USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 119:sc= 0.785 USER MOD Set 1.2: A 33 CYS SG : rot 173:sc= -0.0355 USER MOD Set 1.3: A 35 HIS :FLIP no HE2:sc= 0.065 F(o=-2.4,f=-1.5) USER MOD Set 1.4: A 52 CYS SG : rot 70:sc= -1.36! USER MOD Set 1.5: A 55 CYS SG : rot -53:sc= -0.981 USER MOD Set 2.1: A 18 CYS SG : rot -145:sc= 1.09! USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -2.09 USER MOD Set 2.3: A 38 CYS SG : rot 87:sc= -0.0505 USER MOD Set 2.4: A 41 CYS SG : rot 123:sc= -0.111 USER MOD Single : A 23 GLN : amide:sc= -2.18! C(o=-2.2!,f=-2.8!) USER MOD Single : A 26 GLN : amide:sc= -4.5! C(o=-4.5!,f=-13!) USER MOD Single : A 27 ASN : amide:sc= -0.0512 X(o=-0.051,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0481 USER MOD Single : A 40 SER OG : rot -80:sc= 0.104 USER MOD Single : A 45 HIS : no HE2:sc= -5.86! C(o=-5.9!,f=-6.9!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0784 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 59 THR OG1 : rot -53:sc= 0.206 USER MOD Single : A 64 ASN : amide:sc= 0.846 K(o=0.85,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -110:sc= -0.0716 (180deg=-1.91!) USER MOD Single : A 70 MET CE :methyl 138:sc= -4.24! (180deg=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.967 -11.678 4.538 1.00 0.00 N ATOM 145 CA ILE A 14 -2.251 -10.256 4.396 1.00 0.00 C ATOM 146 C ILE A 14 -2.900 -9.696 5.657 1.00 0.00 C ATOM 147 O ILE A 14 -3.791 -10.304 6.249 1.00 0.00 O ATOM 148 CB ILE A 14 -3.175 -9.984 3.193 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.511 -10.452 1.897 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.521 -8.505 3.115 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.420 -10.372 0.690 1.00 0.00 C ATOM 0 HA ILE A 14 -1.295 -9.759 4.230 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.099 -10.546 3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.623 -9.847 1.714 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.175 -11.481 2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.174 -8.329 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.030 -8.202 4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.607 -7.923 2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.884 -10.719 -0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.296 -10.999 0.852 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.736 -9.340 0.540 1.00 0.00 H new ATOM 163 N PRO A 15 -2.444 -8.507 6.079 1.00 0.00 N ATOM 164 CA PRO A 15 -2.967 -7.837 7.273 1.00 0.00 C ATOM 165 C PRO A 15 -4.392 -7.331 7.077 1.00 0.00 C ATOM 166 O PRO A 15 -4.841 -7.134 5.947 1.00 0.00 O ATOM 167 CB PRO A 15 -2.005 -6.663 7.471 1.00 0.00 C ATOM 168 CG PRO A 15 -1.453 -6.392 6.114 1.00 0.00 C ATOM 169 CD PRO A 15 -1.383 -7.725 5.422 1.00 0.00 C ATOM 0 HA PRO A 15 -3.020 -8.511 8.128 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.522 -5.790 7.869 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.214 -6.914 8.177 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.091 -5.700 5.564 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.466 -5.933 6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.558 -7.631 4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.405 -8.191 5.545 1.00 0.00 H new ATOM 177 N PHE A 16 -5.098 -7.122 8.182 1.00 0.00 N ATOM 178 CA PHE A 16 -6.473 -6.639 8.131 1.00 0.00 C ATOM 179 C PHE A 16 -6.554 -5.180 8.573 1.00 0.00 C ATOM 180 O PHE A 16 -7.354 -4.405 8.048 1.00 0.00 O ATOM 181 CB PHE A 16 -7.373 -7.502 9.018 1.00 0.00 C ATOM 182 CG PHE A 16 -8.809 -7.062 9.023 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.187 -5.894 9.665 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.781 -7.817 8.386 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.508 -5.486 9.672 1.00 0.00 C ATOM 186 CE2 PHE A 16 -11.103 -7.414 8.389 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.467 -6.248 9.034 1.00 0.00 C ATOM 0 H PHE A 16 -4.741 -7.279 9.124 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.817 -6.708 7.099 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.319 -8.537 8.679 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.991 -7.481 10.039 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.441 -5.295 10.166 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.502 -8.730 7.882 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.789 -4.573 10.176 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.851 -8.010 7.887 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.500 -5.933 9.039 1.00 0.00 H new ATOM 197 N ARG A 17 -5.720 -4.814 9.541 1.00 0.00 N ATOM 198 CA ARG A 17 -5.698 -3.450 10.055 1.00 0.00 C ATOM 199 C ARG A 17 -4.265 -2.941 10.184 1.00 0.00 C ATOM 200 O ARG A 17 -3.312 -3.719 10.135 1.00 0.00 O ATOM 201 CB ARG A 17 -6.399 -3.383 11.413 1.00 0.00 C ATOM 202 CG ARG A 17 -5.560 -3.924 12.559 1.00 0.00 C ATOM 203 CD ARG A 17 -6.025 -3.373 13.898 1.00 0.00 C ATOM 204 NE ARG A 17 -7.121 -4.156 14.462 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.400 -4.201 15.760 1.00 0.00 C ATOM 206 NH1 ARG A 17 -6.668 -3.510 16.623 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.414 -4.937 16.197 1.00 0.00 N ATOM 0 H ARG A 17 -5.051 -5.443 9.985 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.229 -2.813 9.348 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.663 -2.347 11.625 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.331 -3.945 11.359 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.618 -5.012 12.572 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.514 -3.663 12.400 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.188 -3.365 14.597 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.346 -2.339 13.773 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.704 -4.698 13.824 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.889 -2.942 16.291 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.884 -3.546 17.619 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.980 -5.469 15.536 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.627 -4.971 17.194 1.00 0.00 H new ATOM 221 N CYS A 18 -4.121 -1.631 10.349 1.00 0.00 N ATOM 222 CA CYS A 18 -2.806 -1.017 10.485 1.00 0.00 C ATOM 223 C CYS A 18 -2.079 -1.553 11.715 1.00 0.00 C ATOM 224 O CYS A 18 -2.696 -2.128 12.612 1.00 0.00 O ATOM 225 CB CYS A 18 -2.937 0.505 10.579 1.00 0.00 C ATOM 226 SG CYS A 18 -1.362 1.370 10.877 1.00 0.00 S ATOM 0 H CYS A 18 -4.900 -0.973 10.392 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.222 -1.271 9.600 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.375 0.879 9.654 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.632 0.750 11.382 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.573 2.408 11.630 1.00 0.00 H new ATOM 231 N PHE A 19 -0.765 -1.360 11.750 1.00 0.00 N ATOM 232 CA PHE A 19 0.046 -1.824 12.869 1.00 0.00 C ATOM 233 C PHE A 19 0.618 -0.646 13.652 1.00 0.00 C ATOM 234 O PHE A 19 0.827 -0.735 14.862 1.00 0.00 O ATOM 235 CB PHE A 19 1.183 -2.717 12.367 1.00 0.00 C ATOM 236 CG PHE A 19 1.652 -2.368 10.983 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.932 -2.772 9.871 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.815 -1.638 10.795 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.361 -2.452 8.596 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.248 -1.315 9.523 1.00 0.00 C ATOM 241 CZ PHE A 19 2.521 -1.724 8.422 1.00 0.00 C ATOM 0 H PHE A 19 -0.239 -0.885 11.016 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.595 -2.403 13.534 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.024 -2.643 13.057 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.851 -3.755 12.379 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.025 -3.344 10.001 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.389 -1.318 11.652 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.789 -2.771 7.737 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.154 -0.743 9.390 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.859 -1.475 7.427 1.00 0.00 H new ATOM 251 N ILE A 20 0.869 0.455 12.953 1.00 0.00 N ATOM 252 CA ILE A 20 1.416 1.651 13.581 1.00 0.00 C ATOM 253 C ILE A 20 0.416 2.266 14.555 1.00 0.00 C ATOM 254 O ILE A 20 0.798 2.843 15.573 1.00 0.00 O ATOM 255 CB ILE A 20 1.811 2.708 12.533 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.950 2.185 11.655 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.215 4.006 13.216 1.00 0.00 C ATOM 258 CD1 ILE A 20 3.283 3.094 10.493 1.00 0.00 C ATOM 0 H ILE A 20 0.702 0.544 11.951 1.00 0.00 H new ATOM 0 HA ILE A 20 2.308 1.341 14.126 1.00 0.00 H new ATOM 0 HB ILE A 20 0.949 2.908 11.897 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.841 2.053 12.270 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.680 1.202 11.271 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.491 4.743 12.462 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.378 4.384 13.803 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.065 3.822 13.873 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.099 2.661 9.914 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.406 3.206 9.856 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.585 4.071 10.870 1.00 0.00 H new ATOM 270 N CYS A 21 -0.868 2.138 14.236 1.00 0.00 N ATOM 271 CA CYS A 21 -1.924 2.680 15.081 1.00 0.00 C ATOM 272 C CYS A 21 -2.865 1.574 15.553 1.00 0.00 C ATOM 273 O CYS A 21 -3.642 1.763 16.488 1.00 0.00 O ATOM 274 CB CYS A 21 -2.715 3.748 14.324 1.00 0.00 C ATOM 275 SG CYS A 21 -3.371 3.190 12.719 1.00 0.00 S ATOM 0 H CYS A 21 -1.202 1.663 13.397 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.458 3.134 15.955 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.545 4.080 14.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.072 4.613 14.161 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.025 4.162 12.156 1.00 0.00 H new ATOM 280 N ARG A 22 -2.786 0.420 14.899 1.00 0.00 N ATOM 281 CA ARG A 22 -3.630 -0.716 15.249 1.00 0.00 C ATOM 282 C ARG A 22 -5.101 -0.398 15.000 1.00 0.00 C ATOM 283 O ARG A 22 -5.975 -0.826 15.754 1.00 0.00 O ATOM 284 CB ARG A 22 -3.422 -1.100 16.716 1.00 0.00 C ATOM 285 CG ARG A 22 -1.979 -1.434 17.059 1.00 0.00 C ATOM 286 CD ARG A 22 -1.531 -2.723 16.388 1.00 0.00 C ATOM 287 NE ARG A 22 -2.237 -3.888 16.914 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.936 -4.469 18.070 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.948 -3.996 18.816 1.00 0.00 N ATOM 290 NH2 ARG A 22 -2.624 -5.526 18.482 1.00 0.00 N ATOM 0 H ARG A 22 -2.146 0.247 14.124 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.345 -1.556 14.616 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.756 -0.278 17.349 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.051 -1.959 16.951 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.331 -0.615 16.746 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.873 -1.529 18.140 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.701 -2.651 15.314 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.459 -2.853 16.533 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.003 -4.277 16.364 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.416 -3.184 18.503 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.719 -4.444 19.703 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.385 -5.893 17.911 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.392 -5.971 19.370 1.00 0.00 H new ATOM 304 N GLN A 23 -5.367 0.356 13.938 1.00 0.00 N ATOM 305 CA GLN A 23 -6.732 0.732 13.590 1.00 0.00 C ATOM 306 C GLN A 23 -7.071 0.297 12.168 1.00 0.00 C ATOM 307 O GLN A 23 -6.208 -0.178 11.431 1.00 0.00 O ATOM 308 CB GLN A 23 -6.919 2.243 13.732 1.00 0.00 C ATOM 309 CG GLN A 23 -5.935 2.890 14.694 1.00 0.00 C ATOM 310 CD GLN A 23 -6.375 2.780 16.141 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.453 2.262 16.436 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.542 3.267 17.052 1.00 0.00 N ATOM 0 H GLN A 23 -4.655 0.718 13.304 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.408 0.223 14.277 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.814 2.707 12.751 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.934 2.445 14.074 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.958 2.421 14.579 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.816 3.942 14.433 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.659 3.688 16.763 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.785 3.221 18.042 1.00 0.00 H new ATOM 321 N ALA A 24 -8.334 0.463 11.789 1.00 0.00 N ATOM 322 CA ALA A 24 -8.787 0.089 10.455 1.00 0.00 C ATOM 323 C ALA A 24 -7.945 0.767 9.380 1.00 0.00 C ATOM 324 O ALA A 24 -7.831 1.992 9.347 1.00 0.00 O ATOM 325 CB ALA A 24 -10.256 0.442 10.278 1.00 0.00 C ATOM 0 H ALA A 24 -9.062 0.854 12.387 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.668 -0.989 10.347 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.581 0.157 9.277 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.851 -0.093 11.018 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.391 1.515 10.411 1.00 0.00 H new ATOM 331 N PHE A 25 -7.355 -0.038 8.502 1.00 0.00 N ATOM 332 CA PHE A 25 -6.522 0.485 7.425 1.00 0.00 C ATOM 333 C PHE A 25 -7.204 1.659 6.730 1.00 0.00 C ATOM 334 O PHE A 25 -8.210 1.486 6.043 1.00 0.00 O ATOM 335 CB PHE A 25 -6.215 -0.617 6.409 1.00 0.00 C ATOM 336 CG PHE A 25 -4.961 -1.384 6.716 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.783 -0.720 7.019 1.00 0.00 C ATOM 338 CD2 PHE A 25 -4.959 -2.770 6.701 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.627 -1.423 7.302 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.807 -3.478 6.984 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.639 -2.804 7.284 1.00 0.00 C ATOM 0 H PHE A 25 -7.438 -1.055 8.515 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.587 0.838 7.861 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.055 -1.310 6.372 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.125 -0.172 5.418 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.768 0.360 7.034 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.869 -3.303 6.465 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.716 -0.893 7.537 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.819 -4.558 6.971 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.737 -3.356 7.504 1.00 0.00 H new ATOM 351 N GLN A 26 -6.649 2.852 6.915 1.00 0.00 N ATOM 352 CA GLN A 26 -7.205 4.055 6.306 1.00 0.00 C ATOM 353 C GLN A 26 -6.318 4.549 5.169 1.00 0.00 C ATOM 354 O GLN A 26 -5.242 5.099 5.401 1.00 0.00 O ATOM 355 CB GLN A 26 -7.367 5.155 7.357 1.00 0.00 C ATOM 356 CG GLN A 26 -8.336 4.794 8.472 1.00 0.00 C ATOM 357 CD GLN A 26 -9.545 4.029 7.970 1.00 0.00 C ATOM 358 OE1 GLN A 26 -9.437 2.872 7.563 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.705 4.674 7.995 1.00 0.00 N ATOM 0 H GLN A 26 -5.816 3.012 7.481 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.184 3.806 5.897 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.392 5.377 7.792 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.712 6.066 6.867 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.816 4.195 9.220 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.668 5.706 8.969 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.748 5.633 8.341 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.553 4.211 7.668 1.00 0.00 H new ATOM 368 N ASN A 27 -6.777 4.350 3.937 1.00 0.00 N ATOM 369 CA ASN A 27 -6.024 4.774 2.763 1.00 0.00 C ATOM 370 C ASN A 27 -4.615 4.189 2.779 1.00 0.00 C ATOM 371 O ASN A 27 -3.618 4.904 2.670 1.00 0.00 O ATOM 372 CB ASN A 27 -5.954 6.301 2.701 1.00 0.00 C ATOM 373 CG ASN A 27 -7.249 6.958 3.137 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.338 6.452 2.863 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.138 8.091 3.820 1.00 0.00 N ATOM 0 H ASN A 27 -7.667 3.898 3.727 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.541 4.404 1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.141 6.651 3.337 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.718 6.610 1.683 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.975 8.578 4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.215 8.475 4.025 1.00 0.00 H new ATOM 382 N PRO A 28 -4.529 2.858 2.917 1.00 0.00 N ATOM 383 CA PRO A 28 -3.247 2.147 2.950 1.00 0.00 C ATOM 384 C PRO A 28 -2.548 2.150 1.595 1.00 0.00 C ATOM 385 O PRO A 28 -3.195 2.057 0.551 1.00 0.00 O ATOM 386 CB PRO A 28 -3.642 0.722 3.345 1.00 0.00 C ATOM 387 CG PRO A 28 -5.056 0.583 2.898 1.00 0.00 C ATOM 388 CD PRO A 28 -5.675 1.944 3.053 1.00 0.00 C ATOM 0 HA PRO A 28 -2.540 2.613 3.636 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.000 -0.015 2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.550 0.569 4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.107 0.247 1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.584 -0.157 3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.431 2.131 2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.165 2.055 4.020 1.00 0.00 H new ATOM 396 N VAL A 29 -1.223 2.256 1.617 1.00 0.00 N ATOM 397 CA VAL A 29 -0.436 2.269 0.390 1.00 0.00 C ATOM 398 C VAL A 29 0.592 1.144 0.385 1.00 0.00 C ATOM 399 O VAL A 29 1.200 0.839 1.411 1.00 0.00 O ATOM 400 CB VAL A 29 0.290 3.615 0.204 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.709 4.728 -0.071 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.137 3.937 1.426 1.00 0.00 C ATOM 0 H VAL A 29 -0.672 2.334 2.472 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.133 2.123 -0.435 1.00 0.00 H new ATOM 0 HB VAL A 29 0.953 3.534 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.177 5.671 -0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.267 4.500 -0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.400 4.813 0.768 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.643 4.891 1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.497 3.999 2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.879 3.152 1.571 1.00 0.00 H new ATOM 412 N VAL A 30 0.782 0.529 -0.778 1.00 0.00 N ATOM 413 CA VAL A 30 1.739 -0.562 -0.918 1.00 0.00 C ATOM 414 C VAL A 30 3.128 -0.035 -1.260 1.00 0.00 C ATOM 415 O VAL A 30 3.289 0.782 -2.167 1.00 0.00 O ATOM 416 CB VAL A 30 1.298 -1.559 -2.007 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.433 -0.936 -3.388 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.106 -2.844 -1.911 1.00 0.00 C ATOM 0 H VAL A 30 0.286 0.768 -1.637 1.00 0.00 H new ATOM 0 HA VAL A 30 1.775 -1.076 0.042 1.00 0.00 H new ATOM 0 HB VAL A 30 0.248 -1.804 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.117 -1.655 -4.144 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.806 -0.046 -3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.473 -0.660 -3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.781 -3.537 -2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.164 -2.619 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.952 -3.298 -0.932 1.00 0.00 H new ATOM 428 N THR A 31 4.131 -0.509 -0.528 1.00 0.00 N ATOM 429 CA THR A 31 5.508 -0.085 -0.752 1.00 0.00 C ATOM 430 C THR A 31 6.320 -1.188 -1.422 1.00 0.00 C ATOM 431 O THR A 31 5.814 -2.283 -1.670 1.00 0.00 O ATOM 432 CB THR A 31 6.195 0.313 0.568 1.00 0.00 C ATOM 433 OG1 THR A 31 5.847 -0.615 1.601 1.00 0.00 O ATOM 434 CG2 THR A 31 5.792 1.719 0.985 1.00 0.00 C ATOM 0 H THR A 31 4.016 -1.187 0.225 1.00 0.00 H new ATOM 0 HA THR A 31 5.469 0.784 -1.409 1.00 0.00 H new ATOM 0 HB THR A 31 7.273 0.293 0.411 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.658 -1.050 1.936 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.289 1.978 1.920 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.085 2.427 0.210 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.712 1.761 1.125 1.00 0.00 H new ATOM 442 N LYS A 32 7.582 -0.892 -1.714 1.00 0.00 N ATOM 443 CA LYS A 32 8.466 -1.859 -2.354 1.00 0.00 C ATOM 444 C LYS A 32 8.664 -3.085 -1.469 1.00 0.00 C ATOM 445 O LYS A 32 8.900 -4.188 -1.963 1.00 0.00 O ATOM 446 CB LYS A 32 9.821 -1.216 -2.662 1.00 0.00 C ATOM 447 CG LYS A 32 9.859 -0.487 -3.994 1.00 0.00 C ATOM 448 CD LYS A 32 11.266 -0.030 -4.339 1.00 0.00 C ATOM 449 CE LYS A 32 11.302 0.708 -5.669 1.00 0.00 C ATOM 450 NZ LYS A 32 12.654 0.664 -6.291 1.00 0.00 N ATOM 0 H LYS A 32 8.016 0.010 -1.518 1.00 0.00 H new ATOM 0 HA LYS A 32 8.000 -2.177 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.070 -0.514 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.590 -1.989 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.486 -1.144 -4.780 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.194 0.376 -3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.642 0.621 -3.550 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.930 -0.894 -4.383 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.575 0.266 -6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.006 1.746 -5.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.637 1.178 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.344 1.109 -5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.926 -0.325 -6.460 1.00 0.00 H new ATOM 464 N CYS A 33 8.563 -2.886 -0.159 1.00 0.00 N ATOM 465 CA CYS A 33 8.730 -3.976 0.796 1.00 0.00 C ATOM 466 C CYS A 33 7.462 -4.822 0.882 1.00 0.00 C ATOM 467 O CYS A 33 7.338 -5.685 1.750 1.00 0.00 O ATOM 468 CB CYS A 33 9.081 -3.422 2.178 1.00 0.00 C ATOM 469 SG CYS A 33 7.922 -2.157 2.789 1.00 0.00 S ATOM 0 H CYS A 33 8.366 -1.980 0.266 1.00 0.00 H new ATOM 0 HA CYS A 33 9.546 -4.609 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.111 -4.246 2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.083 -2.994 2.142 1.00 0.00 H new ATOM 0 HG CYS A 33 8.212 -1.862 4.021 1.00 0.00 H new ATOM 474 N ARG A 34 6.525 -4.567 -0.025 1.00 0.00 N ATOM 475 CA ARG A 34 5.267 -5.304 -0.052 1.00 0.00 C ATOM 476 C ARG A 34 4.514 -5.141 1.266 1.00 0.00 C ATOM 477 O ARG A 34 3.966 -6.104 1.803 1.00 0.00 O ATOM 478 CB ARG A 34 5.525 -6.787 -0.323 1.00 0.00 C ATOM 479 CG ARG A 34 5.553 -7.139 -1.802 1.00 0.00 C ATOM 480 CD ARG A 34 4.157 -7.121 -2.404 1.00 0.00 C ATOM 481 NE ARG A 34 3.375 -8.291 -2.010 1.00 0.00 N ATOM 482 CZ ARG A 34 2.057 -8.374 -2.149 1.00 0.00 C ATOM 483 NH1 ARG A 34 1.376 -7.363 -2.670 1.00 0.00 N ATOM 484 NH2 ARG A 34 1.417 -9.472 -1.767 1.00 0.00 N ATOM 0 H ARG A 34 6.613 -3.856 -0.751 1.00 0.00 H new ATOM 0 HA ARG A 34 4.653 -4.896 -0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.476 -7.070 0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.752 -7.378 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.189 -6.431 -2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.995 -8.127 -1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.638 -6.216 -2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.231 -7.084 -3.491 1.00 0.00 H new ATOM 0 HE ARG A 34 3.868 -9.087 -1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.864 -6.518 -2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.364 -7.430 -2.775 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.937 -10.252 -1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.405 -9.535 -1.874 1.00 0.00 H new ATOM 498 N HIS A 35 4.491 -3.915 1.781 1.00 0.00 N ATOM 499 CA HIS A 35 3.805 -3.626 3.035 1.00 0.00 C ATOM 500 C HIS A 35 2.773 -2.518 2.847 1.00 0.00 C ATOM 501 O HIS A 35 2.811 -1.782 1.861 1.00 0.00 O ATOM 502 CB HIS A 35 4.814 -3.222 4.111 1.00 0.00 C ATOM 503 CG HIS A 35 5.605 -4.373 4.652 1.00 0.00 C ATOM 504 ND1 HIS A 35 5.453 -5.708 4.486 1.00 0.00 N flip ATOM 505 CD2 HIS A 35 6.700 -4.213 5.475 1.00 0.00 C flip ATOM 506 CE1 HIS A 35 6.450 -6.323 5.203 1.00 0.00 C flip ATOM 507 NE2 HIS A 35 7.189 -5.399 5.790 1.00 0.00 N flip ATOM 0 H HIS A 35 4.939 -3.107 1.349 1.00 0.00 H new ATOM 0 HA HIS A 35 3.287 -4.530 3.354 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.500 -2.484 3.696 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.284 -2.738 4.931 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.732 -6.171 3.932 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.096 -3.266 5.810 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.605 -7.389 5.275 1.00 0.00 H new ATOM 515 N TYR A 36 1.853 -2.406 3.798 1.00 0.00 N ATOM 516 CA TYR A 36 0.809 -1.390 3.736 1.00 0.00 C ATOM 517 C TYR A 36 0.822 -0.518 4.987 1.00 0.00 C ATOM 518 O TYR A 36 1.145 -0.984 6.080 1.00 0.00 O ATOM 519 CB TYR A 36 -0.562 -2.048 3.573 1.00 0.00 C ATOM 520 CG TYR A 36 -0.558 -3.233 2.634 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.535 -3.052 1.256 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.578 -4.533 3.124 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.532 -4.132 0.395 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.574 -5.618 2.270 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.551 -5.413 0.906 1.00 0.00 C ATOM 526 OH TYR A 36 -0.547 -6.492 0.052 1.00 0.00 O ATOM 0 H TYR A 36 1.809 -3.006 4.621 1.00 0.00 H new ATOM 0 HA TYR A 36 1.005 -0.756 2.872 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.919 -2.371 4.551 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.270 -1.306 3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.519 -2.051 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.597 -4.698 4.191 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.515 -3.974 -0.673 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.589 -6.622 2.668 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.561 -7.322 0.573 1.00 0.00 H new ATOM 536 N PHE A 37 0.468 0.752 4.819 1.00 0.00 N ATOM 537 CA PHE A 37 0.438 1.691 5.934 1.00 0.00 C ATOM 538 C PHE A 37 -0.526 2.840 5.652 1.00 0.00 C ATOM 539 O PHE A 37 -0.626 3.318 4.522 1.00 0.00 O ATOM 540 CB PHE A 37 1.840 2.242 6.202 1.00 0.00 C ATOM 541 CG PHE A 37 2.934 1.244 5.948 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.207 0.808 4.662 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.690 0.743 6.996 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.213 -0.110 4.425 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.697 -0.174 6.765 1.00 0.00 C ATOM 546 CZ PHE A 37 4.959 -0.602 5.478 1.00 0.00 C ATOM 0 H PHE A 37 0.198 1.154 3.921 1.00 0.00 H new ATOM 0 HA PHE A 37 0.090 1.156 6.817 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.004 3.117 5.573 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.898 2.578 7.237 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.627 1.190 3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.490 1.073 8.005 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.415 -0.442 3.417 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.279 -0.556 7.590 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.745 -1.320 5.296 1.00 0.00 H new ATOM 556 N CYS A 38 -1.234 3.278 6.687 1.00 0.00 N ATOM 557 CA CYS A 38 -2.191 4.369 6.553 1.00 0.00 C ATOM 558 C CYS A 38 -1.547 5.578 5.881 1.00 0.00 C ATOM 559 O CYS A 38 -0.463 6.012 6.269 1.00 0.00 O ATOM 560 CB CYS A 38 -2.739 4.767 7.925 1.00 0.00 C ATOM 561 SG CYS A 38 -3.328 3.364 8.926 1.00 0.00 S ATOM 0 H CYS A 38 -1.163 2.893 7.629 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.013 4.022 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.959 5.292 8.477 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.560 5.471 7.786 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.333 2.859 9.593 1.00 0.00 H new ATOM 566 N GLU A 39 -2.223 6.116 4.870 1.00 0.00 N ATOM 567 CA GLU A 39 -1.716 7.274 4.143 1.00 0.00 C ATOM 568 C GLU A 39 -1.106 8.293 5.102 1.00 0.00 C ATOM 569 O GLU A 39 -0.151 8.990 4.758 1.00 0.00 O ATOM 570 CB GLU A 39 -2.838 7.928 3.334 1.00 0.00 C ATOM 571 CG GLU A 39 -2.375 9.103 2.490 1.00 0.00 C ATOM 572 CD GLU A 39 -3.460 10.144 2.294 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.349 9.922 1.445 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.420 11.180 2.990 1.00 0.00 O ATOM 0 H GLU A 39 -3.122 5.769 4.536 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.938 6.931 3.461 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.289 7.179 2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.617 8.267 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.511 9.569 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.046 8.739 1.517 1.00 0.00 H new ATOM 581 N SER A 40 -1.665 8.375 6.304 1.00 0.00 N ATOM 582 CA SER A 40 -1.180 9.311 7.311 1.00 0.00 C ATOM 583 C SER A 40 0.042 8.749 8.032 1.00 0.00 C ATOM 584 O SER A 40 1.039 9.446 8.223 1.00 0.00 O ATOM 585 CB SER A 40 -2.284 9.622 8.324 1.00 0.00 C ATOM 586 OG SER A 40 -1.945 10.744 9.120 1.00 0.00 O ATOM 0 H SER A 40 -2.455 7.804 6.605 1.00 0.00 H new ATOM 0 HA SER A 40 -0.891 10.232 6.805 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.220 9.814 7.799 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.450 8.755 8.964 1.00 0.00 H new ATOM 0 HG SER A 40 -1.328 10.467 9.829 1.00 0.00 H new ATOM 592 N CYS A 41 -0.043 7.484 8.428 1.00 0.00 N ATOM 593 CA CYS A 41 1.054 6.826 9.128 1.00 0.00 C ATOM 594 C CYS A 41 2.317 6.815 8.271 1.00 0.00 C ATOM 595 O CYS A 41 3.400 7.163 8.740 1.00 0.00 O ATOM 596 CB CYS A 41 0.664 5.394 9.499 1.00 0.00 C ATOM 597 SG CYS A 41 -0.455 5.276 10.932 1.00 0.00 S ATOM 0 H CYS A 41 -0.861 6.893 8.276 1.00 0.00 H new ATOM 0 HA CYS A 41 1.259 7.387 10.040 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.187 4.924 8.639 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.570 4.825 9.711 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.540 4.649 10.585 1.00 0.00 H new ATOM 602 N ALA A 42 2.168 6.414 7.013 1.00 0.00 N ATOM 603 CA ALA A 42 3.295 6.359 6.090 1.00 0.00 C ATOM 604 C ALA A 42 3.979 7.717 5.979 1.00 0.00 C ATOM 605 O ALA A 42 5.204 7.816 6.065 1.00 0.00 O ATOM 606 CB ALA A 42 2.833 5.885 4.720 1.00 0.00 C ATOM 0 H ALA A 42 1.278 6.122 6.610 1.00 0.00 H new ATOM 0 HA ALA A 42 4.020 5.646 6.483 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.685 5.849 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.396 4.890 4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.086 6.576 4.329 1.00 0.00 H new ATOM 612 N LEU A 43 3.182 8.762 5.787 1.00 0.00 N ATOM 613 CA LEU A 43 3.712 10.116 5.663 1.00 0.00 C ATOM 614 C LEU A 43 4.321 10.585 6.980 1.00 0.00 C ATOM 615 O LEU A 43 5.507 10.907 7.046 1.00 0.00 O ATOM 616 CB LEU A 43 2.606 11.080 5.229 1.00 0.00 C ATOM 617 CG LEU A 43 1.999 10.826 3.848 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.692 11.589 3.691 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.981 11.216 2.754 1.00 0.00 C ATOM 0 H LEU A 43 2.167 8.698 5.714 1.00 0.00 H new ATOM 0 HA LEU A 43 4.495 10.105 4.905 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.806 11.040 5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.007 12.093 5.247 1.00 0.00 H new ATOM 0 HG LEU A 43 1.787 9.761 3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.275 11.396 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.015 11.261 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.878 12.657 3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.532 11.028 1.779 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.224 12.275 2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.891 10.625 2.854 1.00 0.00 H new ATOM 631 N GLU A 44 3.503 10.618 8.027 1.00 0.00 N ATOM 632 CA GLU A 44 3.963 11.046 9.343 1.00 0.00 C ATOM 633 C GLU A 44 5.246 10.319 9.733 1.00 0.00 C ATOM 634 O GLU A 44 6.239 10.945 10.107 1.00 0.00 O ATOM 635 CB GLU A 44 2.880 10.793 10.394 1.00 0.00 C ATOM 636 CG GLU A 44 1.780 11.841 10.400 1.00 0.00 C ATOM 637 CD GLU A 44 0.901 11.757 11.632 1.00 0.00 C ATOM 638 OE1 GLU A 44 1.439 11.869 12.753 1.00 0.00 O ATOM 639 OE2 GLU A 44 -0.325 11.579 11.476 1.00 0.00 O ATOM 0 H GLU A 44 2.519 10.354 7.990 1.00 0.00 H new ATOM 0 HA GLU A 44 4.171 12.115 9.297 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.436 9.813 10.217 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.343 10.759 11.380 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.228 12.833 10.345 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.163 11.720 9.509 1.00 0.00 H new ATOM 646 N HIS A 45 5.219 8.993 9.645 1.00 0.00 N ATOM 647 CA HIS A 45 6.379 8.179 9.988 1.00 0.00 C ATOM 648 C HIS A 45 7.565 8.517 9.090 1.00 0.00 C ATOM 649 O HIS A 45 8.702 8.612 9.554 1.00 0.00 O ATOM 650 CB HIS A 45 6.040 6.693 9.868 1.00 0.00 C ATOM 651 CG HIS A 45 6.914 5.810 10.704 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.102 6.001 12.057 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.652 4.724 10.373 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.918 5.072 12.521 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.266 4.284 11.519 1.00 0.00 N ATOM 0 H HIS A 45 4.406 8.459 9.339 1.00 0.00 H new ATOM 0 HA HIS A 45 6.653 8.399 11.020 1.00 0.00 H new ATOM 0 HB2 HIS A 45 5.000 6.541 10.159 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.126 6.392 8.824 1.00 0.00 H new ATOM 0 HD1 HIS A 45 6.677 6.744 12.612 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.741 4.286 9.390 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.245 4.973 13.545 1.00 0.00 H new ATOM 663 N PHE A 46 7.293 8.698 7.802 1.00 0.00 N ATOM 664 CA PHE A 46 8.337 9.024 6.838 1.00 0.00 C ATOM 665 C PHE A 46 9.120 10.257 7.280 1.00 0.00 C ATOM 666 O PHE A 46 10.345 10.302 7.165 1.00 0.00 O ATOM 667 CB PHE A 46 7.729 9.261 5.454 1.00 0.00 C ATOM 668 CG PHE A 46 8.696 9.847 4.466 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.921 9.242 4.234 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.381 11.003 3.770 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.813 9.779 3.324 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.269 11.543 2.859 1.00 0.00 C ATOM 673 CZ PHE A 46 10.487 10.931 2.637 1.00 0.00 C ATOM 0 H PHE A 46 6.358 8.624 7.402 1.00 0.00 H new ATOM 0 HA PHE A 46 9.023 8.179 6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.353 8.315 5.065 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.873 9.928 5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.182 8.341 4.770 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.431 11.487 3.941 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.764 9.297 3.151 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.011 12.443 2.321 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.183 11.353 1.927 1.00 0.00 H new ATOM 683 N ARG A 47 8.403 11.255 7.785 1.00 0.00 N ATOM 684 CA ARG A 47 9.029 12.490 8.243 1.00 0.00 C ATOM 685 C ARG A 47 10.120 12.198 9.269 1.00 0.00 C ATOM 686 O ARG A 47 11.279 12.566 9.079 1.00 0.00 O ATOM 687 CB ARG A 47 7.980 13.424 8.849 1.00 0.00 C ATOM 688 CG ARG A 47 6.934 13.894 7.851 1.00 0.00 C ATOM 689 CD ARG A 47 5.857 14.729 8.526 1.00 0.00 C ATOM 690 NE ARG A 47 4.981 15.380 7.555 1.00 0.00 N ATOM 691 CZ ARG A 47 4.117 16.338 7.871 1.00 0.00 C ATOM 692 NH1 ARG A 47 4.013 16.755 9.125 1.00 0.00 N ATOM 693 NH2 ARG A 47 3.353 16.881 6.931 1.00 0.00 N ATOM 0 H ARG A 47 7.388 11.233 7.888 1.00 0.00 H new ATOM 0 HA ARG A 47 9.485 12.978 7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.481 12.911 9.671 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.482 14.294 9.273 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.414 14.481 7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.477 13.031 7.367 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.262 14.093 9.181 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.326 15.485 9.156 1.00 0.00 H new ATOM 0 HE ARG A 47 5.036 15.083 6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.598 16.340 9.851 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.348 17.491 9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.429 16.563 5.965 1.00 0.00 H new ATOM 0 HH22 ARG A 47 2.690 17.617 7.175 1.00 0.00 H new ATOM 707 N ALA A 48 9.740 11.536 10.357 1.00 0.00 N ATOM 708 CA ALA A 48 10.685 11.195 11.412 1.00 0.00 C ATOM 709 C ALA A 48 11.709 10.176 10.923 1.00 0.00 C ATOM 710 O ALA A 48 12.915 10.424 10.961 1.00 0.00 O ATOM 711 CB ALA A 48 9.946 10.660 12.630 1.00 0.00 C ATOM 0 H ALA A 48 8.784 11.225 10.530 1.00 0.00 H new ATOM 0 HA ALA A 48 11.219 12.102 11.694 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.664 10.409 13.410 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.258 11.420 13.001 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.386 9.767 12.352 1.00 0.00 H new ATOM 717 N THR A 49 11.222 9.027 10.464 1.00 0.00 N ATOM 718 CA THR A 49 12.094 7.970 9.970 1.00 0.00 C ATOM 719 C THR A 49 11.866 7.719 8.483 1.00 0.00 C ATOM 720 O THR A 49 10.782 7.323 8.055 1.00 0.00 O ATOM 721 CB THR A 49 11.876 6.654 10.740 1.00 0.00 C ATOM 722 OG1 THR A 49 12.551 5.580 10.077 1.00 0.00 O ATOM 723 CG2 THR A 49 10.393 6.334 10.854 1.00 0.00 C ATOM 0 H THR A 49 10.227 8.805 10.424 1.00 0.00 H new ATOM 0 HA THR A 49 13.118 8.308 10.126 1.00 0.00 H new ATOM 0 HB THR A 49 12.285 6.774 11.743 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.408 4.748 10.574 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.263 5.400 11.401 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.887 7.140 11.386 1.00 0.00 H new ATOM 0 HG23 THR A 49 9.965 6.232 9.857 1.00 0.00 H new ATOM 731 N PRO A 50 12.911 7.954 7.676 1.00 0.00 N ATOM 732 CA PRO A 50 12.849 7.759 6.224 1.00 0.00 C ATOM 733 C PRO A 50 12.758 6.286 5.841 1.00 0.00 C ATOM 734 O PRO A 50 12.756 5.941 4.659 1.00 0.00 O ATOM 735 CB PRO A 50 14.167 8.360 5.729 1.00 0.00 C ATOM 736 CG PRO A 50 15.091 8.259 6.893 1.00 0.00 C ATOM 737 CD PRO A 50 14.234 8.427 8.117 1.00 0.00 C ATOM 0 HA PRO A 50 11.964 8.221 5.788 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.553 7.813 4.869 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.037 9.396 5.416 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.602 7.296 6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.862 9.028 6.847 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.611 7.841 8.955 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.200 9.466 8.444 1.00 0.00 H new ATOM 745 N ARG A 51 12.683 5.421 6.847 1.00 0.00 N ATOM 746 CA ARG A 51 12.592 3.984 6.614 1.00 0.00 C ATOM 747 C ARG A 51 11.228 3.450 7.039 1.00 0.00 C ATOM 748 O ARG A 51 10.411 4.179 7.602 1.00 0.00 O ATOM 749 CB ARG A 51 13.698 3.252 7.377 1.00 0.00 C ATOM 750 CG ARG A 51 15.091 3.797 7.102 1.00 0.00 C ATOM 751 CD ARG A 51 16.166 2.787 7.471 1.00 0.00 C ATOM 752 NE ARG A 51 17.433 3.433 7.804 1.00 0.00 N ATOM 753 CZ ARG A 51 18.501 2.776 8.242 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.455 1.460 8.398 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.617 3.434 8.524 1.00 0.00 N ATOM 0 H ARG A 51 12.683 5.690 7.831 1.00 0.00 H new ATOM 0 HA ARG A 51 12.716 3.805 5.546 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.496 3.318 8.446 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.672 2.195 7.113 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.180 4.056 6.047 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.242 4.715 7.669 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.828 2.192 8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.318 2.099 6.639 1.00 0.00 H new ATOM 0 HE ARG A 51 17.501 4.445 7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.598 0.950 8.181 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.276 0.957 8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.656 4.446 8.405 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.436 2.928 8.860 1.00 0.00 H new ATOM 769 N CYS A 52 10.987 2.172 6.764 1.00 0.00 N ATOM 770 CA CYS A 52 9.722 1.539 7.116 1.00 0.00 C ATOM 771 C CYS A 52 9.577 1.416 8.630 1.00 0.00 C ATOM 772 O CYS A 52 10.527 1.656 9.376 1.00 0.00 O ATOM 773 CB CYS A 52 9.622 0.156 6.469 1.00 0.00 C ATOM 774 SG CYS A 52 7.937 -0.535 6.448 1.00 0.00 S ATOM 0 H CYS A 52 11.652 1.555 6.298 1.00 0.00 H new ATOM 0 HA CYS A 52 8.914 2.167 6.741 1.00 0.00 H new ATOM 0 HB2 CYS A 52 9.990 0.218 5.445 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.278 -0.531 7.003 1.00 0.00 H new ATOM 0 HG CYS A 52 7.200 0.144 5.620 1.00 0.00 H new ATOM 779 N TYR A 53 8.384 1.041 9.076 1.00 0.00 N ATOM 780 CA TYR A 53 8.114 0.888 10.501 1.00 0.00 C ATOM 781 C TYR A 53 8.142 -0.583 10.906 1.00 0.00 C ATOM 782 O TYR A 53 8.330 -0.912 12.077 1.00 0.00 O ATOM 783 CB TYR A 53 6.756 1.500 10.852 1.00 0.00 C ATOM 784 CG TYR A 53 6.244 1.092 12.215 1.00 0.00 C ATOM 785 CD1 TYR A 53 5.499 -0.069 12.381 1.00 0.00 C ATOM 786 CD2 TYR A 53 6.505 1.869 13.338 1.00 0.00 C ATOM 787 CE1 TYR A 53 5.028 -0.444 13.624 1.00 0.00 C ATOM 788 CE2 TYR A 53 6.040 1.500 14.585 1.00 0.00 C ATOM 789 CZ TYR A 53 5.301 0.343 14.723 1.00 0.00 C ATOM 790 OH TYR A 53 4.835 -0.028 15.963 1.00 0.00 O ATOM 0 H TYR A 53 7.588 0.837 8.472 1.00 0.00 H new ATOM 0 HA TYR A 53 8.895 1.412 11.052 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.835 2.586 10.813 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.028 1.206 10.096 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.284 -0.689 11.523 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.081 2.776 13.233 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.449 -1.349 13.735 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.254 2.114 15.448 1.00 0.00 H new ATOM 0 HH TYR A 53 5.115 0.634 16.629 1.00 0.00 H new ATOM 800 N ILE A 54 7.954 -1.462 9.928 1.00 0.00 N ATOM 801 CA ILE A 54 7.960 -2.898 10.181 1.00 0.00 C ATOM 802 C ILE A 54 9.294 -3.521 9.785 1.00 0.00 C ATOM 803 O ILE A 54 9.961 -4.157 10.602 1.00 0.00 O ATOM 804 CB ILE A 54 6.828 -3.609 9.416 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.478 -3.324 10.078 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.088 -5.106 9.355 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.301 -3.901 9.323 1.00 0.00 C ATOM 0 H ILE A 54 7.796 -1.206 8.954 1.00 0.00 H new ATOM 0 HA ILE A 54 7.804 -3.030 11.252 1.00 0.00 H new ATOM 0 HB ILE A 54 6.801 -3.223 8.397 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.485 -3.731 11.089 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.348 -2.246 10.169 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.279 -5.594 8.811 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.032 -5.291 8.843 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.139 -5.508 10.367 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.378 -3.660 9.850 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.268 -3.476 8.320 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.408 -4.984 9.255 1.00 0.00 H new ATOM 819 N CYS A 55 9.680 -3.332 8.528 1.00 0.00 N ATOM 820 CA CYS A 55 10.935 -3.874 8.023 1.00 0.00 C ATOM 821 C CYS A 55 12.065 -2.858 8.172 1.00 0.00 C ATOM 822 O CYS A 55 13.238 -3.190 8.003 1.00 0.00 O ATOM 823 CB CYS A 55 10.787 -4.276 6.554 1.00 0.00 C ATOM 824 SG CYS A 55 10.434 -2.884 5.434 1.00 0.00 S ATOM 0 H CYS A 55 9.141 -2.807 7.840 1.00 0.00 H new ATOM 0 HA CYS A 55 11.183 -4.757 8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.704 -4.767 6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.985 -5.010 6.468 1.00 0.00 H new ATOM 0 HG CYS A 55 9.409 -2.219 5.878 1.00 0.00 H new ATOM 829 N ASP A 56 11.701 -1.620 8.489 1.00 0.00 N ATOM 830 CA ASP A 56 12.683 -0.556 8.663 1.00 0.00 C ATOM 831 C ASP A 56 13.634 -0.495 7.472 1.00 0.00 C ATOM 832 O ASP A 56 14.853 -0.454 7.640 1.00 0.00 O ATOM 833 CB ASP A 56 13.476 -0.770 9.953 1.00 0.00 C ATOM 834 CG ASP A 56 14.072 0.518 10.486 1.00 0.00 C ATOM 835 OD1 ASP A 56 13.369 1.550 10.467 1.00 0.00 O ATOM 836 OD2 ASP A 56 15.243 0.495 10.922 1.00 0.00 O ATOM 0 H ASP A 56 10.734 -1.329 8.631 1.00 0.00 H new ATOM 0 HA ASP A 56 12.148 0.391 8.728 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.823 -1.205 10.710 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.275 -1.488 9.770 1.00 0.00 H new ATOM 841 N GLN A 57 13.069 -0.489 6.269 1.00 0.00 N ATOM 842 CA GLN A 57 13.867 -0.435 5.050 1.00 0.00 C ATOM 843 C GLN A 57 13.843 0.966 4.446 1.00 0.00 C ATOM 844 O GLN A 57 12.927 1.754 4.681 1.00 0.00 O ATOM 845 CB GLN A 57 13.350 -1.452 4.031 1.00 0.00 C ATOM 846 CG GLN A 57 13.838 -2.869 4.284 1.00 0.00 C ATOM 847 CD GLN A 57 13.988 -3.672 3.007 1.00 0.00 C ATOM 848 OE1 GLN A 57 14.855 -4.540 2.904 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.142 -3.385 2.025 1.00 0.00 N ATOM 0 H GLN A 57 12.062 -0.521 6.112 1.00 0.00 H new ATOM 0 HA GLN A 57 14.897 -0.682 5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.260 -1.444 4.044 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.659 -1.143 3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.797 -2.832 4.800 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.138 -3.377 4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.439 -2.658 2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.195 -3.892 1.142 1.00 0.00 H new ATOM 858 N PRO A 58 14.874 1.284 3.649 1.00 0.00 N ATOM 859 CA PRO A 58 14.994 2.591 2.995 1.00 0.00 C ATOM 860 C PRO A 58 13.956 2.786 1.895 1.00 0.00 C ATOM 861 O PRO A 58 14.203 2.471 0.730 1.00 0.00 O ATOM 862 CB PRO A 58 16.404 2.561 2.400 1.00 0.00 C ATOM 863 CG PRO A 58 16.704 1.115 2.208 1.00 0.00 C ATOM 864 CD PRO A 58 16.001 0.394 3.325 1.00 0.00 C ATOM 0 HA PRO A 58 14.828 3.413 3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.446 3.103 1.455 1.00 0.00 H new ATOM 0 HB3 PRO A 58 17.126 3.030 3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.351 0.769 1.237 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.778 0.932 2.240 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.657 -0.592 3.013 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.656 0.247 4.183 1.00 0.00 H new ATOM 872 N THR A 59 12.792 3.307 2.271 1.00 0.00 N ATOM 873 CA THR A 59 11.716 3.543 1.316 1.00 0.00 C ATOM 874 C THR A 59 12.083 4.654 0.339 1.00 0.00 C ATOM 875 O THR A 59 11.794 4.566 -0.853 1.00 0.00 O ATOM 876 CB THR A 59 10.403 3.915 2.031 1.00 0.00 C ATOM 877 OG1 THR A 59 10.578 5.123 2.779 1.00 0.00 O ATOM 878 CG2 THR A 59 9.957 2.796 2.960 1.00 0.00 C ATOM 0 H THR A 59 12.570 3.574 3.230 1.00 0.00 H new ATOM 0 HA THR A 59 11.570 2.613 0.766 1.00 0.00 H new ATOM 0 HB THR A 59 9.633 4.066 1.275 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.351 5.030 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.028 3.081 3.454 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.796 1.886 2.382 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.727 2.618 3.711 1.00 0.00 H new ATOM 886 N GLY A 60 12.721 5.701 0.853 1.00 0.00 N ATOM 887 CA GLY A 60 13.117 6.815 0.011 1.00 0.00 C ATOM 888 C GLY A 60 11.937 7.665 -0.418 1.00 0.00 C ATOM 889 O GLY A 60 11.913 8.189 -1.531 1.00 0.00 O ATOM 0 H GLY A 60 12.971 5.798 1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.832 7.437 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.628 6.434 -0.874 1.00 0.00 H new ATOM 893 N GLY A 61 10.955 7.802 0.468 1.00 0.00 N ATOM 894 CA GLY A 61 9.780 8.594 0.155 1.00 0.00 C ATOM 895 C GLY A 61 8.964 8.000 -0.975 1.00 0.00 C ATOM 896 O GLY A 61 8.452 8.725 -1.828 1.00 0.00 O ATOM 0 H GLY A 61 10.952 7.379 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.155 8.679 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.088 9.604 -0.116 1.00 0.00 H new ATOM 900 N ILE A 62 8.844 6.677 -0.984 1.00 0.00 N ATOM 901 CA ILE A 62 8.085 5.985 -2.019 1.00 0.00 C ATOM 902 C ILE A 62 6.823 5.351 -1.444 1.00 0.00 C ATOM 903 O ILE A 62 6.857 4.722 -0.386 1.00 0.00 O ATOM 904 CB ILE A 62 8.929 4.893 -2.702 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.158 5.512 -3.371 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.090 4.134 -3.719 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.186 4.493 -3.808 1.00 0.00 C ATOM 0 H ILE A 62 9.263 6.062 -0.286 1.00 0.00 H new ATOM 0 HA ILE A 62 7.807 6.734 -2.760 1.00 0.00 H new ATOM 0 HB ILE A 62 9.269 4.188 -1.943 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.837 6.088 -4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.624 6.212 -2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.700 3.366 -4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.244 3.666 -3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.724 4.826 -4.477 1.00 0.00 H new ATOM 0 HD11 ILE A 62 12.029 5.003 -4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.535 3.933 -2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.736 3.807 -4.525 1.00 0.00 H new ATOM 919 N PHE A 63 5.709 5.520 -2.149 1.00 0.00 N ATOM 920 CA PHE A 63 4.434 4.963 -1.710 1.00 0.00 C ATOM 921 C PHE A 63 3.479 4.796 -2.888 1.00 0.00 C ATOM 922 O PHE A 63 3.218 5.743 -3.627 1.00 0.00 O ATOM 923 CB PHE A 63 3.800 5.863 -0.647 1.00 0.00 C ATOM 924 CG PHE A 63 4.670 6.071 0.559 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.809 5.073 1.510 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.349 7.265 0.742 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.609 5.263 2.621 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.150 7.461 1.851 1.00 0.00 C ATOM 929 CZ PHE A 63 6.281 6.458 2.792 1.00 0.00 C ATOM 0 H PHE A 63 5.663 6.038 -3.026 1.00 0.00 H new ATOM 0 HA PHE A 63 4.624 3.980 -1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.572 6.832 -1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.853 5.426 -0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.287 4.136 1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.251 8.052 0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.709 4.477 3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.673 8.397 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.907 6.608 3.659 1.00 0.00 H new ATOM 939 N ASN A 64 2.961 3.583 -3.055 1.00 0.00 N ATOM 940 CA ASN A 64 2.036 3.291 -4.143 1.00 0.00 C ATOM 941 C ASN A 64 0.634 3.019 -3.606 1.00 0.00 C ATOM 942 O ASN A 64 0.454 2.457 -2.526 1.00 0.00 O ATOM 943 CB ASN A 64 2.528 2.086 -4.949 1.00 0.00 C ATOM 944 CG ASN A 64 4.012 2.158 -5.248 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.435 2.827 -6.191 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.812 1.467 -4.444 1.00 0.00 N ATOM 0 H ASN A 64 3.166 2.787 -2.451 1.00 0.00 H new ATOM 0 HA ASN A 64 1.994 4.163 -4.795 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.316 1.171 -4.396 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.974 2.028 -5.886 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.821 1.477 -4.596 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.418 0.926 -3.674 1.00 0.00 H new ATOM 953 N PRO A 65 -0.385 3.427 -4.378 1.00 0.00 N ATOM 954 CA PRO A 65 -1.789 3.238 -4.002 1.00 0.00 C ATOM 955 C PRO A 65 -2.210 1.774 -4.051 1.00 0.00 C ATOM 956 O PRO A 65 -2.250 1.165 -5.120 1.00 0.00 O ATOM 957 CB PRO A 65 -2.550 4.050 -5.053 1.00 0.00 C ATOM 958 CG PRO A 65 -1.641 4.089 -6.232 1.00 0.00 C ATOM 959 CD PRO A 65 -0.243 4.105 -5.678 1.00 0.00 C ATOM 0 HA PRO A 65 -1.983 3.554 -2.977 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.502 3.581 -5.302 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.774 5.054 -4.692 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.797 3.221 -6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.829 4.973 -6.841 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.454 3.580 -6.331 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.132 5.122 -5.562 1.00 0.00 H new ATOM 967 N ALA A 66 -2.524 1.213 -2.888 1.00 0.00 N ATOM 968 CA ALA A 66 -2.944 -0.180 -2.800 1.00 0.00 C ATOM 969 C ALA A 66 -4.465 -0.295 -2.807 1.00 0.00 C ATOM 970 O ALA A 66 -5.040 -1.103 -2.077 1.00 0.00 O ATOM 971 CB ALA A 66 -2.370 -0.826 -1.548 1.00 0.00 C ATOM 0 H ALA A 66 -2.495 1.702 -1.993 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.561 -0.706 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.692 -1.866 -1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.281 -0.784 -1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.725 -0.291 -0.667 1.00 0.00 H new ATOM 977 N LYS A 67 -5.111 0.518 -3.635 1.00 0.00 N ATOM 978 CA LYS A 67 -6.566 0.507 -3.739 1.00 0.00 C ATOM 979 C LYS A 67 -7.086 -0.912 -3.947 1.00 0.00 C ATOM 980 O LYS A 67 -8.109 -1.296 -3.382 1.00 0.00 O ATOM 981 CB LYS A 67 -7.022 1.403 -4.892 1.00 0.00 C ATOM 982 CG LYS A 67 -7.061 2.879 -4.537 1.00 0.00 C ATOM 983 CD LYS A 67 -7.345 3.739 -5.758 1.00 0.00 C ATOM 984 CE LYS A 67 -6.839 5.161 -5.567 1.00 0.00 C ATOM 985 NZ LYS A 67 -5.410 5.299 -5.961 1.00 0.00 N ATOM 0 H LYS A 67 -4.650 1.194 -4.245 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.975 0.891 -2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.352 1.259 -5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -8.015 1.089 -5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -7.828 3.052 -3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.108 3.174 -4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -6.870 3.297 -6.634 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.418 3.756 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -7.447 5.845 -6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -6.958 5.451 -4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -4.829 5.449 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -5.098 4.433 -6.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -5.303 6.111 -6.602 1.00 0.00 H new ATOM 999 N GLU A 68 -6.373 -1.686 -4.759 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.764 -3.062 -5.040 1.00 0.00 C ATOM 1001 C GLU A 68 -6.848 -3.877 -3.752 1.00 0.00 C ATOM 1002 O GLU A 68 -7.892 -4.448 -3.433 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.769 -3.712 -6.003 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.794 -3.114 -7.400 1.00 0.00 C ATOM 1005 CD GLU A 68 -4.481 -3.294 -8.136 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -3.436 -2.874 -7.596 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -4.498 -3.854 -9.251 1.00 0.00 O ATOM 0 H GLU A 68 -5.522 -1.384 -5.233 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.750 -3.045 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.764 -3.615 -5.593 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.984 -4.778 -6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -6.595 -3.578 -7.975 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -6.025 -2.051 -7.332 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.743 -3.927 -3.017 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.690 -4.672 -1.764 1.00 0.00 C ATOM 1016 C LEU A 69 -6.964 -4.462 -0.952 1.00 0.00 C ATOM 1017 O LEU A 69 -7.545 -5.415 -0.434 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.472 -4.244 -0.944 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.445 -4.711 0.512 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -4.033 -6.173 0.595 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.504 -3.842 1.333 1.00 0.00 C ATOM 0 H LEU A 69 -4.871 -3.460 -3.267 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.604 -5.732 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.576 -4.616 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.415 -3.156 -0.957 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.449 -4.614 0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.019 -6.488 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.746 -6.784 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -3.039 -6.296 0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.497 -4.189 2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.497 -3.907 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.843 -2.807 1.300 1.00 0.00 H new ATOM 1033 N MET A 70 -7.393 -3.209 -0.847 1.00 0.00 N ATOM 1034 CA MET A 70 -8.600 -2.874 -0.100 1.00 0.00 C ATOM 1035 C MET A 70 -9.821 -3.561 -0.704 1.00 0.00 C ATOM 1036 O MET A 70 -10.676 -4.074 0.017 1.00 0.00 O ATOM 1037 CB MET A 70 -8.811 -1.359 -0.082 1.00 0.00 C ATOM 1038 CG MET A 70 -7.787 -0.613 0.759 1.00 0.00 C ATOM 1039 SD MET A 70 -7.746 -1.182 2.469 1.00 0.00 S ATOM 1040 CE MET A 70 -6.256 -2.177 2.459 1.00 0.00 C ATOM 0 H MET A 70 -6.923 -2.409 -1.270 1.00 0.00 H new ATOM 0 HA MET A 70 -8.474 -3.228 0.923 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.773 -0.983 -1.104 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.809 -1.144 0.300 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.799 -0.736 0.315 1.00 0.00 H new ATOM 0 HG3 MET A 70 -8.014 0.453 0.740 1.00 0.00 H new ATOM 0 HE1 MET A 70 -5.688 -1.991 3.370 1.00 0.00 H new ATOM 0 HE2 MET A 70 -6.524 -3.232 2.408 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.649 -1.914 1.593 1.00 0.00 H new