USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -156:sc= -0.887 (180deg=-3.26!) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0.665 (180deg=0.465) USER MOD Single : A 21 ASN : amide:sc= 0.26 K(o=0.26,f=-12!) USER MOD Single : A 22 HIS : no HE2:sc= 0.424 K(o=0.42,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -130:sc= 2.05 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.149 K(o=-0.15,f=-2.5!) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0.03) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.366 9.847 -5.359 1.00 1.10 N ATOM 148 CA GLU A 11 -4.208 8.704 -4.987 1.00 42.34 C ATOM 149 C GLU A 11 -3.706 8.042 -3.699 1.00 62.04 C ATOM 150 O GLU A 11 -4.211 7.001 -3.295 1.00 21.13 O ATOM 151 CB GLU A 11 -4.199 7.657 -6.108 1.00 64.32 C ATOM 152 CG GLU A 11 -4.830 8.116 -7.415 1.00 11.13 C ATOM 153 CD GLU A 11 -4.730 7.057 -8.505 1.00 52.25 C ATOM 154 OE1 GLU A 11 -5.344 5.977 -8.352 1.00 55.24 O ATOM 155 OE2 GLU A 11 -4.029 7.292 -9.507 1.00 43.21 O ATOM 0 HA GLU A 11 -5.219 9.078 -4.827 1.00 42.34 H new ATOM 0 HB2 GLU A 11 -3.168 7.362 -6.302 1.00 64.32 H new ATOM 0 HB3 GLU A 11 -4.724 6.768 -5.760 1.00 64.32 H new ATOM 0 HG2 GLU A 11 -5.878 8.361 -7.244 1.00 11.13 H new ATOM 0 HG3 GLU A 11 -4.340 9.029 -7.752 1.00 11.13 H new ATOM 162 N ALA A 12 -2.690 8.636 -3.079 1.00 3.12 N ATOM 163 CA ALA A 12 -2.039 8.051 -1.900 1.00 21.15 C ATOM 164 C ALA A 12 -1.881 9.072 -0.766 1.00 70.10 C ATOM 165 O ALA A 12 -2.143 10.266 -0.945 1.00 31.23 O ATOM 166 CB ALA A 12 -0.681 7.478 -2.286 1.00 32.21 C ATOM 0 H ALA A 12 -2.294 9.529 -3.373 1.00 3.12 H new ATOM 0 HA ALA A 12 -2.680 7.250 -1.531 1.00 21.15 H new ATOM 0 HB1 ALA A 12 -0.205 7.046 -1.406 1.00 32.21 H new ATOM 0 HB2 ALA A 12 -0.814 6.705 -3.043 1.00 32.21 H new ATOM 0 HB3 ALA A 12 -0.051 8.273 -2.686 1.00 32.21 H new ATOM 172 N CYS A 13 -1.440 8.598 0.396 1.00 51.44 N ATOM 173 CA CYS A 13 -1.245 9.459 1.570 1.00 74.30 C ATOM 174 C CYS A 13 0.229 9.864 1.709 1.00 33.13 C ATOM 175 O CYS A 13 1.127 9.044 1.530 1.00 74.11 O ATOM 176 CB CYS A 13 -1.698 8.734 2.845 1.00 22.32 C ATOM 177 SG CYS A 13 -3.501 8.470 2.964 1.00 1.41 S ATOM 0 H CYS A 13 -1.208 7.617 0.555 1.00 51.44 H new ATOM 0 HA CYS A 13 -1.847 10.357 1.432 1.00 74.30 H new ATOM 0 HB2 CYS A 13 -1.198 7.767 2.896 1.00 22.32 H new ATOM 0 HB3 CYS A 13 -1.369 9.309 3.711 1.00 22.32 H new ATOM 182 N LYS A 14 0.476 11.132 2.028 1.00 70.01 N ATOM 183 CA LYS A 14 1.846 11.643 2.155 1.00 52.32 C ATOM 184 C LYS A 14 2.502 11.183 3.464 1.00 74.11 C ATOM 185 O LYS A 14 1.954 11.377 4.551 1.00 25.34 O ATOM 186 CB LYS A 14 1.857 13.173 2.083 1.00 51.13 C ATOM 187 CG LYS A 14 3.256 13.772 2.191 1.00 63.10 C ATOM 188 CD LYS A 14 3.229 15.294 2.215 1.00 22.34 C ATOM 189 CE LYS A 14 4.630 15.873 2.361 1.00 64.33 C ATOM 190 NZ LYS A 14 4.613 17.353 2.440 1.00 45.32 N ATOM 0 H LYS A 14 -0.250 11.826 2.204 1.00 70.01 H new ATOM 0 HA LYS A 14 2.422 11.237 1.324 1.00 52.32 H new ATOM 0 HB2 LYS A 14 1.406 13.489 1.142 1.00 51.13 H new ATOM 0 HB3 LYS A 14 1.236 13.572 2.885 1.00 51.13 H new ATOM 0 HG2 LYS A 14 3.738 13.404 3.097 1.00 63.10 H new ATOM 0 HG3 LYS A 14 3.860 13.434 1.349 1.00 63.10 H new ATOM 0 HD2 LYS A 14 2.774 15.666 1.297 1.00 22.34 H new ATOM 0 HD3 LYS A 14 2.605 15.635 3.041 1.00 22.34 H new ATOM 0 HE2 LYS A 14 5.098 15.467 3.258 1.00 64.33 H new ATOM 0 HE3 LYS A 14 5.241 15.562 1.514 1.00 64.33 H new ATOM 0 HZ1 LYS A 14 5.586 17.707 2.539 1.00 45.32 H new ATOM 0 HZ2 LYS A 14 4.190 17.742 1.573 1.00 45.32 H new ATOM 0 HZ3 LYS A 14 4.051 17.650 3.263 1.00 45.32 H new ATOM 204 N GLY A 15 3.686 10.582 3.348 1.00 53.33 N ATOM 205 CA GLY A 15 4.406 10.085 4.516 1.00 44.13 C ATOM 206 C GLY A 15 3.899 8.729 4.997 1.00 10.34 C ATOM 207 O GLY A 15 4.398 8.185 5.982 1.00 30.32 O ATOM 0 H GLY A 15 4.164 10.429 2.460 1.00 53.33 H new ATOM 0 HA2 GLY A 15 5.466 10.006 4.276 1.00 44.13 H new ATOM 0 HA3 GLY A 15 4.316 10.809 5.326 1.00 44.13 H new ATOM 211 N GLU A 16 2.908 8.181 4.299 1.00 32.53 N ATOM 212 CA GLU A 16 2.311 6.889 4.660 1.00 54.43 C ATOM 213 C GLU A 16 2.103 6.020 3.411 1.00 34.31 C ATOM 214 O GLU A 16 2.105 6.523 2.288 1.00 65.23 O ATOM 215 CB GLU A 16 0.982 7.093 5.404 1.00 2.40 C ATOM 216 CG GLU A 16 1.142 7.778 6.760 1.00 61.52 C ATOM 217 CD GLU A 16 -0.163 7.872 7.536 1.00 42.01 C ATOM 218 OE1 GLU A 16 -0.536 6.885 8.205 1.00 54.45 O ATOM 219 OE2 GLU A 16 -0.816 8.936 7.489 1.00 44.23 O ATOM 0 H GLU A 16 2.495 8.613 3.472 1.00 32.53 H new ATOM 0 HA GLU A 16 3.000 6.371 5.327 1.00 54.43 H new ATOM 0 HB2 GLU A 16 0.314 7.688 4.782 1.00 2.40 H new ATOM 0 HB3 GLU A 16 0.504 6.124 5.549 1.00 2.40 H new ATOM 0 HG2 GLU A 16 1.873 7.229 7.354 1.00 61.52 H new ATOM 0 HG3 GLU A 16 1.542 8.781 6.609 1.00 61.52 H new ATOM 226 N MET A 17 1.924 4.717 3.608 1.00 33.11 N ATOM 227 CA MET A 17 1.827 3.778 2.485 1.00 4.43 C ATOM 228 C MET A 17 0.379 3.602 2.008 1.00 23.05 C ATOM 229 O MET A 17 -0.565 3.633 2.799 1.00 12.15 O ATOM 230 CB MET A 17 2.400 2.412 2.880 1.00 71.21 C ATOM 231 CG MET A 17 3.828 2.463 3.401 1.00 35.44 C ATOM 232 SD MET A 17 4.496 0.820 3.704 1.00 33.44 S ATOM 233 CE MET A 17 3.184 0.111 4.692 1.00 14.11 C ATOM 0 H MET A 17 1.843 4.285 4.528 1.00 33.11 H new ATOM 0 HA MET A 17 2.407 4.199 1.664 1.00 4.43 H new ATOM 0 HB2 MET A 17 1.761 1.970 3.645 1.00 71.21 H new ATOM 0 HB3 MET A 17 2.364 1.751 2.014 1.00 71.21 H new ATOM 0 HG2 MET A 17 4.458 2.983 2.680 1.00 35.44 H new ATOM 0 HG3 MET A 17 3.856 3.041 4.324 1.00 35.44 H new ATOM 0 HE1 MET A 17 3.585 -0.696 5.305 1.00 14.11 H new ATOM 0 HE2 MET A 17 2.759 0.879 5.337 1.00 14.11 H new ATOM 0 HE3 MET A 17 2.407 -0.283 4.037 1.00 14.11 H new ATOM 243 N LYS A 18 0.221 3.409 0.701 1.00 34.35 N ATOM 244 CA LYS A 18 -1.095 3.230 0.082 1.00 33.52 C ATOM 245 C LYS A 18 -1.417 1.740 -0.131 1.00 23.21 C ATOM 246 O LYS A 18 -0.778 1.059 -0.936 1.00 14.10 O ATOM 247 CB LYS A 18 -1.127 3.980 -1.257 1.00 74.35 C ATOM 248 CG LYS A 18 -2.405 3.775 -2.065 1.00 31.41 C ATOM 249 CD LYS A 18 -2.280 4.365 -3.470 1.00 43.13 C ATOM 250 CE LYS A 18 -3.520 4.095 -4.313 1.00 31.33 C ATOM 251 NZ LYS A 18 -3.315 4.452 -5.743 1.00 20.23 N ATOM 0 H LYS A 18 0.997 3.372 0.041 1.00 34.35 H new ATOM 0 HA LYS A 18 -1.854 3.636 0.750 1.00 33.52 H new ATOM 0 HB2 LYS A 18 -1.000 5.046 -1.066 1.00 74.35 H new ATOM 0 HB3 LYS A 18 -0.276 3.660 -1.859 1.00 74.35 H new ATOM 0 HG2 LYS A 18 -2.626 2.710 -2.135 1.00 31.41 H new ATOM 0 HG3 LYS A 18 -3.243 4.241 -1.547 1.00 31.41 H new ATOM 0 HD2 LYS A 18 -2.117 5.440 -3.399 1.00 43.13 H new ATOM 0 HD3 LYS A 18 -1.406 3.942 -3.965 1.00 43.13 H new ATOM 0 HE2 LYS A 18 -3.786 3.041 -4.238 1.00 31.33 H new ATOM 0 HE3 LYS A 18 -4.359 4.665 -3.915 1.00 31.33 H new ATOM 0 HZ1 LYS A 18 -4.223 4.398 -6.248 1.00 20.23 H new ATOM 0 HZ2 LYS A 18 -2.940 5.420 -5.809 1.00 20.23 H new ATOM 0 HZ3 LYS A 18 -2.639 3.789 -6.173 1.00 20.23 H new ATOM 265 N CYS A 19 -2.410 1.246 0.599 1.00 5.14 N ATOM 266 CA CYS A 19 -2.858 -0.150 0.476 1.00 64.41 C ATOM 267 C CYS A 19 -4.201 -0.221 -0.260 1.00 60.33 C ATOM 268 O CYS A 19 -5.225 0.216 0.268 1.00 44.43 O ATOM 269 CB CYS A 19 -3.019 -0.797 1.859 1.00 61.14 C ATOM 270 SG CYS A 19 -1.524 -0.747 2.902 1.00 61.31 S ATOM 0 H CYS A 19 -2.928 1.790 1.289 1.00 5.14 H new ATOM 0 HA CYS A 19 -2.099 -0.690 -0.090 1.00 64.41 H new ATOM 0 HB2 CYS A 19 -3.831 -0.297 2.387 1.00 61.14 H new ATOM 0 HB3 CYS A 19 -3.318 -1.837 1.726 1.00 61.14 H new ATOM 275 N ILE A 20 -4.195 -0.763 -1.476 1.00 40.24 N ATOM 276 CA ILE A 20 -5.421 -0.865 -2.279 1.00 75.11 C ATOM 277 C ILE A 20 -5.598 -2.266 -2.866 1.00 71.33 C ATOM 278 O ILE A 20 -4.660 -3.049 -2.933 1.00 61.21 O ATOM 279 CB ILE A 20 -5.444 0.155 -3.447 1.00 24.40 C ATOM 280 CG1 ILE A 20 -4.214 -0.034 -4.354 1.00 52.11 C ATOM 281 CG2 ILE A 20 -5.516 1.585 -2.913 1.00 20.34 C ATOM 282 CD1 ILE A 20 -4.270 0.759 -5.647 1.00 11.33 C ATOM 0 H ILE A 20 -3.361 -1.138 -1.929 1.00 40.24 H new ATOM 0 HA ILE A 20 -6.239 -0.645 -1.593 1.00 75.11 H new ATOM 0 HB ILE A 20 -6.337 -0.026 -4.045 1.00 24.40 H new ATOM 0 HG12 ILE A 20 -3.320 0.256 -3.801 1.00 52.11 H new ATOM 0 HG13 ILE A 20 -4.112 -1.092 -4.594 1.00 52.11 H new ATOM 0 HG21 ILE A 20 -5.531 2.285 -3.748 1.00 20.34 H new ATOM 0 HG22 ILE A 20 -6.423 1.707 -2.321 1.00 20.34 H new ATOM 0 HG23 ILE A 20 -4.645 1.784 -2.288 1.00 20.34 H new ATOM 0 HD11 ILE A 20 -3.367 0.571 -6.229 1.00 11.33 H new ATOM 0 HD12 ILE A 20 -5.143 0.454 -6.223 1.00 11.33 H new ATOM 0 HD13 ILE A 20 -4.340 1.823 -5.419 1.00 11.33 H new ATOM 294 N ASN A 21 -6.818 -2.575 -3.278 1.00 52.11 N ATOM 295 CA ASN A 21 -7.105 -3.825 -3.982 1.00 73.45 C ATOM 296 C ASN A 21 -7.685 -3.537 -5.378 1.00 14.35 C ATOM 297 O ASN A 21 -8.029 -2.395 -5.689 1.00 20.11 O ATOM 298 CB ASN A 21 -8.068 -4.689 -3.157 1.00 22.03 C ATOM 299 CG ASN A 21 -9.384 -3.993 -2.848 1.00 1.43 C ATOM 300 OD1 ASN A 21 -9.858 -3.160 -3.608 1.00 13.41 O ATOM 301 ND2 ASN A 21 -9.990 -4.333 -1.732 1.00 10.33 N ATOM 0 H ASN A 21 -7.632 -1.977 -3.138 1.00 52.11 H new ATOM 0 HA ASN A 21 -6.174 -4.376 -4.111 1.00 73.45 H new ATOM 0 HB2 ASN A 21 -8.272 -5.613 -3.699 1.00 22.03 H new ATOM 0 HB3 ASN A 21 -7.584 -4.968 -2.221 1.00 22.03 H new ATOM 0 HD21 ASN A 21 -10.878 -3.899 -1.481 1.00 10.33 H new ATOM 0 HD22 ASN A 21 -9.572 -5.031 -1.117 1.00 10.33 H new ATOM 308 N HIS A 22 -7.816 -4.568 -6.208 1.00 55.33 N ATOM 309 CA HIS A 22 -8.349 -4.392 -7.570 1.00 44.50 C ATOM 310 C HIS A 22 -9.848 -4.014 -7.569 1.00 43.52 C ATOM 311 O HIS A 22 -10.399 -3.639 -8.607 1.00 53.22 O ATOM 312 CB HIS A 22 -8.102 -5.651 -8.417 1.00 73.14 C ATOM 313 CG HIS A 22 -6.710 -5.742 -8.982 1.00 44.10 C ATOM 314 ND1 HIS A 22 -5.594 -6.061 -8.231 1.00 65.21 N ATOM 315 CD2 HIS A 22 -6.256 -5.546 -10.246 1.00 24.50 C ATOM 316 CE1 HIS A 22 -4.526 -6.055 -9.005 1.00 22.33 C ATOM 317 NE2 HIS A 22 -4.900 -5.747 -10.227 1.00 63.42 N ATOM 0 H HIS A 22 -7.565 -5.528 -5.972 1.00 55.33 H new ATOM 0 HA HIS A 22 -7.811 -3.558 -8.020 1.00 44.50 H new ATOM 0 HB2 HIS A 22 -8.293 -6.532 -7.805 1.00 73.14 H new ATOM 0 HB3 HIS A 22 -8.819 -5.671 -9.238 1.00 73.14 H new ATOM 0 HD1 HIS A 22 -5.596 -6.269 -7.232 1.00 65.21 H new ATOM 0 HD2 HIS A 22 -6.852 -5.281 -11.107 1.00 24.50 H new ATOM 0 HE1 HIS A 22 -3.515 -6.267 -8.688 1.00 22.33 H new ATOM 326 N TYR A 23 -10.496 -4.112 -6.409 1.00 34.13 N ATOM 327 CA TYR A 23 -11.895 -3.675 -6.252 1.00 54.43 C ATOM 328 C TYR A 23 -12.002 -2.140 -6.126 1.00 13.04 C ATOM 329 O TYR A 23 -12.987 -1.537 -6.561 1.00 10.14 O ATOM 330 CB TYR A 23 -12.522 -4.356 -5.020 1.00 24.01 C ATOM 331 CG TYR A 23 -13.909 -3.842 -4.662 1.00 13.33 C ATOM 332 CD1 TYR A 23 -15.032 -4.250 -5.375 1.00 5.30 C ATOM 333 CD2 TYR A 23 -14.092 -2.946 -3.611 1.00 5.14 C ATOM 334 CE1 TYR A 23 -16.292 -3.777 -5.057 1.00 30.44 C ATOM 335 CE2 TYR A 23 -15.349 -2.471 -3.287 1.00 45.02 C ATOM 336 CZ TYR A 23 -16.446 -2.890 -4.011 1.00 2.25 C ATOM 337 OH TYR A 23 -17.700 -2.413 -3.691 1.00 3.13 O ATOM 0 H TYR A 23 -10.079 -4.490 -5.558 1.00 34.13 H new ATOM 0 HA TYR A 23 -12.442 -3.971 -7.147 1.00 54.43 H new ATOM 0 HB2 TYR A 23 -12.580 -5.429 -5.202 1.00 24.01 H new ATOM 0 HB3 TYR A 23 -11.862 -4.213 -4.165 1.00 24.01 H new ATOM 0 HD1 TYR A 23 -14.918 -4.948 -6.191 1.00 5.30 H new ATOM 0 HD2 TYR A 23 -13.237 -2.617 -3.039 1.00 5.14 H new ATOM 0 HE1 TYR A 23 -17.152 -4.100 -5.625 1.00 30.44 H new ATOM 0 HE2 TYR A 23 -15.472 -1.775 -2.471 1.00 45.02 H new ATOM 0 HH TYR A 23 -17.632 -1.800 -2.930 1.00 3.13 H new ATOM 347 N GLY A 24 -10.979 -1.514 -5.545 1.00 43.20 N ATOM 348 CA GLY A 24 -10.991 -0.064 -5.338 1.00 24.02 C ATOM 349 C GLY A 24 -10.992 0.343 -3.862 1.00 71.33 C ATOM 350 O GLY A 24 -11.218 1.510 -3.531 1.00 25.24 O ATOM 0 H GLY A 24 -10.137 -1.983 -5.211 1.00 43.20 H new ATOM 0 HA2 GLY A 24 -10.119 0.372 -5.826 1.00 24.02 H new ATOM 0 HA3 GLY A 24 -11.872 0.357 -5.823 1.00 24.02 H new ATOM 354 N GLY A 25 -10.753 -0.619 -2.973 1.00 34.15 N ATOM 355 CA GLY A 25 -10.645 -0.322 -1.547 1.00 71.41 C ATOM 356 C GLY A 25 -9.349 0.406 -1.199 1.00 73.04 C ATOM 357 O GLY A 25 -8.260 -0.118 -1.423 1.00 30.33 O ATOM 0 H GLY A 25 -10.631 -1.603 -3.212 1.00 34.15 H new ATOM 0 HA2 GLY A 25 -11.495 0.288 -1.241 1.00 71.41 H new ATOM 0 HA3 GLY A 25 -10.700 -1.251 -0.980 1.00 71.41 H new ATOM 361 N TYR A 26 -9.465 1.610 -0.644 1.00 70.30 N ATOM 362 CA TYR A 26 -8.299 2.463 -0.371 1.00 2.40 C ATOM 363 C TYR A 26 -8.019 2.603 1.136 1.00 10.30 C ATOM 364 O TYR A 26 -8.880 3.048 1.901 1.00 62.30 O ATOM 365 CB TYR A 26 -8.524 3.847 -0.999 1.00 72.25 C ATOM 366 CG TYR A 26 -7.466 4.878 -0.653 1.00 12.44 C ATOM 367 CD1 TYR A 26 -6.204 4.832 -1.233 1.00 33.43 C ATOM 368 CD2 TYR A 26 -7.734 5.904 0.250 1.00 71.54 C ATOM 369 CE1 TYR A 26 -5.244 5.774 -0.925 1.00 2.22 C ATOM 370 CE2 TYR A 26 -6.777 6.852 0.558 1.00 42.20 C ATOM 371 CZ TYR A 26 -5.533 6.781 -0.032 1.00 1.44 C ATOM 372 OH TYR A 26 -4.576 7.728 0.262 1.00 3.10 O ATOM 0 H TYR A 26 -10.357 2.023 -0.371 1.00 70.30 H new ATOM 0 HA TYR A 26 -7.424 1.988 -0.815 1.00 2.40 H new ATOM 0 HB2 TYR A 26 -8.565 3.737 -2.083 1.00 72.25 H new ATOM 0 HB3 TYR A 26 -9.496 4.222 -0.680 1.00 72.25 H new ATOM 0 HD1 TYR A 26 -5.971 4.046 -1.936 1.00 33.43 H new ATOM 0 HD2 TYR A 26 -8.706 5.960 0.717 1.00 71.54 H new ATOM 0 HE1 TYR A 26 -4.268 5.721 -1.384 1.00 2.22 H new ATOM 0 HE2 TYR A 26 -7.002 7.644 1.257 1.00 42.20 H new ATOM 0 HH TYR A 26 -4.494 7.820 1.234 1.00 3.10 H new ATOM 382 N LEU A 27 -6.807 2.229 1.547 1.00 64.31 N ATOM 383 CA LEU A 27 -6.365 2.362 2.943 1.00 53.34 C ATOM 384 C LEU A 27 -4.957 2.984 3.016 1.00 75.33 C ATOM 385 O LEU A 27 -4.165 2.858 2.081 1.00 32.52 O ATOM 386 CB LEU A 27 -6.348 0.984 3.630 1.00 42.02 C ATOM 387 CG LEU A 27 -7.708 0.265 3.724 1.00 44.24 C ATOM 388 CD1 LEU A 27 -7.541 -1.144 4.292 1.00 40.35 C ATOM 389 CD2 LEU A 27 -8.693 1.076 4.568 1.00 70.41 C ATOM 0 H LEU A 27 -6.104 1.826 0.928 1.00 64.31 H new ATOM 0 HA LEU A 27 -7.068 3.017 3.457 1.00 53.34 H new ATOM 0 HB2 LEU A 27 -5.654 0.339 3.091 1.00 42.02 H new ATOM 0 HB3 LEU A 27 -5.953 1.106 4.638 1.00 42.02 H new ATOM 0 HG LEU A 27 -8.114 0.178 2.716 1.00 44.24 H new ATOM 0 HD11 LEU A 27 -8.514 -1.631 4.349 1.00 40.35 H new ATOM 0 HD12 LEU A 27 -6.883 -1.722 3.643 1.00 40.35 H new ATOM 0 HD13 LEU A 27 -7.106 -1.085 5.290 1.00 40.35 H new ATOM 0 HD21 LEU A 27 -9.646 0.550 4.621 1.00 70.41 H new ATOM 0 HD22 LEU A 27 -8.292 1.203 5.574 1.00 70.41 H new ATOM 0 HD23 LEU A 27 -8.844 2.054 4.112 1.00 70.41 H new ATOM 401 N CYS A 28 -4.646 3.651 4.126 1.00 43.45 N ATOM 402 CA CYS A 28 -3.300 4.218 4.342 1.00 52.01 C ATOM 403 C CYS A 28 -2.691 3.732 5.663 1.00 3.14 C ATOM 404 O CYS A 28 -3.285 3.891 6.729 1.00 21.32 O ATOM 405 CB CYS A 28 -3.337 5.754 4.327 1.00 41.11 C ATOM 406 SG CYS A 28 -3.728 6.471 2.695 1.00 22.32 S ATOM 0 H CYS A 28 -5.299 3.816 4.892 1.00 43.45 H new ATOM 0 HA CYS A 28 -2.673 3.870 3.521 1.00 52.01 H new ATOM 0 HB2 CYS A 28 -4.078 6.096 5.050 1.00 41.11 H new ATOM 0 HB3 CYS A 28 -2.370 6.134 4.657 1.00 41.11 H new ATOM 411 N LEU A 29 -1.496 3.146 5.587 1.00 73.30 N ATOM 412 CA LEU A 29 -0.789 2.647 6.776 1.00 44.04 C ATOM 413 C LEU A 29 0.443 3.512 7.090 1.00 5.54 C ATOM 414 O LEU A 29 1.090 4.028 6.177 1.00 14.13 O ATOM 415 CB LEU A 29 -0.360 1.185 6.566 1.00 12.13 C ATOM 416 CG LEU A 29 -1.507 0.180 6.371 1.00 44.02 C ATOM 417 CD1 LEU A 29 -0.965 -1.237 6.208 1.00 72.22 C ATOM 418 CD2 LEU A 29 -2.489 0.248 7.539 1.00 54.20 C ATOM 0 H LEU A 29 -0.992 3.003 4.712 1.00 73.30 H new ATOM 0 HA LEU A 29 -1.474 2.703 7.622 1.00 44.04 H new ATOM 0 HB2 LEU A 29 0.293 1.138 5.695 1.00 12.13 H new ATOM 0 HB3 LEU A 29 0.232 0.871 7.426 1.00 12.13 H new ATOM 0 HG LEU A 29 -2.040 0.448 5.459 1.00 44.02 H new ATOM 0 HD11 LEU A 29 -1.795 -1.930 6.071 1.00 72.22 H new ATOM 0 HD12 LEU A 29 -0.311 -1.278 5.337 1.00 72.22 H new ATOM 0 HD13 LEU A 29 -0.402 -1.516 7.099 1.00 72.22 H new ATOM 0 HD21 LEU A 29 -3.293 -0.471 7.381 1.00 54.20 H new ATOM 0 HD22 LEU A 29 -1.968 0.012 8.467 1.00 54.20 H new ATOM 0 HD23 LEU A 29 -2.908 1.252 7.604 1.00 54.20 H new ATOM 430 N PRO A 30 0.796 3.676 8.385 1.00 31.21 N ATOM 431 CA PRO A 30 1.955 4.495 8.794 1.00 45.40 C ATOM 432 C PRO A 30 3.288 3.978 8.224 1.00 52.34 C ATOM 433 O PRO A 30 3.473 2.773 8.033 1.00 53.33 O ATOM 434 CB PRO A 30 1.946 4.392 10.328 1.00 13.11 C ATOM 435 CG PRO A 30 1.151 3.165 10.627 1.00 63.22 C ATOM 436 CD PRO A 30 0.109 3.079 9.547 1.00 22.43 C ATOM 0 HA PRO A 30 1.875 5.516 8.420 1.00 45.40 H new ATOM 0 HB2 PRO A 30 2.958 4.313 10.724 1.00 13.11 H new ATOM 0 HB3 PRO A 30 1.495 5.275 10.780 1.00 13.11 H new ATOM 0 HG2 PRO A 30 1.786 2.279 10.630 1.00 63.22 H new ATOM 0 HG3 PRO A 30 0.689 3.229 11.612 1.00 63.22 H new ATOM 0 HD2 PRO A 30 -0.191 2.049 9.355 1.00 22.43 H new ATOM 0 HD3 PRO A 30 -0.794 3.630 9.811 1.00 22.43 H new ATOM 444 N ARG A 31 4.230 4.893 7.988 1.00 54.21 N ATOM 445 CA ARG A 31 5.512 4.542 7.359 1.00 65.41 C ATOM 446 C ARG A 31 6.416 3.726 8.308 1.00 45.21 C ATOM 447 O ARG A 31 7.526 3.329 7.938 1.00 41.41 O ATOM 448 CB ARG A 31 6.238 5.812 6.891 1.00 2.01 C ATOM 449 CG ARG A 31 7.449 5.533 6.008 1.00 25.01 C ATOM 450 CD ARG A 31 8.153 6.811 5.569 1.00 14.41 C ATOM 451 NE ARG A 31 9.250 6.523 4.652 1.00 41.12 N ATOM 452 CZ ARG A 31 10.275 7.299 4.451 1.00 23.50 C ATOM 453 NH1 ARG A 31 10.400 8.421 5.087 1.00 11.45 N ATOM 454 NH2 ARG A 31 11.182 6.939 3.606 1.00 70.43 N ATOM 0 H ARG A 31 4.133 5.881 8.221 1.00 54.21 H new ATOM 0 HA ARG A 31 5.294 3.913 6.496 1.00 65.41 H new ATOM 0 HB2 ARG A 31 5.536 6.440 6.343 1.00 2.01 H new ATOM 0 HB3 ARG A 31 6.559 6.380 7.764 1.00 2.01 H new ATOM 0 HG2 ARG A 31 8.153 4.901 6.550 1.00 25.01 H new ATOM 0 HG3 ARG A 31 7.132 4.975 5.127 1.00 25.01 H new ATOM 0 HD2 ARG A 31 7.437 7.476 5.086 1.00 14.41 H new ATOM 0 HD3 ARG A 31 8.536 7.337 6.444 1.00 14.41 H new ATOM 0 HE ARG A 31 9.211 5.648 4.129 1.00 41.12 H new ATOM 0 HH11 ARG A 31 9.688 8.709 5.758 1.00 11.45 H new ATOM 0 HH12 ARG A 31 11.210 9.016 4.916 1.00 11.45 H new ATOM 0 HH21 ARG A 31 11.090 6.055 3.105 1.00 70.43 H new ATOM 0 HH22 ARG A 31 11.990 7.538 3.439 1.00 70.43 H new ATOM 468 N SER A 32 5.941 3.481 9.531 1.00 71.13 N ATOM 469 CA SER A 32 6.655 2.610 10.477 1.00 53.15 C ATOM 470 C SER A 32 6.814 1.198 9.896 1.00 50.12 C ATOM 471 O SER A 32 7.721 0.454 10.269 1.00 31.34 O ATOM 472 CB SER A 32 5.922 2.549 11.825 1.00 13.14 C ATOM 473 OG SER A 32 4.608 2.022 11.687 1.00 32.21 O ATOM 0 H SER A 32 5.070 3.870 9.892 1.00 71.13 H new ATOM 0 HA SER A 32 7.646 3.034 10.643 1.00 53.15 H new ATOM 0 HB2 SER A 32 6.490 1.931 12.520 1.00 13.14 H new ATOM 0 HB3 SER A 32 5.870 3.549 12.256 1.00 13.14 H new ATOM 0 HG SER A 32 4.172 1.996 12.564 1.00 32.21 H new ATOM 479 N ALA A 33 5.913 0.839 8.983 1.00 55.44 N ATOM 480 CA ALA A 33 6.034 -0.396 8.202 1.00 64.10 C ATOM 481 C ALA A 33 6.772 -0.118 6.884 1.00 11.03 C ATOM 482 O ALA A 33 6.472 0.852 6.188 1.00 12.34 O ATOM 483 CB ALA A 33 4.654 -0.994 7.936 1.00 42.33 C ATOM 0 H ALA A 33 5.083 1.390 8.763 1.00 55.44 H new ATOM 0 HA ALA A 33 6.613 -1.120 8.775 1.00 64.10 H new ATOM 0 HB1 ALA A 33 4.760 -1.910 7.355 1.00 42.33 H new ATOM 0 HB2 ALA A 33 4.166 -1.220 8.884 1.00 42.33 H new ATOM 0 HB3 ALA A 33 4.049 -0.279 7.378 1.00 42.33 H new ATOM 753 N HIS A 53 6.754 -7.847 -2.459 1.00 60.50 N ATOM 754 CA HIS A 53 6.306 -6.884 -1.451 1.00 71.21 C ATOM 755 C HIS A 53 6.058 -7.583 -0.102 1.00 14.25 C ATOM 756 O HIS A 53 5.672 -8.750 -0.065 1.00 25.44 O ATOM 757 CB HIS A 53 5.019 -6.176 -1.911 1.00 22.31 C ATOM 758 CG HIS A 53 5.185 -5.321 -3.134 1.00 1.42 C ATOM 759 ND1 HIS A 53 4.992 -5.785 -4.415 1.00 34.40 N ATOM 760 CD2 HIS A 53 5.530 -4.016 -3.263 1.00 33.20 C ATOM 761 CE1 HIS A 53 5.206 -4.812 -5.276 1.00 11.32 C ATOM 762 NE2 HIS A 53 5.533 -3.726 -4.605 1.00 73.50 N ATOM 0 HA HIS A 53 7.094 -6.141 -1.325 1.00 71.21 H new ATOM 0 HB2 HIS A 53 4.256 -6.929 -2.109 1.00 22.31 H new ATOM 0 HB3 HIS A 53 4.649 -5.554 -1.095 1.00 22.31 H new ATOM 0 HD2 HIS A 53 5.760 -3.332 -2.459 1.00 33.20 H new ATOM 0 HE1 HIS A 53 5.127 -4.891 -6.350 1.00 11.32 H new ATOM 0 HE2 HIS A 53 5.752 -2.818 -5.015 1.00 73.50 H new ATOM 771 N PRO A 54 6.277 -6.878 1.027 1.00 75.13 N ATOM 772 CA PRO A 54 6.020 -7.428 2.374 1.00 40.21 C ATOM 773 C PRO A 54 4.522 -7.671 2.650 1.00 50.15 C ATOM 774 O PRO A 54 4.159 -8.536 3.445 1.00 35.40 O ATOM 775 CB PRO A 54 6.579 -6.346 3.312 1.00 53.35 C ATOM 776 CG PRO A 54 6.535 -5.088 2.509 1.00 1.44 C ATOM 777 CD PRO A 54 6.811 -5.501 1.088 1.00 4.05 C ATOM 0 HA PRO A 54 6.482 -8.407 2.505 1.00 40.21 H new ATOM 0 HB2 PRO A 54 5.979 -6.259 4.218 1.00 53.35 H new ATOM 0 HB3 PRO A 54 7.596 -6.581 3.625 1.00 53.35 H new ATOM 0 HG2 PRO A 54 5.562 -4.603 2.594 1.00 1.44 H new ATOM 0 HG3 PRO A 54 7.279 -4.373 2.860 1.00 1.44 H new ATOM 0 HD2 PRO A 54 6.314 -4.844 0.374 1.00 4.05 H new ATOM 0 HD3 PRO A 54 7.876 -5.472 0.860 1.00 4.05 H new ATOM 785 N ASN A 55 3.665 -6.895 1.984 1.00 13.40 N ATOM 786 CA ASN A 55 2.211 -6.942 2.212 1.00 25.33 C ATOM 787 C ASN A 55 1.837 -6.765 3.701 1.00 45.12 C ATOM 788 O ASN A 55 1.255 -7.655 4.321 1.00 32.11 O ATOM 789 CB ASN A 55 1.610 -8.246 1.654 1.00 44.11 C ATOM 790 CG ASN A 55 1.676 -8.306 0.138 1.00 43.21 C ATOM 791 OD1 ASN A 55 2.633 -8.799 -0.442 1.00 65.24 O ATOM 792 ND2 ASN A 55 0.651 -7.801 -0.521 1.00 0.10 N ATOM 0 H ASN A 55 3.952 -6.219 1.276 1.00 13.40 H new ATOM 0 HA ASN A 55 1.782 -6.097 1.673 1.00 25.33 H new ATOM 0 HB2 ASN A 55 2.144 -9.099 2.073 1.00 44.11 H new ATOM 0 HB3 ASN A 55 0.572 -8.332 1.974 1.00 44.11 H new ATOM 0 HD21 ASN A 55 0.643 -7.815 -1.541 1.00 0.10 H new ATOM 0 HD22 ASN A 55 -0.134 -7.396 -0.011 1.00 0.10 H new ATOM 799 N PRO A 56 2.175 -5.597 4.294 1.00 73.25 N ATOM 800 CA PRO A 56 1.782 -5.254 5.677 1.00 11.54 C ATOM 801 C PRO A 56 0.268 -5.005 5.804 1.00 51.20 C ATOM 802 O PRO A 56 -0.284 -4.974 6.903 1.00 74.11 O ATOM 803 CB PRO A 56 2.576 -3.974 5.967 1.00 72.04 C ATOM 804 CG PRO A 56 2.791 -3.360 4.626 1.00 54.32 C ATOM 805 CD PRO A 56 2.960 -4.511 3.668 1.00 34.12 C ATOM 0 HA PRO A 56 1.993 -6.061 6.378 1.00 11.54 H new ATOM 0 HB2 PRO A 56 2.024 -3.305 6.627 1.00 72.04 H new ATOM 0 HB3 PRO A 56 3.523 -4.197 6.459 1.00 72.04 H new ATOM 0 HG2 PRO A 56 1.944 -2.736 4.342 1.00 54.32 H new ATOM 0 HG3 PRO A 56 3.673 -2.719 4.626 1.00 54.32 H new ATOM 0 HD2 PRO A 56 2.585 -4.265 2.675 1.00 34.12 H new ATOM 0 HD3 PRO A 56 4.008 -4.788 3.553 1.00 34.12 H new ATOM 813 N CYS A 57 -0.389 -4.821 4.659 1.00 34.14 N ATOM 814 CA CYS A 57 -1.818 -4.479 4.614 1.00 34.41 C ATOM 815 C CYS A 57 -2.681 -5.751 4.672 1.00 24.14 C ATOM 816 O CYS A 57 -2.229 -6.825 4.281 1.00 1.34 O ATOM 817 CB CYS A 57 -2.121 -3.712 3.315 1.00 20.22 C ATOM 818 SG CYS A 57 -0.760 -2.624 2.760 1.00 41.13 S ATOM 0 H CYS A 57 0.047 -4.903 3.740 1.00 34.14 H new ATOM 0 HA CYS A 57 -2.056 -3.856 5.476 1.00 34.41 H new ATOM 0 HB2 CYS A 57 -2.344 -4.429 2.525 1.00 20.22 H new ATOM 0 HB3 CYS A 57 -3.018 -3.110 3.461 1.00 20.22 H new ATOM 823 N PRO A 58 -3.933 -5.648 5.172 1.00 4.52 N ATOM 824 CA PRO A 58 -4.839 -6.811 5.322 1.00 64.33 C ATOM 825 C PRO A 58 -4.915 -7.704 4.064 1.00 61.22 C ATOM 826 O PRO A 58 -4.813 -7.208 2.938 1.00 2.24 O ATOM 827 CB PRO A 58 -6.197 -6.153 5.595 1.00 22.22 C ATOM 828 CG PRO A 58 -5.858 -4.868 6.272 1.00 1.14 C ATOM 829 CD PRO A 58 -4.567 -4.397 5.647 1.00 53.44 C ATOM 0 HA PRO A 58 -4.496 -7.486 6.106 1.00 64.33 H new ATOM 0 HB2 PRO A 58 -6.748 -5.982 4.670 1.00 22.22 H new ATOM 0 HB3 PRO A 58 -6.823 -6.782 6.228 1.00 22.22 H new ATOM 0 HG2 PRO A 58 -6.650 -4.133 6.132 1.00 1.14 H new ATOM 0 HG3 PRO A 58 -5.742 -5.012 7.346 1.00 1.14 H new ATOM 0 HD2 PRO A 58 -4.749 -3.703 4.826 1.00 53.44 H new ATOM 0 HD3 PRO A 58 -3.938 -3.878 6.370 1.00 53.44 H new ATOM 837 N PRO A 59 -5.100 -9.036 4.242 1.00 12.22 N ATOM 838 CA PRO A 59 -5.181 -9.994 3.119 1.00 4.44 C ATOM 839 C PRO A 59 -6.164 -9.542 2.023 1.00 12.13 C ATOM 840 O PRO A 59 -7.312 -9.195 2.306 1.00 23.52 O ATOM 841 CB PRO A 59 -5.658 -11.304 3.785 1.00 34.03 C ATOM 842 CG PRO A 59 -6.066 -10.928 5.175 1.00 34.00 C ATOM 843 CD PRO A 59 -5.246 -9.719 5.537 1.00 23.14 C ATOM 0 HA PRO A 59 -4.225 -10.094 2.606 1.00 4.44 H new ATOM 0 HB2 PRO A 59 -6.493 -11.740 3.237 1.00 34.03 H new ATOM 0 HB3 PRO A 59 -4.862 -12.048 3.799 1.00 34.03 H new ATOM 0 HG2 PRO A 59 -7.132 -10.704 5.221 1.00 34.00 H new ATOM 0 HG3 PRO A 59 -5.881 -11.747 5.870 1.00 34.00 H new ATOM 0 HD2 PRO A 59 -5.750 -9.092 6.272 1.00 23.14 H new ATOM 0 HD3 PRO A 59 -4.281 -9.995 5.962 1.00 23.14 H new ATOM 851 N GLY A 60 -5.707 -9.560 0.773 1.00 42.53 N ATOM 852 CA GLY A 60 -6.503 -9.031 -0.333 1.00 14.21 C ATOM 853 C GLY A 60 -6.035 -7.649 -0.791 1.00 60.01 C ATOM 854 O GLY A 60 -6.130 -7.309 -1.973 1.00 5.24 O ATOM 0 H GLY A 60 -4.797 -9.932 0.501 1.00 42.53 H new ATOM 0 HA2 GLY A 60 -6.454 -9.723 -1.174 1.00 14.21 H new ATOM 0 HA3 GLY A 60 -7.548 -8.973 -0.028 1.00 14.21 H new ATOM 858 N TYR A 61 -5.523 -6.854 0.150 1.00 44.41 N ATOM 859 CA TYR A 61 -5.008 -5.513 -0.155 1.00 34.13 C ATOM 860 C TYR A 61 -3.515 -5.552 -0.501 1.00 63.14 C ATOM 861 O TYR A 61 -2.699 -6.109 0.235 1.00 71.24 O ATOM 862 CB TYR A 61 -5.248 -4.559 1.022 1.00 65.04 C ATOM 863 CG TYR A 61 -6.712 -4.252 1.269 1.00 52.41 C ATOM 864 CD1 TYR A 61 -7.496 -5.086 2.059 1.00 14.53 C ATOM 865 CD2 TYR A 61 -7.314 -3.132 0.702 1.00 50.42 C ATOM 866 CE1 TYR A 61 -8.831 -4.809 2.282 1.00 4.22 C ATOM 867 CE2 TYR A 61 -8.648 -2.849 0.922 1.00 23.03 C ATOM 868 CZ TYR A 61 -9.402 -3.692 1.710 1.00 13.32 C ATOM 869 OH TYR A 61 -10.731 -3.417 1.932 1.00 34.21 O ATOM 0 H TYR A 61 -5.453 -7.114 1.134 1.00 44.41 H new ATOM 0 HA TYR A 61 -5.550 -5.145 -1.026 1.00 34.13 H new ATOM 0 HB2 TYR A 61 -4.820 -4.995 1.925 1.00 65.04 H new ATOM 0 HB3 TYR A 61 -4.717 -3.626 0.836 1.00 65.04 H new ATOM 0 HD1 TYR A 61 -7.054 -5.964 2.505 1.00 14.53 H new ATOM 0 HD2 TYR A 61 -6.728 -2.473 0.079 1.00 50.42 H new ATOM 0 HE1 TYR A 61 -9.425 -5.465 2.902 1.00 4.22 H new ATOM 0 HE2 TYR A 61 -9.098 -1.972 0.479 1.00 23.03 H new ATOM 0 HH TYR A 61 -10.978 -2.595 1.460 1.00 34.21 H new ATOM 879 N GLU A 62 -3.170 -4.938 -1.621 1.00 45.45 N ATOM 880 CA GLU A 62 -1.801 -4.934 -2.129 1.00 20.44 C ATOM 881 C GLU A 62 -1.210 -3.507 -2.123 1.00 12.31 C ATOM 882 O GLU A 62 -1.906 -2.531 -2.412 1.00 60.13 O ATOM 883 CB GLU A 62 -1.804 -5.549 -3.539 1.00 65.14 C ATOM 884 CG GLU A 62 -2.766 -4.864 -4.510 1.00 4.11 C ATOM 885 CD GLU A 62 -2.994 -5.655 -5.792 1.00 30.23 C ATOM 886 OE1 GLU A 62 -2.102 -5.665 -6.664 1.00 71.23 O ATOM 887 OE2 GLU A 62 -4.082 -6.272 -5.929 1.00 43.41 O ATOM 0 H GLU A 62 -3.830 -4.426 -2.207 1.00 45.45 H new ATOM 0 HA GLU A 62 -1.162 -5.533 -1.480 1.00 20.44 H new ATOM 0 HB2 GLU A 62 -0.795 -5.501 -3.948 1.00 65.14 H new ATOM 0 HB3 GLU A 62 -2.068 -6.604 -3.464 1.00 65.14 H new ATOM 0 HG2 GLU A 62 -3.723 -4.708 -4.013 1.00 4.11 H new ATOM 0 HG3 GLU A 62 -2.375 -3.879 -4.764 1.00 4.11 H new ATOM 894 N PRO A 63 0.082 -3.361 -1.760 1.00 43.41 N ATOM 895 CA PRO A 63 0.737 -2.046 -1.692 1.00 71.11 C ATOM 896 C PRO A 63 1.005 -1.444 -3.082 1.00 0.55 C ATOM 897 O PRO A 63 1.627 -2.075 -3.941 1.00 40.33 O ATOM 898 CB PRO A 63 2.049 -2.344 -0.953 1.00 11.31 C ATOM 899 CG PRO A 63 2.333 -3.781 -1.247 1.00 22.21 C ATOM 900 CD PRO A 63 0.995 -4.459 -1.392 1.00 4.51 C ATOM 0 HA PRO A 63 0.115 -1.303 -1.193 1.00 71.11 H new ATOM 0 HB2 PRO A 63 2.856 -1.701 -1.304 1.00 11.31 H new ATOM 0 HB3 PRO A 63 1.948 -2.172 0.119 1.00 11.31 H new ATOM 0 HG2 PRO A 63 2.920 -3.882 -2.160 1.00 22.21 H new ATOM 0 HG3 PRO A 63 2.913 -4.234 -0.443 1.00 22.21 H new ATOM 0 HD2 PRO A 63 1.020 -5.233 -2.159 1.00 4.51 H new ATOM 0 HD3 PRO A 63 0.688 -4.940 -0.464 1.00 4.51 H new ATOM 908 N ASP A 64 0.545 -0.215 -3.285 1.00 32.13 N ATOM 909 CA ASP A 64 0.656 0.456 -4.585 1.00 13.21 C ATOM 910 C ASP A 64 1.981 1.233 -4.702 1.00 43.13 C ATOM 911 O ASP A 64 2.321 2.041 -3.832 1.00 32.24 O ATOM 912 CB ASP A 64 -0.544 1.392 -4.781 1.00 71.40 C ATOM 913 CG ASP A 64 -0.551 2.091 -6.134 1.00 55.00 C ATOM 914 OD1 ASP A 64 -0.304 1.423 -7.162 1.00 73.03 O ATOM 915 OD2 ASP A 64 -0.842 3.304 -6.178 1.00 44.24 O ATOM 0 H ASP A 64 0.088 0.344 -2.564 1.00 32.13 H new ATOM 0 HA ASP A 64 0.653 -0.300 -5.370 1.00 13.21 H new ATOM 0 HB2 ASP A 64 -1.464 0.818 -4.672 1.00 71.40 H new ATOM 0 HB3 ASP A 64 -0.542 2.144 -3.992 1.00 71.40 H new ATOM 920 N ASP A 65 2.729 0.984 -5.778 1.00 51.41 N ATOM 921 CA ASP A 65 4.026 1.636 -5.975 1.00 33.04 C ATOM 922 C ASP A 65 3.900 2.896 -6.846 1.00 64.13 C ATOM 923 O ASP A 65 3.634 2.809 -8.047 1.00 64.01 O ATOM 924 CB ASP A 65 5.016 0.665 -6.628 1.00 61.42 C ATOM 925 CG ASP A 65 5.171 -0.630 -5.851 1.00 3.21 C ATOM 926 OD1 ASP A 65 5.752 -0.608 -4.745 1.00 64.50 O ATOM 927 OD2 ASP A 65 4.745 -1.689 -6.360 1.00 1.32 O ATOM 0 H ASP A 65 2.462 0.340 -6.522 1.00 51.41 H new ATOM 0 HA ASP A 65 4.394 1.932 -4.993 1.00 33.04 H new ATOM 0 HB2 ASP A 65 4.681 0.438 -7.640 1.00 61.42 H new ATOM 0 HB3 ASP A 65 5.989 1.149 -6.715 1.00 61.42 H new