USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=20 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 154:sc= -0.184 USER MOD Set 1.2: A 33 HIS :FLIP no HD1:sc= -0.312 F(o=-10,f=-8.4) USER MOD Set 1.3: A 34 CYS SG : rot -49:sc= 0.587 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -7.6! C(o=-8.4!,f=-11!) USER MOD Set 1.5: A 59 CYS SG : rot -82:sc= -0.86 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -2.65! K(o=-7.2!,f=-9.1) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= 0.229 USER MOD Set 2.3: A 51 CYS SG : rot -62:sc= -1.35! USER MOD Set 2.4: A 67 CYS SG : rot 74:sc= -3.4! USER MOD Set 3.1: A 46 MET CE :methyl 167:sc= -0.117 (180deg=-0.343) USER MOD Set 3.2: A 57 LYS NZ :NH3+ 152:sc= 0.00388 (180deg=-0.00406) USER MOD Set 4.1: A 23 HIS : no HE2:sc= -7.69! C(o=-8.2!,f=-14!) USER MOD Set 4.2: A 25 TYR OH : rot -167:sc= -0.516 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00388 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 135:sc= 0.311 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= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 44 GLN : amide:sc= -1.94! C(o=-1.9!,f=-1.9!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -170:sc= 0 (180deg=-0.0506) USER MOD Single : A 54 ASN : amide:sc= -2! C(o=-2!,f=-1.8!) USER MOD Single : A 58 GLN : amide:sc= -1.09! C(o=-1.1!,f=-4.2!) USER MOD Single : A 62 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.0095) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.995 12.393 -0.731 1.00 0.00 N ATOM 176 CA SER A 16 12.234 11.617 -1.703 1.00 0.00 C ATOM 177 C SER A 16 12.229 10.137 -1.333 1.00 0.00 C ATOM 178 O SER A 16 12.156 9.268 -2.202 1.00 0.00 O ATOM 179 CB SER A 16 12.819 11.802 -3.105 1.00 0.00 C ATOM 180 OG SER A 16 12.344 12.996 -3.703 1.00 0.00 O ATOM 0 HA SER A 16 11.206 11.979 -1.695 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.907 11.828 -3.048 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.553 10.949 -3.729 1.00 0.00 H new ATOM 0 HG SER A 16 12.734 13.092 -4.597 1.00 0.00 H new ATOM 186 N LYS A 17 12.308 9.857 -0.037 1.00 0.00 N ATOM 187 CA LYS A 17 12.311 8.484 0.452 1.00 0.00 C ATOM 188 C LYS A 17 10.909 7.885 0.402 1.00 0.00 C ATOM 189 O LYS A 17 9.918 8.608 0.286 1.00 0.00 O ATOM 190 CB LYS A 17 12.849 8.431 1.883 1.00 0.00 C ATOM 191 CG LYS A 17 14.364 8.504 1.967 1.00 0.00 C ATOM 192 CD LYS A 17 15.015 7.258 1.389 1.00 0.00 C ATOM 193 CE LYS A 17 16.402 7.034 1.970 1.00 0.00 C ATOM 194 NZ LYS A 17 16.849 5.622 1.810 1.00 0.00 N ATOM 0 H LYS A 17 12.371 10.565 0.695 1.00 0.00 H new ATOM 0 HA LYS A 17 12.961 7.896 -0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.422 9.256 2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.511 7.508 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.717 9.383 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.666 8.624 3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.389 6.390 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.084 7.352 0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.113 7.698 1.479 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.399 7.296 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.799 5.510 2.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.184 4.990 2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.876 5.379 0.799 1.00 0.00 H new ATOM 208 N HIS A 18 10.832 6.561 0.491 1.00 0.00 N ATOM 209 CA HIS A 18 9.550 5.866 0.459 1.00 0.00 C ATOM 210 C HIS A 18 9.174 5.354 1.846 1.00 0.00 C ATOM 211 O HIS A 18 9.988 4.737 2.533 1.00 0.00 O ATOM 212 CB HIS A 18 9.603 4.701 -0.530 1.00 0.00 C ATOM 213 CG HIS A 18 9.427 5.119 -1.958 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.205 5.458 -2.498 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.329 5.254 -2.958 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.362 5.781 -3.769 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.642 5.666 -4.073 1.00 0.00 N ATOM 0 H HIS A 18 11.642 5.948 0.586 1.00 0.00 H new ATOM 0 HA HIS A 18 8.788 6.575 0.134 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.560 4.189 -0.425 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.826 3.981 -0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.391 5.072 -2.891 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.577 6.087 -4.445 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.053 5.853 -4.987 1.00 0.00 H new ATOM 225 N LYS A 19 7.936 5.615 2.252 1.00 0.00 N ATOM 226 CA LYS A 19 7.451 5.181 3.557 1.00 0.00 C ATOM 227 C LYS A 19 6.648 3.890 3.437 1.00 0.00 C ATOM 228 O LYS A 19 5.620 3.722 4.094 1.00 0.00 O ATOM 229 CB LYS A 19 6.587 6.273 4.192 1.00 0.00 C ATOM 230 CG LYS A 19 7.391 7.333 4.926 1.00 0.00 C ATOM 231 CD LYS A 19 6.537 8.544 5.266 1.00 0.00 C ATOM 232 CE LYS A 19 7.358 9.824 5.260 1.00 0.00 C ATOM 233 NZ LYS A 19 8.308 9.879 6.406 1.00 0.00 N ATOM 0 H LYS A 19 7.250 6.125 1.696 1.00 0.00 H new ATOM 0 HA LYS A 19 8.316 4.993 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.993 6.753 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.887 5.812 4.889 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.804 6.909 5.841 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.235 7.643 4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.722 8.630 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.083 8.406 6.247 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.913 9.895 4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.690 10.684 5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.849 10.766 6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.777 9.837 7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.962 9.072 6.354 1.00 0.00 H new ATOM 247 N PHE A 20 7.124 2.978 2.594 1.00 0.00 N ATOM 248 CA PHE A 20 6.451 1.701 2.389 1.00 0.00 C ATOM 249 C PHE A 20 6.229 0.984 3.717 1.00 0.00 C ATOM 250 O PHE A 20 7.105 0.968 4.582 1.00 0.00 O ATOM 251 CB PHE A 20 7.268 0.815 1.447 1.00 0.00 C ATOM 252 CG PHE A 20 7.334 1.336 0.040 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.175 1.646 -0.653 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.555 1.514 -0.590 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.232 2.126 -1.948 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.618 1.994 -1.885 1.00 0.00 C ATOM 257 CZ PHE A 20 7.455 2.299 -2.565 1.00 0.00 C ATOM 0 H PHE A 20 7.973 3.100 2.042 1.00 0.00 H new ATOM 0 HA PHE A 20 5.479 1.899 1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.281 0.720 1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.835 -0.185 1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.216 1.511 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.467 1.275 -0.064 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.321 2.365 -2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.576 2.130 -2.365 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.502 2.672 -3.577 1.00 0.00 H new ATOM 267 N LYS A 21 5.050 0.390 3.872 1.00 0.00 N ATOM 268 CA LYS A 21 4.711 -0.331 5.094 1.00 0.00 C ATOM 269 C LYS A 21 3.975 -1.628 4.773 1.00 0.00 C ATOM 270 O LYS A 21 3.023 -1.635 3.993 1.00 0.00 O ATOM 271 CB LYS A 21 3.849 0.546 6.005 1.00 0.00 C ATOM 272 CG LYS A 21 3.249 -0.205 7.181 1.00 0.00 C ATOM 273 CD LYS A 21 4.294 -0.504 8.243 1.00 0.00 C ATOM 274 CE LYS A 21 3.682 -1.205 9.446 1.00 0.00 C ATOM 275 NZ LYS A 21 4.574 -1.146 10.637 1.00 0.00 N ATOM 0 H LYS A 21 4.313 0.394 3.167 1.00 0.00 H new ATOM 0 HA LYS A 21 5.638 -0.579 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.455 1.370 6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.044 0.986 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.443 0.385 7.618 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.807 -1.138 6.831 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.079 -1.129 7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.765 0.425 8.563 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.724 -0.743 9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.480 -2.246 9.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.120 -1.635 11.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.479 -1.609 10.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.747 -0.153 10.893 1.00 0.00 H new ATOM 289 N ILE A 22 4.421 -2.722 5.381 1.00 0.00 N ATOM 290 CA ILE A 22 3.802 -4.023 5.162 1.00 0.00 C ATOM 291 C ILE A 22 2.328 -4.004 5.553 1.00 0.00 C ATOM 292 O ILE A 22 1.989 -3.953 6.736 1.00 0.00 O ATOM 293 CB ILE A 22 4.519 -5.129 5.960 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.895 -6.492 5.656 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.457 -4.831 7.450 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.112 -6.953 4.232 1.00 0.00 C ATOM 0 H ILE A 22 5.209 -2.733 6.029 1.00 0.00 H new ATOM 0 HA ILE A 22 3.890 -4.239 4.097 1.00 0.00 H new ATOM 0 HB ILE A 22 5.566 -5.155 5.659 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.313 -7.234 6.337 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.824 -6.445 5.855 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.968 -5.621 8.001 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.943 -3.876 7.651 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.416 -4.782 7.768 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.642 -7.926 4.089 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.669 -6.232 3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.181 -7.033 4.034 1.00 0.00 H new ATOM 308 N HIS A 23 1.455 -4.046 4.552 1.00 0.00 N ATOM 309 CA HIS A 23 0.016 -4.036 4.791 1.00 0.00 C ATOM 310 C HIS A 23 -0.692 -5.038 3.884 1.00 0.00 C ATOM 311 O HIS A 23 -0.140 -5.477 2.874 1.00 0.00 O ATOM 312 CB HIS A 23 -0.550 -2.634 4.561 1.00 0.00 C ATOM 313 CG HIS A 23 -1.042 -2.408 3.165 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.380 -2.402 2.830 1.00 0.00 N ATOM 315 CD2 HIS A 23 -0.367 -2.177 2.015 1.00 0.00 C ATOM 316 CE1 HIS A 23 -2.506 -2.179 1.534 1.00 0.00 C ATOM 317 NE2 HIS A 23 -1.299 -2.038 1.016 1.00 0.00 N ATOM 0 H HIS A 23 1.719 -4.087 3.568 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.158 -4.325 5.828 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.370 -2.463 5.258 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.221 -1.898 4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.152 -2.547 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.705 -2.114 1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.437 -2.122 0.990 1.00 0.00 H new ATOM 325 N THR A 24 -1.918 -5.398 4.252 1.00 0.00 N ATOM 326 CA THR A 24 -2.701 -6.350 3.473 1.00 0.00 C ATOM 327 C THR A 24 -3.558 -5.636 2.434 1.00 0.00 C ATOM 328 O THR A 24 -3.900 -4.465 2.596 1.00 0.00 O ATOM 329 CB THR A 24 -3.612 -7.200 4.378 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.356 -6.352 5.260 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.793 -8.192 5.191 1.00 0.00 C ATOM 0 H THR A 24 -2.390 -5.045 5.084 1.00 0.00 H new ATOM 0 HA THR A 24 -1.992 -7.005 2.967 1.00 0.00 H new ATOM 0 HB THR A 24 -4.301 -7.756 3.743 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.934 -6.900 5.831 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.458 -8.781 5.823 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.251 -8.855 4.517 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.083 -7.651 5.817 1.00 0.00 H new ATOM 339 N TYR A 25 -3.904 -6.350 1.369 1.00 0.00 N ATOM 340 CA TYR A 25 -4.721 -5.784 0.302 1.00 0.00 C ATOM 341 C TYR A 25 -6.049 -6.526 0.181 1.00 0.00 C ATOM 342 O TYR A 25 -6.088 -7.695 -0.201 1.00 0.00 O ATOM 343 CB TYR A 25 -3.970 -5.841 -1.029 1.00 0.00 C ATOM 344 CG TYR A 25 -2.606 -5.189 -0.983 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.616 -5.666 -0.133 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.309 -4.097 -1.787 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.368 -5.074 -0.087 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.064 -3.499 -1.749 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.097 -3.991 -0.897 1.00 0.00 C ATOM 350 OH TYR A 25 1.143 -3.398 -0.854 1.00 0.00 O ATOM 0 H TYR A 25 -3.632 -7.322 1.221 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.928 -4.743 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.855 -6.883 -1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.571 -5.354 -1.797 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.825 -6.514 0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.064 -3.708 -2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.391 -5.457 0.579 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.849 -2.651 -2.383 1.00 0.00 H new ATOM 0 HH TYR A 25 1.110 -2.536 -1.319 1.00 0.00 H new ATOM 360 N GLY A 26 -7.137 -5.836 0.511 1.00 0.00 N ATOM 361 CA GLY A 26 -8.453 -6.444 0.432 1.00 0.00 C ATOM 362 C GLY A 26 -8.799 -6.898 -0.972 1.00 0.00 C ATOM 363 O GLY A 26 -9.777 -7.617 -1.175 1.00 0.00 O ATOM 0 H GLY A 26 -7.131 -4.868 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.496 -7.298 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.201 -5.729 0.774 1.00 0.00 H new ATOM 367 N SER A 27 -7.996 -6.477 -1.943 1.00 0.00 N ATOM 368 CA SER A 27 -8.225 -6.841 -3.337 1.00 0.00 C ATOM 369 C SER A 27 -6.913 -7.196 -4.029 1.00 0.00 C ATOM 370 O SER A 27 -5.833 -6.764 -3.626 1.00 0.00 O ATOM 371 CB SER A 27 -8.912 -5.693 -4.079 1.00 0.00 C ATOM 372 OG SER A 27 -8.181 -4.486 -3.940 1.00 0.00 O ATOM 0 H SER A 27 -7.181 -5.883 -1.791 1.00 0.00 H new ATOM 0 HA SER A 27 -8.874 -7.717 -3.356 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.008 -5.944 -5.135 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.921 -5.557 -3.691 1.00 0.00 H new ATOM 0 HG SER A 27 -8.640 -3.768 -4.424 1.00 0.00 H new ATOM 378 N PRO A 28 -7.008 -8.004 -5.095 1.00 0.00 N ATOM 379 CA PRO A 28 -5.839 -8.436 -5.867 1.00 0.00 C ATOM 380 C PRO A 28 -5.215 -7.295 -6.663 1.00 0.00 C ATOM 381 O PRO A 28 -5.696 -6.940 -7.741 1.00 0.00 O ATOM 382 CB PRO A 28 -6.409 -9.497 -6.811 1.00 0.00 C ATOM 383 CG PRO A 28 -7.850 -9.144 -6.952 1.00 0.00 C ATOM 384 CD PRO A 28 -8.263 -8.557 -5.631 1.00 0.00 C ATOM 0 HA PRO A 28 -5.040 -8.803 -5.223 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.902 -9.482 -7.776 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.285 -10.499 -6.401 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.999 -8.429 -7.761 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.446 -10.025 -7.191 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.022 -7.784 -5.754 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.683 -9.314 -4.969 1.00 0.00 H new ATOM 392 N THR A 29 -4.142 -6.722 -6.127 1.00 0.00 N ATOM 393 CA THR A 29 -3.453 -5.620 -6.787 1.00 0.00 C ATOM 394 C THR A 29 -2.222 -6.113 -7.539 1.00 0.00 C ATOM 395 O THR A 29 -1.697 -7.189 -7.253 1.00 0.00 O ATOM 396 CB THR A 29 -3.025 -4.539 -5.777 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.764 -4.687 -4.559 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.250 -3.147 -6.347 1.00 0.00 C ATOM 0 H THR A 29 -3.731 -7.003 -5.237 1.00 0.00 H new ATOM 0 HA THR A 29 -4.158 -5.185 -7.495 1.00 0.00 H new ATOM 0 HB THR A 29 -1.961 -4.663 -5.573 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.154 -4.615 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.941 -2.400 -5.616 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.664 -3.028 -7.258 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.307 -3.014 -6.576 1.00 0.00 H new ATOM 406 N PHE A 30 -1.765 -5.319 -8.501 1.00 0.00 N ATOM 407 CA PHE A 30 -0.594 -5.675 -9.295 1.00 0.00 C ATOM 408 C PHE A 30 0.585 -4.764 -8.964 1.00 0.00 C ATOM 409 O PHE A 30 0.470 -3.539 -9.013 1.00 0.00 O ATOM 410 CB PHE A 30 -0.918 -5.587 -10.788 1.00 0.00 C ATOM 411 CG PHE A 30 -1.552 -6.833 -11.338 1.00 0.00 C ATOM 412 CD1 PHE A 30 -0.769 -7.863 -11.833 1.00 0.00 C ATOM 413 CD2 PHE A 30 -2.930 -6.972 -11.360 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.350 -9.011 -12.340 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.516 -8.118 -11.865 1.00 0.00 C ATOM 416 CZ PHE A 30 -2.725 -9.138 -12.357 1.00 0.00 C ATOM 0 H PHE A 30 -2.187 -4.425 -8.750 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.318 -6.701 -9.050 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.587 -4.743 -10.957 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.000 -5.382 -11.339 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.307 -7.768 -11.823 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.553 -6.177 -10.979 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.729 -9.808 -12.722 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.592 -8.216 -11.875 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.181 -10.033 -12.754 1.00 0.00 H new ATOM 426 N CYS A 31 1.717 -5.371 -8.626 1.00 0.00 N ATOM 427 CA CYS A 31 2.918 -4.618 -8.286 1.00 0.00 C ATOM 428 C CYS A 31 3.123 -3.455 -9.253 1.00 0.00 C ATOM 429 O CYS A 31 2.613 -3.469 -10.374 1.00 0.00 O ATOM 430 CB CYS A 31 4.143 -5.534 -8.305 1.00 0.00 C ATOM 431 SG CYS A 31 5.665 -4.752 -7.681 1.00 0.00 S ATOM 0 H CYS A 31 1.828 -6.384 -8.580 1.00 0.00 H new ATOM 0 HA CYS A 31 2.791 -4.214 -7.282 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.930 -6.420 -7.706 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.314 -5.873 -9.327 1.00 0.00 H new ATOM 0 HG CYS A 31 6.465 -5.667 -7.219 1.00 0.00 H new ATOM 436 N ASP A 32 3.872 -2.451 -8.812 1.00 0.00 N ATOM 437 CA ASP A 32 4.146 -1.281 -9.638 1.00 0.00 C ATOM 438 C ASP A 32 5.587 -1.294 -10.137 1.00 0.00 C ATOM 439 O ASP A 32 5.912 -0.666 -11.145 1.00 0.00 O ATOM 440 CB ASP A 32 3.877 0.001 -8.849 1.00 0.00 C ATOM 441 CG ASP A 32 3.444 1.149 -9.739 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.225 1.535 -10.634 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.322 1.661 -9.542 1.00 0.00 O ATOM 0 H ASP A 32 4.301 -2.424 -7.887 1.00 0.00 H new ATOM 0 HA ASP A 32 3.482 -1.312 -10.502 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.104 -0.189 -8.105 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.778 0.286 -8.306 1.00 0.00 H new ATOM 448 N HIS A 33 6.449 -2.012 -9.424 1.00 0.00 N ATOM 449 CA HIS A 33 7.857 -2.106 -9.794 1.00 0.00 C ATOM 450 C HIS A 33 8.056 -3.115 -10.921 1.00 0.00 C ATOM 451 O HIS A 33 8.535 -2.769 -12.001 1.00 0.00 O ATOM 452 CB HIS A 33 8.699 -2.505 -8.582 1.00 0.00 C ATOM 453 CG HIS A 33 10.133 -2.783 -8.914 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.741 -3.919 -9.327 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 11.123 -1.826 -8.834 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 12.074 -3.631 -9.489 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 12.278 -2.362 -9.185 1.00 0.00 N flip ATOM 0 H HIS A 33 6.197 -2.537 -8.587 1.00 0.00 H new ATOM 0 HA HIS A 33 8.181 -1.126 -10.145 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.654 -1.707 -7.841 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.262 -3.392 -8.123 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.977 -0.800 -8.532 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.832 -4.329 -9.812 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.175 -1.878 -9.216 1.00 0.00 H new ATOM 465 N CYS A 34 7.686 -4.365 -10.661 1.00 0.00 N ATOM 466 CA CYS A 34 7.825 -5.425 -11.652 1.00 0.00 C ATOM 467 C CYS A 34 6.545 -5.578 -12.468 1.00 0.00 C ATOM 468 O CYS A 34 6.590 -5.773 -13.682 1.00 0.00 O ATOM 469 CB CYS A 34 8.168 -6.750 -10.968 1.00 0.00 C ATOM 470 SG CYS A 34 6.894 -7.339 -9.807 1.00 0.00 S ATOM 0 H CYS A 34 7.288 -4.668 -9.772 1.00 0.00 H new ATOM 0 HA CYS A 34 8.636 -5.152 -12.328 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.327 -7.511 -11.732 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.109 -6.636 -10.431 1.00 0.00 H new ATOM 0 HG CYS A 34 6.554 -6.371 -9.009 1.00 0.00 H new ATOM 475 N GLY A 35 5.404 -5.489 -11.791 1.00 0.00 N ATOM 476 CA GLY A 35 4.127 -5.619 -12.469 1.00 0.00 C ATOM 477 C GLY A 35 3.645 -7.055 -12.525 1.00 0.00 C ATOM 478 O GLY A 35 3.498 -7.626 -13.605 1.00 0.00 O ATOM 0 H GLY A 35 5.341 -5.329 -10.786 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.383 -5.009 -11.957 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.216 -5.229 -13.483 1.00 0.00 H new ATOM 482 N SER A 36 3.399 -7.641 -11.357 1.00 0.00 N ATOM 483 CA SER A 36 2.936 -9.022 -11.277 1.00 0.00 C ATOM 484 C SER A 36 1.885 -9.179 -10.183 1.00 0.00 C ATOM 485 O SER A 36 2.075 -8.728 -9.053 1.00 0.00 O ATOM 486 CB SER A 36 4.112 -9.962 -11.010 1.00 0.00 C ATOM 487 OG SER A 36 4.694 -10.409 -12.222 1.00 0.00 O ATOM 0 H SER A 36 3.513 -7.181 -10.454 1.00 0.00 H new ATOM 0 HA SER A 36 2.482 -9.283 -12.233 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.863 -9.448 -10.410 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.772 -10.819 -10.429 1.00 0.00 H new ATOM 0 HG SER A 36 5.445 -11.007 -12.023 1.00 0.00 H new ATOM 493 N LEU A 37 0.774 -9.823 -10.526 1.00 0.00 N ATOM 494 CA LEU A 37 -0.309 -10.042 -9.574 1.00 0.00 C ATOM 495 C LEU A 37 0.241 -10.383 -8.192 1.00 0.00 C ATOM 496 O LEU A 37 1.014 -11.329 -8.036 1.00 0.00 O ATOM 497 CB LEU A 37 -1.225 -11.165 -10.062 1.00 0.00 C ATOM 498 CG LEU A 37 -2.521 -11.364 -9.276 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.229 -11.956 -7.906 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.270 -10.046 -9.141 1.00 0.00 C ATOM 0 H LEU A 37 0.600 -10.202 -11.457 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.885 -9.119 -9.498 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.482 -10.971 -11.103 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.664 -12.099 -10.041 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.152 -12.064 -9.824 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.163 -12.090 -7.361 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.736 -12.921 -8.024 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.578 -11.282 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.190 -10.206 -8.579 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.645 -9.324 -8.615 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.513 -9.662 -10.132 1.00 0.00 H new ATOM 512 N LEU A 38 -0.164 -9.608 -7.192 1.00 0.00 N ATOM 513 CA LEU A 38 0.286 -9.829 -5.822 1.00 0.00 C ATOM 514 C LEU A 38 -0.503 -10.956 -5.165 1.00 0.00 C ATOM 515 O LEU A 38 -1.720 -10.864 -5.004 1.00 0.00 O ATOM 516 CB LEU A 38 0.141 -8.545 -5.004 1.00 0.00 C ATOM 517 CG LEU A 38 0.950 -7.342 -5.492 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.328 -6.045 -4.999 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.397 -7.451 -5.032 1.00 0.00 C ATOM 0 H LEU A 38 -0.803 -8.821 -7.304 1.00 0.00 H new ATOM 0 HA LEU A 38 1.337 -10.116 -5.853 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.913 -8.266 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.431 -8.759 -3.975 1.00 0.00 H new ATOM 0 HG LEU A 38 0.935 -7.336 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.917 -5.200 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.691 -5.963 -5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.311 -6.041 -3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.958 -6.587 -5.388 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.431 -7.482 -3.943 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.839 -8.362 -5.435 1.00 0.00 H new ATOM 531 N TYR A 39 0.198 -12.019 -4.785 1.00 0.00 N ATOM 532 CA TYR A 39 -0.437 -13.165 -4.145 1.00 0.00 C ATOM 533 C TYR A 39 -0.176 -13.163 -2.642 1.00 0.00 C ATOM 534 O TYR A 39 0.812 -12.599 -2.173 1.00 0.00 O ATOM 535 CB TYR A 39 0.074 -14.468 -4.762 1.00 0.00 C ATOM 536 CG TYR A 39 -0.519 -14.768 -6.120 1.00 0.00 C ATOM 537 CD1 TYR A 39 -1.843 -15.169 -6.249 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.245 -14.652 -7.275 1.00 0.00 C ATOM 539 CE1 TYR A 39 -2.389 -15.446 -7.487 1.00 0.00 C ATOM 540 CE2 TYR A 39 -0.292 -14.925 -8.518 1.00 0.00 C ATOM 541 CZ TYR A 39 -1.610 -15.321 -8.619 1.00 0.00 C ATOM 542 OH TYR A 39 -2.149 -15.595 -9.855 1.00 0.00 O ATOM 0 H TYR A 39 1.206 -12.111 -4.909 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.512 -13.091 -4.308 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.159 -14.417 -4.852 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.151 -15.293 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.456 -15.266 -5.365 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.277 -14.343 -7.199 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.420 -15.759 -7.569 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.316 -14.829 -9.405 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.468 -15.457 -10.547 1.00 0.00 H new ATOM 552 N GLY A 40 -1.069 -13.801 -1.892 1.00 0.00 N ATOM 553 CA GLY A 40 -0.918 -13.862 -0.450 1.00 0.00 C ATOM 554 C GLY A 40 -2.146 -13.360 0.283 1.00 0.00 C ATOM 555 O GLY A 40 -2.903 -12.543 -0.244 1.00 0.00 O ATOM 0 H GLY A 40 -1.894 -14.277 -2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.716 -14.891 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.053 -13.269 -0.153 1.00 0.00 H new ATOM 559 N LEU A 41 -2.346 -13.849 1.502 1.00 0.00 N ATOM 560 CA LEU A 41 -3.493 -13.445 2.310 1.00 0.00 C ATOM 561 C LEU A 41 -3.097 -12.373 3.320 1.00 0.00 C ATOM 562 O LEU A 41 -3.783 -11.362 3.467 1.00 0.00 O ATOM 563 CB LEU A 41 -4.080 -14.656 3.037 1.00 0.00 C ATOM 564 CG LEU A 41 -4.929 -15.603 2.188 1.00 0.00 C ATOM 565 CD1 LEU A 41 -6.099 -14.857 1.565 1.00 0.00 C ATOM 566 CD2 LEU A 41 -4.078 -16.260 1.111 1.00 0.00 C ATOM 0 H LEU A 41 -1.730 -14.525 1.953 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.248 -13.028 1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.259 -15.227 3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.691 -14.296 3.865 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.327 -16.384 2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.692 -15.547 0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.722 -14.434 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.723 -14.055 0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.698 -16.931 0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.651 -15.492 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.274 -16.828 1.579 1.00 0.00 H new ATOM 578 N ILE A 42 -1.985 -12.601 4.011 1.00 0.00 N ATOM 579 CA ILE A 42 -1.497 -11.653 5.005 1.00 0.00 C ATOM 580 C ILE A 42 -0.147 -11.073 4.594 1.00 0.00 C ATOM 581 O ILE A 42 0.700 -11.775 4.041 1.00 0.00 O ATOM 582 CB ILE A 42 -1.360 -12.310 6.391 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.876 -11.286 7.420 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.407 -13.494 6.324 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.156 -11.689 8.851 1.00 0.00 C ATOM 0 H ILE A 42 -1.406 -13.433 3.901 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.233 -10.851 5.064 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.339 -12.674 6.702 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.197 -11.138 7.296 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.356 -10.328 7.220 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.321 -13.948 7.311 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.791 -14.231 5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.574 -13.153 5.994 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.786 -10.917 9.525 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.230 -11.809 8.992 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.654 -12.632 9.068 1.00 0.00 H new ATOM 597 N HIS A 43 0.047 -9.787 4.871 1.00 0.00 N ATOM 598 CA HIS A 43 1.295 -9.113 4.532 1.00 0.00 C ATOM 599 C HIS A 43 1.760 -9.500 3.131 1.00 0.00 C ATOM 600 O HIS A 43 2.889 -9.952 2.945 1.00 0.00 O ATOM 601 CB HIS A 43 2.379 -9.457 5.555 1.00 0.00 C ATOM 602 CG HIS A 43 2.018 -9.084 6.959 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.514 -9.743 8.064 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.205 -8.112 7.436 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.020 -9.193 9.160 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.223 -8.202 8.806 1.00 0.00 N ATOM 0 H HIS A 43 -0.643 -9.192 5.329 1.00 0.00 H new ATOM 0 HA HIS A 43 1.115 -8.038 4.551 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.580 -10.527 5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.302 -8.948 5.279 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.646 -7.399 6.848 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.232 -9.502 10.173 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.705 -7.601 9.446 1.00 0.00 H new ATOM 614 N GLN A 44 0.881 -9.319 2.151 1.00 0.00 N ATOM 615 CA GLN A 44 1.201 -9.650 0.768 1.00 0.00 C ATOM 616 C GLN A 44 2.378 -8.820 0.267 1.00 0.00 C ATOM 617 O GLN A 44 3.434 -9.358 -0.063 1.00 0.00 O ATOM 618 CB GLN A 44 -0.017 -9.422 -0.129 1.00 0.00 C ATOM 619 CG GLN A 44 -1.154 -10.397 0.129 1.00 0.00 C ATOM 620 CD GLN A 44 -2.464 -9.942 -0.483 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.560 -9.743 -1.695 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.482 -9.774 0.352 1.00 0.00 N ATOM 0 H GLN A 44 -0.058 -8.945 2.289 1.00 0.00 H new ATOM 0 HA GLN A 44 1.480 -10.703 0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.381 -8.405 0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.290 -9.503 -1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.889 -11.374 -0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.284 -10.522 1.204 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.358 -9.950 1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.388 -9.469 -0.003 1.00 0.00 H new ATOM 631 N GLY A 45 2.189 -7.505 0.214 1.00 0.00 N ATOM 632 CA GLY A 45 3.244 -6.622 -0.248 1.00 0.00 C ATOM 633 C GLY A 45 3.400 -5.397 0.632 1.00 0.00 C ATOM 634 O GLY A 45 3.078 -5.431 1.819 1.00 0.00 O ATOM 0 H GLY A 45 1.324 -7.036 0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.186 -7.169 -0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.029 -6.307 -1.269 1.00 0.00 H new ATOM 638 N MET A 46 3.899 -4.312 0.048 1.00 0.00 N ATOM 639 CA MET A 46 4.098 -3.070 0.788 1.00 0.00 C ATOM 640 C MET A 46 3.435 -1.898 0.071 1.00 0.00 C ATOM 641 O MET A 46 3.383 -1.858 -1.158 1.00 0.00 O ATOM 642 CB MET A 46 5.592 -2.794 0.968 1.00 0.00 C ATOM 643 CG MET A 46 6.389 -4.016 1.394 1.00 0.00 C ATOM 644 SD MET A 46 7.932 -3.584 2.221 1.00 0.00 S ATOM 645 CE MET A 46 7.319 -3.001 3.800 1.00 0.00 C ATOM 0 H MET A 46 4.173 -4.267 -0.934 1.00 0.00 H new ATOM 0 HA MET A 46 3.635 -3.181 1.769 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.998 -2.414 0.031 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.721 -2.009 1.713 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.782 -4.626 2.062 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.609 -4.625 0.517 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.148 -2.916 4.503 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.851 -2.025 3.671 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.585 -3.707 4.188 1.00 0.00 H new ATOM 655 N LYS A 47 2.928 -0.947 0.848 1.00 0.00 N ATOM 656 CA LYS A 47 2.269 0.227 0.288 1.00 0.00 C ATOM 657 C LYS A 47 2.766 1.503 0.961 1.00 0.00 C ATOM 658 O LYS A 47 2.773 1.608 2.187 1.00 0.00 O ATOM 659 CB LYS A 47 0.751 0.111 0.450 1.00 0.00 C ATOM 660 CG LYS A 47 -0.014 1.290 -0.125 1.00 0.00 C ATOM 661 CD LYS A 47 -1.482 1.246 0.265 1.00 0.00 C ATOM 662 CE LYS A 47 -2.284 0.368 -0.684 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.791 1.135 -1.855 1.00 0.00 N ATOM 0 H LYS A 47 2.961 -0.966 1.867 1.00 0.00 H new ATOM 0 HA LYS A 47 2.513 0.278 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.411 -0.804 -0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.513 0.016 1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.430 2.220 0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.075 1.288 -1.211 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.578 0.867 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.891 2.256 0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.660 -0.455 -1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.124 -0.073 -0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.332 0.501 -2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.407 1.905 -1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.988 1.535 -2.382 1.00 0.00 H new ATOM 677 N CYS A 48 3.181 2.471 0.150 1.00 0.00 N ATOM 678 CA CYS A 48 3.679 3.740 0.665 1.00 0.00 C ATOM 679 C CYS A 48 2.578 4.497 1.404 1.00 0.00 C ATOM 680 O CYS A 48 1.397 4.170 1.282 1.00 0.00 O ATOM 681 CB CYS A 48 4.225 4.599 -0.477 1.00 0.00 C ATOM 682 SG CYS A 48 5.561 5.734 0.020 1.00 0.00 S ATOM 0 H CYS A 48 3.182 2.400 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 48 4.484 3.527 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.594 3.944 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.408 5.181 -0.903 1.00 0.00 H new ATOM 0 HG CYS A 48 6.529 5.671 -0.846 1.00 0.00 H new ATOM 687 N ASP A 49 2.974 5.508 2.168 1.00 0.00 N ATOM 688 CA ASP A 49 2.022 6.313 2.925 1.00 0.00 C ATOM 689 C ASP A 49 1.767 7.648 2.233 1.00 0.00 C ATOM 690 O ASP A 49 0.847 8.382 2.595 1.00 0.00 O ATOM 691 CB ASP A 49 2.539 6.551 4.345 1.00 0.00 C ATOM 692 CG ASP A 49 1.453 7.039 5.283 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.438 6.328 5.436 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.616 8.134 5.862 1.00 0.00 O ATOM 0 H ASP A 49 3.948 5.790 2.280 1.00 0.00 H new ATOM 0 HA ASP A 49 1.081 5.766 2.976 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.962 5.625 4.734 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.346 7.283 4.317 1.00 0.00 H new ATOM 699 N THR A 50 2.589 7.958 1.235 1.00 0.00 N ATOM 700 CA THR A 50 2.454 9.205 0.493 1.00 0.00 C ATOM 701 C THR A 50 2.012 8.946 -0.942 1.00 0.00 C ATOM 702 O THR A 50 1.072 9.570 -1.436 1.00 0.00 O ATOM 703 CB THR A 50 3.777 9.994 0.476 1.00 0.00 C ATOM 704 OG1 THR A 50 3.624 11.190 -0.297 1.00 0.00 O ATOM 705 CG2 THR A 50 4.903 9.151 -0.103 1.00 0.00 C ATOM 0 H THR A 50 3.355 7.362 0.922 1.00 0.00 H new ATOM 0 HA THR A 50 1.693 9.796 1.003 1.00 0.00 H new ATOM 0 HB THR A 50 4.032 10.255 1.503 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.469 11.687 -0.302 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.827 9.730 -0.105 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.037 8.256 0.504 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.654 8.863 -1.124 1.00 0.00 H new ATOM 713 N CYS A 51 2.694 8.021 -1.609 1.00 0.00 N ATOM 714 CA CYS A 51 2.372 7.678 -2.989 1.00 0.00 C ATOM 715 C CYS A 51 1.555 6.391 -3.053 1.00 0.00 C ATOM 716 O CYS A 51 1.163 5.946 -4.132 1.00 0.00 O ATOM 717 CB CYS A 51 3.653 7.524 -3.811 1.00 0.00 C ATOM 718 SG CYS A 51 4.635 6.050 -3.387 1.00 0.00 S ATOM 0 H CYS A 51 3.474 7.495 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 51 1.775 8.488 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.391 7.481 -4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.270 8.411 -3.672 1.00 0.00 H new ATOM 0 HG CYS A 51 5.031 6.133 -2.151 1.00 0.00 H new ATOM 723 N ASP A 52 1.303 5.799 -1.891 1.00 0.00 N ATOM 724 CA ASP A 52 0.532 4.563 -1.814 1.00 0.00 C ATOM 725 C ASP A 52 0.801 3.678 -3.027 1.00 0.00 C ATOM 726 O ASP A 52 -0.124 3.272 -3.729 1.00 0.00 O ATOM 727 CB ASP A 52 -0.962 4.875 -1.716 1.00 0.00 C ATOM 728 CG ASP A 52 -1.301 5.706 -0.495 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.781 5.396 0.597 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.089 6.667 -0.630 1.00 0.00 O ATOM 0 H ASP A 52 1.621 6.155 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 52 0.843 4.025 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.279 5.407 -2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.524 3.941 -1.684 1.00 0.00 H new ATOM 735 N MET A 53 2.075 3.384 -3.268 1.00 0.00 N ATOM 736 CA MET A 53 2.465 2.547 -4.396 1.00 0.00 C ATOM 737 C MET A 53 2.519 1.078 -3.990 1.00 0.00 C ATOM 738 O MET A 53 3.286 0.696 -3.107 1.00 0.00 O ATOM 739 CB MET A 53 3.826 2.988 -4.938 1.00 0.00 C ATOM 740 CG MET A 53 4.062 2.589 -6.386 1.00 0.00 C ATOM 741 SD MET A 53 5.556 3.325 -7.075 1.00 0.00 S ATOM 742 CE MET A 53 6.781 2.103 -6.612 1.00 0.00 C ATOM 0 H MET A 53 2.854 3.713 -2.697 1.00 0.00 H new ATOM 0 HA MET A 53 1.715 2.662 -5.178 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.909 4.071 -4.850 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.612 2.557 -4.318 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.133 1.503 -6.453 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.203 2.890 -6.986 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.779 2.495 -6.809 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.684 1.874 -5.551 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.627 1.195 -7.194 1.00 0.00 H new ATOM 752 N ASN A 54 1.698 0.259 -4.640 1.00 0.00 N ATOM 753 CA ASN A 54 1.652 -1.169 -4.345 1.00 0.00 C ATOM 754 C ASN A 54 2.840 -1.893 -4.971 1.00 0.00 C ATOM 755 O ASN A 54 3.005 -1.897 -6.191 1.00 0.00 O ATOM 756 CB ASN A 54 0.343 -1.774 -4.858 1.00 0.00 C ATOM 757 CG ASN A 54 -0.053 -1.228 -6.216 1.00 0.00 C ATOM 758 OD1 ASN A 54 0.293 -1.796 -7.252 1.00 0.00 O ATOM 759 ND2 ASN A 54 -0.784 -0.119 -6.217 1.00 0.00 N ATOM 0 H ASN A 54 1.056 0.559 -5.374 1.00 0.00 H new ATOM 0 HA ASN A 54 1.703 -1.293 -3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.447 -2.857 -4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.453 -1.571 -4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.081 0.295 -7.101 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.048 0.318 -5.334 1.00 0.00 H new ATOM 766 N VAL A 55 3.665 -2.505 -4.127 1.00 0.00 N ATOM 767 CA VAL A 55 4.837 -3.233 -4.597 1.00 0.00 C ATOM 768 C VAL A 55 5.102 -4.463 -3.735 1.00 0.00 C ATOM 769 O VAL A 55 4.484 -4.643 -2.685 1.00 0.00 O ATOM 770 CB VAL A 55 6.091 -2.340 -4.596 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.943 -1.211 -5.606 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.351 -1.788 -3.202 1.00 0.00 C ATOM 0 H VAL A 55 3.543 -2.511 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 55 4.625 -3.547 -5.619 1.00 0.00 H new ATOM 0 HB VAL A 55 6.948 -2.947 -4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.839 -0.590 -5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.808 -1.630 -6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.076 -0.603 -5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.241 -1.159 -3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.495 -1.196 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.504 -2.613 -2.507 1.00 0.00 H new ATOM 782 N HIS A 56 6.024 -5.307 -4.186 1.00 0.00 N ATOM 783 CA HIS A 56 6.372 -6.520 -3.455 1.00 0.00 C ATOM 784 C HIS A 56 7.357 -6.214 -2.331 1.00 0.00 C ATOM 785 O HIS A 56 8.022 -5.177 -2.338 1.00 0.00 O ATOM 786 CB HIS A 56 6.971 -7.559 -4.404 1.00 0.00 C ATOM 787 CG HIS A 56 5.965 -8.179 -5.324 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.957 -7.964 -6.686 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.931 -9.015 -5.071 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.960 -8.638 -7.230 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.322 -9.285 -6.272 1.00 0.00 N ATOM 0 H HIS A 56 6.543 -5.174 -5.054 1.00 0.00 H new ATOM 0 HA HIS A 56 5.460 -6.923 -3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.753 -7.088 -4.999 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.447 -8.344 -3.817 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.639 -9.398 -4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.709 -8.657 -8.280 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.509 -9.887 -6.403 1.00 0.00 H new ATOM 799 N LYS A 57 7.447 -7.121 -1.365 1.00 0.00 N ATOM 800 CA LYS A 57 8.351 -6.949 -0.234 1.00 0.00 C ATOM 801 C LYS A 57 9.801 -6.887 -0.701 1.00 0.00 C ATOM 802 O LYS A 57 10.610 -6.145 -0.144 1.00 0.00 O ATOM 803 CB LYS A 57 8.174 -8.095 0.765 1.00 0.00 C ATOM 804 CG LYS A 57 8.465 -7.699 2.203 1.00 0.00 C ATOM 805 CD LYS A 57 7.213 -7.209 2.910 1.00 0.00 C ATOM 806 CE LYS A 57 7.388 -7.215 4.421 1.00 0.00 C ATOM 807 NZ LYS A 57 8.429 -6.246 4.862 1.00 0.00 N ATOM 0 H LYS A 57 6.904 -7.984 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 57 8.105 -6.007 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.152 -8.468 0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.832 -8.917 0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.877 -8.553 2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.223 -6.916 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.976 -6.200 2.574 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.369 -7.842 2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.439 -6.970 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.661 -8.217 4.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.215 -5.922 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.361 -6.708 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.439 -5.430 4.217 1.00 0.00 H new ATOM 821 N GLN A 58 10.122 -7.669 -1.726 1.00 0.00 N ATOM 822 CA GLN A 58 11.476 -7.701 -2.268 1.00 0.00 C ATOM 823 C GLN A 58 11.655 -6.638 -3.347 1.00 0.00 C ATOM 824 O GLN A 58 12.773 -6.372 -3.791 1.00 0.00 O ATOM 825 CB GLN A 58 11.785 -9.085 -2.842 1.00 0.00 C ATOM 826 CG GLN A 58 10.818 -9.522 -3.931 1.00 0.00 C ATOM 827 CD GLN A 58 9.601 -10.236 -3.377 1.00 0.00 C ATOM 828 OE1 GLN A 58 9.443 -10.369 -2.163 1.00 0.00 O ATOM 829 NE2 GLN A 58 8.731 -10.699 -4.267 1.00 0.00 N ATOM 0 H GLN A 58 9.464 -8.289 -2.198 1.00 0.00 H new ATOM 0 HA GLN A 58 12.171 -7.489 -1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.797 -9.084 -3.246 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.765 -9.817 -2.035 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.496 -8.648 -4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.335 -10.181 -4.628 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.902 -10.566 -5.264 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.892 -11.187 -3.954 1.00 0.00 H new ATOM 838 N CYS A 59 10.549 -6.033 -3.764 1.00 0.00 N ATOM 839 CA CYS A 59 10.583 -4.999 -4.791 1.00 0.00 C ATOM 840 C CYS A 59 10.926 -3.641 -4.185 1.00 0.00 C ATOM 841 O CYS A 59 11.531 -2.792 -4.840 1.00 0.00 O ATOM 842 CB CYS A 59 9.236 -4.922 -5.512 1.00 0.00 C ATOM 843 SG CYS A 59 9.107 -6.012 -6.966 1.00 0.00 S ATOM 0 H CYS A 59 9.617 -6.241 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 59 11.358 -5.263 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.444 -5.178 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.063 -3.893 -5.826 1.00 0.00 H new ATOM 0 HG CYS A 59 9.657 -5.434 -7.992 1.00 0.00 H new ATOM 848 N VAL A 60 10.536 -3.444 -2.930 1.00 0.00 N ATOM 849 CA VAL A 60 10.803 -2.191 -2.234 1.00 0.00 C ATOM 850 C VAL A 60 12.299 -1.903 -2.176 1.00 0.00 C ATOM 851 O VAL A 60 12.715 -0.750 -2.056 1.00 0.00 O ATOM 852 CB VAL A 60 10.239 -2.213 -0.801 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.771 -2.608 -0.811 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.049 -3.158 0.075 1.00 0.00 C ATOM 0 H VAL A 60 10.034 -4.136 -2.374 1.00 0.00 H new ATOM 0 HA VAL A 60 10.306 -1.403 -2.799 1.00 0.00 H new ATOM 0 HB VAL A 60 10.317 -1.210 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.390 -2.618 0.210 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.205 -1.889 -1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.664 -3.601 -1.248 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.637 -3.162 1.084 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.005 -4.165 -0.339 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.086 -2.825 0.108 1.00 0.00 H new ATOM 864 N ILE A 61 13.103 -2.957 -2.262 1.00 0.00 N ATOM 865 CA ILE A 61 14.553 -2.817 -2.220 1.00 0.00 C ATOM 866 C ILE A 61 15.105 -2.410 -3.582 1.00 0.00 C ATOM 867 O ILE A 61 16.212 -1.883 -3.682 1.00 0.00 O ATOM 868 CB ILE A 61 15.232 -4.125 -1.774 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.714 -3.881 -1.477 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.070 -5.197 -2.841 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.314 -4.891 -0.525 1.00 0.00 C ATOM 0 H ILE A 61 12.775 -3.918 -2.361 1.00 0.00 H new ATOM 0 HA ILE A 61 14.774 -2.036 -1.492 1.00 0.00 H new ATOM 0 HB ILE A 61 14.750 -4.474 -0.861 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.272 -3.900 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.832 -2.882 -1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.555 -6.115 -2.511 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.010 -5.387 -3.008 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.529 -4.858 -3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.366 -4.656 -0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.782 -4.856 0.425 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.228 -5.890 -0.953 1.00 0.00 H new ATOM 883 N ASN A 62 14.324 -2.657 -4.629 1.00 0.00 N ATOM 884 CA ASN A 62 14.735 -2.314 -5.986 1.00 0.00 C ATOM 885 C ASN A 62 14.183 -0.952 -6.394 1.00 0.00 C ATOM 886 O ASN A 62 14.743 -0.276 -7.257 1.00 0.00 O ATOM 887 CB ASN A 62 14.259 -3.385 -6.970 1.00 0.00 C ATOM 888 CG ASN A 62 14.999 -4.698 -6.799 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.041 -4.920 -7.414 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.461 -5.574 -5.959 1.00 0.00 N ATOM 0 H ASN A 62 13.404 -3.093 -4.564 1.00 0.00 H new ATOM 0 HA ASN A 62 15.824 -2.266 -6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.191 -3.553 -6.832 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.396 -3.024 -7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.914 -6.474 -5.802 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.595 -5.347 -5.470 1.00 0.00 H new ATOM 897 N VAL A 63 13.080 -0.554 -5.766 1.00 0.00 N ATOM 898 CA VAL A 63 12.453 0.729 -6.062 1.00 0.00 C ATOM 899 C VAL A 63 13.401 1.885 -5.765 1.00 0.00 C ATOM 900 O VAL A 63 14.042 1.942 -4.715 1.00 0.00 O ATOM 901 CB VAL A 63 11.158 0.920 -5.251 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.637 2.341 -5.404 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.106 -0.091 -5.682 1.00 0.00 C ATOM 0 H VAL A 63 12.603 -1.101 -5.050 1.00 0.00 H new ATOM 0 HA VAL A 63 12.211 0.726 -7.125 1.00 0.00 H new ATOM 0 HB VAL A 63 11.381 0.752 -4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.721 2.457 -4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.387 3.044 -5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.428 2.541 -6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.197 0.058 -5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.884 0.044 -6.741 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.482 -1.101 -5.516 1.00 0.00 H new ATOM 913 N PRO A 64 13.493 2.833 -6.710 1.00 0.00 N ATOM 914 CA PRO A 64 14.360 4.007 -6.573 1.00 0.00 C ATOM 915 C PRO A 64 13.856 4.978 -5.510 1.00 0.00 C ATOM 916 O PRO A 64 12.720 4.872 -5.048 1.00 0.00 O ATOM 917 CB PRO A 64 14.303 4.654 -7.959 1.00 0.00 C ATOM 918 CG PRO A 64 13.001 4.211 -8.531 1.00 0.00 C ATOM 919 CD PRO A 64 12.758 2.830 -7.986 1.00 0.00 C ATOM 0 HA PRO A 64 15.367 3.736 -6.256 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.356 5.741 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.138 4.332 -8.581 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.198 4.890 -8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.037 4.200 -9.620 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.695 2.638 -7.837 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.130 2.060 -8.662 1.00 0.00 H new ATOM 927 N SER A 65 14.707 5.924 -5.128 1.00 0.00 N ATOM 928 CA SER A 65 14.349 6.912 -4.117 1.00 0.00 C ATOM 929 C SER A 65 13.557 8.059 -4.736 1.00 0.00 C ATOM 930 O SER A 65 13.719 9.219 -4.354 1.00 0.00 O ATOM 931 CB SER A 65 15.607 7.455 -3.436 1.00 0.00 C ATOM 932 OG SER A 65 16.022 6.606 -2.380 1.00 0.00 O ATOM 0 H SER A 65 15.650 6.027 -5.503 1.00 0.00 H new ATOM 0 HA SER A 65 13.723 6.422 -3.371 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.409 7.549 -4.168 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.412 8.455 -3.048 1.00 0.00 H new ATOM 0 HG SER A 65 16.829 6.974 -1.962 1.00 0.00 H new ATOM 938 N LEU A 66 12.699 7.728 -5.695 1.00 0.00 N ATOM 939 CA LEU A 66 11.879 8.729 -6.368 1.00 0.00 C ATOM 940 C LEU A 66 10.443 8.691 -5.857 1.00 0.00 C ATOM 941 O LEU A 66 9.586 8.018 -6.431 1.00 0.00 O ATOM 942 CB LEU A 66 11.901 8.501 -7.881 1.00 0.00 C ATOM 943 CG LEU A 66 13.169 8.947 -8.609 1.00 0.00 C ATOM 944 CD1 LEU A 66 13.050 10.397 -9.049 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.390 8.756 -7.720 1.00 0.00 C ATOM 0 H LEU A 66 12.553 6.774 -6.024 1.00 0.00 H new ATOM 0 HA LEU A 66 12.296 9.712 -6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.753 7.438 -8.070 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.051 9.024 -8.319 1.00 0.00 H new ATOM 0 HG LEU A 66 13.291 8.328 -9.498 1.00 0.00 H new ATOM 0 HD11 LEU A 66 13.962 10.697 -9.565 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.200 10.504 -9.723 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.903 11.032 -8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.283 9.079 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.276 9.349 -6.813 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.486 7.703 -7.455 1.00 0.00 H new ATOM 957 N CYS A 67 10.186 9.419 -4.775 1.00 0.00 N ATOM 958 CA CYS A 67 8.853 9.470 -4.187 1.00 0.00 C ATOM 959 C CYS A 67 8.358 10.910 -4.086 1.00 0.00 C ATOM 960 O CYS A 67 9.145 11.836 -3.890 1.00 0.00 O ATOM 961 CB CYS A 67 8.860 8.824 -2.800 1.00 0.00 C ATOM 962 SG CYS A 67 7.213 8.692 -2.033 1.00 0.00 S ATOM 0 H CYS A 67 10.884 9.982 -4.288 1.00 0.00 H new ATOM 0 HA CYS A 67 8.175 8.915 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.294 7.827 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.509 9.404 -2.144 1.00 0.00 H new ATOM 0 HG CYS A 67 6.536 7.750 -2.619 1.00 0.00 H new