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 156:sc= -0.355 USER MOD Set 1.2: A 33 HIS :FLIP no HD1:sc= 0.482 F(o=-7.4,f=-5.5) USER MOD Set 1.3: A 34 CYS SG : rot -46:sc= 0.258 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -6.11! C(o=-5.5!,f=-7.4!) USER MOD Set 1.5: A 59 CYS SG : rot -83:sc= 0.26 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -5.28 K(o=-13,f=-18!) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= -2.29! USER MOD Set 2.3: A 51 CYS SG : rot -68:sc= -1.35! USER MOD Set 2.4: A 67 CYS SG : rot 55:sc= -3.75! USER MOD Set 3.1: A 46 MET CE :methyl -124:sc= -0.503 (180deg=-0.941) USER MOD Set 3.2: A 57 LYS NZ :NH3+ -174:sc= 0.0115 (180deg=-0.0841) USER MOD Single : A 16 SER OG : rot 31:sc= 0.0129 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 23 HIS : no HD1:sc= -0.0329 X(o=-0.033,f=-0.033) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 25 TYR OH : rot 165:sc= -0.879 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 148:sc= 0.683 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= -2.21 X(o=-2.2,f=-2.3!) USER MOD Single : A 44 GLN :FLIP amide:sc= -1.16! C(o=-1.7!,f=-1.2!) 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 -167:sc= -0.925 (180deg=-1.31) USER MOD Single : A 54 ASN : amide:sc= -0.58 K(o=-0.58,f=-2.1!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -0.0576 X(o=-0.058,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0576 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.750 12.745 -0.123 1.00 0.00 N ATOM 176 CA SER A 16 12.214 11.930 -1.206 1.00 0.00 C ATOM 177 C SER A 16 12.335 10.444 -0.880 1.00 0.00 C ATOM 178 O SER A 16 12.632 9.627 -1.751 1.00 0.00 O ATOM 179 CB SER A 16 12.945 12.237 -2.515 1.00 0.00 C ATOM 180 OG SER A 16 12.684 13.562 -2.945 1.00 0.00 O ATOM 0 HA SER A 16 11.158 12.174 -1.322 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.018 12.100 -2.377 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.630 11.533 -3.285 1.00 0.00 H new ATOM 0 HG SER A 16 12.533 14.135 -2.165 1.00 0.00 H new ATOM 186 N LYS A 17 12.104 10.102 0.383 1.00 0.00 N ATOM 187 CA LYS A 17 12.186 8.716 0.828 1.00 0.00 C ATOM 188 C LYS A 17 10.823 8.037 0.746 1.00 0.00 C ATOM 189 O LYS A 17 9.787 8.703 0.712 1.00 0.00 O ATOM 190 CB LYS A 17 12.715 8.650 2.263 1.00 0.00 C ATOM 191 CG LYS A 17 14.231 8.665 2.354 1.00 0.00 C ATOM 192 CD LYS A 17 14.809 7.263 2.261 1.00 0.00 C ATOM 193 CE LYS A 17 14.694 6.524 3.586 1.00 0.00 C ATOM 194 NZ LYS A 17 15.756 6.936 4.545 1.00 0.00 N ATOM 0 H LYS A 17 11.858 10.766 1.117 1.00 0.00 H new ATOM 0 HA LYS A 17 12.875 8.189 0.168 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.317 9.494 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.340 7.744 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.638 9.281 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.535 9.123 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.287 6.704 1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.856 7.319 1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.715 6.715 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.760 5.450 3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.643 6.410 5.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.690 6.730 4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.677 7.956 4.733 1.00 0.00 H new ATOM 208 N HIS A 18 10.829 6.708 0.715 1.00 0.00 N ATOM 209 CA HIS A 18 9.593 5.939 0.639 1.00 0.00 C ATOM 210 C HIS A 18 9.188 5.422 2.017 1.00 0.00 C ATOM 211 O HIS A 18 10.035 5.011 2.810 1.00 0.00 O ATOM 212 CB HIS A 18 9.754 4.767 -0.330 1.00 0.00 C ATOM 213 CG HIS A 18 9.470 5.126 -1.756 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.193 5.277 -2.254 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.307 5.366 -2.793 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.257 5.593 -3.535 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.529 5.653 -3.887 1.00 0.00 N ATOM 0 H HIS A 18 11.677 6.142 0.741 1.00 0.00 H new ATOM 0 HA HIS A 18 8.807 6.599 0.272 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.771 4.382 -0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.086 3.961 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.386 5.337 -2.765 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.413 5.772 -4.184 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.876 5.876 -4.820 1.00 0.00 H new ATOM 225 N LYS A 19 7.889 5.447 2.294 1.00 0.00 N ATOM 226 CA LYS A 19 7.371 4.981 3.575 1.00 0.00 C ATOM 227 C LYS A 19 6.591 3.682 3.407 1.00 0.00 C ATOM 228 O LYS A 19 5.605 3.443 4.105 1.00 0.00 O ATOM 229 CB LYS A 19 6.474 6.050 4.205 1.00 0.00 C ATOM 230 CG LYS A 19 7.237 7.251 4.733 1.00 0.00 C ATOM 231 CD LYS A 19 6.300 8.296 5.314 1.00 0.00 C ATOM 232 CE LYS A 19 6.866 9.700 5.161 1.00 0.00 C ATOM 233 NZ LYS A 19 6.105 10.696 5.966 1.00 0.00 N ATOM 0 H LYS A 19 7.175 5.785 1.648 1.00 0.00 H new ATOM 0 HA LYS A 19 8.218 4.792 4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.750 6.388 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.908 5.602 5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.942 6.927 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.823 7.694 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.333 8.236 4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.128 8.085 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.911 9.706 5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.843 9.988 4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.522 11.640 5.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.113 10.709 5.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.148 10.435 6.972 1.00 0.00 H new ATOM 247 N PHE A 20 7.038 2.845 2.477 1.00 0.00 N ATOM 248 CA PHE A 20 6.382 1.568 2.217 1.00 0.00 C ATOM 249 C PHE A 20 6.089 0.832 3.521 1.00 0.00 C ATOM 250 O PHE A 20 7.000 0.347 4.192 1.00 0.00 O ATOM 251 CB PHE A 20 7.255 0.697 1.312 1.00 0.00 C ATOM 252 CG PHE A 20 7.413 1.246 -0.077 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.304 1.602 -0.827 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.672 1.406 -0.634 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.446 2.109 -2.105 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.821 1.913 -1.911 1.00 0.00 C ATOM 257 CZ PHE A 20 7.706 2.263 -2.648 1.00 0.00 C ATOM 0 H PHE A 20 7.852 3.028 1.890 1.00 0.00 H new ATOM 0 HA PHE A 20 5.437 1.770 1.713 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.240 0.589 1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.820 -0.301 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.316 1.482 -0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.547 1.131 -0.063 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.573 2.384 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.808 2.035 -2.332 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.820 2.656 -3.647 1.00 0.00 H new ATOM 267 N LYS A 21 4.810 0.754 3.875 1.00 0.00 N ATOM 268 CA LYS A 21 4.394 0.078 5.097 1.00 0.00 C ATOM 269 C LYS A 21 3.661 -1.221 4.778 1.00 0.00 C ATOM 270 O LYS A 21 2.706 -1.230 4.001 1.00 0.00 O ATOM 271 CB LYS A 21 3.493 0.993 5.930 1.00 0.00 C ATOM 272 CG LYS A 21 3.584 0.740 7.425 1.00 0.00 C ATOM 273 CD LYS A 21 2.565 -0.292 7.879 1.00 0.00 C ATOM 274 CE LYS A 21 2.763 -0.666 9.340 1.00 0.00 C ATOM 275 NZ LYS A 21 1.589 -1.400 9.888 1.00 0.00 N ATOM 0 H LYS A 21 4.044 1.151 3.332 1.00 0.00 H new ATOM 0 HA LYS A 21 5.289 -0.162 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.758 2.031 5.729 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.460 0.860 5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.588 0.397 7.676 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.422 1.674 7.963 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.559 0.102 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.649 -1.185 7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.656 -1.283 9.439 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.933 0.237 9.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.763 -1.637 10.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.741 -0.802 9.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.442 -2.275 9.345 1.00 0.00 H new ATOM 289 N ILE A 22 4.112 -2.315 5.383 1.00 0.00 N ATOM 290 CA ILE A 22 3.497 -3.618 5.164 1.00 0.00 C ATOM 291 C ILE A 22 2.027 -3.607 5.571 1.00 0.00 C ATOM 292 O ILE A 22 1.696 -3.370 6.733 1.00 0.00 O ATOM 293 CB ILE A 22 4.227 -4.724 5.948 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.606 -6.089 5.645 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.180 -4.435 7.441 1.00 0.00 C ATOM 296 CD1 ILE A 22 3.602 -6.437 4.172 1.00 0.00 C ATOM 0 H ILE A 22 4.901 -2.325 6.029 1.00 0.00 H new ATOM 0 HA ILE A 22 3.575 -3.829 4.097 1.00 0.00 H new ATOM 0 HB ILE A 22 5.271 -4.742 5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.154 -6.858 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.581 -6.104 6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.700 -5.226 7.981 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.664 -3.479 7.642 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.142 -4.393 7.771 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.147 -7.418 4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.029 -5.689 3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.626 -6.455 3.800 1.00 0.00 H new ATOM 308 N HIS A 23 1.150 -3.866 4.607 1.00 0.00 N ATOM 309 CA HIS A 23 -0.286 -3.889 4.866 1.00 0.00 C ATOM 310 C HIS A 23 -0.968 -4.982 4.048 1.00 0.00 C ATOM 311 O HIS A 23 -0.406 -5.486 3.075 1.00 0.00 O ATOM 312 CB HIS A 23 -0.905 -2.530 4.539 1.00 0.00 C ATOM 313 CG HIS A 23 -2.181 -2.261 5.276 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.227 -1.991 6.627 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.463 -2.220 4.842 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.482 -1.797 6.993 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.252 -1.930 5.928 1.00 0.00 N ATOM 0 H HIS A 23 1.408 -4.063 3.640 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.437 -4.104 5.924 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.186 -1.746 4.776 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.095 -2.475 3.467 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.802 -2.385 3.830 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.820 -1.569 7.993 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.267 -1.833 5.914 1.00 0.00 H new ATOM 325 N THR A 24 -2.182 -5.345 4.451 1.00 0.00 N ATOM 326 CA THR A 24 -2.939 -6.379 3.758 1.00 0.00 C ATOM 327 C THR A 24 -3.896 -5.770 2.739 1.00 0.00 C ATOM 328 O THR A 24 -4.514 -4.737 2.994 1.00 0.00 O ATOM 329 CB THR A 24 -3.743 -7.245 4.746 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.920 -7.609 5.860 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.267 -8.500 4.065 1.00 0.00 C ATOM 0 H THR A 24 -2.661 -4.938 5.254 1.00 0.00 H new ATOM 0 HA THR A 24 -2.214 -7.008 3.242 1.00 0.00 H new ATOM 0 HB THR A 24 -4.593 -6.661 5.098 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.439 -8.158 6.484 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.831 -9.095 4.783 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.917 -8.220 3.236 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.429 -9.086 3.687 1.00 0.00 H new ATOM 339 N TYR A 25 -4.014 -6.418 1.585 1.00 0.00 N ATOM 340 CA TYR A 25 -4.894 -5.938 0.526 1.00 0.00 C ATOM 341 C TYR A 25 -6.142 -6.811 0.419 1.00 0.00 C ATOM 342 O TYR A 25 -6.064 -7.982 0.051 1.00 0.00 O ATOM 343 CB TYR A 25 -4.154 -5.920 -0.812 1.00 0.00 C ATOM 344 CG TYR A 25 -2.842 -5.170 -0.768 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.771 -5.648 -0.022 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.672 -3.984 -1.472 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.571 -4.967 0.022 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.475 -3.297 -1.435 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.427 -3.792 -0.687 1.00 0.00 C ATOM 350 OH TYR A 25 0.767 -3.109 -0.646 1.00 0.00 O ATOM 0 H TYR A 25 -3.512 -7.277 1.359 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.202 -4.923 0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.966 -6.946 -1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.797 -5.467 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.880 -6.568 0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.490 -3.593 -2.058 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.251 -5.352 0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.360 -2.377 -1.989 1.00 0.00 H new ATOM 0 HH TYR A 25 0.791 -2.448 -1.369 1.00 0.00 H new ATOM 360 N GLY A 26 -7.293 -6.229 0.742 1.00 0.00 N ATOM 361 CA GLY A 26 -8.541 -6.966 0.675 1.00 0.00 C ATOM 362 C GLY A 26 -8.839 -7.475 -0.721 1.00 0.00 C ATOM 363 O GLY A 26 -9.747 -8.284 -0.913 1.00 0.00 O ATOM 0 H GLY A 26 -7.383 -5.260 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.499 -7.809 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.357 -6.324 1.006 1.00 0.00 H new ATOM 367 N SER A 27 -8.075 -6.999 -1.699 1.00 0.00 N ATOM 368 CA SER A 27 -8.266 -7.407 -3.086 1.00 0.00 C ATOM 369 C SER A 27 -6.926 -7.688 -3.759 1.00 0.00 C ATOM 370 O SER A 27 -5.883 -7.163 -3.367 1.00 0.00 O ATOM 371 CB SER A 27 -9.021 -6.324 -3.859 1.00 0.00 C ATOM 372 OG SER A 27 -8.149 -5.279 -4.254 1.00 0.00 O ATOM 0 H SER A 27 -7.318 -6.330 -1.557 1.00 0.00 H new ATOM 0 HA SER A 27 -8.855 -8.324 -3.091 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.491 -6.762 -4.739 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.821 -5.920 -3.238 1.00 0.00 H new ATOM 0 HG SER A 27 -8.655 -4.600 -4.748 1.00 0.00 H new ATOM 378 N PRO A 28 -6.953 -8.537 -4.797 1.00 0.00 N ATOM 379 CA PRO A 28 -5.749 -8.907 -5.548 1.00 0.00 C ATOM 380 C PRO A 28 -5.207 -7.751 -6.381 1.00 0.00 C ATOM 381 O PRO A 28 -5.689 -7.485 -7.483 1.00 0.00 O ATOM 382 CB PRO A 28 -6.233 -10.040 -6.457 1.00 0.00 C ATOM 383 CG PRO A 28 -7.695 -9.800 -6.616 1.00 0.00 C ATOM 384 CD PRO A 28 -8.160 -9.199 -5.319 1.00 0.00 C ATOM 0 HA PRO A 28 -4.929 -9.191 -4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.722 -10.021 -7.419 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.038 -11.016 -6.012 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.891 -9.127 -7.450 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.223 -10.730 -6.826 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.972 -8.489 -5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.529 -9.961 -4.633 1.00 0.00 H new ATOM 392 N THR A 29 -4.200 -7.065 -5.848 1.00 0.00 N ATOM 393 CA THR A 29 -3.593 -5.937 -6.542 1.00 0.00 C ATOM 394 C THR A 29 -2.348 -6.369 -7.309 1.00 0.00 C ATOM 395 O THR A 29 -1.744 -7.397 -7.004 1.00 0.00 O ATOM 396 CB THR A 29 -3.212 -4.812 -5.560 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.910 -4.986 -4.322 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.540 -3.448 -6.147 1.00 0.00 C ATOM 0 H THR A 29 -3.788 -7.272 -4.938 1.00 0.00 H new ATOM 0 HA THR A 29 -4.337 -5.560 -7.244 1.00 0.00 H new ATOM 0 HB THR A 29 -2.138 -4.863 -5.381 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.358 -4.651 -3.585 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.262 -2.670 -5.436 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.984 -3.308 -7.074 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.609 -3.388 -6.352 1.00 0.00 H new ATOM 406 N PHE A 30 -1.970 -5.577 -8.307 1.00 0.00 N ATOM 407 CA PHE A 30 -0.796 -5.878 -9.119 1.00 0.00 C ATOM 408 C PHE A 30 0.347 -4.919 -8.800 1.00 0.00 C ATOM 409 O PHE A 30 0.160 -3.702 -8.766 1.00 0.00 O ATOM 410 CB PHE A 30 -1.145 -5.797 -10.607 1.00 0.00 C ATOM 411 CG PHE A 30 -1.851 -7.017 -11.124 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.234 -7.099 -11.092 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.133 -8.082 -11.643 1.00 0.00 C ATOM 414 CE1 PHE A 30 -3.886 -8.222 -11.567 1.00 0.00 C ATOM 415 CE2 PHE A 30 -1.779 -9.207 -12.120 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.158 -9.276 -12.083 1.00 0.00 C ATOM 0 H PHE A 30 -2.459 -4.722 -8.573 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.472 -6.892 -8.883 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.774 -4.923 -10.777 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.229 -5.647 -11.179 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.809 -6.277 -10.692 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.055 -8.033 -11.675 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.964 -8.275 -11.534 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.207 -10.030 -12.521 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.666 -10.153 -12.457 1.00 0.00 H new ATOM 426 N CYS A 31 1.530 -5.475 -8.567 1.00 0.00 N ATOM 427 CA CYS A 31 2.705 -4.672 -8.249 1.00 0.00 C ATOM 428 C CYS A 31 2.846 -3.507 -9.224 1.00 0.00 C ATOM 429 O CYS A 31 2.341 -3.558 -10.346 1.00 0.00 O ATOM 430 CB CYS A 31 3.966 -5.537 -8.285 1.00 0.00 C ATOM 431 SG CYS A 31 5.476 -4.674 -7.744 1.00 0.00 S ATOM 0 H CYS A 31 1.701 -6.480 -8.592 1.00 0.00 H new ATOM 0 HA CYS A 31 2.578 -4.270 -7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.813 -6.410 -7.651 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.114 -5.903 -9.301 1.00 0.00 H new ATOM 0 HG CYS A 31 6.347 -5.544 -7.327 1.00 0.00 H new ATOM 436 N ASP A 32 3.536 -2.459 -8.789 1.00 0.00 N ATOM 437 CA ASP A 32 3.746 -1.281 -9.623 1.00 0.00 C ATOM 438 C ASP A 32 5.157 -1.270 -10.202 1.00 0.00 C ATOM 439 O ASP A 32 5.405 -0.673 -11.251 1.00 0.00 O ATOM 440 CB ASP A 32 3.504 -0.006 -8.813 1.00 0.00 C ATOM 441 CG ASP A 32 3.002 1.138 -9.671 1.00 0.00 C ATOM 442 OD1 ASP A 32 1.995 0.947 -10.385 1.00 0.00 O ATOM 443 OD2 ASP A 32 3.616 2.225 -9.630 1.00 0.00 O ATOM 0 H ASP A 32 3.960 -2.401 -7.863 1.00 0.00 H new ATOM 0 HA ASP A 32 3.034 -1.319 -10.448 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.779 -0.211 -8.026 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.431 0.291 -8.323 1.00 0.00 H new ATOM 448 N HIS A 33 6.080 -1.933 -9.512 1.00 0.00 N ATOM 449 CA HIS A 33 7.468 -1.999 -9.958 1.00 0.00 C ATOM 450 C HIS A 33 7.629 -3.017 -11.082 1.00 0.00 C ATOM 451 O HIS A 33 7.848 -2.653 -12.238 1.00 0.00 O ATOM 452 CB HIS A 33 8.384 -2.361 -8.789 1.00 0.00 C ATOM 453 CG HIS A 33 9.805 -2.606 -9.196 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.479 -3.761 -9.407 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 10.706 -1.590 -9.432 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 11.761 -3.425 -9.764 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 11.872 -2.109 -9.772 1.00 0.00 N flip ATOM 0 H HIS A 33 5.892 -2.432 -8.642 1.00 0.00 H new ATOM 0 HA HIS A 33 7.749 -1.017 -10.339 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.358 -1.556 -8.055 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.996 -3.253 -8.297 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.492 -0.534 -9.351 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.550 -4.123 -10.000 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.715 -1.583 -10.002 1.00 0.00 H new ATOM 465 N CYS A 34 7.520 -4.296 -10.736 1.00 0.00 N ATOM 466 CA CYS A 34 7.655 -5.368 -11.714 1.00 0.00 C ATOM 467 C CYS A 34 6.364 -5.546 -12.508 1.00 0.00 C ATOM 468 O CYS A 34 6.385 -5.639 -13.734 1.00 0.00 O ATOM 469 CB CYS A 34 8.023 -6.679 -11.017 1.00 0.00 C ATOM 470 SG CYS A 34 6.768 -7.272 -9.838 1.00 0.00 S ATOM 0 H CYS A 34 7.338 -4.615 -9.784 1.00 0.00 H new ATOM 0 HA CYS A 34 8.452 -5.096 -12.406 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.187 -7.447 -11.773 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.967 -6.545 -10.489 1.00 0.00 H new ATOM 0 HG CYS A 34 6.379 -6.286 -9.086 1.00 0.00 H new ATOM 475 N GLY A 35 5.241 -5.592 -11.797 1.00 0.00 N ATOM 476 CA GLY A 35 3.956 -5.758 -12.451 1.00 0.00 C ATOM 477 C GLY A 35 3.491 -7.201 -12.456 1.00 0.00 C ATOM 478 O GLY A 35 3.261 -7.783 -13.517 1.00 0.00 O ATOM 0 H GLY A 35 5.198 -5.517 -10.781 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.212 -5.141 -11.946 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.025 -5.398 -13.478 1.00 0.00 H new ATOM 482 N SER A 36 3.352 -7.781 -11.268 1.00 0.00 N ATOM 483 CA SER A 36 2.916 -9.166 -11.140 1.00 0.00 C ATOM 484 C SER A 36 1.920 -9.318 -9.995 1.00 0.00 C ATOM 485 O SER A 36 2.192 -8.919 -8.862 1.00 0.00 O ATOM 486 CB SER A 36 4.120 -10.082 -10.909 1.00 0.00 C ATOM 487 OG SER A 36 4.904 -10.199 -12.083 1.00 0.00 O ATOM 0 H SER A 36 3.535 -7.313 -10.380 1.00 0.00 H new ATOM 0 HA SER A 36 2.422 -9.453 -12.068 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.731 -9.687 -10.098 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.776 -11.068 -10.598 1.00 0.00 H new ATOM 0 HG SER A 36 5.668 -10.788 -11.909 1.00 0.00 H new ATOM 493 N LEU A 37 0.764 -9.899 -10.298 1.00 0.00 N ATOM 494 CA LEU A 37 -0.275 -10.105 -9.295 1.00 0.00 C ATOM 495 C LEU A 37 0.336 -10.427 -7.935 1.00 0.00 C ATOM 496 O LEU A 37 1.222 -11.276 -7.826 1.00 0.00 O ATOM 497 CB LEU A 37 -1.211 -11.235 -9.726 1.00 0.00 C ATOM 498 CG LEU A 37 -2.586 -11.261 -9.057 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.522 -12.008 -7.734 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.104 -9.845 -8.848 1.00 0.00 C ATOM 0 H LEU A 37 0.523 -10.236 -11.230 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.847 -9.181 -9.206 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.355 -11.169 -10.804 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.715 -12.185 -9.529 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.279 -11.787 -9.714 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.509 -12.016 -7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.195 -13.033 -7.910 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.815 -11.511 -7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.083 -9.883 -8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.411 -9.294 -8.212 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.189 -9.343 -9.812 1.00 0.00 H new ATOM 512 N LEU A 38 -0.143 -9.746 -6.900 1.00 0.00 N ATOM 513 CA LEU A 38 0.355 -9.961 -5.546 1.00 0.00 C ATOM 514 C LEU A 38 -0.360 -11.133 -4.883 1.00 0.00 C ATOM 515 O LEU A 38 -1.534 -11.035 -4.525 1.00 0.00 O ATOM 516 CB LEU A 38 0.170 -8.695 -4.707 1.00 0.00 C ATOM 517 CG LEU A 38 0.884 -7.442 -5.216 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.119 -6.191 -4.813 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.311 -7.390 -4.690 1.00 0.00 C ATOM 0 H LEU A 38 -0.876 -9.040 -6.973 1.00 0.00 H new ATOM 0 HA LEU A 38 1.417 -10.196 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.896 -8.480 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.517 -8.900 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 38 0.921 -7.485 -6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.642 -5.309 -5.184 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.884 -6.224 -5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.049 -6.141 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.804 -6.492 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.297 -7.371 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.856 -8.270 -5.030 1.00 0.00 H new ATOM 531 N TYR A 39 0.355 -12.240 -4.720 1.00 0.00 N ATOM 532 CA TYR A 39 -0.211 -13.432 -4.100 1.00 0.00 C ATOM 533 C TYR A 39 -0.113 -13.354 -2.579 1.00 0.00 C ATOM 534 O TYR A 39 0.761 -12.679 -2.036 1.00 0.00 O ATOM 535 CB TYR A 39 0.506 -14.685 -4.605 1.00 0.00 C ATOM 536 CG TYR A 39 -0.012 -15.185 -5.935 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.170 -14.444 -7.096 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.683 -16.398 -6.030 1.00 0.00 C ATOM 539 CE1 TYR A 39 -0.302 -14.897 -8.313 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.157 -16.859 -7.243 1.00 0.00 C ATOM 541 CZ TYR A 39 -0.965 -16.104 -8.381 1.00 0.00 C ATOM 542 OH TYR A 39 -1.435 -16.559 -9.592 1.00 0.00 O ATOM 0 H TYR A 39 1.328 -12.337 -5.009 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.264 -13.489 -4.376 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.571 -14.472 -4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.402 -15.477 -3.863 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.689 -13.498 -7.046 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.837 -16.991 -5.140 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.152 -14.309 -9.206 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.675 -17.805 -7.300 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.877 -17.425 -9.467 1.00 0.00 H new ATOM 552 N GLY A 40 -1.016 -14.052 -1.898 1.00 0.00 N ATOM 553 CA GLY A 40 -1.015 -14.049 -0.446 1.00 0.00 C ATOM 554 C GLY A 40 -2.278 -13.444 0.134 1.00 0.00 C ATOM 555 O GLY A 40 -2.938 -12.629 -0.512 1.00 0.00 O ATOM 0 H GLY A 40 -1.748 -14.619 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.906 -15.071 -0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.151 -13.490 -0.088 1.00 0.00 H new ATOM 559 N LEU A 41 -2.616 -13.844 1.355 1.00 0.00 N ATOM 560 CA LEU A 41 -3.810 -13.337 2.022 1.00 0.00 C ATOM 561 C LEU A 41 -3.473 -12.141 2.907 1.00 0.00 C ATOM 562 O LEU A 41 -4.170 -11.126 2.888 1.00 0.00 O ATOM 563 CB LEU A 41 -4.457 -14.441 2.860 1.00 0.00 C ATOM 564 CG LEU A 41 -5.975 -14.355 3.027 1.00 0.00 C ATOM 565 CD1 LEU A 41 -6.353 -13.136 3.854 1.00 0.00 C ATOM 566 CD2 LEU A 41 -6.659 -14.312 1.668 1.00 0.00 C ATOM 0 H LEU A 41 -2.080 -14.517 1.903 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.514 -13.011 1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.215 -15.402 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.002 -14.432 3.850 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.314 -15.246 3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.437 -13.091 3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.893 -13.208 4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.001 -12.234 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.739 -14.251 1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.314 -13.439 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.415 -15.216 1.109 1.00 0.00 H new ATOM 578 N ILE A 42 -2.400 -12.268 3.680 1.00 0.00 N ATOM 579 CA ILE A 42 -1.968 -11.197 4.569 1.00 0.00 C ATOM 580 C ILE A 42 -0.526 -10.793 4.284 1.00 0.00 C ATOM 581 O ILE A 42 0.317 -11.636 3.975 1.00 0.00 O ATOM 582 CB ILE A 42 -2.091 -11.609 6.048 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.487 -10.533 6.952 1.00 0.00 C ATOM 584 CG2 ILE A 42 -1.410 -12.950 6.283 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.904 -10.657 8.401 1.00 0.00 C ATOM 0 H ILE A 42 -1.814 -13.102 3.709 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.624 -10.347 4.381 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.148 -11.712 6.294 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.400 -10.586 6.889 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.781 -9.551 6.581 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.505 -13.228 7.333 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.882 -13.711 5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.354 -12.873 6.023 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.438 -9.862 8.983 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.988 -10.574 8.476 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.586 -11.625 8.790 1.00 0.00 H new ATOM 597 N HIS A 43 -0.248 -9.497 4.391 1.00 0.00 N ATOM 598 CA HIS A 43 1.094 -8.981 4.147 1.00 0.00 C ATOM 599 C HIS A 43 1.600 -9.411 2.774 1.00 0.00 C ATOM 600 O HIS A 43 2.745 -9.840 2.631 1.00 0.00 O ATOM 601 CB HIS A 43 2.055 -9.466 5.233 1.00 0.00 C ATOM 602 CG HIS A 43 1.622 -9.106 6.621 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.779 -9.950 7.700 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.037 -7.985 7.103 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.306 -9.364 8.786 1.00 0.00 C ATOM 606 NE2 HIS A 43 0.851 -8.170 8.451 1.00 0.00 N ATOM 0 H HIS A 43 -0.934 -8.786 4.645 1.00 0.00 H new ATOM 0 HA HIS A 43 1.048 -7.892 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.154 -10.549 5.162 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.042 -9.043 5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.767 -7.108 6.534 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.294 -9.789 9.779 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.430 -7.495 9.090 1.00 0.00 H new ATOM 614 N GLN A 44 0.740 -9.293 1.768 1.00 0.00 N ATOM 615 CA GLN A 44 1.100 -9.671 0.407 1.00 0.00 C ATOM 616 C GLN A 44 2.273 -8.837 -0.098 1.00 0.00 C ATOM 617 O GLN A 44 3.288 -9.376 -0.537 1.00 0.00 O ATOM 618 CB GLN A 44 -0.100 -9.503 -0.527 1.00 0.00 C ATOM 619 CG GLN A 44 -1.274 -10.403 -0.177 1.00 0.00 C ATOM 620 CD GLN A 44 -2.539 -10.029 -0.923 1.00 0.00 C ATOM 621 OE1 GLN A 44 -3.544 -9.563 -0.190 1.00 0.00 O flip ATOM 622 NE2 GLN A 44 -2.614 -10.157 -2.146 1.00 0.00 N flip ATOM 0 H GLN A 44 -0.211 -8.939 1.870 1.00 0.00 H new ATOM 0 HA GLN A 44 1.400 -10.719 0.416 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.429 -8.464 -0.500 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.214 -9.711 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.015 -11.437 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.460 -10.350 0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.818 -10.519 -2.671 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.472 -9.901 -2.634 1.00 0.00 H new ATOM 631 N GLY A 45 2.125 -7.517 -0.032 1.00 0.00 N ATOM 632 CA GLY A 45 3.179 -6.629 -0.486 1.00 0.00 C ATOM 633 C GLY A 45 3.346 -5.420 0.413 1.00 0.00 C ATOM 634 O GLY A 45 3.023 -5.471 1.599 1.00 0.00 O ATOM 0 H GLY A 45 1.294 -7.047 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.119 -7.179 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.958 -6.296 -1.500 1.00 0.00 H new ATOM 638 N MET A 46 3.853 -4.329 -0.153 1.00 0.00 N ATOM 639 CA MET A 46 4.063 -3.102 0.606 1.00 0.00 C ATOM 640 C MET A 46 3.396 -1.916 -0.083 1.00 0.00 C ATOM 641 O MET A 46 3.390 -1.821 -1.311 1.00 0.00 O ATOM 642 CB MET A 46 5.559 -2.832 0.778 1.00 0.00 C ATOM 643 CG MET A 46 6.354 -4.058 1.196 1.00 0.00 C ATOM 644 SD MET A 46 7.827 -3.639 2.147 1.00 0.00 S ATOM 645 CE MET A 46 7.090 -2.993 3.646 1.00 0.00 C ATOM 0 H MET A 46 4.126 -4.270 -1.134 1.00 0.00 H new ATOM 0 HA MET A 46 3.610 -3.231 1.589 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.961 -2.451 -0.161 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.695 -2.049 1.524 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.717 -4.714 1.790 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.647 -4.617 0.307 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.460 -1.984 3.828 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.006 -2.968 3.537 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.355 -3.634 4.487 1.00 0.00 H new ATOM 655 N LYS A 47 2.834 -1.013 0.714 1.00 0.00 N ATOM 656 CA LYS A 47 2.165 0.168 0.181 1.00 0.00 C ATOM 657 C LYS A 47 2.671 1.434 0.864 1.00 0.00 C ATOM 658 O LYS A 47 2.647 1.542 2.091 1.00 0.00 O ATOM 659 CB LYS A 47 0.651 0.047 0.363 1.00 0.00 C ATOM 660 CG LYS A 47 -0.140 1.086 -0.412 1.00 0.00 C ATOM 661 CD LYS A 47 -1.519 1.300 0.188 1.00 0.00 C ATOM 662 CE LYS A 47 -2.529 0.307 -0.366 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.811 0.337 0.391 1.00 0.00 N ATOM 0 H LYS A 47 2.829 -1.077 1.732 1.00 0.00 H new ATOM 0 HA LYS A 47 2.392 0.235 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.334 -0.947 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.413 0.137 1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.405 2.030 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.239 0.769 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.465 1.199 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.854 2.316 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.722 0.532 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.108 -0.698 -0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.472 -0.354 -0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.632 0.097 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.226 1.289 0.334 1.00 0.00 H new ATOM 677 N CYS A 48 3.127 2.392 0.063 1.00 0.00 N ATOM 678 CA CYS A 48 3.637 3.652 0.590 1.00 0.00 C ATOM 679 C CYS A 48 2.525 4.449 1.266 1.00 0.00 C ATOM 680 O CYS A 48 1.343 4.155 1.091 1.00 0.00 O ATOM 681 CB CYS A 48 4.264 4.481 -0.532 1.00 0.00 C ATOM 682 SG CYS A 48 5.329 5.839 0.052 1.00 0.00 S ATOM 0 H CYS A 48 3.154 2.319 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 48 4.400 3.424 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.852 3.822 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.468 4.898 -1.150 1.00 0.00 H new ATOM 0 HG CYS A 48 6.436 5.846 -0.630 1.00 0.00 H new ATOM 687 N ASP A 49 2.914 5.458 2.037 1.00 0.00 N ATOM 688 CA ASP A 49 1.951 6.299 2.739 1.00 0.00 C ATOM 689 C ASP A 49 1.879 7.686 2.108 1.00 0.00 C ATOM 690 O ASP A 49 0.970 8.465 2.396 1.00 0.00 O ATOM 691 CB ASP A 49 2.326 6.416 4.217 1.00 0.00 C ATOM 692 CG ASP A 49 1.164 6.880 5.074 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.923 8.104 5.135 1.00 0.00 O ATOM 694 OD2 ASP A 49 0.496 6.019 5.682 1.00 0.00 O ATOM 0 H ASP A 49 3.889 5.714 2.192 1.00 0.00 H new ATOM 0 HA ASP A 49 0.970 5.831 2.657 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.676 5.449 4.578 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.155 7.116 4.324 1.00 0.00 H new ATOM 699 N THR A 50 2.845 7.988 1.245 1.00 0.00 N ATOM 700 CA THR A 50 2.893 9.282 0.575 1.00 0.00 C ATOM 701 C THR A 50 2.525 9.151 -0.899 1.00 0.00 C ATOM 702 O THR A 50 1.859 10.020 -1.463 1.00 0.00 O ATOM 703 CB THR A 50 4.289 9.922 0.689 1.00 0.00 C ATOM 704 OG1 THR A 50 4.360 11.092 -0.135 1.00 0.00 O ATOM 705 CG2 THR A 50 5.372 8.937 0.274 1.00 0.00 C ATOM 0 H THR A 50 3.604 7.354 0.994 1.00 0.00 H new ATOM 0 HA THR A 50 2.166 9.923 1.073 1.00 0.00 H new ATOM 0 HB THR A 50 4.453 10.200 1.730 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.250 11.494 -0.056 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.349 9.412 0.363 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.334 8.061 0.921 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.210 8.632 -0.760 1.00 0.00 H new ATOM 713 N CYS A 51 2.961 8.060 -1.518 1.00 0.00 N ATOM 714 CA CYS A 51 2.678 7.814 -2.927 1.00 0.00 C ATOM 715 C CYS A 51 1.782 6.590 -3.097 1.00 0.00 C ATOM 716 O CYS A 51 1.347 6.276 -4.205 1.00 0.00 O ATOM 717 CB CYS A 51 3.981 7.619 -3.705 1.00 0.00 C ATOM 718 SG CYS A 51 4.762 5.993 -3.449 1.00 0.00 S ATOM 0 H CYS A 51 3.513 7.331 -1.066 1.00 0.00 H new ATOM 0 HA CYS A 51 2.154 8.684 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.780 7.751 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.685 8.399 -3.415 1.00 0.00 H new ATOM 0 HG CYS A 51 5.190 5.905 -2.225 1.00 0.00 H new ATOM 723 N ASP A 52 1.512 5.904 -1.992 1.00 0.00 N ATOM 724 CA ASP A 52 0.668 4.715 -2.017 1.00 0.00 C ATOM 725 C ASP A 52 0.964 3.865 -3.248 1.00 0.00 C ATOM 726 O ASP A 52 0.064 3.543 -4.023 1.00 0.00 O ATOM 727 CB ASP A 52 -0.809 5.112 -1.999 1.00 0.00 C ATOM 728 CG ASP A 52 -1.299 5.454 -0.606 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.307 4.553 0.258 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.676 6.623 -0.380 1.00 0.00 O ATOM 0 H ASP A 52 1.865 6.151 -1.068 1.00 0.00 H new ATOM 0 HA ASP A 52 0.888 4.124 -1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.960 5.969 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.407 4.294 -2.401 1.00 0.00 H new ATOM 735 N MET A 53 2.232 3.505 -3.422 1.00 0.00 N ATOM 736 CA MET A 53 2.646 2.692 -4.560 1.00 0.00 C ATOM 737 C MET A 53 2.836 1.236 -4.147 1.00 0.00 C ATOM 738 O MET A 53 3.815 0.891 -3.487 1.00 0.00 O ATOM 739 CB MET A 53 3.943 3.238 -5.159 1.00 0.00 C ATOM 740 CG MET A 53 4.236 2.713 -6.555 1.00 0.00 C ATOM 741 SD MET A 53 5.799 3.324 -7.213 1.00 0.00 S ATOM 742 CE MET A 53 6.906 1.996 -6.745 1.00 0.00 C ATOM 0 H MET A 53 2.990 3.763 -2.790 1.00 0.00 H new ATOM 0 HA MET A 53 1.859 2.738 -5.313 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.888 4.326 -5.193 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.774 2.981 -4.501 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.257 1.623 -6.532 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.426 3.002 -7.225 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.939 2.321 -6.872 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.735 1.730 -5.702 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.719 1.127 -7.376 1.00 0.00 H new ATOM 752 N ASN A 54 1.892 0.386 -4.539 1.00 0.00 N ATOM 753 CA ASN A 54 1.956 -1.033 -4.208 1.00 0.00 C ATOM 754 C ASN A 54 3.178 -1.686 -4.846 1.00 0.00 C ATOM 755 O ASN A 54 3.417 -1.543 -6.045 1.00 0.00 O ATOM 756 CB ASN A 54 0.683 -1.744 -4.672 1.00 0.00 C ATOM 757 CG ASN A 54 -0.547 -0.864 -4.554 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.838 -0.324 -3.487 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.275 -0.715 -5.655 1.00 0.00 N ATOM 0 H ASN A 54 1.074 0.655 -5.086 1.00 0.00 H new ATOM 0 HA ASN A 54 2.041 -1.125 -3.125 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.803 -2.059 -5.709 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.538 -2.647 -4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.113 -0.134 -5.637 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.996 -1.182 -6.518 1.00 0.00 H new ATOM 766 N VAL A 55 3.949 -2.404 -4.036 1.00 0.00 N ATOM 767 CA VAL A 55 5.146 -3.081 -4.521 1.00 0.00 C ATOM 768 C VAL A 55 5.529 -4.241 -3.609 1.00 0.00 C ATOM 769 O VAL A 55 5.367 -4.166 -2.390 1.00 0.00 O ATOM 770 CB VAL A 55 6.337 -2.109 -4.626 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.099 -1.090 -5.729 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.578 -1.417 -3.292 1.00 0.00 C ATOM 0 H VAL A 55 3.766 -2.532 -3.041 1.00 0.00 H new ATOM 0 HA VAL A 55 4.912 -3.466 -5.514 1.00 0.00 H new ATOM 0 HB VAL A 55 7.230 -2.681 -4.880 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.951 -0.412 -5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.979 -1.606 -6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.196 -0.520 -5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.423 -0.734 -3.384 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.688 -0.857 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.797 -2.164 -2.529 1.00 0.00 H new ATOM 782 N HIS A 56 6.039 -5.313 -4.206 1.00 0.00 N ATOM 783 CA HIS A 56 6.447 -6.490 -3.448 1.00 0.00 C ATOM 784 C HIS A 56 7.481 -6.121 -2.388 1.00 0.00 C ATOM 785 O HIS A 56 8.082 -5.048 -2.438 1.00 0.00 O ATOM 786 CB HIS A 56 7.018 -7.554 -4.385 1.00 0.00 C ATOM 787 CG HIS A 56 6.000 -8.143 -5.312 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.971 -7.875 -6.665 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.973 -8.993 -5.076 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.968 -8.533 -7.220 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.347 -9.219 -6.277 1.00 0.00 N ATOM 0 H HIS A 56 6.180 -5.391 -5.213 1.00 0.00 H new ATOM 0 HA HIS A 56 5.566 -6.893 -2.948 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.822 -7.114 -4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.460 -8.352 -3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.697 -9.415 -4.121 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.701 -8.513 -8.266 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.534 -9.819 -6.418 1.00 0.00 H new ATOM 799 N LYS A 57 7.683 -7.018 -1.428 1.00 0.00 N ATOM 800 CA LYS A 57 8.644 -6.788 -0.356 1.00 0.00 C ATOM 801 C LYS A 57 10.069 -6.766 -0.898 1.00 0.00 C ATOM 802 O LYS A 57 10.943 -6.101 -0.343 1.00 0.00 O ATOM 803 CB LYS A 57 8.511 -7.872 0.716 1.00 0.00 C ATOM 804 CG LYS A 57 7.441 -7.576 1.752 1.00 0.00 C ATOM 805 CD LYS A 57 7.729 -8.278 3.069 1.00 0.00 C ATOM 806 CE LYS A 57 6.940 -7.662 4.214 1.00 0.00 C ATOM 807 NZ LYS A 57 7.501 -6.347 4.630 1.00 0.00 N ATOM 0 H LYS A 57 7.194 -7.911 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 57 8.429 -5.817 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.284 -8.822 0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.470 -7.992 1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.382 -6.500 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.470 -7.894 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.479 -9.335 2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.795 -8.220 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.901 -7.534 3.911 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.943 -8.343 5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.000 -6.008 5.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.513 -6.454 4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.382 -5.659 3.859 1.00 0.00 H new ATOM 821 N GLN A 58 10.295 -7.496 -1.986 1.00 0.00 N ATOM 822 CA GLN A 58 11.615 -7.558 -2.602 1.00 0.00 C ATOM 823 C GLN A 58 11.757 -6.502 -3.693 1.00 0.00 C ATOM 824 O GLN A 58 12.843 -6.294 -4.233 1.00 0.00 O ATOM 825 CB GLN A 58 11.862 -8.950 -3.188 1.00 0.00 C ATOM 826 CG GLN A 58 10.882 -9.330 -4.286 1.00 0.00 C ATOM 827 CD GLN A 58 11.202 -10.673 -4.914 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.847 -10.744 -5.960 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.751 -11.747 -4.277 1.00 0.00 N ATOM 0 H GLN A 58 9.582 -8.052 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 58 12.358 -7.359 -1.830 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.876 -8.993 -3.586 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.802 -9.688 -2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.873 -9.357 -3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.891 -8.561 -5.058 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.220 -11.642 -3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.935 -12.677 -4.652 1.00 0.00 H new ATOM 838 N CYS A 59 10.651 -5.837 -4.013 1.00 0.00 N ATOM 839 CA CYS A 59 10.651 -4.803 -5.040 1.00 0.00 C ATOM 840 C CYS A 59 11.072 -3.457 -4.457 1.00 0.00 C ATOM 841 O CYS A 59 11.684 -2.636 -5.140 1.00 0.00 O ATOM 842 CB CYS A 59 9.264 -4.685 -5.675 1.00 0.00 C ATOM 843 SG CYS A 59 9.007 -5.777 -7.109 1.00 0.00 S ATOM 0 H CYS A 59 9.744 -5.996 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 59 11.371 -5.088 -5.807 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.510 -4.911 -4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.105 -3.652 -5.985 1.00 0.00 H new ATOM 0 HG CYS A 59 9.499 -5.218 -8.174 1.00 0.00 H new ATOM 848 N VAL A 60 10.739 -3.238 -3.189 1.00 0.00 N ATOM 849 CA VAL A 60 11.083 -1.993 -2.512 1.00 0.00 C ATOM 850 C VAL A 60 12.581 -1.722 -2.589 1.00 0.00 C ATOM 851 O VAL A 60 13.008 -0.575 -2.730 1.00 0.00 O ATOM 852 CB VAL A 60 10.653 -2.021 -1.033 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.151 -2.232 -0.918 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.411 -3.102 -0.278 1.00 0.00 C ATOM 0 H VAL A 60 10.231 -3.907 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 60 10.545 -1.195 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 60 10.896 -1.058 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.865 -2.249 0.134 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.630 -1.418 -1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.880 -3.180 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 60 11.095 -3.107 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.202 -4.073 -0.726 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.481 -2.901 -0.331 1.00 0.00 H new ATOM 864 N ILE A 61 13.375 -2.783 -2.496 1.00 0.00 N ATOM 865 CA ILE A 61 14.826 -2.659 -2.556 1.00 0.00 C ATOM 866 C ILE A 61 15.283 -2.223 -3.944 1.00 0.00 C ATOM 867 O ILE A 61 16.364 -1.659 -4.104 1.00 0.00 O ATOM 868 CB ILE A 61 15.520 -3.985 -2.192 1.00 0.00 C ATOM 869 CG1 ILE A 61 17.025 -3.769 -2.027 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.244 -5.037 -3.256 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.701 -4.836 -1.194 1.00 0.00 C ATOM 0 H ILE A 61 13.038 -3.739 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 61 15.108 -1.899 -1.827 1.00 0.00 H new ATOM 0 HB ILE A 61 15.117 -4.341 -1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.490 -3.740 -3.012 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.196 -2.797 -1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.741 -5.968 -2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.170 -5.207 -3.329 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.623 -4.690 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.766 -4.619 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.263 -4.851 -0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.561 -5.809 -1.666 1.00 0.00 H new ATOM 883 N ASN A 62 14.450 -2.489 -4.946 1.00 0.00 N ATOM 884 CA ASN A 62 14.767 -2.123 -6.321 1.00 0.00 C ATOM 885 C ASN A 62 14.376 -0.676 -6.604 1.00 0.00 C ATOM 886 O ASN A 62 15.074 0.039 -7.323 1.00 0.00 O ATOM 887 CB ASN A 62 14.050 -3.057 -7.298 1.00 0.00 C ATOM 888 CG ASN A 62 14.675 -4.438 -7.342 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.455 -4.750 -8.243 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.334 -5.273 -6.368 1.00 0.00 N ATOM 0 H ASN A 62 13.551 -2.957 -4.831 1.00 0.00 H new ATOM 0 HA ASN A 62 15.844 -2.223 -6.457 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.002 -3.144 -7.010 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.071 -2.620 -8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.722 -6.216 -6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.684 -4.971 -5.642 1.00 0.00 H new ATOM 897 N VAL A 63 13.255 -0.249 -6.031 1.00 0.00 N ATOM 898 CA VAL A 63 12.771 1.113 -6.219 1.00 0.00 C ATOM 899 C VAL A 63 13.785 2.132 -5.712 1.00 0.00 C ATOM 900 O VAL A 63 14.401 1.960 -4.660 1.00 0.00 O ATOM 901 CB VAL A 63 11.429 1.337 -5.496 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.959 2.772 -5.675 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.382 0.357 -6.002 1.00 0.00 C ATOM 0 H VAL A 63 12.665 -0.827 -5.433 1.00 0.00 H new ATOM 0 HA VAL A 63 12.626 1.252 -7.290 1.00 0.00 H new ATOM 0 HB VAL A 63 11.576 1.159 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 63 10.010 2.911 -5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.702 3.453 -5.260 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.828 2.982 -6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.440 0.529 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.236 0.501 -7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.718 -0.663 -5.816 1.00 0.00 H new ATOM 913 N PRO A 64 13.964 3.220 -6.475 1.00 0.00 N ATOM 914 CA PRO A 64 14.903 4.289 -6.123 1.00 0.00 C ATOM 915 C PRO A 64 14.437 5.094 -4.914 1.00 0.00 C ATOM 916 O PRO A 64 13.258 5.428 -4.796 1.00 0.00 O ATOM 917 CB PRO A 64 14.925 5.169 -7.375 1.00 0.00 C ATOM 918 CG PRO A 64 13.611 4.923 -8.034 1.00 0.00 C ATOM 919 CD PRO A 64 13.263 3.490 -7.742 1.00 0.00 C ATOM 0 HA PRO A 64 15.881 3.897 -5.844 1.00 0.00 H new ATOM 0 HB2 PRO A 64 15.048 6.221 -7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.753 4.903 -8.032 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.847 5.597 -7.646 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.674 5.098 -9.108 1.00 0.00 H new ATOM 0 HD2 PRO A 64 12.187 3.350 -7.643 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.599 2.825 -8.537 1.00 0.00 H new ATOM 927 N SER A 65 15.370 5.402 -4.019 1.00 0.00 N ATOM 928 CA SER A 65 15.054 6.166 -2.818 1.00 0.00 C ATOM 929 C SER A 65 13.957 7.189 -3.097 1.00 0.00 C ATOM 930 O SER A 65 13.007 7.325 -2.325 1.00 0.00 O ATOM 931 CB SER A 65 16.305 6.873 -2.293 1.00 0.00 C ATOM 932 OG SER A 65 16.787 7.819 -3.231 1.00 0.00 O ATOM 0 H SER A 65 16.351 5.134 -4.103 1.00 0.00 H new ATOM 0 HA SER A 65 14.694 5.471 -2.060 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.076 7.373 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 65 17.081 6.137 -2.082 1.00 0.00 H new ATOM 0 HG SER A 65 17.586 8.258 -2.871 1.00 0.00 H new ATOM 938 N LEU A 66 14.095 7.907 -4.206 1.00 0.00 N ATOM 939 CA LEU A 66 13.117 8.919 -4.589 1.00 0.00 C ATOM 940 C LEU A 66 11.698 8.370 -4.488 1.00 0.00 C ATOM 941 O LEU A 66 11.454 7.194 -4.763 1.00 0.00 O ATOM 942 CB LEU A 66 13.388 9.405 -6.014 1.00 0.00 C ATOM 943 CG LEU A 66 14.811 9.888 -6.299 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.920 10.420 -7.719 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.224 10.954 -5.295 1.00 0.00 C ATOM 0 H LEU A 66 14.875 7.807 -4.856 1.00 0.00 H new ATOM 0 HA LEU A 66 13.212 9.759 -3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.156 8.593 -6.704 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.698 10.219 -6.236 1.00 0.00 H new ATOM 0 HG LEU A 66 15.489 9.040 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.939 10.759 -7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 66 14.668 9.628 -8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.231 11.255 -7.849 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.239 11.286 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.543 11.802 -5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.187 10.539 -4.288 1.00 0.00 H new ATOM 957 N CYS A 67 10.763 9.229 -4.096 1.00 0.00 N ATOM 958 CA CYS A 67 9.367 8.831 -3.960 1.00 0.00 C ATOM 959 C CYS A 67 8.439 9.900 -4.532 1.00 0.00 C ATOM 960 O CYS A 67 8.809 11.069 -4.632 1.00 0.00 O ATOM 961 CB CYS A 67 9.027 8.578 -2.490 1.00 0.00 C ATOM 962 SG CYS A 67 7.240 8.525 -2.139 1.00 0.00 S ATOM 0 H CYS A 67 10.947 10.206 -3.867 1.00 0.00 H new ATOM 0 HA CYS A 67 9.222 7.909 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.475 7.633 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.483 9.360 -1.883 1.00 0.00 H new ATOM 0 HG CYS A 67 6.673 7.641 -2.905 1.00 0.00 H new