USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 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 -176:sc= -2.4! (180deg=-2.49) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.128 (180deg=-1.27!) USER MOD Single : A 21 ASN : amide:sc= 0.397 K(o=0.4,f=-12!) USER MOD Single : A 22 HIS : no HE2:sc=-0.00707 X(o=-0.0071,f=-0.48) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -97:sc= 1.45 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= -0.128 K(o=-0.13,f=-3.5!) USER MOD Single : A 55 ASN : amide:sc= -1.46 K(o=-1.5,f=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.614 9.715 -5.443 1.00 33.24 N ATOM 148 CA GLU A 11 -3.698 9.118 -4.650 1.00 2.42 C ATOM 149 C GLU A 11 -3.227 8.700 -3.248 1.00 40.32 C ATOM 150 O GLU A 11 -4.033 8.293 -2.412 1.00 12.23 O ATOM 151 CB GLU A 11 -4.254 7.884 -5.375 1.00 51.14 C ATOM 152 CG GLU A 11 -4.598 8.122 -6.841 1.00 24.12 C ATOM 153 CD GLU A 11 -5.097 6.866 -7.541 1.00 25.12 C ATOM 154 OE1 GLU A 11 -4.506 5.783 -7.330 1.00 32.54 O ATOM 155 OE2 GLU A 11 -6.077 6.960 -8.312 1.00 33.41 O ATOM 0 HA GLU A 11 -4.472 9.878 -4.537 1.00 2.42 H new ATOM 0 HB2 GLU A 11 -3.522 7.079 -5.311 1.00 51.14 H new ATOM 0 HB3 GLU A 11 -5.149 7.543 -4.854 1.00 51.14 H new ATOM 0 HG2 GLU A 11 -5.361 8.898 -6.909 1.00 24.12 H new ATOM 0 HG3 GLU A 11 -3.716 8.496 -7.360 1.00 24.12 H new ATOM 162 N ALA A 12 -1.926 8.797 -3.000 1.00 34.23 N ATOM 163 CA ALA A 12 -1.334 8.309 -1.751 1.00 22.55 C ATOM 164 C ALA A 12 -1.312 9.377 -0.648 1.00 10.31 C ATOM 165 O ALA A 12 -1.594 10.554 -0.888 1.00 10.31 O ATOM 166 CB ALA A 12 0.081 7.803 -2.016 1.00 51.35 C ATOM 0 H ALA A 12 -1.255 9.210 -3.648 1.00 34.23 H new ATOM 0 HA ALA A 12 -1.963 7.494 -1.392 1.00 22.55 H new ATOM 0 HB1 ALA A 12 0.518 7.441 -1.085 1.00 51.35 H new ATOM 0 HB2 ALA A 12 0.047 6.990 -2.741 1.00 51.35 H new ATOM 0 HB3 ALA A 12 0.690 8.616 -2.411 1.00 51.35 H new ATOM 172 N CYS A 13 -0.964 8.948 0.561 1.00 33.30 N ATOM 173 CA CYS A 13 -0.804 9.858 1.701 1.00 25.52 C ATOM 174 C CYS A 13 0.682 10.184 1.899 1.00 74.13 C ATOM 175 O CYS A 13 1.533 9.302 1.811 1.00 20.44 O ATOM 176 CB CYS A 13 -1.382 9.226 2.981 1.00 34.32 C ATOM 177 SG CYS A 13 -3.194 8.990 2.951 1.00 64.13 S ATOM 0 H CYS A 13 -0.785 7.968 0.782 1.00 33.30 H new ATOM 0 HA CYS A 13 -1.349 10.779 1.495 1.00 25.52 H new ATOM 0 HB2 CYS A 13 -0.904 8.260 3.143 1.00 34.32 H new ATOM 0 HB3 CYS A 13 -1.123 9.856 3.832 1.00 34.32 H new ATOM 182 N LYS A 14 0.997 11.448 2.157 1.00 63.00 N ATOM 183 CA LYS A 14 2.394 11.881 2.244 1.00 73.51 C ATOM 184 C LYS A 14 3.050 11.418 3.554 1.00 52.51 C ATOM 185 O LYS A 14 2.552 11.698 4.650 1.00 14.24 O ATOM 186 CB LYS A 14 2.490 13.406 2.098 1.00 41.03 C ATOM 187 CG LYS A 14 3.924 13.933 2.074 1.00 61.51 C ATOM 188 CD LYS A 14 3.981 15.407 1.679 1.00 64.40 C ATOM 189 CE LYS A 14 5.414 15.928 1.638 1.00 71.04 C ATOM 190 NZ LYS A 14 5.497 17.283 1.030 1.00 4.40 N ATOM 0 H LYS A 14 0.313 12.189 2.309 1.00 63.00 H new ATOM 0 HA LYS A 14 2.939 11.415 1.423 1.00 73.51 H new ATOM 0 HB2 LYS A 14 1.987 13.706 1.179 1.00 41.03 H new ATOM 0 HB3 LYS A 14 1.954 13.875 2.923 1.00 41.03 H new ATOM 0 HG2 LYS A 14 4.375 13.803 3.058 1.00 61.51 H new ATOM 0 HG3 LYS A 14 4.515 13.346 1.372 1.00 61.51 H new ATOM 0 HD2 LYS A 14 3.518 15.539 0.701 1.00 64.40 H new ATOM 0 HD3 LYS A 14 3.400 15.996 2.389 1.00 64.40 H new ATOM 0 HE2 LYS A 14 5.817 15.959 2.650 1.00 71.04 H new ATOM 0 HE3 LYS A 14 6.035 15.236 1.069 1.00 71.04 H new ATOM 0 HZ1 LYS A 14 6.488 17.600 1.022 1.00 4.40 H new ATOM 0 HZ2 LYS A 14 5.136 17.249 0.055 1.00 4.40 H new ATOM 0 HZ3 LYS A 14 4.925 17.949 1.588 1.00 4.40 H new ATOM 204 N GLY A 15 4.166 10.698 3.431 1.00 24.22 N ATOM 205 CA GLY A 15 4.878 10.194 4.603 1.00 52.01 C ATOM 206 C GLY A 15 4.259 8.927 5.195 1.00 51.40 C ATOM 207 O GLY A 15 4.723 8.426 6.219 1.00 60.43 O ATOM 0 H GLY A 15 4.593 10.453 2.538 1.00 24.22 H new ATOM 0 HA2 GLY A 15 5.913 9.989 4.329 1.00 52.01 H new ATOM 0 HA3 GLY A 15 4.898 10.970 5.368 1.00 52.01 H new ATOM 211 N GLU A 16 3.208 8.413 4.555 1.00 72.12 N ATOM 212 CA GLU A 16 2.502 7.213 5.025 1.00 63.42 C ATOM 213 C GLU A 16 2.120 6.312 3.842 1.00 13.14 C ATOM 214 O GLU A 16 2.083 6.763 2.700 1.00 3.10 O ATOM 215 CB GLU A 16 1.263 7.593 5.850 1.00 23.33 C ATOM 216 CG GLU A 16 1.603 8.283 7.168 1.00 62.43 C ATOM 217 CD GLU A 16 0.381 8.600 8.007 1.00 64.23 C ATOM 218 OE1 GLU A 16 -0.239 9.659 7.781 1.00 1.53 O ATOM 219 OE2 GLU A 16 0.045 7.805 8.909 1.00 61.13 O ATOM 0 H GLU A 16 2.821 8.812 3.700 1.00 72.12 H new ATOM 0 HA GLU A 16 3.176 6.654 5.674 1.00 63.42 H new ATOM 0 HB2 GLU A 16 0.628 8.251 5.257 1.00 23.33 H new ATOM 0 HB3 GLU A 16 0.684 6.693 6.058 1.00 23.33 H new ATOM 0 HG2 GLU A 16 2.275 7.645 7.742 1.00 62.43 H new ATOM 0 HG3 GLU A 16 2.142 9.207 6.959 1.00 62.43 H new ATOM 226 N MET A 17 1.807 5.049 4.116 1.00 41.03 N ATOM 227 CA MET A 17 1.707 4.037 3.054 1.00 34.22 C ATOM 228 C MET A 17 0.293 3.941 2.455 1.00 44.34 C ATOM 229 O MET A 17 -0.709 3.915 3.173 1.00 31.24 O ATOM 230 CB MET A 17 2.123 2.666 3.600 1.00 54.13 C ATOM 231 CG MET A 17 3.448 2.671 4.346 1.00 33.53 C ATOM 232 SD MET A 17 3.938 1.020 4.889 1.00 51.03 S ATOM 233 CE MET A 17 2.434 0.467 5.692 1.00 40.31 C ATOM 0 H MET A 17 1.618 4.698 5.055 1.00 41.03 H new ATOM 0 HA MET A 17 2.379 4.348 2.255 1.00 34.22 H new ATOM 0 HB2 MET A 17 1.343 2.301 4.269 1.00 54.13 H new ATOM 0 HB3 MET A 17 2.188 1.961 2.771 1.00 54.13 H new ATOM 0 HG2 MET A 17 4.224 3.083 3.701 1.00 33.53 H new ATOM 0 HG3 MET A 17 3.372 3.328 5.213 1.00 33.53 H new ATOM 0 HE1 MET A 17 2.601 -0.511 6.143 1.00 40.31 H new ATOM 0 HE2 MET A 17 2.152 1.180 6.467 1.00 40.31 H new ATOM 0 HE3 MET A 17 1.634 0.396 4.956 1.00 40.31 H new ATOM 243 N LYS A 18 0.239 3.877 1.127 1.00 51.54 N ATOM 244 CA LYS A 18 -1.012 3.699 0.386 1.00 74.54 C ATOM 245 C LYS A 18 -1.294 2.204 0.138 1.00 64.13 C ATOM 246 O LYS A 18 -0.562 1.531 -0.592 1.00 15.52 O ATOM 247 CB LYS A 18 -0.919 4.454 -0.951 1.00 10.03 C ATOM 248 CG LYS A 18 -2.101 4.239 -1.901 1.00 32.04 C ATOM 249 CD LYS A 18 -1.848 4.907 -3.255 1.00 23.23 C ATOM 250 CE LYS A 18 -2.905 4.545 -4.297 1.00 1.41 C ATOM 251 NZ LYS A 18 -2.504 4.993 -5.660 1.00 33.33 N ATOM 0 H LYS A 18 1.063 3.947 0.530 1.00 51.54 H new ATOM 0 HA LYS A 18 -1.835 4.101 0.976 1.00 74.54 H new ATOM 0 HB2 LYS A 18 -0.829 5.520 -0.743 1.00 10.03 H new ATOM 0 HB3 LYS A 18 -0.004 4.150 -1.459 1.00 10.03 H new ATOM 0 HG2 LYS A 18 -2.267 3.171 -2.044 1.00 32.04 H new ATOM 0 HG3 LYS A 18 -3.009 4.646 -1.455 1.00 32.04 H new ATOM 0 HD2 LYS A 18 -1.828 5.989 -3.124 1.00 23.23 H new ATOM 0 HD3 LYS A 18 -0.865 4.613 -3.623 1.00 23.23 H new ATOM 0 HE2 LYS A 18 -3.061 3.466 -4.299 1.00 1.41 H new ATOM 0 HE3 LYS A 18 -3.856 5.004 -4.027 1.00 1.41 H new ATOM 0 HZ1 LYS A 18 -3.349 5.081 -6.259 1.00 33.33 H new ATOM 0 HZ2 LYS A 18 -2.028 5.915 -5.596 1.00 33.33 H new ATOM 0 HZ3 LYS A 18 -1.855 4.296 -6.077 1.00 33.33 H new ATOM 265 N CYS A 19 -2.361 1.696 0.748 1.00 32.21 N ATOM 266 CA CYS A 19 -2.747 0.284 0.601 1.00 14.42 C ATOM 267 C CYS A 19 -3.967 0.141 -0.310 1.00 2.23 C ATOM 268 O CYS A 19 -5.077 0.528 0.055 1.00 15.40 O ATOM 269 CB CYS A 19 -3.066 -0.334 1.968 1.00 43.15 C ATOM 270 SG CYS A 19 -1.683 -0.294 3.154 1.00 21.32 S ATOM 0 H CYS A 19 -2.979 2.238 1.352 1.00 32.21 H new ATOM 0 HA CYS A 19 -1.904 -0.241 0.152 1.00 14.42 H new ATOM 0 HB2 CYS A 19 -3.916 0.193 2.402 1.00 43.15 H new ATOM 0 HB3 CYS A 19 -3.374 -1.369 1.822 1.00 43.15 H new ATOM 275 N ILE A 20 -3.754 -0.415 -1.496 1.00 13.01 N ATOM 276 CA ILE A 20 -4.831 -0.612 -2.471 1.00 73.10 C ATOM 277 C ILE A 20 -4.826 -2.046 -3.009 1.00 54.44 C ATOM 278 O ILE A 20 -3.855 -2.775 -2.845 1.00 2.11 O ATOM 279 CB ILE A 20 -4.726 0.371 -3.665 1.00 74.53 C ATOM 280 CG1 ILE A 20 -3.402 0.170 -4.424 1.00 75.11 C ATOM 281 CG2 ILE A 20 -4.867 1.817 -3.186 1.00 14.32 C ATOM 282 CD1 ILE A 20 -3.298 0.985 -5.699 1.00 53.20 C ATOM 0 H ILE A 20 -2.841 -0.741 -1.812 1.00 13.01 H new ATOM 0 HA ILE A 20 -5.764 -0.418 -1.942 1.00 73.10 H new ATOM 0 HB ILE A 20 -5.544 0.160 -4.354 1.00 74.53 H new ATOM 0 HG12 ILE A 20 -2.573 0.434 -3.767 1.00 75.11 H new ATOM 0 HG13 ILE A 20 -3.291 -0.886 -4.669 1.00 75.11 H new ATOM 0 HG21 ILE A 20 -4.791 2.492 -4.039 1.00 14.32 H new ATOM 0 HG22 ILE A 20 -5.836 1.948 -2.705 1.00 14.32 H new ATOM 0 HG23 ILE A 20 -4.075 2.043 -2.472 1.00 14.32 H new ATOM 0 HD11 ILE A 20 -2.338 0.791 -6.178 1.00 53.20 H new ATOM 0 HD12 ILE A 20 -4.105 0.705 -6.376 1.00 53.20 H new ATOM 0 HD13 ILE A 20 -3.376 2.046 -5.460 1.00 53.20 H new ATOM 294 N ASN A 21 -5.927 -2.458 -3.619 1.00 2.34 N ATOM 295 CA ASN A 21 -6.016 -3.789 -4.220 1.00 33.43 C ATOM 296 C ASN A 21 -6.614 -3.727 -5.633 1.00 11.42 C ATOM 297 O ASN A 21 -7.178 -2.713 -6.043 1.00 20.25 O ATOM 298 CB ASN A 21 -6.853 -4.717 -3.330 1.00 12.35 C ATOM 299 CG ASN A 21 -8.265 -4.210 -3.093 1.00 44.04 C ATOM 300 OD1 ASN A 21 -8.837 -3.516 -3.921 1.00 4.51 O ATOM 301 ND2 ASN A 21 -8.845 -4.572 -1.972 1.00 62.42 N ATOM 0 H ASN A 21 -6.772 -1.895 -3.713 1.00 2.34 H new ATOM 0 HA ASN A 21 -5.005 -4.188 -4.302 1.00 33.43 H new ATOM 0 HB2 ASN A 21 -6.901 -5.704 -3.790 1.00 12.35 H new ATOM 0 HB3 ASN A 21 -6.352 -4.837 -2.370 1.00 12.35 H new ATOM 0 HD21 ASN A 21 -9.800 -4.274 -1.772 1.00 62.42 H new ATOM 0 HD22 ASN A 21 -8.341 -5.152 -1.301 1.00 62.42 H new ATOM 308 N HIS A 22 -6.509 -4.834 -6.366 1.00 12.34 N ATOM 309 CA HIS A 22 -7.108 -4.938 -7.702 1.00 22.43 C ATOM 310 C HIS A 22 -8.649 -4.907 -7.642 1.00 35.41 C ATOM 311 O HIS A 22 -9.314 -4.824 -8.674 1.00 31.23 O ATOM 312 CB HIS A 22 -6.618 -6.213 -8.406 1.00 13.24 C ATOM 313 CG HIS A 22 -5.191 -6.131 -8.862 1.00 32.33 C ATOM 314 ND1 HIS A 22 -4.123 -6.523 -8.085 1.00 2.20 N ATOM 315 CD2 HIS A 22 -4.658 -5.692 -10.030 1.00 74.22 C ATOM 316 CE1 HIS A 22 -3.001 -6.326 -8.749 1.00 31.11 C ATOM 317 NE2 HIS A 22 -3.297 -5.825 -9.930 1.00 22.42 N ATOM 0 H HIS A 22 -6.016 -5.673 -6.060 1.00 12.34 H new ATOM 0 HA HIS A 22 -6.788 -4.070 -8.279 1.00 22.43 H new ATOM 0 HB2 HIS A 22 -6.727 -7.059 -7.727 1.00 13.24 H new ATOM 0 HB3 HIS A 22 -7.256 -6.412 -9.267 1.00 13.24 H new ATOM 0 HD1 HIS A 22 -4.190 -6.906 -7.142 1.00 2.20 H new ATOM 0 HD2 HIS A 22 -5.204 -5.309 -10.880 1.00 74.22 H new ATOM 0 HE1 HIS A 22 -2.007 -6.540 -8.385 1.00 31.11 H new ATOM 326 N TYR A 23 -9.206 -4.975 -6.434 1.00 31.35 N ATOM 327 CA TYR A 23 -10.662 -4.927 -6.238 1.00 62.52 C ATOM 328 C TYR A 23 -11.190 -3.480 -6.191 1.00 54.51 C ATOM 329 O TYR A 23 -12.391 -3.251 -6.336 1.00 23.10 O ATOM 330 CB TYR A 23 -11.049 -5.667 -4.950 1.00 41.05 C ATOM 331 CG TYR A 23 -10.658 -7.134 -4.949 1.00 33.34 C ATOM 332 CD1 TYR A 23 -11.424 -8.078 -5.627 1.00 15.32 C ATOM 333 CD2 TYR A 23 -9.527 -7.573 -4.271 1.00 23.02 C ATOM 334 CE1 TYR A 23 -11.072 -9.414 -5.628 1.00 60.41 C ATOM 335 CE2 TYR A 23 -9.169 -8.909 -4.269 1.00 52.34 C ATOM 336 CZ TYR A 23 -9.944 -9.824 -4.948 1.00 3.43 C ATOM 337 OH TYR A 23 -9.591 -11.155 -4.949 1.00 22.14 O ATOM 0 H TYR A 23 -8.672 -5.064 -5.570 1.00 31.35 H new ATOM 0 HA TYR A 23 -11.122 -5.420 -7.094 1.00 62.52 H new ATOM 0 HB2 TYR A 23 -10.576 -5.173 -4.101 1.00 41.05 H new ATOM 0 HB3 TYR A 23 -12.126 -5.587 -4.805 1.00 41.05 H new ATOM 0 HD1 TYR A 23 -12.308 -7.761 -6.161 1.00 15.32 H new ATOM 0 HD2 TYR A 23 -8.918 -6.859 -3.737 1.00 23.02 H new ATOM 0 HE1 TYR A 23 -11.677 -10.134 -6.159 1.00 60.41 H new ATOM 0 HE2 TYR A 23 -8.286 -9.233 -3.738 1.00 52.34 H new ATOM 0 HH TYR A 23 -8.772 -11.277 -4.425 1.00 22.14 H new ATOM 347 N GLY A 24 -10.295 -2.512 -5.983 1.00 74.13 N ATOM 348 CA GLY A 24 -10.696 -1.103 -5.984 1.00 12.53 C ATOM 349 C GLY A 24 -10.612 -0.429 -4.613 1.00 32.33 C ATOM 350 O GLY A 24 -10.858 0.771 -4.489 1.00 5.53 O ATOM 0 H GLY A 24 -9.302 -2.673 -5.814 1.00 74.13 H new ATOM 0 HA2 GLY A 24 -10.064 -0.557 -6.685 1.00 12.53 H new ATOM 0 HA3 GLY A 24 -11.719 -1.028 -6.352 1.00 12.53 H new ATOM 354 N GLY A 25 -10.264 -1.197 -3.582 1.00 44.41 N ATOM 355 CA GLY A 25 -10.152 -0.650 -2.231 1.00 50.43 C ATOM 356 C GLY A 25 -8.966 0.300 -2.044 1.00 45.31 C ATOM 357 O GLY A 25 -7.908 0.116 -2.653 1.00 30.54 O ATOM 0 H GLY A 25 -10.056 -2.193 -3.655 1.00 44.41 H new ATOM 0 HA2 GLY A 25 -11.072 -0.119 -1.987 1.00 50.43 H new ATOM 0 HA3 GLY A 25 -10.061 -1.473 -1.522 1.00 50.43 H new ATOM 361 N TYR A 26 -9.148 1.321 -1.203 1.00 15.42 N ATOM 362 CA TYR A 26 -8.089 2.294 -0.892 1.00 11.35 C ATOM 363 C TYR A 26 -7.946 2.520 0.625 1.00 63.51 C ATOM 364 O TYR A 26 -8.934 2.755 1.324 1.00 3.30 O ATOM 365 CB TYR A 26 -8.371 3.628 -1.599 1.00 52.44 C ATOM 366 CG TYR A 26 -7.487 4.773 -1.135 1.00 73.41 C ATOM 367 CD1 TYR A 26 -6.155 4.862 -1.530 1.00 44.12 C ATOM 368 CD2 TYR A 26 -7.986 5.763 -0.293 1.00 21.20 C ATOM 369 CE1 TYR A 26 -5.354 5.902 -1.103 1.00 54.24 C ATOM 370 CE2 TYR A 26 -7.190 6.805 0.134 1.00 61.55 C ATOM 371 CZ TYR A 26 -5.876 6.872 -0.271 1.00 74.22 C ATOM 372 OH TYR A 26 -5.081 7.911 0.156 1.00 24.03 O ATOM 0 H TYR A 26 -10.028 1.499 -0.719 1.00 15.42 H new ATOM 0 HA TYR A 26 -7.147 1.883 -1.256 1.00 11.35 H new ATOM 0 HB2 TYR A 26 -8.239 3.493 -2.673 1.00 52.44 H new ATOM 0 HB3 TYR A 26 -9.414 3.900 -1.437 1.00 52.44 H new ATOM 0 HD1 TYR A 26 -5.742 4.105 -2.181 1.00 44.12 H new ATOM 0 HD2 TYR A 26 -9.015 5.714 0.032 1.00 21.20 H new ATOM 0 HE1 TYR A 26 -4.323 5.957 -1.419 1.00 54.24 H new ATOM 0 HE2 TYR A 26 -7.596 7.566 0.784 1.00 61.55 H new ATOM 0 HH TYR A 26 -4.727 7.707 1.047 1.00 24.03 H new ATOM 382 N LEU A 27 -6.709 2.446 1.123 1.00 63.20 N ATOM 383 CA LEU A 27 -6.403 2.697 2.543 1.00 20.44 C ATOM 384 C LEU A 27 -5.072 3.462 2.700 1.00 74.04 C ATOM 385 O LEU A 27 -4.230 3.449 1.802 1.00 51.41 O ATOM 386 CB LEU A 27 -6.303 1.369 3.317 1.00 42.31 C ATOM 387 CG LEU A 27 -7.593 0.535 3.410 1.00 62.42 C ATOM 388 CD1 LEU A 27 -7.317 -0.811 4.077 1.00 64.53 C ATOM 389 CD2 LEU A 27 -8.673 1.295 4.173 1.00 0.20 C ATOM 0 H LEU A 27 -5.891 2.212 0.560 1.00 63.20 H new ATOM 0 HA LEU A 27 -7.214 3.302 2.948 1.00 20.44 H new ATOM 0 HB2 LEU A 27 -5.533 0.757 2.848 1.00 42.31 H new ATOM 0 HB3 LEU A 27 -5.963 1.588 4.329 1.00 42.31 H new ATOM 0 HG LEU A 27 -7.952 0.351 2.397 1.00 62.42 H new ATOM 0 HD11 LEU A 27 -8.242 -1.386 4.133 1.00 64.53 H new ATOM 0 HD12 LEU A 27 -6.582 -1.363 3.492 1.00 64.53 H new ATOM 0 HD13 LEU A 27 -6.931 -0.646 5.083 1.00 64.53 H new ATOM 0 HD21 LEU A 27 -9.576 0.687 4.227 1.00 0.20 H new ATOM 0 HD22 LEU A 27 -8.321 1.513 5.181 1.00 0.20 H new ATOM 0 HD23 LEU A 27 -8.894 2.229 3.657 1.00 0.20 H new ATOM 401 N CYS A 28 -4.894 4.129 3.842 1.00 15.40 N ATOM 402 CA CYS A 28 -3.589 4.712 4.223 1.00 20.54 C ATOM 403 C CYS A 28 -3.163 4.210 5.610 1.00 50.30 C ATOM 404 O CYS A 28 -3.865 4.420 6.597 1.00 53.14 O ATOM 405 CB CYS A 28 -3.626 6.253 4.218 1.00 2.24 C ATOM 406 SG CYS A 28 -3.440 7.008 2.567 1.00 32.43 S ATOM 0 H CYS A 28 -5.634 4.284 4.526 1.00 15.40 H new ATOM 0 HA CYS A 28 -2.861 4.389 3.479 1.00 20.54 H new ATOM 0 HB2 CYS A 28 -4.571 6.583 4.650 1.00 2.24 H new ATOM 0 HB3 CYS A 28 -2.832 6.625 4.866 1.00 2.24 H new ATOM 411 N LEU A 29 -2.016 3.539 5.680 1.00 35.22 N ATOM 412 CA LEU A 29 -1.523 2.974 6.945 1.00 12.05 C ATOM 413 C LEU A 29 -0.284 3.724 7.463 1.00 63.21 C ATOM 414 O LEU A 29 0.475 4.306 6.680 1.00 5.51 O ATOM 415 CB LEU A 29 -1.196 1.483 6.766 1.00 12.34 C ATOM 416 CG LEU A 29 -2.390 0.579 6.416 1.00 71.54 C ATOM 417 CD1 LEU A 29 -1.944 -0.875 6.324 1.00 43.33 C ATOM 418 CD2 LEU A 29 -3.518 0.731 7.438 1.00 32.41 C ATOM 0 H LEU A 29 -1.407 3.370 4.879 1.00 35.22 H new ATOM 0 HA LEU A 29 -2.314 3.088 7.686 1.00 12.05 H new ATOM 0 HB2 LEU A 29 -0.447 1.385 5.980 1.00 12.34 H new ATOM 0 HB3 LEU A 29 -0.743 1.116 7.687 1.00 12.34 H new ATOM 0 HG LEU A 29 -2.776 0.890 5.445 1.00 71.54 H new ATOM 0 HD11 LEU A 29 -2.800 -1.503 6.076 1.00 43.33 H new ATOM 0 HD12 LEU A 29 -1.184 -0.974 5.549 1.00 43.33 H new ATOM 0 HD13 LEU A 29 -1.529 -1.190 7.282 1.00 43.33 H new ATOM 0 HD21 LEU A 29 -4.348 0.080 7.164 1.00 32.41 H new ATOM 0 HD22 LEU A 29 -3.152 0.456 8.427 1.00 32.41 H new ATOM 0 HD23 LEU A 29 -3.859 1.766 7.452 1.00 32.41 H new ATOM 430 N PRO A 30 -0.052 3.702 8.796 1.00 42.34 N ATOM 431 CA PRO A 30 1.102 4.378 9.413 1.00 63.34 C ATOM 432 C PRO A 30 2.449 3.831 8.907 1.00 74.02 C ATOM 433 O PRO A 30 2.610 2.628 8.688 1.00 41.20 O ATOM 434 CB PRO A 30 0.925 4.095 10.918 1.00 50.33 C ATOM 435 CG PRO A 30 0.036 2.898 10.983 1.00 74.34 C ATOM 436 CD PRO A 30 -0.887 3.018 9.803 1.00 74.25 C ATOM 0 HA PRO A 30 1.127 5.440 9.170 1.00 63.34 H new ATOM 0 HB2 PRO A 30 1.884 3.901 11.399 1.00 50.33 H new ATOM 0 HB3 PRO A 30 0.478 4.947 11.430 1.00 50.33 H new ATOM 0 HG2 PRO A 30 0.615 1.976 10.936 1.00 74.34 H new ATOM 0 HG3 PRO A 30 -0.524 2.875 11.918 1.00 74.34 H new ATOM 0 HD2 PRO A 30 -1.223 2.042 9.453 1.00 74.25 H new ATOM 0 HD3 PRO A 30 -1.780 3.594 10.046 1.00 74.25 H new ATOM 444 N ARG A 31 3.425 4.724 8.754 1.00 12.02 N ATOM 445 CA ARG A 31 4.742 4.372 8.201 1.00 1.31 C ATOM 446 C ARG A 31 5.564 3.490 9.170 1.00 32.51 C ATOM 447 O ARG A 31 6.693 3.102 8.871 1.00 24.11 O ATOM 448 CB ARG A 31 5.513 5.659 7.861 1.00 45.51 C ATOM 449 CG ARG A 31 6.784 5.427 7.049 1.00 54.02 C ATOM 450 CD ARG A 31 7.502 6.730 6.722 1.00 43.43 C ATOM 451 NE ARG A 31 8.643 6.511 5.839 1.00 4.10 N ATOM 452 CZ ARG A 31 9.182 7.438 5.097 1.00 44.14 C ATOM 453 NH1 ARG A 31 8.756 8.661 5.152 1.00 73.35 N ATOM 454 NH2 ARG A 31 10.160 7.143 4.308 1.00 63.04 N ATOM 0 H ARG A 31 3.332 5.708 9.007 1.00 12.02 H new ATOM 0 HA ARG A 31 4.583 3.786 7.296 1.00 1.31 H new ATOM 0 HB2 ARG A 31 4.856 6.327 7.304 1.00 45.51 H new ATOM 0 HB3 ARG A 31 5.775 6.169 8.788 1.00 45.51 H new ATOM 0 HG2 ARG A 31 7.455 4.774 7.606 1.00 54.02 H new ATOM 0 HG3 ARG A 31 6.533 4.910 6.123 1.00 54.02 H new ATOM 0 HD2 ARG A 31 6.804 7.421 6.250 1.00 43.43 H new ATOM 0 HD3 ARG A 31 7.841 7.200 7.645 1.00 43.43 H new ATOM 0 HE ARG A 31 9.044 5.574 5.800 1.00 4.10 H new ATOM 0 HH11 ARG A 31 7.991 8.907 5.781 1.00 73.35 H new ATOM 0 HH12 ARG A 31 9.186 9.377 4.567 1.00 73.35 H new ATOM 0 HH21 ARG A 31 10.510 6.186 4.266 1.00 63.04 H new ATOM 0 HH22 ARG A 31 10.583 7.867 3.727 1.00 63.04 H new ATOM 468 N SER A 32 4.984 3.172 10.329 1.00 14.45 N ATOM 469 CA SER A 32 5.631 2.295 11.322 1.00 33.32 C ATOM 470 C SER A 32 5.901 0.889 10.749 1.00 51.34 C ATOM 471 O SER A 32 6.756 0.157 11.250 1.00 2.41 O ATOM 472 CB SER A 32 4.754 2.182 12.580 1.00 61.13 C ATOM 473 OG SER A 32 5.417 1.480 13.622 1.00 3.13 O ATOM 0 H SER A 32 4.063 3.508 10.609 1.00 14.45 H new ATOM 0 HA SER A 32 6.590 2.744 11.583 1.00 33.32 H new ATOM 0 HB2 SER A 32 4.485 3.180 12.927 1.00 61.13 H new ATOM 0 HB3 SER A 32 3.824 1.670 12.331 1.00 61.13 H new ATOM 0 HG SER A 32 4.831 1.429 14.406 1.00 3.13 H new ATOM 479 N ALA A 33 5.161 0.514 9.705 1.00 51.43 N ATOM 480 CA ALA A 33 5.374 -0.770 9.020 1.00 71.44 C ATOM 481 C ALA A 33 6.446 -0.642 7.924 1.00 44.01 C ATOM 482 O ALA A 33 6.673 0.444 7.391 1.00 54.41 O ATOM 483 CB ALA A 33 4.066 -1.277 8.431 1.00 71.44 C ATOM 0 H ALA A 33 4.408 1.078 9.312 1.00 51.43 H new ATOM 0 HA ALA A 33 5.731 -1.492 9.755 1.00 71.44 H new ATOM 0 HB1 ALA A 33 4.238 -2.228 7.927 1.00 71.44 H new ATOM 0 HB2 ALA A 33 3.337 -1.416 9.229 1.00 71.44 H new ATOM 0 HB3 ALA A 33 3.684 -0.550 7.714 1.00 71.44 H new ATOM 753 N HIS A 53 7.307 -7.161 -2.679 1.00 44.11 N ATOM 754 CA HIS A 53 6.561 -6.170 -1.898 1.00 24.11 C ATOM 755 C HIS A 53 6.008 -6.814 -0.609 1.00 32.24 C ATOM 756 O HIS A 53 5.182 -7.726 -0.666 1.00 2.11 O ATOM 757 CB HIS A 53 5.423 -5.542 -2.725 1.00 45.35 C ATOM 758 CG HIS A 53 5.883 -4.456 -3.657 1.00 51.01 C ATOM 759 ND1 HIS A 53 6.265 -4.682 -4.963 1.00 23.05 N ATOM 760 CD2 HIS A 53 6.024 -3.122 -3.458 1.00 55.41 C ATOM 761 CE1 HIS A 53 6.627 -3.541 -5.516 1.00 41.43 C ATOM 762 NE2 HIS A 53 6.488 -2.582 -4.628 1.00 54.41 N ATOM 0 HA HIS A 53 7.248 -5.369 -1.624 1.00 24.11 H new ATOM 0 HB2 HIS A 53 4.933 -6.324 -3.306 1.00 45.35 H new ATOM 0 HB3 HIS A 53 4.675 -5.133 -2.046 1.00 45.35 H new ATOM 0 HD1 HIS A 53 6.267 -5.590 -5.428 1.00 23.05 H new ATOM 0 HD2 HIS A 53 5.810 -2.585 -2.546 1.00 55.41 H new ATOM 0 HE1 HIS A 53 6.979 -3.415 -6.529 1.00 41.43 H new ATOM 771 N PRO A 54 6.434 -6.301 0.568 1.00 11.31 N ATOM 772 CA PRO A 54 6.198 -6.933 1.893 1.00 72.02 C ATOM 773 C PRO A 54 4.739 -7.342 2.180 1.00 45.41 C ATOM 774 O PRO A 54 4.496 -8.263 2.961 1.00 70.00 O ATOM 775 CB PRO A 54 6.664 -5.858 2.897 1.00 21.41 C ATOM 776 CG PRO A 54 6.794 -4.603 2.099 1.00 51.30 C ATOM 777 CD PRO A 54 7.180 -5.041 0.717 1.00 20.23 C ATOM 0 HA PRO A 54 6.735 -7.880 1.953 1.00 72.02 H new ATOM 0 HB2 PRO A 54 5.944 -5.737 3.706 1.00 21.41 H new ATOM 0 HB3 PRO A 54 7.614 -6.133 3.355 1.00 21.41 H new ATOM 0 HG2 PRO A 54 5.856 -4.048 2.086 1.00 51.30 H new ATOM 0 HG3 PRO A 54 7.549 -3.943 2.526 1.00 51.30 H new ATOM 0 HD2 PRO A 54 6.894 -4.307 -0.037 1.00 20.23 H new ATOM 0 HD3 PRO A 54 8.255 -5.192 0.624 1.00 20.23 H new ATOM 785 N ASN A 55 3.780 -6.665 1.544 1.00 53.34 N ATOM 786 CA ASN A 55 2.356 -6.782 1.913 1.00 63.40 C ATOM 787 C ASN A 55 2.132 -6.477 3.412 1.00 64.24 C ATOM 788 O ASN A 55 1.656 -7.325 4.169 1.00 20.13 O ATOM 789 CB ASN A 55 1.814 -8.185 1.573 1.00 54.30 C ATOM 790 CG ASN A 55 1.859 -8.495 0.087 1.00 5.15 C ATOM 791 OD1 ASN A 55 2.088 -9.631 -0.317 1.00 13.15 O ATOM 792 ND2 ASN A 55 1.596 -7.503 -0.741 1.00 22.14 N ATOM 0 H ASN A 55 3.958 -6.027 0.768 1.00 53.34 H new ATOM 0 HA ASN A 55 1.808 -6.042 1.330 1.00 63.40 H new ATOM 0 HB2 ASN A 55 2.395 -8.933 2.112 1.00 54.30 H new ATOM 0 HB3 ASN A 55 0.785 -8.266 1.924 1.00 54.30 H new ATOM 0 HD21 ASN A 55 1.579 -7.669 -1.747 1.00 22.14 H new ATOM 0 HD22 ASN A 55 1.410 -6.569 -0.375 1.00 22.14 H new ATOM 799 N PRO A 56 2.475 -5.248 3.855 1.00 72.12 N ATOM 800 CA PRO A 56 2.286 -4.820 5.255 1.00 22.12 C ATOM 801 C PRO A 56 0.810 -4.567 5.592 1.00 13.31 C ATOM 802 O PRO A 56 0.417 -4.533 6.759 1.00 60.30 O ATOM 803 CB PRO A 56 3.098 -3.521 5.336 1.00 63.22 C ATOM 804 CG PRO A 56 3.067 -2.973 3.949 1.00 22.41 C ATOM 805 CD PRO A 56 3.067 -4.170 3.031 1.00 21.21 C ATOM 0 HA PRO A 56 2.607 -5.580 5.967 1.00 22.12 H new ATOM 0 HB2 PRO A 56 2.659 -2.823 6.048 1.00 63.22 H new ATOM 0 HB3 PRO A 56 4.120 -3.712 5.665 1.00 63.22 H new ATOM 0 HG2 PRO A 56 2.180 -2.360 3.791 1.00 22.41 H new ATOM 0 HG3 PRO A 56 3.932 -2.337 3.761 1.00 22.41 H new ATOM 0 HD2 PRO A 56 2.479 -3.985 2.132 1.00 21.21 H new ATOM 0 HD3 PRO A 56 4.076 -4.424 2.705 1.00 21.21 H new ATOM 813 N CYS A 57 -0.006 -4.413 4.554 1.00 24.44 N ATOM 814 CA CYS A 57 -1.420 -4.063 4.714 1.00 15.54 C ATOM 815 C CYS A 57 -2.270 -5.326 4.925 1.00 65.54 C ATOM 816 O CYS A 57 -1.877 -6.413 4.497 1.00 5.24 O ATOM 817 CB CYS A 57 -1.905 -3.316 3.462 1.00 24.32 C ATOM 818 SG CYS A 57 -0.728 -2.059 2.851 1.00 42.43 S ATOM 0 H CYS A 57 0.288 -4.525 3.584 1.00 24.44 H new ATOM 0 HA CYS A 57 -1.527 -3.423 5.590 1.00 15.54 H new ATOM 0 HB2 CYS A 57 -2.094 -4.040 2.669 1.00 24.32 H new ATOM 0 HB3 CYS A 57 -2.856 -2.832 3.685 1.00 24.32 H new ATOM 823 N PRO A 58 -3.427 -5.210 5.617 1.00 62.34 N ATOM 824 CA PRO A 58 -4.322 -6.358 5.876 1.00 70.12 C ATOM 825 C PRO A 58 -4.604 -7.206 4.620 1.00 51.32 C ATOM 826 O PRO A 58 -4.705 -6.669 3.513 1.00 61.05 O ATOM 827 CB PRO A 58 -5.607 -5.682 6.372 1.00 72.10 C ATOM 828 CG PRO A 58 -5.135 -4.428 7.027 1.00 34.45 C ATOM 829 CD PRO A 58 -3.949 -3.964 6.219 1.00 4.20 C ATOM 0 HA PRO A 58 -3.883 -7.064 6.581 1.00 70.12 H new ATOM 0 HB2 PRO A 58 -6.288 -5.468 5.548 1.00 72.10 H new ATOM 0 HB3 PRO A 58 -6.146 -6.319 7.074 1.00 72.10 H new ATOM 0 HG2 PRO A 58 -5.921 -3.673 7.037 1.00 34.45 H new ATOM 0 HG3 PRO A 58 -4.854 -4.610 8.064 1.00 34.45 H new ATOM 0 HD2 PRO A 58 -4.242 -3.243 5.456 1.00 4.20 H new ATOM 0 HD3 PRO A 58 -3.202 -3.479 6.847 1.00 4.20 H new ATOM 837 N PRO A 59 -4.738 -8.544 4.779 1.00 65.32 N ATOM 838 CA PRO A 59 -4.995 -9.464 3.654 1.00 33.40 C ATOM 839 C PRO A 59 -6.079 -8.951 2.690 1.00 63.13 C ATOM 840 O PRO A 59 -7.182 -8.580 3.104 1.00 61.35 O ATOM 841 CB PRO A 59 -5.453 -10.743 4.363 1.00 73.24 C ATOM 842 CG PRO A 59 -4.733 -10.719 5.668 1.00 62.55 C ATOM 843 CD PRO A 59 -4.644 -9.266 6.066 1.00 42.11 C ATOM 0 HA PRO A 59 -4.117 -9.593 3.021 1.00 33.40 H new ATOM 0 HB2 PRO A 59 -6.534 -10.754 4.505 1.00 73.24 H new ATOM 0 HB3 PRO A 59 -5.199 -11.631 3.785 1.00 73.24 H new ATOM 0 HG2 PRO A 59 -5.269 -11.298 6.420 1.00 62.55 H new ATOM 0 HG3 PRO A 59 -3.740 -11.160 5.574 1.00 62.55 H new ATOM 0 HD2 PRO A 59 -5.452 -8.986 6.742 1.00 42.11 H new ATOM 0 HD3 PRO A 59 -3.708 -9.048 6.580 1.00 42.11 H new ATOM 851 N GLY A 60 -5.762 -8.946 1.398 1.00 23.32 N ATOM 852 CA GLY A 60 -6.660 -8.372 0.403 1.00 0.41 C ATOM 853 C GLY A 60 -6.246 -6.963 -0.020 1.00 12.12 C ATOM 854 O GLY A 60 -6.932 -6.322 -0.817 1.00 54.05 O ATOM 0 H GLY A 60 -4.897 -9.330 1.019 1.00 23.32 H new ATOM 0 HA2 GLY A 60 -6.684 -9.018 -0.474 1.00 0.41 H new ATOM 0 HA3 GLY A 60 -7.672 -8.343 0.806 1.00 0.41 H new ATOM 858 N TYR A 61 -5.134 -6.471 0.533 1.00 73.13 N ATOM 859 CA TYR A 61 -4.577 -5.160 0.155 1.00 15.02 C ATOM 860 C TYR A 61 -3.058 -5.228 -0.070 1.00 1.31 C ATOM 861 O TYR A 61 -2.324 -5.810 0.729 1.00 33.42 O ATOM 862 CB TYR A 61 -4.890 -4.106 1.228 1.00 73.42 C ATOM 863 CG TYR A 61 -6.352 -3.705 1.291 1.00 52.14 C ATOM 864 CD1 TYR A 61 -6.859 -2.728 0.440 1.00 71.00 C ATOM 865 CD2 TYR A 61 -7.226 -4.301 2.195 1.00 70.42 C ATOM 866 CE1 TYR A 61 -8.188 -2.358 0.489 1.00 34.20 C ATOM 867 CE2 TYR A 61 -8.559 -3.935 2.248 1.00 41.04 C ATOM 868 CZ TYR A 61 -9.034 -2.963 1.392 1.00 43.03 C ATOM 869 OH TYR A 61 -10.359 -2.595 1.439 1.00 44.43 O ATOM 0 H TYR A 61 -4.596 -6.960 1.248 1.00 73.13 H new ATOM 0 HA TYR A 61 -5.049 -4.872 -0.784 1.00 15.02 H new ATOM 0 HB2 TYR A 61 -4.588 -4.492 2.201 1.00 73.42 H new ATOM 0 HB3 TYR A 61 -4.288 -3.218 1.037 1.00 73.42 H new ATOM 0 HD1 TYR A 61 -6.201 -2.251 -0.271 1.00 71.00 H new ATOM 0 HD2 TYR A 61 -6.857 -5.062 2.867 1.00 70.42 H new ATOM 0 HE1 TYR A 61 -8.563 -1.597 -0.179 1.00 34.20 H new ATOM 0 HE2 TYR A 61 -9.224 -4.408 2.956 1.00 41.04 H new ATOM 0 HH TYR A 61 -10.819 -3.117 2.129 1.00 44.43 H new ATOM 879 N GLU A 62 -2.595 -4.608 -1.154 1.00 4.25 N ATOM 880 CA GLU A 62 -1.169 -4.588 -1.503 1.00 24.54 C ATOM 881 C GLU A 62 -0.604 -3.153 -1.445 1.00 51.30 C ATOM 882 O GLU A 62 -1.339 -2.177 -1.623 1.00 14.33 O ATOM 883 CB GLU A 62 -0.970 -5.207 -2.899 1.00 64.01 C ATOM 884 CG GLU A 62 -1.747 -4.503 -4.010 1.00 31.11 C ATOM 885 CD GLU A 62 -1.739 -5.270 -5.323 1.00 73.32 C ATOM 886 OE1 GLU A 62 -0.757 -5.157 -6.083 1.00 53.30 O ATOM 887 OE2 GLU A 62 -2.722 -5.993 -5.602 1.00 65.01 O ATOM 0 H GLU A 62 -3.191 -4.107 -1.814 1.00 4.25 H new ATOM 0 HA GLU A 62 -0.619 -5.182 -0.773 1.00 24.54 H new ATOM 0 HB2 GLU A 62 0.092 -5.188 -3.145 1.00 64.01 H new ATOM 0 HB3 GLU A 62 -1.271 -6.254 -2.867 1.00 64.01 H new ATOM 0 HG2 GLU A 62 -2.778 -4.357 -3.688 1.00 31.11 H new ATOM 0 HG3 GLU A 62 -1.321 -3.513 -4.172 1.00 31.11 H new ATOM 894 N PRO A 63 0.711 -3.000 -1.173 1.00 4.33 N ATOM 895 CA PRO A 63 1.347 -1.676 -1.066 1.00 13.34 C ATOM 896 C PRO A 63 1.613 -1.018 -2.433 1.00 24.43 C ATOM 897 O PRO A 63 2.283 -1.591 -3.293 1.00 61.43 O ATOM 898 CB PRO A 63 2.666 -1.987 -0.350 1.00 35.04 C ATOM 899 CG PRO A 63 2.997 -3.383 -0.764 1.00 62.11 C ATOM 900 CD PRO A 63 1.677 -4.094 -0.945 1.00 70.14 C ATOM 0 HA PRO A 63 0.710 -0.962 -0.544 1.00 13.34 H new ATOM 0 HB2 PRO A 63 3.451 -1.290 -0.643 1.00 35.04 H new ATOM 0 HB3 PRO A 63 2.558 -1.909 0.732 1.00 35.04 H new ATOM 0 HG2 PRO A 63 3.572 -3.388 -1.690 1.00 62.11 H new ATOM 0 HG3 PRO A 63 3.606 -3.879 -0.008 1.00 62.11 H new ATOM 0 HD2 PRO A 63 1.707 -4.783 -1.789 1.00 70.14 H new ATOM 0 HD3 PRO A 63 1.415 -4.681 -0.064 1.00 70.14 H new ATOM 908 N ASP A 64 1.099 0.197 -2.609 1.00 3.24 N ATOM 909 CA ASP A 64 1.269 0.951 -3.858 1.00 51.50 C ATOM 910 C ASP A 64 2.523 1.840 -3.786 1.00 51.44 C ATOM 911 O ASP A 64 2.734 2.545 -2.796 1.00 35.32 O ATOM 912 CB ASP A 64 0.018 1.808 -4.106 1.00 14.34 C ATOM 913 CG ASP A 64 0.037 2.535 -5.443 1.00 23.21 C ATOM 914 OD1 ASP A 64 -0.043 1.866 -6.490 1.00 12.45 O ATOM 915 OD2 ASP A 64 0.085 3.783 -5.454 1.00 0.22 O ATOM 0 H ASP A 64 0.556 0.688 -1.898 1.00 3.24 H new ATOM 0 HA ASP A 64 1.398 0.252 -4.684 1.00 51.50 H new ATOM 0 HB2 ASP A 64 -0.865 1.170 -4.060 1.00 14.34 H new ATOM 0 HB3 ASP A 64 -0.076 2.540 -3.304 1.00 14.34 H new ATOM 920 N ASP A 65 3.350 1.814 -4.827 1.00 2.55 N ATOM 921 CA ASP A 65 4.589 2.596 -4.833 1.00 11.31 C ATOM 922 C ASP A 65 4.318 4.056 -5.227 1.00 53.01 C ATOM 923 O ASP A 65 3.978 4.362 -6.378 1.00 70.04 O ATOM 924 CB ASP A 65 5.610 1.972 -5.784 1.00 62.23 C ATOM 925 CG ASP A 65 5.935 0.535 -5.417 1.00 74.10 C ATOM 926 OD1 ASP A 65 6.534 0.307 -4.345 1.00 35.44 O ATOM 927 OD2 ASP A 65 5.606 -0.378 -6.205 1.00 74.41 O ATOM 0 H ASP A 65 3.190 1.266 -5.672 1.00 2.55 H new ATOM 0 HA ASP A 65 4.998 2.586 -3.823 1.00 11.31 H new ATOM 0 HB2 ASP A 65 5.223 2.006 -6.802 1.00 62.23 H new ATOM 0 HB3 ASP A 65 6.525 2.564 -5.771 1.00 62.23 H new