USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=17 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 142:sc= -0.371 USER MOD Set 1.2: A 34 CYS SG : rot -51:sc= -0.315 USER MOD Set 1.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -8.89! C(o=-11!,f=-12!) USER MOD Set 1.5: A 59 CYS SG : rot 136:sc= -1.32 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -4.39! C(o=-7.5!,f=-9.1!) USER MOD Set 2.2: A 48 CYS SG : rot 132:sc= 1.25 USER MOD Set 2.3: A 51 CYS SG : rot -67:sc= -2.14! USER MOD Set 2.4: A 67 CYS SG : rot 162:sc= -2.23 USER MOD Single : A 16 SER OG : rot 35:sc= 0.165 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= -0.151 X(o=-0.15,f=-0.0059) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 150:sc= -1.28 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 169:sc= 0.13 USER MOD Single : A 33 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-0.33) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.22 X(o=-1.2,f=-0.98) USER MOD Single : A 44 GLN : amide:sc= -2.44 K(o=-2.4,f=-9.7!) USER MOD Single : A 46 MET CE :methyl -166:sc= -1.76 (180deg=-2.16) 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 -150:sc= -0.156 (180deg=-0.534) USER MOD Single : A 54 ASN : amide:sc= -1.94 K(o=-1.9,f=-5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 62 ASN : amide:sc= -9.47! C(o=-9.5!,f=-6.4!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.491 11.365 0.715 1.00 0.00 N ATOM 176 CA SER A 16 13.058 10.662 -0.487 1.00 0.00 C ATOM 177 C SER A 16 12.640 9.232 -0.159 1.00 0.00 C ATOM 178 O SER A 16 11.710 8.691 -0.758 1.00 0.00 O ATOM 179 CB SER A 16 14.178 10.652 -1.529 1.00 0.00 C ATOM 180 OG SER A 16 14.669 11.961 -1.763 1.00 0.00 O ATOM 0 HA SER A 16 12.196 11.189 -0.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.991 10.011 -1.188 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.807 10.227 -2.462 1.00 0.00 H new ATOM 0 HG SER A 16 14.648 12.473 -0.927 1.00 0.00 H new ATOM 186 N LYS A 17 13.334 8.624 0.797 1.00 0.00 N ATOM 187 CA LYS A 17 13.036 7.257 1.208 1.00 0.00 C ATOM 188 C LYS A 17 11.541 6.972 1.108 1.00 0.00 C ATOM 189 O LYS A 17 10.713 7.841 1.384 1.00 0.00 O ATOM 190 CB LYS A 17 13.517 7.018 2.641 1.00 0.00 C ATOM 191 CG LYS A 17 14.943 6.500 2.725 1.00 0.00 C ATOM 192 CD LYS A 17 15.057 5.089 2.173 1.00 0.00 C ATOM 193 CE LYS A 17 14.851 4.046 3.261 1.00 0.00 C ATOM 194 NZ LYS A 17 14.844 2.663 2.709 1.00 0.00 N ATOM 0 H LYS A 17 14.107 9.057 1.302 1.00 0.00 H new ATOM 0 HA LYS A 17 13.562 6.579 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.445 7.951 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.851 6.304 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.605 7.164 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.275 6.514 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.318 4.945 1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.038 4.953 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.642 4.136 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.908 4.237 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.701 1.982 3.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.073 2.569 2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.753 2.471 2.242 1.00 0.00 H new ATOM 208 N HIS A 18 11.201 5.750 0.712 1.00 0.00 N ATOM 209 CA HIS A 18 9.805 5.350 0.578 1.00 0.00 C ATOM 210 C HIS A 18 9.232 4.918 1.924 1.00 0.00 C ATOM 211 O HIS A 18 9.863 4.165 2.667 1.00 0.00 O ATOM 212 CB HIS A 18 9.674 4.212 -0.435 1.00 0.00 C ATOM 213 CG HIS A 18 9.557 4.681 -1.852 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.371 5.115 -2.406 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.488 4.785 -2.829 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.577 5.464 -3.663 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.854 5.274 -3.945 1.00 0.00 N ATOM 0 H HIS A 18 11.873 5.019 0.478 1.00 0.00 H new ATOM 0 HA HIS A 18 9.238 6.210 0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.542 3.558 -0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.798 3.614 -0.186 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.534 4.531 -2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.829 5.841 -4.345 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.297 5.460 -4.845 1.00 0.00 H new ATOM 225 N LYS A 19 8.033 5.399 2.233 1.00 0.00 N ATOM 226 CA LYS A 19 7.373 5.063 3.489 1.00 0.00 C ATOM 227 C LYS A 19 6.564 3.778 3.352 1.00 0.00 C ATOM 228 O LYS A 19 5.519 3.620 3.984 1.00 0.00 O ATOM 229 CB LYS A 19 6.460 6.209 3.932 1.00 0.00 C ATOM 230 CG LYS A 19 7.092 7.582 3.787 1.00 0.00 C ATOM 231 CD LYS A 19 8.011 7.899 4.955 1.00 0.00 C ATOM 232 CE LYS A 19 9.459 7.565 4.633 1.00 0.00 C ATOM 233 NZ LYS A 19 10.359 7.824 5.791 1.00 0.00 N ATOM 0 H LYS A 19 7.498 6.024 1.630 1.00 0.00 H new ATOM 0 HA LYS A 19 8.143 4.907 4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.541 6.178 3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.179 6.056 4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.657 7.627 2.856 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.310 8.339 3.722 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.928 8.956 5.208 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.693 7.336 5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.534 6.517 4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.787 8.157 3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.337 7.584 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.307 8.829 6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.062 7.240 6.599 1.00 0.00 H new ATOM 247 N PHE A 20 7.053 2.861 2.523 1.00 0.00 N ATOM 248 CA PHE A 20 6.375 1.589 2.304 1.00 0.00 C ATOM 249 C PHE A 20 6.123 0.872 3.627 1.00 0.00 C ATOM 250 O PHE A 20 7.057 0.573 4.372 1.00 0.00 O ATOM 251 CB PHE A 20 7.205 0.698 1.378 1.00 0.00 C ATOM 252 CG PHE A 20 7.329 1.236 -0.019 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.207 1.658 -0.715 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.566 1.318 -0.637 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.317 2.154 -2.001 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.682 1.813 -1.923 1.00 0.00 C ATOM 257 CZ PHE A 20 7.556 2.230 -2.605 1.00 0.00 C ATOM 0 H PHE A 20 7.916 2.975 1.992 1.00 0.00 H new ATOM 0 HA PHE A 20 5.413 1.794 1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.202 0.576 1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.752 -0.293 1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.235 1.599 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.450 0.992 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.435 2.481 -2.532 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.652 1.873 -2.393 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.645 2.615 -3.610 1.00 0.00 H new ATOM 267 N LYS A 21 4.855 0.598 3.912 1.00 0.00 N ATOM 268 CA LYS A 21 4.477 -0.085 5.144 1.00 0.00 C ATOM 269 C LYS A 21 3.789 -1.412 4.842 1.00 0.00 C ATOM 270 O LYS A 21 2.778 -1.451 4.141 1.00 0.00 O ATOM 271 CB LYS A 21 3.552 0.803 5.980 1.00 0.00 C ATOM 272 CG LYS A 21 2.974 0.102 7.197 1.00 0.00 C ATOM 273 CD LYS A 21 3.985 0.022 8.328 1.00 0.00 C ATOM 274 CE LYS A 21 3.362 -0.546 9.594 1.00 0.00 C ATOM 275 NZ LYS A 21 4.393 -0.913 10.604 1.00 0.00 N ATOM 0 H LYS A 21 4.071 0.839 3.306 1.00 0.00 H new ATOM 0 HA LYS A 21 5.386 -0.288 5.711 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.105 1.684 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.734 1.155 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.087 0.636 7.538 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.655 -0.903 6.921 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.825 -0.602 8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.384 1.016 8.532 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.679 0.187 10.023 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.770 -1.426 9.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.928 -1.296 11.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.030 -1.631 10.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.942 -0.068 10.862 1.00 0.00 H new ATOM 289 N ILE A 22 4.343 -2.495 5.375 1.00 0.00 N ATOM 290 CA ILE A 22 3.780 -3.823 5.164 1.00 0.00 C ATOM 291 C ILE A 22 2.344 -3.899 5.672 1.00 0.00 C ATOM 292 O ILE A 22 2.098 -3.862 6.878 1.00 0.00 O ATOM 293 CB ILE A 22 4.619 -4.908 5.865 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.136 -6.301 5.455 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.546 -4.740 7.376 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.545 -6.693 4.053 1.00 0.00 C ATOM 0 H ILE A 22 5.181 -2.479 5.956 1.00 0.00 H new ATOM 0 HA ILE A 22 3.792 -4.004 4.089 1.00 0.00 H new ATOM 0 HB ILE A 22 5.659 -4.799 5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.530 -7.035 6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.049 -6.337 5.531 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.144 -5.514 7.857 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.932 -3.759 7.652 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.510 -4.827 7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.169 -7.691 3.830 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.129 -5.981 3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.632 -6.690 3.977 1.00 0.00 H new ATOM 308 N HIS A 23 1.399 -4.007 4.743 1.00 0.00 N ATOM 309 CA HIS A 23 -0.013 -4.091 5.097 1.00 0.00 C ATOM 310 C HIS A 23 -0.741 -5.084 4.195 1.00 0.00 C ATOM 311 O HIS A 23 -0.317 -5.342 3.068 1.00 0.00 O ATOM 312 CB HIS A 23 -0.669 -2.714 4.993 1.00 0.00 C ATOM 313 CG HIS A 23 -1.536 -2.373 6.166 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.345 -1.250 6.942 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.605 -3.015 6.692 1.00 0.00 C ATOM 316 CE1 HIS A 23 -2.258 -1.216 7.896 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.035 -2.276 7.767 1.00 0.00 N ATOM 0 H HIS A 23 1.586 -4.038 3.741 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.084 -4.442 6.126 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.109 -1.957 4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.270 -2.674 4.084 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.039 -3.937 6.333 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.353 -0.451 8.653 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.826 -2.508 8.368 1.00 0.00 H new ATOM 325 N THR A 24 -1.839 -5.639 4.699 1.00 0.00 N ATOM 326 CA THR A 24 -2.624 -6.604 3.940 1.00 0.00 C ATOM 327 C THR A 24 -3.579 -5.904 2.981 1.00 0.00 C ATOM 328 O THR A 24 -3.939 -4.744 3.184 1.00 0.00 O ATOM 329 CB THR A 24 -3.434 -7.525 4.872 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.305 -6.744 5.698 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.510 -8.359 5.747 1.00 0.00 C ATOM 0 H THR A 24 -2.204 -5.436 5.630 1.00 0.00 H new ATOM 0 HA THR A 24 -1.918 -7.207 3.369 1.00 0.00 H new ATOM 0 HB THR A 24 -4.028 -8.198 4.253 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.817 -7.337 6.286 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.105 -9.001 6.396 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.869 -8.975 5.116 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.893 -7.699 6.357 1.00 0.00 H new ATOM 339 N TYR A 25 -3.987 -6.615 1.936 1.00 0.00 N ATOM 340 CA TYR A 25 -4.900 -6.060 0.943 1.00 0.00 C ATOM 341 C TYR A 25 -6.160 -6.912 0.825 1.00 0.00 C ATOM 342 O TYR A 25 -6.136 -8.115 1.080 1.00 0.00 O ATOM 343 CB TYR A 25 -4.209 -5.961 -0.418 1.00 0.00 C ATOM 344 CG TYR A 25 -3.036 -5.007 -0.433 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.846 -5.328 0.208 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.118 -3.784 -1.088 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.772 -4.459 0.198 1.00 0.00 C ATOM 348 CE2 TYR A 25 -2.048 -2.910 -1.105 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.878 -3.252 -0.461 1.00 0.00 C ATOM 350 OH TYR A 25 0.190 -2.384 -0.474 1.00 0.00 O ATOM 0 H TYR A 25 -3.700 -7.577 1.754 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.188 -5.061 1.270 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.865 -6.952 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.937 -5.640 -1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.759 -6.273 0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.034 -3.512 -1.592 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.145 -4.723 0.703 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.128 -1.964 -1.620 1.00 0.00 H new ATOM 0 HH TYR A 25 0.173 -1.857 -1.300 1.00 0.00 H new ATOM 360 N GLY A 26 -7.262 -6.277 0.437 1.00 0.00 N ATOM 361 CA GLY A 26 -8.517 -6.990 0.291 1.00 0.00 C ATOM 362 C GLY A 26 -8.820 -7.342 -1.152 1.00 0.00 C ATOM 363 O GLY A 26 -9.773 -8.069 -1.435 1.00 0.00 O ATOM 0 H GLY A 26 -7.308 -5.281 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.484 -7.903 0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.327 -6.379 0.690 1.00 0.00 H new ATOM 367 N SER A 27 -8.009 -6.824 -2.069 1.00 0.00 N ATOM 368 CA SER A 27 -8.198 -7.082 -3.491 1.00 0.00 C ATOM 369 C SER A 27 -6.872 -7.430 -4.161 1.00 0.00 C ATOM 370 O SER A 27 -5.795 -7.064 -3.691 1.00 0.00 O ATOM 371 CB SER A 27 -8.823 -5.864 -4.174 1.00 0.00 C ATOM 372 OG SER A 27 -10.093 -5.565 -3.619 1.00 0.00 O ATOM 0 H SER A 27 -7.214 -6.223 -1.852 1.00 0.00 H new ATOM 0 HA SER A 27 -8.872 -7.933 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.163 -5.003 -4.065 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.925 -6.054 -5.242 1.00 0.00 H new ATOM 0 HG SER A 27 -10.471 -4.782 -4.071 1.00 0.00 H new ATOM 378 N PRO A 28 -6.952 -8.154 -5.288 1.00 0.00 N ATOM 379 CA PRO A 28 -5.768 -8.568 -6.048 1.00 0.00 C ATOM 380 C PRO A 28 -5.081 -7.393 -6.735 1.00 0.00 C ATOM 381 O PRO A 28 -5.438 -7.019 -7.853 1.00 0.00 O ATOM 382 CB PRO A 28 -6.335 -9.538 -7.087 1.00 0.00 C ATOM 383 CG PRO A 28 -7.758 -9.128 -7.251 1.00 0.00 C ATOM 384 CD PRO A 28 -8.202 -8.625 -5.906 1.00 0.00 C ATOM 0 HA PRO A 28 -5.005 -9.008 -5.406 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.792 -9.470 -8.030 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.257 -10.571 -6.748 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.855 -8.351 -8.010 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.371 -9.969 -7.575 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.932 -7.821 -5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.669 -9.414 -5.316 1.00 0.00 H new ATOM 392 N THR A 29 -4.093 -6.813 -6.060 1.00 0.00 N ATOM 393 CA THR A 29 -3.357 -5.680 -6.606 1.00 0.00 C ATOM 394 C THR A 29 -2.157 -6.146 -7.422 1.00 0.00 C ATOM 395 O THR A 29 -1.576 -7.196 -7.147 1.00 0.00 O ATOM 396 CB THR A 29 -2.869 -4.737 -5.490 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.646 -4.939 -4.304 1.00 0.00 O ATOM 398 CG2 THR A 29 -2.971 -3.283 -5.927 1.00 0.00 C ATOM 0 H THR A 29 -3.784 -7.110 -5.134 1.00 0.00 H new ATOM 0 HA THR A 29 -4.046 -5.138 -7.254 1.00 0.00 H new ATOM 0 HB THR A 29 -1.824 -4.965 -5.283 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.221 -4.476 -3.552 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.621 -2.636 -5.123 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.356 -3.125 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.009 -3.045 -6.159 1.00 0.00 H new ATOM 406 N PHE A 30 -1.789 -5.358 -8.427 1.00 0.00 N ATOM 407 CA PHE A 30 -0.657 -5.691 -9.284 1.00 0.00 C ATOM 408 C PHE A 30 0.530 -4.775 -8.997 1.00 0.00 C ATOM 409 O PHE A 30 0.398 -3.551 -8.997 1.00 0.00 O ATOM 410 CB PHE A 30 -1.055 -5.581 -10.757 1.00 0.00 C ATOM 411 CG PHE A 30 -1.828 -6.768 -11.259 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.207 -6.818 -11.130 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.176 -7.832 -11.860 1.00 0.00 C ATOM 414 CE1 PHE A 30 -3.920 -7.909 -11.590 1.00 0.00 C ATOM 415 CE2 PHE A 30 -1.884 -8.925 -12.323 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.258 -8.964 -12.188 1.00 0.00 C ATOM 0 H PHE A 30 -2.258 -4.485 -8.668 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.362 -6.718 -9.070 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.654 -4.681 -10.897 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.155 -5.462 -11.360 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.730 -5.996 -10.665 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.102 -7.807 -11.968 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.994 -7.937 -11.482 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.363 -9.748 -12.790 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.813 -9.817 -12.549 1.00 0.00 H new ATOM 426 N CYS A 31 1.689 -5.378 -8.754 1.00 0.00 N ATOM 427 CA CYS A 31 2.900 -4.619 -8.464 1.00 0.00 C ATOM 428 C CYS A 31 3.089 -3.491 -9.474 1.00 0.00 C ATOM 429 O CYS A 31 2.520 -3.519 -10.566 1.00 0.00 O ATOM 430 CB CYS A 31 4.120 -5.542 -8.479 1.00 0.00 C ATOM 431 SG CYS A 31 5.609 -4.817 -7.719 1.00 0.00 S ATOM 0 H CYS A 31 1.815 -6.390 -8.752 1.00 0.00 H new ATOM 0 HA CYS A 31 2.796 -4.181 -7.471 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.871 -6.465 -7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.346 -5.811 -9.511 1.00 0.00 H new ATOM 0 HG CYS A 31 6.244 -5.732 -7.049 1.00 0.00 H new ATOM 436 N ASP A 32 3.892 -2.500 -9.102 1.00 0.00 N ATOM 437 CA ASP A 32 4.158 -1.363 -9.975 1.00 0.00 C ATOM 438 C ASP A 32 5.539 -1.480 -10.614 1.00 0.00 C ATOM 439 O ASP A 32 5.724 -1.141 -11.784 1.00 0.00 O ATOM 440 CB ASP A 32 4.055 -0.055 -9.190 1.00 0.00 C ATOM 441 CG ASP A 32 3.963 1.158 -10.095 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.571 0.993 -11.269 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.283 2.272 -9.629 1.00 0.00 O ATOM 0 H ASP A 32 4.370 -2.461 -8.202 1.00 0.00 H new ATOM 0 HA ASP A 32 3.410 -1.362 -10.767 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.177 -0.090 -8.544 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.925 0.045 -8.541 1.00 0.00 H new ATOM 448 N HIS A 33 6.506 -1.960 -9.838 1.00 0.00 N ATOM 449 CA HIS A 33 7.870 -2.121 -10.329 1.00 0.00 C ATOM 450 C HIS A 33 7.943 -3.223 -11.382 1.00 0.00 C ATOM 451 O HIS A 33 8.216 -2.959 -12.553 1.00 0.00 O ATOM 452 CB HIS A 33 8.816 -2.443 -9.171 1.00 0.00 C ATOM 453 CG HIS A 33 10.250 -2.564 -9.585 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.214 -1.641 -9.238 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.882 -3.508 -10.320 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.377 -2.012 -9.743 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.203 -3.142 -10.404 1.00 0.00 N ATOM 0 H HIS A 33 6.370 -2.244 -8.868 1.00 0.00 H new ATOM 0 HA HIS A 33 8.177 -1.182 -10.790 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.729 -1.663 -8.414 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.501 -3.376 -8.704 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.431 -4.386 -10.759 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.311 -1.481 -9.634 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.931 -3.659 -10.897 1.00 0.00 H new ATOM 465 N CYS A 34 7.697 -4.458 -10.957 1.00 0.00 N ATOM 466 CA CYS A 34 7.736 -5.600 -11.862 1.00 0.00 C ATOM 467 C CYS A 34 6.398 -5.774 -12.575 1.00 0.00 C ATOM 468 O CYS A 34 6.351 -6.154 -13.744 1.00 0.00 O ATOM 469 CB CYS A 34 8.085 -6.875 -11.092 1.00 0.00 C ATOM 470 SG CYS A 34 6.809 -7.399 -9.903 1.00 0.00 S ATOM 0 H CYS A 34 7.468 -4.693 -9.991 1.00 0.00 H new ATOM 0 HA CYS A 34 8.506 -5.413 -12.611 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.255 -7.682 -11.805 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.022 -6.719 -10.558 1.00 0.00 H new ATOM 0 HG CYS A 34 6.486 -6.395 -9.142 1.00 0.00 H new ATOM 475 N GLY A 35 5.312 -5.492 -11.862 1.00 0.00 N ATOM 476 CA GLY A 35 3.989 -5.623 -12.443 1.00 0.00 C ATOM 477 C GLY A 35 3.296 -6.905 -12.026 1.00 0.00 C ATOM 478 O GLY A 35 2.070 -6.998 -12.068 1.00 0.00 O ATOM 0 H GLY A 35 5.325 -5.175 -10.893 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.379 -4.770 -12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.068 -5.594 -13.530 1.00 0.00 H new ATOM 482 N SER A 36 4.084 -7.897 -11.624 1.00 0.00 N ATOM 483 CA SER A 36 3.540 -9.183 -11.202 1.00 0.00 C ATOM 484 C SER A 36 2.377 -8.989 -10.233 1.00 0.00 C ATOM 485 O SER A 36 2.333 -8.011 -9.486 1.00 0.00 O ATOM 486 CB SER A 36 4.631 -10.031 -10.545 1.00 0.00 C ATOM 487 OG SER A 36 5.531 -10.542 -11.512 1.00 0.00 O ATOM 0 H SER A 36 5.101 -7.835 -11.582 1.00 0.00 H new ATOM 0 HA SER A 36 3.170 -9.702 -12.087 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.176 -9.428 -9.819 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.175 -10.855 -9.997 1.00 0.00 H new ATOM 0 HG SER A 36 6.219 -11.079 -11.067 1.00 0.00 H new ATOM 493 N LEU A 37 1.437 -9.928 -10.253 1.00 0.00 N ATOM 494 CA LEU A 37 0.273 -9.862 -9.377 1.00 0.00 C ATOM 495 C LEU A 37 0.646 -10.237 -7.946 1.00 0.00 C ATOM 496 O LEU A 37 1.361 -11.213 -7.715 1.00 0.00 O ATOM 497 CB LEU A 37 -0.828 -10.792 -9.889 1.00 0.00 C ATOM 498 CG LEU A 37 -2.178 -10.690 -9.177 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.064 -11.184 -7.743 1.00 0.00 C ATOM 500 CD2 LEU A 37 -2.692 -9.258 -9.210 1.00 0.00 C ATOM 0 H LEU A 37 1.458 -10.743 -10.866 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.095 -8.836 -9.380 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.983 -10.590 -10.949 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.474 -11.820 -9.809 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.893 -11.324 -9.702 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.034 -11.104 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.741 -12.225 -7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.335 -10.577 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.653 -9.205 -8.699 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.978 -8.604 -8.710 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.813 -8.939 -10.245 1.00 0.00 H new ATOM 512 N LEU A 38 0.156 -9.457 -6.989 1.00 0.00 N ATOM 513 CA LEU A 38 0.436 -9.708 -5.579 1.00 0.00 C ATOM 514 C LEU A 38 -0.516 -10.756 -5.013 1.00 0.00 C ATOM 515 O LEU A 38 -1.715 -10.510 -4.873 1.00 0.00 O ATOM 516 CB LEU A 38 0.320 -8.411 -4.777 1.00 0.00 C ATOM 517 CG LEU A 38 1.235 -7.266 -5.215 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.704 -5.935 -4.708 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.655 -7.500 -4.720 1.00 0.00 C ATOM 0 H LEU A 38 -0.437 -8.646 -7.163 1.00 0.00 H new ATOM 0 HA LEU A 38 1.454 -10.088 -5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.712 -8.065 -4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.527 -8.635 -3.731 1.00 0.00 H new ATOM 0 HG LEU A 38 1.252 -7.235 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.368 -5.132 -5.029 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.294 -5.764 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.657 -5.953 -3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.292 -6.676 -5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.656 -7.557 -3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.035 -8.434 -5.133 1.00 0.00 H new ATOM 531 N TYR A 39 0.025 -11.925 -4.687 1.00 0.00 N ATOM 532 CA TYR A 39 -0.777 -13.011 -4.136 1.00 0.00 C ATOM 533 C TYR A 39 -0.284 -13.401 -2.746 1.00 0.00 C ATOM 534 O TYR A 39 0.917 -13.405 -2.479 1.00 0.00 O ATOM 535 CB TYR A 39 -0.734 -14.226 -5.065 1.00 0.00 C ATOM 536 CG TYR A 39 0.553 -14.344 -5.849 1.00 0.00 C ATOM 537 CD1 TYR A 39 1.714 -14.818 -5.251 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.608 -13.981 -7.189 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.892 -14.926 -5.964 1.00 0.00 C ATOM 540 CE2 TYR A 39 1.782 -14.087 -7.910 1.00 0.00 C ATOM 541 CZ TYR A 39 2.921 -14.560 -7.293 1.00 0.00 C ATOM 542 OH TYR A 39 4.092 -14.668 -8.007 1.00 0.00 O ATOM 0 H TYR A 39 1.015 -12.145 -4.795 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.806 -12.663 -4.052 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.873 -15.131 -4.473 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.570 -14.170 -5.762 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.695 -15.107 -4.211 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.282 -13.610 -7.675 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.786 -15.295 -5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.807 -13.801 -8.951 1.00 0.00 H new ATOM 0 HH TYR A 39 3.942 -14.371 -8.929 1.00 0.00 H new ATOM 552 N GLY A 40 -1.222 -13.731 -1.863 1.00 0.00 N ATOM 553 CA GLY A 40 -0.865 -14.119 -0.512 1.00 0.00 C ATOM 554 C GLY A 40 -1.992 -13.887 0.475 1.00 0.00 C ATOM 555 O GLY A 40 -2.957 -13.184 0.173 1.00 0.00 O ATOM 0 H GLY A 40 -2.223 -13.736 -2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.588 -15.173 -0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.013 -13.556 -0.195 1.00 0.00 H new ATOM 559 N LEU A 41 -1.873 -14.482 1.657 1.00 0.00 N ATOM 560 CA LEU A 41 -2.891 -14.339 2.692 1.00 0.00 C ATOM 561 C LEU A 41 -2.609 -13.123 3.569 1.00 0.00 C ATOM 562 O LEU A 41 -3.521 -12.374 3.920 1.00 0.00 O ATOM 563 CB LEU A 41 -2.952 -15.601 3.553 1.00 0.00 C ATOM 564 CG LEU A 41 -3.591 -16.828 2.902 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.082 -16.608 2.698 1.00 0.00 C ATOM 566 CD2 LEU A 41 -2.911 -17.145 1.579 1.00 0.00 C ATOM 0 H LEU A 41 -1.082 -15.068 1.922 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.854 -14.195 2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.937 -15.861 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.504 -15.369 4.464 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.458 -17.680 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.520 -17.492 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.559 -16.431 3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.237 -15.744 2.052 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.379 -18.021 1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.012 -16.294 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.854 -17.347 1.752 1.00 0.00 H new ATOM 578 N ILE A 42 -1.341 -12.933 3.918 1.00 0.00 N ATOM 579 CA ILE A 42 -0.939 -11.807 4.751 1.00 0.00 C ATOM 580 C ILE A 42 0.356 -11.182 4.243 1.00 0.00 C ATOM 581 O ILE A 42 1.193 -11.860 3.647 1.00 0.00 O ATOM 582 CB ILE A 42 -0.749 -12.233 6.219 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.434 -11.014 7.089 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.358 -13.271 6.331 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.503 -11.297 8.573 1.00 0.00 C ATOM 0 H ILE A 42 -0.575 -13.544 3.637 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.741 -11.071 4.695 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.677 -12.681 6.575 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.563 -10.650 6.843 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.134 -10.214 6.847 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.480 -13.562 7.374 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.096 -14.148 5.738 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.292 -12.848 5.961 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.268 -10.389 9.128 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.507 -11.632 8.833 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.217 -12.075 8.829 1.00 0.00 H new ATOM 597 N HIS A 43 0.515 -9.885 4.484 1.00 0.00 N ATOM 598 CA HIS A 43 1.710 -9.168 4.053 1.00 0.00 C ATOM 599 C HIS A 43 1.978 -9.402 2.570 1.00 0.00 C ATOM 600 O HIS A 43 3.116 -9.641 2.166 1.00 0.00 O ATOM 601 CB HIS A 43 2.919 -9.607 4.878 1.00 0.00 C ATOM 602 CG HIS A 43 2.747 -9.400 6.352 1.00 0.00 C ATOM 603 ND1 HIS A 43 3.245 -10.270 7.298 1.00 0.00 N ATOM 604 CD2 HIS A 43 2.128 -8.412 7.040 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.939 -9.828 8.504 1.00 0.00 C ATOM 606 NE2 HIS A 43 2.261 -8.701 8.376 1.00 0.00 N ATOM 0 H HIS A 43 -0.168 -9.309 4.975 1.00 0.00 H new ATOM 0 HA HIS A 43 1.541 -8.103 4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.114 -10.663 4.688 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.797 -9.055 4.542 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.623 -7.556 6.617 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.199 -10.306 9.437 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.896 -8.138 9.144 1.00 0.00 H new ATOM 614 N GLN A 44 0.924 -9.333 1.764 1.00 0.00 N ATOM 615 CA GLN A 44 1.047 -9.539 0.326 1.00 0.00 C ATOM 616 C GLN A 44 2.005 -8.525 -0.290 1.00 0.00 C ATOM 617 O GLN A 44 2.938 -8.891 -1.004 1.00 0.00 O ATOM 618 CB GLN A 44 -0.324 -9.436 -0.345 1.00 0.00 C ATOM 619 CG GLN A 44 -1.215 -10.643 -0.099 1.00 0.00 C ATOM 620 CD GLN A 44 -2.063 -10.497 1.150 1.00 0.00 C ATOM 621 OE1 GLN A 44 -1.589 -10.716 2.265 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.325 -10.127 0.968 1.00 0.00 N ATOM 0 H GLN A 44 -0.025 -9.136 2.082 1.00 0.00 H new ATOM 0 HA GLN A 44 1.450 -10.538 0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.830 -8.541 0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.185 -9.310 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.866 -10.791 -0.961 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.595 -11.535 -0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.675 -9.956 0.025 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.944 -10.014 1.771 1.00 0.00 H new ATOM 631 N GLY A 45 1.768 -7.248 -0.008 1.00 0.00 N ATOM 632 CA GLY A 45 2.619 -6.200 -0.542 1.00 0.00 C ATOM 633 C GLY A 45 2.755 -5.024 0.405 1.00 0.00 C ATOM 634 O GLY A 45 2.295 -5.081 1.545 1.00 0.00 O ATOM 0 H GLY A 45 1.002 -6.920 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.607 -6.610 -0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.210 -5.853 -1.491 1.00 0.00 H new ATOM 638 N MET A 46 3.391 -3.957 -0.067 1.00 0.00 N ATOM 639 CA MET A 46 3.587 -2.763 0.746 1.00 0.00 C ATOM 640 C MET A 46 2.934 -1.548 0.095 1.00 0.00 C ATOM 641 O MET A 46 2.760 -1.502 -1.123 1.00 0.00 O ATOM 642 CB MET A 46 5.080 -2.503 0.957 1.00 0.00 C ATOM 643 CG MET A 46 5.849 -3.725 1.431 1.00 0.00 C ATOM 644 SD MET A 46 7.452 -3.305 2.142 1.00 0.00 S ATOM 645 CE MET A 46 6.953 -2.615 3.718 1.00 0.00 C ATOM 0 H MET A 46 3.779 -3.895 -1.008 1.00 0.00 H new ATOM 0 HA MET A 46 3.115 -2.932 1.714 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.515 -2.151 0.022 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.201 -1.702 1.686 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.255 -4.258 2.174 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.995 -4.405 0.592 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.794 -2.086 4.166 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.127 -1.920 3.566 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.634 -3.418 4.382 1.00 0.00 H new ATOM 655 N LYS A 47 2.574 -0.565 0.914 1.00 0.00 N ATOM 656 CA LYS A 47 1.941 0.651 0.418 1.00 0.00 C ATOM 657 C LYS A 47 2.578 1.889 1.042 1.00 0.00 C ATOM 658 O LYS A 47 2.587 2.047 2.263 1.00 0.00 O ATOM 659 CB LYS A 47 0.441 0.630 0.720 1.00 0.00 C ATOM 660 CG LYS A 47 -0.315 1.809 0.132 1.00 0.00 C ATOM 661 CD LYS A 47 -0.833 1.499 -1.262 1.00 0.00 C ATOM 662 CE LYS A 47 -2.094 0.651 -1.213 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.310 1.477 -0.973 1.00 0.00 N ATOM 0 H LYS A 47 2.710 -0.587 1.925 1.00 0.00 H new ATOM 0 HA LYS A 47 2.088 0.692 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.014 -0.295 0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.297 0.619 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.150 2.068 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.340 2.679 0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.040 2.430 -1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.063 0.976 -1.829 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.203 0.108 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.000 -0.094 -0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.148 0.862 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.218 1.975 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.415 2.172 -1.740 1.00 0.00 H new ATOM 677 N CYS A 48 3.109 2.766 0.196 1.00 0.00 N ATOM 678 CA CYS A 48 3.748 3.990 0.663 1.00 0.00 C ATOM 679 C CYS A 48 2.740 4.894 1.368 1.00 0.00 C ATOM 680 O CYS A 48 1.533 4.662 1.306 1.00 0.00 O ATOM 681 CB CYS A 48 4.386 4.737 -0.510 1.00 0.00 C ATOM 682 SG CYS A 48 5.745 5.852 -0.030 1.00 0.00 S ATOM 0 H CYS A 48 3.109 2.651 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 48 4.525 3.716 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.764 4.009 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.617 5.317 -1.019 1.00 0.00 H new ATOM 0 HG CYS A 48 6.765 5.655 -0.812 1.00 0.00 H new ATOM 687 N ASP A 49 3.245 5.924 2.037 1.00 0.00 N ATOM 688 CA ASP A 49 2.390 6.864 2.753 1.00 0.00 C ATOM 689 C ASP A 49 2.260 8.175 1.983 1.00 0.00 C ATOM 690 O ASP A 49 1.302 8.926 2.171 1.00 0.00 O ATOM 691 CB ASP A 49 2.950 7.133 4.151 1.00 0.00 C ATOM 692 CG ASP A 49 2.635 6.015 5.125 1.00 0.00 C ATOM 693 OD1 ASP A 49 2.344 4.891 4.664 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.680 6.263 6.348 1.00 0.00 O ATOM 0 H ASP A 49 4.242 6.130 2.099 1.00 0.00 H new ATOM 0 HA ASP A 49 1.400 6.418 2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.030 7.262 4.088 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.539 8.068 4.530 1.00 0.00 H new ATOM 699 N THR A 50 3.231 8.445 1.116 1.00 0.00 N ATOM 700 CA THR A 50 3.226 9.666 0.319 1.00 0.00 C ATOM 701 C THR A 50 2.780 9.387 -1.111 1.00 0.00 C ATOM 702 O THR A 50 2.075 10.192 -1.721 1.00 0.00 O ATOM 703 CB THR A 50 4.618 10.324 0.292 1.00 0.00 C ATOM 704 OG1 THR A 50 4.675 11.307 -0.748 1.00 0.00 O ATOM 705 CG2 THR A 50 5.705 9.282 0.071 1.00 0.00 C ATOM 0 H THR A 50 4.031 7.835 0.948 1.00 0.00 H new ATOM 0 HA THR A 50 2.519 10.349 0.790 1.00 0.00 H new ATOM 0 HB THR A 50 4.787 10.804 1.256 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.563 11.722 -0.758 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.679 9.770 0.056 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.678 8.551 0.879 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.537 8.777 -0.880 1.00 0.00 H new ATOM 713 N CYS A 51 3.194 8.241 -1.642 1.00 0.00 N ATOM 714 CA CYS A 51 2.836 7.855 -3.002 1.00 0.00 C ATOM 715 C CYS A 51 1.945 6.617 -3.000 1.00 0.00 C ATOM 716 O CYS A 51 1.491 6.164 -4.050 1.00 0.00 O ATOM 717 CB CYS A 51 4.097 7.588 -3.827 1.00 0.00 C ATOM 718 SG CYS A 51 4.906 5.999 -3.454 1.00 0.00 S ATOM 0 H CYS A 51 3.778 7.564 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 51 2.282 8.678 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.838 7.612 -4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.809 8.395 -3.655 1.00 0.00 H new ATOM 0 HG CYS A 51 5.382 6.028 -2.245 1.00 0.00 H new ATOM 723 N ASP A 52 1.699 6.074 -1.812 1.00 0.00 N ATOM 724 CA ASP A 52 0.862 4.889 -1.672 1.00 0.00 C ATOM 725 C ASP A 52 0.974 3.995 -2.903 1.00 0.00 C ATOM 726 O ASP A 52 -0.030 3.657 -3.530 1.00 0.00 O ATOM 727 CB ASP A 52 -0.597 5.292 -1.450 1.00 0.00 C ATOM 728 CG ASP A 52 -1.143 6.138 -2.584 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.930 7.368 -2.562 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.783 5.569 -3.493 1.00 0.00 O ATOM 0 H ASP A 52 2.068 6.436 -0.933 1.00 0.00 H new ATOM 0 HA ASP A 52 1.212 4.328 -0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.207 4.395 -1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.680 5.846 -0.515 1.00 0.00 H new ATOM 735 N MET A 53 2.201 3.617 -3.244 1.00 0.00 N ATOM 736 CA MET A 53 2.444 2.763 -4.401 1.00 0.00 C ATOM 737 C MET A 53 2.402 1.290 -4.007 1.00 0.00 C ATOM 738 O MET A 53 2.958 0.896 -2.982 1.00 0.00 O ATOM 739 CB MET A 53 3.797 3.096 -5.033 1.00 0.00 C ATOM 740 CG MET A 53 3.886 2.730 -6.505 1.00 0.00 C ATOM 741 SD MET A 53 5.364 3.394 -7.297 1.00 0.00 S ATOM 742 CE MET A 53 6.556 2.112 -6.919 1.00 0.00 C ATOM 0 H MET A 53 3.043 3.888 -2.736 1.00 0.00 H new ATOM 0 HA MET A 53 1.656 2.949 -5.130 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.989 4.163 -4.920 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.582 2.572 -4.488 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.880 1.645 -6.607 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.002 3.103 -7.022 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.550 2.551 -6.841 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.293 1.638 -5.973 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.551 1.365 -7.713 1.00 0.00 H new ATOM 752 N ASN A 54 1.739 0.481 -4.827 1.00 0.00 N ATOM 753 CA ASN A 54 1.625 -0.949 -4.562 1.00 0.00 C ATOM 754 C ASN A 54 2.810 -1.707 -5.152 1.00 0.00 C ATOM 755 O ASN A 54 3.049 -1.665 -6.359 1.00 0.00 O ATOM 756 CB ASN A 54 0.317 -1.492 -5.142 1.00 0.00 C ATOM 757 CG ASN A 54 -0.832 -0.515 -4.991 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.927 0.201 -3.994 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.713 -0.480 -5.985 1.00 0.00 N ATOM 0 H ASN A 54 1.273 0.791 -5.680 1.00 0.00 H new ATOM 0 HA ASN A 54 1.625 -1.096 -3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.459 -1.721 -6.198 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.063 -2.428 -4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.507 0.158 -5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.595 -1.092 -6.793 1.00 0.00 H new ATOM 766 N VAL A 55 3.548 -2.402 -4.293 1.00 0.00 N ATOM 767 CA VAL A 55 4.707 -3.172 -4.728 1.00 0.00 C ATOM 768 C VAL A 55 4.962 -4.354 -3.799 1.00 0.00 C ATOM 769 O VAL A 55 4.400 -4.431 -2.706 1.00 0.00 O ATOM 770 CB VAL A 55 5.973 -2.297 -4.786 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.793 -1.165 -5.786 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.307 -1.752 -3.406 1.00 0.00 C ATOM 0 H VAL A 55 3.364 -2.448 -3.291 1.00 0.00 H new ATOM 0 HA VAL A 55 4.483 -3.541 -5.729 1.00 0.00 H new ATOM 0 HB VAL A 55 6.807 -2.915 -5.119 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.697 -0.557 -5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.604 -1.581 -6.776 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.948 -0.545 -5.486 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.204 -1.136 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.476 -1.148 -3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.481 -2.581 -2.720 1.00 0.00 H new ATOM 782 N HIS A 56 5.813 -5.274 -4.241 1.00 0.00 N ATOM 783 CA HIS A 56 6.144 -6.453 -3.449 1.00 0.00 C ATOM 784 C HIS A 56 7.080 -6.090 -2.300 1.00 0.00 C ATOM 785 O HIS A 56 7.870 -5.151 -2.401 1.00 0.00 O ATOM 786 CB HIS A 56 6.791 -7.521 -4.331 1.00 0.00 C ATOM 787 CG HIS A 56 5.822 -8.218 -5.236 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.703 -7.926 -6.579 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.925 -9.200 -4.985 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.773 -8.696 -7.114 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.286 -9.479 -6.168 1.00 0.00 N ATOM 0 H HIS A 56 6.286 -5.226 -5.143 1.00 0.00 H new ATOM 0 HA HIS A 56 5.219 -6.850 -3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.571 -7.058 -4.935 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.277 -8.260 -3.695 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.745 -9.675 -4.032 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.463 -8.687 -8.149 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.554 -10.178 -6.296 1.00 0.00 H new ATOM 799 N LYS A 57 6.986 -6.840 -1.207 1.00 0.00 N ATOM 800 CA LYS A 57 7.824 -6.598 -0.038 1.00 0.00 C ATOM 801 C LYS A 57 9.302 -6.691 -0.400 1.00 0.00 C ATOM 802 O LYS A 57 10.147 -6.067 0.242 1.00 0.00 O ATOM 803 CB LYS A 57 7.495 -7.604 1.067 1.00 0.00 C ATOM 804 CG LYS A 57 7.612 -7.028 2.468 1.00 0.00 C ATOM 805 CD LYS A 57 9.062 -6.775 2.847 1.00 0.00 C ATOM 806 CE LYS A 57 9.231 -6.655 4.354 1.00 0.00 C ATOM 807 NZ LYS A 57 10.492 -5.950 4.716 1.00 0.00 N ATOM 0 H LYS A 57 6.338 -7.621 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 57 7.619 -5.590 0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.481 -7.975 0.919 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.164 -8.460 0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.051 -6.095 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.162 -7.716 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.684 -7.588 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.411 -5.861 2.367 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.381 -6.117 4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.230 -7.650 4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.570 -5.888 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.305 -6.477 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.482 -4.992 4.312 1.00 0.00 H new ATOM 821 N GLN A 58 9.607 -7.470 -1.433 1.00 0.00 N ATOM 822 CA GLN A 58 10.984 -7.642 -1.880 1.00 0.00 C ATOM 823 C GLN A 58 11.325 -6.651 -2.987 1.00 0.00 C ATOM 824 O GLN A 58 12.487 -6.293 -3.179 1.00 0.00 O ATOM 825 CB GLN A 58 11.207 -9.073 -2.374 1.00 0.00 C ATOM 826 CG GLN A 58 10.592 -9.349 -3.736 1.00 0.00 C ATOM 827 CD GLN A 58 10.958 -10.718 -4.275 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.966 -11.304 -3.880 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.138 -11.236 -5.182 1.00 0.00 N ATOM 0 H GLN A 58 8.919 -7.992 -1.976 1.00 0.00 H new ATOM 0 HA GLN A 58 11.641 -7.451 -1.032 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.278 -9.269 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.788 -9.769 -1.647 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.507 -9.269 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.921 -8.585 -4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.313 -10.715 -5.481 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.333 -12.155 -5.580 1.00 0.00 H new ATOM 838 N CYS A 59 10.304 -6.210 -3.715 1.00 0.00 N ATOM 839 CA CYS A 59 10.494 -5.260 -4.804 1.00 0.00 C ATOM 840 C CYS A 59 10.871 -3.883 -4.266 1.00 0.00 C ATOM 841 O CYS A 59 11.583 -3.122 -4.921 1.00 0.00 O ATOM 842 CB CYS A 59 9.222 -5.159 -5.649 1.00 0.00 C ATOM 843 SG CYS A 59 9.078 -6.443 -6.933 1.00 0.00 S ATOM 0 H CYS A 59 9.336 -6.496 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 59 11.310 -5.622 -5.430 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.356 -5.220 -4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.192 -4.179 -6.125 1.00 0.00 H new ATOM 0 HG CYS A 59 7.867 -6.916 -6.940 1.00 0.00 H new ATOM 848 N VAL A 60 10.389 -3.571 -3.067 1.00 0.00 N ATOM 849 CA VAL A 60 10.676 -2.286 -2.439 1.00 0.00 C ATOM 850 C VAL A 60 12.161 -1.950 -2.529 1.00 0.00 C ATOM 851 O VAL A 60 12.534 -0.795 -2.734 1.00 0.00 O ATOM 852 CB VAL A 60 10.248 -2.277 -0.959 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.735 -2.379 -0.840 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.928 -3.407 -0.201 1.00 0.00 C ATOM 0 H VAL A 60 9.798 -4.190 -2.511 1.00 0.00 H new ATOM 0 HA VAL A 60 10.102 -1.534 -2.980 1.00 0.00 H new ATOM 0 HB VAL A 60 10.561 -1.332 -0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.451 -2.371 0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.272 -1.532 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.396 -3.307 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.614 -3.386 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.648 -4.363 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.010 -3.284 -0.257 1.00 0.00 H new ATOM 864 N ILE A 61 13.002 -2.967 -2.376 1.00 0.00 N ATOM 865 CA ILE A 61 14.446 -2.779 -2.442 1.00 0.00 C ATOM 866 C ILE A 61 14.879 -2.328 -3.833 1.00 0.00 C ATOM 867 O ILE A 61 15.865 -1.608 -3.984 1.00 0.00 O ATOM 868 CB ILE A 61 15.199 -4.072 -2.076 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.664 -3.762 -1.758 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.100 -5.081 -3.210 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.367 -4.872 -1.008 1.00 0.00 C ATOM 0 H ILE A 61 12.709 -3.929 -2.206 1.00 0.00 H new ATOM 0 HA ILE A 61 14.697 -2.004 -1.717 1.00 0.00 H new ATOM 0 HB ILE A 61 14.738 -4.505 -1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.197 -3.569 -2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.714 -2.847 -1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.637 -5.989 -2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.053 -5.320 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.540 -4.658 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.401 -4.584 -0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.858 -5.050 -0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.349 -5.783 -1.606 1.00 0.00 H new ATOM 883 N ASN A 62 14.133 -2.755 -4.846 1.00 0.00 N ATOM 884 CA ASN A 62 14.439 -2.394 -6.226 1.00 0.00 C ATOM 885 C ASN A 62 14.012 -0.959 -6.520 1.00 0.00 C ATOM 886 O ASN A 62 14.744 -0.200 -7.154 1.00 0.00 O ATOM 887 CB ASN A 62 13.742 -3.354 -7.192 1.00 0.00 C ATOM 888 CG ASN A 62 13.718 -4.779 -6.675 1.00 0.00 C ATOM 889 OD1 ASN A 62 12.810 -5.550 -6.987 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.720 -5.137 -5.880 1.00 0.00 N ATOM 0 H ASN A 62 13.312 -3.351 -4.738 1.00 0.00 H new ATOM 0 HA ASN A 62 15.518 -2.469 -6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.720 -3.015 -7.362 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.251 -3.329 -8.155 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.758 -6.084 -5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 62 15.452 -4.465 -5.647 1.00 0.00 H new ATOM 897 N VAL A 63 12.821 -0.595 -6.054 1.00 0.00 N ATOM 898 CA VAL A 63 12.296 0.749 -6.265 1.00 0.00 C ATOM 899 C VAL A 63 13.253 1.804 -5.722 1.00 0.00 C ATOM 900 O VAL A 63 13.707 1.737 -4.579 1.00 0.00 O ATOM 901 CB VAL A 63 10.921 0.926 -5.596 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.498 2.387 -5.621 1.00 0.00 C ATOM 903 CG2 VAL A 63 9.880 0.050 -6.278 1.00 0.00 C ATOM 0 H VAL A 63 12.202 -1.212 -5.528 1.00 0.00 H new ATOM 0 HA VAL A 63 12.187 0.881 -7.342 1.00 0.00 H new ATOM 0 HB VAL A 63 11.001 0.614 -4.555 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.524 2.492 -5.144 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.232 2.988 -5.084 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.435 2.730 -6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 63 8.914 0.188 -5.792 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.801 0.330 -7.329 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.178 -0.996 -6.202 1.00 0.00 H new ATOM 913 N PRO A 64 13.569 2.804 -6.558 1.00 0.00 N ATOM 914 CA PRO A 64 14.474 3.894 -6.183 1.00 0.00 C ATOM 915 C PRO A 64 13.860 4.826 -5.145 1.00 0.00 C ATOM 916 O PRO A 64 12.743 5.314 -5.317 1.00 0.00 O ATOM 917 CB PRO A 64 14.700 4.638 -7.502 1.00 0.00 C ATOM 918 CG PRO A 64 13.489 4.339 -8.317 1.00 0.00 C ATOM 919 CD PRO A 64 13.065 2.947 -7.935 1.00 0.00 C ATOM 0 HA PRO A 64 15.391 3.523 -5.725 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.812 5.710 -7.338 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.607 4.295 -8.000 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.695 5.058 -8.114 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.711 4.401 -9.382 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.982 2.830 -7.981 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.495 2.199 -8.600 1.00 0.00 H new ATOM 927 N SER A 65 14.597 5.070 -4.066 1.00 0.00 N ATOM 928 CA SER A 65 14.123 5.942 -2.997 1.00 0.00 C ATOM 929 C SER A 65 13.347 7.126 -3.566 1.00 0.00 C ATOM 930 O SER A 65 12.476 7.689 -2.901 1.00 0.00 O ATOM 931 CB SER A 65 15.301 6.445 -2.160 1.00 0.00 C ATOM 932 OG SER A 65 16.263 7.095 -2.972 1.00 0.00 O ATOM 0 H SER A 65 15.525 4.676 -3.909 1.00 0.00 H new ATOM 0 HA SER A 65 13.454 5.364 -2.360 1.00 0.00 H new ATOM 0 HB2 SER A 65 14.940 7.134 -1.396 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.766 5.607 -1.640 1.00 0.00 H new ATOM 0 HG SER A 65 17.005 7.409 -2.413 1.00 0.00 H new ATOM 938 N LEU A 66 13.669 7.498 -4.800 1.00 0.00 N ATOM 939 CA LEU A 66 13.002 8.615 -5.460 1.00 0.00 C ATOM 940 C LEU A 66 11.494 8.559 -5.237 1.00 0.00 C ATOM 941 O LEU A 66 10.799 7.732 -5.827 1.00 0.00 O ATOM 942 CB LEU A 66 13.308 8.603 -6.959 1.00 0.00 C ATOM 943 CG LEU A 66 14.673 9.156 -7.370 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.656 10.677 -7.369 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.761 8.633 -6.443 1.00 0.00 C ATOM 0 H LEU A 66 14.387 7.043 -5.363 1.00 0.00 H new ATOM 0 HA LEU A 66 13.380 9.540 -5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.232 7.576 -7.317 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.536 9.177 -7.472 1.00 0.00 H new ATOM 0 HG LEU A 66 14.891 8.816 -8.383 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.636 11.052 -7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.904 11.033 -8.073 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.416 11.038 -6.369 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.726 9.037 -6.750 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.547 8.943 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.790 7.545 -6.494 1.00 0.00 H new ATOM 957 N CYS A 67 10.995 9.445 -4.383 1.00 0.00 N ATOM 958 CA CYS A 67 9.569 9.499 -4.082 1.00 0.00 C ATOM 959 C CYS A 67 9.114 10.938 -3.859 1.00 0.00 C ATOM 960 O CYS A 67 9.915 11.809 -3.524 1.00 0.00 O ATOM 961 CB CYS A 67 9.256 8.656 -2.844 1.00 0.00 C ATOM 962 SG CYS A 67 7.484 8.302 -2.615 1.00 0.00 S ATOM 0 H CYS A 67 11.557 10.136 -3.886 1.00 0.00 H new ATOM 0 HA CYS A 67 9.027 9.094 -4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.798 7.713 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.629 9.174 -1.961 1.00 0.00 H new ATOM 0 HG CYS A 67 7.344 7.301 -1.797 1.00 0.00 H new