USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 19 ASN : amide:sc= -0.752 K(o=0.49,f=-2!) USER MOD Set 1.2: A 20 HIS : no HD1:sc= 0.563 K(o=0.49,f=-2.6) USER MOD Set 1.3: A 61 TYR OH : rot -177:sc= 0.682 USER MOD Single : A 12 MET CE :methyl -179:sc= -0.368 (180deg=-0.369) USER MOD Single : A 13 MET CE :methyl 138:sc= -0.772 (180deg=-3.45!) USER MOD Single : A 15 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.037) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -158:sc= -0.0781 (180deg=-0.482) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.042 X(o=-0.042,f=-0.0008) USER MOD Single : A 29 HIS : no HD1:sc= -3.9 K(o=-3.9,f=-8.5!) USER MOD Single : A 30 TYR OH : rot 25:sc= 1.92 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 0:sc= -0.881 USER MOD Single : A 41 GLN : amide:sc= -1.26 K(o=-1.3,f=-2.3!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0969 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 54 TYR OH : rot 148:sc= 0.414 USER MOD Single : A 58 LYS NZ :NH3+ -146:sc= -0.502 (180deg=-2.06!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0.464 K(o=0.46,f=-0.32) USER MOD Single : A 64 HIS : no HD1:sc= -0.0325 X(o=-0.032,f=-0.0088) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 -0.268 -8.000 -8.387 1.00 0.00 N ATOM 142 CA MET A 12 0.195 -6.875 -7.582 1.00 0.00 C ATOM 143 C MET A 12 0.153 -7.216 -6.096 1.00 0.00 C ATOM 144 O MET A 12 -0.921 -7.371 -5.516 1.00 0.00 O ATOM 145 CB MET A 12 -0.661 -5.637 -7.858 1.00 0.00 C ATOM 146 CG MET A 12 -0.158 -4.797 -9.020 1.00 0.00 C ATOM 147 SD MET A 12 1.462 -4.070 -8.703 1.00 0.00 S ATOM 148 CE MET A 12 1.167 -2.368 -9.174 1.00 0.00 C ATOM 0 HA MET A 12 1.228 -6.663 -7.858 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.684 -5.951 -8.064 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.692 -5.019 -6.960 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.105 -5.417 -9.915 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.875 -4.002 -9.225 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.084 -1.792 -9.051 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.851 -2.328 -10.216 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.386 -1.946 -8.542 1.00 0.00 H new ATOM 158 N MET A 13 1.329 -7.331 -5.487 1.00 0.00 N ATOM 159 CA MET A 13 1.425 -7.653 -4.068 1.00 0.00 C ATOM 160 C MET A 13 1.990 -6.475 -3.280 1.00 0.00 C ATOM 161 O MET A 13 2.391 -5.465 -3.859 1.00 0.00 O ATOM 162 CB MET A 13 2.303 -8.888 -3.861 1.00 0.00 C ATOM 163 CG MET A 13 2.006 -10.015 -4.837 1.00 0.00 C ATOM 164 SD MET A 13 3.459 -11.015 -5.207 1.00 0.00 S ATOM 165 CE MET A 13 4.452 -9.842 -6.127 1.00 0.00 C ATOM 0 H MET A 13 2.227 -7.206 -5.953 1.00 0.00 H new ATOM 0 HA MET A 13 0.421 -7.865 -3.701 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.350 -8.600 -3.959 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.167 -9.254 -2.843 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.226 -10.654 -4.422 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.614 -9.594 -5.763 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.493 -9.921 -5.813 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.377 -10.059 -7.193 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.091 -8.831 -5.936 1.00 0.00 H new ATOM 175 N ILE A 14 2.019 -6.612 -1.959 1.00 0.00 N ATOM 176 CA ILE A 14 2.536 -5.559 -1.094 1.00 0.00 C ATOM 177 C ILE A 14 3.674 -6.075 -0.220 1.00 0.00 C ATOM 178 O ILE A 14 3.448 -6.801 0.749 1.00 0.00 O ATOM 179 CB ILE A 14 1.432 -4.980 -0.189 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.333 -4.336 -1.038 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.019 -3.968 0.783 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.695 -3.583 -0.224 1.00 0.00 C ATOM 0 H ILE A 14 1.691 -7.441 -1.464 1.00 0.00 H new ATOM 0 HA ILE A 14 2.910 -4.770 -1.747 1.00 0.00 H new ATOM 0 HB ILE A 14 0.991 -5.794 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.791 -3.652 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.170 -5.111 -1.616 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.226 -3.568 1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.769 -4.455 1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.483 -3.155 0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.443 -3.153 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.180 -4.267 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.204 -2.785 0.334 1.00 0.00 H new ATOM 194 N HIS A 15 4.899 -5.694 -0.568 1.00 0.00 N ATOM 195 CA HIS A 15 6.074 -6.116 0.186 1.00 0.00 C ATOM 196 C HIS A 15 5.983 -5.654 1.638 1.00 0.00 C ATOM 197 O HIS A 15 5.996 -6.469 2.561 1.00 0.00 O ATOM 198 CB HIS A 15 7.346 -5.564 -0.458 1.00 0.00 C ATOM 199 CG HIS A 15 8.585 -6.314 -0.077 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.562 -6.664 -0.984 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.004 -6.779 1.123 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.528 -7.314 -0.359 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.214 -7.396 0.921 1.00 0.00 N ATOM 0 H HIS A 15 5.104 -5.094 -1.367 1.00 0.00 H new ATOM 0 HA HIS A 15 6.112 -7.205 0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.235 -5.589 -1.542 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.463 -4.518 -0.174 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.483 -6.683 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.422 -7.711 -0.817 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.778 -7.845 1.642 1.00 0.00 H new ATOM 212 N ARG A 16 5.893 -4.342 1.831 1.00 0.00 N ATOM 213 CA ARG A 16 5.802 -3.772 3.170 1.00 0.00 C ATOM 214 C ARG A 16 5.542 -2.270 3.104 1.00 0.00 C ATOM 215 O ARG A 16 5.979 -1.594 2.172 1.00 0.00 O ATOM 216 CB ARG A 16 7.088 -4.044 3.952 1.00 0.00 C ATOM 217 CG ARG A 16 8.316 -3.373 3.357 1.00 0.00 C ATOM 218 CD ARG A 16 9.417 -3.208 4.393 1.00 0.00 C ATOM 219 NE ARG A 16 9.309 -1.940 5.109 1.00 0.00 N ATOM 220 CZ ARG A 16 10.259 -1.463 5.907 1.00 0.00 C ATOM 221 NH1 ARG A 16 11.381 -2.146 6.089 1.00 0.00 N ATOM 222 NH2 ARG A 16 10.087 -0.301 6.524 1.00 0.00 N ATOM 0 H ARG A 16 5.881 -3.654 1.078 1.00 0.00 H new ATOM 0 HA ARG A 16 4.966 -4.246 3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.958 -3.701 4.979 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.257 -5.120 3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.687 -3.966 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.041 -2.397 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.371 -4.032 5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.388 -3.265 3.902 1.00 0.00 H new ATOM 0 HE ARG A 16 8.458 -1.390 4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.517 -3.040 5.616 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.108 -1.778 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.225 0.227 6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.817 0.064 7.136 1.00 0.00 H new ATOM 236 N ILE A 17 4.827 -1.755 4.099 1.00 0.00 N ATOM 237 CA ILE A 17 4.509 -0.333 4.154 1.00 0.00 C ATOM 238 C ILE A 17 5.754 0.497 4.447 1.00 0.00 C ATOM 239 O ILE A 17 6.172 0.625 5.599 1.00 0.00 O ATOM 240 CB ILE A 17 3.444 -0.035 5.225 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.120 -0.710 4.860 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.254 1.466 5.380 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.189 -0.892 6.039 1.00 0.00 C ATOM 0 H ILE A 17 4.457 -2.301 4.877 1.00 0.00 H new ATOM 0 HA ILE A 17 4.114 -0.060 3.175 1.00 0.00 H new ATOM 0 HB ILE A 17 3.786 -0.438 6.178 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.616 -0.115 4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.328 -1.684 4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.498 1.660 6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.197 1.923 5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.931 1.892 4.430 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.271 -1.376 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.674 -1.512 6.793 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.951 0.081 6.468 1.00 0.00 H new ATOM 255 N LEU A 18 6.343 1.061 3.398 1.00 0.00 N ATOM 256 CA LEU A 18 7.540 1.882 3.542 1.00 0.00 C ATOM 257 C LEU A 18 7.308 3.014 4.538 1.00 0.00 C ATOM 258 O LEU A 18 8.095 3.213 5.462 1.00 0.00 O ATOM 259 CB LEU A 18 7.954 2.458 2.187 1.00 0.00 C ATOM 260 CG LEU A 18 8.118 1.447 1.051 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.622 2.136 -0.208 1.00 0.00 C ATOM 262 CD2 LEU A 18 9.064 0.329 1.464 1.00 0.00 C ATOM 0 H LEU A 18 6.011 0.965 2.438 1.00 0.00 H new ATOM 0 HA LEU A 18 8.341 1.248 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.211 3.196 1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.897 2.989 2.313 1.00 0.00 H new ATOM 0 HG LEU A 18 7.143 1.010 0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.733 1.401 -1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.908 2.900 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.587 2.601 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.169 -0.381 0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.040 0.749 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.662 -0.183 2.338 1.00 0.00 H new ATOM 274 N ASN A 19 6.219 3.752 4.344 1.00 0.00 N ATOM 275 CA ASN A 19 5.882 4.863 5.226 1.00 0.00 C ATOM 276 C ASN A 19 4.442 5.317 5.004 1.00 0.00 C ATOM 277 O ASN A 19 3.720 4.747 4.185 1.00 0.00 O ATOM 278 CB ASN A 19 6.839 6.035 4.994 1.00 0.00 C ATOM 279 CG ASN A 19 7.051 6.864 6.246 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.664 6.463 7.343 1.00 0.00 O ATOM 281 ND2 ASN A 19 7.670 8.029 6.085 1.00 0.00 N ATOM 0 H ASN A 19 5.556 3.600 3.584 1.00 0.00 H new ATOM 0 HA ASN A 19 5.982 4.519 6.256 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.799 5.653 4.647 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.444 6.672 4.202 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.841 8.631 6.890 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.974 8.321 5.156 1.00 0.00 H new ATOM 288 N HIS A 20 4.031 6.346 5.739 1.00 0.00 N ATOM 289 CA HIS A 20 2.678 6.877 5.621 1.00 0.00 C ATOM 290 C HIS A 20 2.697 8.400 5.545 1.00 0.00 C ATOM 291 O HIS A 20 3.604 9.047 6.069 1.00 0.00 O ATOM 292 CB HIS A 20 1.826 6.425 6.807 1.00 0.00 C ATOM 293 CG HIS A 20 1.901 7.347 7.985 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.890 7.267 8.942 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.103 8.375 8.356 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.696 8.205 9.852 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.618 8.892 9.519 1.00 0.00 N ATOM 0 H HIS A 20 4.615 6.828 6.422 1.00 0.00 H new ATOM 0 HA HIS A 20 2.241 6.490 4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.787 6.342 6.487 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.145 5.429 7.115 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.224 8.724 7.834 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.314 8.380 10.720 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.231 9.678 10.041 1.00 0.00 H new ATOM 306 N SER A 21 1.690 8.968 4.888 1.00 0.00 N ATOM 307 CA SER A 21 1.594 10.415 4.738 1.00 0.00 C ATOM 308 C SER A 21 0.138 10.853 4.620 1.00 0.00 C ATOM 309 O SER A 21 -0.656 10.227 3.916 1.00 0.00 O ATOM 310 CB SER A 21 2.379 10.875 3.509 1.00 0.00 C ATOM 311 OG SER A 21 2.130 12.242 3.227 1.00 0.00 O ATOM 0 H SER A 21 0.929 8.448 4.451 1.00 0.00 H new ATOM 0 HA SER A 21 2.023 10.877 5.627 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.445 10.723 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.102 10.267 2.648 1.00 0.00 H new ATOM 0 HG SER A 21 2.645 12.512 2.438 1.00 0.00 H new ATOM 317 N VAL A 22 -0.207 11.933 5.314 1.00 0.00 N ATOM 318 CA VAL A 22 -1.568 12.457 5.286 1.00 0.00 C ATOM 319 C VAL A 22 -1.657 13.708 4.420 1.00 0.00 C ATOM 320 O VAL A 22 -1.101 14.753 4.760 1.00 0.00 O ATOM 321 CB VAL A 22 -2.069 12.791 6.704 1.00 0.00 C ATOM 322 CG1 VAL A 22 -3.539 13.182 6.672 1.00 0.00 C ATOM 323 CG2 VAL A 22 -1.842 11.613 7.640 1.00 0.00 C ATOM 0 H VAL A 22 0.437 12.462 5.902 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.199 11.678 4.859 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.500 13.640 7.082 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.876 13.414 7.682 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.669 14.057 6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.127 12.355 6.275 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.202 11.866 8.637 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.384 10.743 7.269 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.777 11.384 7.685 1.00 0.00 H new ATOM 333 N ASP A 23 -2.361 13.596 3.299 1.00 0.00 N ATOM 334 CA ASP A 23 -2.526 14.718 2.383 1.00 0.00 C ATOM 335 C ASP A 23 -3.162 15.910 3.092 1.00 0.00 C ATOM 336 O ASP A 23 -3.684 15.780 4.200 1.00 0.00 O ATOM 337 CB ASP A 23 -3.382 14.306 1.185 1.00 0.00 C ATOM 338 CG ASP A 23 -3.403 15.362 0.097 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.337 15.623 -0.497 1.00 0.00 O ATOM 340 OD2 ASP A 23 -4.487 15.928 -0.159 1.00 0.00 O ATOM 0 H ASP A 23 -2.827 12.738 3.003 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.538 15.013 2.029 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.000 13.372 0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.401 14.113 1.520 1.00 0.00 H new ATOM 345 N LYS A 24 -3.116 17.070 2.447 1.00 0.00 N ATOM 346 CA LYS A 24 -3.687 18.285 3.015 1.00 0.00 C ATOM 347 C LYS A 24 -5.152 18.076 3.385 1.00 0.00 C ATOM 348 O LYS A 24 -5.599 18.491 4.454 1.00 0.00 O ATOM 349 CB LYS A 24 -3.561 19.444 2.024 1.00 0.00 C ATOM 350 CG LYS A 24 -3.573 20.813 2.683 1.00 0.00 C ATOM 351 CD LYS A 24 -4.988 21.341 2.845 1.00 0.00 C ATOM 352 CE LYS A 24 -5.031 22.544 3.775 1.00 0.00 C ATOM 353 NZ LYS A 24 -4.620 22.187 5.161 1.00 0.00 N ATOM 0 H LYS A 24 -2.689 17.195 1.529 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.132 18.528 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.635 19.330 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.380 19.388 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.092 20.752 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.989 21.512 2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.388 21.619 1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.629 20.552 3.239 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.374 23.324 3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.040 22.956 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.002 22.888 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.989 21.245 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.582 22.179 5.224 1.00 0.00 H new ATOM 367 N LYS A 25 -5.896 17.430 2.493 1.00 0.00 N ATOM 368 CA LYS A 25 -7.310 17.162 2.726 1.00 0.00 C ATOM 369 C LYS A 25 -7.505 16.323 3.985 1.00 0.00 C ATOM 370 O LYS A 25 -8.450 16.535 4.744 1.00 0.00 O ATOM 371 CB LYS A 25 -7.920 16.443 1.521 1.00 0.00 C ATOM 372 CG LYS A 25 -8.046 17.321 0.288 1.00 0.00 C ATOM 373 CD LYS A 25 -9.224 16.904 -0.575 1.00 0.00 C ATOM 374 CE LYS A 25 -9.510 17.929 -1.662 1.00 0.00 C ATOM 375 NZ LYS A 25 -10.893 17.799 -2.198 1.00 0.00 N ATOM 0 H LYS A 25 -5.543 17.082 1.602 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.816 18.117 2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.307 15.575 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.907 16.069 1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.166 18.361 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.128 17.264 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.017 15.936 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.108 16.779 0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.369 18.933 -1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.793 17.807 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.048 18.515 -2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.020 16.850 -2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.578 17.941 -1.429 1.00 0.00 H new ATOM 389 N GLY A 26 -6.604 15.370 4.201 1.00 0.00 N ATOM 390 CA GLY A 26 -6.695 14.514 5.369 1.00 0.00 C ATOM 391 C GLY A 26 -6.577 13.043 5.022 1.00 0.00 C ATOM 392 O GLY A 26 -6.164 12.233 5.852 1.00 0.00 O ATOM 0 H GLY A 26 -5.812 15.175 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.908 14.782 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.646 14.690 5.871 1.00 0.00 H new ATOM 396 N HIS A 27 -6.941 12.696 3.792 1.00 0.00 N ATOM 397 CA HIS A 27 -6.875 11.312 3.336 1.00 0.00 C ATOM 398 C HIS A 27 -5.493 10.720 3.596 1.00 0.00 C ATOM 399 O HIS A 27 -4.499 11.162 3.020 1.00 0.00 O ATOM 400 CB HIS A 27 -7.208 11.227 1.846 1.00 0.00 C ATOM 401 CG HIS A 27 -8.657 11.449 1.542 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.418 10.560 0.813 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.486 12.467 1.874 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.652 11.021 0.709 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.719 12.177 1.345 1.00 0.00 N ATOM 0 H HIS A 27 -7.285 13.354 3.093 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.609 10.735 3.898 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.615 11.966 1.307 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.913 10.247 1.472 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.226 13.344 2.448 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.467 10.536 0.192 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.552 12.760 1.429 1.00 0.00 H new ATOM 414 N VAL A 28 -5.439 9.718 4.467 1.00 0.00 N ATOM 415 CA VAL A 28 -4.179 9.065 4.803 1.00 0.00 C ATOM 416 C VAL A 28 -3.692 8.186 3.656 1.00 0.00 C ATOM 417 O VAL A 28 -4.474 7.461 3.040 1.00 0.00 O ATOM 418 CB VAL A 28 -4.314 8.204 6.073 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.007 7.487 6.374 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.746 9.061 7.254 1.00 0.00 C ATOM 0 H VAL A 28 -6.253 9.341 4.953 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.452 9.856 4.985 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.082 7.450 5.900 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.122 6.884 7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.745 6.841 5.536 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.216 8.221 6.528 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.836 8.437 8.143 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.003 9.838 7.431 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.709 9.523 7.036 1.00 0.00 H new ATOM 430 N HIS A 29 -2.395 8.255 3.374 1.00 0.00 N ATOM 431 CA HIS A 29 -1.803 7.465 2.301 1.00 0.00 C ATOM 432 C HIS A 29 -0.699 6.559 2.839 1.00 0.00 C ATOM 433 O HIS A 29 -0.071 6.865 3.853 1.00 0.00 O ATOM 434 CB HIS A 29 -1.242 8.381 1.213 1.00 0.00 C ATOM 435 CG HIS A 29 -2.274 9.267 0.586 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.623 9.155 0.850 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.149 10.285 -0.297 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.283 10.065 0.156 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.411 10.764 -0.549 1.00 0.00 N ATOM 0 H HIS A 29 -1.734 8.850 3.874 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.585 6.840 1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.455 9.001 1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.780 7.770 0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.228 10.652 -0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.353 10.212 0.164 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.638 11.534 -1.178 1.00 0.00 H new ATOM 448 N TYR A 30 -0.468 5.445 2.154 1.00 0.00 N ATOM 449 CA TYR A 30 0.558 4.494 2.564 1.00 0.00 C ATOM 450 C TYR A 30 1.493 4.166 1.404 1.00 0.00 C ATOM 451 O TYR A 30 1.059 3.672 0.362 1.00 0.00 O ATOM 452 CB TYR A 30 -0.087 3.212 3.092 1.00 0.00 C ATOM 453 CG TYR A 30 -0.971 3.431 4.299 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.450 3.376 5.586 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.328 3.693 4.153 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.254 3.575 6.691 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.139 3.894 5.252 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.597 3.834 6.519 1.00 0.00 C ATOM 459 OH TYR A 30 -3.402 4.033 7.618 1.00 0.00 O ATOM 0 H TYR A 30 -0.978 5.178 1.312 1.00 0.00 H new ATOM 0 HA TYR A 30 1.144 4.953 3.360 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.678 2.759 2.297 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.697 2.501 3.351 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.602 3.174 5.725 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.756 3.740 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.833 3.528 7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.192 4.097 5.121 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.858 4.350 8.369 1.00 0.00 H new ATOM 469 N LEU A 31 2.778 4.444 1.592 1.00 0.00 N ATOM 470 CA LEU A 31 3.777 4.179 0.562 1.00 0.00 C ATOM 471 C LEU A 31 3.948 2.679 0.343 1.00 0.00 C ATOM 472 O LEU A 31 4.768 2.036 0.998 1.00 0.00 O ATOM 473 CB LEU A 31 5.118 4.805 0.950 1.00 0.00 C ATOM 474 CG LEU A 31 6.272 4.580 -0.027 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.828 4.871 -1.453 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.466 5.445 0.349 1.00 0.00 C ATOM 0 H LEU A 31 3.153 4.853 2.448 1.00 0.00 H new ATOM 0 HA LEU A 31 3.430 4.627 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.974 5.879 1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.411 4.413 1.924 1.00 0.00 H new ATOM 0 HG LEU A 31 6.574 3.534 0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.662 4.706 -2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.004 4.209 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.499 5.907 -1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.278 5.272 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.178 6.496 0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.799 5.188 1.355 1.00 0.00 H new ATOM 488 N ILE A 32 3.169 2.129 -0.583 1.00 0.00 N ATOM 489 CA ILE A 32 3.237 0.706 -0.891 1.00 0.00 C ATOM 490 C ILE A 32 4.429 0.394 -1.789 1.00 0.00 C ATOM 491 O ILE A 32 4.658 1.069 -2.793 1.00 0.00 O ATOM 492 CB ILE A 32 1.949 0.216 -1.578 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.739 0.458 -0.674 1.00 0.00 C ATOM 494 CG2 ILE A 32 2.066 -1.258 -1.934 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.580 0.091 -1.318 1.00 0.00 C ATOM 0 H ILE A 32 2.484 2.647 -1.133 1.00 0.00 H new ATOM 0 HA ILE A 32 3.354 0.183 0.058 1.00 0.00 H new ATOM 0 HB ILE A 32 1.809 0.781 -2.499 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.859 -0.119 0.243 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.714 1.509 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.148 -1.589 -2.419 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.907 -1.403 -2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.227 -1.840 -1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.393 0.289 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.723 0.687 -2.220 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.575 -0.967 -1.579 1.00 0.00 H new ATOM 507 N LYS A 33 5.186 -0.635 -1.422 1.00 0.00 N ATOM 508 CA LYS A 33 6.354 -1.041 -2.196 1.00 0.00 C ATOM 509 C LYS A 33 6.075 -2.326 -2.968 1.00 0.00 C ATOM 510 O LYS A 33 6.295 -3.426 -2.460 1.00 0.00 O ATOM 511 CB LYS A 33 7.559 -1.238 -1.273 1.00 0.00 C ATOM 512 CG LYS A 33 8.757 -1.866 -1.963 1.00 0.00 C ATOM 513 CD LYS A 33 9.592 -2.686 -0.994 1.00 0.00 C ATOM 514 CE LYS A 33 11.010 -2.883 -1.509 1.00 0.00 C ATOM 515 NZ LYS A 33 11.951 -3.252 -0.416 1.00 0.00 N ATOM 0 H LYS A 33 5.012 -1.203 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 33 6.578 -0.250 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.852 -0.272 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.264 -1.866 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.415 -2.503 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.374 -1.084 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.622 -2.187 -0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.122 -3.657 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.015 -3.663 -2.271 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.353 -1.966 -1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.906 -3.377 -0.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.966 -2.497 0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.639 -4.140 0.026 1.00 0.00 H new ATOM 529 N TRP A 34 5.592 -2.180 -4.196 1.00 0.00 N ATOM 530 CA TRP A 34 5.286 -3.331 -5.038 1.00 0.00 C ATOM 531 C TRP A 34 6.428 -4.340 -5.018 1.00 0.00 C ATOM 532 O TRP A 34 7.473 -4.121 -5.630 1.00 0.00 O ATOM 533 CB TRP A 34 5.013 -2.879 -6.474 1.00 0.00 C ATOM 534 CG TRP A 34 3.973 -1.804 -6.572 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.144 -0.541 -7.063 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.603 -1.898 -6.167 1.00 0.00 C ATOM 537 NE1 TRP A 34 2.962 0.156 -6.987 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.001 -0.655 -6.442 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.826 -2.912 -5.600 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.660 -0.401 -6.168 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.495 -2.658 -5.329 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.077 -1.411 -5.613 1.00 0.00 C ATOM 0 H TRP A 34 5.404 -1.277 -4.631 1.00 0.00 H new ATOM 0 HA TRP A 34 4.394 -3.814 -4.640 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.941 -2.517 -6.916 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.693 -3.739 -7.063 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.071 -0.148 -7.453 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.823 1.121 -7.288 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.258 -3.877 -5.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.217 0.560 -6.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.115 -3.434 -4.891 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.120 -1.244 -5.389 1.00 0.00 H new ATOM 553 N ARG A 35 6.222 -5.446 -4.310 1.00 0.00 N ATOM 554 CA ARG A 35 7.236 -6.489 -4.210 1.00 0.00 C ATOM 555 C ARG A 35 8.017 -6.615 -5.514 1.00 0.00 C ATOM 556 O ARG A 35 9.247 -6.551 -5.522 1.00 0.00 O ATOM 557 CB ARG A 35 6.587 -7.829 -3.860 1.00 0.00 C ATOM 558 CG ARG A 35 5.921 -7.846 -2.494 1.00 0.00 C ATOM 559 CD ARG A 35 5.450 -9.242 -2.120 1.00 0.00 C ATOM 560 NE ARG A 35 5.399 -9.434 -0.673 1.00 0.00 N ATOM 561 CZ ARG A 35 6.456 -9.759 0.063 1.00 0.00 C ATOM 562 NH1 ARG A 35 7.640 -9.927 -0.509 1.00 0.00 N ATOM 563 NH2 ARG A 35 6.329 -9.915 1.375 1.00 0.00 N ATOM 0 H ARG A 35 5.362 -5.643 -3.797 1.00 0.00 H new ATOM 0 HA ARG A 35 7.930 -6.211 -3.417 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.844 -8.073 -4.620 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.346 -8.610 -3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.622 -7.484 -1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.072 -7.162 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.461 -9.416 -2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.120 -9.981 -2.560 1.00 0.00 H new ATOM 0 HE ARG A 35 4.503 -9.312 -0.202 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.741 -9.807 -1.517 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.450 -10.177 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.420 -9.785 1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.141 -10.165 1.940 1.00 0.00 H new ATOM 577 N ASP A 36 7.296 -6.794 -6.615 1.00 0.00 N ATOM 578 CA ASP A 36 7.921 -6.929 -7.926 1.00 0.00 C ATOM 579 C ASP A 36 8.868 -5.765 -8.198 1.00 0.00 C ATOM 580 O ASP A 36 10.041 -5.967 -8.517 1.00 0.00 O ATOM 581 CB ASP A 36 6.853 -6.999 -9.019 1.00 0.00 C ATOM 582 CG ASP A 36 7.424 -7.419 -10.359 1.00 0.00 C ATOM 583 OD1 ASP A 36 8.598 -7.094 -10.632 1.00 0.00 O ATOM 584 OD2 ASP A 36 6.696 -8.073 -11.135 1.00 0.00 O ATOM 0 H ASP A 36 6.278 -6.849 -6.626 1.00 0.00 H new ATOM 0 HA ASP A 36 8.498 -7.854 -7.933 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.077 -7.704 -8.721 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.376 -6.024 -9.120 1.00 0.00 H new ATOM 589 N LEU A 37 8.353 -4.547 -8.071 1.00 0.00 N ATOM 590 CA LEU A 37 9.153 -3.350 -8.304 1.00 0.00 C ATOM 591 C LEU A 37 10.069 -3.067 -7.117 1.00 0.00 C ATOM 592 O LEU A 37 9.775 -3.424 -5.976 1.00 0.00 O ATOM 593 CB LEU A 37 8.244 -2.146 -8.558 1.00 0.00 C ATOM 594 CG LEU A 37 7.225 -2.303 -9.688 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.270 -1.119 -9.712 1.00 0.00 C ATOM 596 CD2 LEU A 37 7.931 -2.449 -11.027 1.00 0.00 C ATOM 0 H LEU A 37 7.385 -4.362 -7.808 1.00 0.00 H new ATOM 0 HA LEU A 37 9.772 -3.523 -9.184 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.705 -1.922 -7.638 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.871 -1.282 -8.778 1.00 0.00 H new ATOM 0 HG LEU A 37 6.645 -3.208 -9.506 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.552 -1.247 -10.522 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.739 -1.061 -8.762 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.834 -0.200 -9.869 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.190 -2.560 -11.819 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.536 -1.563 -11.218 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.573 -3.329 -11.006 1.00 0.00 H new ATOM 608 N PRO A 38 11.206 -2.409 -7.390 1.00 0.00 N ATOM 609 CA PRO A 38 12.186 -2.061 -6.357 1.00 0.00 C ATOM 610 C PRO A 38 11.673 -0.982 -5.410 1.00 0.00 C ATOM 611 O PRO A 38 10.477 -0.694 -5.371 1.00 0.00 O ATOM 612 CB PRO A 38 13.381 -1.543 -7.162 1.00 0.00 C ATOM 613 CG PRO A 38 12.792 -1.055 -8.441 1.00 0.00 C ATOM 614 CD PRO A 38 11.621 -1.953 -8.727 1.00 0.00 C ATOM 0 HA PRO A 38 12.422 -2.911 -5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.898 -0.742 -6.633 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.112 -2.332 -7.338 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.475 -0.016 -8.353 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.523 -1.098 -9.249 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.819 -1.418 -9.236 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.903 -2.789 -9.367 1.00 0.00 H new ATOM 622 N TYR A 39 12.585 -0.387 -4.650 1.00 0.00 N ATOM 623 CA TYR A 39 12.224 0.660 -3.701 1.00 0.00 C ATOM 624 C TYR A 39 12.128 2.015 -4.396 1.00 0.00 C ATOM 625 O TYR A 39 11.235 2.812 -4.107 1.00 0.00 O ATOM 626 CB TYR A 39 13.250 0.727 -2.568 1.00 0.00 C ATOM 627 CG TYR A 39 12.689 1.277 -1.276 1.00 0.00 C ATOM 628 CD1 TYR A 39 12.298 2.606 -1.176 1.00 0.00 C ATOM 629 CD2 TYR A 39 12.551 0.467 -0.156 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.786 3.113 0.003 1.00 0.00 C ATOM 631 CE2 TYR A 39 12.039 0.965 1.027 1.00 0.00 C ATOM 632 CZ TYR A 39 11.658 2.288 1.101 1.00 0.00 C ATOM 633 OH TYR A 39 11.148 2.789 2.277 1.00 0.00 O ATOM 0 H TYR A 39 13.580 -0.611 -4.672 1.00 0.00 H new ATOM 0 HA TYR A 39 11.247 0.416 -3.283 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.645 -0.273 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.088 1.348 -2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.396 3.254 -2.034 1.00 0.00 H new ATOM 0 HD2 TYR A 39 12.849 -0.570 -0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.488 4.149 0.064 1.00 0.00 H new ATOM 0 HE2 TYR A 39 11.938 0.322 1.889 1.00 0.00 H new ATOM 0 HH TYR A 39 10.930 3.737 2.161 1.00 0.00 H new ATOM 643 N ASP A 40 13.054 2.268 -5.314 1.00 0.00 N ATOM 644 CA ASP A 40 13.075 3.526 -6.053 1.00 0.00 C ATOM 645 C ASP A 40 11.838 3.658 -6.936 1.00 0.00 C ATOM 646 O ASP A 40 11.415 4.765 -7.266 1.00 0.00 O ATOM 647 CB ASP A 40 14.339 3.618 -6.909 1.00 0.00 C ATOM 648 CG ASP A 40 15.603 3.646 -6.073 1.00 0.00 C ATOM 649 OD1 ASP A 40 15.607 4.326 -5.026 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.590 2.988 -6.466 1.00 0.00 O ATOM 0 H ASP A 40 13.800 1.619 -5.565 1.00 0.00 H new ATOM 0 HA ASP A 40 13.074 4.343 -5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.376 2.768 -7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.293 4.517 -7.524 1.00 0.00 H new ATOM 655 N GLN A 41 11.263 2.520 -7.314 1.00 0.00 N ATOM 656 CA GLN A 41 10.075 2.510 -8.160 1.00 0.00 C ATOM 657 C GLN A 41 8.807 2.618 -7.319 1.00 0.00 C ATOM 658 O GLN A 41 7.772 3.080 -7.797 1.00 0.00 O ATOM 659 CB GLN A 41 10.035 1.234 -9.003 1.00 0.00 C ATOM 660 CG GLN A 41 10.846 1.327 -10.286 1.00 0.00 C ATOM 661 CD GLN A 41 10.277 0.470 -11.399 1.00 0.00 C ATOM 662 OE1 GLN A 41 9.088 0.544 -11.710 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.126 -0.351 -12.007 1.00 0.00 N ATOM 0 H GLN A 41 11.600 1.595 -7.048 1.00 0.00 H new ATOM 0 HA GLN A 41 10.124 3.374 -8.823 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.409 0.402 -8.406 1.00 0.00 H new ATOM 0 HB3 GLN A 41 8.999 1.006 -9.254 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.882 2.366 -10.614 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.873 1.021 -10.085 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.103 -0.380 -11.717 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.800 -0.952 -12.764 1.00 0.00 H new ATOM 672 N ALA A 42 8.897 2.187 -6.065 1.00 0.00 N ATOM 673 CA ALA A 42 7.757 2.237 -5.157 1.00 0.00 C ATOM 674 C ALA A 42 6.891 3.462 -5.430 1.00 0.00 C ATOM 675 O ALA A 42 7.390 4.506 -5.851 1.00 0.00 O ATOM 676 CB ALA A 42 8.233 2.236 -3.712 1.00 0.00 C ATOM 0 H ALA A 42 9.747 1.800 -5.655 1.00 0.00 H new ATOM 0 HA ALA A 42 7.148 1.349 -5.328 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.372 2.274 -3.045 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.803 1.328 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.866 3.106 -3.537 1.00 0.00 H new ATOM 682 N SER A 43 5.591 3.327 -5.189 1.00 0.00 N ATOM 683 CA SER A 43 4.654 4.422 -5.413 1.00 0.00 C ATOM 684 C SER A 43 3.706 4.578 -4.228 1.00 0.00 C ATOM 685 O SER A 43 3.445 3.621 -3.498 1.00 0.00 O ATOM 686 CB SER A 43 3.853 4.181 -6.694 1.00 0.00 C ATOM 687 OG SER A 43 3.287 5.388 -7.176 1.00 0.00 O ATOM 0 H SER A 43 5.162 2.470 -4.839 1.00 0.00 H new ATOM 0 HA SER A 43 5.228 5.343 -5.519 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.502 3.750 -7.457 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.062 3.456 -6.501 1.00 0.00 H new ATOM 0 HG SER A 43 2.782 5.208 -7.996 1.00 0.00 H new ATOM 693 N TRP A 44 3.194 5.789 -4.044 1.00 0.00 N ATOM 694 CA TRP A 44 2.275 6.071 -2.947 1.00 0.00 C ATOM 695 C TRP A 44 0.851 5.666 -3.313 1.00 0.00 C ATOM 696 O TRP A 44 0.387 5.929 -4.421 1.00 0.00 O ATOM 697 CB TRP A 44 2.319 7.557 -2.587 1.00 0.00 C ATOM 698 CG TRP A 44 3.445 7.912 -1.665 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.666 8.412 -2.017 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.455 7.792 -0.238 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.435 8.609 -0.895 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.715 8.237 0.209 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.523 7.353 0.705 1.00 0.00 C ATOM 704 CZ2 TRP A 44 5.062 8.255 1.557 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.869 7.370 2.043 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.130 7.819 2.459 1.00 0.00 C ATOM 0 H TRP A 44 3.399 6.591 -4.640 1.00 0.00 H new ATOM 0 HA TRP A 44 2.589 5.486 -2.083 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.410 8.142 -3.502 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.375 7.839 -2.121 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.981 8.622 -3.028 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.388 8.973 -0.886 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.549 7.006 0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.033 8.601 1.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.156 7.032 2.780 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.371 7.821 3.512 1.00 0.00 H new ATOM 717 N GLU A 45 0.163 5.024 -2.373 1.00 0.00 N ATOM 718 CA GLU A 45 -1.208 4.583 -2.599 1.00 0.00 C ATOM 719 C GLU A 45 -2.106 4.975 -1.429 1.00 0.00 C ATOM 720 O GLU A 45 -1.957 4.464 -0.319 1.00 0.00 O ATOM 721 CB GLU A 45 -1.252 3.067 -2.803 1.00 0.00 C ATOM 722 CG GLU A 45 -0.379 2.582 -3.948 1.00 0.00 C ATOM 723 CD GLU A 45 -0.978 2.887 -5.308 1.00 0.00 C ATOM 724 OE1 GLU A 45 -2.171 2.584 -5.513 1.00 0.00 O ATOM 725 OE2 GLU A 45 -0.251 3.431 -6.166 1.00 0.00 O ATOM 0 H GLU A 45 0.533 4.798 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.577 5.075 -3.499 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.936 2.576 -1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.282 2.763 -2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.603 3.049 -3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.228 1.507 -3.855 1.00 0.00 H new ATOM 732 N SER A 46 -3.037 5.888 -1.685 1.00 0.00 N ATOM 733 CA SER A 46 -3.956 6.354 -0.653 1.00 0.00 C ATOM 734 C SER A 46 -4.494 5.182 0.163 1.00 0.00 C ATOM 735 O SER A 46 -4.310 4.022 -0.201 1.00 0.00 O ATOM 736 CB SER A 46 -5.117 7.125 -1.285 1.00 0.00 C ATOM 737 OG SER A 46 -4.724 7.727 -2.506 1.00 0.00 O ATOM 0 H SER A 46 -3.175 6.320 -2.599 1.00 0.00 H new ATOM 0 HA SER A 46 -3.408 7.019 0.015 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.953 6.449 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.468 7.892 -0.594 1.00 0.00 H new ATOM 0 HG SER A 46 -5.483 8.212 -2.891 1.00 0.00 H new ATOM 743 N GLU A 47 -5.159 5.497 1.270 1.00 0.00 N ATOM 744 CA GLU A 47 -5.723 4.471 2.140 1.00 0.00 C ATOM 745 C GLU A 47 -7.091 4.021 1.634 1.00 0.00 C ATOM 746 O GLU A 47 -7.859 3.394 2.364 1.00 0.00 O ATOM 747 CB GLU A 47 -5.845 4.996 3.572 1.00 0.00 C ATOM 748 CG GLU A 47 -6.962 6.008 3.757 1.00 0.00 C ATOM 749 CD GLU A 47 -7.556 5.973 5.152 1.00 0.00 C ATOM 750 OE1 GLU A 47 -6.798 5.730 6.114 1.00 0.00 O ATOM 751 OE2 GLU A 47 -8.779 6.190 5.281 1.00 0.00 O ATOM 0 H GLU A 47 -5.320 6.453 1.586 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.051 3.613 2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.013 4.155 4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.900 5.454 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.578 7.008 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.748 5.814 3.027 1.00 0.00 H new ATOM 758 N ASP A 48 -7.387 4.345 0.380 1.00 0.00 N ATOM 759 CA ASP A 48 -8.661 3.974 -0.225 1.00 0.00 C ATOM 760 C ASP A 48 -8.455 2.965 -1.350 1.00 0.00 C ATOM 761 O ASP A 48 -9.401 2.591 -2.044 1.00 0.00 O ATOM 762 CB ASP A 48 -9.376 5.216 -0.761 1.00 0.00 C ATOM 763 CG ASP A 48 -10.207 5.909 0.300 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.343 5.456 0.554 1.00 0.00 O ATOM 765 OD2 ASP A 48 -9.723 6.906 0.876 1.00 0.00 O ATOM 0 H ASP A 48 -6.762 4.864 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.280 3.512 0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.638 5.915 -1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.019 4.930 -1.593 1.00 0.00 H new ATOM 770 N VAL A 49 -7.212 2.528 -1.525 1.00 0.00 N ATOM 771 CA VAL A 49 -6.881 1.561 -2.566 1.00 0.00 C ATOM 772 C VAL A 49 -7.118 0.134 -2.086 1.00 0.00 C ATOM 773 O VAL A 49 -6.769 -0.218 -0.959 1.00 0.00 O ATOM 774 CB VAL A 49 -5.416 1.703 -3.018 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.224 2.986 -3.814 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.482 1.666 -1.818 1.00 0.00 C ATOM 0 H VAL A 49 -6.418 2.828 -0.960 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.536 1.770 -3.412 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.171 0.862 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.183 3.069 -4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.865 2.967 -4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.487 3.842 -3.193 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.451 1.768 -2.156 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.725 2.486 -1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.600 0.717 -1.294 1.00 0.00 H new ATOM 786 N GLU A 50 -7.712 -0.684 -2.948 1.00 0.00 N ATOM 787 CA GLU A 50 -7.996 -2.074 -2.611 1.00 0.00 C ATOM 788 C GLU A 50 -6.901 -2.996 -3.141 1.00 0.00 C ATOM 789 O GLU A 50 -6.706 -3.113 -4.351 1.00 0.00 O ATOM 790 CB GLU A 50 -9.352 -2.494 -3.180 1.00 0.00 C ATOM 791 CG GLU A 50 -9.418 -2.443 -4.697 1.00 0.00 C ATOM 792 CD GLU A 50 -10.840 -2.482 -5.222 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.714 -3.041 -4.527 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.079 -1.952 -6.327 1.00 0.00 O ATOM 0 H GLU A 50 -8.006 -0.409 -3.885 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.025 -2.159 -1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.577 -3.508 -2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.126 -1.845 -2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.930 -1.533 -5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.859 -3.283 -5.109 1.00 0.00 H new ATOM 801 N ILE A 51 -6.191 -3.649 -2.227 1.00 0.00 N ATOM 802 CA ILE A 51 -5.118 -4.560 -2.601 1.00 0.00 C ATOM 803 C ILE A 51 -5.144 -5.822 -1.746 1.00 0.00 C ATOM 804 O ILE A 51 -5.612 -5.802 -0.607 1.00 0.00 O ATOM 805 CB ILE A 51 -3.737 -3.891 -2.466 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.718 -2.557 -3.215 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.647 -4.814 -2.989 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.662 -1.597 -2.712 1.00 0.00 C ATOM 0 H ILE A 51 -6.340 -3.563 -1.222 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.283 -4.828 -3.645 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.545 -3.697 -1.411 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.550 -2.747 -4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.697 -2.086 -3.127 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.677 -4.327 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.649 -5.741 -2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.832 -5.037 -4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.706 -0.673 -3.288 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.842 -1.377 -1.660 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.676 -2.048 -2.825 1.00 0.00 H new ATOM 820 N GLN A 52 -4.638 -6.918 -2.301 1.00 0.00 N ATOM 821 CA GLN A 52 -4.603 -8.190 -1.588 1.00 0.00 C ATOM 822 C GLN A 52 -4.098 -8.000 -0.162 1.00 0.00 C ATOM 823 O GLN A 52 -2.990 -7.508 0.055 1.00 0.00 O ATOM 824 CB GLN A 52 -3.712 -9.189 -2.328 1.00 0.00 C ATOM 825 CG GLN A 52 -4.150 -10.635 -2.159 1.00 0.00 C ATOM 826 CD GLN A 52 -3.230 -11.610 -2.867 1.00 0.00 C ATOM 827 OE1 GLN A 52 -2.548 -11.252 -3.828 1.00 0.00 O ATOM 828 NE2 GLN A 52 -3.205 -12.851 -2.394 1.00 0.00 N ATOM 0 H GLN A 52 -4.246 -6.951 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.619 -8.582 -1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.706 -8.941 -3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.688 -9.084 -1.971 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.184 -10.879 -1.097 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -5.163 -10.751 -2.545 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.787 -13.104 -1.595 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.604 -13.551 -2.829 1.00 0.00 H new ATOM 837 N ASP A 53 -4.918 -8.391 0.808 1.00 0.00 N ATOM 838 CA ASP A 53 -4.554 -8.265 2.214 1.00 0.00 C ATOM 839 C ASP A 53 -3.987 -6.879 2.507 1.00 0.00 C ATOM 840 O ASP A 53 -3.017 -6.738 3.251 1.00 0.00 O ATOM 841 CB ASP A 53 -3.534 -9.338 2.598 1.00 0.00 C ATOM 842 CG ASP A 53 -4.166 -10.705 2.764 1.00 0.00 C ATOM 843 OD1 ASP A 53 -5.287 -10.779 3.311 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.541 -11.703 2.346 1.00 0.00 O ATOM 0 H ASP A 53 -5.839 -8.798 0.646 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.456 -8.403 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.760 -9.390 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.044 -9.052 3.529 1.00 0.00 H new ATOM 849 N TYR A 54 -4.599 -5.859 1.915 1.00 0.00 N ATOM 850 CA TYR A 54 -4.153 -4.484 2.109 1.00 0.00 C ATOM 851 C TYR A 54 -4.381 -4.036 3.549 1.00 0.00 C ATOM 852 O TYR A 54 -3.475 -3.515 4.200 1.00 0.00 O ATOM 853 CB TYR A 54 -4.889 -3.547 1.149 1.00 0.00 C ATOM 854 CG TYR A 54 -4.379 -2.124 1.183 1.00 0.00 C ATOM 855 CD1 TYR A 54 -3.021 -1.854 1.300 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.255 -1.050 1.096 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.551 -0.556 1.331 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.794 0.252 1.125 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.441 0.494 1.243 1.00 0.00 C ATOM 860 OH TYR A 54 -2.977 1.789 1.273 1.00 0.00 O ATOM 0 H TYR A 54 -5.405 -5.958 1.297 1.00 0.00 H new ATOM 0 HA TYR A 54 -3.084 -4.442 1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.796 -3.934 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.951 -3.550 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.321 -2.674 1.368 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.315 -1.236 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.492 -0.364 1.424 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.489 1.076 1.056 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.557 2.357 0.724 1.00 0.00 H new ATOM 870 N ASP A 55 -5.598 -4.243 4.041 1.00 0.00 N ATOM 871 CA ASP A 55 -5.946 -3.863 5.405 1.00 0.00 C ATOM 872 C ASP A 55 -4.971 -4.474 6.406 1.00 0.00 C ATOM 873 O ASP A 55 -4.578 -3.829 7.379 1.00 0.00 O ATOM 874 CB ASP A 55 -7.374 -4.304 5.731 1.00 0.00 C ATOM 875 CG ASP A 55 -8.415 -3.500 4.977 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.090 -2.983 3.887 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.554 -3.389 5.475 1.00 0.00 O ATOM 0 H ASP A 55 -6.360 -4.672 3.515 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.882 -2.777 5.480 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.489 -5.360 5.488 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.547 -4.202 6.802 1.00 0.00 H new ATOM 882 N LEU A 56 -4.584 -5.721 6.161 1.00 0.00 N ATOM 883 CA LEU A 56 -3.655 -6.421 7.041 1.00 0.00 C ATOM 884 C LEU A 56 -2.373 -5.616 7.230 1.00 0.00 C ATOM 885 O LEU A 56 -2.000 -5.277 8.354 1.00 0.00 O ATOM 886 CB LEU A 56 -3.324 -7.802 6.473 1.00 0.00 C ATOM 887 CG LEU A 56 -4.462 -8.824 6.487 1.00 0.00 C ATOM 888 CD1 LEU A 56 -3.934 -10.214 6.167 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.168 -8.817 7.835 1.00 0.00 C ATOM 0 H LEU A 56 -4.899 -6.268 5.360 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.134 -6.541 8.013 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.986 -7.678 5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.486 -8.213 7.036 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.184 -8.546 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.757 -10.928 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.474 -10.210 5.179 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.191 -10.501 6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -5.975 -9.550 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.456 -9.070 8.620 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.580 -7.826 8.025 1.00 0.00 H new ATOM 901 N PHE A 57 -1.703 -5.311 6.124 1.00 0.00 N ATOM 902 CA PHE A 57 -0.464 -4.544 6.167 1.00 0.00 C ATOM 903 C PHE A 57 -0.646 -3.260 6.970 1.00 0.00 C ATOM 904 O PHE A 57 0.048 -3.028 7.960 1.00 0.00 O ATOM 905 CB PHE A 57 0.004 -4.210 4.749 1.00 0.00 C ATOM 906 CG PHE A 57 0.758 -5.328 4.088 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.120 -6.513 3.760 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.106 -5.194 3.795 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.811 -7.544 3.150 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.802 -6.221 3.186 1.00 0.00 C ATOM 911 CZ PHE A 57 2.154 -7.398 2.864 1.00 0.00 C ATOM 0 H PHE A 57 -1.998 -5.584 5.186 1.00 0.00 H new ATOM 0 HA PHE A 57 0.294 -5.154 6.658 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.863 -3.957 4.139 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.639 -3.325 4.784 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.930 -6.633 3.983 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.618 -4.277 4.045 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.301 -8.462 2.898 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.852 -6.104 2.962 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.697 -8.202 2.390 1.00 0.00 H new ATOM 921 N LYS A 58 -1.586 -2.426 6.537 1.00 0.00 N ATOM 922 CA LYS A 58 -1.863 -1.165 7.214 1.00 0.00 C ATOM 923 C LYS A 58 -2.117 -1.390 8.701 1.00 0.00 C ATOM 924 O LYS A 58 -1.597 -0.661 9.545 1.00 0.00 O ATOM 925 CB LYS A 58 -3.072 -0.475 6.577 1.00 0.00 C ATOM 926 CG LYS A 58 -2.952 -0.305 5.073 1.00 0.00 C ATOM 927 CD LYS A 58 -4.308 -0.391 4.393 1.00 0.00 C ATOM 928 CE LYS A 58 -5.041 0.941 4.439 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.360 1.351 5.834 1.00 0.00 N ATOM 0 H LYS A 58 -2.169 -2.602 5.719 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.988 -0.524 7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.969 -1.054 6.798 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.204 0.505 7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.492 0.658 4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.292 -1.074 4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.177 -0.700 3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -4.912 -1.157 4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.429 1.709 3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.963 0.868 3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.266 1.861 5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.429 0.506 6.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.608 1.973 6.194 1.00 0.00 H new ATOM 943 N GLN A 59 -2.918 -2.403 9.013 1.00 0.00 N ATOM 944 CA GLN A 59 -3.240 -2.724 10.399 1.00 0.00 C ATOM 945 C GLN A 59 -1.982 -3.089 11.179 1.00 0.00 C ATOM 946 O GLN A 59 -1.833 -2.722 12.344 1.00 0.00 O ATOM 947 CB GLN A 59 -4.244 -3.876 10.458 1.00 0.00 C ATOM 948 CG GLN A 59 -4.546 -4.348 11.871 1.00 0.00 C ATOM 949 CD GLN A 59 -5.873 -5.074 11.973 1.00 0.00 C ATOM 950 OE1 GLN A 59 -6.778 -4.640 12.687 1.00 0.00 O ATOM 951 NE2 GLN A 59 -5.996 -6.186 11.258 1.00 0.00 N ATOM 0 H GLN A 59 -3.356 -3.016 8.325 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.685 -1.840 10.856 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.173 -3.562 9.982 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.857 -4.714 9.879 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.748 -5.009 12.207 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.553 -3.490 12.543 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.220 -6.509 10.680 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.866 -6.717 11.287 1.00 0.00 H new ATOM 960 N SER A 60 -1.078 -3.816 10.529 1.00 0.00 N ATOM 961 CA SER A 60 0.166 -4.235 11.163 1.00 0.00 C ATOM 962 C SER A 60 1.083 -3.039 11.403 1.00 0.00 C ATOM 963 O SER A 60 1.337 -2.656 12.545 1.00 0.00 O ATOM 964 CB SER A 60 0.880 -5.274 10.297 1.00 0.00 C ATOM 965 OG SER A 60 1.746 -6.080 11.077 1.00 0.00 O ATOM 0 H SER A 60 -1.184 -4.127 9.563 1.00 0.00 H new ATOM 0 HA SER A 60 -0.079 -4.682 12.126 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.144 -5.904 9.798 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.451 -4.771 9.517 1.00 0.00 H new ATOM 0 HG SER A 60 2.189 -6.737 10.500 1.00 0.00 H new ATOM 971 N TYR A 61 1.577 -2.454 10.318 1.00 0.00 N ATOM 972 CA TYR A 61 2.469 -1.304 10.408 1.00 0.00 C ATOM 973 C TYR A 61 2.065 -0.392 11.563 1.00 0.00 C ATOM 974 O TYR A 61 2.908 0.045 12.347 1.00 0.00 O ATOM 975 CB TYR A 61 2.457 -0.518 9.096 1.00 0.00 C ATOM 976 CG TYR A 61 2.996 0.888 9.227 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.279 1.120 9.707 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.222 1.986 8.870 1.00 0.00 C ATOM 979 CE1 TYR A 61 4.775 2.403 9.829 1.00 0.00 C ATOM 980 CE2 TYR A 61 2.711 3.273 8.987 1.00 0.00 C ATOM 981 CZ TYR A 61 3.987 3.476 9.468 1.00 0.00 C ATOM 982 OH TYR A 61 4.478 4.756 9.587 1.00 0.00 O ATOM 0 H TYR A 61 1.375 -2.757 9.365 1.00 0.00 H new ATOM 0 HA TYR A 61 3.478 -1.672 10.594 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.047 -1.057 8.354 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.435 -0.473 8.719 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.899 0.282 9.990 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.221 1.831 8.495 1.00 0.00 H new ATOM 0 HE1 TYR A 61 5.774 2.565 10.205 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.097 4.115 8.703 1.00 0.00 H new ATOM 0 HH TYR A 61 3.782 5.398 9.335 1.00 0.00 H new ATOM 992 N TRP A 62 0.771 -0.111 11.662 1.00 0.00 N ATOM 993 CA TRP A 62 0.255 0.748 12.721 1.00 0.00 C ATOM 994 C TRP A 62 0.639 0.210 14.095 1.00 0.00 C ATOM 995 O TRP A 62 1.301 0.891 14.876 1.00 0.00 O ATOM 996 CB TRP A 62 -1.266 0.867 12.613 1.00 0.00 C ATOM 997 CG TRP A 62 -1.713 1.914 11.637 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.570 1.743 10.588 1.00 0.00 C ATOM 999 CD2 TRP A 62 -1.322 3.291 11.619 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.736 2.932 9.919 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.982 3.897 10.532 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.481 4.072 12.416 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.824 5.245 10.224 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 -0.325 5.410 12.109 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.995 5.986 11.021 1.00 0.00 C ATOM 0 H TRP A 62 0.060 -0.465 11.022 1.00 0.00 H new ATOM 0 HA TRP A 62 0.699 1.736 12.602 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.678 -0.097 12.315 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.676 1.099 13.596 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -3.047 0.811 10.323 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.325 3.073 9.099 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.038 3.637 13.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -2.338 5.691 9.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.324 6.022 12.718 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.854 7.035 10.808 1.00 0.00 H new ATOM 1016 N ASN A 63 0.218 -1.018 14.383 1.00 0.00 N ATOM 1017 CA ASN A 63 0.519 -1.648 15.664 1.00 0.00 C ATOM 1018 C ASN A 63 2.004 -1.532 15.992 1.00 0.00 C ATOM 1019 O ASN A 63 2.383 -0.950 17.008 1.00 0.00 O ATOM 1020 CB ASN A 63 0.103 -3.120 15.642 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.382 -3.305 15.891 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.787 -3.837 16.925 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -2.200 -2.865 14.943 1.00 0.00 N ATOM 0 H ASN A 63 -0.332 -1.596 13.747 1.00 0.00 H new ATOM 0 HA ASN A 63 -0.047 -1.129 16.438 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.364 -3.554 14.677 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.666 -3.665 16.399 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.209 -2.961 15.055 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.819 -2.430 14.102 1.00 0.00 H new ATOM 1030 N HIS A 64 2.842 -2.091 15.123 1.00 0.00 N ATOM 1031 CA HIS A 64 4.286 -2.050 15.319 1.00 0.00 C ATOM 1032 C HIS A 64 4.829 -0.647 15.065 1.00 0.00 C ATOM 1033 O HIS A 64 6.029 -0.464 14.858 1.00 0.00 O ATOM 1034 CB HIS A 64 4.977 -3.052 14.393 1.00 0.00 C ATOM 1035 CG HIS A 64 6.267 -3.582 14.940 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.468 -3.471 14.273 1.00 0.00 N ATOM 1037 CD2 HIS A 64 6.539 -4.227 16.098 1.00 0.00 C ATOM 1038 CE1 HIS A 64 8.424 -4.028 14.996 1.00 0.00 C ATOM 1039 NE2 HIS A 64 7.886 -4.494 16.109 1.00 0.00 N ATOM 0 H HIS A 64 2.545 -2.577 14.277 1.00 0.00 H new ATOM 0 HA HIS A 64 4.495 -2.320 16.354 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.301 -3.886 14.205 1.00 0.00 H new ATOM 0 HB3 HIS A 64 5.168 -2.574 13.432 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.829 -4.484 16.870 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.467 -4.091 14.723 1.00 0.00 H new ATOM 0 HE2 HIS A 64 8.389 -4.974 16.855 1.00 0.00 H new