USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 307 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 -60:sc= 0.993 USER MOD Set 1.2: A 33 CYS SG : rot -74:sc= 2.21 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -5.01 K(o=-6.5,f=-13!) USER MOD Set 1.4: A 53 CYS SG : rot 170:sc= -4.76! USER MOD Set 1.5: A 56 CYS SG : rot -25:sc= 0.0271 USER MOD Set 2.1: A 20 LYS NZ :NH3+ -137:sc= -0.968! (180deg=-0.409) USER MOD Set 2.2: A 54 THR OG1 : rot -100:sc= 0.512 USER MOD Set 3.1: A 18 CYS SG : rot 21:sc= -0.326 USER MOD Set 3.2: A 21 CYS SG : rot -41:sc= -1.77 USER MOD Set 3.3: A 38 CYS SG : rot -139:sc= 0.68 USER MOD Set 3.4: A 41 CYS SG : rot 83:sc= -1.68 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -2.39! C(o=-3.5!,f=-2.4!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.625 X(o=-0.63,f=-0.25) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 155:sc= -3.16 (180deg=-6!) USER MOD Single : A 47 SER OG : rot -45:sc= 0.441 USER MOD Single : A 48 SER OG : rot -44:sc= 0.484 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.154 F(o=-1.7,f=-0.15) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.187) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 16 -14.039 7.944 1.933 1.00 0.00 N ATOM 188 CA TYR A 16 -13.418 7.141 2.979 1.00 0.00 C ATOM 189 C TYR A 16 -12.399 7.963 3.765 1.00 0.00 C ATOM 190 O TYR A 16 -12.092 9.099 3.406 1.00 0.00 O ATOM 191 CB TYR A 16 -12.738 5.912 2.373 1.00 0.00 C ATOM 192 CG TYR A 16 -13.620 5.144 1.414 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.744 5.536 0.087 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.331 4.027 1.836 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.549 4.838 -0.792 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.137 3.321 0.964 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.243 3.730 -0.349 1.00 0.00 C ATOM 198 OH TYR A 16 -16.047 3.032 -1.221 1.00 0.00 O ATOM 0 HA TYR A 16 -14.201 6.815 3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.835 6.227 1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.424 5.247 3.178 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.202 6.402 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.252 3.705 2.864 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.635 5.157 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.681 2.454 1.308 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.463 2.279 -0.751 1.00 0.00 H new ATOM 207 N LYS A 17 -11.879 7.378 4.837 1.00 0.00 N ATOM 208 CA LYS A 17 -10.893 8.053 5.675 1.00 0.00 C ATOM 209 C LYS A 17 -9.983 7.043 6.366 1.00 0.00 C ATOM 210 O LYS A 17 -10.434 5.985 6.807 1.00 0.00 O ATOM 211 CB LYS A 17 -11.593 8.924 6.720 1.00 0.00 C ATOM 212 CG LYS A 17 -10.741 9.205 7.946 1.00 0.00 C ATOM 213 CD LYS A 17 -11.235 8.433 9.157 1.00 0.00 C ATOM 214 CE LYS A 17 -12.171 9.275 10.012 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.471 8.590 10.251 1.00 0.00 N ATOM 0 H LYS A 17 -12.123 6.438 5.147 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.281 8.687 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.877 9.871 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.514 8.432 7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.705 8.936 7.740 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.756 10.273 8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.753 7.532 8.829 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.384 8.111 9.757 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.694 9.492 10.968 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.350 10.232 9.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.080 9.196 10.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.939 8.406 9.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.303 7.689 10.743 1.00 0.00 H new ATOM 225 N CYS A 18 -8.699 7.375 6.457 1.00 0.00 N ATOM 226 CA CYS A 18 -7.726 6.497 7.095 1.00 0.00 C ATOM 227 C CYS A 18 -8.050 6.310 8.574 1.00 0.00 C ATOM 228 O CYS A 18 -8.434 7.258 9.260 1.00 0.00 O ATOM 229 CB CYS A 18 -6.315 7.068 6.939 1.00 0.00 C ATOM 230 SG CYS A 18 -5.042 6.172 7.884 1.00 0.00 S ATOM 0 H CYS A 18 -8.309 8.246 6.097 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.774 5.525 6.605 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.044 7.056 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.320 8.111 7.255 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.466 4.973 8.154 1.00 0.00 H new ATOM 234 N GLU A 19 -7.891 5.083 9.059 1.00 0.00 N ATOM 235 CA GLU A 19 -8.167 4.771 10.457 1.00 0.00 C ATOM 236 C GLU A 19 -6.960 5.093 11.334 1.00 0.00 C ATOM 237 O GLU A 19 -6.784 4.511 12.404 1.00 0.00 O ATOM 238 CB GLU A 19 -8.544 3.297 10.609 1.00 0.00 C ATOM 239 CG GLU A 19 -10.043 3.055 10.667 1.00 0.00 C ATOM 240 CD GLU A 19 -10.759 4.040 11.570 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.852 3.771 12.786 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.224 5.081 11.062 1.00 0.00 O ATOM 0 H GLU A 19 -7.572 4.288 8.505 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.005 5.387 10.782 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.126 2.736 9.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.086 2.905 11.517 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.457 3.123 9.661 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.230 2.041 11.021 1.00 0.00 H new ATOM 247 N LYS A 20 -6.131 6.022 10.872 1.00 0.00 N ATOM 248 CA LYS A 20 -4.940 6.423 11.612 1.00 0.00 C ATOM 249 C LYS A 20 -4.830 7.942 11.683 1.00 0.00 C ATOM 250 O LYS A 20 -4.875 8.529 12.765 1.00 0.00 O ATOM 251 CB LYS A 20 -3.687 5.840 10.958 1.00 0.00 C ATOM 252 CG LYS A 20 -2.850 4.988 11.896 1.00 0.00 C ATOM 253 CD LYS A 20 -1.943 4.038 11.130 1.00 0.00 C ATOM 254 CE LYS A 20 -1.280 3.033 12.058 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.175 3.546 13.452 1.00 0.00 N ATOM 0 H LYS A 20 -6.262 6.512 9.987 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.026 6.035 12.627 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.983 5.237 10.100 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.073 6.656 10.577 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.246 5.634 12.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.506 4.416 12.552 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.523 3.509 10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.178 4.609 10.603 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.852 2.105 12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.284 2.795 11.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.236 3.318 13.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.309 4.577 13.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.907 3.101 14.042 1.00 0.00 H new ATOM 265 N CYS A 21 -4.686 8.576 10.524 1.00 0.00 N ATOM 266 CA CYS A 21 -4.569 10.027 10.453 1.00 0.00 C ATOM 267 C CYS A 21 -5.898 10.661 10.056 1.00 0.00 C ATOM 268 O CYS A 21 -5.991 11.875 9.876 1.00 0.00 O ATOM 269 CB CYS A 21 -3.482 10.424 9.452 1.00 0.00 C ATOM 270 SG CYS A 21 -3.645 9.626 7.823 1.00 0.00 S ATOM 0 H CYS A 21 -4.648 8.106 9.620 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.293 10.393 11.442 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.503 11.506 9.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.508 10.174 9.872 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.976 8.379 7.982 1.00 0.00 H new ATOM 274 N HIS A 22 -6.928 9.829 9.923 1.00 0.00 N ATOM 275 CA HIS A 22 -8.254 10.308 9.547 1.00 0.00 C ATOM 276 C HIS A 22 -8.215 11.008 8.193 1.00 0.00 C ATOM 277 O HIS A 22 -9.055 11.860 7.899 1.00 0.00 O ATOM 278 CB HIS A 22 -8.795 11.262 10.613 1.00 0.00 C ATOM 279 CG HIS A 22 -7.959 11.310 11.854 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.484 10.316 12.641 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.517 12.487 12.419 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.771 10.904 13.656 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.806 12.215 13.499 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.869 8.821 10.070 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.917 9.446 9.471 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.862 12.265 10.191 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.808 10.960 10.879 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.720 13.477 12.038 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.264 10.380 14.453 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.360 12.901 14.108 1.00 0.00 H new ATOM 290 N LEU A 23 -7.236 10.645 7.372 1.00 0.00 N ATOM 291 CA LEU A 23 -7.087 11.240 6.048 1.00 0.00 C ATOM 292 C LEU A 23 -8.209 10.787 5.119 1.00 0.00 C ATOM 293 O LEU A 23 -8.314 9.608 4.782 1.00 0.00 O ATOM 294 CB LEU A 23 -5.731 10.865 5.449 1.00 0.00 C ATOM 295 CG LEU A 23 -4.615 11.897 5.616 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.524 12.789 4.388 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.843 12.731 6.868 1.00 0.00 C ATOM 0 H LEU A 23 -6.533 9.942 7.599 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.143 12.323 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.403 9.929 5.901 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.867 10.675 4.384 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.669 11.366 5.724 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.724 13.517 4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.312 12.179 3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.470 13.312 4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.039 13.460 6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.797 13.252 6.790 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.856 12.080 7.742 1.00 0.00 H new ATOM 308 N VAL A 24 -9.047 11.734 4.705 1.00 0.00 N ATOM 309 CA VAL A 24 -10.160 11.433 3.812 1.00 0.00 C ATOM 310 C VAL A 24 -9.662 11.065 2.419 1.00 0.00 C ATOM 311 O VAL A 24 -9.032 11.876 1.738 1.00 0.00 O ATOM 312 CB VAL A 24 -11.127 12.626 3.700 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.243 12.318 2.714 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.695 12.980 5.067 1.00 0.00 C ATOM 0 H VAL A 24 -8.976 12.715 4.974 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.690 10.583 4.242 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.573 13.487 3.327 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.916 13.173 2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.815 12.116 1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.798 11.444 3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.376 13.825 4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.235 12.123 5.470 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.881 13.246 5.741 1.00 0.00 H new ATOM 324 N LEU A 25 -9.947 9.836 2.001 1.00 0.00 N ATOM 325 CA LEU A 25 -9.529 9.360 0.687 1.00 0.00 C ATOM 326 C LEU A 25 -10.725 8.856 -0.115 1.00 0.00 C ATOM 327 O LEU A 25 -11.803 8.629 0.434 1.00 0.00 O ATOM 328 CB LEU A 25 -8.493 8.244 0.835 1.00 0.00 C ATOM 329 CG LEU A 25 -8.092 7.883 2.265 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.710 6.415 2.359 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.947 8.767 2.737 1.00 0.00 C ATOM 0 H LEU A 25 -10.465 9.152 2.552 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.081 10.196 0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.883 7.348 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.595 8.535 0.290 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.949 8.055 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.428 6.177 3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.559 5.798 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.869 6.215 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.675 8.496 3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.086 8.628 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.259 9.811 2.710 1.00 0.00 H new ATOM 342 N CYS A 26 -10.525 8.681 -1.417 1.00 0.00 N ATOM 343 CA CYS A 26 -11.586 8.202 -2.296 1.00 0.00 C ATOM 344 C CYS A 26 -11.479 6.695 -2.506 1.00 0.00 C ATOM 345 O CYS A 26 -12.488 5.991 -2.550 1.00 0.00 O ATOM 346 CB CYS A 26 -11.522 8.922 -3.644 1.00 0.00 C ATOM 347 SG CYS A 26 -12.839 10.158 -3.890 1.00 0.00 S ATOM 0 H CYS A 26 -9.638 8.864 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.543 8.417 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.554 9.415 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.579 8.182 -4.442 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.699 10.714 -5.057 1.00 0.00 H new ATOM 351 N SER A 27 -10.250 6.207 -2.634 1.00 0.00 N ATOM 352 CA SER A 27 -10.010 4.784 -2.843 1.00 0.00 C ATOM 353 C SER A 27 -8.962 4.260 -1.866 1.00 0.00 C ATOM 354 O SER A 27 -7.788 4.102 -2.202 1.00 0.00 O ATOM 355 CB SER A 27 -9.557 4.526 -4.281 1.00 0.00 C ATOM 356 OG SER A 27 -9.082 3.201 -4.438 1.00 0.00 O ATOM 0 H SER A 27 -9.404 6.776 -2.597 1.00 0.00 H new ATOM 0 HA SER A 27 -10.946 4.254 -2.664 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.388 4.700 -4.964 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.771 5.231 -4.550 1.00 0.00 H new ATOM 0 HG SER A 27 -8.800 3.062 -5.366 1.00 0.00 H new ATOM 361 N PRO A 28 -9.395 3.982 -0.627 1.00 0.00 N ATOM 362 CA PRO A 28 -8.511 3.471 0.424 1.00 0.00 C ATOM 363 C PRO A 28 -8.059 2.041 0.157 1.00 0.00 C ATOM 364 O PRO A 28 -8.177 1.540 -0.962 1.00 0.00 O ATOM 365 CB PRO A 28 -9.384 3.531 1.681 1.00 0.00 C ATOM 366 CG PRO A 28 -10.783 3.450 1.175 1.00 0.00 C ATOM 367 CD PRO A 28 -10.781 4.147 -0.159 1.00 0.00 C ATOM 0 HA PRO A 28 -7.590 4.050 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.160 2.707 2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.216 4.454 2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.102 2.413 1.073 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.476 3.930 1.865 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.495 3.697 -0.849 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.050 5.199 -0.063 1.00 0.00 H new ATOM 372 N LYS A 29 -7.542 1.386 1.191 1.00 0.00 N ATOM 373 CA LYS A 29 -7.073 0.010 1.069 1.00 0.00 C ATOM 374 C LYS A 29 -7.796 -0.900 2.056 1.00 0.00 C ATOM 375 O LYS A 29 -7.163 -1.600 2.846 1.00 0.00 O ATOM 376 CB LYS A 29 -5.563 -0.059 1.307 1.00 0.00 C ATOM 377 CG LYS A 29 -4.808 1.148 0.777 1.00 0.00 C ATOM 378 CD LYS A 29 -4.548 1.030 -0.716 1.00 0.00 C ATOM 379 CE LYS A 29 -3.084 1.280 -1.049 1.00 0.00 C ATOM 380 NZ LYS A 29 -2.781 0.981 -2.475 1.00 0.00 N ATOM 0 H LYS A 29 -7.437 1.786 2.123 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.291 -0.334 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.376 -0.153 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.170 -0.959 0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.381 2.054 0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.860 1.247 1.306 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.836 0.036 -1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.171 1.745 -1.253 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.835 2.319 -0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.455 0.663 -0.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.774 1.164 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.994 -0.017 -2.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.362 1.587 -3.088 1.00 0.00 H new ATOM 390 N GLN A 30 -9.124 -0.886 2.003 1.00 0.00 N ATOM 391 CA GLN A 30 -9.932 -1.713 2.893 1.00 0.00 C ATOM 392 C GLN A 30 -9.261 -3.060 3.143 1.00 0.00 C ATOM 393 O GLN A 30 -9.084 -3.858 2.222 1.00 0.00 O ATOM 394 CB GLN A 30 -11.325 -1.926 2.299 1.00 0.00 C ATOM 395 CG GLN A 30 -12.440 -1.873 3.331 1.00 0.00 C ATOM 396 CD GLN A 30 -13.811 -2.091 2.722 1.00 0.00 C ATOM 397 OE1 GLN A 30 -14.117 -1.567 1.649 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.646 -2.867 3.402 1.00 0.00 N ATOM 0 H GLN A 30 -9.663 -0.312 1.354 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.027 -1.193 3.846 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.507 -1.166 1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.353 -2.892 1.796 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.261 -2.631 4.093 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.419 -0.906 3.833 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.352 -3.281 4.287 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.582 -3.049 3.040 1.00 0.00 H new ATOM 405 N THR A 31 -8.891 -3.307 4.396 1.00 0.00 N ATOM 406 CA THR A 31 -8.238 -4.556 4.767 1.00 0.00 C ATOM 407 C THR A 31 -9.219 -5.723 4.723 1.00 0.00 C ATOM 408 O THR A 31 -10.195 -5.697 3.973 1.00 0.00 O ATOM 409 CB THR A 31 -7.622 -4.471 6.177 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.649 -4.596 7.168 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.886 -3.153 6.366 1.00 0.00 C ATOM 0 H THR A 31 -9.033 -2.659 5.171 1.00 0.00 H new ATOM 0 HA THR A 31 -7.443 -4.725 4.041 1.00 0.00 H new ATOM 0 HB THR A 31 -6.908 -5.287 6.289 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.300 -3.872 7.058 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.459 -3.115 7.368 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.087 -3.073 5.628 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.583 -2.325 6.237 1.00 0.00 H new ATOM 419 N GLU A 32 -8.953 -6.744 5.531 1.00 0.00 N ATOM 420 CA GLU A 32 -9.814 -7.920 5.583 1.00 0.00 C ATOM 421 C GLU A 32 -10.749 -7.857 6.787 1.00 0.00 C ATOM 422 O GLU A 32 -11.378 -8.851 7.152 1.00 0.00 O ATOM 423 CB GLU A 32 -8.970 -9.195 5.645 1.00 0.00 C ATOM 424 CG GLU A 32 -9.298 -10.197 4.551 1.00 0.00 C ATOM 425 CD GLU A 32 -10.766 -10.578 4.530 1.00 0.00 C ATOM 426 OE1 GLU A 32 -11.318 -10.868 5.612 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.360 -10.586 3.432 1.00 0.00 O ATOM 0 H GLU A 32 -8.149 -6.781 6.158 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.418 -7.937 4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.916 -8.926 5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.115 -9.669 6.616 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.022 -9.777 3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.696 -11.094 4.693 1.00 0.00 H new ATOM 432 N CYS A 33 -10.836 -6.682 7.400 1.00 0.00 N ATOM 433 CA CYS A 33 -11.693 -6.487 8.563 1.00 0.00 C ATOM 434 C CYS A 33 -12.778 -5.452 8.274 1.00 0.00 C ATOM 435 O CYS A 33 -13.872 -5.512 8.832 1.00 0.00 O ATOM 436 CB CYS A 33 -10.861 -6.044 9.769 1.00 0.00 C ATOM 437 SG CYS A 33 -10.267 -4.325 9.672 1.00 0.00 S ATOM 0 H CYS A 33 -10.323 -5.849 7.110 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.174 -7.439 8.790 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.460 -6.160 10.672 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.003 -6.709 9.869 1.00 0.00 H new ATOM 0 HG CYS A 33 -9.291 -4.251 8.816 1.00 0.00 H new ATOM 441 N GLY A 34 -12.464 -4.505 7.396 1.00 0.00 N ATOM 442 CA GLY A 34 -13.421 -3.471 7.046 1.00 0.00 C ATOM 443 C GLY A 34 -12.810 -2.083 7.070 1.00 0.00 C ATOM 444 O GLY A 34 -12.934 -1.326 6.108 1.00 0.00 O ATOM 0 H GLY A 34 -11.564 -4.435 6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.821 -3.672 6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.260 -3.507 7.740 1.00 0.00 H new ATOM 448 N HIS A 35 -12.150 -1.749 8.174 1.00 0.00 N ATOM 449 CA HIS A 35 -11.518 -0.441 8.319 1.00 0.00 C ATOM 450 C HIS A 35 -10.722 -0.080 7.069 1.00 0.00 C ATOM 451 O HIS A 35 -10.574 -0.895 6.159 1.00 0.00 O ATOM 452 CB HIS A 35 -10.601 -0.428 9.544 1.00 0.00 C ATOM 453 CG HIS A 35 -11.331 -0.606 10.840 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.363 -1.800 11.528 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.057 0.269 11.574 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.078 -1.653 12.628 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.511 -0.405 12.680 1.00 0.00 N ATOM 0 H HIS A 35 -12.038 -2.364 8.980 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.304 0.302 8.454 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.860 -1.221 9.442 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.056 0.516 9.570 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.906 -2.663 11.233 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.244 1.305 11.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.276 -2.421 13.361 1.00 0.00 H new ATOM 464 N ARG A 36 -10.211 1.146 7.033 1.00 0.00 N ATOM 465 CA ARG A 36 -9.431 1.615 5.894 1.00 0.00 C ATOM 466 C ARG A 36 -8.269 2.491 6.354 1.00 0.00 C ATOM 467 O ARG A 36 -8.304 3.064 7.443 1.00 0.00 O ATOM 468 CB ARG A 36 -10.322 2.398 4.927 1.00 0.00 C ATOM 469 CG ARG A 36 -11.269 1.521 4.125 1.00 0.00 C ATOM 470 CD ARG A 36 -12.583 2.232 3.843 1.00 0.00 C ATOM 471 NE ARG A 36 -13.734 1.351 4.028 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.184 0.970 5.217 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.584 1.390 6.323 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.237 0.166 5.304 1.00 0.00 N ATOM 0 H ARG A 36 -10.323 1.832 7.779 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.025 0.744 5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.905 3.126 5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.691 2.960 4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.797 1.240 3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.463 0.598 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.677 3.094 4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.578 2.611 2.821 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.218 1.010 3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.775 2.007 6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.932 1.095 7.235 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.701 -0.160 4.456 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.582 -0.126 6.219 1.00 0.00 H new ATOM 485 N PHE A 37 -7.241 2.588 5.517 1.00 0.00 N ATOM 486 CA PHE A 37 -6.068 3.392 5.838 1.00 0.00 C ATOM 487 C PHE A 37 -5.553 4.121 4.600 1.00 0.00 C ATOM 488 O PHE A 37 -6.008 3.871 3.484 1.00 0.00 O ATOM 489 CB PHE A 37 -4.962 2.509 6.420 1.00 0.00 C ATOM 490 CG PHE A 37 -5.214 2.091 7.841 1.00 0.00 C ATOM 491 CD1 PHE A 37 -5.993 0.979 8.122 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.676 2.810 8.895 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.226 0.592 9.428 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.905 2.427 10.203 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.683 1.317 10.470 1.00 0.00 C ATOM 0 H PHE A 37 -7.197 2.120 4.612 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.360 4.135 6.581 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.856 1.618 5.801 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.015 3.046 6.370 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.422 0.409 7.311 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.070 3.681 8.692 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.833 -0.277 9.634 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.476 2.995 11.016 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.866 1.017 11.491 1.00 0.00 H new ATOM 504 N CYS A 38 -4.601 5.024 4.807 1.00 0.00 N ATOM 505 CA CYS A 38 -4.024 5.791 3.710 1.00 0.00 C ATOM 506 C CYS A 38 -2.753 5.124 3.188 1.00 0.00 C ATOM 507 O CYS A 38 -2.144 4.306 3.877 1.00 0.00 O ATOM 508 CB CYS A 38 -3.711 7.218 4.166 1.00 0.00 C ATOM 509 SG CYS A 38 -2.310 7.340 5.324 1.00 0.00 S ATOM 0 H CYS A 38 -4.213 5.243 5.725 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.755 5.826 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.498 7.829 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.598 7.639 4.640 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.590 8.203 6.255 1.00 0.00 H new ATOM 513 N GLU A 39 -2.362 5.481 1.969 1.00 0.00 N ATOM 514 CA GLU A 39 -1.166 4.916 1.356 1.00 0.00 C ATOM 515 C GLU A 39 -0.030 4.815 2.371 1.00 0.00 C ATOM 516 O GLU A 39 0.605 3.769 2.506 1.00 0.00 O ATOM 517 CB GLU A 39 -0.726 5.767 0.163 1.00 0.00 C ATOM 518 CG GLU A 39 -1.126 5.185 -1.182 1.00 0.00 C ATOM 519 CD GLU A 39 -0.199 5.613 -2.302 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.867 4.984 -2.464 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.541 6.578 -3.018 1.00 0.00 O ATOM 0 H GLU A 39 -2.855 6.158 1.387 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.408 3.912 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.157 6.764 0.260 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.357 5.884 0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.131 4.097 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.144 5.495 -1.419 1.00 0.00 H new ATOM 526 N SER A 40 0.220 5.911 3.079 1.00 0.00 N ATOM 527 CA SER A 40 1.282 5.950 4.078 1.00 0.00 C ATOM 528 C SER A 40 1.036 4.915 5.172 1.00 0.00 C ATOM 529 O SER A 40 1.548 3.797 5.112 1.00 0.00 O ATOM 530 CB SER A 40 1.381 7.346 4.694 1.00 0.00 C ATOM 531 OG SER A 40 1.981 8.261 3.792 1.00 0.00 O ATOM 0 H SER A 40 -0.298 6.784 2.980 1.00 0.00 H new ATOM 0 HA SER A 40 2.223 5.713 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.386 7.698 4.966 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.965 7.301 5.613 1.00 0.00 H new ATOM 0 HG SER A 40 2.031 9.146 4.209 1.00 0.00 H new ATOM 536 N CYS A 41 0.248 5.296 6.172 1.00 0.00 N ATOM 537 CA CYS A 41 -0.067 4.405 7.281 1.00 0.00 C ATOM 538 C CYS A 41 -0.161 2.958 6.805 1.00 0.00 C ATOM 539 O CYS A 41 0.376 2.050 7.438 1.00 0.00 O ATOM 540 CB CYS A 41 -1.383 4.822 7.940 1.00 0.00 C ATOM 541 SG CYS A 41 -1.360 6.500 8.650 1.00 0.00 S ATOM 0 H CYS A 41 -0.184 6.218 6.236 1.00 0.00 H new ATOM 0 HA CYS A 41 0.737 4.478 8.013 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.182 4.763 7.201 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.624 4.109 8.728 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.597 7.370 7.714 1.00 0.00 H new ATOM 545 N MET A 42 -0.847 2.752 5.686 1.00 0.00 N ATOM 546 CA MET A 42 -1.010 1.416 5.125 1.00 0.00 C ATOM 547 C MET A 42 0.345 0.745 4.916 1.00 0.00 C ATOM 548 O MET A 42 0.593 -0.345 5.432 1.00 0.00 O ATOM 549 CB MET A 42 -1.766 1.486 3.797 1.00 0.00 C ATOM 550 CG MET A 42 -1.703 0.197 2.993 1.00 0.00 C ATOM 551 SD MET A 42 -2.414 -1.206 3.874 1.00 0.00 S ATOM 552 CE MET A 42 -3.783 -0.419 4.718 1.00 0.00 C ATOM 0 H MET A 42 -1.299 3.493 5.150 1.00 0.00 H new ATOM 0 HA MET A 42 -1.586 0.820 5.833 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.810 1.730 3.995 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.356 2.299 3.197 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.232 0.335 2.050 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.664 -0.022 2.746 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.555 -1.159 4.928 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.432 0.015 5.654 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.197 0.367 4.086 1.00 0.00 H new ATOM 560 N ALA A 43 1.217 1.403 4.159 1.00 0.00 N ATOM 561 CA ALA A 43 2.546 0.870 3.886 1.00 0.00 C ATOM 562 C ALA A 43 3.329 0.661 5.177 1.00 0.00 C ATOM 563 O ALA A 43 4.223 -0.183 5.241 1.00 0.00 O ATOM 564 CB ALA A 43 3.304 1.800 2.950 1.00 0.00 C ATOM 0 H ALA A 43 1.027 2.306 3.724 1.00 0.00 H new ATOM 0 HA ALA A 43 2.430 -0.100 3.402 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.295 1.390 2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.759 1.895 2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.402 2.782 3.413 1.00 0.00 H new ATOM 570 N ALA A 44 2.989 1.434 6.203 1.00 0.00 N ATOM 571 CA ALA A 44 3.660 1.331 7.492 1.00 0.00 C ATOM 572 C ALA A 44 3.301 0.027 8.196 1.00 0.00 C ATOM 573 O ALA A 44 4.179 -0.762 8.550 1.00 0.00 O ATOM 574 CB ALA A 44 3.303 2.522 8.369 1.00 0.00 C ATOM 0 H ALA A 44 2.252 2.139 6.166 1.00 0.00 H new ATOM 0 HA ALA A 44 4.736 1.333 7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.811 2.432 9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.616 3.443 7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.225 2.545 8.530 1.00 0.00 H new ATOM 580 N LEU A 45 2.007 -0.194 8.398 1.00 0.00 N ATOM 581 CA LEU A 45 1.531 -1.404 9.060 1.00 0.00 C ATOM 582 C LEU A 45 2.032 -2.652 8.341 1.00 0.00 C ATOM 583 O LEU A 45 2.631 -3.537 8.954 1.00 0.00 O ATOM 584 CB LEU A 45 0.003 -1.412 9.115 1.00 0.00 C ATOM 585 CG LEU A 45 -0.652 -0.196 9.772 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.162 -0.244 9.599 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.285 -0.125 11.248 1.00 0.00 C ATOM 0 H LEU A 45 1.268 0.449 8.113 1.00 0.00 H new ATOM 0 HA LEU A 45 1.925 -1.410 10.076 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.377 -1.498 8.097 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.317 -2.306 9.651 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.279 0.703 9.281 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.610 0.629 10.073 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.407 -0.246 8.537 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.553 -1.150 10.063 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.760 0.746 11.699 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.629 -1.028 11.752 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.797 -0.042 11.350 1.00 0.00 H new ATOM 598 N LEU A 46 1.786 -2.716 7.037 1.00 0.00 N ATOM 599 CA LEU A 46 2.214 -3.855 6.233 1.00 0.00 C ATOM 600 C LEU A 46 3.694 -4.150 6.451 1.00 0.00 C ATOM 601 O LEU A 46 4.126 -5.300 6.374 1.00 0.00 O ATOM 602 CB LEU A 46 1.949 -3.586 4.750 1.00 0.00 C ATOM 603 CG LEU A 46 0.507 -3.236 4.378 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.438 -2.701 2.957 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.393 -4.454 4.537 1.00 0.00 C ATOM 0 H LEU A 46 1.292 -1.993 6.514 1.00 0.00 H new ATOM 0 HA LEU A 46 1.639 -4.726 6.547 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.595 -2.769 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.245 -4.468 4.183 1.00 0.00 H new ATOM 0 HG LEU A 46 0.155 -2.457 5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.595 -2.457 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.052 -1.804 2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.808 -3.458 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.415 -4.188 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.042 -5.253 3.884 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.366 -4.793 5.572 1.00 0.00 H new ATOM 616 N SER A 47 4.467 -3.103 6.726 1.00 0.00 N ATOM 617 CA SER A 47 5.900 -3.250 6.954 1.00 0.00 C ATOM 618 C SER A 47 6.186 -3.571 8.417 1.00 0.00 C ATOM 619 O SER A 47 7.282 -3.316 8.917 1.00 0.00 O ATOM 620 CB SER A 47 6.636 -1.973 6.546 1.00 0.00 C ATOM 621 OG SER A 47 8.036 -2.185 6.497 1.00 0.00 O ATOM 0 H SER A 47 4.125 -2.145 6.796 1.00 0.00 H new ATOM 0 HA SER A 47 6.258 -4.078 6.342 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.281 -1.641 5.570 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.410 -1.177 7.255 1.00 0.00 H new ATOM 0 HG SER A 47 8.320 -2.682 7.293 1.00 0.00 H new ATOM 626 N SER A 48 5.193 -4.132 9.100 1.00 0.00 N ATOM 627 CA SER A 48 5.336 -4.484 10.507 1.00 0.00 C ATOM 628 C SER A 48 5.398 -5.998 10.684 1.00 0.00 C ATOM 629 O SER A 48 5.265 -6.511 11.796 1.00 0.00 O ATOM 630 CB SER A 48 4.172 -3.913 11.319 1.00 0.00 C ATOM 631 OG SER A 48 4.421 -4.014 12.710 1.00 0.00 O ATOM 0 H SER A 48 4.281 -4.352 8.701 1.00 0.00 H new ATOM 0 HA SER A 48 6.269 -4.053 10.870 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.015 -2.869 11.050 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.255 -4.448 11.071 1.00 0.00 H new ATOM 0 HG SER A 48 4.782 -4.902 12.914 1.00 0.00 H new ATOM 636 N SER A 49 5.603 -6.709 9.580 1.00 0.00 N ATOM 637 CA SER A 49 5.679 -8.165 9.611 1.00 0.00 C ATOM 638 C SER A 49 4.299 -8.777 9.832 1.00 0.00 C ATOM 639 O SER A 49 3.771 -9.474 8.967 1.00 0.00 O ATOM 640 CB SER A 49 6.635 -8.624 10.714 1.00 0.00 C ATOM 641 OG SER A 49 7.428 -9.714 10.279 1.00 0.00 O ATOM 0 H SER A 49 5.719 -6.300 8.653 1.00 0.00 H new ATOM 0 HA SER A 49 6.058 -8.504 8.647 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.280 -7.796 11.009 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.065 -8.914 11.597 1.00 0.00 H new ATOM 0 HG SER A 49 8.032 -9.988 11.001 1.00 0.00 H new ATOM 646 N SER A 50 3.721 -8.512 11.000 1.00 0.00 N ATOM 647 CA SER A 50 2.404 -9.038 11.339 1.00 0.00 C ATOM 648 C SER A 50 1.367 -7.921 11.383 1.00 0.00 C ATOM 649 O SER A 50 0.831 -7.579 12.438 1.00 0.00 O ATOM 650 CB SER A 50 2.452 -9.760 12.687 1.00 0.00 C ATOM 651 OG SER A 50 3.020 -11.052 12.553 1.00 0.00 O ATOM 0 H SER A 50 4.145 -7.936 11.727 1.00 0.00 H new ATOM 0 HA SER A 50 2.113 -9.748 10.565 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.036 -9.174 13.396 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.445 -9.843 13.095 1.00 0.00 H new ATOM 0 HG SER A 50 3.041 -11.492 13.428 1.00 0.00 H new ATOM 656 N PRO A 51 1.076 -7.337 10.212 1.00 0.00 N ATOM 657 CA PRO A 51 0.101 -6.249 10.089 1.00 0.00 C ATOM 658 C PRO A 51 -1.329 -6.724 10.319 1.00 0.00 C ATOM 659 O PRO A 51 -1.811 -7.629 9.637 1.00 0.00 O ATOM 660 CB PRO A 51 0.281 -5.771 8.646 1.00 0.00 C ATOM 661 CG PRO A 51 0.824 -6.954 7.922 1.00 0.00 C ATOM 662 CD PRO A 51 1.677 -7.693 8.915 1.00 0.00 C ATOM 0 HA PRO A 51 0.265 -5.470 10.833 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.666 -5.444 8.216 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.966 -4.925 8.591 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.018 -7.588 7.552 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.411 -6.646 7.057 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.653 -8.769 8.743 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.721 -7.384 8.857 1.00 0.00 H new ATOM 667 N LYS A 52 -2.005 -6.108 11.283 1.00 0.00 N ATOM 668 CA LYS A 52 -3.382 -6.466 11.602 1.00 0.00 C ATOM 669 C LYS A 52 -4.343 -5.355 11.192 1.00 0.00 C ATOM 670 O LYS A 52 -5.105 -5.500 10.235 1.00 0.00 O ATOM 671 CB LYS A 52 -3.523 -6.750 13.099 1.00 0.00 C ATOM 672 CG LYS A 52 -2.407 -7.613 13.663 1.00 0.00 C ATOM 673 CD LYS A 52 -2.216 -7.374 15.151 1.00 0.00 C ATOM 674 CE LYS A 52 -0.797 -7.703 15.590 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.776 -8.480 16.860 1.00 0.00 N ATOM 0 H LYS A 52 -1.621 -5.358 11.857 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.636 -7.366 11.042 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.547 -5.803 13.639 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.478 -7.243 13.278 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.635 -8.664 13.489 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.477 -7.397 13.137 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.438 -6.333 15.385 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.923 -7.985 15.713 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.298 -8.273 14.807 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.234 -6.779 15.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.208 -8.684 17.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.230 -7.926 17.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.292 -9.373 16.729 1.00 0.00 H new ATOM 685 N CYS A 53 -4.300 -4.244 11.919 1.00 0.00 N ATOM 686 CA CYS A 53 -5.166 -3.107 11.631 1.00 0.00 C ATOM 687 C CYS A 53 -5.293 -2.198 12.850 1.00 0.00 C ATOM 688 O CYS A 53 -6.087 -2.460 13.755 1.00 0.00 O ATOM 689 CB CYS A 53 -6.550 -3.591 11.195 1.00 0.00 C ATOM 690 SG CYS A 53 -7.875 -2.364 11.434 1.00 0.00 S ATOM 0 H CYS A 53 -3.674 -4.107 12.713 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.716 -2.536 10.819 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.511 -3.868 10.141 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.800 -4.494 11.753 1.00 0.00 H new ATOM 0 HG CYS A 53 -8.962 -2.781 10.856 1.00 0.00 H new ATOM 694 N THR A 54 -4.507 -1.126 12.866 1.00 0.00 N ATOM 695 CA THR A 54 -4.530 -0.178 13.973 1.00 0.00 C ATOM 696 C THR A 54 -5.928 -0.063 14.569 1.00 0.00 C ATOM 697 O THR A 54 -6.090 0.009 15.787 1.00 0.00 O ATOM 698 CB THR A 54 -4.059 1.219 13.526 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.836 1.559 14.190 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.116 2.269 13.830 1.00 0.00 C ATOM 0 H THR A 54 -3.846 -0.893 12.125 1.00 0.00 H new ATOM 0 HA THR A 54 -3.845 -0.560 14.730 1.00 0.00 H new ATOM 0 HB THR A 54 -3.893 1.195 12.449 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.028 2.156 14.943 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.761 3.247 13.506 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.036 2.023 13.300 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.309 2.291 14.902 1.00 0.00 H new ATOM 708 N ALA A 55 -6.937 -0.047 13.703 1.00 0.00 N ATOM 709 CA ALA A 55 -8.322 0.056 14.145 1.00 0.00 C ATOM 710 C ALA A 55 -8.648 -1.013 15.183 1.00 0.00 C ATOM 711 O ALA A 55 -8.728 -0.729 16.378 1.00 0.00 O ATOM 712 CB ALA A 55 -9.264 -0.054 12.956 1.00 0.00 C ATOM 0 H ALA A 55 -6.820 -0.104 12.691 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.457 1.031 14.613 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.295 0.025 13.300 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.055 0.750 12.250 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.118 -1.016 12.464 1.00 0.00 H new ATOM 718 N CYS A 56 -8.836 -2.244 14.718 1.00 0.00 N ATOM 719 CA CYS A 56 -9.155 -3.356 15.605 1.00 0.00 C ATOM 720 C CYS A 56 -8.022 -4.378 15.625 1.00 0.00 C ATOM 721 O CYS A 56 -7.831 -5.088 16.613 1.00 0.00 O ATOM 722 CB CYS A 56 -10.456 -4.029 15.165 1.00 0.00 C ATOM 723 SG CYS A 56 -10.443 -4.620 13.442 1.00 0.00 S ATOM 0 H CYS A 56 -8.773 -2.496 13.732 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.281 -2.960 16.613 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.657 -4.872 15.825 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.277 -3.323 15.289 1.00 0.00 H new ATOM 0 HG CYS A 56 -9.581 -3.932 12.754 1.00 0.00 H new ATOM 727 N GLN A 57 -7.274 -4.446 14.529 1.00 0.00 N ATOM 728 CA GLN A 57 -6.161 -5.381 14.420 1.00 0.00 C ATOM 729 C GLN A 57 -6.648 -6.759 13.986 1.00 0.00 C ATOM 730 O GLN A 57 -7.041 -7.578 14.815 1.00 0.00 O ATOM 731 CB GLN A 57 -5.423 -5.485 15.757 1.00 0.00 C ATOM 732 CG GLN A 57 -5.325 -4.164 16.501 1.00 0.00 C ATOM 733 CD GLN A 57 -3.890 -3.715 16.708 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.053 -3.928 15.700 1.00 0.00 O flip ATOM 735 NE2 GLN A 57 -3.541 -3.184 17.762 1.00 0.00 N flip ATOM 0 H GLN A 57 -7.419 -3.865 13.704 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.475 -5.004 13.662 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.934 -6.212 16.389 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.418 -5.868 15.579 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.865 -3.397 15.945 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -5.815 -4.260 17.470 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.220 -3.040 18.510 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.573 -2.887 17.888 1.00 0.00 H new ATOM 742 N GLU A 58 -6.618 -7.007 12.680 1.00 0.00 N ATOM 743 CA GLU A 58 -7.058 -8.287 12.137 1.00 0.00 C ATOM 744 C GLU A 58 -6.028 -8.846 11.160 1.00 0.00 C ATOM 745 O GLU A 58 -5.432 -9.895 11.404 1.00 0.00 O ATOM 746 CB GLU A 58 -8.409 -8.131 11.435 1.00 0.00 C ATOM 747 CG GLU A 58 -9.571 -8.731 12.210 1.00 0.00 C ATOM 748 CD GLU A 58 -9.363 -10.199 12.530 1.00 0.00 C ATOM 749 OE1 GLU A 58 -8.843 -10.927 11.658 1.00 0.00 O ATOM 750 OE2 GLU A 58 -9.720 -10.620 13.650 1.00 0.00 O ATOM 0 H GLU A 58 -6.294 -6.340 11.980 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.165 -8.987 12.966 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.603 -7.071 11.269 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.356 -8.603 10.454 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.709 -8.177 13.138 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.487 -8.615 11.631 1.00 0.00 H new ATOM 755 N SER A 59 -5.823 -8.138 10.054 1.00 0.00 N ATOM 756 CA SER A 59 -4.869 -8.565 9.038 1.00 0.00 C ATOM 757 C SER A 59 -4.852 -7.591 7.864 1.00 0.00 C ATOM 758 O SER A 59 -5.890 -7.300 7.271 1.00 0.00 O ATOM 759 CB SER A 59 -5.214 -9.971 8.543 1.00 0.00 C ATOM 760 OG SER A 59 -4.042 -10.703 8.227 1.00 0.00 O ATOM 0 H SER A 59 -6.305 -7.265 9.839 1.00 0.00 H new ATOM 0 HA SER A 59 -3.877 -8.579 9.490 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.782 -10.500 9.308 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.853 -9.903 7.662 1.00 0.00 H new ATOM 0 HG SER A 59 -4.290 -11.598 7.915 1.00 0.00 H new ATOM 765 N ILE A 60 -3.666 -7.090 7.536 1.00 0.00 N ATOM 766 CA ILE A 60 -3.512 -6.149 6.434 1.00 0.00 C ATOM 767 C ILE A 60 -2.538 -6.682 5.388 1.00 0.00 C ATOM 768 O ILE A 60 -1.332 -6.752 5.627 1.00 0.00 O ATOM 769 CB ILE A 60 -3.017 -4.778 6.929 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.434 -4.556 8.384 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.559 -3.667 6.042 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.775 -3.355 9.026 1.00 0.00 C ATOM 0 H ILE A 60 -2.797 -7.320 8.018 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.497 -6.029 5.982 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.928 -4.760 6.876 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.516 -4.433 8.428 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.190 -5.447 8.963 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.200 -2.704 6.405 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.217 -3.819 5.018 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.649 -3.681 6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.118 -3.260 10.056 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.693 -3.484 9.014 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.039 -2.455 8.471 1.00 0.00 H new ATOM 783 N VAL A 61 -3.069 -7.054 4.228 1.00 0.00 N ATOM 784 CA VAL A 61 -2.246 -7.577 3.144 1.00 0.00 C ATOM 785 C VAL A 61 -2.586 -6.902 1.821 1.00 0.00 C ATOM 786 O VAL A 61 -3.724 -6.962 1.354 1.00 0.00 O ATOM 787 CB VAL A 61 -2.421 -9.100 2.991 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.728 -9.593 1.731 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.891 -9.823 4.220 1.00 0.00 C ATOM 0 H VAL A 61 -4.065 -7.003 4.015 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.209 -7.362 3.402 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.485 -9.319 2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.862 -10.671 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.160 -9.099 0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.664 -9.364 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.023 -10.898 4.095 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.832 -9.599 4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.439 -9.491 5.102 1.00 0.00 H new ATOM 799 N LYS A 62 -1.592 -6.259 1.218 1.00 0.00 N ATOM 800 CA LYS A 62 -1.784 -5.572 -0.054 1.00 0.00 C ATOM 801 C LYS A 62 -2.596 -6.431 -1.018 1.00 0.00 C ATOM 802 O LYS A 62 -3.499 -5.937 -1.694 1.00 0.00 O ATOM 803 CB LYS A 62 -0.430 -5.224 -0.678 1.00 0.00 C ATOM 804 CG LYS A 62 0.583 -6.352 -0.600 1.00 0.00 C ATOM 805 CD LYS A 62 1.905 -5.959 -1.237 1.00 0.00 C ATOM 806 CE LYS A 62 3.069 -6.723 -0.624 1.00 0.00 C ATOM 807 NZ LYS A 62 2.798 -8.186 -0.557 1.00 0.00 N ATOM 0 H LYS A 62 -0.644 -6.199 1.590 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.336 -4.652 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.580 -4.953 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.023 -4.346 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.747 -6.623 0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.185 -7.235 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 62 1.865 -6.153 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.066 -4.888 -1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.969 -6.547 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.265 -6.344 0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.687 -8.696 -0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.126 -8.380 0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.392 -8.505 -1.459 1.00 0.00 H new ATOM 817 N ASP A 63 -2.269 -7.716 -1.078 1.00 0.00 N ATOM 818 CA ASP A 63 -2.969 -8.645 -1.957 1.00 0.00 C ATOM 819 C ASP A 63 -4.441 -8.754 -1.571 1.00 0.00 C ATOM 820 O ASP A 63 -5.320 -8.789 -2.432 1.00 0.00 O ATOM 821 CB ASP A 63 -2.311 -10.024 -1.907 1.00 0.00 C ATOM 822 CG ASP A 63 -2.191 -10.659 -3.278 1.00 0.00 C ATOM 823 OD1 ASP A 63 -2.800 -10.131 -4.233 1.00 0.00 O ATOM 824 OD2 ASP A 63 -1.488 -11.684 -3.397 1.00 0.00 O ATOM 0 H ASP A 63 -1.522 -8.139 -0.527 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.907 -8.260 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.319 -9.934 -1.464 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.893 -10.677 -1.257 1.00 0.00 H new ATOM 828 N LYS A 64 -4.702 -8.810 -0.269 1.00 0.00 N ATOM 829 CA LYS A 64 -6.067 -8.915 0.233 1.00 0.00 C ATOM 830 C LYS A 64 -6.696 -7.535 0.396 1.00 0.00 C ATOM 831 O LYS A 64 -7.868 -7.414 0.751 1.00 0.00 O ATOM 832 CB LYS A 64 -6.084 -9.656 1.572 1.00 0.00 C ATOM 833 CG LYS A 64 -5.196 -10.888 1.597 1.00 0.00 C ATOM 834 CD LYS A 64 -5.863 -12.069 0.912 1.00 0.00 C ATOM 835 CE LYS A 64 -4.865 -12.873 0.092 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.539 -13.690 -0.955 1.00 0.00 N ATOM 0 H LYS A 64 -3.986 -8.784 0.457 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.652 -9.477 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.766 -8.973 2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.108 -9.952 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.250 -10.666 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.963 -11.149 2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.323 -12.713 1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.663 -11.711 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.152 -12.196 -0.379 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.295 -13.527 0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.826 -14.223 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.201 -14.354 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.062 -13.064 -1.600 1.00 0.00 H new ATOM 846 N VAL A 65 -5.909 -6.496 0.132 1.00 0.00 N ATOM 847 CA VAL A 65 -6.389 -5.125 0.248 1.00 0.00 C ATOM 848 C VAL A 65 -6.962 -4.631 -1.076 1.00 0.00 C ATOM 849 O VAL A 65 -6.546 -5.070 -2.148 1.00 0.00 O ATOM 850 CB VAL A 65 -5.264 -4.172 0.695 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.076 -3.055 -0.320 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.564 -3.605 2.074 1.00 0.00 C ATOM 0 H VAL A 65 -4.936 -6.579 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.175 -5.127 1.004 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.334 -4.737 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.277 -2.392 0.013 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.813 -3.483 -1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.003 -2.489 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.759 -2.934 2.374 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.504 -3.054 2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.644 -4.420 2.793 1.00 0.00 H new ATOM 862 N PHE A 66 -7.920 -3.714 -0.994 1.00 0.00 N ATOM 863 CA PHE A 66 -8.553 -3.159 -2.185 1.00 0.00 C ATOM 864 C PHE A 66 -8.547 -1.634 -2.144 1.00 0.00 C ATOM 865 O PHE A 66 -8.277 -1.004 -3.166 1.00 0.00 O ATOM 866 CB PHE A 66 -9.989 -3.672 -2.313 1.00 0.00 C ATOM 867 CG PHE A 66 -10.081 -5.162 -2.476 1.00 0.00 C ATOM 868 CD1 PHE A 66 -9.709 -6.010 -1.445 1.00 0.00 C ATOM 869 CD2 PHE A 66 -10.537 -5.715 -3.662 1.00 0.00 C ATOM 870 CE1 PHE A 66 -9.793 -7.381 -1.592 1.00 0.00 C ATOM 871 CE2 PHE A 66 -10.623 -7.086 -3.814 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.249 -7.920 -2.779 1.00 0.00 C ATOM 0 H PHE A 66 -8.275 -3.339 -0.115 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.981 -3.484 -3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.552 -3.376 -1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.463 -3.191 -3.168 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -9.349 -5.594 -0.516 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -10.828 -5.068 -4.476 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -9.502 -8.031 -0.780 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -10.983 -7.505 -4.742 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.313 -8.992 -2.897 1.00 0.00 H new