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 -159:sc= -0.451 (180deg=-1.52!) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= 0.382 (180deg=0.0615) USER MOD Single : A 21 ASN : amide:sc= 0.281 K(o=0.28,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= 0.491 K(o=0.49,f=-2.3!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -116:sc= 1.63 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.111 K(o=-0.11,f=-1.5) USER MOD Single : A 55 ASN : amide:sc= -0.592 K(o=-0.59,f=-3.9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.397 9.979 -5.194 1.00 42.41 N ATOM 148 CA GLU A 11 -3.544 9.299 -4.577 1.00 10.20 C ATOM 149 C GLU A 11 -3.199 8.832 -3.160 1.00 22.50 C ATOM 150 O GLU A 11 -4.075 8.419 -2.403 1.00 13.24 O ATOM 151 CB GLU A 11 -3.947 8.065 -5.391 1.00 1.02 C ATOM 152 CG GLU A 11 -4.285 8.329 -6.851 1.00 72.12 C ATOM 153 CD GLU A 11 -4.522 7.031 -7.603 1.00 13.03 C ATOM 154 OE1 GLU A 11 -3.530 6.346 -7.928 1.00 10.52 O ATOM 155 OE2 GLU A 11 -5.696 6.663 -7.820 1.00 3.21 O ATOM 0 HA GLU A 11 -4.365 10.015 -4.548 1.00 10.20 H new ATOM 0 HB2 GLU A 11 -3.133 7.341 -5.349 1.00 1.02 H new ATOM 0 HB3 GLU A 11 -4.810 7.602 -4.914 1.00 1.02 H new ATOM 0 HG2 GLU A 11 -5.174 8.956 -6.914 1.00 72.12 H new ATOM 0 HG3 GLU A 11 -3.472 8.882 -7.321 1.00 72.12 H new ATOM 162 N ALA A 12 -1.916 8.894 -2.820 1.00 21.21 N ATOM 163 CA ALA A 12 -1.416 8.361 -1.556 1.00 11.43 C ATOM 164 C ALA A 12 -1.502 9.387 -0.427 1.00 12.40 C ATOM 165 O ALA A 12 -1.837 10.552 -0.644 1.00 70.24 O ATOM 166 CB ALA A 12 0.023 7.883 -1.727 1.00 12.22 C ATOM 0 H ALA A 12 -1.196 9.313 -3.409 1.00 21.21 H new ATOM 0 HA ALA A 12 -2.050 7.519 -1.278 1.00 11.43 H new ATOM 0 HB1 ALA A 12 0.390 7.487 -0.780 1.00 12.22 H new ATOM 0 HB2 ALA A 12 0.059 7.101 -2.486 1.00 12.22 H new ATOM 0 HB3 ALA A 12 0.650 8.719 -2.037 1.00 12.22 H new ATOM 172 N CYS A 13 -1.212 8.937 0.783 1.00 4.24 N ATOM 173 CA CYS A 13 -1.281 9.793 1.969 1.00 0.21 C ATOM 174 C CYS A 13 0.116 10.301 2.355 1.00 34.42 C ATOM 175 O CYS A 13 1.085 9.544 2.358 1.00 41.34 O ATOM 176 CB CYS A 13 -1.919 9.014 3.126 1.00 23.30 C ATOM 177 SG CYS A 13 -3.702 8.674 2.892 1.00 3.33 S ATOM 0 H CYS A 13 -0.924 7.978 0.976 1.00 4.24 H new ATOM 0 HA CYS A 13 -1.899 10.663 1.745 1.00 0.21 H new ATOM 0 HB2 CYS A 13 -1.391 8.068 3.250 1.00 23.30 H new ATOM 0 HB3 CYS A 13 -1.784 9.577 4.049 1.00 23.30 H new ATOM 182 N LYS A 14 0.211 11.586 2.694 1.00 53.23 N ATOM 183 CA LYS A 14 1.507 12.234 2.934 1.00 54.14 C ATOM 184 C LYS A 14 2.239 11.628 4.143 1.00 73.13 C ATOM 185 O LYS A 14 1.698 11.575 5.253 1.00 20.12 O ATOM 186 CB LYS A 14 1.318 13.746 3.132 1.00 55.03 C ATOM 187 CG LYS A 14 2.629 14.515 3.254 1.00 65.52 C ATOM 188 CD LYS A 14 2.401 16.022 3.359 1.00 54.31 C ATOM 189 CE LYS A 14 3.717 16.794 3.419 1.00 13.21 C ATOM 190 NZ LYS A 14 3.491 18.260 3.492 1.00 42.01 N ATOM 0 H LYS A 14 -0.593 12.203 2.810 1.00 53.23 H new ATOM 0 HA LYS A 14 2.127 12.060 2.054 1.00 54.14 H new ATOM 0 HB2 LYS A 14 0.749 14.145 2.292 1.00 55.03 H new ATOM 0 HB3 LYS A 14 0.723 13.915 4.029 1.00 55.03 H new ATOM 0 HG2 LYS A 14 3.172 14.168 4.133 1.00 65.52 H new ATOM 0 HG3 LYS A 14 3.256 14.303 2.388 1.00 65.52 H new ATOM 0 HD2 LYS A 14 1.820 16.362 2.502 1.00 54.31 H new ATOM 0 HD3 LYS A 14 1.812 16.239 4.250 1.00 54.31 H new ATOM 0 HE2 LYS A 14 4.289 16.470 4.288 1.00 13.21 H new ATOM 0 HE3 LYS A 14 4.316 16.561 2.538 1.00 13.21 H new ATOM 0 HZ1 LYS A 14 4.407 18.751 3.531 1.00 42.01 H new ATOM 0 HZ2 LYS A 14 2.966 18.573 2.650 1.00 42.01 H new ATOM 0 HZ3 LYS A 14 2.941 18.484 4.346 1.00 42.01 H new ATOM 204 N GLY A 15 3.466 11.158 3.913 1.00 14.01 N ATOM 205 CA GLY A 15 4.262 10.557 4.980 1.00 12.23 C ATOM 206 C GLY A 15 3.797 9.151 5.349 1.00 61.24 C ATOM 207 O GLY A 15 4.334 8.534 6.266 1.00 34.51 O ATOM 0 H GLY A 15 3.926 11.182 3.003 1.00 14.01 H new ATOM 0 HA2 GLY A 15 5.306 10.519 4.670 1.00 12.23 H new ATOM 0 HA3 GLY A 15 4.215 11.193 5.864 1.00 12.23 H new ATOM 211 N GLU A 16 2.800 8.642 4.625 1.00 64.05 N ATOM 212 CA GLU A 16 2.194 7.339 4.923 1.00 72.04 C ATOM 213 C GLU A 16 1.980 6.521 3.639 1.00 60.10 C ATOM 214 O GLU A 16 2.005 7.060 2.534 1.00 52.11 O ATOM 215 CB GLU A 16 0.871 7.539 5.680 1.00 13.42 C ATOM 216 CG GLU A 16 1.038 8.313 6.985 1.00 24.13 C ATOM 217 CD GLU A 16 -0.247 8.433 7.786 1.00 4.00 C ATOM 218 OE1 GLU A 16 -1.211 9.049 7.286 1.00 71.35 O ATOM 219 OE2 GLU A 16 -0.296 7.931 8.928 1.00 23.34 O ATOM 0 H GLU A 16 2.390 9.116 3.820 1.00 64.05 H new ATOM 0 HA GLU A 16 2.877 6.774 5.558 1.00 72.04 H new ATOM 0 HB2 GLU A 16 0.168 8.070 5.037 1.00 13.42 H new ATOM 0 HB3 GLU A 16 0.432 6.565 5.896 1.00 13.42 H new ATOM 0 HG2 GLU A 16 1.794 7.820 7.597 1.00 24.13 H new ATOM 0 HG3 GLU A 16 1.412 9.312 6.761 1.00 24.13 H new ATOM 226 N MET A 17 1.788 5.215 3.783 1.00 42.25 N ATOM 227 CA MET A 17 1.714 4.317 2.622 1.00 45.31 C ATOM 228 C MET A 17 0.274 4.123 2.113 1.00 53.13 C ATOM 229 O MET A 17 -0.689 4.184 2.882 1.00 20.31 O ATOM 230 CB MET A 17 2.324 2.961 2.976 1.00 24.15 C ATOM 231 CG MET A 17 3.776 3.041 3.425 1.00 73.00 C ATOM 232 SD MET A 17 4.451 1.428 3.856 1.00 53.43 S ATOM 233 CE MET A 17 3.250 0.890 5.069 1.00 11.41 C ATOM 0 H MET A 17 1.680 4.750 4.684 1.00 42.25 H new ATOM 0 HA MET A 17 2.280 4.786 1.817 1.00 45.31 H new ATOM 0 HB2 MET A 17 1.733 2.503 3.769 1.00 24.15 H new ATOM 0 HB3 MET A 17 2.257 2.305 2.108 1.00 24.15 H new ATOM 0 HG2 MET A 17 4.376 3.482 2.629 1.00 73.00 H new ATOM 0 HG3 MET A 17 3.851 3.705 4.286 1.00 73.00 H new ATOM 0 HE1 MET A 17 3.689 0.115 5.697 1.00 11.41 H new ATOM 0 HE2 MET A 17 2.955 1.736 5.689 1.00 11.41 H new ATOM 0 HE3 MET A 17 2.373 0.490 4.560 1.00 11.41 H new ATOM 243 N LYS A 18 0.149 3.876 0.806 1.00 52.33 N ATOM 244 CA LYS A 18 -1.152 3.671 0.150 1.00 43.24 C ATOM 245 C LYS A 18 -1.420 2.175 -0.115 1.00 24.25 C ATOM 246 O LYS A 18 -0.663 1.508 -0.824 1.00 70.53 O ATOM 247 CB LYS A 18 -1.184 4.459 -1.172 1.00 41.44 C ATOM 248 CG LYS A 18 -2.379 4.146 -2.074 1.00 62.02 C ATOM 249 CD LYS A 18 -2.211 4.752 -3.470 1.00 31.23 C ATOM 250 CE LYS A 18 -3.337 4.334 -4.413 1.00 21.44 C ATOM 251 NZ LYS A 18 -3.013 4.617 -5.840 1.00 31.13 N ATOM 0 H LYS A 18 0.944 3.812 0.171 1.00 52.33 H new ATOM 0 HA LYS A 18 -1.936 4.033 0.815 1.00 43.24 H new ATOM 0 HB2 LYS A 18 -1.188 5.525 -0.944 1.00 41.44 H new ATOM 0 HB3 LYS A 18 -0.266 4.254 -1.724 1.00 41.44 H new ATOM 0 HG2 LYS A 18 -2.498 3.066 -2.158 1.00 62.02 H new ATOM 0 HG3 LYS A 18 -3.290 4.532 -1.617 1.00 62.02 H new ATOM 0 HD2 LYS A 18 -2.187 5.839 -3.393 1.00 31.23 H new ATOM 0 HD3 LYS A 18 -1.254 4.441 -3.888 1.00 31.23 H new ATOM 0 HE2 LYS A 18 -3.533 3.269 -4.292 1.00 21.44 H new ATOM 0 HE3 LYS A 18 -4.252 4.860 -4.139 1.00 21.44 H new ATOM 0 HZ1 LYS A 18 -3.891 4.643 -6.397 1.00 31.13 H new ATOM 0 HZ2 LYS A 18 -2.530 5.536 -5.911 1.00 31.13 H new ATOM 0 HZ3 LYS A 18 -2.391 3.870 -6.210 1.00 31.13 H new ATOM 265 N CYS A 19 -2.506 1.660 0.456 1.00 25.32 N ATOM 266 CA CYS A 19 -2.891 0.250 0.293 1.00 40.42 C ATOM 267 C CYS A 19 -4.181 0.113 -0.527 1.00 35.05 C ATOM 268 O CYS A 19 -5.242 0.577 -0.110 1.00 13.22 O ATOM 269 CB CYS A 19 -3.100 -0.410 1.661 1.00 45.22 C ATOM 270 SG CYS A 19 -1.662 -0.303 2.775 1.00 5.51 S ATOM 0 H CYS A 19 -3.144 2.199 1.042 1.00 25.32 H new ATOM 0 HA CYS A 19 -2.080 -0.248 -0.239 1.00 40.42 H new ATOM 0 HB2 CYS A 19 -3.957 0.055 2.148 1.00 45.22 H new ATOM 0 HB3 CYS A 19 -3.350 -1.460 1.510 1.00 45.22 H new ATOM 275 N ILE A 20 -4.088 -0.531 -1.686 1.00 25.34 N ATOM 276 CA ILE A 20 -5.263 -0.804 -2.528 1.00 42.41 C ATOM 277 C ILE A 20 -5.292 -2.279 -2.944 1.00 75.51 C ATOM 278 O ILE A 20 -4.288 -2.969 -2.848 1.00 4.33 O ATOM 279 CB ILE A 20 -5.296 0.084 -3.803 1.00 22.32 C ATOM 280 CG1 ILE A 20 -4.073 -0.190 -4.694 1.00 52.44 C ATOM 281 CG2 ILE A 20 -5.375 1.562 -3.427 1.00 63.13 C ATOM 282 CD1 ILE A 20 -4.076 0.589 -5.995 1.00 5.32 C ATOM 0 H ILE A 20 -3.209 -0.878 -2.071 1.00 25.34 H new ATOM 0 HA ILE A 20 -6.141 -0.566 -1.927 1.00 42.41 H new ATOM 0 HB ILE A 20 -6.190 -0.171 -4.372 1.00 22.32 H new ATOM 0 HG12 ILE A 20 -3.168 0.054 -4.138 1.00 52.44 H new ATOM 0 HG13 ILE A 20 -4.031 -1.256 -4.920 1.00 52.44 H new ATOM 0 HG21 ILE A 20 -5.397 2.167 -4.333 1.00 63.13 H new ATOM 0 HG22 ILE A 20 -6.281 1.742 -2.848 1.00 63.13 H new ATOM 0 HG23 ILE A 20 -4.504 1.833 -2.831 1.00 63.13 H new ATOM 0 HD11 ILE A 20 -3.182 0.343 -6.569 1.00 5.32 H new ATOM 0 HD12 ILE A 20 -4.962 0.328 -6.573 1.00 5.32 H new ATOM 0 HD13 ILE A 20 -4.086 1.657 -5.779 1.00 5.32 H new ATOM 294 N ASN A 21 -6.444 -2.771 -3.382 1.00 32.22 N ATOM 295 CA ASN A 21 -6.555 -4.171 -3.816 1.00 53.00 C ATOM 296 C ASN A 21 -7.118 -4.291 -5.239 1.00 34.02 C ATOM 297 O ASN A 21 -7.611 -3.321 -5.812 1.00 54.14 O ATOM 298 CB ASN A 21 -7.426 -4.974 -2.838 1.00 2.22 C ATOM 299 CG ASN A 21 -8.815 -4.388 -2.643 1.00 12.33 C ATOM 300 OD1 ASN A 21 -9.337 -3.686 -3.500 1.00 22.35 O ATOM 301 ND2 ASN A 21 -9.441 -4.702 -1.526 1.00 34.25 N ATOM 0 H ASN A 21 -7.309 -2.235 -3.448 1.00 32.22 H new ATOM 0 HA ASN A 21 -5.546 -4.584 -3.822 1.00 53.00 H new ATOM 0 HB2 ASN A 21 -7.520 -5.997 -3.203 1.00 2.22 H new ATOM 0 HB3 ASN A 21 -6.923 -5.025 -1.873 1.00 2.22 H new ATOM 0 HD21 ASN A 21 -10.386 -4.358 -1.357 1.00 34.25 H new ATOM 0 HD22 ASN A 21 -8.980 -5.289 -0.831 1.00 34.25 H new ATOM 308 N HIS A 22 -7.056 -5.502 -5.792 1.00 44.31 N ATOM 309 CA HIS A 22 -7.621 -5.783 -7.119 1.00 70.42 C ATOM 310 C HIS A 22 -9.147 -5.551 -7.159 1.00 74.52 C ATOM 311 O HIS A 22 -9.743 -5.492 -8.232 1.00 51.15 O ATOM 312 CB HIS A 22 -7.289 -7.221 -7.544 1.00 72.02 C ATOM 313 CG HIS A 22 -5.864 -7.421 -7.980 1.00 51.02 C ATOM 314 ND1 HIS A 22 -4.802 -7.538 -7.105 1.00 23.42 N ATOM 315 CD2 HIS A 22 -5.329 -7.533 -9.221 1.00 63.13 C ATOM 316 CE1 HIS A 22 -3.687 -7.718 -7.786 1.00 54.03 C ATOM 317 NE2 HIS A 22 -3.978 -7.716 -9.067 1.00 24.13 N ATOM 0 H HIS A 22 -6.620 -6.308 -5.344 1.00 44.31 H new ATOM 0 HA HIS A 22 -7.167 -5.086 -7.823 1.00 70.42 H new ATOM 0 HB2 HIS A 22 -7.500 -7.892 -6.711 1.00 72.02 H new ATOM 0 HB3 HIS A 22 -7.951 -7.509 -8.361 1.00 72.02 H new ATOM 0 HD1 HIS A 22 -4.870 -7.492 -6.088 1.00 23.42 H new ATOM 0 HD2 HIS A 22 -5.866 -7.487 -10.157 1.00 63.13 H new ATOM 0 HE1 HIS A 22 -2.702 -7.845 -7.362 1.00 54.03 H new ATOM 326 N TYR A 23 -9.770 -5.418 -5.985 1.00 54.21 N ATOM 327 CA TYR A 23 -11.205 -5.110 -5.895 1.00 75.13 C ATOM 328 C TYR A 23 -11.485 -3.621 -6.167 1.00 4.32 C ATOM 329 O TYR A 23 -12.592 -3.250 -6.564 1.00 2.32 O ATOM 330 CB TYR A 23 -11.754 -5.502 -4.514 1.00 44.12 C ATOM 331 CG TYR A 23 -11.889 -6.999 -4.317 1.00 52.13 C ATOM 332 CD1 TYR A 23 -10.772 -7.823 -4.315 1.00 52.44 C ATOM 333 CD2 TYR A 23 -13.137 -7.588 -4.141 1.00 41.21 C ATOM 334 CE1 TYR A 23 -10.891 -9.187 -4.143 1.00 14.12 C ATOM 335 CE2 TYR A 23 -13.262 -8.951 -3.967 1.00 63.20 C ATOM 336 CZ TYR A 23 -12.139 -9.749 -3.969 1.00 31.20 C ATOM 337 OH TYR A 23 -12.265 -11.110 -3.794 1.00 60.04 O ATOM 0 H TYR A 23 -9.306 -5.518 -5.082 1.00 54.21 H new ATOM 0 HA TYR A 23 -11.713 -5.694 -6.663 1.00 75.13 H new ATOM 0 HB2 TYR A 23 -11.096 -5.100 -3.743 1.00 44.12 H new ATOM 0 HB3 TYR A 23 -12.730 -5.036 -4.375 1.00 44.12 H new ATOM 0 HD1 TYR A 23 -9.792 -7.389 -4.450 1.00 52.44 H new ATOM 0 HD2 TYR A 23 -14.022 -6.969 -4.141 1.00 41.21 H new ATOM 0 HE1 TYR A 23 -10.010 -9.812 -4.145 1.00 14.12 H new ATOM 0 HE2 TYR A 23 -14.238 -9.392 -3.829 1.00 63.20 H new ATOM 0 HH TYR A 23 -13.211 -11.340 -3.685 1.00 60.04 H new ATOM 347 N GLY A 24 -10.479 -2.772 -5.937 1.00 52.20 N ATOM 348 CA GLY A 24 -10.615 -1.335 -6.189 1.00 44.33 C ATOM 349 C GLY A 24 -10.743 -0.495 -4.918 1.00 20.35 C ATOM 350 O GLY A 24 -11.055 0.696 -4.985 1.00 40.03 O ATOM 0 H GLY A 24 -9.566 -3.053 -5.579 1.00 52.20 H new ATOM 0 HA2 GLY A 24 -9.749 -0.991 -6.755 1.00 44.33 H new ATOM 0 HA3 GLY A 24 -11.492 -1.167 -6.814 1.00 44.33 H new ATOM 354 N GLY A 25 -10.493 -1.108 -3.762 1.00 34.52 N ATOM 355 CA GLY A 25 -10.584 -0.393 -2.488 1.00 15.21 C ATOM 356 C GLY A 25 -9.358 0.467 -2.180 1.00 12.24 C ATOM 357 O GLY A 25 -8.276 0.225 -2.713 1.00 31.50 O ATOM 0 H GLY A 25 -10.228 -2.090 -3.680 1.00 34.52 H new ATOM 0 HA2 GLY A 25 -11.469 0.242 -2.500 1.00 15.21 H new ATOM 0 HA3 GLY A 25 -10.721 -1.116 -1.684 1.00 15.21 H new ATOM 361 N TYR A 26 -9.526 1.460 -1.301 1.00 51.55 N ATOM 362 CA TYR A 26 -8.440 2.395 -0.954 1.00 2.24 C ATOM 363 C TYR A 26 -8.271 2.551 0.570 1.00 30.41 C ATOM 364 O TYR A 26 -9.224 2.858 1.285 1.00 61.35 O ATOM 365 CB TYR A 26 -8.701 3.772 -1.590 1.00 32.00 C ATOM 366 CG TYR A 26 -7.722 4.851 -1.144 1.00 45.33 C ATOM 367 CD1 TYR A 26 -6.427 4.904 -1.652 1.00 22.03 C ATOM 368 CD2 TYR A 26 -8.092 5.808 -0.201 1.00 65.43 C ATOM 369 CE1 TYR A 26 -5.537 5.879 -1.237 1.00 4.23 C ATOM 370 CE2 TYR A 26 -7.208 6.782 0.217 1.00 1.03 C ATOM 371 CZ TYR A 26 -5.932 6.815 -0.301 1.00 21.14 C ATOM 372 OH TYR A 26 -5.050 7.789 0.117 1.00 71.20 O ATOM 0 H TYR A 26 -10.404 1.641 -0.814 1.00 51.55 H new ATOM 0 HA TYR A 26 -7.515 1.975 -1.349 1.00 2.24 H new ATOM 0 HB2 TYR A 26 -8.652 3.676 -2.675 1.00 32.00 H new ATOM 0 HB3 TYR A 26 -9.714 4.089 -1.344 1.00 32.00 H new ATOM 0 HD1 TYR A 26 -6.112 4.173 -2.382 1.00 22.03 H new ATOM 0 HD2 TYR A 26 -9.090 5.787 0.211 1.00 65.43 H new ATOM 0 HE1 TYR A 26 -4.537 5.908 -1.644 1.00 4.23 H new ATOM 0 HE2 TYR A 26 -7.516 7.516 0.948 1.00 1.03 H new ATOM 0 HH TYR A 26 -4.863 7.673 1.072 1.00 71.20 H new ATOM 382 N LEU A 27 -7.042 2.347 1.050 1.00 31.22 N ATOM 383 CA LEU A 27 -6.694 2.543 2.468 1.00 42.53 C ATOM 384 C LEU A 27 -5.305 3.194 2.604 1.00 73.02 C ATOM 385 O LEU A 27 -4.491 3.132 1.686 1.00 70.31 O ATOM 386 CB LEU A 27 -6.695 1.201 3.226 1.00 43.13 C ATOM 387 CG LEU A 27 -8.062 0.503 3.368 1.00 43.44 C ATOM 388 CD1 LEU A 27 -7.907 -0.851 4.062 1.00 51.22 C ATOM 389 CD2 LEU A 27 -9.045 1.390 4.131 1.00 60.15 C ATOM 0 H LEU A 27 -6.259 2.042 0.472 1.00 31.22 H new ATOM 0 HA LEU A 27 -7.447 3.201 2.901 1.00 42.53 H new ATOM 0 HB2 LEU A 27 -6.013 0.519 2.718 1.00 43.13 H new ATOM 0 HB3 LEU A 27 -6.291 1.370 4.224 1.00 43.13 H new ATOM 0 HG LEU A 27 -8.462 0.331 2.369 1.00 43.44 H new ATOM 0 HD11 LEU A 27 -8.883 -1.327 4.152 1.00 51.22 H new ATOM 0 HD12 LEU A 27 -7.246 -1.488 3.474 1.00 51.22 H new ATOM 0 HD13 LEU A 27 -7.481 -0.704 5.055 1.00 51.22 H new ATOM 0 HD21 LEU A 27 -10.003 0.878 4.220 1.00 60.15 H new ATOM 0 HD22 LEU A 27 -8.651 1.598 5.126 1.00 60.15 H new ATOM 0 HD23 LEU A 27 -9.183 2.327 3.592 1.00 60.15 H new ATOM 401 N CYS A 28 -5.044 3.827 3.748 1.00 20.51 N ATOM 402 CA CYS A 28 -3.701 4.352 4.057 1.00 44.03 C ATOM 403 C CYS A 28 -3.194 3.813 5.396 1.00 14.14 C ATOM 404 O CYS A 28 -3.950 3.714 6.363 1.00 55.03 O ATOM 405 CB CYS A 28 -3.685 5.887 4.094 1.00 4.12 C ATOM 406 SG CYS A 28 -3.783 6.691 2.462 1.00 42.23 S ATOM 0 H CYS A 28 -5.738 3.991 4.478 1.00 20.51 H new ATOM 0 HA CYS A 28 -3.042 4.014 3.257 1.00 44.03 H new ATOM 0 HB2 CYS A 28 -4.521 6.231 4.704 1.00 4.12 H new ATOM 0 HB3 CYS A 28 -2.772 6.215 4.591 1.00 4.12 H new ATOM 411 N LEU A 29 -1.910 3.469 5.452 1.00 42.53 N ATOM 412 CA LEU A 29 -1.296 2.961 6.685 1.00 73.14 C ATOM 413 C LEU A 29 -0.233 3.925 7.229 1.00 65.24 C ATOM 414 O LEU A 29 0.534 4.512 6.461 1.00 10.43 O ATOM 415 CB LEU A 29 -0.654 1.587 6.449 1.00 51.33 C ATOM 416 CG LEU A 29 -1.614 0.465 6.027 1.00 53.25 C ATOM 417 CD1 LEU A 29 -0.863 -0.855 5.903 1.00 31.44 C ATOM 418 CD2 LEU A 29 -2.771 0.340 7.015 1.00 52.43 C ATOM 0 H LEU A 29 -1.271 3.531 4.660 1.00 42.53 H new ATOM 0 HA LEU A 29 -2.094 2.870 7.422 1.00 73.14 H new ATOM 0 HB2 LEU A 29 0.112 1.692 5.681 1.00 51.33 H new ATOM 0 HB3 LEU A 29 -0.148 1.281 7.365 1.00 51.33 H new ATOM 0 HG LEU A 29 -2.032 0.717 5.052 1.00 53.25 H new ATOM 0 HD11 LEU A 29 -1.556 -1.641 5.603 1.00 31.44 H new ATOM 0 HD12 LEU A 29 -0.078 -0.758 5.153 1.00 31.44 H new ATOM 0 HD13 LEU A 29 -0.417 -1.112 6.864 1.00 31.44 H new ATOM 0 HD21 LEU A 29 -3.438 -0.461 6.695 1.00 52.43 H new ATOM 0 HD22 LEU A 29 -2.380 0.112 8.007 1.00 52.43 H new ATOM 0 HD23 LEU A 29 -3.323 1.279 7.050 1.00 52.43 H new ATOM 430 N PRO A 30 -0.169 4.091 8.567 1.00 24.20 N ATOM 431 CA PRO A 30 0.860 4.924 9.214 1.00 21.43 C ATOM 432 C PRO A 30 2.282 4.412 8.934 1.00 31.13 C ATOM 433 O PRO A 30 2.508 3.204 8.828 1.00 30.24 O ATOM 434 CB PRO A 30 0.519 4.820 10.712 1.00 0.30 C ATOM 435 CG PRO A 30 -0.308 3.585 10.837 1.00 21.42 C ATOM 436 CD PRO A 30 -1.081 3.480 9.552 1.00 61.05 C ATOM 0 HA PRO A 30 0.854 5.948 8.841 1.00 21.43 H new ATOM 0 HB2 PRO A 30 1.422 4.753 11.318 1.00 0.30 H new ATOM 0 HB3 PRO A 30 -0.029 5.698 11.053 1.00 0.30 H new ATOM 0 HG2 PRO A 30 0.320 2.707 10.989 1.00 21.42 H new ATOM 0 HG3 PRO A 30 -0.979 3.649 11.693 1.00 21.42 H new ATOM 0 HD2 PRO A 30 -1.310 2.444 9.302 1.00 61.05 H new ATOM 0 HD3 PRO A 30 -2.031 4.012 9.607 1.00 61.05 H new ATOM 444 N ARG A 31 3.244 5.331 8.848 1.00 14.34 N ATOM 445 CA ARG A 31 4.620 4.980 8.464 1.00 61.14 C ATOM 446 C ARG A 31 5.314 4.122 9.542 1.00 70.51 C ATOM 447 O ARG A 31 6.461 3.705 9.381 1.00 74.42 O ATOM 448 CB ARG A 31 5.426 6.260 8.194 1.00 15.11 C ATOM 449 CG ARG A 31 6.772 6.013 7.525 1.00 32.23 C ATOM 450 CD ARG A 31 7.526 7.311 7.262 1.00 62.14 C ATOM 451 NE ARG A 31 8.694 7.097 6.410 1.00 51.13 N ATOM 452 CZ ARG A 31 9.579 8.014 6.121 1.00 73.31 C ATOM 453 NH1 ARG A 31 9.535 9.181 6.681 1.00 44.13 N ATOM 454 NH2 ARG A 31 10.534 7.748 5.292 1.00 23.41 N ATOM 0 H ARG A 31 3.101 6.323 9.038 1.00 14.34 H new ATOM 0 HA ARG A 31 4.575 4.382 7.554 1.00 61.14 H new ATOM 0 HB2 ARG A 31 4.834 6.924 7.563 1.00 15.11 H new ATOM 0 HB3 ARG A 31 5.591 6.780 9.138 1.00 15.11 H new ATOM 0 HG2 ARG A 31 7.377 5.364 8.158 1.00 32.23 H new ATOM 0 HG3 ARG A 31 6.617 5.486 6.583 1.00 32.23 H new ATOM 0 HD2 ARG A 31 6.858 8.030 6.789 1.00 62.14 H new ATOM 0 HD3 ARG A 31 7.842 7.746 8.210 1.00 62.14 H new ATOM 0 HE ARG A 31 8.828 6.167 6.013 1.00 51.13 H new ATOM 0 HH11 ARG A 31 8.802 9.395 7.358 1.00 44.13 H new ATOM 0 HH12 ARG A 31 10.233 9.886 6.445 1.00 44.13 H new ATOM 0 HH21 ARG A 31 10.596 6.824 4.865 1.00 23.41 H new ATOM 0 HH22 ARG A 31 11.226 8.462 5.065 1.00 23.41 H new ATOM 468 N SER A 32 4.608 3.864 10.645 1.00 52.11 N ATOM 469 CA SER A 32 5.087 2.935 11.680 1.00 33.33 C ATOM 470 C SER A 32 5.372 1.545 11.082 1.00 2.33 C ATOM 471 O SER A 32 6.175 0.777 11.615 1.00 73.40 O ATOM 472 CB SER A 32 4.058 2.817 12.811 1.00 2.03 C ATOM 473 OG SER A 32 3.813 4.079 13.421 1.00 12.52 O ATOM 0 H SER A 32 3.701 4.284 10.848 1.00 52.11 H new ATOM 0 HA SER A 32 6.017 3.334 12.086 1.00 33.33 H new ATOM 0 HB2 SER A 32 3.125 2.414 12.416 1.00 2.03 H new ATOM 0 HB3 SER A 32 4.418 2.112 13.561 1.00 2.03 H new ATOM 0 HG SER A 32 3.152 3.974 14.137 1.00 12.52 H new ATOM 479 N ALA A 33 4.694 1.229 9.978 1.00 61.22 N ATOM 480 CA ALA A 33 4.997 0.030 9.190 1.00 14.51 C ATOM 481 C ALA A 33 6.059 0.356 8.127 1.00 15.41 C ATOM 482 O ALA A 33 5.888 1.285 7.335 1.00 74.42 O ATOM 483 CB ALA A 33 3.725 -0.508 8.538 1.00 5.33 C ATOM 0 H ALA A 33 3.927 1.789 9.606 1.00 61.22 H new ATOM 0 HA ALA A 33 5.394 -0.741 9.851 1.00 14.51 H new ATOM 0 HB1 ALA A 33 3.963 -1.398 7.956 1.00 5.33 H new ATOM 0 HB2 ALA A 33 3.000 -0.763 9.311 1.00 5.33 H new ATOM 0 HB3 ALA A 33 3.303 0.253 7.881 1.00 5.33 H new ATOM 753 N HIS A 53 7.678 -7.095 -2.371 1.00 44.41 N ATOM 754 CA HIS A 53 7.259 -6.051 -1.430 1.00 72.20 C ATOM 755 C HIS A 53 7.042 -6.652 -0.030 1.00 0.12 C ATOM 756 O HIS A 53 6.740 -7.839 0.102 1.00 30.34 O ATOM 757 CB HIS A 53 5.958 -5.373 -1.902 1.00 24.43 C ATOM 758 CG HIS A 53 6.092 -4.562 -3.156 1.00 45.14 C ATOM 759 ND1 HIS A 53 5.878 -5.074 -4.414 1.00 63.22 N ATOM 760 CD2 HIS A 53 6.396 -3.255 -3.333 1.00 33.53 C ATOM 761 CE1 HIS A 53 6.052 -4.124 -5.310 1.00 20.24 C ATOM 762 NE2 HIS A 53 6.363 -3.008 -4.683 1.00 4.43 N ATOM 0 HA HIS A 53 8.050 -5.302 -1.387 1.00 72.20 H new ATOM 0 HB2 HIS A 53 5.202 -6.141 -2.062 1.00 24.43 H new ATOM 0 HB3 HIS A 53 5.592 -4.726 -1.105 1.00 24.43 H new ATOM 0 HD2 HIS A 53 6.622 -2.539 -2.556 1.00 33.53 H new ATOM 0 HE1 HIS A 53 5.956 -4.241 -6.379 1.00 20.24 H new ATOM 0 HE2 HIS A 53 6.549 -2.109 -5.127 1.00 4.43 H new ATOM 771 N PRO A 54 7.199 -5.844 1.038 1.00 22.04 N ATOM 772 CA PRO A 54 6.905 -6.282 2.416 1.00 70.53 C ATOM 773 C PRO A 54 5.430 -6.670 2.612 1.00 54.33 C ATOM 774 O PRO A 54 5.097 -7.488 3.474 1.00 73.45 O ATOM 775 CB PRO A 54 7.252 -5.051 3.273 1.00 73.25 C ATOM 776 CG PRO A 54 7.224 -3.902 2.321 1.00 55.20 C ATOM 777 CD PRO A 54 7.696 -4.453 1.004 1.00 71.11 C ATOM 0 HA PRO A 54 7.471 -7.175 2.680 1.00 70.53 H new ATOM 0 HB2 PRO A 54 6.531 -4.914 4.079 1.00 73.25 H new ATOM 0 HB3 PRO A 54 8.233 -5.156 3.737 1.00 73.25 H new ATOM 0 HG2 PRO A 54 6.219 -3.489 2.235 1.00 55.20 H new ATOM 0 HG3 PRO A 54 7.872 -3.095 2.662 1.00 55.20 H new ATOM 0 HD2 PRO A 54 7.285 -3.897 0.162 1.00 71.11 H new ATOM 0 HD3 PRO A 54 8.782 -4.413 0.914 1.00 71.11 H new ATOM 785 N ASN A 55 4.557 -6.062 1.806 1.00 3.11 N ATOM 786 CA ASN A 55 3.102 -6.207 1.954 1.00 14.40 C ATOM 787 C ASN A 55 2.644 -5.909 3.394 1.00 63.35 C ATOM 788 O ASN A 55 2.096 -6.771 4.086 1.00 33.43 O ATOM 789 CB ASN A 55 2.634 -7.592 1.485 1.00 12.05 C ATOM 790 CG ASN A 55 2.777 -7.756 -0.017 1.00 23.14 C ATOM 791 OD1 ASN A 55 3.663 -7.176 -0.635 1.00 51.44 O ATOM 792 ND2 ASN A 55 1.896 -8.522 -0.626 1.00 64.01 N ATOM 0 H ASN A 55 4.835 -5.456 1.034 1.00 3.11 H new ATOM 0 HA ASN A 55 2.630 -5.465 1.310 1.00 14.40 H new ATOM 0 HB2 ASN A 55 3.215 -8.363 1.992 1.00 12.05 H new ATOM 0 HB3 ASN A 55 1.592 -7.739 1.769 1.00 12.05 H new ATOM 0 HD21 ASN A 55 1.940 -8.645 -1.638 1.00 64.01 H new ATOM 0 HD22 ASN A 55 1.170 -8.992 -0.086 1.00 64.01 H new ATOM 799 N PRO A 56 2.879 -4.664 3.857 1.00 61.23 N ATOM 800 CA PRO A 56 2.515 -4.220 5.217 1.00 51.02 C ATOM 801 C PRO A 56 0.998 -4.123 5.419 1.00 2.21 C ATOM 802 O PRO A 56 0.511 -4.046 6.545 1.00 24.33 O ATOM 803 CB PRO A 56 3.169 -2.837 5.325 1.00 51.13 C ATOM 804 CG PRO A 56 3.248 -2.353 3.919 1.00 53.01 C ATOM 805 CD PRO A 56 3.510 -3.572 3.080 1.00 22.22 C ATOM 0 HA PRO A 56 2.850 -4.924 5.979 1.00 51.02 H new ATOM 0 HB2 PRO A 56 2.575 -2.164 5.944 1.00 51.13 H new ATOM 0 HB3 PRO A 56 4.158 -2.900 5.780 1.00 51.13 H new ATOM 0 HG2 PRO A 56 2.320 -1.865 3.621 1.00 53.01 H new ATOM 0 HG3 PRO A 56 4.046 -1.619 3.802 1.00 53.01 H new ATOM 0 HD2 PRO A 56 3.070 -3.479 2.087 1.00 22.22 H new ATOM 0 HD3 PRO A 56 4.578 -3.742 2.941 1.00 22.22 H new ATOM 813 N CYS A 57 0.258 -4.124 4.313 1.00 14.14 N ATOM 814 CA CYS A 57 -1.191 -3.932 4.353 1.00 75.24 C ATOM 815 C CYS A 57 -1.900 -5.267 4.606 1.00 52.42 C ATOM 816 O CYS A 57 -1.538 -6.289 4.017 1.00 34.24 O ATOM 817 CB CYS A 57 -1.673 -3.339 3.022 1.00 53.51 C ATOM 818 SG CYS A 57 -0.612 -1.995 2.382 1.00 73.25 S ATOM 0 H CYS A 57 0.638 -4.256 3.376 1.00 14.14 H new ATOM 0 HA CYS A 57 -1.430 -3.246 5.166 1.00 75.24 H new ATOM 0 HB2 CYS A 57 -1.723 -4.134 2.278 1.00 53.51 H new ATOM 0 HB3 CYS A 57 -2.686 -2.959 3.151 1.00 53.51 H new ATOM 823 N PRO A 58 -2.899 -5.285 5.509 1.00 5.21 N ATOM 824 CA PRO A 58 -3.638 -6.512 5.854 1.00 64.03 C ATOM 825 C PRO A 58 -4.141 -7.278 4.616 1.00 42.54 C ATOM 826 O PRO A 58 -4.773 -6.685 3.737 1.00 75.02 O ATOM 827 CB PRO A 58 -4.819 -5.986 6.681 1.00 42.34 C ATOM 828 CG PRO A 58 -4.313 -4.724 7.292 1.00 11.44 C ATOM 829 CD PRO A 58 -3.384 -4.115 6.272 1.00 72.01 C ATOM 0 HA PRO A 58 -3.009 -7.229 6.382 1.00 64.03 H new ATOM 0 HB2 PRO A 58 -5.692 -5.802 6.054 1.00 42.34 H new ATOM 0 HB3 PRO A 58 -5.120 -6.704 7.444 1.00 42.34 H new ATOM 0 HG2 PRO A 58 -5.134 -4.047 7.526 1.00 11.44 H new ATOM 0 HG3 PRO A 58 -3.789 -4.925 8.227 1.00 11.44 H new ATOM 0 HD2 PRO A 58 -3.903 -3.404 5.630 1.00 72.01 H new ATOM 0 HD3 PRO A 58 -2.564 -3.576 6.746 1.00 72.01 H new ATOM 837 N PRO A 59 -3.857 -8.603 4.526 1.00 22.35 N ATOM 838 CA PRO A 59 -4.301 -9.443 3.398 1.00 65.12 C ATOM 839 C PRO A 59 -5.741 -9.134 2.954 1.00 43.34 C ATOM 840 O PRO A 59 -6.669 -9.107 3.768 1.00 12.14 O ATOM 841 CB PRO A 59 -4.184 -10.855 3.973 1.00 22.42 C ATOM 842 CG PRO A 59 -3.021 -10.769 4.901 1.00 21.21 C ATOM 843 CD PRO A 59 -3.071 -9.385 5.507 1.00 64.45 C ATOM 0 HA PRO A 59 -3.710 -9.281 2.496 1.00 65.12 H new ATOM 0 HB2 PRO A 59 -5.093 -11.149 4.498 1.00 22.42 H new ATOM 0 HB3 PRO A 59 -4.016 -11.593 3.189 1.00 22.42 H new ATOM 0 HG2 PRO A 59 -3.081 -11.535 5.674 1.00 21.21 H new ATOM 0 HG3 PRO A 59 -2.084 -10.927 4.367 1.00 21.21 H new ATOM 0 HD2 PRO A 59 -3.548 -9.394 6.487 1.00 64.45 H new ATOM 0 HD3 PRO A 59 -2.072 -8.970 5.642 1.00 64.45 H new ATOM 851 N GLY A 60 -5.912 -8.914 1.656 1.00 31.13 N ATOM 852 CA GLY A 60 -7.151 -8.350 1.134 1.00 50.43 C ATOM 853 C GLY A 60 -6.896 -6.974 0.530 1.00 72.05 C ATOM 854 O GLY A 60 -7.622 -6.519 -0.349 1.00 2.54 O ATOM 0 H GLY A 60 -5.209 -9.117 0.946 1.00 31.13 H new ATOM 0 HA2 GLY A 60 -7.570 -9.014 0.378 1.00 50.43 H new ATOM 0 HA3 GLY A 60 -7.888 -8.272 1.934 1.00 50.43 H new ATOM 858 N TYR A 61 -5.851 -6.314 1.035 1.00 10.43 N ATOM 859 CA TYR A 61 -5.318 -5.077 0.450 1.00 73.20 C ATOM 860 C TYR A 61 -3.792 -5.181 0.286 1.00 44.51 C ATOM 861 O TYR A 61 -3.101 -5.755 1.130 1.00 44.54 O ATOM 862 CB TYR A 61 -5.676 -3.852 1.311 1.00 75.23 C ATOM 863 CG TYR A 61 -7.145 -3.469 1.251 1.00 50.14 C ATOM 864 CD1 TYR A 61 -8.091 -4.099 2.055 1.00 44.22 C ATOM 865 CD2 TYR A 61 -7.584 -2.474 0.384 1.00 24.42 C ATOM 866 CE1 TYR A 61 -9.428 -3.749 1.993 1.00 2.32 C ATOM 867 CE2 TYR A 61 -8.917 -2.121 0.318 1.00 3.21 C ATOM 868 CZ TYR A 61 -9.834 -2.759 1.122 1.00 51.10 C ATOM 869 OH TYR A 61 -11.163 -2.405 1.055 1.00 74.42 O ATOM 0 H TYR A 61 -5.347 -6.623 1.866 1.00 10.43 H new ATOM 0 HA TYR A 61 -5.775 -4.945 -0.531 1.00 73.20 H new ATOM 0 HB2 TYR A 61 -5.405 -4.056 2.347 1.00 75.23 H new ATOM 0 HB3 TYR A 61 -5.075 -3.003 0.986 1.00 75.23 H new ATOM 0 HD1 TYR A 61 -7.776 -4.874 2.738 1.00 44.22 H new ATOM 0 HD2 TYR A 61 -6.869 -1.969 -0.249 1.00 24.42 H new ATOM 0 HE1 TYR A 61 -10.150 -4.248 2.623 1.00 2.32 H new ATOM 0 HE2 TYR A 61 -9.239 -1.347 -0.362 1.00 3.21 H new ATOM 0 HH TYR A 61 -11.279 -1.692 0.393 1.00 74.42 H new ATOM 879 N GLU A 62 -3.269 -4.622 -0.799 1.00 50.33 N ATOM 880 CA GLU A 62 -1.842 -4.739 -1.129 1.00 72.24 C ATOM 881 C GLU A 62 -1.189 -3.356 -1.336 1.00 44.42 C ATOM 882 O GLU A 62 -1.871 -2.382 -1.670 1.00 63.10 O ATOM 883 CB GLU A 62 -1.691 -5.633 -2.375 1.00 1.14 C ATOM 884 CG GLU A 62 -2.456 -5.133 -3.599 1.00 55.30 C ATOM 885 CD GLU A 62 -2.542 -6.160 -4.719 1.00 24.11 C ATOM 886 OE1 GLU A 62 -1.614 -6.226 -5.556 1.00 44.42 O ATOM 887 OE2 GLU A 62 -3.554 -6.901 -4.770 1.00 32.02 O ATOM 0 H GLU A 62 -3.810 -4.079 -1.472 1.00 50.33 H new ATOM 0 HA GLU A 62 -1.317 -5.200 -0.292 1.00 72.24 H new ATOM 0 HB2 GLU A 62 -0.633 -5.710 -2.628 1.00 1.14 H new ATOM 0 HB3 GLU A 62 -2.034 -6.638 -2.131 1.00 1.14 H new ATOM 0 HG2 GLU A 62 -3.464 -4.850 -3.297 1.00 55.30 H new ATOM 0 HG3 GLU A 62 -1.972 -4.233 -3.978 1.00 55.30 H new ATOM 894 N PRO A 63 0.140 -3.242 -1.113 1.00 22.21 N ATOM 895 CA PRO A 63 0.855 -1.956 -1.228 1.00 32.32 C ATOM 896 C PRO A 63 0.969 -1.457 -2.680 1.00 32.32 C ATOM 897 O PRO A 63 1.377 -2.199 -3.576 1.00 31.22 O ATOM 898 CB PRO A 63 2.243 -2.274 -0.649 1.00 25.43 C ATOM 899 CG PRO A 63 2.421 -3.736 -0.883 1.00 23.04 C ATOM 900 CD PRO A 63 1.050 -4.346 -0.735 1.00 43.15 C ATOM 0 HA PRO A 63 0.331 -1.154 -0.708 1.00 32.32 H new ATOM 0 HB2 PRO A 63 3.022 -1.695 -1.145 1.00 25.43 H new ATOM 0 HB3 PRO A 63 2.295 -2.033 0.413 1.00 25.43 H new ATOM 0 HG2 PRO A 63 2.828 -3.926 -1.876 1.00 23.04 H new ATOM 0 HG3 PRO A 63 3.119 -4.165 -0.164 1.00 23.04 H new ATOM 0 HD2 PRO A 63 0.923 -5.212 -1.385 1.00 43.15 H new ATOM 0 HD3 PRO A 63 0.869 -4.684 0.285 1.00 43.15 H new ATOM 908 N ASP A 64 0.619 -0.190 -2.899 1.00 2.11 N ATOM 909 CA ASP A 64 0.649 0.404 -4.243 1.00 71.34 C ATOM 910 C ASP A 64 1.863 1.328 -4.427 1.00 31.01 C ATOM 911 O ASP A 64 2.204 2.112 -3.534 1.00 70.15 O ATOM 912 CB ASP A 64 -0.646 1.186 -4.500 1.00 52.13 C ATOM 913 CG ASP A 64 -0.677 1.841 -5.875 1.00 24.34 C ATOM 914 OD1 ASP A 64 -0.655 1.109 -6.885 1.00 65.42 O ATOM 915 OD2 ASP A 64 -0.736 3.088 -5.945 1.00 35.15 O ATOM 0 H ASP A 64 0.311 0.448 -2.165 1.00 2.11 H new ATOM 0 HA ASP A 64 0.734 -0.409 -4.964 1.00 71.34 H new ATOM 0 HB2 ASP A 64 -1.497 0.512 -4.404 1.00 52.13 H new ATOM 0 HB3 ASP A 64 -0.760 1.953 -3.734 1.00 52.13 H new ATOM 920 N ASP A 65 2.509 1.234 -5.590 1.00 3.53 N ATOM 921 CA ASP A 65 3.643 2.101 -5.911 1.00 14.22 C ATOM 922 C ASP A 65 3.255 3.142 -6.978 1.00 11.02 C ATOM 923 O ASP A 65 3.098 2.815 -8.159 1.00 4.35 O ATOM 924 CB ASP A 65 4.806 1.256 -6.441 1.00 1.41 C ATOM 925 CG ASP A 65 5.125 0.064 -5.558 1.00 43.22 C ATOM 926 OD1 ASP A 65 5.661 0.259 -4.449 1.00 41.33 O ATOM 927 OD2 ASP A 65 4.850 -1.081 -5.977 1.00 33.24 O ATOM 0 H ASP A 65 2.267 0.568 -6.324 1.00 3.53 H new ATOM 0 HA ASP A 65 3.941 2.621 -5.001 1.00 14.22 H new ATOM 0 HB2 ASP A 65 4.564 0.904 -7.444 1.00 1.41 H new ATOM 0 HB3 ASP A 65 5.693 1.883 -6.529 1.00 1.41 H new