USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=19 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 144:sc= -0.375 USER MOD Set 1.2: A 34 CYS SG : rot -56:sc= 0.287 USER MOD Set 1.3: A 56 HIS : no HD1:sc= -6.64! C(o=-6.8!,f=-8.5!) USER MOD Set 1.4: A 59 CYS SG : rot 130:sc= -0.106 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -5.41! C(o=-14!,f=-15!) USER MOD Set 2.2: A 48 CYS SG : rot 133:sc= -1.82! USER MOD Set 2.3: A 51 CYS SG : rot -64:sc= -1.39 USER MOD Set 2.4: A 67 CYS SG : rot 173:sc= -5.66! USER MOD Single : A 16 SER OG : rot 180:sc= -0.507 USER MOD Single : A 17 LYS NZ :NH3+ -107:sc= -0.94 (180deg=-2.89!) 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= -0.594 K(o=-0.59,f=-1.1) USER MOD Single : A 24 THR OG1 : rot 130:sc= -0.886 USER MOD Single : A 25 TYR OH : rot 165:sc= -0.0382 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 162:sc= 0.294 USER MOD Single : A 33 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-5.3!) USER MOD Single : A 36 SER OG : rot 20:sc= 0.0733 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-2.4) USER MOD Single : A 44 GLN : amide:sc= -2.5! C(o=-2.5!,f=-2.3!) USER MOD Single : A 46 MET CE :methyl -130:sc= -0.183 (180deg=-1.17) USER MOD Single : A 47 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0513) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -170:sc= -0.093 (180deg=-0.297) USER MOD Single : A 54 ASN : amide:sc= -1.01 K(o=-1,f=0.49) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.0106 K(o=-0.011,f=-0.77) USER MOD Single : A 62 ASN : amide:sc= -0.469 X(o=-0.47,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0721 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.885 12.319 0.873 1.00 0.00 N ATOM 176 CA SER A 16 12.423 11.722 -0.374 1.00 0.00 C ATOM 177 C SER A 16 12.236 10.216 -0.218 1.00 0.00 C ATOM 178 O SER A 16 11.539 9.579 -1.008 1.00 0.00 O ATOM 179 CB SER A 16 13.415 12.010 -1.501 1.00 0.00 C ATOM 180 OG SER A 16 14.606 11.260 -1.337 1.00 0.00 O ATOM 0 HA SER A 16 11.460 12.166 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.959 11.769 -2.461 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.651 13.074 -1.519 1.00 0.00 H new ATOM 0 HG SER A 16 15.223 11.461 -2.071 1.00 0.00 H new ATOM 186 N LYS A 17 12.865 9.651 0.807 1.00 0.00 N ATOM 187 CA LYS A 17 12.770 8.220 1.070 1.00 0.00 C ATOM 188 C LYS A 17 11.325 7.742 0.961 1.00 0.00 C ATOM 189 O LYS A 17 10.389 8.536 1.064 1.00 0.00 O ATOM 190 CB LYS A 17 13.322 7.898 2.461 1.00 0.00 C ATOM 191 CG LYS A 17 14.828 7.704 2.487 1.00 0.00 C ATOM 192 CD LYS A 17 15.221 6.323 1.991 1.00 0.00 C ATOM 193 CE LYS A 17 14.917 5.251 3.027 1.00 0.00 C ATOM 194 NZ LYS A 17 13.541 4.704 2.872 1.00 0.00 N ATOM 0 H LYS A 17 13.447 10.163 1.470 1.00 0.00 H new ATOM 0 HA LYS A 17 13.365 7.698 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.056 8.705 3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.841 6.994 2.833 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.304 8.463 1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.196 7.845 3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.685 6.101 1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.285 6.310 1.753 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.642 4.442 2.936 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.031 5.670 4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.938 5.058 3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.148 5.006 1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.574 3.665 2.908 1.00 0.00 H new ATOM 208 N HIS A 18 11.151 6.440 0.755 1.00 0.00 N ATOM 209 CA HIS A 18 9.820 5.857 0.635 1.00 0.00 C ATOM 210 C HIS A 18 9.288 5.432 2.001 1.00 0.00 C ATOM 211 O HIS A 18 10.055 5.062 2.890 1.00 0.00 O ATOM 212 CB HIS A 18 9.850 4.655 -0.310 1.00 0.00 C ATOM 213 CG HIS A 18 9.588 5.012 -1.741 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.320 5.205 -2.248 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.439 5.213 -2.773 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.403 5.507 -3.532 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.679 5.519 -3.875 1.00 0.00 N ATOM 0 H HIS A 18 11.915 5.770 0.668 1.00 0.00 H new ATOM 0 HA HIS A 18 9.153 6.616 0.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.824 4.170 -0.237 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.107 3.928 0.017 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.516 5.145 -2.737 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.570 5.709 -4.189 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.041 5.722 -4.807 1.00 0.00 H new ATOM 225 N LYS A 19 7.970 5.488 2.161 1.00 0.00 N ATOM 226 CA LYS A 19 7.334 5.109 3.417 1.00 0.00 C ATOM 227 C LYS A 19 6.521 3.829 3.250 1.00 0.00 C ATOM 228 O LYS A 19 5.449 3.682 3.837 1.00 0.00 O ATOM 229 CB LYS A 19 6.430 6.239 3.916 1.00 0.00 C ATOM 230 CG LYS A 19 7.193 7.462 4.393 1.00 0.00 C ATOM 231 CD LYS A 19 6.291 8.681 4.484 1.00 0.00 C ATOM 232 CE LYS A 19 7.076 9.971 4.303 1.00 0.00 C ATOM 233 NZ LYS A 19 7.285 10.296 2.865 1.00 0.00 N ATOM 0 H LYS A 19 7.321 5.793 1.435 1.00 0.00 H new ATOM 0 HA LYS A 19 8.118 4.928 4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.754 6.533 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.812 5.865 4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.633 7.260 5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.017 7.668 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.514 8.617 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.789 8.692 5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.545 10.790 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.042 9.881 4.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.824 11.182 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.814 9.526 2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.363 10.407 2.397 1.00 0.00 H new ATOM 247 N PHE A 20 7.040 2.905 2.449 1.00 0.00 N ATOM 248 CA PHE A 20 6.362 1.636 2.206 1.00 0.00 C ATOM 249 C PHE A 20 6.047 0.928 3.520 1.00 0.00 C ATOM 250 O PHE A 20 6.942 0.420 4.196 1.00 0.00 O ATOM 251 CB PHE A 20 7.225 0.734 1.321 1.00 0.00 C ATOM 252 CG PHE A 20 7.398 1.254 -0.077 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.316 1.755 -0.783 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.643 1.242 -0.685 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.472 2.234 -2.070 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.805 1.721 -1.972 1.00 0.00 C ATOM 257 CZ PHE A 20 7.718 2.217 -2.665 1.00 0.00 C ATOM 0 H PHE A 20 7.927 3.010 1.957 1.00 0.00 H new ATOM 0 HA PHE A 20 5.424 1.846 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.206 0.619 1.781 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.775 -0.258 1.278 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.339 1.771 -0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.496 0.854 -0.148 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.620 2.621 -2.610 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.781 1.707 -2.435 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.842 2.591 -3.671 1.00 0.00 H new ATOM 267 N LYS A 21 4.767 0.898 3.878 1.00 0.00 N ATOM 268 CA LYS A 21 4.331 0.252 5.110 1.00 0.00 C ATOM 269 C LYS A 21 3.635 -1.072 4.813 1.00 0.00 C ATOM 270 O LYS A 21 2.614 -1.106 4.124 1.00 0.00 O ATOM 271 CB LYS A 21 3.389 1.174 5.887 1.00 0.00 C ATOM 272 CG LYS A 21 3.454 0.982 7.392 1.00 0.00 C ATOM 273 CD LYS A 21 2.606 -0.196 7.841 1.00 0.00 C ATOM 274 CE LYS A 21 2.654 -0.374 9.351 1.00 0.00 C ATOM 275 NZ LYS A 21 3.933 -0.993 9.797 1.00 0.00 N ATOM 0 H LYS A 21 4.013 1.314 3.331 1.00 0.00 H new ATOM 0 HA LYS A 21 5.213 0.049 5.717 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.632 2.210 5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.367 1.001 5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.489 0.823 7.695 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.112 1.889 7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.574 -0.045 7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.959 -1.106 7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.532 0.595 9.835 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.819 -0.997 9.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.926 -1.097 10.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.038 -1.929 9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.729 -0.386 9.516 1.00 0.00 H new ATOM 289 N ILE A 22 4.191 -2.158 5.338 1.00 0.00 N ATOM 290 CA ILE A 22 3.620 -3.484 5.131 1.00 0.00 C ATOM 291 C ILE A 22 2.177 -3.543 5.618 1.00 0.00 C ATOM 292 O ILE A 22 1.900 -3.335 6.800 1.00 0.00 O ATOM 293 CB ILE A 22 4.440 -4.569 5.854 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.720 -5.917 5.780 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.683 -4.171 7.302 1.00 0.00 C ATOM 296 CD1 ILE A 22 3.842 -6.593 4.432 1.00 0.00 C ATOM 0 H ILE A 22 5.036 -2.147 5.910 1.00 0.00 H new ATOM 0 HA ILE A 22 3.646 -3.675 4.058 1.00 0.00 H new ATOM 0 HB ILE A 22 5.405 -4.666 5.357 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.124 -6.578 6.547 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.665 -5.769 6.009 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.264 -4.947 7.800 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.233 -3.230 7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.727 -4.050 7.811 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.308 -7.543 4.452 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.412 -5.951 3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.894 -6.772 4.209 1.00 0.00 H new ATOM 308 N HIS A 23 1.259 -3.830 4.700 1.00 0.00 N ATOM 309 CA HIS A 23 -0.157 -3.920 5.037 1.00 0.00 C ATOM 310 C HIS A 23 -0.849 -4.988 4.195 1.00 0.00 C ATOM 311 O HIS A 23 -0.322 -5.426 3.172 1.00 0.00 O ATOM 312 CB HIS A 23 -0.840 -2.568 4.827 1.00 0.00 C ATOM 313 CG HIS A 23 -2.249 -2.523 5.333 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.601 -2.892 6.614 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.397 -2.149 4.721 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.905 -2.748 6.769 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.412 -2.298 5.635 1.00 0.00 N ATOM 0 H HIS A 23 1.471 -4.004 3.717 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.238 -4.201 6.087 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.258 -1.795 5.328 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.837 -2.330 3.763 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.497 -1.799 3.704 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.462 -2.962 7.669 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.397 -2.094 5.466 1.00 0.00 H new ATOM 325 N THR A 24 -2.033 -5.405 4.633 1.00 0.00 N ATOM 326 CA THR A 24 -2.796 -6.423 3.922 1.00 0.00 C ATOM 327 C THR A 24 -3.813 -5.790 2.980 1.00 0.00 C ATOM 328 O THR A 24 -4.306 -4.690 3.231 1.00 0.00 O ATOM 329 CB THR A 24 -3.532 -7.359 4.900 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.666 -7.717 5.982 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.010 -8.616 4.189 1.00 0.00 C ATOM 0 H THR A 24 -2.484 -5.053 5.477 1.00 0.00 H new ATOM 0 HA THR A 24 -2.081 -7.006 3.342 1.00 0.00 H new ATOM 0 HB THR A 24 -4.400 -6.829 5.291 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.127 -7.566 6.834 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.527 -9.262 4.899 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.693 -8.342 3.385 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.154 -9.147 3.773 1.00 0.00 H new ATOM 339 N TYR A 25 -4.123 -6.490 1.894 1.00 0.00 N ATOM 340 CA TYR A 25 -5.080 -5.995 0.913 1.00 0.00 C ATOM 341 C TYR A 25 -6.316 -6.888 0.859 1.00 0.00 C ATOM 342 O TYR A 25 -6.238 -8.091 1.103 1.00 0.00 O ATOM 343 CB TYR A 25 -4.431 -5.919 -0.470 1.00 0.00 C ATOM 344 CG TYR A 25 -3.074 -5.253 -0.467 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.983 -5.859 0.142 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.884 -4.017 -1.072 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.741 -5.254 0.149 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.645 -3.405 -1.071 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.577 -4.027 -0.460 1.00 0.00 C ATOM 350 OH TYR A 25 0.658 -3.420 -0.456 1.00 0.00 O ATOM 0 H TYR A 25 -3.725 -7.402 1.671 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.390 -4.995 1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.330 -6.928 -0.871 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.093 -5.373 -1.143 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.108 -6.820 0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.718 -3.526 -1.551 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.097 -5.739 0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.514 -2.444 -1.546 1.00 0.00 H new ATOM 0 HH TYR A 25 0.669 -2.696 -1.116 1.00 0.00 H new ATOM 360 N GLY A 26 -7.458 -6.288 0.536 1.00 0.00 N ATOM 361 CA GLY A 26 -8.695 -7.042 0.455 1.00 0.00 C ATOM 362 C GLY A 26 -8.982 -7.536 -0.950 1.00 0.00 C ATOM 363 O GLY A 26 -9.851 -8.384 -1.151 1.00 0.00 O ATOM 0 H GLY A 26 -7.548 -5.293 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.643 -7.894 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.521 -6.416 0.793 1.00 0.00 H new ATOM 367 N SER A 27 -8.252 -7.003 -1.924 1.00 0.00 N ATOM 368 CA SER A 27 -8.436 -7.390 -3.317 1.00 0.00 C ATOM 369 C SER A 27 -7.093 -7.670 -3.985 1.00 0.00 C ATOM 370 O SER A 27 -6.034 -7.276 -3.497 1.00 0.00 O ATOM 371 CB SER A 27 -9.179 -6.291 -4.080 1.00 0.00 C ATOM 372 OG SER A 27 -10.580 -6.501 -4.040 1.00 0.00 O ATOM 0 H SER A 27 -7.527 -6.301 -1.774 1.00 0.00 H new ATOM 0 HA SER A 27 -9.031 -8.303 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.941 -5.319 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.841 -6.270 -5.116 1.00 0.00 H new ATOM 0 HG SER A 27 -11.032 -5.785 -4.533 1.00 0.00 H new ATOM 378 N PRO A 28 -7.137 -8.368 -5.130 1.00 0.00 N ATOM 379 CA PRO A 28 -5.933 -8.716 -5.891 1.00 0.00 C ATOM 380 C PRO A 28 -5.287 -7.499 -6.543 1.00 0.00 C ATOM 381 O PRO A 28 -5.739 -7.028 -7.588 1.00 0.00 O ATOM 382 CB PRO A 28 -6.456 -9.681 -6.959 1.00 0.00 C ATOM 383 CG PRO A 28 -7.892 -9.321 -7.124 1.00 0.00 C ATOM 384 CD PRO A 28 -8.365 -8.869 -5.770 1.00 0.00 C ATOM 0 HA PRO A 28 -5.157 -9.142 -5.255 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.910 -9.569 -7.895 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.341 -10.719 -6.645 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.013 -8.530 -7.864 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.471 -10.176 -7.474 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.124 -8.090 -5.849 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.807 -9.689 -5.204 1.00 0.00 H new ATOM 392 N THR A 29 -4.227 -6.993 -5.922 1.00 0.00 N ATOM 393 CA THR A 29 -3.519 -5.830 -6.441 1.00 0.00 C ATOM 394 C THR A 29 -2.291 -6.246 -7.243 1.00 0.00 C ATOM 395 O THR A 29 -1.667 -7.268 -6.956 1.00 0.00 O ATOM 396 CB THR A 29 -3.081 -4.885 -5.306 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.911 -5.083 -4.156 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.159 -3.433 -5.751 1.00 0.00 C ATOM 0 H THR A 29 -3.839 -7.371 -5.058 1.00 0.00 H new ATOM 0 HA THR A 29 -4.215 -5.303 -7.094 1.00 0.00 H new ATOM 0 HB THR A 29 -2.047 -5.115 -5.050 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.470 -4.707 -3.366 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.845 -2.784 -4.933 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.503 -3.279 -6.608 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.185 -3.193 -6.031 1.00 0.00 H new ATOM 406 N PHE A 30 -1.948 -5.449 -8.249 1.00 0.00 N ATOM 407 CA PHE A 30 -0.794 -5.735 -9.093 1.00 0.00 C ATOM 408 C PHE A 30 0.366 -4.799 -8.764 1.00 0.00 C ATOM 409 O PHE A 30 0.176 -3.596 -8.585 1.00 0.00 O ATOM 410 CB PHE A 30 -1.169 -5.602 -10.570 1.00 0.00 C ATOM 411 CG PHE A 30 -1.813 -6.833 -11.138 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.040 -7.888 -11.595 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.193 -6.936 -11.217 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.630 -9.023 -12.118 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.788 -8.069 -11.739 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.006 -9.113 -12.192 1.00 0.00 C ATOM 0 H PHE A 30 -2.453 -4.599 -8.500 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.478 -6.760 -8.897 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.849 -4.758 -10.689 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.272 -5.373 -11.145 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.037 -7.823 -11.542 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.810 -6.122 -10.867 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.015 -9.839 -12.469 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.864 -8.138 -11.793 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.469 -9.998 -12.603 1.00 0.00 H new ATOM 426 N CYS A 31 1.568 -5.361 -8.685 1.00 0.00 N ATOM 427 CA CYS A 31 2.759 -4.579 -8.377 1.00 0.00 C ATOM 428 C CYS A 31 2.902 -3.403 -9.340 1.00 0.00 C ATOM 429 O CYS A 31 2.351 -3.418 -10.440 1.00 0.00 O ATOM 430 CB CYS A 31 4.006 -5.463 -8.446 1.00 0.00 C ATOM 431 SG CYS A 31 5.503 -4.692 -7.751 1.00 0.00 S ATOM 0 H CYS A 31 1.743 -6.355 -8.830 1.00 0.00 H new ATOM 0 HA CYS A 31 2.655 -4.187 -7.365 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.809 -6.393 -7.913 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.195 -5.725 -9.487 1.00 0.00 H new ATOM 0 HG CYS A 31 6.223 -5.598 -7.159 1.00 0.00 H new ATOM 436 N ASP A 32 3.645 -2.387 -8.916 1.00 0.00 N ATOM 437 CA ASP A 32 3.861 -1.203 -9.740 1.00 0.00 C ATOM 438 C ASP A 32 5.292 -1.163 -10.267 1.00 0.00 C ATOM 439 O ASP A 32 5.564 -0.565 -11.309 1.00 0.00 O ATOM 440 CB ASP A 32 3.565 0.064 -8.937 1.00 0.00 C ATOM 441 CG ASP A 32 3.018 1.183 -9.802 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.424 0.880 -10.857 1.00 0.00 O ATOM 443 OD2 ASP A 32 3.186 2.362 -9.424 1.00 0.00 O ATOM 0 H ASP A 32 4.108 -2.359 -8.007 1.00 0.00 H new ATOM 0 HA ASP A 32 3.180 -1.252 -10.590 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.847 -0.167 -8.150 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.478 0.401 -8.446 1.00 0.00 H new ATOM 448 N HIS A 33 6.204 -1.801 -9.541 1.00 0.00 N ATOM 449 CA HIS A 33 7.607 -1.838 -9.935 1.00 0.00 C ATOM 450 C HIS A 33 7.832 -2.856 -11.049 1.00 0.00 C ATOM 451 O HIS A 33 8.215 -2.499 -12.163 1.00 0.00 O ATOM 452 CB HIS A 33 8.489 -2.177 -8.733 1.00 0.00 C ATOM 453 CG HIS A 33 9.953 -2.193 -9.048 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.794 -1.137 -8.769 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.725 -3.146 -9.621 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.020 -1.438 -9.158 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.005 -2.653 -9.678 1.00 0.00 N ATOM 0 H HIS A 33 5.996 -2.300 -8.676 1.00 0.00 H new ATOM 0 HA HIS A 33 7.879 -0.851 -10.308 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.304 -1.451 -7.941 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.199 -3.153 -8.344 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.395 -4.114 -9.969 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.887 -0.800 -9.067 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.813 -3.145 -10.060 1.00 0.00 H new ATOM 465 N CYS A 34 7.593 -4.126 -10.740 1.00 0.00 N ATOM 466 CA CYS A 34 7.770 -5.197 -11.713 1.00 0.00 C ATOM 467 C CYS A 34 6.518 -5.368 -12.568 1.00 0.00 C ATOM 468 O CYS A 34 6.597 -5.470 -13.792 1.00 0.00 O ATOM 469 CB CYS A 34 8.098 -6.512 -11.002 1.00 0.00 C ATOM 470 SG CYS A 34 6.727 -7.182 -10.009 1.00 0.00 S ATOM 0 H CYS A 34 7.276 -4.439 -9.822 1.00 0.00 H new ATOM 0 HA CYS A 34 8.600 -4.927 -12.365 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.389 -7.253 -11.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.960 -6.357 -10.353 1.00 0.00 H new ATOM 0 HG CYS A 34 6.336 -6.288 -9.150 1.00 0.00 H new ATOM 475 N GLY A 35 5.360 -5.397 -11.914 1.00 0.00 N ATOM 476 CA GLY A 35 4.107 -5.555 -12.629 1.00 0.00 C ATOM 477 C GLY A 35 3.622 -6.991 -12.639 1.00 0.00 C ATOM 478 O GLY A 35 3.519 -7.612 -13.697 1.00 0.00 O ATOM 0 H GLY A 35 5.268 -5.314 -10.902 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.348 -4.922 -12.170 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.232 -5.210 -13.655 1.00 0.00 H new ATOM 482 N SER A 36 3.326 -7.522 -11.456 1.00 0.00 N ATOM 483 CA SER A 36 2.854 -8.896 -11.332 1.00 0.00 C ATOM 484 C SER A 36 1.828 -9.019 -10.210 1.00 0.00 C ATOM 485 O SER A 36 1.964 -8.394 -9.157 1.00 0.00 O ATOM 486 CB SER A 36 4.030 -9.839 -11.069 1.00 0.00 C ATOM 487 OG SER A 36 4.692 -10.177 -12.276 1.00 0.00 O ATOM 0 H SER A 36 3.405 -7.021 -10.571 1.00 0.00 H new ATOM 0 HA SER A 36 2.375 -9.176 -12.270 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.734 -9.366 -10.385 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.672 -10.745 -10.581 1.00 0.00 H new ATOM 0 HG SER A 36 4.481 -9.511 -12.963 1.00 0.00 H new ATOM 493 N LEU A 37 0.801 -9.829 -10.442 1.00 0.00 N ATOM 494 CA LEU A 37 -0.250 -10.035 -9.451 1.00 0.00 C ATOM 495 C LEU A 37 0.347 -10.334 -8.079 1.00 0.00 C ATOM 496 O LEU A 37 1.211 -11.200 -7.941 1.00 0.00 O ATOM 497 CB LEU A 37 -1.166 -11.181 -9.882 1.00 0.00 C ATOM 498 CG LEU A 37 -2.534 -11.240 -9.200 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.448 -12.019 -7.897 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.065 -9.836 -8.950 1.00 0.00 C ATOM 0 H LEU A 37 0.673 -10.354 -11.307 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.835 -9.118 -9.380 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.322 -11.110 -10.958 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.649 -12.122 -9.696 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.228 -11.757 -9.863 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.431 -12.050 -7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.111 -13.035 -8.102 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.740 -11.531 -7.227 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.039 -9.896 -8.464 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.372 -9.294 -8.307 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.165 -9.310 -9.900 1.00 0.00 H new ATOM 512 N LEU A 38 -0.122 -9.612 -7.067 1.00 0.00 N ATOM 513 CA LEU A 38 0.363 -9.801 -5.704 1.00 0.00 C ATOM 514 C LEU A 38 -0.323 -10.992 -5.042 1.00 0.00 C ATOM 515 O LEU A 38 -1.521 -10.954 -4.762 1.00 0.00 O ATOM 516 CB LEU A 38 0.125 -8.536 -4.877 1.00 0.00 C ATOM 517 CG LEU A 38 0.907 -7.295 -5.309 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.204 -6.031 -4.838 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.330 -7.348 -4.772 1.00 0.00 C ATOM 0 H LEU A 38 -0.837 -8.891 -7.164 1.00 0.00 H new ATOM 0 HA LEU A 38 1.433 -10.002 -5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.939 -8.300 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.372 -8.753 -3.838 1.00 0.00 H new ATOM 0 HG LEU A 38 0.951 -7.277 -6.398 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.775 -5.158 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.795 -5.988 -5.271 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.128 -6.040 -3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.872 -6.457 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.307 -7.390 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.832 -8.235 -5.159 1.00 0.00 H new ATOM 531 N TYR A 39 0.445 -12.046 -4.792 1.00 0.00 N ATOM 532 CA TYR A 39 -0.088 -13.249 -4.163 1.00 0.00 C ATOM 533 C TYR A 39 0.016 -13.161 -2.643 1.00 0.00 C ATOM 534 O TYR A 39 0.766 -12.345 -2.107 1.00 0.00 O ATOM 535 CB TYR A 39 0.656 -14.486 -4.666 1.00 0.00 C ATOM 536 CG TYR A 39 0.165 -14.986 -6.005 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.270 -14.198 -7.144 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.404 -16.247 -6.132 1.00 0.00 C ATOM 539 CE1 TYR A 39 -0.178 -14.650 -8.370 1.00 0.00 C ATOM 540 CE2 TYR A 39 -0.854 -16.709 -7.354 1.00 0.00 C ATOM 541 CZ TYR A 39 -0.739 -15.906 -8.470 1.00 0.00 C ATOM 542 OH TYR A 39 -1.186 -16.361 -9.690 1.00 0.00 O ATOM 0 H TYR A 39 1.439 -12.092 -5.015 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.141 -13.333 -4.433 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.718 -14.255 -4.742 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.555 -15.284 -3.931 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.710 -13.214 -7.070 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.496 -16.877 -5.260 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.089 -14.023 -9.245 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.293 -17.692 -7.435 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.552 -17.264 -9.588 1.00 0.00 H new ATOM 552 N GLY A 40 -0.741 -14.009 -1.954 1.00 0.00 N ATOM 553 CA GLY A 40 -0.719 -14.012 -0.503 1.00 0.00 C ATOM 554 C GLY A 40 -2.001 -13.469 0.097 1.00 0.00 C ATOM 555 O GLY A 40 -2.760 -12.766 -0.571 1.00 0.00 O ATOM 0 H GLY A 40 -1.369 -14.694 -2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.557 -15.030 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.123 -13.415 -0.154 1.00 0.00 H new ATOM 559 N LEU A 41 -2.246 -13.798 1.361 1.00 0.00 N ATOM 560 CA LEU A 41 -3.447 -13.340 2.052 1.00 0.00 C ATOM 561 C LEU A 41 -3.113 -12.237 3.052 1.00 0.00 C ATOM 562 O LEU A 41 -3.788 -11.209 3.104 1.00 0.00 O ATOM 563 CB LEU A 41 -4.122 -14.509 2.771 1.00 0.00 C ATOM 564 CG LEU A 41 -5.048 -15.377 1.918 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.250 -16.146 0.877 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.843 -16.332 2.797 1.00 0.00 C ATOM 0 H LEU A 41 -1.629 -14.380 1.928 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.132 -12.934 1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.346 -15.147 3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.697 -14.112 3.607 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.749 -14.725 1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.926 -16.758 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.727 -15.444 0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.524 -16.788 1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.497 -16.942 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.157 -16.978 3.345 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.445 -15.761 3.503 1.00 0.00 H new ATOM 578 N ILE A 42 -2.067 -12.458 3.841 1.00 0.00 N ATOM 579 CA ILE A 42 -1.642 -11.482 4.836 1.00 0.00 C ATOM 580 C ILE A 42 -0.266 -10.917 4.500 1.00 0.00 C ATOM 581 O ILE A 42 0.646 -11.656 4.124 1.00 0.00 O ATOM 582 CB ILE A 42 -1.600 -12.098 6.247 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.093 -11.071 7.261 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.720 -13.339 6.257 1.00 0.00 C ATOM 585 CD1 ILE A 42 -2.193 -10.230 7.871 1.00 0.00 C ATOM 0 H ILE A 42 -1.498 -13.304 3.810 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.377 -10.677 4.821 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.611 -12.391 6.530 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.560 -11.591 8.057 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.373 -10.414 6.772 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.700 -13.763 7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.121 -14.075 5.560 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.293 -13.069 5.957 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.761 -9.524 8.580 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.711 -9.682 7.084 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -2.901 -10.877 8.389 1.00 0.00 H new ATOM 597 N HIS A 43 -0.122 -9.603 4.638 1.00 0.00 N ATOM 598 CA HIS A 43 1.145 -8.939 4.351 1.00 0.00 C ATOM 599 C HIS A 43 1.655 -9.317 2.964 1.00 0.00 C ATOM 600 O HIS A 43 2.835 -9.617 2.787 1.00 0.00 O ATOM 601 CB HIS A 43 2.188 -9.304 5.408 1.00 0.00 C ATOM 602 CG HIS A 43 1.720 -9.082 6.813 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.861 -10.023 7.811 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.110 -8.017 7.385 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.358 -9.547 8.936 1.00 0.00 C ATOM 606 NE2 HIS A 43 0.896 -8.332 8.705 1.00 0.00 N ATOM 0 H HIS A 43 -0.866 -8.977 4.946 1.00 0.00 H new ATOM 0 HA HIS A 43 0.976 -7.862 4.375 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.465 -10.351 5.287 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.089 -8.715 5.236 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.842 -7.093 6.895 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.330 -10.064 9.884 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.452 -7.726 9.395 1.00 0.00 H new ATOM 614 N GLN A 44 0.757 -9.303 1.984 1.00 0.00 N ATOM 615 CA GLN A 44 1.117 -9.646 0.613 1.00 0.00 C ATOM 616 C GLN A 44 2.281 -8.790 0.125 1.00 0.00 C ATOM 617 O GLN A 44 3.242 -9.301 -0.448 1.00 0.00 O ATOM 618 CB GLN A 44 -0.088 -9.466 -0.313 1.00 0.00 C ATOM 619 CG GLN A 44 -1.132 -10.562 -0.173 1.00 0.00 C ATOM 620 CD GLN A 44 -2.439 -10.213 -0.857 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.531 -10.217 -2.085 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.460 -9.910 -0.064 1.00 0.00 N ATOM 0 H GLN A 44 -0.225 -9.058 2.114 1.00 0.00 H new ATOM 0 HA GLN A 44 1.427 -10.691 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.554 -8.503 -0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.259 -9.436 -1.346 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.741 -11.487 -0.596 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.318 -10.748 0.885 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.339 -9.919 0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.365 -9.668 -0.468 1.00 0.00 H new ATOM 631 N GLY A 45 2.187 -7.484 0.357 1.00 0.00 N ATOM 632 CA GLY A 45 3.238 -6.578 -0.066 1.00 0.00 C ATOM 633 C GLY A 45 3.321 -5.339 0.804 1.00 0.00 C ATOM 634 O GLY A 45 2.977 -5.378 1.985 1.00 0.00 O ATOM 0 H GLY A 45 1.401 -7.038 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.195 -7.100 -0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.063 -6.281 -1.100 1.00 0.00 H new ATOM 638 N MET A 46 3.781 -4.238 0.220 1.00 0.00 N ATOM 639 CA MET A 46 3.908 -2.982 0.950 1.00 0.00 C ATOM 640 C MET A 46 3.173 -1.857 0.230 1.00 0.00 C ATOM 641 O MET A 46 2.974 -1.908 -0.984 1.00 0.00 O ATOM 642 CB MET A 46 5.383 -2.615 1.123 1.00 0.00 C ATOM 643 CG MET A 46 6.280 -3.812 1.394 1.00 0.00 C ATOM 644 SD MET A 46 7.853 -3.346 2.143 1.00 0.00 S ATOM 645 CE MET A 46 7.327 -2.929 3.803 1.00 0.00 C ATOM 0 H MET A 46 4.072 -4.190 -0.756 1.00 0.00 H new ATOM 0 HA MET A 46 3.456 -3.115 1.933 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.730 -2.107 0.223 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.478 -1.906 1.946 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.761 -4.509 2.052 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.469 -4.338 0.459 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.730 -1.954 4.078 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.238 -2.896 3.842 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.693 -3.682 4.501 1.00 0.00 H new ATOM 655 N LYS A 47 2.770 -0.840 0.985 1.00 0.00 N ATOM 656 CA LYS A 47 2.057 0.299 0.419 1.00 0.00 C ATOM 657 C LYS A 47 2.559 1.608 1.020 1.00 0.00 C ATOM 658 O LYS A 47 2.461 1.826 2.228 1.00 0.00 O ATOM 659 CB LYS A 47 0.553 0.157 0.662 1.00 0.00 C ATOM 660 CG LYS A 47 -0.270 1.280 0.055 1.00 0.00 C ATOM 661 CD LYS A 47 -0.652 0.977 -1.384 1.00 0.00 C ATOM 662 CE LYS A 47 -1.981 0.241 -1.465 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.134 1.149 -1.212 1.00 0.00 N ATOM 0 H LYS A 47 2.925 -0.782 1.991 1.00 0.00 H new ATOM 0 HA LYS A 47 2.245 0.317 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.215 -0.794 0.250 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.369 0.122 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.172 1.432 0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.297 2.210 0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.715 1.907 -1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.128 0.374 -1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.085 -0.213 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.992 -0.571 -0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.018 0.668 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.162 1.402 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.028 2.012 -1.783 1.00 0.00 H new ATOM 677 N CYS A 48 3.094 2.477 0.169 1.00 0.00 N ATOM 678 CA CYS A 48 3.610 3.765 0.616 1.00 0.00 C ATOM 679 C CYS A 48 2.493 4.628 1.195 1.00 0.00 C ATOM 680 O CYS A 48 1.311 4.335 1.013 1.00 0.00 O ATOM 681 CB CYS A 48 4.285 4.498 -0.546 1.00 0.00 C ATOM 682 SG CYS A 48 5.393 5.849 -0.029 1.00 0.00 S ATOM 0 H CYS A 48 3.181 2.313 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 48 4.346 3.581 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.856 3.779 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.515 4.905 -1.202 1.00 0.00 H new ATOM 0 HG CYS A 48 6.523 5.750 -0.664 1.00 0.00 H new ATOM 687 N ASP A 49 2.876 5.691 1.894 1.00 0.00 N ATOM 688 CA ASP A 49 1.907 6.597 2.499 1.00 0.00 C ATOM 689 C ASP A 49 1.841 7.914 1.732 1.00 0.00 C ATOM 690 O ASP A 49 0.900 8.692 1.891 1.00 0.00 O ATOM 691 CB ASP A 49 2.269 6.862 3.961 1.00 0.00 C ATOM 692 CG ASP A 49 1.204 7.663 4.685 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.044 8.860 4.367 1.00 0.00 O ATOM 694 OD2 ASP A 49 0.532 7.093 5.569 1.00 0.00 O ATOM 0 H ASP A 49 3.850 5.946 2.056 1.00 0.00 H new ATOM 0 HA ASP A 49 0.927 6.123 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.416 5.912 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.217 7.399 4.006 1.00 0.00 H new ATOM 699 N THR A 50 2.848 8.159 0.899 1.00 0.00 N ATOM 700 CA THR A 50 2.906 9.382 0.109 1.00 0.00 C ATOM 701 C THR A 50 2.567 9.110 -1.352 1.00 0.00 C ATOM 702 O THR A 50 1.917 9.922 -2.011 1.00 0.00 O ATOM 703 CB THR A 50 4.299 10.036 0.187 1.00 0.00 C ATOM 704 OG1 THR A 50 4.342 11.198 -0.648 1.00 0.00 O ATOM 705 CG2 THR A 50 5.381 9.057 -0.241 1.00 0.00 C ATOM 0 H THR A 50 3.635 7.526 0.754 1.00 0.00 H new ATOM 0 HA THR A 50 2.168 10.065 0.530 1.00 0.00 H new ATOM 0 HB THR A 50 4.483 10.326 1.222 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.230 11.609 -0.592 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.355 9.541 -0.178 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.365 8.187 0.415 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.199 8.740 -1.268 1.00 0.00 H new ATOM 713 N CYS A 51 3.010 7.962 -1.853 1.00 0.00 N ATOM 714 CA CYS A 51 2.753 7.581 -3.237 1.00 0.00 C ATOM 715 C CYS A 51 1.901 6.317 -3.304 1.00 0.00 C ATOM 716 O CYS A 51 1.563 5.840 -4.388 1.00 0.00 O ATOM 717 CB CYS A 51 4.072 7.361 -3.980 1.00 0.00 C ATOM 718 SG CYS A 51 4.924 5.812 -3.540 1.00 0.00 S ATOM 0 H CYS A 51 3.549 7.279 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 51 2.205 8.393 -3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.877 7.364 -5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.737 8.200 -3.774 1.00 0.00 H new ATOM 0 HG CYS A 51 5.273 5.849 -2.288 1.00 0.00 H new ATOM 723 N ASP A 52 1.557 5.780 -2.139 1.00 0.00 N ATOM 724 CA ASP A 52 0.743 4.572 -2.064 1.00 0.00 C ATOM 725 C ASP A 52 1.019 3.657 -3.253 1.00 0.00 C ATOM 726 O ASP A 52 0.099 3.247 -3.960 1.00 0.00 O ATOM 727 CB ASP A 52 -0.742 4.934 -2.017 1.00 0.00 C ATOM 728 CG ASP A 52 -1.067 6.157 -2.852 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.630 7.265 -2.476 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.757 6.007 -3.882 1.00 0.00 O ATOM 0 H ASP A 52 1.829 6.162 -1.233 1.00 0.00 H new ATOM 0 HA ASP A 52 1.008 4.041 -1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.330 4.088 -2.373 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.036 5.115 -0.983 1.00 0.00 H new ATOM 735 N MET A 53 2.292 3.341 -3.467 1.00 0.00 N ATOM 736 CA MET A 53 2.688 2.474 -4.571 1.00 0.00 C ATOM 737 C MET A 53 2.817 1.026 -4.106 1.00 0.00 C ATOM 738 O MET A 53 3.754 0.676 -3.390 1.00 0.00 O ATOM 739 CB MET A 53 4.013 2.949 -5.170 1.00 0.00 C ATOM 740 CG MET A 53 4.247 2.463 -6.591 1.00 0.00 C ATOM 741 SD MET A 53 5.744 3.150 -7.323 1.00 0.00 S ATOM 742 CE MET A 53 6.955 1.928 -6.827 1.00 0.00 C ATOM 0 H MET A 53 3.066 3.672 -2.891 1.00 0.00 H new ATOM 0 HA MET A 53 1.913 2.524 -5.336 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.037 4.039 -5.159 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.832 2.605 -4.538 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.313 1.375 -6.592 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.390 2.731 -7.208 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.956 2.297 -7.049 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.866 1.741 -5.757 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.781 1.001 -7.373 1.00 0.00 H new ATOM 752 N ASN A 54 1.869 0.191 -4.517 1.00 0.00 N ATOM 753 CA ASN A 54 1.877 -1.219 -4.142 1.00 0.00 C ATOM 754 C ASN A 54 3.034 -1.954 -4.811 1.00 0.00 C ATOM 755 O ASN A 54 3.108 -2.032 -6.038 1.00 0.00 O ATOM 756 CB ASN A 54 0.550 -1.877 -4.524 1.00 0.00 C ATOM 757 CG ASN A 54 0.018 -1.376 -5.853 1.00 0.00 C ATOM 758 OD1 ASN A 54 0.720 -1.400 -6.864 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.229 -0.919 -5.856 1.00 0.00 N ATOM 0 H ASN A 54 1.085 0.465 -5.110 1.00 0.00 H new ATOM 0 HA ASN A 54 2.008 -1.281 -3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.684 -2.958 -4.574 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.187 -1.683 -3.744 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.642 -0.569 -6.721 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.774 -0.918 -4.994 1.00 0.00 H new ATOM 766 N VAL A 55 3.937 -2.492 -3.997 1.00 0.00 N ATOM 767 CA VAL A 55 5.090 -3.223 -4.510 1.00 0.00 C ATOM 768 C VAL A 55 5.407 -4.431 -3.637 1.00 0.00 C ATOM 769 O VAL A 55 5.037 -4.478 -2.463 1.00 0.00 O ATOM 770 CB VAL A 55 6.335 -2.320 -4.591 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.130 -1.218 -5.619 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.657 -1.733 -3.225 1.00 0.00 C ATOM 0 H VAL A 55 3.892 -2.435 -2.980 1.00 0.00 H new ATOM 0 HA VAL A 55 4.830 -3.562 -5.513 1.00 0.00 H new ATOM 0 HB VAL A 55 7.182 -2.927 -4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.020 -0.590 -5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.952 -1.662 -6.598 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.271 -0.610 -5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.539 -1.098 -3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.812 -1.140 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.851 -2.540 -2.519 1.00 0.00 H new ATOM 782 N HIS A 56 6.096 -5.409 -4.217 1.00 0.00 N ATOM 783 CA HIS A 56 6.465 -6.619 -3.491 1.00 0.00 C ATOM 784 C HIS A 56 7.522 -6.317 -2.433 1.00 0.00 C ATOM 785 O HIS A 56 8.313 -5.384 -2.578 1.00 0.00 O ATOM 786 CB HIS A 56 6.986 -7.681 -4.460 1.00 0.00 C ATOM 787 CG HIS A 56 5.947 -8.182 -5.415 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.934 -7.852 -6.754 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.882 -8.994 -5.219 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.906 -8.438 -7.340 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.252 -9.138 -6.430 1.00 0.00 N ATOM 0 H HIS A 56 6.410 -5.387 -5.187 1.00 0.00 H new ATOM 0 HA HIS A 56 5.574 -6.999 -2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.819 -7.266 -5.027 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.378 -8.522 -3.888 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.584 -9.445 -4.284 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.644 -8.359 -8.385 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.415 -9.695 -6.600 1.00 0.00 H new ATOM 799 N LYS A 57 7.529 -7.110 -1.367 1.00 0.00 N ATOM 800 CA LYS A 57 8.488 -6.929 -0.284 1.00 0.00 C ATOM 801 C LYS A 57 9.919 -6.980 -0.810 1.00 0.00 C ATOM 802 O LYS A 57 10.820 -6.364 -0.242 1.00 0.00 O ATOM 803 CB LYS A 57 8.288 -8.003 0.787 1.00 0.00 C ATOM 804 CG LYS A 57 7.327 -7.592 1.889 1.00 0.00 C ATOM 805 CD LYS A 57 8.052 -6.907 3.035 1.00 0.00 C ATOM 806 CE LYS A 57 7.304 -7.075 4.349 1.00 0.00 C ATOM 807 NZ LYS A 57 8.185 -6.829 5.524 1.00 0.00 N ATOM 0 H LYS A 57 6.880 -7.885 -1.230 1.00 0.00 H new ATOM 0 HA LYS A 57 8.317 -5.948 0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.917 -8.912 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.254 -8.246 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.571 -6.920 1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.803 -8.472 2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.056 -7.321 3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.165 -5.846 2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.460 -6.386 4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.894 -8.083 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.638 -6.953 6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.977 -7.503 5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.556 -5.858 5.482 1.00 0.00 H new ATOM 821 N GLN A 58 10.119 -7.717 -1.897 1.00 0.00 N ATOM 822 CA GLN A 58 11.440 -7.848 -2.499 1.00 0.00 C ATOM 823 C GLN A 58 11.643 -6.810 -3.598 1.00 0.00 C ATOM 824 O GLN A 58 12.768 -6.559 -4.030 1.00 0.00 O ATOM 825 CB GLN A 58 11.628 -9.255 -3.069 1.00 0.00 C ATOM 826 CG GLN A 58 10.796 -9.523 -4.313 1.00 0.00 C ATOM 827 CD GLN A 58 10.589 -11.003 -4.568 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.265 -11.847 -3.979 1.00 0.00 O ATOM 829 NE2 GLN A 58 9.650 -11.327 -5.450 1.00 0.00 N ATOM 0 H GLN A 58 9.383 -8.233 -2.379 1.00 0.00 H new ATOM 0 HA GLN A 58 12.184 -7.677 -1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.681 -9.404 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.368 -9.986 -2.303 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.826 -9.037 -4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.286 -9.074 -5.177 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.113 -10.595 -5.915 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.466 -12.308 -5.662 1.00 0.00 H new ATOM 838 N CYS A 59 10.546 -6.209 -4.047 1.00 0.00 N ATOM 839 CA CYS A 59 10.602 -5.199 -5.097 1.00 0.00 C ATOM 840 C CYS A 59 10.969 -3.835 -4.519 1.00 0.00 C ATOM 841 O CYS A 59 11.404 -2.939 -5.243 1.00 0.00 O ATOM 842 CB CYS A 59 9.258 -5.113 -5.823 1.00 0.00 C ATOM 843 SG CYS A 59 9.126 -6.205 -7.275 1.00 0.00 S ATOM 0 H CYS A 59 9.607 -6.404 -3.700 1.00 0.00 H new ATOM 0 HA CYS A 59 11.373 -5.492 -5.809 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.462 -5.361 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.094 -4.083 -6.140 1.00 0.00 H new ATOM 0 HG CYS A 59 8.021 -6.886 -7.207 1.00 0.00 H new ATOM 848 N VAL A 60 10.789 -3.684 -3.211 1.00 0.00 N ATOM 849 CA VAL A 60 11.102 -2.431 -2.535 1.00 0.00 C ATOM 850 C VAL A 60 12.601 -2.153 -2.559 1.00 0.00 C ATOM 851 O VAL A 60 13.035 -1.016 -2.373 1.00 0.00 O ATOM 852 CB VAL A 60 10.617 -2.444 -1.073 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.137 -2.790 -1.005 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.440 -3.422 -0.248 1.00 0.00 C ATOM 0 H VAL A 60 10.428 -4.415 -2.598 1.00 0.00 H new ATOM 0 HA VAL A 60 10.580 -1.642 -3.076 1.00 0.00 H new ATOM 0 HB VAL A 60 10.752 -1.447 -0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.812 -2.795 0.035 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.564 -2.048 -1.561 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.973 -3.776 -1.441 1.00 0.00 H new ATOM 0 HG21 VAL A 60 11.084 -3.419 0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.338 -4.424 -0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.488 -3.125 -0.271 1.00 0.00 H new ATOM 864 N ILE A 61 13.387 -3.199 -2.789 1.00 0.00 N ATOM 865 CA ILE A 61 14.838 -3.067 -2.839 1.00 0.00 C ATOM 866 C ILE A 61 15.288 -2.428 -4.149 1.00 0.00 C ATOM 867 O ILE A 61 16.389 -1.888 -4.241 1.00 0.00 O ATOM 868 CB ILE A 61 15.533 -4.433 -2.682 1.00 0.00 C ATOM 869 CG1 ILE A 61 17.026 -4.241 -2.404 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.326 -5.279 -3.929 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.727 -5.509 -1.968 1.00 0.00 C ATOM 0 H ILE A 61 13.044 -4.147 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 61 15.125 -2.424 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 61 15.089 -4.955 -1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.509 -3.859 -3.304 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.149 -3.483 -1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.823 -6.241 -3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.260 -5.439 -4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.747 -4.764 -4.792 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.781 -5.299 -1.789 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.270 -5.881 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.635 -6.263 -2.750 1.00 0.00 H new ATOM 883 N ASN A 62 14.426 -2.493 -5.159 1.00 0.00 N ATOM 884 CA ASN A 62 14.734 -1.919 -6.464 1.00 0.00 C ATOM 885 C ASN A 62 14.260 -0.471 -6.547 1.00 0.00 C ATOM 886 O ASN A 62 14.977 0.401 -7.038 1.00 0.00 O ATOM 887 CB ASN A 62 14.081 -2.745 -7.574 1.00 0.00 C ATOM 888 CG ASN A 62 14.572 -4.180 -7.592 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.563 -4.500 -8.248 1.00 0.00 O ATOM 890 ND2 ASN A 62 13.878 -5.052 -6.869 1.00 0.00 N ATOM 0 H ASN A 62 13.510 -2.937 -5.099 1.00 0.00 H new ATOM 0 HA ASN A 62 15.816 -1.937 -6.595 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.999 -2.736 -7.442 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.288 -2.281 -8.538 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.161 -6.032 -6.842 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.063 -4.742 -6.340 1.00 0.00 H new ATOM 897 N VAL A 63 13.048 -0.222 -6.062 1.00 0.00 N ATOM 898 CA VAL A 63 12.479 1.120 -6.079 1.00 0.00 C ATOM 899 C VAL A 63 13.501 2.157 -5.626 1.00 0.00 C ATOM 900 O VAL A 63 14.259 1.945 -4.680 1.00 0.00 O ATOM 901 CB VAL A 63 11.234 1.214 -5.176 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.697 2.636 -5.153 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.164 0.238 -5.642 1.00 0.00 C ATOM 0 H VAL A 63 12.441 -0.932 -5.652 1.00 0.00 H new ATOM 0 HA VAL A 63 12.188 1.327 -7.109 1.00 0.00 H new ATOM 0 HB VAL A 63 11.522 0.944 -4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.818 2.683 -4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.464 3.308 -4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.424 2.938 -6.164 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.292 0.317 -4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.877 0.475 -6.667 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.556 -0.778 -5.600 1.00 0.00 H new ATOM 913 N PRO A 64 13.524 3.306 -6.317 1.00 0.00 N ATOM 914 CA PRO A 64 14.448 4.400 -6.003 1.00 0.00 C ATOM 915 C PRO A 64 14.109 5.085 -4.684 1.00 0.00 C ATOM 916 O PRO A 64 12.957 5.445 -4.439 1.00 0.00 O ATOM 917 CB PRO A 64 14.261 5.369 -7.173 1.00 0.00 C ATOM 918 CG PRO A 64 12.885 5.096 -7.675 1.00 0.00 C ATOM 919 CD PRO A 64 12.648 3.627 -7.457 1.00 0.00 C ATOM 0 HA PRO A 64 15.472 4.047 -5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.366 6.405 -6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.007 5.200 -7.950 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.148 5.694 -7.139 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.797 5.353 -8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.602 3.418 -7.232 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.907 3.043 -8.340 1.00 0.00 H new ATOM 927 N SER A 65 15.118 5.263 -3.838 1.00 0.00 N ATOM 928 CA SER A 65 14.926 5.903 -2.542 1.00 0.00 C ATOM 929 C SER A 65 13.897 7.026 -2.638 1.00 0.00 C ATOM 930 O SER A 65 12.806 6.934 -2.073 1.00 0.00 O ATOM 931 CB SER A 65 16.253 6.455 -2.020 1.00 0.00 C ATOM 932 OG SER A 65 16.702 7.540 -2.813 1.00 0.00 O ATOM 0 H SER A 65 16.077 4.973 -4.027 1.00 0.00 H new ATOM 0 HA SER A 65 14.555 5.152 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.133 6.781 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 65 17.004 5.665 -2.020 1.00 0.00 H new ATOM 0 HG SER A 65 17.551 7.876 -2.457 1.00 0.00 H new ATOM 938 N LEU A 66 14.253 8.085 -3.357 1.00 0.00 N ATOM 939 CA LEU A 66 13.362 9.227 -3.528 1.00 0.00 C ATOM 940 C LEU A 66 11.929 8.768 -3.779 1.00 0.00 C ATOM 941 O LEU A 66 11.693 7.633 -4.195 1.00 0.00 O ATOM 942 CB LEU A 66 13.839 10.102 -4.688 1.00 0.00 C ATOM 943 CG LEU A 66 13.840 9.445 -6.069 1.00 0.00 C ATOM 944 CD1 LEU A 66 12.497 9.643 -6.754 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.966 10.004 -6.925 1.00 0.00 C ATOM 0 H LEU A 66 15.152 8.176 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 66 13.381 9.811 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.208 10.990 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.851 10.441 -4.468 1.00 0.00 H new ATOM 0 HG LEU A 66 14.006 8.375 -5.942 1.00 0.00 H new ATOM 0 HD11 LEU A 66 12.516 9.169 -7.735 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.710 9.193 -6.149 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.301 10.709 -6.870 1.00 0.00 H new ATOM 0 HD21 LEU A 66 14.951 9.525 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.832 11.079 -7.045 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.923 9.809 -6.440 1.00 0.00 H new ATOM 957 N CYS A 67 10.975 9.657 -3.525 1.00 0.00 N ATOM 958 CA CYS A 67 9.565 9.345 -3.725 1.00 0.00 C ATOM 959 C CYS A 67 8.737 10.621 -3.844 1.00 0.00 C ATOM 960 O CYS A 67 9.163 11.692 -3.416 1.00 0.00 O ATOM 961 CB CYS A 67 9.042 8.490 -2.569 1.00 0.00 C ATOM 962 SG CYS A 67 7.228 8.327 -2.526 1.00 0.00 S ATOM 0 H CYS A 67 11.153 10.600 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 67 9.471 8.784 -4.655 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.484 7.496 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.379 8.925 -1.628 1.00 0.00 H new ATOM 0 HG CYS A 67 6.891 7.467 -1.611 1.00 0.00 H new