.423 9.393 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.799 -4.811 8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.713 -5.639 7.167 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.970 -7.245 7.354 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.886 -6.067 8.684 1.00 0.00 H new ATOM 266 N GLU A 21 -2.952 -8.052 7.552 1.00 0.00 N ATOM 267 CA GLU A 21 -1.833 -8.767 8.153 1.00 0.00 C ATOM 268 C GLU A 21 -0.556 -8.559 7.344 1.00 0.00 C ATOM 269 O GLU A 21 0.466 -8.125 7.877 1.00 0.00 O ATOM 270 CB GLU A 21 -2.148 -10.261 8.254 1.00 0.00 C ATOM 271 CG GLU A 21 -3.080 -10.611 9.402 1.00 0.00 C ATOM 272 CD GLU A 21 -2.906 -12.039 9.881 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.765 -12.416 10.221 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.911 -12.780 9.915 1.00 0.00 O ATOM 0 H GLU A 21 -3.765 -8.634 7.350 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.677 -8.367 9.155 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.598 -10.593 7.318 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.216 -10.813 8.373 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.899 -9.929 10.233 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.112 -10.461 9.085 1.00 0.00 H new ATOM 281 N LEU A 22 -0.623 -8.870 6.054 1.00 0.00 N ATOM 282 CA LEU A 22 0.527 -8.718 5.170 1.00 0.00 C ATOM 283 C LEU A 22 1.306 -7.449 5.503 1.00 0.00 C ATOM 284 O LEU A 22 2.529 -7.410 5.378 1.00 0.00 O ATOM 285 CB LEU A 22 0.072 -8.683 3.710 1.00 0.00 C ATOM 286 CG LEU A 22 -0.253 -10.036 3.076 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.762 -9.850 1.654 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.970 -10.940 3.093 1.00 0.00 C ATOM 0 H LEU A 22 -1.461 -9.229 5.597 1.00 0.00 H new ATOM 0 HA LEU A 22 1.184 -9.575 5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.813 -8.050 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.853 -8.205 3.118 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.039 -10.512 3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.988 -10.823 1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.665 -9.240 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.002 -9.354 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.720 -11.898 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.777 -10.471 2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.290 -11.100 4.123 1.00 0.00 H new ATOM 300 N GLU A 23 0.587 -6.415 5.928 1.00 0.00 N ATOM 301 CA GLU A 23 1.212 -5.145 6.280 1.00 0.00 C ATOM 302 C GLU A 23 1.846 -5.216 7.666 1.00 0.00 C ATOM 303 O GLU A 23 3.032 -4.932 7.834 1.00 0.00 O ATOM 304 CB GLU A 23 0.181 -4.015 6.236 1.00 0.00 C ATOM 305 CG GLU A 23 -0.475 -3.842 4.877 1.00 0.00 C ATOM 306 CD GLU A 23 -1.524 -2.747 4.871 1.00 0.00 C ATOM 307 OE1 GLU A 23 -1.139 -1.558 4.861 1.00 0.00 O ATOM 308 OE2 GLU A 23 -2.728 -3.077 4.876 1.00 0.00 O ATOM 0 H GLU A 23 -0.427 -6.431 6.037 1.00 0.00 H new ATOM 0 HA GLU A 23 1.996 -4.941 5.551 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.591 -4.210 6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.666 -3.080 6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.290 -3.612 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.936 -4.783 4.578 1.00 0.00 H new ATOM 315 N LYS A 24 1.047 -5.597 8.657 1.00 0.00 N ATOM 316 CA LYS A 24 1.528 -5.707 10.029 1.00 0.00 C ATOM 317 C LYS A 24 2.845 -6.475 10.084 1.00 0.00 C ATOM 318 O LYS A 24 3.596 -6.370 11.054 1.00 0.00 O ATOM 319 CB LYS A 24 0.482 -6.404 10.903 1.00 0.00 C ATOM 320 CG LYS A 24 -0.739 -5.547 11.190 1.00 0.00 C ATOM 321 CD LYS A 24 -1.905 -6.386 11.686 1.00 0.00 C ATOM 322 CE LYS A 24 -2.804 -5.594 12.621 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.706 -4.673 11.876 1.00 0.00 N ATOM 0 H LYS A 24 0.063 -5.835 8.535 1.00 0.00 H new ATOM 0 HA LYS A 24 1.699 -4.700 10.410 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.163 -7.323 10.411 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.944 -6.692 11.847 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.488 -4.793 11.937 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.032 -5.014 10.285 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.486 -6.742 10.835 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.526 -7.267 12.204 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.401 -6.282 13.219 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.190 -5.019 13.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.980 -3.881 12.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.211 -4.305 11.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.558 -5.189 11.576 1.00 0.00 H new ATOM 337 N LYS A 25 3.120 -7.245 9.037 1.00 0.00 N ATOM 338 CA LYS A 25 4.347 -8.028 8.964 1.00 0.00 C ATOM 339 C LYS A 25 5.493 -7.194 8.400 1.00 0.00 C ATOM 340 O LYS A 25 6.509 -6.987 9.064 1.00 0.00 O ATOM 341 CB LYS A 25 4.133 -9.271 8.097 1.00 0.00 C ATOM 342 CG LYS A 25 5.200 -10.335 8.285 1.00 0.00 C ATOM 343 CD LYS A 25 5.229 -10.850 9.714 1.00 0.00 C ATOM 344 CE LYS A 25 6.019 -12.145 9.824 1.00 0.00 C ATOM 345 NZ LYS A 25 5.758 -12.846 11.112 1.00 0.00 N ATOM 0 H LYS A 25 2.509 -7.343 8.226 1.00 0.00 H new ATOM 0 HA LYS A 25 4.610 -8.338 9.975 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.158 -9.701 8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.110 -8.973 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.013 -11.164 7.602 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.175 -9.923 8.026 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.672 -10.096 10.365 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.210 -11.014 10.064 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.758 -12.801 8.994 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.084 -11.929 9.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.315 -13.724 11.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.031 -12.230 11.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.746 -13.075 11.184 1.00 0.00 H new ATOM 359 N PHE A 26 5.322 -6.715 7.172 1.00 0.00 N ATOM 360 CA PHE A 26 6.341 -5.902 6.520 1.00 0.00 C ATOM 361 C PHE A 26 6.886 -4.843 7.474 1.00 0.00 C ATOM 362 O PHE A 26 8.083 -4.559 7.484 1.00 0.00 O ATOM 363 CB PHE A 26 5.766 -5.232 5.270 1.00 0.00 C ATOM 364 CG PHE A 26 6.565 -4.048 4.804 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.453 -2.825 5.444 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.428 -4.160 3.726 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.186 -1.734 5.016 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.164 -3.073 3.294 1.00 0.00 C ATOM 369 CZ PHE A 26 8.044 -1.858 3.940 1.00 0.00 C ATOM 0 H PHE A 26 4.487 -6.876 6.609 1.00 0.00 H new ATOM 0 HA PHE A 26 7.161 -6.558 6.228 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.715 -5.965 4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.744 -4.913 5.476 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.786 -2.723 6.287 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.527 -5.108 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.088 -0.785 5.522 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.833 -3.173 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.619 -1.007 3.605 1.00 0.00 H new ATOM 379 N GLU A 27 5.997 -4.263 8.274 1.00 0.00 N ATOM 380 CA GLU A 27 6.388 -3.235 9.231 1.00 0.00 C ATOM 381 C GLU A 27 7.448 -3.762 10.193 1.00 0.00 C ATOM 382 O GLU A 27 8.487 -3.132 10.397 1.00 0.00 O ATOM 383 CB GLU A 27 5.168 -2.747 10.016 1.00 0.00 C ATOM 384 CG GLU A 27 4.005 -2.325 9.134 1.00 0.00 C ATOM 385 CD GLU A 27 4.137 -0.898 8.637 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.903 -0.125 9.249 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.474 -0.556 7.636 1.00 0.00 O ATOM 0 H GLU A 27 5.002 -4.487 8.278 1.00 0.00 H new ATOM 0 HA GLU A 27 6.811 -2.399 8.674 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.836 -3.541 10.685 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.463 -1.905 10.642 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.939 -2.999 8.280 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.075 -2.427 9.693 1.00 0.00 H new ATOM 394 N THR A 28 7.179 -4.922 10.784 1.00 0.00 N ATOM 395 CA THR A 28 8.107 -5.534 11.726 1.00 0.00 C ATOM 396 C THR A 28 9.334 -6.087 11.009 1.00 0.00 C ATOM 397 O THR A 28 10.395 -6.246 11.610 1.00 0.00 O ATOM 398 CB THR A 28 7.435 -6.670 12.519 1.00 0.00 C ATOM 399 OG1 THR A 28 6.874 -7.632 11.618 1.00 0.00 O ATOM 400 CG2 THR A 28 6.345 -6.124 13.429 1.00 0.00 C ATOM 0 H THR A 28 6.325 -5.457 10.626 1.00 0.00 H new ATOM 0 HA THR A 28 8.416 -4.751 12.418 1.00 0.00 H new ATOM 0 HB THR A 28 8.194 -7.151 13.136 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.064 -7.365 10.694 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.885 -6.945 13.979 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.780 -5.415 14.133 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.588 -5.620 12.828 1.00 0.00 H new ATOM 408 N GLN A 29 9.180 -6.376 9.721 1.00 0.00 N ATOM 409 CA GLN A 29 10.276 -6.911 8.922 1.00 0.00 C ATOM 410 C GLN A 29 10.028 -6.684 7.435 1.00 0.00 C ATOM 411 O GLN A 29 9.130 -7.285 6.845 1.00 0.00 O ATOM 412 CB GLN A 29 10.455 -8.405 9.199 1.00 0.00 C ATOM 413 CG GLN A 29 11.892 -8.881 9.062 1.00 0.00 C ATOM 414 CD GLN A 29 11.998 -10.387 8.928 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.284 -11.133 9.599 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.891 -10.843 8.058 1.00 0.00 N ATOM 0 H GLN A 29 8.307 -6.249 9.209 1.00 0.00 H new ATOM 0 HA GLN A 29 11.188 -6.384 9.204 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.103 -8.624 10.207 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.826 -8.971 8.512 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.345 -8.410 8.190 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.463 -8.557 9.932 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.462 -10.189 7.523 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.006 -11.848 7.925 1.00 0.00 H new ATOM 425 N LYS A 30 10.829 -5.812 6.833 1.00 0.00 N ATOM 426 CA LYS A 30 10.698 -5.504 5.413 1.00 0.00 C ATOM 427 C LYS A 30 10.805 -6.771 4.570 1.00 0.00 C ATOM 428 O LYS A 30 10.252 -6.846 3.473 1.00 0.00 O ATOM 429 CB LYS A 30 11.773 -4.503 4.986 1.00 0.00 C ATOM 430 CG LYS A 30 11.786 -3.232 5.818 1.00 0.00 C ATOM 431 CD LYS A 30 10.614 -2.328 5.476 1.00 0.00 C ATOM 432 CE LYS A 30 10.319 -1.348 6.600 1.00 0.00 C ATOM 433 NZ LYS A 30 10.041 -2.045 7.886 1.00 0.00 N ATOM 0 H LYS A 30 11.577 -5.305 7.307 1.00 0.00 H new ATOM 0 HA LYS A 30 9.715 -5.063 5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.750 -4.981 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.618 -4.241 3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.751 -3.489 6.877 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.720 -2.696 5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.832 -1.778 4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.730 -2.935 5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.168 -0.676 6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.462 -0.732 6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.440 -1.443 8.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.552 -2.943 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.937 -2.237 8.378 1.00 0.00 H new ATOM 447 N TYR A 31 11.516 -7.764 5.091 1.00 0.00 N ATOM 448 CA TYR A 31 11.696 -9.028 4.385 1.00 0.00 C ATOM 449 C TYR A 31 11.376 -10.210 5.295 1.00 0.00 C ATOM 450 O TYR A 31 11.165 -10.044 6.497 1.00 0.00 O ATOM 451 CB TYR A 31 13.128 -9.145 3.862 1.00 0.00 C ATOM 452 CG TYR A 31 13.363 -8.403 2.566 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.603 -7.035 2.559 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.344 -9.071 1.348 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.817 -6.353 1.377 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.558 -8.397 0.161 1.00 0.00 C ATOM 457 CZ TYR A 31 13.794 -7.039 0.180 1.00 0.00 C ATOM 458 OH TYR A 31 14.007 -6.363 -0.999 1.00 0.00 O ATOM 0 H TYR A 31 11.977 -7.719 6.000 1.00 0.00 H new ATOM 0 HA TYR A 31 11.006 -9.045 3.541 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.814 -8.764 4.618 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.367 -10.198 3.716 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.623 -6.495 3.494 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.159 -10.135 1.329 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.001 -5.289 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.540 -8.932 -0.777 1.00 0.00 H new ATOM 0 HH TYR A 31 13.959 -6.991 -1.750 1.00 0.00 H new ATOM 468 N LEU A 32 11.342 -11.404 4.713 1.00 0.00 N ATOM 469 CA LEU A 32 11.049 -12.616 5.470 1.00 0.00 C ATOM 470 C LEU A 32 11.721 -13.830 4.835 1.00 0.00 C ATOM 471 O LEU A 32 11.520 -14.117 3.656 1.00 0.00 O ATOM 472 CB LEU A 32 9.538 -12.838 5.549 1.00 0.00 C ATOM 473 CG LEU A 32 8.724 -11.704 6.173 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.293 -11.728 5.658 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.749 -11.803 7.691 1.00 0.00 C ATOM 0 H LEU A 32 11.514 -11.559 3.720 1.00 0.00 H new ATOM 0 HA LEU A 32 11.445 -12.491 6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.164 -13.014 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.354 -13.748 6.121 1.00 0.00 H new ATOM 0 HG LEU A 32 9.176 -10.755 5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.729 -10.914 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.294 -11.608 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.829 -12.680 5.917 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.165 -10.988 8.118 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.322 -12.757 8.000 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.778 -11.735 8.043 1.00 0.00 H new ATOM 487 N SER A 33 12.518 -14.540 5.627 1.00 0.00 N ATOM 488 CA SER A 33 13.221 -15.722 5.143 1.00 0.00 C ATOM 489 C SER A 33 12.234 -16.773 4.642 1.00 0.00 C ATOM 490 O SER A 33 11.075 -16.819 5.053 1.00 0.00 O ATOM 491 CB SER A 33 14.094 -16.312 6.252 1.00 0.00 C ATOM 492 OG SER A 33 14.740 -15.290 6.991 1.00 0.00 O ATOM 0 H SER A 33 12.693 -14.317 6.607 1.00 0.00 H new ATOM 0 HA SER A 33 13.858 -15.421 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.480 -16.915 6.920 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.840 -16.977 5.817 1.00 0.00 H new ATOM 0 HG SER A 33 15.290 -15.693 7.695 1.00 0.00 H new ATOM 498 N PRO A 34 12.705 -17.639 3.733 1.00 0.00 N ATOM 499 CA PRO A 34 11.882 -18.707 3.156 1.00 0.00 C ATOM 500 C PRO A 34 11.122 -19.491 4.220 1.00 0.00 C ATOM 501 O PRO A 34 9.936 -19.790 4.076 1.00 0.00 O ATOM 502 CB PRO A 34 12.906 -19.606 2.459 1.00 0.00 C ATOM 503 CG PRO A 34 14.048 -18.704 2.140 1.00 0.00 C ATOM 504 CD PRO A 34 14.077 -17.644 3.198 1.00 0.00 C ATOM 0 HA PRO A 34 11.114 -18.315 2.489 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.218 -20.426 3.106 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.490 -20.053 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.986 -19.260 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.925 -18.260 1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.807 -17.874 3.974 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.348 -16.673 2.783 1.00 0.00 H new ATOM 512 N PRO A 35 11.817 -19.832 5.315 1.00 0.00 N ATOM 513 CA PRO A 35 11.226 -20.586 6.425 1.00 0.00 C ATOM 514 C PRO A 35 9.884 -20.011 6.866 1.00 0.00 C ATOM 515 O PRO A 35 8.929 -20.751 7.102 1.00 0.00 O ATOM 516 CB PRO A 35 12.262 -20.443 7.542 1.00 0.00 C ATOM 517 CG PRO A 35 13.553 -20.217 6.835 1.00 0.00 C ATOM 518 CD PRO A 35 13.233 -19.509 5.554 1.00 0.00 C ATOM 0 HA PRO A 35 11.016 -21.620 6.150 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.021 -19.609 8.201 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.302 -21.339 8.162 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.229 -19.620 7.447 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.055 -21.164 6.637 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.388 -18.434 5.642 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.865 -19.856 4.737 1.00 0.00 H new ATOM 526 N GLU A 36 9.819 -18.688 6.975 1.00 0.00 N ATOM 527 CA GLU A 36 8.593 -18.015 7.388 1.00 0.00 C ATOM 528 C GLU A 36 7.654 -17.819 6.202 1.00 0.00 C ATOM 529 O GLU A 36 6.562 -18.386 6.160 1.00 0.00 O ATOM 530 CB GLU A 36 8.917 -16.662 8.026 1.00 0.00 C ATOM 531 CG GLU A 36 10.054 -16.721 9.032 1.00 0.00 C ATOM 532 CD GLU A 36 9.574 -17.022 10.438 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.896 -16.159 11.032 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.878 -18.123 10.945 1.00 0.00 O ATOM 0 H GLU A 36 10.600 -18.061 6.783 1.00 0.00 H new ATOM 0 HA GLU A 36 8.094 -18.645 8.124 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.174 -15.952 7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.024 -16.280 8.521 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.767 -17.486 8.724 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.586 -15.770 9.030 1.00 0.00 H new ATOM 541 N ARG A 37 8.086 -17.010 5.240 1.00 0.00 N ATOM 542 CA ARG A 37 7.284 -16.737 4.053 1.00 0.00 C ATOM 543 C ARG A 37 6.493 -17.973 3.635 1.00 0.00 C ATOM 544 O ARG A 37 5.338 -17.873 3.221 1.00 0.00 O ATOM 545 CB ARG A 37 8.180 -16.277 2.901 1.00 0.00 C ATOM 546 CG ARG A 37 7.441 -15.487 1.834 1.00 0.00 C ATOM 547 CD ARG A 37 8.270 -15.353 0.566 1.00 0.00 C ATOM 548 NE ARG A 37 8.623 -16.654 0.003 1.00 0.00 N ATOM 549 CZ ARG A 37 9.560 -16.824 -0.923 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.234 -15.782 -1.388 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.824 -18.039 -1.386 1.00 0.00 N ATOM 0 H ARG A 37 8.987 -16.532 5.259 1.00 0.00 H new ATOM 0 HA ARG A 37 6.579 -15.942 4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.987 -15.664 3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.642 -17.150 2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.497 -15.981 1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.197 -14.496 2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.712 -14.778 -0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.180 -14.794 0.785 1.00 0.00 H new ATOM 0 HE ARG A 37 8.123 -17.477 0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.034 -14.846 -1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.953 -15.916 -2.099 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.307 -18.844 -1.031 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.544 -18.169 -2.097 1.00 0.00 H new ATOM 565 N LYS A 38 7.123 -19.137 3.746 1.00 0.00 N ATOM 566 CA LYS A 38 6.479 -20.394 3.381 1.00 0.00 C ATOM 567 C LYS A 38 5.258 -20.654 4.257 1.00 0.00 C ATOM 568 O LYS A 38 4.182 -20.983 3.756 1.00 0.00 O ATOM 569 CB LYS A 38 7.469 -21.554 3.510 1.00 0.00 C ATOM 570 CG LYS A 38 8.441 -21.656 2.347 1.00 0.00 C ATOM 571 CD LYS A 38 9.718 -22.375 2.749 1.00 0.00 C ATOM 572 CE LYS A 38 9.560 -23.885 2.656 1.00 0.00 C ATOM 573 NZ LYS A 38 10.660 -24.602 3.358 1.00 0.00 N ATOM 0 H LYS A 38 8.080 -19.237 4.086 1.00 0.00 H new ATOM 0 HA LYS A 38 6.151 -20.318 2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.033 -21.438 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.913 -22.488 3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.968 -22.188 1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.683 -20.657 1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.536 -22.053 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.987 -22.098 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.603 -24.177 3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.542 -24.184 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.516 -25.628 3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.572 -24.343 2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.662 -24.336 4.363 1.00 0.00 H new ATOM 587 N ARG A 39 5.431 -20.504 5.566 1.00 0.00 N ATOM 588 CA ARG A 39 4.342 -20.722 6.510 1.00 0.00 C ATOM 589 C ARG A 39 3.286 -19.628 6.385 1.00 0.00 C ATOM 590 O ARG A 39 2.086 -19.907 6.382 1.00 0.00 O ATOM 591 CB ARG A 39 4.881 -20.764 7.942 1.00 0.00 C ATOM 592 CG ARG A 39 5.869 -21.893 8.188 1.00 0.00 C ATOM 593 CD ARG A 39 6.745 -21.612 9.399 1.00 0.00 C ATOM 594 NE ARG A 39 7.328 -22.834 9.947 1.00 0.00 N ATOM 595 CZ ARG A 39 6.662 -23.680 10.725 1.00 0.00 C ATOM 596 NH1 ARG A 39 5.398 -23.439 11.044 1.00 0.00 N ATOM 597 NH2 ARG A 39 7.261 -24.771 11.186 1.00 0.00 N ATOM 0 H ARG A 39 6.315 -20.232 5.997 1.00 0.00 H new ATOM 0 HA ARG A 39 3.877 -21.680 6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.365 -19.814 8.167 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.045 -20.867 8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.327 -22.826 8.339 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.496 -22.027 7.307 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.542 -20.924 9.118 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.153 -21.116 10.168 1.00 0.00 H new ATOM 0 HE ARG A 39 8.299 -23.049 9.720 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.934 -22.602 10.692 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.890 -24.091 11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.233 -24.960 10.943 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.749 -25.420 11.783 1.00 0.00 H new ATOM 611 N LEU A 40 3.739 -18.384 6.282 1.00 0.00 N ATOM 612 CA LEU A 40 2.834 -17.247 6.157 1.00 0.00 C ATOM 613 C LEU A 40 1.832 -17.471 5.029 1.00 0.00 C ATOM 614 O LEU A 40 0.624 -17.346 5.224 1.00 0.00 O ATOM 615 CB LEU A 40 3.626 -15.964 5.904 1.00 0.00 C ATOM 616 CG LEU A 40 2.883 -14.653 6.166 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.573 -14.502 7.647 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.698 -13.469 5.666 1.00 0.00 C ATOM 0 H LEU A 40 4.729 -18.137 6.283 1.00 0.00 H new ATOM 0 HA LEU A 40 2.284 -17.147 7.093 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.519 -15.983 6.529 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.962 -15.967 4.867 1.00 0.00 H new ATOM 0 HG LEU A 40 1.940 -14.676 5.619 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.044 -13.564 7.814 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.949 -15.333 7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.503 -14.501 8.215 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.154 -12.545 5.861 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.656 -13.442 6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.868 -13.571 4.594 1.00 0.00 H new ATOM 630 N ALA A 41 2.343 -17.805 3.848 1.00 0.00 N ATOM 631 CA ALA A 41 1.494 -18.050 2.690 1.00 0.00 C ATOM 632 C ALA A 41 0.394 -19.053 3.018 1.00 0.00 C ATOM 633 O ALA A 41 -0.652 -19.079 2.369 1.00 0.00 O ATOM 634 CB ALA A 41 2.329 -18.545 1.518 1.00 0.00 C ATOM 0 H ALA A 41 3.341 -17.912 3.669 1.00 0.00 H new ATOM 0 HA ALA A 41 1.020 -17.108 2.413 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.681 -18.724 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.075 -17.793 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.830 -19.473 1.794 1.00 0.00 H new ATOM 640 N LYS A 42 0.636 -19.880 4.030 1.00 0.00 N ATOM 641 CA LYS A 42 -0.334 -20.886 4.446 1.00 0.00 C ATOM 642 C LYS A 42 -1.303 -20.314 5.476 1.00 0.00 C ATOM 643 O LYS A 42 -2.480 -20.673 5.501 1.00 0.00 O ATOM 644 CB LYS A 42 0.383 -22.106 5.028 1.00 0.00 C ATOM 645 CG LYS A 42 -0.556 -23.123 5.654 1.00 0.00 C ATOM 646 CD LYS A 42 -1.067 -24.117 4.625 1.00 0.00 C ATOM 647 CE LYS A 42 -2.082 -25.074 5.232 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.328 -24.371 5.647 1.00 0.00 N ATOM 0 H LYS A 42 1.497 -19.873 4.578 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.903 -21.191 3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.956 -22.591 4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.097 -21.772 5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.037 -23.657 6.450 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.399 -22.607 6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.523 -23.580 3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.230 -24.683 4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.327 -25.851 4.508 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.641 -25.572 6.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.076 -25.070 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.146 -23.823 6.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.634 -23.729 4.888 1.00 0.00 H new ATOM 662 N MET A 43 -0.800 -19.421 6.323 1.00 0.00 N ATOM 663 CA MET A 43 -1.623 -18.798 7.353 1.00 0.00 C ATOM 664 C MET A 43 -2.628 -17.831 6.735 1.00 0.00 C ATOM 665 O MET A 43 -3.804 -17.823 7.102 1.00 0.00 O ATOM 666 CB MET A 43 -0.742 -18.060 8.363 1.00 0.00 C ATOM 667 CG MET A 43 -1.514 -17.107 9.261 1.00 0.00 C ATOM 668 SD MET A 43 -0.688 -16.816 10.837 1.00 0.00 S ATOM 669 CE MET A 43 0.542 -15.606 10.356 1.00 0.00 C ATOM 0 H MET A 43 0.172 -19.113 6.316 1.00 0.00 H new ATOM 0 HA MET A 43 -2.173 -19.585 7.869 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.224 -18.791 8.983 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.023 -17.500 7.825 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.649 -16.156 8.745 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.508 -17.513 9.446 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.693 -14.897 11.170 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.482 -16.111 10.135 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.200 -15.072 9.469 1.00 0.00 H new ATOM 679 N LEU A 44 -2.158 -17.017 5.797 1.00 0.00 N ATOM 680 CA LEU A 44 -3.016 -16.044 5.127 1.00 0.00 C ATOM 681 C LEU A 44 -3.621 -16.635 3.858 1.00 0.00 C ATOM 682 O LEU A 44 -4.306 -15.943 3.106 1.00 0.00 O ATOM 683 CB LEU A 44 -2.221 -14.782 4.788 1.00 0.00 C ATOM 684 CG LEU A 44 -1.451 -14.142 5.943 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.506 -13.069 5.426 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.414 -13.560 6.967 1.00 0.00 C ATOM 0 H LEU A 44 -1.188 -17.011 5.482 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.827 -15.783 5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.512 -15.025 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.910 -14.041 4.383 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.857 -14.915 6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.033 -12.625 6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.206 -13.515 4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.079 -12.297 4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.849 -13.108 7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.035 -12.801 6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.049 -14.353 7.361 1.00 0.00 H new ATOM 698 N GLN A 45 -3.365 -17.919 3.629 1.00 0.00 N ATOM 699 CA GLN A 45 -3.887 -18.603 2.451 1.00 0.00 C ATOM 700 C GLN A 45 -3.370 -17.954 1.171 1.00 0.00 C ATOM 701 O GLN A 45 -4.082 -17.880 0.169 1.00 0.00 O ATOM 702 CB GLN A 45 -5.416 -18.588 2.463 1.00 0.00 C ATOM 703 CG GLN A 45 -6.030 -19.735 3.250 1.00 0.00 C ATOM 704 CD GLN A 45 -7.512 -19.901 2.981 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.130 -19.072 2.312 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.092 -20.976 3.501 1.00 0.00 N ATOM 0 H GLN A 45 -2.800 -18.506 4.243 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.541 -19.636 2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.758 -17.644 2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.779 -18.627 1.436 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.513 -20.661 2.998 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.875 -19.563 4.315 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.542 -21.637 4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.088 -21.141 3.352 1.00 0.00 H new ATOM 715 N LEU A 46 -2.128 -17.484 1.212 1.00 0.00 N ATOM 716 CA LEU A 46 -1.515 -16.840 0.055 1.00 0.00 C ATOM 717 C LEU A 46 -0.443 -17.733 -0.561 1.00 0.00 C ATOM 718 O LEU A 46 -0.218 -18.854 -0.105 1.00 0.00 O ATOM 719 CB LEU A 46 -0.906 -15.496 0.458 1.00 0.00 C ATOM 720 CG LEU A 46 -1.833 -14.535 1.203 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.041 -13.377 1.790 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.924 -14.021 0.275 1.00 0.00 C ATOM 0 H LEU A 46 -1.526 -17.537 2.034 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.292 -16.671 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.035 -15.688 1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.547 -14.998 -0.443 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.305 -15.077 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.717 -12.703 2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.297 -13.762 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.541 -12.835 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.575 -13.338 0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.470 -13.495 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.510 -14.861 -0.098 1.00 0.00 H new ATOM 734 N SER A 47 0.216 -17.228 -1.598 1.00 0.00 N ATOM 735 CA SER A 47 1.264 -17.981 -2.278 1.00 0.00 C ATOM 736 C SER A 47 2.638 -17.385 -1.985 1.00 0.00 C ATOM 737 O SER A 47 2.761 -16.195 -1.699 1.00 0.00 O ATOM 738 CB SER A 47 1.013 -17.996 -3.787 1.00 0.00 C ATOM 739 OG SER A 47 1.544 -19.168 -4.380 1.00 0.00 O ATOM 0 H SER A 47 0.043 -16.301 -1.986 1.00 0.00 H new ATOM 0 HA SER A 47 1.244 -19.004 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.058 -17.939 -3.981 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.467 -17.116 -4.243 1.00 0.00 H new ATOM 0 HG SER A 47 1.369 -19.155 -5.344 1.00 0.00 H new ATOM 745 N GLU A 48 3.667 -18.223 -2.060 1.00 0.00 N ATOM 746 CA GLU A 48 5.032 -17.780 -1.803 1.00 0.00 C ATOM 747 C GLU A 48 5.387 -16.577 -2.673 1.00 0.00 C ATOM 748 O GLU A 48 6.055 -15.647 -2.221 1.00 0.00 O ATOM 749 CB GLU A 48 6.020 -18.920 -2.062 1.00 0.00 C ATOM 750 CG GLU A 48 6.097 -19.927 -0.927 1.00 0.00 C ATOM 751 CD GLU A 48 7.131 -21.008 -1.176 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.047 -20.775 -1.993 1.00 0.00 O ATOM 753 OE2 GLU A 48 7.025 -22.086 -0.555 1.00 0.00 O ATOM 0 H GLU A 48 3.581 -19.212 -2.296 1.00 0.00 H new ATOM 0 HA GLU A 48 5.099 -17.482 -0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.733 -19.438 -2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.011 -18.499 -2.231 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.337 -19.406 0.000 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.119 -20.389 -0.789 1.00 0.00 H new ATOM 760 N ARG A 49 4.936 -16.605 -3.923 1.00 0.00 N ATOM 761 CA ARG A 49 5.207 -15.519 -4.857 1.00 0.00 C ATOM 762 C ARG A 49 4.404 -14.274 -4.491 1.00 0.00 C ATOM 763 O ARG A 49 4.806 -13.153 -4.799 1.00 0.00 O ATOM 764 CB ARG A 49 4.875 -15.952 -6.286 1.00 0.00 C ATOM 765 CG ARG A 49 3.721 -16.938 -6.370 1.00 0.00 C ATOM 766 CD ARG A 49 3.119 -16.972 -7.766 1.00 0.00 C ATOM 767 NE ARG A 49 2.550 -15.682 -8.149 1.00 0.00 N ATOM 768 CZ ARG A 49 1.810 -15.499 -9.236 1.00 0.00 C ATOM 769 NH1 ARG A 49 1.549 -16.517 -10.044 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.328 -14.295 -9.517 1.00 0.00 N ATOM 0 H ARG A 49 4.382 -17.368 -4.312 1.00 0.00 H new ATOM 0 HA ARG A 49 6.268 -15.277 -4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.631 -15.069 -6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.760 -16.402 -6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.071 -17.934 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.952 -16.663 -5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.887 -17.257 -8.485 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.344 -17.737 -7.808 1.00 0.00 H new ATOM 0 HE ARG A 49 2.731 -14.878 -7.548 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.917 -17.444 -9.831 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.980 -16.373 -10.878 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.526 -13.509 -8.898 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.760 -14.155 -10.352 1.00 0.00 H new ATOM 784 N GLN A 50 3.268 -14.482 -3.833 1.00 0.00 N ATOM 785 CA GLN A 50 2.409 -13.376 -3.427 1.00 0.00 C ATOM 786 C GLN A 50 2.967 -12.677 -2.192 1.00 0.00 C ATOM 787 O GLN A 50 2.766 -11.478 -2.000 1.00 0.00 O ATOM 788 CB GLN A 50 0.992 -13.880 -3.146 1.00 0.00 C ATOM 789 CG GLN A 50 0.101 -13.909 -4.377 1.00 0.00 C ATOM 790 CD GLN A 50 -1.261 -14.514 -4.098 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.460 -15.719 -4.251 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.207 -13.679 -3.686 1.00 0.00 N ATOM 0 H GLN A 50 2.922 -15.405 -3.570 1.00 0.00 H new ATOM 0 HA GLN A 50 2.376 -12.656 -4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.049 -14.884 -2.726 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.532 -13.244 -2.390 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.027 -12.894 -4.752 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.594 -14.480 -5.164 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.998 -12.687 -3.573 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.143 -14.029 -3.483 1.00 0.00 H new ATOM 801 N VAL A 51 3.669 -13.436 -1.356 1.00 0.00 N ATOM 802 CA VAL A 51 4.257 -12.890 -0.139 1.00 0.00 C ATOM 803 C VAL A 51 5.679 -12.398 -0.388 1.00 0.00 C ATOM 804 O VAL A 51 6.228 -11.627 0.399 1.00 0.00 O ATOM 805 CB VAL A 51 4.278 -13.934 0.993 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.730 -13.299 2.298 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.908 -14.577 1.149 1.00 0.00 C ATOM 0 H VAL A 51 3.844 -14.431 -1.500 1.00 0.00 H new ATOM 0 HA VAL A 51 3.632 -12.050 0.164 1.00 0.00 H new ATOM 0 HB VAL A 51 4.993 -14.714 0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.738 -14.052 3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.733 -12.891 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.043 -12.498 2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.941 -15.312 1.953 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.171 -13.810 1.388 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.629 -15.070 0.218 1.00 0.00 H new ATOM 817 N LYS A 52 6.270 -12.850 -1.489 1.00 0.00 N ATOM 818 CA LYS A 52 7.628 -12.456 -1.845 1.00 0.00 C ATOM 819 C LYS A 52 7.619 -11.224 -2.746 1.00 0.00 C ATOM 820 O LYS A 52 8.570 -10.443 -2.757 1.00 0.00 O ATOM 821 CB LYS A 52 8.348 -13.609 -2.548 1.00 0.00 C ATOM 822 CG LYS A 52 8.137 -13.632 -4.052 1.00 0.00 C ATOM 823 CD LYS A 52 9.195 -12.817 -4.776 1.00 0.00 C ATOM 824 CE LYS A 52 9.420 -13.327 -6.191 1.00 0.00 C ATOM 825 NZ LYS A 52 8.136 -13.623 -6.885 1.00 0.00 N ATOM 0 H LYS A 52 5.830 -13.490 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 52 8.160 -12.209 -0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.416 -13.540 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.002 -14.553 -2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.163 -14.662 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.148 -13.238 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.890 -11.771 -4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.132 -12.859 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.978 -12.583 -6.761 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.032 -14.229 -6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.310 -13.737 -7.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.729 -14.501 -6.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.471 -12.838 -6.734 1.00 0.00 H new ATOM 839 N THR A 53 6.537 -11.057 -3.500 1.00 0.00 N ATOM 840 CA THR A 53 6.404 -9.921 -4.403 1.00 0.00 C ATOM 841 C THR A 53 5.817 -8.712 -3.684 1.00 0.00 C ATOM 842 O THR A 53 6.355 -7.608 -3.764 1.00 0.00 O ATOM 843 CB THR A 53 5.514 -10.266 -5.613 1.00 0.00 C ATOM 844 OG1 THR A 53 6.191 -11.192 -6.470 1.00 0.00 O ATOM 845 CG2 THR A 53 5.155 -9.012 -6.396 1.00 0.00 C ATOM 0 H THR A 53 5.740 -11.694 -3.503 1.00 0.00 H new ATOM 0 HA THR A 53 7.407 -9.679 -4.755 1.00 0.00 H new ATOM 0 HB THR A 53 4.595 -10.719 -5.243 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.619 -11.408 -7.236 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.527 -9.281 -7.245 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.615 -8.321 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.066 -8.534 -6.756 1.00 0.00 H new ATOM 853 N TRP A 54 4.711 -8.928 -2.981 1.00 0.00 N ATOM 854 CA TRP A 54 4.051 -7.854 -2.246 1.00 0.00 C ATOM 855 C TRP A 54 5.060 -7.049 -1.435 1.00 0.00 C ATOM 856 O TRP A 54 5.191 -5.838 -1.614 1.00 0.00 O ATOM 857 CB TRP A 54 2.976 -8.427 -1.321 1.00 0.00 C ATOM 858 CG TRP A 54 2.104 -7.378 -0.701 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.924 -6.897 -1.193 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.345 -6.678 0.524 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.417 -5.941 -0.347 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.270 -5.788 0.714 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.364 -6.717 1.480 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.187 -4.947 1.821 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.280 -5.881 2.577 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.198 -5.006 2.741 1.00 0.00 C ATOM 0 H TRP A 54 4.252 -9.836 -2.904 1.00 0.00 H new ATOM 0 HA TRP A 54 3.581 -7.188 -2.970 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.352 -9.120 -1.886 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.457 -9.003 -0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.458 -7.221 -2.112 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.454 -5.428 -0.486 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.202 -7.388 1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.354 -4.272 1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.062 -5.902 3.321 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.161 -4.366 3.610 1.00 0.00 H new ATOM 877 N PHE A 55 5.773 -7.729 -0.542 1.00 0.00 N ATOM 878 CA PHE A 55 6.770 -7.077 0.297 1.00 0.00 C ATOM 879 C PHE A 55 7.728 -6.240 -0.547 1.00 0.00 C ATOM 880 O PHE A 55 7.930 -5.055 -0.283 1.00 0.00 O ATOM 881 CB PHE A 55 7.555 -8.118 1.097 1.00 0.00 C ATOM 882 CG PHE A 55 6.832 -8.602 2.322 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.643 -9.305 2.209 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.342 -8.354 3.587 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.976 -9.751 3.334 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.679 -8.799 4.715 1.00 0.00 C ATOM 887 CZ PHE A 55 5.494 -9.497 4.588 1.00 0.00 C ATOM 0 H PHE A 55 5.678 -8.732 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 55 6.249 -6.415 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.774 -8.970 0.453 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.512 -7.690 1.395 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.233 -9.507 1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.267 -7.807 3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.050 -10.298 3.232 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.087 -8.601 5.695 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.973 -9.844 5.469 1.00 0.00 H new