USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 -168:sc= -0.708 (180deg=-1.13) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 1.18 (180deg=1.1) USER MOD Single : A 21 ASN : amide:sc= -0.623 K(o=-0.62,f=-9.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -89:sc= 2.18 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.128 K(o=-0.13,f=-0.97) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0.0036) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.187 10.025 -5.613 1.00 34.42 N ATOM 148 CA GLU A 11 -4.041 8.922 -5.136 1.00 54.33 C ATOM 149 C GLU A 11 -3.367 8.131 -3.999 1.00 72.31 C ATOM 150 O GLU A 11 -3.858 7.083 -3.591 1.00 24.50 O ATOM 151 CB GLU A 11 -4.397 7.966 -6.288 1.00 24.22 C ATOM 152 CG GLU A 11 -5.223 8.605 -7.402 1.00 64.14 C ATOM 153 CD GLU A 11 -5.685 7.591 -8.438 1.00 41.33 C ATOM 154 OE1 GLU A 11 -4.892 7.240 -9.336 1.00 4.43 O ATOM 155 OE2 GLU A 11 -6.843 7.131 -8.355 1.00 31.14 O ATOM 0 HA GLU A 11 -4.955 9.372 -4.747 1.00 54.33 H new ATOM 0 HB2 GLU A 11 -3.475 7.572 -6.716 1.00 24.22 H new ATOM 0 HB3 GLU A 11 -4.949 7.118 -5.883 1.00 24.22 H new ATOM 0 HG2 GLU A 11 -6.093 9.099 -6.968 1.00 64.14 H new ATOM 0 HG3 GLU A 11 -4.630 9.377 -7.893 1.00 64.14 H new ATOM 162 N ALA A 12 -2.218 8.615 -3.525 1.00 1.50 N ATOM 163 CA ALA A 12 -1.474 7.951 -2.442 1.00 51.12 C ATOM 164 C ALA A 12 -1.300 8.872 -1.222 1.00 71.54 C ATOM 165 O ALA A 12 -1.581 10.070 -1.286 1.00 40.43 O ATOM 166 CB ALA A 12 -0.112 7.485 -2.955 1.00 11.24 C ATOM 0 H ALA A 12 -1.777 9.467 -3.872 1.00 1.50 H new ATOM 0 HA ALA A 12 -2.053 7.086 -2.119 1.00 51.12 H new ATOM 0 HB1 ALA A 12 0.432 6.995 -2.148 1.00 11.24 H new ATOM 0 HB2 ALA A 12 -0.253 6.783 -3.776 1.00 11.24 H new ATOM 0 HB3 ALA A 12 0.458 8.345 -3.307 1.00 11.24 H new ATOM 172 N CYS A 13 -0.815 8.307 -0.114 1.00 55.42 N ATOM 173 CA CYS A 13 -0.572 9.076 1.116 1.00 2.13 C ATOM 174 C CYS A 13 0.907 9.448 1.248 1.00 11.34 C ATOM 175 O CYS A 13 1.791 8.669 0.903 1.00 20.35 O ATOM 176 CB CYS A 13 -1.019 8.286 2.359 1.00 0.23 C ATOM 177 SG CYS A 13 -2.829 8.218 2.593 1.00 21.12 S ATOM 0 H CYS A 13 -0.581 7.317 -0.040 1.00 55.42 H new ATOM 0 HA CYS A 13 -1.161 9.991 1.050 1.00 2.13 H new ATOM 0 HB2 CYS A 13 -0.635 7.268 2.286 1.00 0.23 H new ATOM 0 HB3 CYS A 13 -0.566 8.735 3.243 1.00 0.23 H new ATOM 182 N LYS A 14 1.164 10.651 1.748 1.00 14.30 N ATOM 183 CA LYS A 14 2.527 11.168 1.873 1.00 1.21 C ATOM 184 C LYS A 14 3.260 10.550 3.077 1.00 63.41 C ATOM 185 O LYS A 14 2.839 10.714 4.225 1.00 62.34 O ATOM 186 CB LYS A 14 2.479 12.697 2.003 1.00 25.23 C ATOM 187 CG LYS A 14 3.847 13.365 2.035 1.00 53.01 C ATOM 188 CD LYS A 14 3.722 14.882 2.056 1.00 71.55 C ATOM 189 CE LYS A 14 5.080 15.568 2.007 1.00 75.44 C ATOM 190 NZ LYS A 14 4.942 17.045 1.925 1.00 11.24 N ATOM 0 H LYS A 14 0.442 11.293 2.076 1.00 14.30 H new ATOM 0 HA LYS A 14 3.084 10.892 0.978 1.00 1.21 H new ATOM 0 HB2 LYS A 14 1.908 13.103 1.168 1.00 25.23 H new ATOM 0 HB3 LYS A 14 1.939 12.956 2.914 1.00 25.23 H new ATOM 0 HG2 LYS A 14 4.396 13.031 2.915 1.00 53.01 H new ATOM 0 HG3 LYS A 14 4.425 13.058 1.163 1.00 53.01 H new ATOM 0 HD2 LYS A 14 3.121 15.208 1.207 1.00 71.55 H new ATOM 0 HD3 LYS A 14 3.193 15.190 2.958 1.00 71.55 H new ATOM 0 HE2 LYS A 14 5.654 15.304 2.895 1.00 75.44 H new ATOM 0 HE3 LYS A 14 5.641 15.206 1.145 1.00 75.44 H new ATOM 0 HZ1 LYS A 14 5.886 17.481 1.893 1.00 11.24 H new ATOM 0 HZ2 LYS A 14 4.415 17.297 1.065 1.00 11.24 H new ATOM 0 HZ3 LYS A 14 4.428 17.393 2.760 1.00 11.24 H new ATOM 204 N GLY A 15 4.359 9.844 2.812 1.00 31.34 N ATOM 205 CA GLY A 15 5.119 9.191 3.878 1.00 10.43 C ATOM 206 C GLY A 15 4.551 7.825 4.273 1.00 53.41 C ATOM 207 O GLY A 15 5.301 6.891 4.565 1.00 63.22 O ATOM 0 H GLY A 15 4.741 9.710 1.876 1.00 31.34 H new ATOM 0 HA2 GLY A 15 6.153 9.068 3.556 1.00 10.43 H new ATOM 0 HA3 GLY A 15 5.133 9.839 4.755 1.00 10.43 H new ATOM 211 N GLU A 16 3.224 7.710 4.263 1.00 54.12 N ATOM 212 CA GLU A 16 2.529 6.478 4.664 1.00 73.13 C ATOM 213 C GLU A 16 2.345 5.529 3.469 1.00 63.14 C ATOM 214 O GLU A 16 2.439 5.948 2.315 1.00 44.42 O ATOM 215 CB GLU A 16 1.163 6.830 5.269 1.00 3.11 C ATOM 216 CG GLU A 16 1.250 7.843 6.406 1.00 11.32 C ATOM 217 CD GLU A 16 -0.109 8.226 6.975 1.00 61.45 C ATOM 218 OE1 GLU A 16 -0.746 9.150 6.426 1.00 52.22 O ATOM 219 OE2 GLU A 16 -0.534 7.623 7.984 1.00 60.43 O ATOM 0 H GLU A 16 2.598 8.463 3.978 1.00 54.12 H new ATOM 0 HA GLU A 16 3.139 5.967 5.409 1.00 73.13 H new ATOM 0 HB2 GLU A 16 0.518 7.228 4.486 1.00 3.11 H new ATOM 0 HB3 GLU A 16 0.691 5.919 5.638 1.00 3.11 H new ATOM 0 HG2 GLU A 16 1.868 7.431 7.204 1.00 11.32 H new ATOM 0 HG3 GLU A 16 1.752 8.741 6.046 1.00 11.32 H new ATOM 226 N MET A 17 2.068 4.253 3.743 1.00 51.03 N ATOM 227 CA MET A 17 1.979 3.246 2.676 1.00 73.11 C ATOM 228 C MET A 17 0.556 3.140 2.111 1.00 34.12 C ATOM 229 O MET A 17 -0.430 3.122 2.853 1.00 1.04 O ATOM 230 CB MET A 17 2.416 1.867 3.186 1.00 13.22 C ATOM 231 CG MET A 17 3.810 1.830 3.799 1.00 50.02 C ATOM 232 SD MET A 17 4.365 0.139 4.112 1.00 24.10 S ATOM 233 CE MET A 17 2.929 -0.542 4.941 1.00 61.13 C ATOM 0 H MET A 17 1.903 3.892 4.682 1.00 51.03 H new ATOM 0 HA MET A 17 2.649 3.572 1.881 1.00 73.11 H new ATOM 0 HB2 MET A 17 1.697 1.525 3.930 1.00 13.22 H new ATOM 0 HB3 MET A 17 2.379 1.159 2.358 1.00 13.22 H new ATOM 0 HG2 MET A 17 4.514 2.325 3.130 1.00 50.02 H new ATOM 0 HG3 MET A 17 3.810 2.391 4.734 1.00 50.02 H new ATOM 0 HE1 MET A 17 3.187 -1.503 5.385 1.00 61.13 H new ATOM 0 HE2 MET A 17 2.601 0.143 5.723 1.00 61.13 H new ATOM 0 HE3 MET A 17 2.124 -0.681 4.219 1.00 61.13 H new ATOM 243 N LYS A 18 0.464 3.054 0.788 1.00 14.35 N ATOM 244 CA LYS A 18 -0.819 2.952 0.092 1.00 21.31 C ATOM 245 C LYS A 18 -1.231 1.485 -0.123 1.00 63.13 C ATOM 246 O LYS A 18 -0.681 0.785 -0.978 1.00 43.21 O ATOM 247 CB LYS A 18 -0.730 3.685 -1.255 1.00 33.12 C ATOM 248 CG LYS A 18 -1.980 3.564 -2.123 1.00 13.34 C ATOM 249 CD LYS A 18 -1.790 4.261 -3.467 1.00 33.31 C ATOM 250 CE LYS A 18 -2.939 3.989 -4.430 1.00 74.30 C ATOM 251 NZ LYS A 18 -2.647 4.518 -5.789 1.00 45.41 N ATOM 0 H LYS A 18 1.273 3.053 0.167 1.00 14.35 H new ATOM 0 HA LYS A 18 -1.584 3.418 0.713 1.00 21.31 H new ATOM 0 HB2 LYS A 18 -0.533 4.741 -1.068 1.00 33.12 H new ATOM 0 HB3 LYS A 18 0.123 3.295 -1.811 1.00 33.12 H new ATOM 0 HG2 LYS A 18 -2.212 2.512 -2.286 1.00 13.34 H new ATOM 0 HG3 LYS A 18 -2.832 4.001 -1.601 1.00 13.34 H new ATOM 0 HD2 LYS A 18 -1.701 5.335 -3.307 1.00 33.31 H new ATOM 0 HD3 LYS A 18 -0.855 3.927 -3.917 1.00 33.31 H new ATOM 0 HE2 LYS A 18 -3.121 2.916 -4.487 1.00 74.30 H new ATOM 0 HE3 LYS A 18 -3.851 4.447 -4.048 1.00 74.30 H new ATOM 0 HZ1 LYS A 18 -3.335 4.132 -6.467 1.00 45.41 H new ATOM 0 HZ2 LYS A 18 -2.715 5.556 -5.780 1.00 45.41 H new ATOM 0 HZ3 LYS A 18 -1.687 4.237 -6.072 1.00 45.41 H new ATOM 265 N CYS A 19 -2.205 1.034 0.662 1.00 55.34 N ATOM 266 CA CYS A 19 -2.740 -0.332 0.557 1.00 14.31 C ATOM 267 C CYS A 19 -4.130 -0.318 -0.087 1.00 73.20 C ATOM 268 O CYS A 19 -5.095 0.155 0.514 1.00 45.21 O ATOM 269 CB CYS A 19 -2.833 -0.980 1.942 1.00 22.52 C ATOM 270 SG CYS A 19 -1.240 -1.126 2.811 1.00 74.24 S ATOM 0 H CYS A 19 -2.648 1.597 1.388 1.00 55.34 H new ATOM 0 HA CYS A 19 -2.060 -0.911 -0.068 1.00 14.31 H new ATOM 0 HB2 CYS A 19 -3.517 -0.396 2.558 1.00 22.52 H new ATOM 0 HB3 CYS A 19 -3.268 -1.974 1.837 1.00 22.52 H new ATOM 275 N ILE A 20 -4.231 -0.834 -1.307 1.00 34.25 N ATOM 276 CA ILE A 20 -5.500 -0.823 -2.046 1.00 70.53 C ATOM 277 C ILE A 20 -5.895 -2.220 -2.537 1.00 73.14 C ATOM 278 O ILE A 20 -5.053 -3.110 -2.671 1.00 4.20 O ATOM 279 CB ILE A 20 -5.430 0.128 -3.270 1.00 3.30 C ATOM 280 CG1 ILE A 20 -4.292 -0.294 -4.222 1.00 24.34 C ATOM 281 CG2 ILE A 20 -5.253 1.575 -2.816 1.00 32.10 C ATOM 282 CD1 ILE A 20 -4.216 0.532 -5.490 1.00 21.43 C ATOM 0 H ILE A 20 -3.455 -1.265 -1.809 1.00 34.25 H new ATOM 0 HA ILE A 20 -6.255 -0.468 -1.344 1.00 70.53 H new ATOM 0 HB ILE A 20 -6.371 0.057 -3.816 1.00 3.30 H new ATOM 0 HG12 ILE A 20 -3.342 -0.218 -3.693 1.00 24.34 H new ATOM 0 HG13 ILE A 20 -4.425 -1.342 -4.490 1.00 24.34 H new ATOM 0 HG21 ILE A 20 -5.206 2.227 -3.688 1.00 32.10 H new ATOM 0 HG22 ILE A 20 -6.097 1.866 -2.191 1.00 32.10 H new ATOM 0 HG23 ILE A 20 -4.329 1.667 -2.244 1.00 32.10 H new ATOM 0 HD11 ILE A 20 -3.392 0.175 -6.108 1.00 21.43 H new ATOM 0 HD12 ILE A 20 -5.151 0.437 -6.042 1.00 21.43 H new ATOM 0 HD13 ILE A 20 -4.051 1.578 -5.233 1.00 21.43 H new ATOM 294 N ASN A 21 -7.185 -2.408 -2.799 1.00 75.40 N ATOM 295 CA ASN A 21 -7.678 -3.632 -3.439 1.00 4.15 C ATOM 296 C ASN A 21 -8.349 -3.289 -4.777 1.00 21.54 C ATOM 297 O ASN A 21 -8.696 -2.136 -5.029 1.00 42.05 O ATOM 298 CB ASN A 21 -8.653 -4.391 -2.517 1.00 25.31 C ATOM 299 CG ASN A 21 -9.874 -3.572 -2.119 1.00 73.54 C ATOM 300 OD1 ASN A 21 -10.316 -2.694 -2.847 1.00 24.55 O ATOM 301 ND2 ASN A 21 -10.446 -3.871 -0.970 1.00 42.10 N ATOM 0 H ASN A 21 -7.913 -1.728 -2.579 1.00 75.40 H new ATOM 0 HA ASN A 21 -6.828 -4.288 -3.628 1.00 4.15 H new ATOM 0 HB2 ASN A 21 -8.983 -5.300 -3.020 1.00 25.31 H new ATOM 0 HB3 ASN A 21 -8.123 -4.700 -1.616 1.00 25.31 H new ATOM 0 HD21 ASN A 21 -11.279 -3.365 -0.668 1.00 42.10 H new ATOM 0 HD22 ASN A 21 -10.056 -4.608 -0.383 1.00 42.10 H new ATOM 308 N HIS A 22 -8.549 -4.289 -5.631 1.00 52.32 N ATOM 309 CA HIS A 22 -9.138 -4.047 -6.957 1.00 11.32 C ATOM 310 C HIS A 22 -10.622 -3.634 -6.860 1.00 4.42 C ATOM 311 O HIS A 22 -11.223 -3.218 -7.851 1.00 23.04 O ATOM 312 CB HIS A 22 -8.968 -5.281 -7.855 1.00 65.22 C ATOM 313 CG HIS A 22 -7.532 -5.639 -8.099 1.00 32.12 C ATOM 314 ND1 HIS A 22 -6.832 -6.524 -7.306 1.00 74.04 N ATOM 315 CD2 HIS A 22 -6.654 -5.211 -9.039 1.00 11.14 C ATOM 316 CE1 HIS A 22 -5.592 -6.620 -7.740 1.00 53.11 C ATOM 317 NE2 HIS A 22 -5.459 -5.838 -8.788 1.00 62.43 N ATOM 0 H HIS A 22 -8.318 -5.264 -5.439 1.00 52.32 H new ATOM 0 HA HIS A 22 -8.602 -3.213 -7.409 1.00 11.32 H new ATOM 0 HB2 HIS A 22 -9.475 -6.130 -7.395 1.00 65.22 H new ATOM 0 HB3 HIS A 22 -9.458 -5.097 -8.811 1.00 65.22 H new ATOM 0 HD2 HIS A 22 -6.856 -4.509 -9.835 1.00 11.14 H new ATOM 0 HE1 HIS A 22 -4.817 -7.236 -7.308 1.00 53.11 H new ATOM 0 HE2 HIS A 22 -4.603 -5.716 -9.329 1.00 62.43 H new ATOM 326 N TYR A 23 -11.203 -3.747 -5.661 1.00 2.31 N ATOM 327 CA TYR A 23 -12.570 -3.269 -5.409 1.00 5.54 C ATOM 328 C TYR A 23 -12.642 -1.735 -5.428 1.00 41.44 C ATOM 329 O TYR A 23 -13.671 -1.155 -5.782 1.00 10.21 O ATOM 330 CB TYR A 23 -13.092 -3.792 -4.061 1.00 51.55 C ATOM 331 CG TYR A 23 -13.532 -5.239 -4.105 1.00 70.42 C ATOM 332 CD1 TYR A 23 -12.610 -6.261 -4.272 1.00 2.52 C ATOM 333 CD2 TYR A 23 -14.877 -5.581 -3.990 1.00 52.35 C ATOM 334 CE1 TYR A 23 -13.011 -7.579 -4.326 1.00 22.11 C ATOM 335 CE2 TYR A 23 -15.285 -6.899 -4.036 1.00 74.23 C ATOM 336 CZ TYR A 23 -14.348 -7.895 -4.204 1.00 74.11 C ATOM 337 OH TYR A 23 -14.752 -9.211 -4.268 1.00 21.23 O ATOM 0 H TYR A 23 -10.749 -4.165 -4.849 1.00 2.31 H new ATOM 0 HA TYR A 23 -13.199 -3.655 -6.211 1.00 5.54 H new ATOM 0 HB2 TYR A 23 -12.310 -3.681 -3.310 1.00 51.55 H new ATOM 0 HB3 TYR A 23 -13.931 -3.175 -3.741 1.00 51.55 H new ATOM 0 HD1 TYR A 23 -11.561 -6.021 -4.361 1.00 2.52 H new ATOM 0 HD2 TYR A 23 -15.614 -4.802 -3.863 1.00 52.35 H new ATOM 0 HE1 TYR A 23 -12.280 -8.362 -4.463 1.00 22.11 H new ATOM 0 HE2 TYR A 23 -16.332 -7.148 -3.941 1.00 74.23 H new ATOM 0 HH TYR A 23 -15.725 -9.260 -4.163 1.00 21.23 H new ATOM 347 N GLY A 24 -11.543 -1.085 -5.055 1.00 54.31 N ATOM 348 CA GLY A 24 -11.514 0.373 -4.962 1.00 41.42 C ATOM 349 C GLY A 24 -11.302 0.871 -3.533 1.00 21.52 C ATOM 350 O GLY A 24 -11.308 2.074 -3.279 1.00 43.44 O ATOM 0 H GLY A 24 -10.664 -1.542 -4.813 1.00 54.31 H new ATOM 0 HA2 GLY A 24 -10.716 0.757 -5.598 1.00 41.42 H new ATOM 0 HA3 GLY A 24 -12.451 0.776 -5.347 1.00 41.42 H new ATOM 354 N GLY A 25 -11.121 -0.066 -2.600 1.00 22.30 N ATOM 355 CA GLY A 25 -10.840 0.285 -1.213 1.00 51.42 C ATOM 356 C GLY A 25 -9.450 0.888 -1.037 1.00 42.54 C ATOM 357 O GLY A 25 -8.443 0.239 -1.322 1.00 11.03 O ATOM 0 H GLY A 25 -11.164 -1.069 -2.782 1.00 22.30 H new ATOM 0 HA2 GLY A 25 -11.589 0.995 -0.862 1.00 51.42 H new ATOM 0 HA3 GLY A 25 -10.929 -0.605 -0.590 1.00 51.42 H new ATOM 361 N TYR A 26 -9.399 2.130 -0.571 1.00 3.45 N ATOM 362 CA TYR A 26 -8.134 2.851 -0.391 1.00 11.30 C ATOM 363 C TYR A 26 -7.805 3.039 1.099 1.00 53.33 C ATOM 364 O TYR A 26 -8.451 3.819 1.803 1.00 24.44 O ATOM 365 CB TYR A 26 -8.222 4.212 -1.102 1.00 32.21 C ATOM 366 CG TYR A 26 -7.056 5.149 -0.832 1.00 61.11 C ATOM 367 CD1 TYR A 26 -5.800 4.903 -1.370 1.00 2.43 C ATOM 368 CD2 TYR A 26 -7.220 6.288 -0.044 1.00 11.34 C ATOM 369 CE1 TYR A 26 -4.743 5.756 -1.129 1.00 23.41 C ATOM 370 CE2 TYR A 26 -6.166 7.146 0.197 1.00 24.24 C ATOM 371 CZ TYR A 26 -4.932 6.876 -0.349 1.00 65.14 C ATOM 372 OH TYR A 26 -3.880 7.728 -0.111 1.00 2.45 O ATOM 0 H TYR A 26 -10.225 2.667 -0.307 1.00 3.45 H new ATOM 0 HA TYR A 26 -7.328 2.262 -0.830 1.00 11.30 H new ATOM 0 HB2 TYR A 26 -8.291 4.041 -2.176 1.00 32.21 H new ATOM 0 HB3 TYR A 26 -9.145 4.706 -0.798 1.00 32.21 H new ATOM 0 HD1 TYR A 26 -5.648 4.030 -1.987 1.00 2.43 H new ATOM 0 HD2 TYR A 26 -8.188 6.502 0.385 1.00 11.34 H new ATOM 0 HE1 TYR A 26 -3.771 5.547 -1.550 1.00 23.41 H new ATOM 0 HE2 TYR A 26 -6.309 8.024 0.810 1.00 24.24 H new ATOM 0 HH TYR A 26 -3.401 7.439 0.693 1.00 2.45 H new ATOM 382 N LEU A 27 -6.784 2.323 1.569 1.00 72.03 N ATOM 383 CA LEU A 27 -6.348 2.402 2.969 1.00 44.45 C ATOM 384 C LEU A 27 -4.857 2.756 3.066 1.00 13.32 C ATOM 385 O LEU A 27 -4.033 2.207 2.339 1.00 22.12 O ATOM 386 CB LEU A 27 -6.607 1.064 3.681 1.00 15.11 C ATOM 387 CG LEU A 27 -8.077 0.611 3.738 1.00 71.13 C ATOM 388 CD1 LEU A 27 -8.194 -0.755 4.412 1.00 52.13 C ATOM 389 CD2 LEU A 27 -8.934 1.645 4.465 1.00 31.44 C ATOM 0 H LEU A 27 -6.238 1.677 0.999 1.00 72.03 H new ATOM 0 HA LEU A 27 -6.923 3.190 3.455 1.00 44.45 H new ATOM 0 HB2 LEU A 27 -6.026 0.289 3.181 1.00 15.11 H new ATOM 0 HB3 LEU A 27 -6.229 1.137 4.701 1.00 15.11 H new ATOM 0 HG LEU A 27 -8.445 0.521 2.716 1.00 71.13 H new ATOM 0 HD11 LEU A 27 -9.241 -1.057 4.442 1.00 52.13 H new ATOM 0 HD12 LEU A 27 -7.620 -1.490 3.847 1.00 52.13 H new ATOM 0 HD13 LEU A 27 -7.804 -0.694 5.428 1.00 52.13 H new ATOM 0 HD21 LEU A 27 -9.969 1.304 4.494 1.00 31.44 H new ATOM 0 HD22 LEU A 27 -8.566 1.772 5.483 1.00 31.44 H new ATOM 0 HD23 LEU A 27 -8.880 2.598 3.938 1.00 31.44 H new ATOM 401 N CYS A 28 -4.513 3.674 3.964 1.00 12.10 N ATOM 402 CA CYS A 28 -3.109 4.049 4.185 1.00 13.04 C ATOM 403 C CYS A 28 -2.609 3.548 5.544 1.00 73.43 C ATOM 404 O CYS A 28 -3.206 3.837 6.580 1.00 2.44 O ATOM 405 CB CYS A 28 -2.924 5.569 4.086 1.00 54.13 C ATOM 406 SG CYS A 28 -3.275 6.244 2.427 1.00 72.32 S ATOM 0 H CYS A 28 -5.180 4.174 4.552 1.00 12.10 H new ATOM 0 HA CYS A 28 -2.517 3.573 3.403 1.00 13.04 H new ATOM 0 HB2 CYS A 28 -3.577 6.054 4.811 1.00 54.13 H new ATOM 0 HB3 CYS A 28 -1.900 5.820 4.362 1.00 54.13 H new ATOM 411 N LEU A 29 -1.517 2.787 5.537 1.00 53.11 N ATOM 412 CA LEU A 29 -0.938 2.241 6.772 1.00 12.12 C ATOM 413 C LEU A 29 0.277 3.067 7.231 1.00 71.03 C ATOM 414 O LEU A 29 0.984 3.651 6.405 1.00 51.23 O ATOM 415 CB LEU A 29 -0.527 0.772 6.562 1.00 21.14 C ATOM 416 CG LEU A 29 -1.674 -0.185 6.197 1.00 41.23 C ATOM 417 CD1 LEU A 29 -1.159 -1.612 6.025 1.00 65.23 C ATOM 418 CD2 LEU A 29 -2.780 -0.130 7.251 1.00 53.50 C ATOM 0 H LEU A 29 -1.011 2.531 4.689 1.00 53.11 H new ATOM 0 HA LEU A 29 -1.698 2.294 7.551 1.00 12.12 H new ATOM 0 HB2 LEU A 29 0.224 0.731 5.773 1.00 21.14 H new ATOM 0 HB3 LEU A 29 -0.051 0.411 7.474 1.00 21.14 H new ATOM 0 HG LEU A 29 -2.095 0.138 5.245 1.00 41.23 H new ATOM 0 HD11 LEU A 29 -1.989 -2.270 5.767 1.00 65.23 H new ATOM 0 HD12 LEU A 29 -0.415 -1.637 5.228 1.00 65.23 H new ATOM 0 HD13 LEU A 29 -0.704 -1.950 6.956 1.00 65.23 H new ATOM 0 HD21 LEU A 29 -3.582 -0.814 6.973 1.00 53.50 H new ATOM 0 HD22 LEU A 29 -2.374 -0.421 8.220 1.00 53.50 H new ATOM 0 HD23 LEU A 29 -3.174 0.884 7.312 1.00 53.50 H new ATOM 430 N PRO A 30 0.536 3.129 8.559 1.00 53.31 N ATOM 431 CA PRO A 30 1.680 3.878 9.117 1.00 11.11 C ATOM 432 C PRO A 30 3.036 3.437 8.533 1.00 72.50 C ATOM 433 O PRO A 30 3.204 2.294 8.100 1.00 13.50 O ATOM 434 CB PRO A 30 1.611 3.584 10.629 1.00 31.45 C ATOM 435 CG PRO A 30 0.724 2.391 10.754 1.00 14.23 C ATOM 436 CD PRO A 30 -0.261 2.489 9.620 1.00 31.33 C ATOM 0 HA PRO A 30 1.615 4.939 8.876 1.00 11.11 H new ATOM 0 HB2 PRO A 30 2.602 3.383 11.037 1.00 31.45 H new ATOM 0 HB3 PRO A 30 1.207 4.435 11.178 1.00 31.45 H new ATOM 0 HG2 PRO A 30 1.300 1.468 10.692 1.00 14.23 H new ATOM 0 HG3 PRO A 30 0.212 2.384 11.716 1.00 14.23 H new ATOM 0 HD2 PRO A 30 -0.629 1.509 9.316 1.00 31.33 H new ATOM 0 HD3 PRO A 30 -1.132 3.086 9.890 1.00 31.33 H new ATOM 444 N ARG A 31 4.014 4.339 8.564 1.00 54.54 N ATOM 445 CA ARG A 31 5.316 4.107 7.924 1.00 24.33 C ATOM 446 C ARG A 31 6.225 3.185 8.771 1.00 54.52 C ATOM 447 O ARG A 31 7.421 3.053 8.505 1.00 42.23 O ATOM 448 CB ARG A 31 6.006 5.460 7.675 1.00 1.31 C ATOM 449 CG ARG A 31 7.234 5.383 6.772 1.00 72.32 C ATOM 450 CD ARG A 31 7.863 6.754 6.554 1.00 35.11 C ATOM 451 NE ARG A 31 8.798 6.752 5.432 1.00 61.12 N ATOM 452 CZ ARG A 31 9.498 7.787 5.061 1.00 31.34 C ATOM 453 NH1 ARG A 31 9.423 8.901 5.715 1.00 31.31 N ATOM 454 NH2 ARG A 31 10.269 7.705 4.029 1.00 40.34 N ATOM 0 H ARG A 31 3.933 5.244 9.027 1.00 54.54 H new ATOM 0 HA ARG A 31 5.143 3.598 6.976 1.00 24.33 H new ATOM 0 HB2 ARG A 31 5.285 6.146 7.230 1.00 1.31 H new ATOM 0 HB3 ARG A 31 6.301 5.886 8.634 1.00 1.31 H new ATOM 0 HG2 ARG A 31 7.970 4.712 7.215 1.00 72.32 H new ATOM 0 HG3 ARG A 31 6.952 4.956 5.810 1.00 72.32 H new ATOM 0 HD2 ARG A 31 7.079 7.488 6.372 1.00 35.11 H new ATOM 0 HD3 ARG A 31 8.384 7.063 7.460 1.00 35.11 H new ATOM 0 HE ARG A 31 8.910 5.886 4.905 1.00 61.12 H new ATOM 0 HH11 ARG A 31 8.812 8.975 6.529 1.00 31.31 H new ATOM 0 HH12 ARG A 31 9.975 9.705 5.417 1.00 31.31 H new ATOM 0 HH21 ARG A 31 10.329 6.832 3.506 1.00 40.34 H new ATOM 0 HH22 ARG A 31 10.818 8.514 3.737 1.00 40.34 H new ATOM 468 N SER A 32 5.654 2.560 9.801 1.00 2.20 N ATOM 469 CA SER A 32 6.396 1.610 10.649 1.00 51.04 C ATOM 470 C SER A 32 6.867 0.377 9.859 1.00 13.20 C ATOM 471 O SER A 32 7.921 -0.197 10.150 1.00 72.14 O ATOM 472 CB SER A 32 5.528 1.150 11.829 1.00 51.55 C ATOM 473 OG SER A 32 6.211 0.192 12.624 1.00 50.20 O ATOM 0 H SER A 32 4.680 2.691 10.073 1.00 2.20 H new ATOM 0 HA SER A 32 7.276 2.137 11.019 1.00 51.04 H new ATOM 0 HB2 SER A 32 5.258 2.010 12.442 1.00 51.55 H new ATOM 0 HB3 SER A 32 4.599 0.720 11.455 1.00 51.55 H new ATOM 0 HG SER A 32 5.637 -0.083 13.369 1.00 50.20 H new ATOM 479 N ALA A 33 6.085 -0.025 8.860 1.00 34.23 N ATOM 480 CA ALA A 33 6.395 -1.215 8.057 1.00 5.54 C ATOM 481 C ALA A 33 7.238 -0.869 6.817 1.00 71.33 C ATOM 482 O ALA A 33 7.193 0.253 6.312 1.00 4.42 O ATOM 483 CB ALA A 33 5.106 -1.919 7.642 1.00 1.13 C ATOM 0 H ALA A 33 5.228 0.455 8.583 1.00 34.23 H new ATOM 0 HA ALA A 33 6.989 -1.886 8.678 1.00 5.54 H new ATOM 0 HB1 ALA A 33 5.348 -2.800 7.047 1.00 1.13 H new ATOM 0 HB2 ALA A 33 4.554 -2.222 8.532 1.00 1.13 H new ATOM 0 HB3 ALA A 33 4.494 -1.238 7.050 1.00 1.13 H new ATOM 753 N HIS A 53 7.441 -8.420 -3.378 1.00 33.34 N ATOM 754 CA HIS A 53 6.927 -7.528 -2.336 1.00 73.41 C ATOM 755 C HIS A 53 6.270 -8.321 -1.188 1.00 14.13 C ATOM 756 O HIS A 53 5.550 -9.288 -1.423 1.00 4.52 O ATOM 757 CB HIS A 53 5.938 -6.524 -2.946 1.00 11.10 C ATOM 758 CG HIS A 53 6.593 -5.524 -3.857 1.00 45.14 C ATOM 759 ND1 HIS A 53 6.851 -5.765 -5.187 1.00 44.34 N ATOM 760 CD2 HIS A 53 7.036 -4.263 -3.620 1.00 72.44 C ATOM 761 CE1 HIS A 53 7.418 -4.705 -5.726 1.00 24.41 C ATOM 762 NE2 HIS A 53 7.542 -3.777 -4.801 1.00 74.35 N ATOM 0 HA HIS A 53 7.767 -6.980 -1.910 1.00 73.41 H new ATOM 0 HB2 HIS A 53 5.176 -7.068 -3.503 1.00 11.10 H new ATOM 0 HB3 HIS A 53 5.427 -5.993 -2.142 1.00 11.10 H new ATOM 0 HD2 HIS A 53 6.998 -3.738 -2.677 1.00 72.44 H new ATOM 0 HE1 HIS A 53 7.729 -4.613 -6.756 1.00 24.41 H new ATOM 0 HE2 HIS A 53 7.947 -2.851 -4.938 1.00 74.35 H new ATOM 771 N PRO A 54 6.505 -7.898 0.072 1.00 45.12 N ATOM 772 CA PRO A 54 6.030 -8.612 1.281 1.00 11.52 C ATOM 773 C PRO A 54 4.498 -8.683 1.410 1.00 1.52 C ATOM 774 O PRO A 54 3.967 -9.590 2.052 1.00 14.52 O ATOM 775 CB PRO A 54 6.629 -7.796 2.438 1.00 64.25 C ATOM 776 CG PRO A 54 6.872 -6.443 1.860 1.00 61.01 C ATOM 777 CD PRO A 54 7.258 -6.679 0.426 1.00 34.33 C ATOM 0 HA PRO A 54 6.339 -9.657 1.259 1.00 11.52 H new ATOM 0 HB2 PRO A 54 5.944 -7.748 3.285 1.00 64.25 H new ATOM 0 HB3 PRO A 54 7.554 -8.244 2.801 1.00 64.25 H new ATOM 0 HG2 PRO A 54 5.979 -5.821 1.928 1.00 61.01 H new ATOM 0 HG3 PRO A 54 7.664 -5.923 2.399 1.00 61.01 H new ATOM 0 HD2 PRO A 54 6.983 -5.837 -0.209 1.00 34.33 H new ATOM 0 HD3 PRO A 54 8.333 -6.823 0.317 1.00 34.33 H new ATOM 785 N ASN A 55 3.798 -7.725 0.798 1.00 10.32 N ATOM 786 CA ASN A 55 2.356 -7.545 1.025 1.00 32.24 C ATOM 787 C ASN A 55 2.034 -7.350 2.524 1.00 54.34 C ATOM 788 O ASN A 55 1.366 -8.178 3.149 1.00 73.05 O ATOM 789 CB ASN A 55 1.558 -8.732 0.452 1.00 23.51 C ATOM 790 CG ASN A 55 1.534 -8.747 -1.067 1.00 22.23 C ATOM 791 OD1 ASN A 55 2.433 -9.268 -1.713 1.00 64.52 O ATOM 792 ND2 ASN A 55 0.492 -8.190 -1.652 1.00 41.45 N ATOM 0 H ASN A 55 4.204 -7.060 0.140 1.00 10.32 H new ATOM 0 HA ASN A 55 2.055 -6.638 0.500 1.00 32.24 H new ATOM 0 HB2 ASN A 55 1.993 -9.664 0.813 1.00 23.51 H new ATOM 0 HB3 ASN A 55 0.535 -8.691 0.827 1.00 23.51 H new ATOM 0 HD21 ASN A 55 0.420 -8.186 -2.669 1.00 41.45 H new ATOM 0 HD22 ASN A 55 -0.242 -7.763 -1.087 1.00 41.45 H new ATOM 799 N PRO A 56 2.540 -6.244 3.126 1.00 50.53 N ATOM 800 CA PRO A 56 2.269 -5.898 4.538 1.00 21.12 C ATOM 801 C PRO A 56 0.785 -5.588 4.789 1.00 54.42 C ATOM 802 O PRO A 56 0.315 -5.581 5.929 1.00 5.23 O ATOM 803 CB PRO A 56 3.137 -4.648 4.778 1.00 50.33 C ATOM 804 CG PRO A 56 3.330 -4.061 3.420 1.00 63.32 C ATOM 805 CD PRO A 56 3.396 -5.229 2.476 1.00 71.20 C ATOM 0 HA PRO A 56 2.501 -6.723 5.211 1.00 21.12 H new ATOM 0 HB2 PRO A 56 2.643 -3.944 5.448 1.00 50.33 H new ATOM 0 HB3 PRO A 56 4.091 -4.909 5.237 1.00 50.33 H new ATOM 0 HG2 PRO A 56 2.507 -3.395 3.161 1.00 63.32 H new ATOM 0 HG3 PRO A 56 4.245 -3.470 3.376 1.00 63.32 H new ATOM 0 HD2 PRO A 56 3.026 -4.966 1.485 1.00 71.20 H new ATOM 0 HD3 PRO A 56 4.418 -5.586 2.350 1.00 71.20 H new ATOM 813 N CYS A 57 0.057 -5.329 3.706 1.00 11.24 N ATOM 814 CA CYS A 57 -1.363 -4.976 3.783 1.00 51.45 C ATOM 815 C CYS A 57 -2.229 -6.245 3.797 1.00 22.24 C ATOM 816 O CYS A 57 -1.886 -7.229 3.145 1.00 44.10 O ATOM 817 CB CYS A 57 -1.742 -4.116 2.573 1.00 10.53 C ATOM 818 SG CYS A 57 -0.478 -2.877 2.128 1.00 24.20 S ATOM 0 H CYS A 57 0.428 -5.357 2.756 1.00 11.24 H new ATOM 0 HA CYS A 57 -1.538 -4.418 4.703 1.00 51.45 H new ATOM 0 HB2 CYS A 57 -1.917 -4.767 1.716 1.00 10.53 H new ATOM 0 HB3 CYS A 57 -2.682 -3.604 2.782 1.00 10.53 H new ATOM 823 N PRO A 58 -3.364 -6.232 4.536 1.00 31.55 N ATOM 824 CA PRO A 58 -4.254 -7.408 4.677 1.00 40.12 C ATOM 825 C PRO A 58 -4.494 -8.177 3.358 1.00 13.23 C ATOM 826 O PRO A 58 -4.711 -7.568 2.308 1.00 31.03 O ATOM 827 CB PRO A 58 -5.558 -6.775 5.177 1.00 73.31 C ATOM 828 CG PRO A 58 -5.112 -5.604 5.987 1.00 2.34 C ATOM 829 CD PRO A 58 -3.874 -5.071 5.305 1.00 51.02 C ATOM 0 HA PRO A 58 -3.824 -8.161 5.338 1.00 40.12 H new ATOM 0 HB2 PRO A 58 -6.194 -6.466 4.347 1.00 73.31 H new ATOM 0 HB3 PRO A 58 -6.136 -7.477 5.778 1.00 73.31 H new ATOM 0 HG2 PRO A 58 -5.890 -4.842 6.033 1.00 2.34 H new ATOM 0 HG3 PRO A 58 -4.895 -5.900 7.013 1.00 2.34 H new ATOM 0 HD2 PRO A 58 -4.108 -4.230 4.652 1.00 51.02 H new ATOM 0 HD3 PRO A 58 -3.140 -4.717 6.029 1.00 51.02 H new ATOM 837 N PRO A 59 -4.461 -9.530 3.401 1.00 31.14 N ATOM 838 CA PRO A 59 -4.659 -10.378 2.209 1.00 15.42 C ATOM 839 C PRO A 59 -5.864 -9.948 1.354 1.00 31.01 C ATOM 840 O PRO A 59 -6.975 -9.778 1.860 1.00 62.41 O ATOM 841 CB PRO A 59 -4.885 -11.766 2.812 1.00 21.44 C ATOM 842 CG PRO A 59 -4.098 -11.745 4.077 1.00 23.44 C ATOM 843 CD PRO A 59 -4.221 -10.341 4.613 1.00 2.54 C ATOM 0 HA PRO A 59 -3.813 -10.321 1.523 1.00 15.42 H new ATOM 0 HB2 PRO A 59 -5.942 -11.950 3.003 1.00 21.44 H new ATOM 0 HB3 PRO A 59 -4.540 -12.553 2.141 1.00 21.44 H new ATOM 0 HG2 PRO A 59 -4.486 -12.472 4.791 1.00 23.44 H new ATOM 0 HG3 PRO A 59 -3.055 -12.004 3.893 1.00 23.44 H new ATOM 0 HD2 PRO A 59 -5.042 -10.253 5.324 1.00 2.54 H new ATOM 0 HD3 PRO A 59 -3.315 -10.029 5.132 1.00 2.54 H new ATOM 851 N GLY A 60 -5.640 -9.793 0.052 1.00 11.53 N ATOM 852 CA GLY A 60 -6.663 -9.241 -0.833 1.00 13.12 C ATOM 853 C GLY A 60 -6.338 -7.812 -1.255 1.00 11.03 C ATOM 854 O GLY A 60 -6.852 -7.317 -2.264 1.00 10.53 O ATOM 0 H GLY A 60 -4.766 -10.040 -0.412 1.00 11.53 H new ATOM 0 HA2 GLY A 60 -6.754 -9.869 -1.719 1.00 13.12 H new ATOM 0 HA3 GLY A 60 -7.629 -9.260 -0.328 1.00 13.12 H new ATOM 858 N TYR A 61 -5.502 -7.144 -0.458 1.00 55.31 N ATOM 859 CA TYR A 61 -4.958 -5.824 -0.799 1.00 62.24 C ATOM 860 C TYR A 61 -3.511 -5.954 -1.294 1.00 52.25 C ATOM 861 O TYR A 61 -2.857 -6.979 -1.082 1.00 62.41 O ATOM 862 CB TYR A 61 -4.982 -4.890 0.423 1.00 24.43 C ATOM 863 CG TYR A 61 -6.369 -4.565 0.949 1.00 52.34 C ATOM 864 CD1 TYR A 61 -7.096 -5.498 1.683 1.00 55.50 C ATOM 865 CD2 TYR A 61 -6.945 -3.317 0.724 1.00 4.12 C ATOM 866 CE1 TYR A 61 -8.352 -5.197 2.170 1.00 5.13 C ATOM 867 CE2 TYR A 61 -8.199 -3.011 1.213 1.00 2.21 C ATOM 868 CZ TYR A 61 -8.897 -3.953 1.933 1.00 33.42 C ATOM 869 OH TYR A 61 -10.143 -3.648 2.426 1.00 72.13 O ATOM 0 H TYR A 61 -5.182 -7.501 0.442 1.00 55.31 H new ATOM 0 HA TYR A 61 -5.581 -5.402 -1.588 1.00 62.24 H new ATOM 0 HB2 TYR A 61 -4.403 -5.349 1.225 1.00 24.43 H new ATOM 0 HB3 TYR A 61 -4.481 -3.958 0.161 1.00 24.43 H new ATOM 0 HD1 TYR A 61 -6.671 -6.472 1.874 1.00 55.50 H new ATOM 0 HD2 TYR A 61 -6.401 -2.576 0.157 1.00 4.12 H new ATOM 0 HE1 TYR A 61 -8.905 -5.933 2.734 1.00 5.13 H new ATOM 0 HE2 TYR A 61 -8.630 -2.037 1.031 1.00 2.21 H new ATOM 0 HH TYR A 61 -10.380 -2.732 2.171 1.00 72.13 H new ATOM 879 N GLU A 62 -3.009 -4.917 -1.950 1.00 25.12 N ATOM 880 CA GLU A 62 -1.613 -4.882 -2.386 1.00 31.21 C ATOM 881 C GLU A 62 -1.005 -3.483 -2.194 1.00 12.42 C ATOM 882 O GLU A 62 -1.678 -2.469 -2.400 1.00 50.04 O ATOM 883 CB GLU A 62 -1.491 -5.323 -3.854 1.00 31.53 C ATOM 884 CG GLU A 62 -2.297 -4.479 -4.837 1.00 51.24 C ATOM 885 CD GLU A 62 -2.105 -4.929 -6.277 1.00 4.35 C ATOM 886 OE1 GLU A 62 -2.742 -5.922 -6.688 1.00 4.12 O ATOM 887 OE2 GLU A 62 -1.296 -4.309 -7.000 1.00 13.42 O ATOM 0 H GLU A 62 -3.546 -4.085 -2.194 1.00 25.12 H new ATOM 0 HA GLU A 62 -1.053 -5.582 -1.765 1.00 31.21 H new ATOM 0 HB2 GLU A 62 -0.441 -5.291 -4.144 1.00 31.53 H new ATOM 0 HB3 GLU A 62 -1.813 -6.361 -3.936 1.00 31.53 H new ATOM 0 HG2 GLU A 62 -3.355 -4.536 -4.579 1.00 51.24 H new ATOM 0 HG3 GLU A 62 -2.001 -3.434 -4.743 1.00 51.24 H new ATOM 894 N PRO A 63 0.271 -3.407 -1.767 1.00 51.43 N ATOM 895 CA PRO A 63 0.974 -2.123 -1.622 1.00 11.23 C ATOM 896 C PRO A 63 1.338 -1.509 -2.984 1.00 25.12 C ATOM 897 O PRO A 63 1.945 -2.169 -3.835 1.00 31.14 O ATOM 898 CB PRO A 63 2.234 -2.498 -0.827 1.00 34.12 C ATOM 899 CG PRO A 63 2.480 -3.932 -1.162 1.00 41.04 C ATOM 900 CD PRO A 63 1.122 -4.552 -1.381 1.00 0.45 C ATOM 0 HA PRO A 63 0.363 -1.366 -1.130 1.00 11.23 H new ATOM 0 HB2 PRO A 63 3.082 -1.874 -1.111 1.00 34.12 H new ATOM 0 HB3 PRO A 63 2.082 -2.362 0.244 1.00 34.12 H new ATOM 0 HG2 PRO A 63 3.098 -4.023 -2.055 1.00 41.04 H new ATOM 0 HG3 PRO A 63 3.012 -4.435 -0.354 1.00 41.04 H new ATOM 0 HD2 PRO A 63 1.150 -5.311 -2.163 1.00 0.45 H new ATOM 0 HD3 PRO A 63 0.753 -5.038 -0.478 1.00 0.45 H new ATOM 908 N ASP A 64 0.967 -0.250 -3.187 1.00 54.11 N ATOM 909 CA ASP A 64 1.184 0.419 -4.472 1.00 23.22 C ATOM 910 C ASP A 64 2.613 0.982 -4.574 1.00 41.23 C ATOM 911 O ASP A 64 3.104 1.636 -3.649 1.00 43.21 O ATOM 912 CB ASP A 64 0.147 1.538 -4.656 1.00 0.43 C ATOM 913 CG ASP A 64 0.193 2.178 -6.035 1.00 70.25 C ATOM 914 OD1 ASP A 64 0.484 1.464 -7.014 1.00 54.03 O ATOM 915 OD2 ASP A 64 -0.099 3.391 -6.150 1.00 61.13 O ATOM 0 H ASP A 64 0.515 0.331 -2.481 1.00 54.11 H new ATOM 0 HA ASP A 64 1.063 -0.315 -5.268 1.00 23.22 H new ATOM 0 HB2 ASP A 64 -0.850 1.132 -4.484 1.00 0.43 H new ATOM 0 HB3 ASP A 64 0.313 2.306 -3.901 1.00 0.43 H new ATOM 920 N ASP A 65 3.279 0.721 -5.697 1.00 1.34 N ATOM 921 CA ASP A 65 4.643 1.207 -5.916 1.00 60.25 C ATOM 922 C ASP A 65 4.631 2.659 -6.418 1.00 73.23 C ATOM 923 O ASP A 65 4.213 2.943 -7.541 1.00 0.22 O ATOM 924 CB ASP A 65 5.381 0.298 -6.907 1.00 3.11 C ATOM 925 CG ASP A 65 5.575 -1.108 -6.363 1.00 20.24 C ATOM 926 OD1 ASP A 65 6.386 -1.285 -5.427 1.00 10.41 O ATOM 927 OD2 ASP A 65 4.919 -2.045 -6.863 1.00 32.44 O ATOM 0 H ASP A 65 2.898 0.176 -6.470 1.00 1.34 H new ATOM 0 HA ASP A 65 5.173 1.183 -4.964 1.00 60.25 H new ATOM 0 HB2 ASP A 65 4.820 0.250 -7.840 1.00 3.11 H new ATOM 0 HB3 ASP A 65 6.353 0.732 -7.141 1.00 3.11 H new