USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=18 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 31 CYS SG : rot 147:sc= -0.669 USER MOD Set 1.2: A 33 HIS : no HD1:sc= -2.26 K(o=-10,f=-8.7) USER MOD Set 1.3: A 34 CYS SG : rot -61:sc= -1.38 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -5.64! C(o=-10!,f=-9.7!) USER MOD Set 1.5: A 59 CYS SG : rot 134:sc= -0.207 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -6.05! C(o=-13!,f=-14!) USER MOD Set 2.2: A 48 CYS SG : rot 136:sc= -2.59! USER MOD Set 2.3: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 51 CYS SG : rot -64:sc= -0.481 USER MOD Set 2.5: A 67 CYS SG : rot 89:sc= -3.49! USER MOD Set 3.1: A 24 THR OG1 : rot 158:sc= 0.704 USER MOD Set 3.2: A 44 GLN : amide:sc= -0.418 K(o=0.29,f=1.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= -0.0958 (180deg=-0.553) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.081) USER MOD Single : A 25 TYR OH : rot -139:sc= -0.092 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 160:sc= 0.0341 USER MOD Single : A 36 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= -1.17 X(o=-1.2,f=-1.5) USER MOD Single : A 46 MET CE :methyl 150:sc= -0.215 (180deg=-0.968) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.933 K(o=-0.93,f=-0.084) USER MOD Single : A 57 LYS NZ :NH3+ 157:sc= -0.0974 (180deg=-0.72) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.096 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 11.789 12.388 0.881 1.00 0.00 N ATOM 176 CA SER A 16 11.678 11.704 -0.402 1.00 0.00 C ATOM 177 C SER A 16 11.559 10.196 -0.206 1.00 0.00 C ATOM 178 O SER A 16 10.880 9.510 -0.971 1.00 0.00 O ATOM 179 CB SER A 16 12.891 12.021 -1.279 1.00 0.00 C ATOM 180 OG SER A 16 14.060 11.393 -0.779 1.00 0.00 O ATOM 0 HA SER A 16 10.776 12.060 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.703 11.687 -2.299 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.043 13.100 -1.319 1.00 0.00 H new ATOM 0 HG SER A 16 14.821 11.610 -1.358 1.00 0.00 H new ATOM 186 N LYS A 17 12.223 9.685 0.825 1.00 0.00 N ATOM 187 CA LYS A 17 12.192 8.259 1.125 1.00 0.00 C ATOM 188 C LYS A 17 10.770 7.714 1.032 1.00 0.00 C ATOM 189 O LYS A 17 9.802 8.428 1.295 1.00 0.00 O ATOM 190 CB LYS A 17 12.758 7.998 2.523 1.00 0.00 C ATOM 191 CG LYS A 17 14.248 7.701 2.530 1.00 0.00 C ATOM 192 CD LYS A 17 15.038 8.794 1.830 1.00 0.00 C ATOM 193 CE LYS A 17 16.460 8.881 2.362 1.00 0.00 C ATOM 194 NZ LYS A 17 16.494 9.315 3.786 1.00 0.00 N ATOM 0 H LYS A 17 12.790 10.238 1.468 1.00 0.00 H new ATOM 0 HA LYS A 17 12.809 7.745 0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.566 8.868 3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.226 7.158 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.595 7.602 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.432 6.746 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.061 8.598 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.537 9.752 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.943 7.909 2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.033 9.582 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.404 9.778 3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.718 9.985 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.384 8.486 4.404 1.00 0.00 H new ATOM 208 N HIS A 18 10.651 6.444 0.656 1.00 0.00 N ATOM 209 CA HIS A 18 9.347 5.803 0.530 1.00 0.00 C ATOM 210 C HIS A 18 8.851 5.311 1.886 1.00 0.00 C ATOM 211 O HIS A 18 9.609 4.732 2.664 1.00 0.00 O ATOM 212 CB HIS A 18 9.423 4.635 -0.454 1.00 0.00 C ATOM 213 CG HIS A 18 9.218 5.040 -1.881 1.00 0.00 C ATOM 214 ND1 HIS A 18 7.978 5.330 -2.411 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.104 5.204 -2.891 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.111 5.654 -3.685 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.391 5.585 -4.001 1.00 0.00 N ATOM 0 H HIS A 18 11.442 5.839 0.433 1.00 0.00 H new ATOM 0 HA HIS A 18 8.641 6.542 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.396 4.152 -0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.671 3.893 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.173 5.062 -2.834 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.309 5.929 -4.354 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.786 5.783 -4.920 1.00 0.00 H new ATOM 225 N LYS A 19 7.573 5.545 2.164 1.00 0.00 N ATOM 226 CA LYS A 19 6.974 5.126 3.425 1.00 0.00 C ATOM 227 C LYS A 19 6.271 3.781 3.273 1.00 0.00 C ATOM 228 O LYS A 19 5.167 3.585 3.781 1.00 0.00 O ATOM 229 CB LYS A 19 5.979 6.180 3.916 1.00 0.00 C ATOM 230 CG LYS A 19 6.641 7.430 4.470 1.00 0.00 C ATOM 231 CD LYS A 19 5.613 8.451 4.926 1.00 0.00 C ATOM 232 CE LYS A 19 4.973 9.164 3.745 1.00 0.00 C ATOM 233 NZ LYS A 19 3.759 9.926 4.149 1.00 0.00 N ATOM 0 H LYS A 19 6.931 6.023 1.532 1.00 0.00 H new ATOM 0 HA LYS A 19 7.772 5.018 4.159 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.324 6.461 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.348 5.740 4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.284 7.161 5.308 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.281 7.873 3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.841 7.954 5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.090 9.182 5.579 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.696 9.845 3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.706 8.434 2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.352 10.398 3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.058 9.273 4.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.018 10.640 4.859 1.00 0.00 H new ATOM 247 N PHE A 20 6.918 2.856 2.571 1.00 0.00 N ATOM 248 CA PHE A 20 6.355 1.529 2.352 1.00 0.00 C ATOM 249 C PHE A 20 6.122 0.812 3.679 1.00 0.00 C ATOM 250 O PHE A 20 7.057 0.586 4.448 1.00 0.00 O ATOM 251 CB PHE A 20 7.284 0.697 1.466 1.00 0.00 C ATOM 252 CG PHE A 20 7.333 1.169 0.041 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.168 1.476 -0.642 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.546 1.304 -0.617 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.209 1.910 -1.954 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.594 1.739 -1.928 1.00 0.00 C ATOM 257 CZ PHE A 20 7.424 2.041 -2.597 1.00 0.00 C ATOM 0 H PHE A 20 7.833 3.001 2.144 1.00 0.00 H new ATOM 0 HA PHE A 20 5.395 1.647 1.849 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.290 0.722 1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.957 -0.343 1.485 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.215 1.375 -0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.464 1.067 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.293 2.146 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.545 1.843 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.459 2.379 -3.622 1.00 0.00 H new ATOM 267 N LYS A 21 4.869 0.456 3.941 1.00 0.00 N ATOM 268 CA LYS A 21 4.511 -0.236 5.173 1.00 0.00 C ATOM 269 C LYS A 21 3.928 -1.614 4.874 1.00 0.00 C ATOM 270 O LYS A 21 3.014 -1.747 4.060 1.00 0.00 O ATOM 271 CB LYS A 21 3.504 0.592 5.974 1.00 0.00 C ATOM 272 CG LYS A 21 3.648 0.437 7.478 1.00 0.00 C ATOM 273 CD LYS A 21 2.977 -0.832 7.974 1.00 0.00 C ATOM 274 CE LYS A 21 1.467 -0.669 8.056 1.00 0.00 C ATOM 275 NZ LYS A 21 0.848 -1.680 8.957 1.00 0.00 N ATOM 0 H LYS A 21 4.084 0.636 3.315 1.00 0.00 H new ATOM 0 HA LYS A 21 5.418 -0.365 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.622 1.644 5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.495 0.302 5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.705 0.418 7.743 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.209 1.301 7.977 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.219 -1.658 7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.370 -1.092 8.957 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.229 0.332 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.037 -0.760 7.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.181 -1.535 8.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.053 -2.635 8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.239 -1.577 9.915 1.00 0.00 H new ATOM 289 N ILE A 22 4.462 -2.634 5.537 1.00 0.00 N ATOM 290 CA ILE A 22 3.992 -4.000 5.343 1.00 0.00 C ATOM 291 C ILE A 22 2.516 -4.130 5.703 1.00 0.00 C ATOM 292 O ILE A 22 2.163 -4.290 6.872 1.00 0.00 O ATOM 293 CB ILE A 22 4.805 -5.000 6.186 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.301 -6.425 5.953 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.723 -4.638 7.662 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.628 -6.965 4.579 1.00 0.00 C ATOM 0 H ILE A 22 5.220 -2.540 6.213 1.00 0.00 H new ATOM 0 HA ILE A 22 4.128 -4.233 4.287 1.00 0.00 H new ATOM 0 HB ILE A 22 5.849 -4.949 5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.735 -7.083 6.706 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.221 -6.447 6.095 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.303 -5.354 8.245 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.125 -3.636 7.814 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.683 -4.664 7.986 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.240 -7.979 4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.171 -6.330 3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.709 -6.975 4.440 1.00 0.00 H new ATOM 308 N HIS A 23 1.657 -4.062 4.691 1.00 0.00 N ATOM 309 CA HIS A 23 0.218 -4.174 4.900 1.00 0.00 C ATOM 310 C HIS A 23 -0.409 -5.110 3.871 1.00 0.00 C ATOM 311 O HIS A 23 0.170 -5.366 2.814 1.00 0.00 O ATOM 312 CB HIS A 23 -0.439 -2.796 4.821 1.00 0.00 C ATOM 313 CG HIS A 23 -1.785 -2.736 5.475 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.863 -2.078 4.921 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.226 -3.259 6.644 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.907 -2.197 5.721 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.547 -2.910 6.773 1.00 0.00 N ATOM 0 H HIS A 23 1.933 -3.930 3.718 1.00 0.00 H new ATOM 0 HA HIS A 23 0.051 -4.591 5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.217 -2.062 5.290 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.540 -2.510 3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.646 -3.842 7.344 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.888 -1.782 5.545 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.153 -3.161 7.555 1.00 0.00 H new ATOM 325 N THR A 24 -1.595 -5.620 4.187 1.00 0.00 N ATOM 326 CA THR A 24 -2.300 -6.528 3.292 1.00 0.00 C ATOM 327 C THR A 24 -3.393 -5.800 2.518 1.00 0.00 C ATOM 328 O THR A 24 -3.991 -4.847 3.017 1.00 0.00 O ATOM 329 CB THR A 24 -2.930 -7.702 4.065 1.00 0.00 C ATOM 330 OG1 THR A 24 -3.660 -8.545 3.166 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.857 -7.195 5.159 1.00 0.00 C ATOM 0 H THR A 24 -2.088 -5.419 5.057 1.00 0.00 H new ATOM 0 HA THR A 24 -1.561 -6.918 2.592 1.00 0.00 H new ATOM 0 HB THR A 24 -2.127 -8.275 4.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.751 -9.439 3.557 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.290 -8.042 5.691 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.292 -6.578 5.858 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.655 -6.601 4.713 1.00 0.00 H new ATOM 339 N TYR A 25 -3.648 -6.254 1.296 1.00 0.00 N ATOM 340 CA TYR A 25 -4.668 -5.644 0.451 1.00 0.00 C ATOM 341 C TYR A 25 -5.961 -6.454 0.487 1.00 0.00 C ATOM 342 O TYR A 25 -5.940 -7.669 0.679 1.00 0.00 O ATOM 343 CB TYR A 25 -4.166 -5.527 -0.989 1.00 0.00 C ATOM 344 CG TYR A 25 -2.765 -4.969 -1.097 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.661 -5.734 -0.740 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.545 -3.676 -1.557 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.379 -5.227 -0.837 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.267 -3.162 -1.659 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.187 -3.941 -1.297 1.00 0.00 C ATOM 350 OH TYR A 25 1.087 -3.433 -1.396 1.00 0.00 O ATOM 0 H TYR A 25 -3.162 -7.042 0.868 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.874 -4.646 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.193 -6.512 -1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.847 -4.889 -1.552 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.807 -6.742 -0.381 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.388 -3.063 -1.840 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.468 -5.835 -0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.114 -2.156 -2.020 1.00 0.00 H new ATOM 0 HH TYR A 25 1.091 -2.500 -1.097 1.00 0.00 H new ATOM 360 N GLY A 26 -7.086 -5.771 0.299 1.00 0.00 N ATOM 361 CA GLY A 26 -8.372 -6.442 0.312 1.00 0.00 C ATOM 362 C GLY A 26 -8.843 -6.821 -1.078 1.00 0.00 C ATOM 363 O GLY A 26 -9.881 -7.463 -1.236 1.00 0.00 O ATOM 0 H GLY A 26 -7.129 -4.765 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.304 -7.340 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.113 -5.792 0.778 1.00 0.00 H new ATOM 367 N SER A 27 -8.078 -6.421 -2.089 1.00 0.00 N ATOM 368 CA SER A 27 -8.426 -6.718 -3.474 1.00 0.00 C ATOM 369 C SER A 27 -7.185 -7.103 -4.275 1.00 0.00 C ATOM 370 O SER A 27 -6.050 -6.877 -3.856 1.00 0.00 O ATOM 371 CB SER A 27 -9.110 -5.512 -4.120 1.00 0.00 C ATOM 372 OG SER A 27 -10.520 -5.621 -4.037 1.00 0.00 O ATOM 0 H SER A 27 -7.214 -5.891 -1.975 1.00 0.00 H new ATOM 0 HA SER A 27 -9.116 -7.562 -3.477 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.783 -4.597 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.809 -5.436 -5.165 1.00 0.00 H new ATOM 0 HG SER A 27 -10.934 -4.837 -4.455 1.00 0.00 H new ATOM 378 N PRO A 28 -7.406 -7.700 -5.455 1.00 0.00 N ATOM 379 CA PRO A 28 -6.319 -8.130 -6.341 1.00 0.00 C ATOM 380 C PRO A 28 -5.580 -6.951 -6.964 1.00 0.00 C ATOM 381 O PRO A 28 -6.083 -6.303 -7.883 1.00 0.00 O ATOM 382 CB PRO A 28 -7.041 -8.940 -7.421 1.00 0.00 C ATOM 383 CG PRO A 28 -8.429 -8.400 -7.435 1.00 0.00 C ATOM 384 CD PRO A 28 -8.733 -8.002 -6.017 1.00 0.00 C ATOM 0 HA PRO A 28 -5.555 -8.694 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.560 -8.822 -8.392 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.033 -10.005 -7.189 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.508 -7.545 -8.106 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.136 -9.150 -7.790 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.393 -7.136 -5.976 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.227 -8.806 -5.471 1.00 0.00 H new ATOM 392 N THR A 29 -4.380 -6.677 -6.459 1.00 0.00 N ATOM 393 CA THR A 29 -3.571 -5.576 -6.966 1.00 0.00 C ATOM 394 C THR A 29 -2.348 -6.091 -7.716 1.00 0.00 C ATOM 395 O THR A 29 -1.869 -7.195 -7.456 1.00 0.00 O ATOM 396 CB THR A 29 -3.108 -4.648 -5.827 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.975 -4.791 -4.696 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.094 -3.197 -6.282 1.00 0.00 C ATOM 0 H THR A 29 -3.948 -7.203 -5.699 1.00 0.00 H new ATOM 0 HA THR A 29 -4.202 -5.011 -7.652 1.00 0.00 H new ATOM 0 HB THR A 29 -2.094 -4.933 -5.546 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.517 -4.471 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.764 -2.561 -5.460 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.411 -3.086 -7.124 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.098 -2.902 -6.588 1.00 0.00 H new ATOM 406 N PHE A 30 -1.848 -5.286 -8.647 1.00 0.00 N ATOM 407 CA PHE A 30 -0.680 -5.662 -9.435 1.00 0.00 C ATOM 408 C PHE A 30 0.486 -4.716 -9.164 1.00 0.00 C ATOM 409 O PHE A 30 0.347 -3.496 -9.262 1.00 0.00 O ATOM 410 CB PHE A 30 -1.021 -5.655 -10.926 1.00 0.00 C ATOM 411 CG PHE A 30 -1.510 -6.981 -11.435 1.00 0.00 C ATOM 412 CD1 PHE A 30 -2.751 -7.468 -11.057 1.00 0.00 C ATOM 413 CD2 PHE A 30 -0.730 -7.741 -12.292 1.00 0.00 C ATOM 414 CE1 PHE A 30 -3.203 -8.688 -11.523 1.00 0.00 C ATOM 415 CE2 PHE A 30 -1.177 -8.961 -12.761 1.00 0.00 C ATOM 416 CZ PHE A 30 -2.416 -9.435 -12.378 1.00 0.00 C ATOM 0 H PHE A 30 -2.233 -4.369 -8.874 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.384 -6.669 -9.142 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.784 -4.899 -11.113 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.137 -5.361 -11.492 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.372 -6.888 -10.391 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.239 -7.375 -12.597 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.171 -9.057 -11.219 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.558 -9.544 -13.427 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.769 -10.387 -12.746 1.00 0.00 H new ATOM 426 N CYS A 31 1.636 -5.286 -8.822 1.00 0.00 N ATOM 427 CA CYS A 31 2.828 -4.496 -8.536 1.00 0.00 C ATOM 428 C CYS A 31 3.028 -3.412 -9.591 1.00 0.00 C ATOM 429 O CYS A 31 2.524 -3.519 -10.709 1.00 0.00 O ATOM 430 CB CYS A 31 4.062 -5.398 -8.476 1.00 0.00 C ATOM 431 SG CYS A 31 5.550 -4.580 -7.817 1.00 0.00 S ATOM 0 H CYS A 31 1.768 -6.294 -8.736 1.00 0.00 H new ATOM 0 HA CYS A 31 2.691 -4.015 -7.567 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.834 -6.267 -7.858 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.278 -5.768 -9.478 1.00 0.00 H new ATOM 0 HG CYS A 31 6.271 -5.447 -7.170 1.00 0.00 H new ATOM 436 N ASP A 32 3.766 -2.369 -9.227 1.00 0.00 N ATOM 437 CA ASP A 32 4.034 -1.266 -10.142 1.00 0.00 C ATOM 438 C ASP A 32 5.463 -1.334 -10.672 1.00 0.00 C ATOM 439 O ASP A 32 5.774 -0.775 -11.724 1.00 0.00 O ATOM 440 CB ASP A 32 3.801 0.074 -9.441 1.00 0.00 C ATOM 441 CG ASP A 32 3.460 1.185 -10.415 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.397 1.787 -10.979 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.256 1.451 -10.613 1.00 0.00 O ATOM 0 H ASP A 32 4.189 -2.264 -8.305 1.00 0.00 H new ATOM 0 HA ASP A 32 3.348 -1.351 -10.985 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.992 -0.033 -8.719 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.695 0.348 -8.880 1.00 0.00 H new ATOM 448 N HIS A 33 6.330 -2.023 -9.935 1.00 0.00 N ATOM 449 CA HIS A 33 7.727 -2.164 -10.331 1.00 0.00 C ATOM 450 C HIS A 33 7.892 -3.289 -11.348 1.00 0.00 C ATOM 451 O HIS A 33 8.310 -3.057 -12.483 1.00 0.00 O ATOM 452 CB HIS A 33 8.601 -2.436 -9.106 1.00 0.00 C ATOM 453 CG HIS A 33 10.039 -2.684 -9.440 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.036 -1.760 -9.209 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.647 -3.761 -9.990 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.195 -2.257 -9.603 1.00 0.00 C ATOM 457 NE2 HIS A 33 11.986 -3.471 -10.081 1.00 0.00 N ATOM 0 H HIS A 33 6.090 -2.492 -9.062 1.00 0.00 H new ATOM 0 HA HIS A 33 8.044 -1.230 -10.794 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.536 -1.586 -8.427 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.206 -3.301 -8.573 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.168 -4.678 -10.300 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.150 -1.756 -9.544 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.703 -4.092 -10.457 1.00 0.00 H new ATOM 465 N CYS A 34 7.562 -4.508 -10.935 1.00 0.00 N ATOM 466 CA CYS A 34 7.675 -5.669 -11.809 1.00 0.00 C ATOM 467 C CYS A 34 6.437 -5.809 -12.690 1.00 0.00 C ATOM 468 O CYS A 34 6.542 -6.006 -13.899 1.00 0.00 O ATOM 469 CB CYS A 34 7.870 -6.940 -10.980 1.00 0.00 C ATOM 470 SG CYS A 34 6.467 -7.340 -9.889 1.00 0.00 S ATOM 0 H CYS A 34 7.214 -4.717 -9.999 1.00 0.00 H new ATOM 0 HA CYS A 34 8.543 -5.525 -12.452 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.042 -7.778 -11.655 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.769 -6.830 -10.373 1.00 0.00 H new ATOM 0 HG CYS A 34 6.284 -6.370 -9.043 1.00 0.00 H new ATOM 475 N GLY A 35 5.263 -5.706 -12.073 1.00 0.00 N ATOM 476 CA GLY A 35 4.022 -5.823 -12.816 1.00 0.00 C ATOM 477 C GLY A 35 3.380 -7.187 -12.660 1.00 0.00 C ATOM 478 O GLY A 35 3.043 -7.838 -13.649 1.00 0.00 O ATOM 0 H GLY A 35 5.150 -5.544 -11.072 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.326 -5.056 -12.477 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.215 -5.634 -13.872 1.00 0.00 H new ATOM 482 N SER A 36 3.212 -7.622 -11.415 1.00 0.00 N ATOM 483 CA SER A 36 2.611 -8.921 -11.134 1.00 0.00 C ATOM 484 C SER A 36 1.689 -8.841 -9.921 1.00 0.00 C ATOM 485 O SER A 36 1.996 -8.170 -8.935 1.00 0.00 O ATOM 486 CB SER A 36 3.700 -9.968 -10.893 1.00 0.00 C ATOM 487 OG SER A 36 4.074 -10.602 -12.104 1.00 0.00 O ATOM 0 H SER A 36 3.483 -7.094 -10.585 1.00 0.00 H new ATOM 0 HA SER A 36 2.019 -9.216 -12.000 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.572 -9.494 -10.443 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.341 -10.714 -10.184 1.00 0.00 H new ATOM 0 HG SER A 36 4.772 -11.265 -11.924 1.00 0.00 H new ATOM 493 N LEU A 37 0.556 -9.531 -10.001 1.00 0.00 N ATOM 494 CA LEU A 37 -0.413 -9.539 -8.911 1.00 0.00 C ATOM 495 C LEU A 37 0.244 -9.963 -7.602 1.00 0.00 C ATOM 496 O LEU A 37 1.150 -10.797 -7.590 1.00 0.00 O ATOM 497 CB LEU A 37 -1.573 -10.481 -9.241 1.00 0.00 C ATOM 498 CG LEU A 37 -2.714 -10.522 -8.224 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.799 -9.524 -8.599 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.291 -11.926 -8.126 1.00 0.00 C ATOM 0 H LEU A 37 0.286 -10.092 -10.809 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.798 -8.526 -8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.985 -10.193 -10.208 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.175 -11.490 -9.352 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.315 -10.245 -7.248 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.603 -9.567 -7.864 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.378 -8.519 -8.618 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.195 -9.770 -9.584 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.102 -11.936 -7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.674 -12.231 -9.100 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.511 -12.619 -7.810 1.00 0.00 H new ATOM 512 N LEU A 38 -0.218 -9.383 -6.499 1.00 0.00 N ATOM 513 CA LEU A 38 0.323 -9.702 -5.183 1.00 0.00 C ATOM 514 C LEU A 38 -0.535 -10.749 -4.480 1.00 0.00 C ATOM 515 O LEU A 38 -1.635 -10.453 -4.011 1.00 0.00 O ATOM 516 CB LEU A 38 0.409 -8.438 -4.325 1.00 0.00 C ATOM 517 CG LEU A 38 1.170 -7.262 -4.939 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.736 -5.953 -4.297 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.671 -7.460 -4.788 1.00 0.00 C ATOM 0 H LEU A 38 -0.966 -8.690 -6.491 1.00 0.00 H new ATOM 0 HA LEU A 38 1.324 -10.111 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.604 -8.109 -4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.883 -8.697 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 38 0.935 -7.218 -6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.288 -5.127 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.332 -5.806 -4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.941 -5.987 -3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.196 -6.614 -5.231 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.924 -7.531 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.970 -8.378 -5.295 1.00 0.00 H new ATOM 531 N TYR A 39 -0.025 -11.974 -4.409 1.00 0.00 N ATOM 532 CA TYR A 39 -0.745 -13.065 -3.763 1.00 0.00 C ATOM 533 C TYR A 39 -0.398 -13.145 -2.280 1.00 0.00 C ATOM 534 O TYR A 39 0.640 -12.646 -1.846 1.00 0.00 O ATOM 535 CB TYR A 39 -0.418 -14.394 -4.447 1.00 0.00 C ATOM 536 CG TYR A 39 -1.189 -14.621 -5.728 1.00 0.00 C ATOM 537 CD1 TYR A 39 -2.476 -15.144 -5.704 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.629 -14.315 -6.962 1.00 0.00 C ATOM 539 CE1 TYR A 39 -3.183 -15.354 -6.872 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.330 -14.520 -8.135 1.00 0.00 C ATOM 541 CZ TYR A 39 -2.606 -15.040 -8.084 1.00 0.00 C ATOM 542 OH TYR A 39 -3.307 -15.248 -9.250 1.00 0.00 O ATOM 0 H TYR A 39 0.884 -12.236 -4.791 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.813 -12.868 -3.857 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.650 -14.428 -4.664 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.629 -15.210 -3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.931 -15.390 -4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.371 -13.910 -7.005 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.182 -15.762 -6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.881 -14.274 -9.086 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.759 -14.974 -10.015 1.00 0.00 H new ATOM 552 N GLY A 40 -1.275 -13.777 -1.506 1.00 0.00 N ATOM 553 CA GLY A 40 -1.044 -13.912 -0.080 1.00 0.00 C ATOM 554 C GLY A 40 -2.199 -13.383 0.747 1.00 0.00 C ATOM 555 O GLY A 40 -2.859 -12.418 0.359 1.00 0.00 O ATOM 0 H GLY A 40 -2.141 -14.198 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.880 -14.962 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.133 -13.377 0.190 1.00 0.00 H new ATOM 559 N LEU A 41 -2.446 -14.016 1.888 1.00 0.00 N ATOM 560 CA LEU A 41 -3.532 -13.605 2.772 1.00 0.00 C ATOM 561 C LEU A 41 -3.190 -12.299 3.483 1.00 0.00 C ATOM 562 O LEU A 41 -3.960 -11.339 3.443 1.00 0.00 O ATOM 563 CB LEU A 41 -3.820 -14.699 3.801 1.00 0.00 C ATOM 564 CG LEU A 41 -5.270 -14.810 4.274 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.587 -16.236 4.695 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.533 -13.843 5.420 1.00 0.00 C ATOM 0 H LEU A 41 -1.909 -14.816 2.223 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.422 -13.444 2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.523 -15.658 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.187 -14.527 4.671 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.924 -14.545 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.623 -16.295 5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.439 -16.907 3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.926 -16.530 5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.570 -13.936 5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.870 -14.077 6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.348 -12.823 5.085 1.00 0.00 H new ATOM 578 N ILE A 42 -2.030 -12.271 4.131 1.00 0.00 N ATOM 579 CA ILE A 42 -1.585 -11.082 4.847 1.00 0.00 C ATOM 580 C ILE A 42 -0.123 -10.772 4.544 1.00 0.00 C ATOM 581 O ILE A 42 0.652 -11.663 4.196 1.00 0.00 O ATOM 582 CB ILE A 42 -1.758 -11.244 6.369 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.609 -9.891 7.068 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.748 -12.243 6.914 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.894 -9.944 8.553 1.00 0.00 C ATOM 0 H ILE A 42 -1.382 -13.058 4.175 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.208 -10.256 4.504 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.760 -11.626 6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.595 -9.521 6.914 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.285 -9.174 6.602 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.883 -12.346 7.991 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.898 -13.210 6.435 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.262 -11.889 6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.769 -8.950 8.983 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.917 -10.284 8.715 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.201 -10.636 9.032 1.00 0.00 H new ATOM 597 N HIS A 43 0.247 -9.502 4.679 1.00 0.00 N ATOM 598 CA HIS A 43 1.618 -9.075 4.421 1.00 0.00 C ATOM 599 C HIS A 43 2.053 -9.466 3.012 1.00 0.00 C ATOM 600 O HIS A 43 3.207 -9.831 2.789 1.00 0.00 O ATOM 601 CB HIS A 43 2.568 -9.687 5.450 1.00 0.00 C ATOM 602 CG HIS A 43 2.117 -9.501 6.867 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.087 -10.527 7.787 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.679 -8.399 7.519 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.648 -10.064 8.944 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.394 -8.775 8.808 1.00 0.00 N ATOM 0 H HIS A 43 -0.382 -8.752 4.965 1.00 0.00 H new ATOM 0 HA HIS A 43 1.656 -7.989 4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.672 -10.753 5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.556 -9.242 5.330 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.573 -7.408 7.103 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.519 -10.641 9.847 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.043 -8.159 9.542 1.00 0.00 H new ATOM 614 N GLN A 44 1.122 -9.389 2.067 1.00 0.00 N ATOM 615 CA GLN A 44 1.411 -9.737 0.681 1.00 0.00 C ATOM 616 C GLN A 44 2.571 -8.906 0.141 1.00 0.00 C ATOM 617 O GLN A 44 3.457 -9.425 -0.537 1.00 0.00 O ATOM 618 CB GLN A 44 0.170 -9.527 -0.189 1.00 0.00 C ATOM 619 CG GLN A 44 -1.057 -10.271 0.313 1.00 0.00 C ATOM 620 CD GLN A 44 -2.350 -9.696 -0.230 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.494 -9.491 -1.435 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.301 -9.433 0.659 1.00 0.00 N ATOM 0 H GLN A 44 0.162 -9.089 2.236 1.00 0.00 H new ATOM 0 HA GLN A 44 1.695 -10.789 0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.055 -8.461 -0.235 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.390 -9.851 -1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.983 -11.321 0.028 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.078 -10.237 1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.139 -9.618 1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.193 -9.046 0.352 1.00 0.00 H new ATOM 631 N GLY A 45 2.558 -7.612 0.446 1.00 0.00 N ATOM 632 CA GLY A 45 3.614 -6.730 -0.017 1.00 0.00 C ATOM 633 C GLY A 45 3.745 -5.485 0.837 1.00 0.00 C ATOM 634 O GLY A 45 3.620 -5.547 2.060 1.00 0.00 O ATOM 0 H GLY A 45 1.835 -7.159 1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.561 -7.270 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.415 -6.440 -1.049 1.00 0.00 H new ATOM 638 N MET A 46 4.000 -4.351 0.193 1.00 0.00 N ATOM 639 CA MET A 46 4.149 -3.086 0.902 1.00 0.00 C ATOM 640 C MET A 46 3.387 -1.972 0.193 1.00 0.00 C ATOM 641 O MET A 46 3.286 -1.957 -1.034 1.00 0.00 O ATOM 642 CB MET A 46 5.629 -2.713 1.018 1.00 0.00 C ATOM 643 CG MET A 46 6.545 -3.912 1.197 1.00 0.00 C ATOM 644 SD MET A 46 8.056 -3.505 2.093 1.00 0.00 S ATOM 645 CE MET A 46 7.393 -3.098 3.707 1.00 0.00 C ATOM 0 H MET A 46 4.108 -4.282 -0.819 1.00 0.00 H new ATOM 0 HA MET A 46 3.732 -3.208 1.902 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.929 -2.167 0.123 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.760 -2.037 1.863 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.010 -4.696 1.732 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.805 -4.315 0.218 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.128 -3.341 4.474 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.164 -2.033 3.748 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.483 -3.672 3.882 1.00 0.00 H new ATOM 655 N LYS A 47 2.849 -1.039 0.972 1.00 0.00 N ATOM 656 CA LYS A 47 2.096 0.080 0.420 1.00 0.00 C ATOM 657 C LYS A 47 2.586 1.404 0.997 1.00 0.00 C ATOM 658 O LYS A 47 2.696 1.560 2.214 1.00 0.00 O ATOM 659 CB LYS A 47 0.603 -0.092 0.707 1.00 0.00 C ATOM 660 CG LYS A 47 -0.227 1.134 0.369 1.00 0.00 C ATOM 661 CD LYS A 47 -0.732 1.088 -1.064 1.00 0.00 C ATOM 662 CE LYS A 47 -2.091 0.411 -1.154 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.743 0.649 -2.472 1.00 0.00 N ATOM 0 H LYS A 47 2.921 -1.036 1.989 1.00 0.00 H new ATOM 0 HA LYS A 47 2.253 0.094 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.228 -0.942 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.470 -0.331 1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.074 1.201 1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.373 2.032 0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.802 2.102 -1.459 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.015 0.552 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.974 -0.661 -0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.736 0.783 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.667 0.171 -2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.878 1.671 -2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.140 0.271 -3.231 1.00 0.00 H new ATOM 677 N CYS A 48 2.879 2.356 0.117 1.00 0.00 N ATOM 678 CA CYS A 48 3.356 3.667 0.539 1.00 0.00 C ATOM 679 C CYS A 48 2.221 4.494 1.134 1.00 0.00 C ATOM 680 O CYS A 48 1.047 4.244 0.858 1.00 0.00 O ATOM 681 CB CYS A 48 3.978 4.411 -0.645 1.00 0.00 C ATOM 682 SG CYS A 48 5.178 5.696 -0.168 1.00 0.00 S ATOM 0 H CYS A 48 2.794 2.243 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 48 4.115 3.520 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.474 3.689 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.182 4.872 -1.230 1.00 0.00 H new ATOM 0 HG CYS A 48 6.222 5.622 -0.939 1.00 0.00 H new ATOM 687 N ASP A 49 2.578 5.479 1.950 1.00 0.00 N ATOM 688 CA ASP A 49 1.590 6.344 2.583 1.00 0.00 C ATOM 689 C ASP A 49 1.540 7.705 1.896 1.00 0.00 C ATOM 690 O ASP A 49 0.760 8.579 2.279 1.00 0.00 O ATOM 691 CB ASP A 49 1.912 6.521 4.068 1.00 0.00 C ATOM 692 CG ASP A 49 1.452 5.342 4.904 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.348 4.228 4.351 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.195 5.535 6.111 1.00 0.00 O ATOM 0 H ASP A 49 3.545 5.699 2.189 1.00 0.00 H new ATOM 0 HA ASP A 49 0.613 5.871 2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.987 6.652 4.191 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.436 7.430 4.434 1.00 0.00 H new ATOM 699 N THR A 50 2.377 7.880 0.878 1.00 0.00 N ATOM 700 CA THR A 50 2.430 9.135 0.139 1.00 0.00 C ATOM 701 C THR A 50 2.054 8.928 -1.324 1.00 0.00 C ATOM 702 O THR A 50 1.332 9.735 -1.911 1.00 0.00 O ATOM 703 CB THR A 50 3.830 9.772 0.212 1.00 0.00 C ATOM 704 OG1 THR A 50 3.958 10.790 -0.787 1.00 0.00 O ATOM 705 CG2 THR A 50 4.913 8.722 0.015 1.00 0.00 C ATOM 0 H THR A 50 3.028 7.168 0.547 1.00 0.00 H new ATOM 0 HA THR A 50 1.709 9.806 0.605 1.00 0.00 H new ATOM 0 HB THR A 50 3.952 10.216 1.200 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.851 11.191 -0.733 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.893 9.195 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.831 7.964 0.794 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.792 8.253 -0.961 1.00 0.00 H new ATOM 713 N CYS A 51 2.547 7.841 -1.908 1.00 0.00 N ATOM 714 CA CYS A 51 2.263 7.526 -3.303 1.00 0.00 C ATOM 715 C CYS A 51 1.429 6.253 -3.415 1.00 0.00 C ATOM 716 O CYS A 51 1.173 5.761 -4.514 1.00 0.00 O ATOM 717 CB CYS A 51 3.567 7.366 -4.087 1.00 0.00 C ATOM 718 SG CYS A 51 4.514 5.870 -3.657 1.00 0.00 S ATOM 0 H CYS A 51 3.146 7.163 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 51 1.691 8.352 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.338 7.344 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.193 8.242 -3.913 1.00 0.00 H new ATOM 0 HG CYS A 51 4.898 5.941 -2.417 1.00 0.00 H new ATOM 723 N ASP A 52 1.009 5.726 -2.270 1.00 0.00 N ATOM 724 CA ASP A 52 0.203 4.511 -2.239 1.00 0.00 C ATOM 725 C ASP A 52 0.580 3.578 -3.386 1.00 0.00 C ATOM 726 O ASP A 52 -0.279 3.138 -4.148 1.00 0.00 O ATOM 727 CB ASP A 52 -1.284 4.858 -2.315 1.00 0.00 C ATOM 728 CG ASP A 52 -1.694 5.880 -1.273 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.874 5.492 -0.100 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.836 7.068 -1.631 1.00 0.00 O ATOM 0 H ASP A 52 1.213 6.121 -1.352 1.00 0.00 H new ATOM 0 HA ASP A 52 0.401 3.998 -1.298 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.514 5.244 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.873 3.951 -2.181 1.00 0.00 H new ATOM 735 N MET A 53 1.871 3.284 -3.503 1.00 0.00 N ATOM 736 CA MET A 53 2.361 2.404 -4.557 1.00 0.00 C ATOM 737 C MET A 53 2.584 0.991 -4.027 1.00 0.00 C ATOM 738 O MET A 53 3.502 0.749 -3.245 1.00 0.00 O ATOM 739 CB MET A 53 3.664 2.952 -5.144 1.00 0.00 C ATOM 740 CG MET A 53 3.994 2.392 -6.518 1.00 0.00 C ATOM 741 SD MET A 53 5.388 3.234 -7.293 1.00 0.00 S ATOM 742 CE MET A 53 6.735 2.142 -6.844 1.00 0.00 C ATOM 0 H MET A 53 2.596 3.642 -2.881 1.00 0.00 H new ATOM 0 HA MET A 53 1.605 2.364 -5.342 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.595 4.038 -5.210 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.484 2.726 -4.462 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.220 1.329 -6.429 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.119 2.479 -7.162 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.669 2.529 -7.252 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.810 2.084 -5.758 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.547 1.147 -7.248 1.00 0.00 H new ATOM 752 N ASN A 54 1.737 0.062 -4.457 1.00 0.00 N ATOM 753 CA ASN A 54 1.841 -1.327 -4.025 1.00 0.00 C ATOM 754 C ASN A 54 2.986 -2.036 -4.742 1.00 0.00 C ATOM 755 O ASN A 54 3.078 -2.004 -5.969 1.00 0.00 O ATOM 756 CB ASN A 54 0.526 -2.065 -4.286 1.00 0.00 C ATOM 757 CG ASN A 54 0.151 -2.076 -5.755 1.00 0.00 C ATOM 758 OD1 ASN A 54 0.432 -3.036 -6.472 1.00 0.00 O ATOM 759 ND2 ASN A 54 -0.487 -1.004 -6.211 1.00 0.00 N ATOM 0 H ASN A 54 0.971 0.246 -5.105 1.00 0.00 H new ATOM 0 HA ASN A 54 2.047 -1.333 -2.955 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.611 -3.091 -3.928 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.272 -1.593 -3.714 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.764 -0.954 -7.191 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.700 -0.231 -5.581 1.00 0.00 H new ATOM 766 N VAL A 55 3.856 -2.676 -3.968 1.00 0.00 N ATOM 767 CA VAL A 55 4.994 -3.394 -4.529 1.00 0.00 C ATOM 768 C VAL A 55 5.402 -4.561 -3.636 1.00 0.00 C ATOM 769 O VAL A 55 5.058 -4.602 -2.454 1.00 0.00 O ATOM 770 CB VAL A 55 6.206 -2.463 -4.722 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.936 -1.459 -5.833 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.545 -1.753 -3.421 1.00 0.00 C ATOM 0 H VAL A 55 3.795 -2.712 -2.950 1.00 0.00 H new ATOM 0 HA VAL A 55 4.679 -3.775 -5.500 1.00 0.00 H new ATOM 0 HB VAL A 55 7.065 -3.068 -5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.803 -0.810 -5.955 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.746 -1.991 -6.766 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.065 -0.857 -5.575 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.404 -1.100 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.690 -1.159 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.784 -2.491 -2.655 1.00 0.00 H new ATOM 782 N HIS A 56 6.137 -5.509 -4.209 1.00 0.00 N ATOM 783 CA HIS A 56 6.593 -6.677 -3.464 1.00 0.00 C ATOM 784 C HIS A 56 7.666 -6.291 -2.450 1.00 0.00 C ATOM 785 O HIS A 56 8.413 -5.334 -2.655 1.00 0.00 O ATOM 786 CB HIS A 56 7.138 -7.738 -4.422 1.00 0.00 C ATOM 787 CG HIS A 56 6.107 -8.281 -5.362 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.934 -7.806 -6.645 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.194 -9.267 -5.201 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.958 -8.475 -7.232 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.492 -9.368 -6.377 1.00 0.00 N ATOM 0 H HIS A 56 6.429 -5.491 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 56 5.740 -7.088 -2.924 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.955 -7.308 -5.001 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.557 -8.560 -3.841 1.00 0.00 H new ATOM 0 HD2 HIS A 56 5.045 -9.863 -4.313 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.602 -8.319 -8.239 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.734 -10.025 -6.561 1.00 0.00 H new ATOM 799 N LYS A 57 7.736 -7.041 -1.356 1.00 0.00 N ATOM 800 CA LYS A 57 8.717 -6.778 -0.309 1.00 0.00 C ATOM 801 C LYS A 57 10.133 -6.785 -0.877 1.00 0.00 C ATOM 802 O LYS A 57 11.014 -6.088 -0.376 1.00 0.00 O ATOM 803 CB LYS A 57 8.597 -7.821 0.804 1.00 0.00 C ATOM 804 CG LYS A 57 7.642 -7.418 1.915 1.00 0.00 C ATOM 805 CD LYS A 57 8.365 -6.687 3.034 1.00 0.00 C ATOM 806 CE LYS A 57 8.873 -7.654 4.093 1.00 0.00 C ATOM 807 NZ LYS A 57 10.228 -8.176 3.761 1.00 0.00 N ATOM 0 H LYS A 57 7.125 -7.836 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 57 8.515 -5.790 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.262 -8.764 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.584 -7.999 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.858 -6.779 1.508 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.153 -8.306 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.203 -6.125 2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.691 -5.964 3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.904 -7.151 5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.176 -8.487 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.699 -8.497 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.140 -8.974 3.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.792 -7.422 3.320 1.00 0.00 H new ATOM 821 N GLN A 58 10.342 -7.577 -1.923 1.00 0.00 N ATOM 822 CA GLN A 58 11.651 -7.673 -2.558 1.00 0.00 C ATOM 823 C GLN A 58 11.780 -6.666 -3.696 1.00 0.00 C ATOM 824 O GLN A 58 12.864 -6.467 -4.244 1.00 0.00 O ATOM 825 CB GLN A 58 11.881 -9.090 -3.088 1.00 0.00 C ATOM 826 CG GLN A 58 10.986 -9.454 -4.261 1.00 0.00 C ATOM 827 CD GLN A 58 11.407 -10.743 -4.939 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.136 -11.837 -4.442 1.00 0.00 O ATOM 829 NE2 GLN A 58 12.075 -10.621 -6.080 1.00 0.00 N ATOM 0 H GLN A 58 9.622 -8.161 -2.349 1.00 0.00 H new ATOM 0 HA GLN A 58 12.408 -7.445 -1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.923 -9.190 -3.392 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.715 -9.803 -2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.958 -9.551 -3.912 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.001 -8.643 -4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 58 12.278 -9.695 -6.456 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.385 -11.454 -6.581 1.00 0.00 H new ATOM 838 N CYS A 59 10.666 -6.032 -4.047 1.00 0.00 N ATOM 839 CA CYS A 59 10.653 -5.045 -5.120 1.00 0.00 C ATOM 840 C CYS A 59 10.993 -3.656 -4.586 1.00 0.00 C ATOM 841 O CYS A 59 11.362 -2.760 -5.345 1.00 0.00 O ATOM 842 CB CYS A 59 9.284 -5.019 -5.802 1.00 0.00 C ATOM 843 SG CYS A 59 9.147 -6.133 -7.237 1.00 0.00 S ATOM 0 H CYS A 59 9.760 -6.184 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 59 11.410 -5.330 -5.850 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.521 -5.289 -5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.070 -4.000 -6.125 1.00 0.00 H new ATOM 0 HG CYS A 59 8.037 -6.805 -7.160 1.00 0.00 H new ATOM 848 N VAL A 60 10.867 -3.486 -3.273 1.00 0.00 N ATOM 849 CA VAL A 60 11.162 -2.208 -2.637 1.00 0.00 C ATOM 850 C VAL A 60 12.663 -1.940 -2.611 1.00 0.00 C ATOM 851 O VAL A 60 13.097 -0.790 -2.548 1.00 0.00 O ATOM 852 CB VAL A 60 10.619 -2.160 -1.196 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.100 -2.245 -1.195 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.225 -3.278 -0.361 1.00 0.00 C ATOM 0 H VAL A 60 10.563 -4.217 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 60 10.668 -1.438 -3.230 1.00 0.00 H new ATOM 0 HB VAL A 60 10.906 -1.208 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.734 -2.210 -0.169 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.688 -1.406 -1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.788 -3.180 -1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.830 -3.229 0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.971 -4.241 -0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.309 -3.166 -0.335 1.00 0.00 H new ATOM 864 N ILE A 61 13.450 -3.009 -2.661 1.00 0.00 N ATOM 865 CA ILE A 61 14.903 -2.889 -2.645 1.00 0.00 C ATOM 866 C ILE A 61 15.419 -2.293 -3.950 1.00 0.00 C ATOM 867 O ILE A 61 16.516 -1.738 -3.999 1.00 0.00 O ATOM 868 CB ILE A 61 15.578 -4.255 -2.416 1.00 0.00 C ATOM 869 CG1 ILE A 61 17.054 -4.065 -2.061 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.433 -5.132 -3.650 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.678 -5.276 -1.404 1.00 0.00 C ATOM 0 H ILE A 61 13.106 -3.968 -2.713 1.00 0.00 H new ATOM 0 HA ILE A 61 15.156 -2.224 -1.819 1.00 0.00 H new ATOM 0 HB ILE A 61 15.084 -4.753 -1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.610 -3.827 -2.968 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.152 -3.209 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.915 -6.093 -3.472 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.376 -5.290 -3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.904 -4.642 -4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.725 -5.070 -1.180 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.147 -5.502 -0.479 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.613 -6.130 -2.078 1.00 0.00 H new ATOM 883 N ASN A 62 14.620 -2.410 -5.005 1.00 0.00 N ATOM 884 CA ASN A 62 14.995 -1.880 -6.311 1.00 0.00 C ATOM 885 C ASN A 62 14.512 -0.442 -6.475 1.00 0.00 C ATOM 886 O ASN A 62 15.256 0.426 -6.930 1.00 0.00 O ATOM 887 CB ASN A 62 14.416 -2.755 -7.425 1.00 0.00 C ATOM 888 CG ASN A 62 14.930 -4.180 -7.368 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.914 -4.524 -8.023 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.265 -5.018 -6.581 1.00 0.00 N ATOM 0 H ASN A 62 13.708 -2.867 -4.981 1.00 0.00 H new ATOM 0 HA ASN A 62 16.083 -1.888 -6.380 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.329 -2.761 -7.350 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.667 -2.320 -8.392 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.565 -5.990 -6.502 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.454 -4.690 -6.056 1.00 0.00 H new ATOM 897 N VAL A 63 13.260 -0.198 -6.101 1.00 0.00 N ATOM 898 CA VAL A 63 12.677 1.134 -6.204 1.00 0.00 C ATOM 899 C VAL A 63 13.563 2.175 -5.530 1.00 0.00 C ATOM 900 O VAL A 63 14.132 1.946 -4.462 1.00 0.00 O ATOM 901 CB VAL A 63 11.274 1.183 -5.571 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.729 2.603 -5.589 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.331 0.232 -6.292 1.00 0.00 C ATOM 0 H VAL A 63 12.630 -0.906 -5.724 1.00 0.00 H new ATOM 0 HA VAL A 63 12.596 1.363 -7.267 1.00 0.00 H new ATOM 0 HB VAL A 63 11.352 0.863 -4.532 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.737 2.618 -5.138 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.395 3.255 -5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.664 2.955 -6.619 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.344 0.279 -5.832 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.256 0.519 -7.341 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.716 -0.785 -6.221 1.00 0.00 H new ATOM 913 N PRO A 64 13.686 3.350 -6.167 1.00 0.00 N ATOM 914 CA PRO A 64 14.501 4.451 -5.647 1.00 0.00 C ATOM 915 C PRO A 64 13.895 5.081 -4.397 1.00 0.00 C ATOM 916 O PRO A 64 12.744 5.515 -4.405 1.00 0.00 O ATOM 917 CB PRO A 64 14.514 5.458 -6.800 1.00 0.00 C ATOM 918 CG PRO A 64 13.268 5.173 -7.566 1.00 0.00 C ATOM 919 CD PRO A 64 13.037 3.692 -7.444 1.00 0.00 C ATOM 0 HA PRO A 64 15.493 4.116 -5.344 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.526 6.483 -6.430 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.399 5.334 -7.424 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.425 5.734 -7.163 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.376 5.467 -8.610 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.974 3.451 -7.432 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.478 3.146 -8.278 1.00 0.00 H new ATOM 927 N SER A 65 14.679 5.126 -3.324 1.00 0.00 N ATOM 928 CA SER A 65 14.218 5.700 -2.065 1.00 0.00 C ATOM 929 C SER A 65 13.253 6.855 -2.315 1.00 0.00 C ATOM 930 O SER A 65 12.099 6.819 -1.887 1.00 0.00 O ATOM 931 CB SER A 65 15.408 6.185 -1.235 1.00 0.00 C ATOM 932 OG SER A 65 16.219 7.078 -1.980 1.00 0.00 O ATOM 0 H SER A 65 15.635 4.772 -3.301 1.00 0.00 H new ATOM 0 HA SER A 65 13.691 4.923 -1.512 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.049 6.681 -0.333 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.003 5.331 -0.913 1.00 0.00 H new ATOM 0 HG SER A 65 16.972 7.375 -1.427 1.00 0.00 H new ATOM 938 N LEU A 66 13.734 7.879 -3.011 1.00 0.00 N ATOM 939 CA LEU A 66 12.916 9.047 -3.320 1.00 0.00 C ATOM 940 C LEU A 66 11.475 8.640 -3.610 1.00 0.00 C ATOM 941 O LEU A 66 11.206 7.505 -4.006 1.00 0.00 O ATOM 942 CB LEU A 66 13.497 9.799 -4.518 1.00 0.00 C ATOM 943 CG LEU A 66 12.965 9.388 -5.891 1.00 0.00 C ATOM 944 CD1 LEU A 66 11.529 9.854 -6.069 1.00 0.00 C ATOM 945 CD2 LEU A 66 13.851 9.947 -6.995 1.00 0.00 C ATOM 0 H LEU A 66 14.687 7.924 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 66 12.921 9.704 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.306 10.863 -4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.579 9.666 -4.515 1.00 0.00 H new ATOM 0 HG LEU A 66 12.982 8.300 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.168 9.552 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.902 9.405 -5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.486 10.940 -5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 66 13.457 9.645 -7.965 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.867 11.035 -6.933 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.864 9.562 -6.878 1.00 0.00 H new ATOM 957 N CYS A 67 10.551 9.574 -3.414 1.00 0.00 N ATOM 958 CA CYS A 67 9.137 9.315 -3.656 1.00 0.00 C ATOM 959 C CYS A 67 8.385 10.614 -3.933 1.00 0.00 C ATOM 960 O CYS A 67 8.866 11.701 -3.616 1.00 0.00 O ATOM 961 CB CYS A 67 8.515 8.599 -2.455 1.00 0.00 C ATOM 962 SG CYS A 67 6.695 8.525 -2.494 1.00 0.00 S ATOM 0 H CYS A 67 10.756 10.518 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 67 9.056 8.675 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.908 7.584 -2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.828 9.105 -1.542 1.00 0.00 H new ATOM 0 HG CYS A 67 6.318 7.455 -3.129 1.00 0.00 H new