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 47 LYS NZ :NH3+ -161:sc= -0.86 (180deg=-1.43) USER MOD Set 1.2: A 54 ASN : amide:sc=-0.00332 K(o=-0.86,f=-2) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -3.56 K(o=-8.9,f=-12) USER MOD Set 2.2: A 48 CYS SG : rot 138:sc= 0.209 USER MOD Set 2.3: A 51 CYS SG : rot -68:sc= -1.46 USER MOD Set 2.4: A 67 CYS SG : rot 109:sc= -4.11! USER MOD Set 3.1: A 31 CYS SG : rot 150:sc= -0.22 USER MOD Set 3.2: A 33 HIS : no HD1:sc= -2.77 K(o=-11,f=-11) USER MOD Set 3.3: A 34 CYS SG : rot -54:sc= -0.597 USER MOD Set 3.4: A 36 SER OG : rot 180:sc= -0.189 USER MOD Set 3.5: A 56 HIS : no HD1:sc= -6.93! C(o=-11!,f=-13!) USER MOD Set 3.6: A 59 CYS SG : rot 127:sc= -0.0522 USER MOD Single : A 16 SER OG : rot 87:sc= 0.213 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+ -160:sc= -0.105 (180deg=-0.476) USER MOD Single : A 23 HIS : no HD1:sc= -0.565 X(o=-0.57,f=-0.11) USER MOD Single : A 24 THR OG1 : rot 170:sc= 0 USER MOD Single : A 25 TYR OH : rot -148:sc= -0.763 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 143:sc= 0.816 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.45! C(o=-2.4!,f=-2.7!) USER MOD Single : A 44 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.2!) USER MOD Single : A 46 MET CE :methyl 168:sc= -0.473 (180deg=-0.661) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -157:sc= -0.0174 (180deg=-0.833) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 160:sc= -0.0713 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.428 11.663 0.604 1.00 0.00 N ATOM 176 CA SER A 16 13.143 10.925 -0.621 1.00 0.00 C ATOM 177 C SER A 16 12.772 9.479 -0.309 1.00 0.00 C ATOM 178 O SER A 16 11.971 8.864 -1.015 1.00 0.00 O ATOM 179 CB SER A 16 14.352 10.963 -1.558 1.00 0.00 C ATOM 180 OG SER A 16 15.415 10.177 -1.050 1.00 0.00 O ATOM 0 HA SER A 16 12.296 11.401 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.064 10.597 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.685 11.993 -1.685 1.00 0.00 H new ATOM 0 HG SER A 16 15.303 9.248 -1.341 1.00 0.00 H new ATOM 186 N LYS A 17 13.359 8.939 0.753 1.00 0.00 N ATOM 187 CA LYS A 17 13.092 7.566 1.162 1.00 0.00 C ATOM 188 C LYS A 17 11.604 7.246 1.053 1.00 0.00 C ATOM 189 O LYS A 17 10.758 8.132 1.179 1.00 0.00 O ATOM 190 CB LYS A 17 13.570 7.336 2.597 1.00 0.00 C ATOM 191 CG LYS A 17 15.062 7.072 2.706 1.00 0.00 C ATOM 192 CD LYS A 17 15.388 5.606 2.473 1.00 0.00 C ATOM 193 CE LYS A 17 16.815 5.280 2.885 1.00 0.00 C ATOM 194 NZ LYS A 17 17.810 5.835 1.925 1.00 0.00 N ATOM 0 H LYS A 17 14.025 9.433 1.347 1.00 0.00 H new ATOM 0 HA LYS A 17 13.639 6.902 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.319 8.209 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.028 6.490 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.595 7.684 1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.414 7.371 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.694 4.984 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.248 5.364 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.007 5.682 3.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.936 4.199 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.770 5.591 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.643 5.432 0.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.712 6.869 1.882 1.00 0.00 H new ATOM 208 N HIS A 18 11.292 5.975 0.821 1.00 0.00 N ATOM 209 CA HIS A 18 9.906 5.538 0.698 1.00 0.00 C ATOM 210 C HIS A 18 9.324 5.186 2.064 1.00 0.00 C ATOM 211 O HIS A 18 10.013 4.628 2.919 1.00 0.00 O ATOM 212 CB HIS A 18 9.810 4.332 -0.237 1.00 0.00 C ATOM 213 CG HIS A 18 9.579 4.702 -1.670 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.362 5.141 -2.147 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.418 4.698 -2.731 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.462 5.389 -3.440 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.700 5.129 -3.820 1.00 0.00 N ATOM 0 H HIS A 18 11.980 5.230 0.714 1.00 0.00 H new ATOM 0 HA HIS A 18 9.328 6.361 0.277 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.730 3.752 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.998 3.686 0.098 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.459 4.410 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.667 5.744 -4.078 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.064 5.232 -4.767 1.00 0.00 H new ATOM 225 N LYS A 19 8.052 5.515 2.263 1.00 0.00 N ATOM 226 CA LYS A 19 7.377 5.233 3.524 1.00 0.00 C ATOM 227 C LYS A 19 6.531 3.968 3.417 1.00 0.00 C ATOM 228 O LYS A 19 5.497 3.843 4.073 1.00 0.00 O ATOM 229 CB LYS A 19 6.494 6.416 3.929 1.00 0.00 C ATOM 230 CG LYS A 19 7.270 7.700 4.167 1.00 0.00 C ATOM 231 CD LYS A 19 6.341 8.893 4.315 1.00 0.00 C ATOM 232 CE LYS A 19 7.102 10.144 4.726 1.00 0.00 C ATOM 233 NZ LYS A 19 6.243 11.359 4.674 1.00 0.00 N ATOM 0 H LYS A 19 7.468 5.977 1.566 1.00 0.00 H new ATOM 0 HA LYS A 19 8.139 5.077 4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.752 6.589 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.948 6.157 4.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.878 7.597 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.955 7.872 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.825 9.073 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.576 8.670 5.059 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.490 10.017 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.961 10.279 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.799 12.190 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.893 11.495 3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.437 11.242 5.320 1.00 0.00 H new ATOM 247 N PHE A 20 6.979 3.030 2.588 1.00 0.00 N ATOM 248 CA PHE A 20 6.264 1.774 2.397 1.00 0.00 C ATOM 249 C PHE A 20 6.003 1.087 3.734 1.00 0.00 C ATOM 250 O PHE A 20 6.895 0.984 4.577 1.00 0.00 O ATOM 251 CB PHE A 20 7.060 0.844 1.480 1.00 0.00 C ATOM 252 CG PHE A 20 7.145 1.329 0.061 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.022 1.817 -0.587 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.348 1.297 -0.625 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.096 2.265 -1.892 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.429 1.744 -1.931 1.00 0.00 C ATOM 257 CZ PHE A 20 7.302 2.228 -2.565 1.00 0.00 C ATOM 0 H PHE A 20 7.834 3.117 2.038 1.00 0.00 H new ATOM 0 HA PHE A 20 5.305 1.999 1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.069 0.731 1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.600 -0.144 1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.077 1.848 -0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.233 0.919 -0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.213 2.643 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.373 1.715 -2.455 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.363 2.577 -3.585 1.00 0.00 H new ATOM 267 N LYS A 21 4.774 0.619 3.922 1.00 0.00 N ATOM 268 CA LYS A 21 4.393 -0.059 5.156 1.00 0.00 C ATOM 269 C LYS A 21 3.749 -1.409 4.858 1.00 0.00 C ATOM 270 O LYS A 21 2.748 -1.485 4.145 1.00 0.00 O ATOM 271 CB LYS A 21 3.429 0.812 5.964 1.00 0.00 C ATOM 272 CG LYS A 21 4.125 1.832 6.848 1.00 0.00 C ATOM 273 CD LYS A 21 4.501 1.238 8.195 1.00 0.00 C ATOM 274 CE LYS A 21 3.280 1.059 9.085 1.00 0.00 C ATOM 275 NZ LYS A 21 2.627 2.360 9.399 1.00 0.00 N ATOM 0 H LYS A 21 4.024 0.697 3.235 1.00 0.00 H new ATOM 0 HA LYS A 21 5.296 -0.229 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.762 1.334 5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.807 0.169 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.022 2.197 6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.471 2.691 6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.988 0.275 8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.223 1.887 8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.563 0.403 8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.575 0.568 10.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.034 2.255 10.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.356 3.081 9.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.034 2.654 8.596 1.00 0.00 H new ATOM 289 N ILE A 22 4.327 -2.470 5.410 1.00 0.00 N ATOM 290 CA ILE A 22 3.806 -3.816 5.205 1.00 0.00 C ATOM 291 C ILE A 22 2.352 -3.917 5.653 1.00 0.00 C ATOM 292 O ILE A 22 2.060 -3.944 6.849 1.00 0.00 O ATOM 293 CB ILE A 22 4.640 -4.864 5.966 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.264 -6.275 5.510 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.436 -4.715 7.466 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.686 -6.584 4.090 1.00 0.00 C ATOM 0 H ILE A 22 5.156 -2.424 6.002 1.00 0.00 H new ATOM 0 HA ILE A 22 3.869 -4.020 4.136 1.00 0.00 H new ATOM 0 HB ILE A 22 5.694 -4.699 5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.723 -7.000 6.183 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.185 -6.400 5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.032 -5.462 7.990 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.748 -3.718 7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.382 -4.857 7.706 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.387 -7.601 3.835 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.207 -5.883 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.769 -6.492 4.004 1.00 0.00 H new ATOM 308 N HIS A 23 1.443 -3.974 4.685 1.00 0.00 N ATOM 309 CA HIS A 23 0.018 -4.075 4.979 1.00 0.00 C ATOM 310 C HIS A 23 -0.656 -5.090 4.060 1.00 0.00 C ATOM 311 O HIS A 23 -0.107 -5.468 3.025 1.00 0.00 O ATOM 312 CB HIS A 23 -0.653 -2.710 4.829 1.00 0.00 C ATOM 313 CG HIS A 23 -0.676 -1.911 6.095 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.091 -0.597 6.149 1.00 0.00 N ATOM 315 CD2 HIS A 23 -0.334 -2.248 7.361 1.00 0.00 C ATOM 316 CE1 HIS A 23 -1.001 -0.160 7.393 1.00 0.00 C ATOM 317 NE2 HIS A 23 -0.545 -1.143 8.148 1.00 0.00 N ATOM 0 H HIS A 23 1.668 -3.952 3.690 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.092 -4.414 6.009 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.132 -2.141 4.059 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.676 -2.854 4.481 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.036 -3.208 7.690 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.257 0.832 7.734 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.377 -1.090 9.153 1.00 0.00 H new ATOM 325 N THR A 24 -1.850 -5.530 4.447 1.00 0.00 N ATOM 326 CA THR A 24 -2.598 -6.502 3.659 1.00 0.00 C ATOM 327 C THR A 24 -3.547 -5.810 2.688 1.00 0.00 C ATOM 328 O THR A 24 -4.001 -4.693 2.938 1.00 0.00 O ATOM 329 CB THR A 24 -3.408 -7.451 4.562 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.737 -7.628 5.815 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.603 -8.802 3.890 1.00 0.00 C ATOM 0 H THR A 24 -2.319 -5.229 5.301 1.00 0.00 H new ATOM 0 HA THR A 24 -1.867 -7.082 3.096 1.00 0.00 H new ATOM 0 HB THR A 24 -4.387 -7.004 4.735 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.329 -8.097 6.440 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.178 -9.455 4.546 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.140 -8.667 2.951 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.631 -9.253 3.690 1.00 0.00 H new ATOM 339 N TYR A 25 -3.842 -6.479 1.579 1.00 0.00 N ATOM 340 CA TYR A 25 -4.737 -5.927 0.569 1.00 0.00 C ATOM 341 C TYR A 25 -6.044 -6.712 0.510 1.00 0.00 C ATOM 342 O TYR A 25 -6.041 -7.937 0.397 1.00 0.00 O ATOM 343 CB TYR A 25 -4.060 -5.939 -0.803 1.00 0.00 C ATOM 344 CG TYR A 25 -2.741 -5.200 -0.834 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.664 -5.629 -0.067 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.571 -4.074 -1.628 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.457 -4.957 -0.091 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.368 -3.396 -1.660 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.314 -3.842 -0.890 1.00 0.00 C ATOM 350 OH TYR A 25 0.886 -3.169 -0.917 1.00 0.00 O ATOM 0 H TYR A 25 -3.474 -7.404 1.357 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.965 -4.898 0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.895 -6.972 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.734 -5.494 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.773 -6.503 0.559 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.394 -3.722 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.369 -5.303 0.512 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.253 -2.522 -2.284 1.00 0.00 H new ATOM 0 HH TYR A 25 0.722 -2.214 -1.062 1.00 0.00 H new ATOM 360 N GLY A 26 -7.161 -5.995 0.587 1.00 0.00 N ATOM 361 CA GLY A 26 -8.460 -6.640 0.541 1.00 0.00 C ATOM 362 C GLY A 26 -8.843 -7.073 -0.861 1.00 0.00 C ATOM 363 O GLY A 26 -9.854 -7.747 -1.055 1.00 0.00 O ATOM 0 H GLY A 26 -7.189 -4.980 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.454 -7.510 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.216 -5.956 0.926 1.00 0.00 H new ATOM 367 N SER A 27 -8.034 -6.683 -1.841 1.00 0.00 N ATOM 368 CA SER A 27 -8.297 -7.030 -3.232 1.00 0.00 C ATOM 369 C SER A 27 -7.000 -7.366 -3.962 1.00 0.00 C ATOM 370 O SER A 27 -5.907 -6.976 -3.551 1.00 0.00 O ATOM 371 CB SER A 27 -9.010 -5.878 -3.942 1.00 0.00 C ATOM 372 OG SER A 27 -8.480 -4.626 -3.543 1.00 0.00 O ATOM 0 H SER A 27 -7.191 -6.127 -1.697 1.00 0.00 H new ATOM 0 HA SER A 27 -8.941 -7.909 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.907 -5.993 -5.021 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.076 -5.913 -3.718 1.00 0.00 H new ATOM 0 HG SER A 27 -8.952 -3.907 -4.012 1.00 0.00 H new ATOM 378 N PRO A 28 -7.122 -8.109 -5.072 1.00 0.00 N ATOM 379 CA PRO A 28 -5.971 -8.514 -5.884 1.00 0.00 C ATOM 380 C PRO A 28 -5.339 -7.339 -6.622 1.00 0.00 C ATOM 381 O PRO A 28 -5.829 -6.912 -7.668 1.00 0.00 O ATOM 382 CB PRO A 28 -6.572 -9.509 -6.880 1.00 0.00 C ATOM 383 CG PRO A 28 -8.008 -9.125 -6.980 1.00 0.00 C ATOM 384 CD PRO A 28 -8.394 -8.609 -5.621 1.00 0.00 C ATOM 0 HA PRO A 28 -5.169 -8.931 -5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.077 -9.447 -7.849 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.460 -10.535 -6.530 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.156 -8.361 -7.744 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.622 -9.980 -7.262 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.141 -7.818 -5.689 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.819 -9.396 -4.998 1.00 0.00 H new ATOM 392 N THR A 29 -4.246 -6.818 -6.071 1.00 0.00 N ATOM 393 CA THR A 29 -3.547 -5.692 -6.676 1.00 0.00 C ATOM 394 C THR A 29 -2.322 -6.158 -7.453 1.00 0.00 C ATOM 395 O THR A 29 -1.773 -7.227 -7.183 1.00 0.00 O ATOM 396 CB THR A 29 -3.108 -4.667 -5.614 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.875 -4.842 -4.417 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.280 -3.246 -6.129 1.00 0.00 C ATOM 0 H THR A 29 -3.826 -7.159 -5.206 1.00 0.00 H new ATOM 0 HA THR A 29 -4.249 -5.216 -7.361 1.00 0.00 H new ATOM 0 HB THR A 29 -2.053 -4.832 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.303 -4.688 -3.636 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.963 -2.540 -5.361 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.672 -3.107 -7.023 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.328 -3.072 -6.372 1.00 0.00 H new ATOM 406 N PHE A 30 -1.897 -5.351 -8.419 1.00 0.00 N ATOM 407 CA PHE A 30 -0.735 -5.681 -9.236 1.00 0.00 C ATOM 408 C PHE A 30 0.445 -4.776 -8.896 1.00 0.00 C ATOM 409 O PHE A 30 0.310 -3.553 -8.846 1.00 0.00 O ATOM 410 CB PHE A 30 -1.077 -5.555 -10.722 1.00 0.00 C ATOM 411 CG PHE A 30 -1.856 -6.722 -11.259 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.239 -6.745 -11.177 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.205 -7.796 -11.845 1.00 0.00 C ATOM 414 CE1 PHE A 30 -3.958 -7.818 -11.669 1.00 0.00 C ATOM 415 CE2 PHE A 30 -1.919 -8.871 -12.340 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.297 -8.882 -12.253 1.00 0.00 C ATOM 0 H PHE A 30 -2.340 -4.463 -8.656 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.453 -6.712 -9.021 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.652 -4.642 -10.878 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.153 -5.452 -11.292 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.761 -5.915 -10.724 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.127 -7.793 -11.916 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.036 -7.825 -11.597 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.400 -9.702 -12.794 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.857 -9.720 -12.640 1.00 0.00 H new ATOM 426 N CYS A 31 1.603 -5.385 -8.661 1.00 0.00 N ATOM 427 CA CYS A 31 2.807 -4.635 -8.325 1.00 0.00 C ATOM 428 C CYS A 31 3.056 -3.522 -9.338 1.00 0.00 C ATOM 429 O CYS A 31 2.565 -3.573 -10.466 1.00 0.00 O ATOM 430 CB CYS A 31 4.016 -5.571 -8.270 1.00 0.00 C ATOM 431 SG CYS A 31 5.571 -4.750 -7.792 1.00 0.00 S ATOM 0 H CYS A 31 1.733 -6.396 -8.697 1.00 0.00 H new ATOM 0 HA CYS A 31 2.661 -4.182 -7.344 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.809 -6.374 -7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.148 -6.035 -9.248 1.00 0.00 H new ATOM 0 HG CYS A 31 6.339 -5.600 -7.178 1.00 0.00 H new ATOM 436 N ASP A 32 3.823 -2.518 -8.928 1.00 0.00 N ATOM 437 CA ASP A 32 4.139 -1.392 -9.800 1.00 0.00 C ATOM 438 C ASP A 32 5.574 -1.485 -10.309 1.00 0.00 C ATOM 439 O ASP A 32 5.885 -1.027 -11.408 1.00 0.00 O ATOM 440 CB ASP A 32 3.933 -0.071 -9.057 1.00 0.00 C ATOM 441 CG ASP A 32 3.778 1.105 -10.001 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.178 0.923 -11.081 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.255 2.208 -9.660 1.00 0.00 O ATOM 0 H ASP A 32 4.237 -2.460 -7.998 1.00 0.00 H new ATOM 0 HA ASP A 32 3.466 -1.427 -10.656 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.047 -0.146 -8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.781 0.107 -8.396 1.00 0.00 H new ATOM 448 N HIS A 33 6.446 -2.081 -9.501 1.00 0.00 N ATOM 449 CA HIS A 33 7.849 -2.235 -9.869 1.00 0.00 C ATOM 450 C HIS A 33 8.010 -3.273 -10.975 1.00 0.00 C ATOM 451 O HIS A 33 8.379 -2.943 -12.102 1.00 0.00 O ATOM 452 CB HIS A 33 8.677 -2.639 -8.649 1.00 0.00 C ATOM 453 CG HIS A 33 10.129 -2.845 -8.953 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.036 -1.809 -9.031 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.831 -3.976 -9.196 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.232 -2.294 -9.312 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.135 -3.607 -9.416 1.00 0.00 N ATOM 0 H HIS A 33 6.205 -2.465 -8.587 1.00 0.00 H new ATOM 0 HA HIS A 33 8.209 -1.276 -10.241 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.580 -1.869 -7.883 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.268 -3.558 -8.230 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.438 -4.982 -9.214 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.135 -1.715 -9.436 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.904 -4.244 -9.626 1.00 0.00 H new ATOM 465 N CYS A 34 7.731 -4.530 -10.645 1.00 0.00 N ATOM 466 CA CYS A 34 7.846 -5.618 -11.609 1.00 0.00 C ATOM 467 C CYS A 34 6.615 -5.680 -12.508 1.00 0.00 C ATOM 468 O CYS A 34 6.724 -5.899 -13.714 1.00 0.00 O ATOM 469 CB CYS A 34 8.029 -6.953 -10.883 1.00 0.00 C ATOM 470 SG CYS A 34 6.600 -7.449 -9.869 1.00 0.00 S ATOM 0 H CYS A 34 7.424 -4.820 -9.717 1.00 0.00 H new ATOM 0 HA CYS A 34 8.720 -5.428 -12.232 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.226 -7.731 -11.620 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.910 -6.889 -10.244 1.00 0.00 H new ATOM 0 HG CYS A 34 6.303 -6.492 -9.041 1.00 0.00 H new ATOM 475 N GLY A 35 5.442 -5.485 -11.912 1.00 0.00 N ATOM 476 CA GLY A 35 4.208 -5.523 -12.673 1.00 0.00 C ATOM 477 C GLY A 35 3.605 -6.912 -12.732 1.00 0.00 C ATOM 478 O GLY A 35 3.414 -7.468 -13.814 1.00 0.00 O ATOM 0 H GLY A 35 5.325 -5.301 -10.915 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.488 -4.837 -12.227 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.399 -5.170 -13.686 1.00 0.00 H new ATOM 482 N SER A 36 3.305 -7.475 -11.566 1.00 0.00 N ATOM 483 CA SER A 36 2.725 -8.811 -11.489 1.00 0.00 C ATOM 484 C SER A 36 1.680 -8.886 -10.380 1.00 0.00 C ATOM 485 O SER A 36 1.770 -8.177 -9.377 1.00 0.00 O ATOM 486 CB SER A 36 3.820 -9.852 -11.245 1.00 0.00 C ATOM 487 OG SER A 36 4.129 -9.952 -9.865 1.00 0.00 O ATOM 0 H SER A 36 3.454 -7.027 -10.662 1.00 0.00 H new ATOM 0 HA SER A 36 2.237 -9.024 -12.440 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.494 -10.822 -11.619 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.716 -9.580 -11.803 1.00 0.00 H new ATOM 0 HG SER A 36 4.830 -10.624 -9.735 1.00 0.00 H new ATOM 493 N LEU A 37 0.688 -9.750 -10.568 1.00 0.00 N ATOM 494 CA LEU A 37 -0.376 -9.919 -9.585 1.00 0.00 C ATOM 495 C LEU A 37 0.198 -10.272 -8.217 1.00 0.00 C ATOM 496 O LEU A 37 1.001 -11.198 -8.088 1.00 0.00 O ATOM 497 CB LEU A 37 -1.348 -11.009 -10.039 1.00 0.00 C ATOM 498 CG LEU A 37 -2.707 -11.032 -9.338 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.605 -11.745 -7.999 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.234 -9.616 -9.151 1.00 0.00 C ATOM 0 H LEU A 37 0.599 -10.344 -11.392 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.913 -8.974 -9.501 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.516 -10.895 -11.110 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.870 -11.978 -9.893 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.409 -11.581 -9.966 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.582 -11.751 -7.515 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.272 -12.771 -8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.888 -11.225 -7.363 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.202 -9.651 -8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.532 -9.044 -8.544 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.346 -9.138 -10.124 1.00 0.00 H new ATOM 512 N LEU A 38 -0.220 -9.531 -7.197 1.00 0.00 N ATOM 513 CA LEU A 38 0.251 -9.767 -5.836 1.00 0.00 C ATOM 514 C LEU A 38 -0.461 -10.963 -5.213 1.00 0.00 C ATOM 515 O LEU A 38 -1.678 -10.948 -5.029 1.00 0.00 O ATOM 516 CB LEU A 38 0.029 -8.522 -4.975 1.00 0.00 C ATOM 517 CG LEU A 38 0.847 -7.287 -5.357 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.286 -6.046 -4.681 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.310 -7.483 -4.988 1.00 0.00 C ATOM 0 H LEU A 38 -0.884 -8.762 -7.286 1.00 0.00 H new ATOM 0 HA LEU A 38 1.318 -9.985 -5.880 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.028 -8.260 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.254 -8.776 -3.939 1.00 0.00 H new ATOM 0 HG LEU A 38 0.780 -7.149 -6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.880 -5.177 -4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.747 -5.897 -4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.322 -6.173 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.878 -6.595 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.396 -7.646 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.706 -8.348 -5.519 1.00 0.00 H new ATOM 531 N TYR A 39 0.306 -11.998 -4.889 1.00 0.00 N ATOM 532 CA TYR A 39 -0.251 -13.204 -4.287 1.00 0.00 C ATOM 533 C TYR A 39 0.163 -13.322 -2.823 1.00 0.00 C ATOM 534 O TYR A 39 1.327 -13.124 -2.477 1.00 0.00 O ATOM 535 CB TYR A 39 0.205 -14.442 -5.059 1.00 0.00 C ATOM 536 CG TYR A 39 -0.599 -14.703 -6.314 1.00 0.00 C ATOM 537 CD1 TYR A 39 -1.867 -15.267 -6.245 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.089 -14.388 -7.567 1.00 0.00 C ATOM 539 CE1 TYR A 39 -2.605 -15.508 -7.388 1.00 0.00 C ATOM 540 CE2 TYR A 39 -0.820 -14.624 -8.715 1.00 0.00 C ATOM 541 CZ TYR A 39 -2.077 -15.184 -8.620 1.00 0.00 C ATOM 542 OH TYR A 39 -2.808 -15.422 -9.762 1.00 0.00 O ATOM 0 H TYR A 39 1.315 -12.026 -5.033 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.338 -13.135 -4.334 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.255 -14.326 -5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.137 -15.312 -4.406 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.283 -15.521 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.896 -13.951 -7.645 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.589 -15.947 -7.317 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.410 -14.371 -9.682 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.293 -15.136 -10.545 1.00 0.00 H new ATOM 552 N GLY A 40 -0.801 -13.649 -1.967 1.00 0.00 N ATOM 553 CA GLY A 40 -0.518 -13.790 -0.551 1.00 0.00 C ATOM 554 C GLY A 40 -1.730 -13.503 0.314 1.00 0.00 C ATOM 555 O GLY A 40 -2.575 -12.680 -0.042 1.00 0.00 O ATOM 0 H GLY A 40 -1.772 -13.819 -2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.166 -14.802 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.290 -13.112 -0.276 1.00 0.00 H new ATOM 559 N LEU A 41 -1.818 -14.183 1.451 1.00 0.00 N ATOM 560 CA LEU A 41 -2.937 -13.999 2.369 1.00 0.00 C ATOM 561 C LEU A 41 -2.660 -12.859 3.344 1.00 0.00 C ATOM 562 O LEU A 41 -3.500 -11.982 3.544 1.00 0.00 O ATOM 563 CB LEU A 41 -3.207 -15.291 3.141 1.00 0.00 C ATOM 564 CG LEU A 41 -4.659 -15.535 3.555 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.559 -15.602 2.331 1.00 0.00 C ATOM 566 CD2 LEU A 41 -4.773 -16.812 4.374 1.00 0.00 C ATOM 0 H LEU A 41 -1.128 -14.867 1.760 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.819 -13.744 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.878 -16.131 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.589 -15.290 4.039 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.985 -14.700 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.588 -15.776 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.501 -14.661 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.234 -16.417 1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.813 -16.969 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.428 -17.658 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.160 -16.725 5.271 1.00 0.00 H new ATOM 578 N ILE A 42 -1.475 -12.877 3.946 1.00 0.00 N ATOM 579 CA ILE A 42 -1.086 -11.843 4.897 1.00 0.00 C ATOM 580 C ILE A 42 0.240 -11.203 4.501 1.00 0.00 C ATOM 581 O ILE A 42 1.175 -11.890 4.087 1.00 0.00 O ATOM 582 CB ILE A 42 -0.964 -12.409 6.324 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.607 -11.293 7.309 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.079 -13.515 6.368 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.800 -10.478 7.757 1.00 0.00 C ATOM 0 H ILE A 42 -0.768 -13.596 3.792 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.871 -11.087 4.880 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.926 -12.832 6.615 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.128 -11.732 8.184 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.123 -10.629 6.845 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.153 -13.905 7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.214 -14.318 5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.046 -13.116 6.061 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.472 -9.706 8.453 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.267 -10.010 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -2.521 -11.130 8.251 1.00 0.00 H new ATOM 597 N HIS A 43 0.315 -9.882 4.631 1.00 0.00 N ATOM 598 CA HIS A 43 1.528 -9.148 4.289 1.00 0.00 C ATOM 599 C HIS A 43 1.960 -9.449 2.857 1.00 0.00 C ATOM 600 O HIS A 43 3.106 -9.822 2.610 1.00 0.00 O ATOM 601 CB HIS A 43 2.656 -9.504 5.259 1.00 0.00 C ATOM 602 CG HIS A 43 2.256 -9.417 6.700 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.448 -10.446 7.598 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.673 -8.415 7.398 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.999 -10.081 8.785 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.524 -8.852 8.691 1.00 0.00 N ATOM 0 H HIS A 43 -0.450 -9.298 4.971 1.00 0.00 H new ATOM 0 HA HIS A 43 1.312 -8.083 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.001 -10.516 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.499 -8.836 5.084 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.379 -7.451 7.010 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.017 -10.685 9.680 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.113 -8.315 9.455 1.00 0.00 H new ATOM 614 N GLN A 44 1.033 -9.284 1.918 1.00 0.00 N ATOM 615 CA GLN A 44 1.319 -9.540 0.511 1.00 0.00 C ATOM 616 C GLN A 44 2.393 -8.590 -0.008 1.00 0.00 C ATOM 617 O GLN A 44 3.462 -9.021 -0.437 1.00 0.00 O ATOM 618 CB GLN A 44 0.045 -9.394 -0.324 1.00 0.00 C ATOM 619 CG GLN A 44 -0.970 -10.499 -0.083 1.00 0.00 C ATOM 620 CD GLN A 44 -2.372 -10.106 -0.506 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.676 -10.033 -1.697 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.235 -9.850 0.470 1.00 0.00 N ATOM 0 H GLN A 44 0.079 -8.975 2.106 1.00 0.00 H new ATOM 0 HA GLN A 44 1.690 -10.561 0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.417 -8.432 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.312 -9.382 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.666 -11.392 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.973 -10.759 0.975 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.940 -9.923 1.444 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.193 -9.580 0.246 1.00 0.00 H new ATOM 631 N GLY A 45 2.100 -7.293 0.035 1.00 0.00 N ATOM 632 CA GLY A 45 3.051 -6.303 -0.435 1.00 0.00 C ATOM 633 C GLY A 45 3.187 -5.132 0.518 1.00 0.00 C ATOM 634 O GLY A 45 2.904 -5.257 1.709 1.00 0.00 O ATOM 0 H GLY A 45 1.222 -6.911 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.025 -6.774 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.737 -5.937 -1.413 1.00 0.00 H new ATOM 638 N MET A 46 3.622 -3.991 -0.007 1.00 0.00 N ATOM 639 CA MET A 46 3.795 -2.793 0.807 1.00 0.00 C ATOM 640 C MET A 46 3.048 -1.610 0.198 1.00 0.00 C ATOM 641 O MET A 46 2.892 -1.521 -1.020 1.00 0.00 O ATOM 642 CB MET A 46 5.280 -2.455 0.946 1.00 0.00 C ATOM 643 CG MET A 46 6.144 -3.653 1.306 1.00 0.00 C ATOM 644 SD MET A 46 7.696 -3.178 2.092 1.00 0.00 S ATOM 645 CE MET A 46 7.107 -2.582 3.675 1.00 0.00 C ATOM 0 H MET A 46 3.861 -3.871 -0.991 1.00 0.00 H new ATOM 0 HA MET A 46 3.381 -2.993 1.795 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.637 -2.029 0.008 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.400 -1.688 1.711 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.588 -4.309 1.976 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.358 -4.226 0.404 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.951 -2.453 4.352 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.601 -1.626 3.539 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.409 -3.304 4.099 1.00 0.00 H new ATOM 655 N LYS A 47 2.587 -0.704 1.053 1.00 0.00 N ATOM 656 CA LYS A 47 1.857 0.475 0.601 1.00 0.00 C ATOM 657 C LYS A 47 2.441 1.745 1.211 1.00 0.00 C ATOM 658 O LYS A 47 2.542 1.869 2.432 1.00 0.00 O ATOM 659 CB LYS A 47 0.376 0.354 0.967 1.00 0.00 C ATOM 660 CG LYS A 47 -0.453 1.556 0.550 1.00 0.00 C ATOM 661 CD LYS A 47 -0.985 1.403 -0.865 1.00 0.00 C ATOM 662 CE LYS A 47 -2.350 0.733 -0.878 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.247 -0.739 -0.674 1.00 0.00 N ATOM 0 H LYS A 47 2.706 -0.763 2.064 1.00 0.00 H new ATOM 0 HA LYS A 47 1.953 0.537 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.034 -0.540 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.287 0.218 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.286 1.682 1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.155 2.459 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.055 2.383 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.284 0.814 -1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.974 1.165 -0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.844 0.934 -1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.121 -1.197 -1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.439 -1.109 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.108 -0.941 0.337 1.00 0.00 H new ATOM 677 N CYS A 48 2.823 2.686 0.355 1.00 0.00 N ATOM 678 CA CYS A 48 3.396 3.947 0.810 1.00 0.00 C ATOM 679 C CYS A 48 2.317 4.857 1.390 1.00 0.00 C ATOM 680 O CYS A 48 1.124 4.627 1.191 1.00 0.00 O ATOM 681 CB CYS A 48 4.108 4.654 -0.346 1.00 0.00 C ATOM 682 SG CYS A 48 5.503 5.704 0.172 1.00 0.00 S ATOM 0 H CYS A 48 2.746 2.599 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 48 4.120 3.727 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.473 3.904 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.385 5.268 -0.883 1.00 0.00 H new ATOM 0 HG CYS A 48 6.495 5.547 -0.654 1.00 0.00 H new ATOM 687 N ASP A 49 2.745 5.890 2.107 1.00 0.00 N ATOM 688 CA ASP A 49 1.817 6.835 2.715 1.00 0.00 C ATOM 689 C ASP A 49 1.755 8.130 1.911 1.00 0.00 C ATOM 690 O ASP A 49 0.864 8.957 2.111 1.00 0.00 O ATOM 691 CB ASP A 49 2.232 7.135 4.157 1.00 0.00 C ATOM 692 CG ASP A 49 1.824 6.036 5.117 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.606 5.851 5.326 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.722 5.359 5.660 1.00 0.00 O ATOM 0 H ASP A 49 3.729 6.094 2.281 1.00 0.00 H new ATOM 0 HA ASP A 49 0.826 6.382 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.313 7.269 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.781 8.076 4.473 1.00 0.00 H new ATOM 699 N THR A 50 2.708 8.301 1.000 1.00 0.00 N ATOM 700 CA THR A 50 2.764 9.496 0.167 1.00 0.00 C ATOM 701 C THR A 50 2.431 9.170 -1.284 1.00 0.00 C ATOM 702 O THR A 50 1.588 9.822 -1.900 1.00 0.00 O ATOM 703 CB THR A 50 4.153 10.158 0.227 1.00 0.00 C ATOM 704 OG1 THR A 50 4.166 11.344 -0.576 1.00 0.00 O ATOM 705 CG2 THR A 50 5.231 9.200 -0.257 1.00 0.00 C ATOM 0 H THR A 50 3.452 7.627 0.820 1.00 0.00 H new ATOM 0 HA THR A 50 2.022 10.191 0.560 1.00 0.00 H new ATOM 0 HB THR A 50 4.361 10.420 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.052 11.760 -0.531 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.203 9.690 -0.205 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.239 8.312 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.025 8.911 -1.288 1.00 0.00 H new ATOM 713 N CYS A 51 3.098 8.156 -1.826 1.00 0.00 N ATOM 714 CA CYS A 51 2.873 7.743 -3.206 1.00 0.00 C ATOM 715 C CYS A 51 1.914 6.558 -3.269 1.00 0.00 C ATOM 716 O CYS A 51 1.524 6.119 -4.351 1.00 0.00 O ATOM 717 CB CYS A 51 4.200 7.374 -3.873 1.00 0.00 C ATOM 718 SG CYS A 51 4.890 5.780 -3.325 1.00 0.00 S ATOM 0 H CYS A 51 3.799 7.605 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 51 2.425 8.580 -3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.055 7.343 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.927 8.161 -3.671 1.00 0.00 H new ATOM 0 HG CYS A 51 5.270 5.875 -2.085 1.00 0.00 H new ATOM 723 N ASP A 52 1.538 6.046 -2.103 1.00 0.00 N ATOM 724 CA ASP A 52 0.623 4.913 -2.025 1.00 0.00 C ATOM 725 C ASP A 52 0.856 3.945 -3.181 1.00 0.00 C ATOM 726 O ASP A 52 -0.070 3.611 -3.920 1.00 0.00 O ATOM 727 CB ASP A 52 -0.827 5.399 -2.034 1.00 0.00 C ATOM 728 CG ASP A 52 -1.181 6.138 -3.310 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.710 7.281 -3.483 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.931 5.574 -4.135 1.00 0.00 O ATOM 0 H ASP A 52 1.852 6.397 -1.198 1.00 0.00 H new ATOM 0 HA ASP A 52 0.815 4.386 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.494 4.545 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.993 6.055 -1.179 1.00 0.00 H new ATOM 735 N MET A 53 2.099 3.500 -3.332 1.00 0.00 N ATOM 736 CA MET A 53 2.453 2.571 -4.398 1.00 0.00 C ATOM 737 C MET A 53 2.380 1.128 -3.909 1.00 0.00 C ATOM 738 O MET A 53 2.856 0.807 -2.820 1.00 0.00 O ATOM 739 CB MET A 53 3.858 2.874 -4.922 1.00 0.00 C ATOM 740 CG MET A 53 4.101 2.372 -6.336 1.00 0.00 C ATOM 741 SD MET A 53 5.510 3.173 -7.125 1.00 0.00 S ATOM 742 CE MET A 53 6.835 2.059 -6.663 1.00 0.00 C ATOM 0 H MET A 53 2.877 3.768 -2.730 1.00 0.00 H new ATOM 0 HA MET A 53 1.736 2.697 -5.209 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.023 3.951 -4.894 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.591 2.422 -4.254 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.267 1.295 -6.311 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.208 2.543 -6.937 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.787 2.589 -6.705 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.667 1.694 -5.650 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.859 1.216 -7.353 1.00 0.00 H new ATOM 752 N ASN A 54 1.782 0.262 -4.720 1.00 0.00 N ATOM 753 CA ASN A 54 1.646 -1.147 -4.368 1.00 0.00 C ATOM 754 C ASN A 54 2.759 -1.976 -5.003 1.00 0.00 C ATOM 755 O ASN A 54 2.742 -2.241 -6.205 1.00 0.00 O ATOM 756 CB ASN A 54 0.282 -1.677 -4.815 1.00 0.00 C ATOM 757 CG ASN A 54 -0.806 -0.625 -4.721 1.00 0.00 C ATOM 758 OD1 ASN A 54 -1.251 -0.272 -3.629 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.240 -0.119 -5.870 1.00 0.00 N ATOM 0 H ASN A 54 1.384 0.511 -5.625 1.00 0.00 H new ATOM 0 HA ASN A 54 1.725 -1.234 -3.284 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.352 -2.032 -5.843 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.009 -2.534 -4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.971 0.592 -5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.842 -0.442 -6.752 1.00 0.00 H new ATOM 766 N VAL A 55 3.726 -2.382 -4.186 1.00 0.00 N ATOM 767 CA VAL A 55 4.847 -3.182 -4.666 1.00 0.00 C ATOM 768 C VAL A 55 5.137 -4.343 -3.723 1.00 0.00 C ATOM 769 O VAL A 55 4.691 -4.352 -2.575 1.00 0.00 O ATOM 770 CB VAL A 55 6.120 -2.329 -4.820 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.935 -1.284 -5.910 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.484 -1.673 -3.497 1.00 0.00 C ATOM 0 H VAL A 55 3.756 -2.170 -3.189 1.00 0.00 H new ATOM 0 HA VAL A 55 4.561 -3.574 -5.642 1.00 0.00 H new ATOM 0 HB VAL A 55 6.941 -2.983 -5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.845 -0.691 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.726 -1.780 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.102 -0.631 -5.650 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.386 -1.074 -3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.665 -1.031 -3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.662 -2.443 -2.746 1.00 0.00 H new ATOM 782 N HIS A 56 5.889 -5.324 -4.214 1.00 0.00 N ATOM 783 CA HIS A 56 6.240 -6.491 -3.414 1.00 0.00 C ATOM 784 C HIS A 56 7.196 -6.110 -2.287 1.00 0.00 C ATOM 785 O HIS A 56 7.961 -5.153 -2.404 1.00 0.00 O ATOM 786 CB HIS A 56 6.876 -7.567 -4.295 1.00 0.00 C ATOM 787 CG HIS A 56 5.929 -8.162 -5.291 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.944 -7.837 -6.631 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.936 -9.068 -5.136 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.000 -8.516 -7.257 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.374 -9.271 -6.373 1.00 0.00 N ATOM 0 H HIS A 56 6.266 -5.333 -5.162 1.00 0.00 H new ATOM 0 HA HIS A 56 5.325 -6.887 -2.973 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.725 -7.136 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.268 -8.361 -3.659 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.640 -9.543 -4.212 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.778 -8.463 -8.313 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.599 -9.902 -6.576 1.00 0.00 H new ATOM 799 N LYS A 57 7.145 -6.865 -1.194 1.00 0.00 N ATOM 800 CA LYS A 57 8.006 -6.607 -0.046 1.00 0.00 C ATOM 801 C LYS A 57 9.477 -6.686 -0.440 1.00 0.00 C ATOM 802 O LYS A 57 10.330 -6.057 0.186 1.00 0.00 O ATOM 803 CB LYS A 57 7.712 -7.610 1.073 1.00 0.00 C ATOM 804 CG LYS A 57 7.933 -7.049 2.467 1.00 0.00 C ATOM 805 CD LYS A 57 9.361 -7.267 2.936 1.00 0.00 C ATOM 806 CE LYS A 57 9.768 -6.239 3.981 1.00 0.00 C ATOM 807 NZ LYS A 57 11.205 -6.363 4.350 1.00 0.00 N ATOM 0 H LYS A 57 6.517 -7.660 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 57 7.798 -5.599 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.679 -7.946 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.345 -8.487 0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.707 -5.983 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.243 -7.524 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.459 -8.269 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.038 -7.208 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.576 -5.237 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.152 -6.363 4.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.443 -5.645 5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.383 -7.311 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.794 -6.219 3.505 1.00 0.00 H new ATOM 821 N GLN A 58 9.766 -7.459 -1.481 1.00 0.00 N ATOM 822 CA GLN A 58 11.135 -7.618 -1.958 1.00 0.00 C ATOM 823 C GLN A 58 11.458 -6.590 -3.037 1.00 0.00 C ATOM 824 O GLN A 58 12.596 -6.136 -3.157 1.00 0.00 O ATOM 825 CB GLN A 58 11.347 -9.031 -2.503 1.00 0.00 C ATOM 826 CG GLN A 58 10.404 -9.392 -3.640 1.00 0.00 C ATOM 827 CD GLN A 58 10.966 -10.472 -4.544 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.416 -11.518 -4.075 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.943 -10.224 -5.848 1.00 0.00 N ATOM 0 H GLN A 58 9.071 -7.985 -2.011 1.00 0.00 H new ATOM 0 HA GLN A 58 11.808 -7.457 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.376 -9.127 -2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.216 -9.748 -1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.454 -9.729 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.196 -8.500 -4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.561 -9.344 -6.193 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.308 -10.914 -6.505 1.00 0.00 H new ATOM 838 N CYS A 59 10.449 -6.226 -3.822 1.00 0.00 N ATOM 839 CA CYS A 59 10.624 -5.252 -4.892 1.00 0.00 C ATOM 840 C CYS A 59 11.097 -3.912 -4.336 1.00 0.00 C ATOM 841 O CYS A 59 11.856 -3.191 -4.984 1.00 0.00 O ATOM 842 CB CYS A 59 9.314 -5.065 -5.660 1.00 0.00 C ATOM 843 SG CYS A 59 9.111 -6.199 -7.071 1.00 0.00 S ATOM 0 H CYS A 59 9.501 -6.592 -3.737 1.00 0.00 H new ATOM 0 HA CYS A 59 11.385 -5.631 -5.574 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.479 -5.204 -4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.261 -4.038 -6.022 1.00 0.00 H new ATOM 0 HG CYS A 59 7.977 -6.825 -6.965 1.00 0.00 H new ATOM 848 N VAL A 60 10.641 -3.584 -3.131 1.00 0.00 N ATOM 849 CA VAL A 60 11.017 -2.331 -2.486 1.00 0.00 C ATOM 850 C VAL A 60 12.531 -2.149 -2.481 1.00 0.00 C ATOM 851 O VAL A 60 13.031 -1.026 -2.414 1.00 0.00 O ATOM 852 CB VAL A 60 10.498 -2.268 -1.038 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.985 -2.420 -1.005 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.168 -3.335 -0.185 1.00 0.00 C ATOM 0 H VAL A 60 10.011 -4.168 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 60 10.559 -1.527 -3.063 1.00 0.00 H new ATOM 0 HB VAL A 60 10.750 -1.292 -0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.637 -2.373 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.526 -1.616 -1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.706 -3.381 -1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.789 -3.276 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.949 -4.320 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.246 -3.174 -0.182 1.00 0.00 H new ATOM 864 N ILE A 61 13.255 -3.261 -2.552 1.00 0.00 N ATOM 865 CA ILE A 61 14.712 -3.223 -2.557 1.00 0.00 C ATOM 866 C ILE A 61 15.244 -2.678 -3.878 1.00 0.00 C ATOM 867 O ILE A 61 16.318 -2.081 -3.927 1.00 0.00 O ATOM 868 CB ILE A 61 15.312 -4.621 -2.313 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.752 -4.501 -1.808 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.260 -5.449 -3.588 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.239 -5.730 -1.075 1.00 0.00 C ATOM 0 H ILE A 61 12.857 -4.198 -2.607 1.00 0.00 H new ATOM 0 HA ILE A 61 15.013 -2.560 -1.746 1.00 0.00 H new ATOM 0 HB ILE A 61 14.720 -5.126 -1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.411 -4.308 -2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.825 -3.639 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.687 -6.434 -3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.224 -5.558 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.831 -4.949 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.266 -5.574 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.604 -5.912 -0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.198 -6.591 -1.742 1.00 0.00 H new ATOM 883 N ASN A 62 14.482 -2.885 -4.947 1.00 0.00 N ATOM 884 CA ASN A 62 14.876 -2.413 -6.270 1.00 0.00 C ATOM 885 C ASN A 62 14.343 -1.007 -6.526 1.00 0.00 C ATOM 886 O ASN A 62 15.012 -0.181 -7.147 1.00 0.00 O ATOM 887 CB ASN A 62 14.363 -3.369 -7.349 1.00 0.00 C ATOM 888 CG ASN A 62 15.118 -4.684 -7.362 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.233 -4.767 -7.877 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.512 -5.720 -6.794 1.00 0.00 N ATOM 0 H ASN A 62 13.588 -3.376 -4.923 1.00 0.00 H new ATOM 0 HA ASN A 62 15.965 -2.383 -6.309 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.303 -3.563 -7.185 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.452 -2.892 -8.325 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.971 -6.631 -6.773 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.587 -5.605 -6.379 1.00 0.00 H new ATOM 897 N VAL A 63 13.133 -0.741 -6.042 1.00 0.00 N ATOM 898 CA VAL A 63 12.510 0.566 -6.217 1.00 0.00 C ATOM 899 C VAL A 63 13.409 1.678 -5.688 1.00 0.00 C ATOM 900 O VAL A 63 13.989 1.580 -4.607 1.00 0.00 O ATOM 901 CB VAL A 63 11.148 0.638 -5.502 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.539 2.024 -5.652 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.206 -0.428 -6.042 1.00 0.00 C ATOM 0 H VAL A 63 12.565 -1.413 -5.526 1.00 0.00 H new ATOM 0 HA VAL A 63 12.358 0.704 -7.287 1.00 0.00 H new ATOM 0 HB VAL A 63 11.304 0.449 -4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.577 2.056 -5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.208 2.765 -5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.395 2.246 -6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.248 -0.363 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.054 -0.272 -7.110 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.640 -1.414 -5.878 1.00 0.00 H new ATOM 913 N PRO A 64 13.528 2.763 -6.468 1.00 0.00 N ATOM 914 CA PRO A 64 14.354 3.916 -6.098 1.00 0.00 C ATOM 915 C PRO A 64 13.766 4.700 -4.929 1.00 0.00 C ATOM 916 O PRO A 64 12.548 4.758 -4.759 1.00 0.00 O ATOM 917 CB PRO A 64 14.357 4.772 -7.367 1.00 0.00 C ATOM 918 CG PRO A 64 13.101 4.401 -8.078 1.00 0.00 C ATOM 919 CD PRO A 64 12.865 2.948 -7.770 1.00 0.00 C ATOM 0 HA PRO A 64 15.348 3.615 -5.767 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.377 5.835 -7.127 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.234 4.567 -7.980 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.265 5.013 -7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.198 4.562 -9.152 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.801 2.716 -7.716 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.294 2.300 -8.535 1.00 0.00 H new ATOM 927 N SER A 65 14.638 5.302 -4.127 1.00 0.00 N ATOM 928 CA SER A 65 14.205 6.079 -2.972 1.00 0.00 C ATOM 929 C SER A 65 13.817 7.495 -3.386 1.00 0.00 C ATOM 930 O SER A 65 13.752 8.402 -2.554 1.00 0.00 O ATOM 931 CB SER A 65 15.314 6.129 -1.919 1.00 0.00 C ATOM 932 OG SER A 65 15.231 5.022 -1.039 1.00 0.00 O ATOM 0 H SER A 65 15.649 5.266 -4.256 1.00 0.00 H new ATOM 0 HA SER A 65 13.330 5.591 -2.544 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.287 6.135 -2.411 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.239 7.056 -1.351 1.00 0.00 H new ATOM 0 HG SER A 65 16.095 4.891 -0.596 1.00 0.00 H new ATOM 938 N LEU A 66 13.559 7.678 -4.676 1.00 0.00 N ATOM 939 CA LEU A 66 13.176 8.984 -5.202 1.00 0.00 C ATOM 940 C LEU A 66 11.676 9.215 -5.048 1.00 0.00 C ATOM 941 O LEU A 66 11.067 9.950 -5.825 1.00 0.00 O ATOM 942 CB LEU A 66 13.572 9.098 -6.675 1.00 0.00 C ATOM 943 CG LEU A 66 15.063 9.294 -6.956 1.00 0.00 C ATOM 944 CD1 LEU A 66 15.481 10.723 -6.646 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.892 8.307 -6.148 1.00 0.00 C ATOM 0 H LEU A 66 13.608 6.939 -5.377 1.00 0.00 H new ATOM 0 HA LEU A 66 13.703 9.747 -4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.241 8.196 -7.190 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.027 9.934 -7.113 1.00 0.00 H new ATOM 0 HG LEU A 66 15.241 9.106 -8.015 1.00 0.00 H new ATOM 0 HD11 LEU A 66 16.545 10.844 -6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 66 14.910 11.412 -7.269 1.00 0.00 H new ATOM 0 HD13 LEU A 66 15.288 10.939 -5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.950 8.461 -6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.709 8.463 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.612 7.289 -6.419 1.00 0.00 H new ATOM 957 N CYS A 67 11.087 8.585 -4.038 1.00 0.00 N ATOM 958 CA CYS A 67 9.658 8.722 -3.779 1.00 0.00 C ATOM 959 C CYS A 67 9.203 10.163 -3.993 1.00 0.00 C ATOM 960 O CYS A 67 9.934 11.107 -3.696 1.00 0.00 O ATOM 961 CB CYS A 67 9.333 8.280 -2.351 1.00 0.00 C ATOM 962 SG CYS A 67 7.560 8.354 -1.936 1.00 0.00 S ATOM 0 H CYS A 67 11.577 7.974 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 67 9.123 8.082 -4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.686 7.259 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.885 8.909 -1.653 1.00 0.00 H new ATOM 0 HG CYS A 67 7.087 7.147 -1.837 1.00 0.00 H new