USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 389 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 18 HIS : no HD1:sc= -10.5! C(o=-13!,f=-19!) USER MOD Set 1.2: A 48 CYS SG : rot 135:sc= 1.71 USER MOD Set 1.3: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.4: A 51 CYS SG : rot -65:sc= -1.83! USER MOD Set 1.5: A 67 CYS SG : rot 146:sc= -2.9 USER MOD Set 2.1: A 31 CYS SG : rot 139:sc= -0.796 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= 0.331 USER MOD Set 2.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.4: A 56 HIS : no HD1:sc= -6.66! C(o=-6.2!,f=-13!) USER MOD Set 2.5: A 59 CYS SG : rot 130:sc= 0.931 USER MOD Set 3.1: A 33 HIS :FLIP no HD1:sc= -4.69! C(o=-11!,f=-9.2!) USER MOD Set 3.2: A 62 ASN :FLIP amide:sc= -4.52! C(o=-11!,f=-9.2!) USER MOD Set 4.1: A 29 THR OG1 : rot 130:sc= -0.162 USER MOD Set 4.2: A 54 ASN : amide:sc= 0.422 K(o=0.26,f=-4.6!) USER MOD Single : A 16 SER OG : rot 34:sc= 0.105 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0115) USER MOD Single : A 23 HIS : no HE2:sc= -0.129 K(o=-0.13,f=-3.6!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00367 USER MOD Single : A 25 TYR OH : rot -126:sc= -0.947 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.23! C(o=-2.2!,f=-2.2!) USER MOD Single : A 44 GLN : amide:sc= -2.53! C(o=-2.5!,f=-2.5!) USER MOD Single : A 46 MET CE :methyl -120:sc= -0.073 (180deg=-1.78) USER MOD Single : A 47 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.242) USER MOD Single : A 53 MET CE :methyl -173:sc= -0.277 (180deg=-0.339) USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.122) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.00027) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0156 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.752 12.253 -0.100 1.00 0.00 N ATOM 176 CA SER A 16 12.768 11.531 -0.898 1.00 0.00 C ATOM 177 C SER A 16 12.816 10.036 -0.597 1.00 0.00 C ATOM 178 O SER A 16 13.487 9.271 -1.290 1.00 0.00 O ATOM 179 CB SER A 16 13.015 11.770 -2.389 1.00 0.00 C ATOM 180 OG SER A 16 13.004 13.154 -2.693 1.00 0.00 O ATOM 0 HA SER A 16 11.779 11.906 -0.636 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.975 11.339 -2.675 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.249 11.260 -2.974 1.00 0.00 H new ATOM 0 HG SER A 16 13.368 13.658 -1.936 1.00 0.00 H new ATOM 186 N LYS A 17 12.097 9.626 0.443 1.00 0.00 N ATOM 187 CA LYS A 17 12.054 8.223 0.838 1.00 0.00 C ATOM 188 C LYS A 17 10.659 7.642 0.631 1.00 0.00 C ATOM 189 O LYS A 17 9.702 8.375 0.380 1.00 0.00 O ATOM 190 CB LYS A 17 12.469 8.072 2.304 1.00 0.00 C ATOM 191 CG LYS A 17 13.953 8.288 2.541 1.00 0.00 C ATOM 192 CD LYS A 17 14.742 7.004 2.348 1.00 0.00 C ATOM 193 CE LYS A 17 16.234 7.233 2.535 1.00 0.00 C ATOM 194 NZ LYS A 17 16.968 5.955 2.755 1.00 0.00 N ATOM 0 H LYS A 17 11.536 10.246 1.027 1.00 0.00 H new ATOM 0 HA LYS A 17 12.754 7.673 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.906 8.784 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.196 7.075 2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.324 9.051 1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.110 8.664 3.552 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.396 6.253 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.556 6.608 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.637 7.737 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.396 7.896 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.981 6.153 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.601 5.486 3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.835 5.332 1.933 1.00 0.00 H new ATOM 208 N HIS A 18 10.551 6.322 0.740 1.00 0.00 N ATOM 209 CA HIS A 18 9.272 5.643 0.566 1.00 0.00 C ATOM 210 C HIS A 18 8.711 5.189 1.911 1.00 0.00 C ATOM 211 O HIS A 18 9.423 4.604 2.727 1.00 0.00 O ATOM 212 CB HIS A 18 9.430 4.440 -0.365 1.00 0.00 C ATOM 213 CG HIS A 18 9.219 4.771 -1.811 1.00 0.00 C ATOM 214 ND1 HIS A 18 7.969 4.861 -2.387 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.107 5.034 -2.798 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.098 5.164 -3.666 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.385 5.276 -3.941 1.00 0.00 N ATOM 0 H HIS A 18 11.333 5.701 0.948 1.00 0.00 H new ATOM 0 HA HIS A 18 8.572 6.349 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.428 4.021 -0.238 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.720 3.667 -0.070 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.183 5.050 -2.704 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.288 5.298 -4.368 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.779 5.505 -4.854 1.00 0.00 H new ATOM 225 N LYS A 19 7.430 5.463 2.135 1.00 0.00 N ATOM 226 CA LYS A 19 6.772 5.083 3.379 1.00 0.00 C ATOM 227 C LYS A 19 6.010 3.772 3.214 1.00 0.00 C ATOM 228 O LYS A 19 4.839 3.673 3.580 1.00 0.00 O ATOM 229 CB LYS A 19 5.815 6.188 3.832 1.00 0.00 C ATOM 230 CG LYS A 19 6.505 7.510 4.120 1.00 0.00 C ATOM 231 CD LYS A 19 5.762 8.308 5.178 1.00 0.00 C ATOM 232 CE LYS A 19 4.722 9.227 4.554 1.00 0.00 C ATOM 233 NZ LYS A 19 4.550 10.482 5.337 1.00 0.00 N ATOM 0 H LYS A 19 6.827 5.947 1.470 1.00 0.00 H new ATOM 0 HA LYS A 19 7.541 4.942 4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.060 6.342 3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.291 5.858 4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.526 7.324 4.454 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.571 8.094 3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.275 7.626 5.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.473 8.900 5.755 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.019 9.473 3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.767 8.705 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.833 11.081 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.242 10.249 6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.455 10.993 5.376 1.00 0.00 H new ATOM 247 N PHE A 20 6.682 2.768 2.662 1.00 0.00 N ATOM 248 CA PHE A 20 6.068 1.462 2.448 1.00 0.00 C ATOM 249 C PHE A 20 5.769 0.778 3.779 1.00 0.00 C ATOM 250 O PHE A 20 6.678 0.470 4.550 1.00 0.00 O ATOM 251 CB PHE A 20 6.984 0.577 1.601 1.00 0.00 C ATOM 252 CG PHE A 20 7.286 1.150 0.246 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.262 1.570 -0.588 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.595 1.269 -0.194 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.537 2.099 -1.835 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.876 1.797 -1.440 1.00 0.00 C ATOM 257 CZ PHE A 20 7.846 2.212 -2.262 1.00 0.00 C ATOM 0 H PHE A 20 7.652 2.833 2.354 1.00 0.00 H new ATOM 0 HA PHE A 20 5.128 1.612 1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.920 0.419 2.137 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.518 -0.401 1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.237 1.483 -0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.404 0.946 0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.730 2.424 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.900 1.885 -1.771 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.064 2.624 -3.236 1.00 0.00 H new ATOM 267 N LYS A 21 4.488 0.544 4.042 1.00 0.00 N ATOM 268 CA LYS A 21 4.067 -0.104 5.279 1.00 0.00 C ATOM 269 C LYS A 21 3.452 -1.471 4.994 1.00 0.00 C ATOM 270 O LYS A 21 2.416 -1.571 4.336 1.00 0.00 O ATOM 271 CB LYS A 21 3.059 0.776 6.022 1.00 0.00 C ATOM 272 CG LYS A 21 3.119 0.625 7.532 1.00 0.00 C ATOM 273 CD LYS A 21 2.523 -0.697 7.985 1.00 0.00 C ATOM 274 CE LYS A 21 1.004 -0.682 7.902 1.00 0.00 C ATOM 275 NZ LYS A 21 0.395 0.082 9.025 1.00 0.00 N ATOM 0 H LYS A 21 3.723 0.793 3.415 1.00 0.00 H new ATOM 0 HA LYS A 21 4.948 -0.245 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.239 1.819 5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.053 0.531 5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.155 0.691 7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.581 1.448 8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.914 -1.505 7.366 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.830 -0.903 9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.696 -0.241 6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.629 -1.706 7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.641 0.012 8.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.722 -0.312 9.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.678 1.081 8.959 1.00 0.00 H new ATOM 289 N ILE A 22 4.095 -2.520 5.495 1.00 0.00 N ATOM 290 CA ILE A 22 3.608 -3.880 5.296 1.00 0.00 C ATOM 291 C ILE A 22 2.189 -4.039 5.829 1.00 0.00 C ATOM 292 O ILE A 22 1.965 -4.045 7.040 1.00 0.00 O ATOM 293 CB ILE A 22 4.522 -4.911 5.985 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.156 -6.328 5.539 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.419 -4.782 7.498 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.517 -6.621 4.100 1.00 0.00 C ATOM 0 H ILE A 22 4.954 -2.455 6.041 1.00 0.00 H new ATOM 0 HA ILE A 22 3.612 -4.063 4.221 1.00 0.00 H new ATOM 0 HB ILE A 22 5.553 -4.714 5.692 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.662 -7.045 6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.085 -6.477 5.674 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.070 -5.517 7.971 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.724 -3.780 7.799 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.389 -4.957 7.809 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.229 -7.643 3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.991 -5.927 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.592 -6.504 3.964 1.00 0.00 H new ATOM 308 N HIS A 23 1.231 -4.170 4.917 1.00 0.00 N ATOM 309 CA HIS A 23 -0.168 -4.333 5.295 1.00 0.00 C ATOM 310 C HIS A 23 -0.870 -5.322 4.370 1.00 0.00 C ATOM 311 O HIS A 23 -0.377 -5.630 3.283 1.00 0.00 O ATOM 312 CB HIS A 23 -0.888 -2.984 5.259 1.00 0.00 C ATOM 313 CG HIS A 23 -2.250 -3.015 5.882 1.00 0.00 C ATOM 314 ND1 HIS A 23 -3.407 -3.190 5.153 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.635 -2.894 7.174 1.00 0.00 C ATOM 316 CE1 HIS A 23 -4.446 -3.173 5.970 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.004 -2.995 7.202 1.00 0.00 N ATOM 0 H HIS A 23 1.398 -4.166 3.911 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.200 -4.727 6.311 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.278 -2.242 5.775 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.979 -2.657 4.223 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.454 -3.313 4.142 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.986 -2.746 8.025 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.480 -3.285 5.680 1.00 0.00 H new ATOM 325 N THR A 24 -2.023 -5.819 4.807 1.00 0.00 N ATOM 326 CA THR A 24 -2.791 -6.775 4.019 1.00 0.00 C ATOM 327 C THR A 24 -3.646 -6.066 2.975 1.00 0.00 C ATOM 328 O THR A 24 -4.023 -4.907 3.150 1.00 0.00 O ATOM 329 CB THR A 24 -3.703 -7.636 4.914 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.473 -6.796 5.781 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.882 -8.612 5.743 1.00 0.00 C ATOM 0 H THR A 24 -2.446 -5.575 5.703 1.00 0.00 H new ATOM 0 HA THR A 24 -2.071 -7.421 3.517 1.00 0.00 H new ATOM 0 HB THR A 24 -4.374 -8.205 4.270 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.051 -7.351 6.345 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.547 -9.209 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.320 -9.269 5.080 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.190 -8.058 6.377 1.00 0.00 H new ATOM 339 N TYR A 25 -3.948 -6.769 1.889 1.00 0.00 N ATOM 340 CA TYR A 25 -4.758 -6.205 0.815 1.00 0.00 C ATOM 341 C TYR A 25 -6.081 -6.952 0.681 1.00 0.00 C ATOM 342 O TYR A 25 -6.141 -8.169 0.854 1.00 0.00 O ATOM 343 CB TYR A 25 -3.994 -6.258 -0.509 1.00 0.00 C ATOM 344 CG TYR A 25 -2.752 -5.396 -0.526 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.841 -4.018 -0.685 1.00 0.00 C ATOM 346 CD2 TYR A 25 -1.490 -5.959 -0.383 1.00 0.00 C ATOM 347 CE1 TYR A 25 -1.709 -3.227 -0.702 1.00 0.00 C ATOM 348 CE2 TYR A 25 -0.352 -5.175 -0.398 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.467 -3.809 -0.558 1.00 0.00 C ATOM 350 OH TYR A 25 0.663 -3.024 -0.573 1.00 0.00 O ATOM 0 H TYR A 25 -3.645 -7.730 1.729 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.972 -5.165 1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.712 -7.291 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.657 -5.941 -1.314 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.812 -3.558 -0.797 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.397 -7.028 -0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.796 -2.158 -0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.622 -5.629 -0.285 1.00 0.00 H new ATOM 0 HH TYR A 25 1.287 -3.362 -1.249 1.00 0.00 H new ATOM 360 N GLY A 26 -7.142 -6.213 0.372 1.00 0.00 N ATOM 361 CA GLY A 26 -8.451 -6.820 0.219 1.00 0.00 C ATOM 362 C GLY A 26 -8.981 -6.709 -1.197 1.00 0.00 C ATOM 363 O GLY A 26 -10.183 -6.551 -1.406 1.00 0.00 O ATOM 0 H GLY A 26 -7.118 -5.204 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.396 -7.871 0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.152 -6.343 0.904 1.00 0.00 H new ATOM 367 N SER A 27 -8.080 -6.791 -2.171 1.00 0.00 N ATOM 368 CA SER A 27 -8.463 -6.693 -3.575 1.00 0.00 C ATOM 369 C SER A 27 -7.295 -7.067 -4.483 1.00 0.00 C ATOM 370 O SER A 27 -6.127 -6.958 -4.112 1.00 0.00 O ATOM 371 CB SER A 27 -8.941 -5.276 -3.898 1.00 0.00 C ATOM 372 OG SER A 27 -7.984 -4.311 -3.497 1.00 0.00 O ATOM 0 H SER A 27 -7.081 -6.925 -2.014 1.00 0.00 H new ATOM 0 HA SER A 27 -9.279 -7.393 -3.753 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.126 -5.186 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.888 -5.085 -3.394 1.00 0.00 H new ATOM 0 HG SER A 27 -8.312 -3.414 -3.716 1.00 0.00 H new ATOM 378 N PRO A 28 -7.618 -7.518 -5.705 1.00 0.00 N ATOM 379 CA PRO A 28 -6.611 -7.917 -6.693 1.00 0.00 C ATOM 380 C PRO A 28 -5.826 -6.727 -7.233 1.00 0.00 C ATOM 381 O PRO A 28 -6.350 -5.922 -8.003 1.00 0.00 O ATOM 382 CB PRO A 28 -7.443 -8.560 -7.806 1.00 0.00 C ATOM 383 CG PRO A 28 -8.789 -7.935 -7.682 1.00 0.00 C ATOM 384 CD PRO A 28 -8.991 -7.673 -6.215 1.00 0.00 C ATOM 0 HA PRO A 28 -5.860 -8.581 -6.265 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.007 -8.369 -8.787 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.496 -9.642 -7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.844 -7.009 -8.255 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.564 -8.596 -8.070 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.587 -6.776 -6.045 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.510 -8.498 -5.727 1.00 0.00 H new ATOM 392 N THR A 29 -4.565 -6.622 -6.825 1.00 0.00 N ATOM 393 CA THR A 29 -3.707 -5.530 -7.267 1.00 0.00 C ATOM 394 C THR A 29 -2.440 -6.060 -7.929 1.00 0.00 C ATOM 395 O THR A 29 -2.051 -7.208 -7.718 1.00 0.00 O ATOM 396 CB THR A 29 -3.315 -4.613 -6.094 1.00 0.00 C ATOM 397 OG1 THR A 29 -2.732 -3.403 -6.591 1.00 0.00 O ATOM 398 CG2 THR A 29 -2.332 -5.311 -5.166 1.00 0.00 C ATOM 0 H THR A 29 -4.115 -7.280 -6.189 1.00 0.00 H new ATOM 0 HA THR A 29 -4.279 -4.953 -7.993 1.00 0.00 H new ATOM 0 HB THR A 29 -4.217 -4.376 -5.530 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.167 -2.633 -6.169 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.070 -4.644 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.789 -6.216 -4.766 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.432 -5.574 -5.721 1.00 0.00 H new ATOM 406 N PHE A 30 -1.799 -5.215 -8.730 1.00 0.00 N ATOM 407 CA PHE A 30 -0.575 -5.599 -9.424 1.00 0.00 C ATOM 408 C PHE A 30 0.585 -4.695 -9.019 1.00 0.00 C ATOM 409 O PHE A 30 0.449 -3.472 -8.974 1.00 0.00 O ATOM 410 CB PHE A 30 -0.781 -5.536 -10.939 1.00 0.00 C ATOM 411 CG PHE A 30 -1.761 -6.551 -11.454 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.120 -6.279 -11.463 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.324 -7.777 -11.928 1.00 0.00 C ATOM 414 CE1 PHE A 30 -4.024 -7.211 -11.936 1.00 0.00 C ATOM 415 CE2 PHE A 30 -2.223 -8.713 -12.402 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.575 -8.430 -12.407 1.00 0.00 C ATOM 0 H PHE A 30 -2.107 -4.260 -8.915 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.331 -6.623 -9.140 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.128 -4.539 -11.209 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.178 -5.685 -11.434 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.477 -5.328 -11.096 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.268 -8.004 -11.927 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.080 -6.987 -11.938 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.869 -9.665 -12.768 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.279 -9.160 -12.778 1.00 0.00 H new ATOM 426 N CYS A 31 1.728 -5.306 -8.724 1.00 0.00 N ATOM 427 CA CYS A 31 2.913 -4.559 -8.321 1.00 0.00 C ATOM 428 C CYS A 31 3.110 -3.332 -9.207 1.00 0.00 C ATOM 429 O CYS A 31 2.575 -3.261 -10.314 1.00 0.00 O ATOM 430 CB CYS A 31 4.153 -5.454 -8.387 1.00 0.00 C ATOM 431 SG CYS A 31 5.669 -4.673 -7.748 1.00 0.00 S ATOM 0 H CYS A 31 1.858 -6.317 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 31 2.769 -4.224 -7.294 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.960 -6.365 -7.821 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.319 -5.751 -9.423 1.00 0.00 H new ATOM 0 HG CYS A 31 6.341 -5.538 -7.048 1.00 0.00 H new ATOM 436 N ASP A 32 3.882 -2.371 -8.713 1.00 0.00 N ATOM 437 CA ASP A 32 4.151 -1.147 -9.460 1.00 0.00 C ATOM 438 C ASP A 32 5.529 -1.201 -10.113 1.00 0.00 C ATOM 439 O ASP A 32 5.760 -0.582 -11.152 1.00 0.00 O ATOM 440 CB ASP A 32 4.058 0.069 -8.537 1.00 0.00 C ATOM 441 CG ASP A 32 4.026 1.376 -9.305 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.403 1.414 -10.386 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.625 2.362 -8.824 1.00 0.00 O ATOM 0 H ASP A 32 4.333 -2.415 -7.799 1.00 0.00 H new ATOM 0 HA ASP A 32 3.400 -1.056 -10.245 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.160 -0.011 -7.924 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.909 0.071 -7.856 1.00 0.00 H new ATOM 448 N HIS A 33 6.442 -1.945 -9.496 1.00 0.00 N ATOM 449 CA HIS A 33 7.797 -2.080 -10.018 1.00 0.00 C ATOM 450 C HIS A 33 7.838 -3.072 -11.176 1.00 0.00 C ATOM 451 O HIS A 33 8.067 -2.692 -12.325 1.00 0.00 O ATOM 452 CB HIS A 33 8.750 -2.533 -8.910 1.00 0.00 C ATOM 453 CG HIS A 33 10.173 -2.659 -9.359 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.838 -3.700 -9.911 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 11.088 -1.632 -9.259 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 12.129 -3.287 -10.133 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 12.253 -2.035 -9.731 1.00 0.00 N flip ATOM 0 H HIS A 33 6.268 -2.463 -8.635 1.00 0.00 H new ATOM 0 HA HIS A 33 8.116 -1.105 -10.387 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.699 -1.822 -8.085 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.413 -3.495 -8.523 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.883 -0.651 -8.857 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.915 -3.888 -10.566 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.104 -1.475 -9.777 1.00 0.00 H new ATOM 465 N CYS A 34 7.615 -4.345 -10.867 1.00 0.00 N ATOM 466 CA CYS A 34 7.627 -5.392 -11.881 1.00 0.00 C ATOM 467 C CYS A 34 6.289 -5.456 -12.613 1.00 0.00 C ATOM 468 O CYS A 34 6.240 -5.678 -13.822 1.00 0.00 O ATOM 469 CB CYS A 34 7.936 -6.747 -11.242 1.00 0.00 C ATOM 470 SG CYS A 34 6.766 -7.237 -9.934 1.00 0.00 S ATOM 0 H CYS A 34 7.424 -4.676 -9.921 1.00 0.00 H new ATOM 0 HA CYS A 34 8.406 -5.153 -12.605 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.937 -7.511 -12.019 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.942 -6.718 -10.823 1.00 0.00 H new ATOM 0 HG CYS A 34 6.556 -6.229 -9.140 1.00 0.00 H new ATOM 475 N GLY A 35 5.204 -5.259 -11.869 1.00 0.00 N ATOM 476 CA GLY A 35 3.881 -5.299 -12.464 1.00 0.00 C ATOM 477 C GLY A 35 3.311 -6.702 -12.518 1.00 0.00 C ATOM 478 O GLY A 35 3.126 -7.263 -13.598 1.00 0.00 O ATOM 0 H GLY A 35 5.218 -5.073 -10.866 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.209 -4.659 -11.892 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.928 -4.890 -13.473 1.00 0.00 H new ATOM 482 N SER A 36 3.033 -7.272 -11.350 1.00 0.00 N ATOM 483 CA SER A 36 2.486 -8.622 -11.268 1.00 0.00 C ATOM 484 C SER A 36 1.452 -8.722 -10.152 1.00 0.00 C ATOM 485 O SER A 36 1.538 -8.019 -9.144 1.00 0.00 O ATOM 486 CB SER A 36 3.608 -9.636 -11.033 1.00 0.00 C ATOM 487 OG SER A 36 3.982 -9.674 -9.667 1.00 0.00 O ATOM 0 H SER A 36 3.177 -6.820 -10.447 1.00 0.00 H new ATOM 0 HA SER A 36 1.995 -8.847 -12.215 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.281 -10.626 -11.351 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.473 -9.375 -11.643 1.00 0.00 H new ATOM 0 HG SER A 36 4.699 -10.330 -9.542 1.00 0.00 H new ATOM 493 N LEU A 37 0.474 -9.601 -10.338 1.00 0.00 N ATOM 494 CA LEU A 37 -0.579 -9.795 -9.347 1.00 0.00 C ATOM 495 C LEU A 37 0.014 -10.086 -7.972 1.00 0.00 C ATOM 496 O LEU A 37 0.823 -11.001 -7.814 1.00 0.00 O ATOM 497 CB LEU A 37 -1.500 -10.941 -9.770 1.00 0.00 C ATOM 498 CG LEU A 37 -2.938 -10.871 -9.255 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.957 -10.618 -7.755 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.716 -9.790 -9.990 1.00 0.00 C ATOM 0 H LEU A 37 0.388 -10.191 -11.166 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.159 -8.874 -9.285 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.527 -10.976 -10.859 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.059 -11.879 -9.432 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.419 -11.830 -9.447 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.989 -10.571 -7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.438 -11.428 -7.243 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.458 -9.673 -7.539 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.737 -9.755 -9.610 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.236 -8.824 -9.831 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.733 -10.015 -11.056 1.00 0.00 H new ATOM 512 N LEU A 38 -0.395 -9.303 -6.979 1.00 0.00 N ATOM 513 CA LEU A 38 0.094 -9.478 -5.616 1.00 0.00 C ATOM 514 C LEU A 38 -0.803 -10.430 -4.833 1.00 0.00 C ATOM 515 O LEU A 38 -1.948 -10.103 -4.518 1.00 0.00 O ATOM 516 CB LEU A 38 0.168 -8.126 -4.903 1.00 0.00 C ATOM 517 CG LEU A 38 1.173 -7.123 -5.469 1.00 0.00 C ATOM 518 CD1 LEU A 38 1.009 -5.767 -4.799 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.595 -7.636 -5.296 1.00 0.00 C ATOM 0 H LEU A 38 -1.064 -8.541 -7.093 1.00 0.00 H new ATOM 0 HA LEU A 38 1.093 -9.911 -5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.822 -7.671 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.412 -8.303 -3.856 1.00 0.00 H new ATOM 0 HG LEU A 38 0.978 -7.005 -6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.733 -5.066 -5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.000 -5.394 -4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.177 -5.868 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.296 -6.909 -5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.802 -7.784 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.707 -8.584 -5.823 1.00 0.00 H new ATOM 531 N TYR A 39 -0.276 -11.609 -4.520 1.00 0.00 N ATOM 532 CA TYR A 39 -1.030 -12.610 -3.774 1.00 0.00 C ATOM 533 C TYR A 39 -0.437 -12.812 -2.383 1.00 0.00 C ATOM 534 O TYR A 39 0.567 -12.196 -2.028 1.00 0.00 O ATOM 535 CB TYR A 39 -1.045 -13.938 -4.533 1.00 0.00 C ATOM 536 CG TYR A 39 0.265 -14.259 -5.217 1.00 0.00 C ATOM 537 CD1 TYR A 39 1.409 -14.531 -4.478 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.358 -14.291 -6.603 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.608 -14.825 -5.098 1.00 0.00 C ATOM 540 CE2 TYR A 39 1.552 -14.585 -7.232 1.00 0.00 C ATOM 541 CZ TYR A 39 2.674 -14.851 -6.476 1.00 0.00 C ATOM 542 OH TYR A 39 3.866 -15.144 -7.098 1.00 0.00 O ATOM 0 H TYR A 39 0.670 -11.895 -4.771 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.053 -12.251 -3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.289 -14.741 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.838 -13.911 -5.280 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.360 -14.512 -3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.518 -14.082 -7.199 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.488 -15.033 -4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.607 -14.606 -8.310 1.00 0.00 H new ATOM 0 HH TYR A 39 3.742 -15.122 -8.070 1.00 0.00 H new ATOM 552 N GLY A 40 -1.067 -13.683 -1.600 1.00 0.00 N ATOM 553 CA GLY A 40 -0.589 -13.953 -0.256 1.00 0.00 C ATOM 554 C GLY A 40 -1.664 -13.752 0.793 1.00 0.00 C ATOM 555 O GLY A 40 -2.545 -12.907 0.636 1.00 0.00 O ATOM 0 H GLY A 40 -1.899 -14.206 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.222 -14.978 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.256 -13.300 -0.036 1.00 0.00 H new ATOM 559 N LEU A 41 -1.593 -14.532 1.866 1.00 0.00 N ATOM 560 CA LEU A 41 -2.569 -14.437 2.946 1.00 0.00 C ATOM 561 C LEU A 41 -2.320 -13.197 3.798 1.00 0.00 C ATOM 562 O LEU A 41 -3.229 -12.399 4.031 1.00 0.00 O ATOM 563 CB LEU A 41 -2.514 -15.691 3.821 1.00 0.00 C ATOM 564 CG LEU A 41 -3.800 -16.045 4.569 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.124 -14.982 5.607 1.00 0.00 C ATOM 566 CD2 LEU A 41 -4.956 -16.209 3.593 1.00 0.00 C ATOM 0 H LEU A 41 -0.870 -15.237 2.011 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.560 -14.355 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.239 -16.537 3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.715 -15.565 4.552 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.648 -16.993 5.085 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.042 -15.251 6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.306 -14.912 6.324 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.256 -14.019 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.863 -16.461 4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.108 -15.277 3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.726 -17.007 2.887 1.00 0.00 H new ATOM 578 N ILE A 42 -1.084 -13.040 4.259 1.00 0.00 N ATOM 579 CA ILE A 42 -0.715 -11.895 5.082 1.00 0.00 C ATOM 580 C ILE A 42 0.548 -11.223 4.554 1.00 0.00 C ATOM 581 O ILE A 42 1.407 -11.872 3.957 1.00 0.00 O ATOM 582 CB ILE A 42 -0.489 -12.306 6.549 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.187 -11.075 7.406 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.643 -13.317 6.648 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.285 -11.334 8.893 1.00 0.00 C ATOM 0 H ILE A 42 -0.321 -13.692 4.076 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.546 -11.191 5.034 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.400 -12.772 6.924 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.816 -10.718 7.173 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.880 -10.277 7.138 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.790 -13.597 7.691 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.391 -14.204 6.066 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.560 -12.876 6.258 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.058 -10.417 9.438 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.295 -11.662 9.139 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.427 -12.109 9.175 1.00 0.00 H new ATOM 597 N HIS A 43 0.655 -9.917 4.780 1.00 0.00 N ATOM 598 CA HIS A 43 1.815 -9.156 4.329 1.00 0.00 C ATOM 599 C HIS A 43 2.159 -9.497 2.883 1.00 0.00 C ATOM 600 O HIS A 43 3.316 -9.760 2.557 1.00 0.00 O ATOM 601 CB HIS A 43 3.017 -9.436 5.232 1.00 0.00 C ATOM 602 CG HIS A 43 2.719 -9.281 6.691 1.00 0.00 C ATOM 603 ND1 HIS A 43 3.297 -10.069 7.665 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.900 -8.422 7.342 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.844 -9.702 8.851 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.995 -8.704 8.682 1.00 0.00 N ATOM 0 H HIS A 43 -0.047 -9.364 5.272 1.00 0.00 H new ATOM 0 HA HIS A 43 1.568 -8.096 4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.371 -10.450 5.048 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.829 -8.761 4.962 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.286 -7.657 6.891 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.121 -10.143 9.797 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.492 -8.221 9.426 1.00 0.00 H new ATOM 614 N GLN A 44 1.147 -9.490 2.021 1.00 0.00 N ATOM 615 CA GLN A 44 1.344 -9.800 0.610 1.00 0.00 C ATOM 616 C GLN A 44 2.363 -8.855 -0.018 1.00 0.00 C ATOM 617 O GLN A 44 3.272 -9.287 -0.726 1.00 0.00 O ATOM 618 CB GLN A 44 0.016 -9.709 -0.144 1.00 0.00 C ATOM 619 CG GLN A 44 -1.085 -10.568 0.458 1.00 0.00 C ATOM 620 CD GLN A 44 -2.403 -10.428 -0.278 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.431 -10.269 -1.499 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.503 -10.488 0.462 1.00 0.00 N ATOM 0 H GLN A 44 0.183 -9.273 2.275 1.00 0.00 H new ATOM 0 HA GLN A 44 1.726 -10.818 0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.313 -8.670 -0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.174 -10.009 -1.180 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.774 -11.613 0.443 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.226 -10.292 1.503 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.432 -10.621 1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.419 -10.401 0.022 1.00 0.00 H new ATOM 631 N GLY A 45 2.206 -7.561 0.247 1.00 0.00 N ATOM 632 CA GLY A 45 3.120 -6.576 -0.300 1.00 0.00 C ATOM 633 C GLY A 45 3.246 -5.349 0.582 1.00 0.00 C ATOM 634 O GLY A 45 2.863 -5.375 1.751 1.00 0.00 O ATOM 0 H GLY A 45 1.462 -7.178 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.103 -7.029 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.775 -6.275 -1.289 1.00 0.00 H new ATOM 638 N MET A 46 3.785 -4.272 0.021 1.00 0.00 N ATOM 639 CA MET A 46 3.961 -3.030 0.765 1.00 0.00 C ATOM 640 C MET A 46 3.322 -1.858 0.027 1.00 0.00 C ATOM 641 O MET A 46 3.537 -1.675 -1.172 1.00 0.00 O ATOM 642 CB MET A 46 5.448 -2.754 0.994 1.00 0.00 C ATOM 643 CG MET A 46 6.262 -4.005 1.278 1.00 0.00 C ATOM 644 SD MET A 46 7.788 -3.654 2.171 1.00 0.00 S ATOM 645 CE MET A 46 7.142 -3.207 3.781 1.00 0.00 C ATOM 0 H MET A 46 4.107 -4.234 -0.946 1.00 0.00 H new ATOM 0 HA MET A 46 3.467 -3.141 1.730 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.856 -2.257 0.114 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.556 -2.063 1.830 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.658 -4.702 1.859 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.502 -4.499 0.336 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.443 -2.188 4.023 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.054 -3.271 3.767 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.536 -3.890 4.534 1.00 0.00 H new ATOM 655 N LYS A 47 2.535 -1.068 0.749 1.00 0.00 N ATOM 656 CA LYS A 47 1.864 0.087 0.163 1.00 0.00 C ATOM 657 C LYS A 47 2.405 1.386 0.752 1.00 0.00 C ATOM 658 O LYS A 47 2.489 1.539 1.970 1.00 0.00 O ATOM 659 CB LYS A 47 0.354 -0.002 0.395 1.00 0.00 C ATOM 660 CG LYS A 47 -0.414 1.195 -0.137 1.00 0.00 C ATOM 661 CD LYS A 47 -0.774 1.019 -1.603 1.00 0.00 C ATOM 662 CE LYS A 47 -2.146 0.383 -1.768 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.229 -0.446 -3.002 1.00 0.00 N ATOM 0 H LYS A 47 2.346 -1.206 1.742 1.00 0.00 H new ATOM 0 HA LYS A 47 2.060 0.085 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.025 -0.907 -0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.164 -0.099 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.323 1.334 0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.185 2.097 -0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.759 1.988 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.023 0.398 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.366 -0.237 -0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.906 1.163 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.223 -0.680 -3.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.834 0.085 -3.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.687 -1.324 -2.868 1.00 0.00 H new ATOM 677 N CYS A 48 2.768 2.319 -0.121 1.00 0.00 N ATOM 678 CA CYS A 48 3.300 3.606 0.311 1.00 0.00 C ATOM 679 C CYS A 48 2.188 4.497 0.860 1.00 0.00 C ATOM 680 O CYS A 48 1.004 4.210 0.683 1.00 0.00 O ATOM 681 CB CYS A 48 4.003 4.308 -0.852 1.00 0.00 C ATOM 682 SG CYS A 48 5.356 5.417 -0.342 1.00 0.00 S ATOM 0 H CYS A 48 2.703 2.208 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 48 4.023 3.424 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.402 3.554 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.267 4.884 -1.413 1.00 0.00 H new ATOM 0 HG CYS A 48 6.386 5.227 -1.112 1.00 0.00 H new ATOM 687 N ASP A 49 2.579 5.577 1.527 1.00 0.00 N ATOM 688 CA ASP A 49 1.617 6.511 2.101 1.00 0.00 C ATOM 689 C ASP A 49 1.655 7.849 1.370 1.00 0.00 C ATOM 690 O ASP A 49 0.692 8.615 1.402 1.00 0.00 O ATOM 691 CB ASP A 49 1.902 6.720 3.589 1.00 0.00 C ATOM 692 CG ASP A 49 0.914 7.668 4.240 1.00 0.00 C ATOM 693 OD1 ASP A 49 -0.301 7.517 3.995 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.356 8.560 4.994 1.00 0.00 O ATOM 0 H ASP A 49 3.555 5.828 1.684 1.00 0.00 H new ATOM 0 HA ASP A 49 0.621 6.084 1.987 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.869 5.758 4.101 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.912 7.112 3.711 1.00 0.00 H new ATOM 699 N THR A 50 2.776 8.125 0.710 1.00 0.00 N ATOM 700 CA THR A 50 2.942 9.372 -0.027 1.00 0.00 C ATOM 701 C THR A 50 2.569 9.196 -1.494 1.00 0.00 C ATOM 702 O THR A 50 1.955 10.075 -2.099 1.00 0.00 O ATOM 703 CB THR A 50 4.389 9.890 0.064 1.00 0.00 C ATOM 704 OG1 THR A 50 4.643 10.823 -0.992 1.00 0.00 O ATOM 705 CG2 THR A 50 5.382 8.741 -0.018 1.00 0.00 C ATOM 0 H THR A 50 3.582 7.502 0.671 1.00 0.00 H new ATOM 0 HA THR A 50 2.274 10.101 0.431 1.00 0.00 H new ATOM 0 HB THR A 50 4.513 10.388 1.026 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.565 11.149 -0.926 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.397 9.132 0.048 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.205 8.048 0.805 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.256 8.218 -0.966 1.00 0.00 H new ATOM 713 N CYS A 51 2.943 8.054 -2.063 1.00 0.00 N ATOM 714 CA CYS A 51 2.647 7.762 -3.460 1.00 0.00 C ATOM 715 C CYS A 51 1.671 6.595 -3.577 1.00 0.00 C ATOM 716 O CYS A 51 1.139 6.323 -4.654 1.00 0.00 O ATOM 717 CB CYS A 51 3.936 7.441 -4.219 1.00 0.00 C ATOM 718 SG CYS A 51 4.662 5.824 -3.800 1.00 0.00 S ATOM 0 H CYS A 51 3.452 7.316 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 51 2.184 8.645 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.731 7.469 -5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.670 8.221 -4.014 1.00 0.00 H new ATOM 0 HG CYS A 51 5.038 5.827 -2.556 1.00 0.00 H new ATOM 723 N ASP A 52 1.440 5.911 -2.463 1.00 0.00 N ATOM 724 CA ASP A 52 0.526 4.774 -2.439 1.00 0.00 C ATOM 725 C ASP A 52 0.958 3.709 -3.442 1.00 0.00 C ATOM 726 O ASP A 52 0.124 3.087 -4.099 1.00 0.00 O ATOM 727 CB ASP A 52 -0.900 5.232 -2.746 1.00 0.00 C ATOM 728 CG ASP A 52 -1.945 4.356 -2.084 1.00 0.00 C ATOM 729 OD1 ASP A 52 -2.331 4.657 -0.934 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.378 3.369 -2.715 1.00 0.00 O ATOM 0 H ASP A 52 1.873 6.123 -1.564 1.00 0.00 H new ATOM 0 HA ASP A 52 0.552 4.339 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.028 6.261 -2.411 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.056 5.226 -3.825 1.00 0.00 H new ATOM 735 N MET A 53 2.267 3.505 -3.554 1.00 0.00 N ATOM 736 CA MET A 53 2.809 2.515 -4.477 1.00 0.00 C ATOM 737 C MET A 53 2.744 1.116 -3.874 1.00 0.00 C ATOM 738 O MET A 53 3.005 0.929 -2.686 1.00 0.00 O ATOM 739 CB MET A 53 4.255 2.861 -4.838 1.00 0.00 C ATOM 740 CG MET A 53 5.061 1.668 -5.327 1.00 0.00 C ATOM 741 SD MET A 53 6.833 1.998 -5.371 1.00 0.00 S ATOM 742 CE MET A 53 7.090 2.237 -7.127 1.00 0.00 C ATOM 0 H MET A 53 2.971 4.012 -3.017 1.00 0.00 H new ATOM 0 HA MET A 53 2.203 2.529 -5.383 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.254 3.630 -5.611 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.747 3.288 -3.964 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.870 0.814 -4.676 1.00 0.00 H new ATOM 0 HG3 MET A 53 4.722 1.390 -6.325 1.00 0.00 H new ATOM 0 HE1 MET A 53 8.157 2.327 -7.330 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.688 1.384 -7.673 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.582 3.146 -7.449 1.00 0.00 H new ATOM 752 N ASN A 54 2.392 0.136 -4.700 1.00 0.00 N ATOM 753 CA ASN A 54 2.291 -1.247 -4.246 1.00 0.00 C ATOM 754 C ASN A 54 3.413 -2.096 -4.837 1.00 0.00 C ATOM 755 O ASN A 54 3.416 -2.396 -6.031 1.00 0.00 O ATOM 756 CB ASN A 54 0.933 -1.835 -4.633 1.00 0.00 C ATOM 757 CG ASN A 54 0.403 -1.260 -5.933 1.00 0.00 C ATOM 758 OD1 ASN A 54 1.169 -0.788 -6.773 1.00 0.00 O ATOM 759 ND2 ASN A 54 -0.913 -1.298 -6.103 1.00 0.00 N ATOM 0 H ASN A 54 2.172 0.273 -5.686 1.00 0.00 H new ATOM 0 HA ASN A 54 2.386 -1.255 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.022 -2.917 -4.727 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.216 -1.643 -3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.328 -0.926 -6.957 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.509 -1.699 -5.379 1.00 0.00 H new ATOM 766 N VAL A 55 4.364 -2.482 -3.992 1.00 0.00 N ATOM 767 CA VAL A 55 5.490 -3.298 -4.429 1.00 0.00 C ATOM 768 C VAL A 55 5.764 -4.429 -3.444 1.00 0.00 C ATOM 769 O VAL A 55 5.507 -4.300 -2.247 1.00 0.00 O ATOM 770 CB VAL A 55 6.767 -2.452 -4.591 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.667 -1.564 -5.821 1.00 0.00 C ATOM 772 CG2 VAL A 55 7.016 -1.621 -3.341 1.00 0.00 C ATOM 0 H VAL A 55 4.377 -2.242 -3.001 1.00 0.00 H new ATOM 0 HA VAL A 55 5.218 -3.721 -5.396 1.00 0.00 H new ATOM 0 HB VAL A 55 7.614 -3.125 -4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.578 -0.974 -5.919 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.539 -2.184 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.812 -0.896 -5.719 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.922 -1.029 -3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.169 -0.956 -3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.135 -2.282 -2.483 1.00 0.00 H new ATOM 782 N HIS A 56 6.287 -5.539 -3.957 1.00 0.00 N ATOM 783 CA HIS A 56 6.597 -6.694 -3.122 1.00 0.00 C ATOM 784 C HIS A 56 7.604 -6.325 -2.036 1.00 0.00 C ATOM 785 O HIS A 56 8.476 -5.481 -2.244 1.00 0.00 O ATOM 786 CB HIS A 56 7.148 -7.835 -3.977 1.00 0.00 C ATOM 787 CG HIS A 56 6.211 -8.280 -5.058 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.324 -7.868 -6.369 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.141 -9.107 -5.016 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.362 -8.421 -7.086 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.631 -9.179 -6.289 1.00 0.00 N ATOM 0 H HIS A 56 6.505 -5.663 -4.946 1.00 0.00 H new ATOM 0 HA HIS A 56 5.675 -7.022 -2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 56 8.087 -7.518 -4.430 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.375 -8.684 -3.332 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.759 -9.616 -4.143 1.00 0.00 H new ATOM 0 HE1 HIS A 56 5.201 -8.278 -8.144 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.820 -9.728 -6.573 1.00 0.00 H new ATOM 799 N LYS A 57 7.476 -6.961 -0.877 1.00 0.00 N ATOM 800 CA LYS A 57 8.374 -6.701 0.242 1.00 0.00 C ATOM 801 C LYS A 57 9.829 -6.700 -0.216 1.00 0.00 C ATOM 802 O LYS A 57 10.675 -6.031 0.377 1.00 0.00 O ATOM 803 CB LYS A 57 8.175 -7.751 1.338 1.00 0.00 C ATOM 804 CG LYS A 57 8.683 -7.313 2.700 1.00 0.00 C ATOM 805 CD LYS A 57 8.805 -8.489 3.655 1.00 0.00 C ATOM 806 CE LYS A 57 7.540 -8.670 4.481 1.00 0.00 C ATOM 807 NZ LYS A 57 6.555 -9.555 3.800 1.00 0.00 N ATOM 0 H LYS A 57 6.759 -7.661 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 57 8.137 -5.716 0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.114 -7.987 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.686 -8.669 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.654 -6.831 2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.005 -6.571 3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.005 -9.399 3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.655 -8.333 4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.798 -9.093 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.086 -7.697 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.832 -9.859 4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.101 -9.035 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.044 -10.390 3.419 1.00 0.00 H new ATOM 821 N GLN A 58 10.112 -7.452 -1.275 1.00 0.00 N ATOM 822 CA GLN A 58 11.464 -7.536 -1.813 1.00 0.00 C ATOM 823 C GLN A 58 11.670 -6.518 -2.931 1.00 0.00 C ATOM 824 O GLN A 58 12.773 -6.007 -3.123 1.00 0.00 O ATOM 825 CB GLN A 58 11.742 -8.947 -2.334 1.00 0.00 C ATOM 826 CG GLN A 58 10.751 -9.412 -3.389 1.00 0.00 C ATOM 827 CD GLN A 58 11.183 -10.696 -4.069 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.576 -11.659 -3.410 1.00 0.00 O ATOM 829 NE2 GLN A 58 11.112 -10.717 -5.395 1.00 0.00 N ATOM 0 H GLN A 58 9.423 -8.012 -1.777 1.00 0.00 H new ATOM 0 HA GLN A 58 12.163 -7.310 -1.008 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.748 -8.979 -2.753 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.723 -9.645 -1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.776 -9.561 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.631 -8.630 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.780 -9.896 -5.901 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.389 -11.554 -5.907 1.00 0.00 H new ATOM 838 N CYS A 59 10.601 -6.230 -3.665 1.00 0.00 N ATOM 839 CA CYS A 59 10.663 -5.274 -4.765 1.00 0.00 C ATOM 840 C CYS A 59 11.058 -3.889 -4.260 1.00 0.00 C ATOM 841 O CYS A 59 11.748 -3.138 -4.950 1.00 0.00 O ATOM 842 CB CYS A 59 9.314 -5.202 -5.482 1.00 0.00 C ATOM 843 SG CYS A 59 9.185 -6.295 -6.934 1.00 0.00 S ATOM 0 H CYS A 59 9.681 -6.645 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 59 11.423 -5.615 -5.468 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.525 -5.459 -4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.137 -4.174 -5.797 1.00 0.00 H new ATOM 0 HG CYS A 59 8.092 -6.994 -6.855 1.00 0.00 H new ATOM 848 N VAL A 60 10.616 -3.558 -3.051 1.00 0.00 N ATOM 849 CA VAL A 60 10.924 -2.264 -2.453 1.00 0.00 C ATOM 850 C VAL A 60 12.395 -1.909 -2.637 1.00 0.00 C ATOM 851 O VAL A 60 12.745 -0.742 -2.814 1.00 0.00 O ATOM 852 CB VAL A 60 10.587 -2.247 -0.950 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.095 -2.446 -0.734 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.387 -3.311 -0.213 1.00 0.00 C ATOM 0 H VAL A 60 10.044 -4.167 -2.467 1.00 0.00 H new ATOM 0 HA VAL A 60 10.309 -1.524 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 60 10.861 -1.273 -0.545 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.877 -2.431 0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.546 -1.644 -1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.792 -3.405 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 60 11.137 -3.285 0.848 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.146 -4.294 -0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.452 -3.118 -0.339 1.00 0.00 H new ATOM 864 N ILE A 61 13.252 -2.924 -2.595 1.00 0.00 N ATOM 865 CA ILE A 61 14.686 -2.719 -2.759 1.00 0.00 C ATOM 866 C ILE A 61 15.009 -2.186 -4.151 1.00 0.00 C ATOM 867 O ILE A 61 15.924 -1.381 -4.322 1.00 0.00 O ATOM 868 CB ILE A 61 15.471 -4.022 -2.526 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.915 -3.709 -2.127 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.437 -4.892 -3.773 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.537 -4.761 -1.235 1.00 0.00 C ATOM 0 H ILE A 61 12.978 -3.896 -2.449 1.00 0.00 H new ATOM 0 HA ILE A 61 14.987 -1.985 -2.012 1.00 0.00 H new ATOM 0 HB ILE A 61 15.000 -4.571 -1.711 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.518 -3.606 -3.029 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.941 -2.748 -1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.997 -5.810 -3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.404 -5.139 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.886 -4.352 -4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.560 -4.474 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.957 -4.848 -0.316 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.543 -5.720 -1.753 1.00 0.00 H new ATOM 883 N ASN A 62 14.250 -2.640 -5.143 1.00 0.00 N ATOM 884 CA ASN A 62 14.455 -2.208 -6.521 1.00 0.00 C ATOM 885 C ASN A 62 14.078 -0.739 -6.693 1.00 0.00 C ATOM 886 O ASN A 62 14.816 0.035 -7.302 1.00 0.00 O ATOM 887 CB ASN A 62 13.630 -3.072 -7.477 1.00 0.00 C ATOM 888 CG ASN A 62 13.579 -4.525 -7.044 1.00 0.00 C ATOM 889 OD1 ASN A 62 14.668 -5.005 -6.455 1.00 0.00 O flip ATOM 890 ND2 ASN A 62 12.573 -5.207 -7.238 1.00 0.00 N flip ATOM 0 H ASN A 62 13.488 -3.306 -5.019 1.00 0.00 H new ATOM 0 HA ASN A 62 15.513 -2.324 -6.758 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.616 -2.677 -7.536 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.055 -3.009 -8.479 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.759 -4.796 -7.695 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.554 -6.183 -6.942 1.00 0.00 H new ATOM 897 N VAL A 63 12.925 -0.363 -6.150 1.00 0.00 N ATOM 898 CA VAL A 63 12.450 1.013 -6.241 1.00 0.00 C ATOM 899 C VAL A 63 13.517 1.995 -5.767 1.00 0.00 C ATOM 900 O VAL A 63 14.218 1.760 -4.782 1.00 0.00 O ATOM 901 CB VAL A 63 11.171 1.221 -5.409 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.709 2.669 -5.492 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.074 0.276 -5.875 1.00 0.00 C ATOM 0 H VAL A 63 12.302 -0.992 -5.642 1.00 0.00 H new ATOM 0 HA VAL A 63 12.226 1.202 -7.291 1.00 0.00 H new ATOM 0 HB VAL A 63 11.396 0.996 -4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.804 2.797 -4.898 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.491 3.323 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.500 2.925 -6.531 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.177 0.436 -5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.849 0.469 -6.924 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.408 -0.755 -5.759 1.00 0.00 H new ATOM 913 N PRO A 64 13.643 3.122 -6.482 1.00 0.00 N ATOM 914 CA PRO A 64 14.621 4.163 -6.153 1.00 0.00 C ATOM 915 C PRO A 64 14.270 4.903 -4.867 1.00 0.00 C ATOM 916 O PRO A 64 13.099 5.164 -4.591 1.00 0.00 O ATOM 917 CB PRO A 64 14.548 5.111 -7.353 1.00 0.00 C ATOM 918 CG PRO A 64 13.181 4.912 -7.910 1.00 0.00 C ATOM 919 CD PRO A 64 12.841 3.467 -7.668 1.00 0.00 C ATOM 0 HA PRO A 64 15.614 3.749 -5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.705 6.146 -7.050 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.315 4.875 -8.091 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.461 5.569 -7.422 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.155 5.146 -8.974 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.775 3.330 -7.486 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.101 2.844 -8.524 1.00 0.00 H new ATOM 927 N SER A 65 15.290 5.239 -4.085 1.00 0.00 N ATOM 928 CA SER A 65 15.088 5.947 -2.827 1.00 0.00 C ATOM 929 C SER A 65 14.014 7.021 -2.973 1.00 0.00 C ATOM 930 O SER A 65 13.066 7.079 -2.189 1.00 0.00 O ATOM 931 CB SER A 65 16.398 6.582 -2.357 1.00 0.00 C ATOM 932 OG SER A 65 17.229 6.910 -3.458 1.00 0.00 O ATOM 0 H SER A 65 16.265 5.032 -4.301 1.00 0.00 H new ATOM 0 HA SER A 65 14.755 5.224 -2.083 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.183 7.481 -1.779 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.922 5.894 -1.694 1.00 0.00 H new ATOM 0 HG SER A 65 18.059 7.316 -3.132 1.00 0.00 H new ATOM 938 N LEU A 66 14.169 7.869 -3.983 1.00 0.00 N ATOM 939 CA LEU A 66 13.214 8.942 -4.235 1.00 0.00 C ATOM 940 C LEU A 66 11.790 8.398 -4.306 1.00 0.00 C ATOM 941 O LEU A 66 11.581 7.201 -4.503 1.00 0.00 O ATOM 942 CB LEU A 66 13.561 9.666 -5.537 1.00 0.00 C ATOM 943 CG LEU A 66 14.123 8.795 -6.660 1.00 0.00 C ATOM 944 CD1 LEU A 66 13.736 9.359 -8.019 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.636 8.679 -6.540 1.00 0.00 C ATOM 0 H LEU A 66 14.947 7.834 -4.641 1.00 0.00 H new ATOM 0 HA LEU A 66 13.273 9.649 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.662 10.162 -5.904 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.287 10.447 -5.312 1.00 0.00 H new ATOM 0 HG LEU A 66 13.694 7.797 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.145 8.725 -8.806 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.650 9.388 -8.105 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.135 10.368 -8.121 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.018 8.055 -7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 66 16.083 9.671 -6.605 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.891 8.228 -5.581 1.00 0.00 H new ATOM 957 N CYS A 67 10.814 9.286 -4.147 1.00 0.00 N ATOM 958 CA CYS A 67 9.410 8.896 -4.195 1.00 0.00 C ATOM 959 C CYS A 67 8.524 10.096 -4.516 1.00 0.00 C ATOM 960 O CYS A 67 8.860 11.234 -4.193 1.00 0.00 O ATOM 961 CB CYS A 67 8.986 8.276 -2.863 1.00 0.00 C ATOM 962 SG CYS A 67 7.185 8.073 -2.678 1.00 0.00 S ATOM 0 H CYS A 67 10.970 10.281 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 67 9.290 8.156 -4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.463 7.302 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.356 8.900 -2.050 1.00 0.00 H new ATOM 0 HG CYS A 67 6.938 6.997 -1.992 1.00 0.00 H new