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 -165:sc= -2.3! (180deg=-3.68!) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.423 (180deg=-0.337) USER MOD Single : A 21 ASN : amide:sc= 0.0735 K(o=0.073,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -120:sc= 1.6 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.349 K(o=-0.35,f=-1.6) USER MOD Single : A 55 ASN : amide:sc= -0.0875 K(o=-0.087,f=-2.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.279 10.291 -4.710 1.00 55.05 N ATOM 148 CA GLU A 11 -3.974 9.119 -4.159 1.00 11.03 C ATOM 149 C GLU A 11 -3.330 8.585 -2.868 1.00 21.41 C ATOM 150 O GLU A 11 -4.016 8.021 -2.024 1.00 64.33 O ATOM 151 CB GLU A 11 -4.006 7.997 -5.200 1.00 63.33 C ATOM 152 CG GLU A 11 -4.776 8.339 -6.470 1.00 43.41 C ATOM 153 CD GLU A 11 -4.791 7.185 -7.463 1.00 41.44 C ATOM 154 OE1 GLU A 11 -5.510 6.194 -7.216 1.00 74.03 O ATOM 155 OE2 GLU A 11 -4.083 7.261 -8.488 1.00 11.20 O ATOM 0 HA GLU A 11 -4.983 9.447 -3.909 1.00 11.03 H new ATOM 0 HB2 GLU A 11 -2.982 7.738 -5.469 1.00 63.33 H new ATOM 0 HB3 GLU A 11 -4.451 7.111 -4.748 1.00 63.33 H new ATOM 0 HG2 GLU A 11 -5.800 8.606 -6.211 1.00 43.41 H new ATOM 0 HG3 GLU A 11 -4.328 9.214 -6.940 1.00 43.41 H new ATOM 162 N ALA A 12 -2.022 8.754 -2.717 1.00 10.11 N ATOM 163 CA ALA A 12 -1.292 8.153 -1.589 1.00 64.12 C ATOM 164 C ALA A 12 -1.262 9.063 -0.354 1.00 42.22 C ATOM 165 O ALA A 12 -1.652 10.230 -0.410 1.00 11.43 O ATOM 166 CB ALA A 12 0.130 7.811 -2.015 1.00 51.20 C ATOM 0 H ALA A 12 -1.440 9.298 -3.354 1.00 10.11 H new ATOM 0 HA ALA A 12 -1.826 7.245 -1.307 1.00 64.12 H new ATOM 0 HB1 ALA A 12 0.664 7.367 -1.175 1.00 51.20 H new ATOM 0 HB2 ALA A 12 0.101 7.102 -2.843 1.00 51.20 H new ATOM 0 HB3 ALA A 12 0.643 8.719 -2.332 1.00 51.20 H new ATOM 172 N CYS A 13 -0.780 8.515 0.762 1.00 72.10 N ATOM 173 CA CYS A 13 -0.659 9.270 2.016 1.00 14.13 C ATOM 174 C CYS A 13 0.778 9.768 2.220 1.00 14.44 C ATOM 175 O CYS A 13 1.738 9.023 2.026 1.00 53.44 O ATOM 176 CB CYS A 13 -1.067 8.393 3.212 1.00 73.41 C ATOM 177 SG CYS A 13 -2.841 7.959 3.272 1.00 64.52 S ATOM 0 H CYS A 13 -0.465 7.547 0.826 1.00 72.10 H new ATOM 0 HA CYS A 13 -1.326 10.130 1.952 1.00 14.13 H new ATOM 0 HB2 CYS A 13 -0.483 7.473 3.186 1.00 73.41 H new ATOM 0 HB3 CYS A 13 -0.803 8.913 4.133 1.00 73.41 H new ATOM 182 N LYS A 14 0.920 11.023 2.631 1.00 52.52 N ATOM 183 CA LYS A 14 2.240 11.628 2.839 1.00 33.32 C ATOM 184 C LYS A 14 2.979 10.979 4.025 1.00 11.25 C ATOM 185 O LYS A 14 2.496 10.997 5.155 1.00 32.11 O ATOM 186 CB LYS A 14 2.082 13.137 3.070 1.00 5.14 C ATOM 187 CG LYS A 14 3.380 13.866 3.418 1.00 75.34 C ATOM 188 CD LYS A 14 3.133 15.350 3.678 1.00 33.43 C ATOM 189 CE LYS A 14 4.379 16.058 4.199 1.00 41.22 C ATOM 190 NZ LYS A 14 4.109 17.486 4.512 1.00 71.14 N ATOM 0 H LYS A 14 0.138 11.647 2.829 1.00 52.52 H new ATOM 0 HA LYS A 14 2.840 11.456 1.946 1.00 33.32 H new ATOM 0 HB2 LYS A 14 1.658 13.586 2.172 1.00 5.14 H new ATOM 0 HB3 LYS A 14 1.365 13.295 3.875 1.00 5.14 H new ATOM 0 HG2 LYS A 14 3.830 13.410 4.300 1.00 75.34 H new ATOM 0 HG3 LYS A 14 4.093 13.752 2.602 1.00 75.34 H new ATOM 0 HD2 LYS A 14 2.804 15.829 2.756 1.00 33.43 H new ATOM 0 HD3 LYS A 14 2.325 15.461 4.401 1.00 33.43 H new ATOM 0 HE2 LYS A 14 4.738 15.551 5.094 1.00 41.22 H new ATOM 0 HE3 LYS A 14 5.173 15.992 3.455 1.00 41.22 H new ATOM 0 HZ1 LYS A 14 4.979 17.935 4.863 1.00 71.14 H new ATOM 0 HZ2 LYS A 14 3.790 17.976 3.652 1.00 71.14 H new ATOM 0 HZ3 LYS A 14 3.369 17.548 5.240 1.00 71.14 H new ATOM 204 N GLY A 15 4.146 10.397 3.753 1.00 34.10 N ATOM 205 CA GLY A 15 4.954 9.782 4.807 1.00 23.41 C ATOM 206 C GLY A 15 4.448 8.412 5.262 1.00 72.51 C ATOM 207 O GLY A 15 5.017 7.809 6.175 1.00 42.32 O ATOM 0 H GLY A 15 4.552 10.338 2.819 1.00 34.10 H new ATOM 0 HA2 GLY A 15 5.979 9.679 4.451 1.00 23.41 H new ATOM 0 HA3 GLY A 15 4.981 10.451 5.667 1.00 23.41 H new ATOM 211 N GLU A 16 3.385 7.916 4.634 1.00 41.22 N ATOM 212 CA GLU A 16 2.803 6.609 4.982 1.00 74.30 C ATOM 213 C GLU A 16 2.506 5.794 3.713 1.00 52.51 C ATOM 214 O GLU A 16 2.422 6.350 2.618 1.00 4.21 O ATOM 215 CB GLU A 16 1.534 6.794 5.837 1.00 54.22 C ATOM 216 CG GLU A 16 1.783 7.596 7.117 1.00 73.23 C ATOM 217 CD GLU A 16 0.590 7.637 8.062 1.00 33.43 C ATOM 218 OE1 GLU A 16 -0.562 7.606 7.585 1.00 71.44 O ATOM 219 OE2 GLU A 16 0.807 7.728 9.296 1.00 31.42 O ATOM 0 H GLU A 16 2.902 8.398 3.876 1.00 41.22 H new ATOM 0 HA GLU A 16 3.529 6.051 5.574 1.00 74.30 H new ATOM 0 HB2 GLU A 16 0.773 7.298 5.242 1.00 54.22 H new ATOM 0 HB3 GLU A 16 1.135 5.815 6.101 1.00 54.22 H new ATOM 0 HG2 GLU A 16 2.636 7.167 7.643 1.00 73.23 H new ATOM 0 HG3 GLU A 16 2.056 8.616 6.847 1.00 73.23 H new ATOM 226 N MET A 17 2.340 4.480 3.856 1.00 62.10 N ATOM 227 CA MET A 17 2.281 3.587 2.690 1.00 11.35 C ATOM 228 C MET A 17 0.852 3.397 2.160 1.00 3.23 C ATOM 229 O MET A 17 -0.126 3.471 2.905 1.00 22.53 O ATOM 230 CB MET A 17 2.871 2.218 3.040 1.00 62.35 C ATOM 231 CG MET A 17 4.295 2.266 3.578 1.00 35.44 C ATOM 232 SD MET A 17 4.931 0.618 3.930 1.00 3.42 S ATOM 233 CE MET A 17 3.556 -0.067 4.849 1.00 72.44 C ATOM 0 H MET A 17 2.244 4.010 4.756 1.00 62.10 H new ATOM 0 HA MET A 17 2.867 4.063 1.904 1.00 11.35 H new ATOM 0 HB2 MET A 17 2.231 1.739 3.781 1.00 62.35 H new ATOM 0 HB3 MET A 17 2.853 1.590 2.150 1.00 62.35 H new ATOM 0 HG2 MET A 17 4.942 2.758 2.852 1.00 35.44 H new ATOM 0 HG3 MET A 17 4.321 2.868 4.487 1.00 35.44 H new ATOM 0 HE1 MET A 17 3.878 -0.970 5.367 1.00 72.44 H new ATOM 0 HE2 MET A 17 3.206 0.664 5.578 1.00 72.44 H new ATOM 0 HE3 MET A 17 2.746 -0.312 4.163 1.00 72.44 H new ATOM 243 N LYS A 18 0.757 3.126 0.861 1.00 71.02 N ATOM 244 CA LYS A 18 -0.527 2.995 0.168 1.00 11.54 C ATOM 245 C LYS A 18 -0.821 1.533 -0.213 1.00 61.15 C ATOM 246 O LYS A 18 -0.129 0.941 -1.045 1.00 63.43 O ATOM 247 CB LYS A 18 -0.499 3.878 -1.086 1.00 1.24 C ATOM 248 CG LYS A 18 -1.737 3.775 -1.968 1.00 22.33 C ATOM 249 CD LYS A 18 -1.571 4.596 -3.242 1.00 4.13 C ATOM 250 CE LYS A 18 -2.745 4.436 -4.200 1.00 14.44 C ATOM 251 NZ LYS A 18 -2.475 5.104 -5.499 1.00 13.41 N ATOM 0 H LYS A 18 1.567 2.990 0.256 1.00 71.02 H new ATOM 0 HA LYS A 18 -1.324 3.317 0.838 1.00 11.54 H new ATOM 0 HB2 LYS A 18 -0.374 4.916 -0.779 1.00 1.24 H new ATOM 0 HB3 LYS A 18 0.376 3.614 -1.680 1.00 1.24 H new ATOM 0 HG2 LYS A 18 -1.919 2.731 -2.225 1.00 22.33 H new ATOM 0 HG3 LYS A 18 -2.610 4.125 -1.417 1.00 22.33 H new ATOM 0 HD2 LYS A 18 -1.462 5.648 -2.980 1.00 4.13 H new ATOM 0 HD3 LYS A 18 -0.652 4.296 -3.746 1.00 4.13 H new ATOM 0 HE2 LYS A 18 -2.940 3.377 -4.367 1.00 14.44 H new ATOM 0 HE3 LYS A 18 -3.644 4.858 -3.751 1.00 14.44 H new ATOM 0 HZ1 LYS A 18 -3.375 5.309 -5.978 1.00 13.41 H new ATOM 0 HZ2 LYS A 18 -1.961 5.993 -5.332 1.00 13.41 H new ATOM 0 HZ3 LYS A 18 -1.899 4.478 -6.098 1.00 13.41 H new ATOM 265 N CYS A 19 -1.851 0.958 0.407 1.00 3.12 N ATOM 266 CA CYS A 19 -2.283 -0.417 0.111 1.00 53.14 C ATOM 267 C CYS A 19 -3.615 -0.413 -0.649 1.00 53.23 C ATOM 268 O CYS A 19 -4.640 0.013 -0.112 1.00 15.52 O ATOM 269 CB CYS A 19 -2.449 -1.223 1.404 1.00 40.42 C ATOM 270 SG CYS A 19 -0.995 -1.192 2.501 1.00 2.03 S ATOM 0 H CYS A 19 -2.408 1.423 1.123 1.00 3.12 H new ATOM 0 HA CYS A 19 -1.514 -0.880 -0.507 1.00 53.14 H new ATOM 0 HB2 CYS A 19 -3.310 -0.837 1.950 1.00 40.42 H new ATOM 0 HB3 CYS A 19 -2.673 -2.258 1.146 1.00 40.42 H new ATOM 275 N ILE A 20 -3.604 -0.889 -1.892 1.00 61.12 N ATOM 276 CA ILE A 20 -4.814 -0.919 -2.728 1.00 31.25 C ATOM 277 C ILE A 20 -5.010 -2.285 -3.395 1.00 63.53 C ATOM 278 O ILE A 20 -4.089 -3.095 -3.468 1.00 50.31 O ATOM 279 CB ILE A 20 -4.782 0.160 -3.841 1.00 12.53 C ATOM 280 CG1 ILE A 20 -3.597 -0.078 -4.792 1.00 53.34 C ATOM 281 CG2 ILE A 20 -4.717 1.558 -3.236 1.00 20.23 C ATOM 282 CD1 ILE A 20 -3.586 0.841 -5.997 1.00 11.14 C ATOM 0 H ILE A 20 -2.771 -1.261 -2.348 1.00 61.12 H new ATOM 0 HA ILE A 20 -5.643 -0.716 -2.050 1.00 31.25 H new ATOM 0 HB ILE A 20 -5.704 0.083 -4.418 1.00 12.53 H new ATOM 0 HG12 ILE A 20 -2.667 0.053 -4.239 1.00 53.34 H new ATOM 0 HG13 ILE A 20 -3.621 -1.112 -5.136 1.00 53.34 H new ATOM 0 HG21 ILE A 20 -4.695 2.299 -4.035 1.00 20.23 H new ATOM 0 HG22 ILE A 20 -5.594 1.725 -2.610 1.00 20.23 H new ATOM 0 HG23 ILE A 20 -3.816 1.651 -2.630 1.00 20.23 H new ATOM 0 HD11 ILE A 20 -2.721 0.613 -6.620 1.00 11.14 H new ATOM 0 HD12 ILE A 20 -4.499 0.694 -6.575 1.00 11.14 H new ATOM 0 HD13 ILE A 20 -3.530 1.877 -5.664 1.00 11.14 H new ATOM 294 N ASN A 21 -6.225 -2.540 -3.868 1.00 34.11 N ATOM 295 CA ASN A 21 -6.517 -3.748 -4.643 1.00 12.32 C ATOM 296 C ASN A 21 -7.237 -3.397 -5.953 1.00 43.24 C ATOM 297 O ASN A 21 -7.774 -2.295 -6.105 1.00 71.10 O ATOM 298 CB ASN A 21 -7.351 -4.733 -3.807 1.00 64.34 C ATOM 299 CG ASN A 21 -8.666 -4.143 -3.317 1.00 53.10 C ATOM 300 OD1 ASN A 21 -9.281 -3.323 -3.981 1.00 51.33 O ATOM 301 ND2 ASN A 21 -9.104 -4.557 -2.147 1.00 34.13 N ATOM 0 H ASN A 21 -7.028 -1.926 -3.730 1.00 34.11 H new ATOM 0 HA ASN A 21 -5.572 -4.228 -4.899 1.00 12.32 H new ATOM 0 HB2 ASN A 21 -7.559 -5.620 -4.405 1.00 64.34 H new ATOM 0 HB3 ASN A 21 -6.764 -5.058 -2.948 1.00 64.34 H new ATOM 0 HD21 ASN A 21 -9.979 -4.192 -1.772 1.00 34.13 H new ATOM 0 HD22 ASN A 21 -8.568 -5.243 -1.615 1.00 34.13 H new ATOM 308 N HIS A 22 -7.260 -4.338 -6.894 1.00 55.14 N ATOM 309 CA HIS A 22 -7.918 -4.113 -8.189 1.00 3.43 C ATOM 310 C HIS A 22 -9.450 -4.012 -8.038 1.00 15.32 C ATOM 311 O HIS A 22 -10.153 -3.649 -8.979 1.00 11.14 O ATOM 312 CB HIS A 22 -7.547 -5.221 -9.181 1.00 21.41 C ATOM 313 CG HIS A 22 -6.069 -5.335 -9.427 1.00 24.10 C ATOM 314 ND1 HIS A 22 -5.247 -6.160 -8.693 1.00 64.13 N ATOM 315 CD2 HIS A 22 -5.261 -4.705 -10.317 1.00 34.31 C ATOM 316 CE1 HIS A 22 -4.005 -6.037 -9.116 1.00 51.52 C ATOM 317 NE2 HIS A 22 -3.985 -5.162 -10.100 1.00 50.25 N ATOM 0 H HIS A 22 -6.835 -5.259 -6.790 1.00 55.14 H new ATOM 0 HA HIS A 22 -7.561 -3.160 -8.579 1.00 3.43 H new ATOM 0 HB2 HIS A 22 -7.919 -6.174 -8.805 1.00 21.41 H new ATOM 0 HB3 HIS A 22 -8.052 -5.033 -10.129 1.00 21.41 H new ATOM 0 HD2 HIS A 22 -5.565 -3.980 -11.057 1.00 34.31 H new ATOM 0 HE1 HIS A 22 -3.149 -6.564 -8.722 1.00 51.52 H new ATOM 0 HE2 HIS A 22 -3.155 -4.871 -10.617 1.00 50.25 H new ATOM 326 N TYR A 23 -9.951 -4.340 -6.845 1.00 71.45 N ATOM 327 CA TYR A 23 -11.375 -4.181 -6.514 1.00 43.31 C ATOM 328 C TYR A 23 -11.752 -2.694 -6.373 1.00 5.01 C ATOM 329 O TYR A 23 -12.883 -2.299 -6.660 1.00 23.05 O ATOM 330 CB TYR A 23 -11.686 -4.936 -5.208 1.00 52.35 C ATOM 331 CG TYR A 23 -13.073 -4.680 -4.641 1.00 15.34 C ATOM 332 CD1 TYR A 23 -14.181 -5.372 -5.115 1.00 55.24 C ATOM 333 CD2 TYR A 23 -13.269 -3.751 -3.622 1.00 31.14 C ATOM 334 CE1 TYR A 23 -15.440 -5.150 -4.593 1.00 61.32 C ATOM 335 CE2 TYR A 23 -14.525 -3.521 -3.097 1.00 52.51 C ATOM 336 CZ TYR A 23 -15.606 -4.223 -3.585 1.00 1.33 C ATOM 337 OH TYR A 23 -16.856 -4.007 -3.051 1.00 73.14 O ATOM 0 H TYR A 23 -9.389 -4.721 -6.084 1.00 71.45 H new ATOM 0 HA TYR A 23 -11.969 -4.599 -7.327 1.00 43.31 H new ATOM 0 HB2 TYR A 23 -11.573 -6.005 -5.387 1.00 52.35 H new ATOM 0 HB3 TYR A 23 -10.945 -4.658 -4.458 1.00 52.35 H new ATOM 0 HD1 TYR A 23 -14.055 -6.097 -5.906 1.00 55.24 H new ATOM 0 HD2 TYR A 23 -12.424 -3.201 -3.236 1.00 31.14 H new ATOM 0 HE1 TYR A 23 -16.290 -5.699 -4.972 1.00 61.32 H new ATOM 0 HE2 TYR A 23 -14.660 -2.795 -2.309 1.00 52.51 H new ATOM 0 HH TYR A 23 -16.799 -3.324 -2.351 1.00 73.14 H new ATOM 347 N GLY A 24 -10.796 -1.872 -5.939 1.00 4.51 N ATOM 348 CA GLY A 24 -11.054 -0.442 -5.748 1.00 43.41 C ATOM 349 C GLY A 24 -10.956 0.000 -4.287 1.00 64.42 C ATOM 350 O GLY A 24 -11.330 1.124 -3.943 1.00 20.11 O ATOM 0 H GLY A 24 -9.845 -2.166 -5.715 1.00 4.51 H new ATOM 0 HA2 GLY A 24 -10.342 0.131 -6.342 1.00 43.41 H new ATOM 0 HA3 GLY A 24 -12.049 -0.206 -6.126 1.00 43.41 H new ATOM 354 N GLY A 25 -10.459 -0.893 -3.434 1.00 21.41 N ATOM 355 CA GLY A 25 -10.268 -0.583 -2.021 1.00 61.54 C ATOM 356 C GLY A 25 -8.946 0.132 -1.744 1.00 32.43 C ATOM 357 O GLY A 25 -7.914 -0.210 -2.326 1.00 12.12 O ATOM 0 H GLY A 25 -10.181 -1.838 -3.698 1.00 21.41 H new ATOM 0 HA2 GLY A 25 -11.092 0.041 -1.676 1.00 61.54 H new ATOM 0 HA3 GLY A 25 -10.304 -1.507 -1.443 1.00 61.54 H new ATOM 361 N TYR A 26 -8.981 1.117 -0.851 1.00 2.40 N ATOM 362 CA TYR A 26 -7.802 1.928 -0.525 1.00 12.42 C ATOM 363 C TYR A 26 -7.584 2.032 1.001 1.00 10.41 C ATOM 364 O TYR A 26 -8.487 2.428 1.741 1.00 33.11 O ATOM 365 CB TYR A 26 -7.975 3.325 -1.146 1.00 64.53 C ATOM 366 CG TYR A 26 -6.951 4.354 -0.694 1.00 15.42 C ATOM 367 CD1 TYR A 26 -5.710 4.456 -1.314 1.00 13.15 C ATOM 368 CD2 TYR A 26 -7.237 5.231 0.351 1.00 10.42 C ATOM 369 CE1 TYR A 26 -4.785 5.394 -0.900 1.00 72.41 C ATOM 370 CE2 TYR A 26 -6.316 6.169 0.765 1.00 44.40 C ATOM 371 CZ TYR A 26 -5.094 6.248 0.138 1.00 31.15 C ATOM 372 OH TYR A 26 -4.181 7.188 0.549 1.00 52.11 O ATOM 0 H TYR A 26 -9.820 1.378 -0.333 1.00 2.40 H new ATOM 0 HA TYR A 26 -6.917 1.445 -0.939 1.00 12.42 H new ATOM 0 HB2 TYR A 26 -7.924 3.234 -2.231 1.00 64.53 H new ATOM 0 HB3 TYR A 26 -8.972 3.694 -0.904 1.00 64.53 H new ATOM 0 HD1 TYR A 26 -5.467 3.792 -2.131 1.00 13.15 H new ATOM 0 HD2 TYR A 26 -8.196 5.175 0.844 1.00 10.42 H new ATOM 0 HE1 TYR A 26 -3.823 5.459 -1.387 1.00 72.41 H new ATOM 0 HE2 TYR A 26 -6.553 6.839 1.578 1.00 44.40 H new ATOM 0 HH TYR A 26 -3.952 7.033 1.489 1.00 52.11 H new ATOM 382 N LEU A 27 -6.382 1.669 1.456 1.00 62.40 N ATOM 383 CA LEU A 27 -6.002 1.772 2.878 1.00 74.43 C ATOM 384 C LEU A 27 -4.546 2.248 3.023 1.00 31.41 C ATOM 385 O LEU A 27 -3.673 1.805 2.282 1.00 43.55 O ATOM 386 CB LEU A 27 -6.152 0.412 3.581 1.00 62.25 C ATOM 387 CG LEU A 27 -7.580 -0.150 3.680 1.00 25.21 C ATOM 388 CD1 LEU A 27 -7.560 -1.540 4.313 1.00 13.34 C ATOM 389 CD2 LEU A 27 -8.479 0.794 4.479 1.00 23.50 C ATOM 0 H LEU A 27 -5.645 1.297 0.858 1.00 62.40 H new ATOM 0 HA LEU A 27 -6.668 2.499 3.343 1.00 74.43 H new ATOM 0 HB2 LEU A 27 -5.534 -0.315 3.055 1.00 62.25 H new ATOM 0 HB3 LEU A 27 -5.749 0.502 4.590 1.00 62.25 H new ATOM 0 HG LEU A 27 -7.988 -0.234 2.673 1.00 25.21 H new ATOM 0 HD11 LEU A 27 -8.578 -1.925 4.377 1.00 13.34 H new ATOM 0 HD12 LEU A 27 -6.956 -2.210 3.701 1.00 13.34 H new ATOM 0 HD13 LEU A 27 -7.132 -1.478 5.314 1.00 13.34 H new ATOM 0 HD21 LEU A 27 -9.484 0.377 4.537 1.00 23.50 H new ATOM 0 HD22 LEU A 27 -8.078 0.914 5.485 1.00 23.50 H new ATOM 0 HD23 LEU A 27 -8.517 1.765 3.985 1.00 23.50 H new ATOM 401 N CYS A 28 -4.285 3.145 3.976 1.00 52.22 N ATOM 402 CA CYS A 28 -2.906 3.587 4.258 1.00 3.13 C ATOM 403 C CYS A 28 -2.355 2.933 5.532 1.00 73.42 C ATOM 404 O CYS A 28 -3.048 2.834 6.547 1.00 63.14 O ATOM 405 CB CYS A 28 -2.814 5.117 4.374 1.00 22.12 C ATOM 406 SG CYS A 28 -2.888 5.989 2.771 1.00 12.15 S ATOM 0 H CYS A 28 -4.997 3.579 4.563 1.00 52.22 H new ATOM 0 HA CYS A 28 -2.296 3.268 3.413 1.00 3.13 H new ATOM 0 HB2 CYS A 28 -3.627 5.473 5.007 1.00 22.12 H new ATOM 0 HB3 CYS A 28 -1.882 5.378 4.875 1.00 22.12 H new ATOM 411 N LEU A 29 -1.105 2.477 5.469 1.00 23.15 N ATOM 412 CA LEU A 29 -0.451 1.823 6.612 1.00 20.31 C ATOM 413 C LEU A 29 0.708 2.678 7.154 1.00 50.34 C ATOM 414 O LEU A 29 1.337 3.436 6.410 1.00 10.01 O ATOM 415 CB LEU A 29 0.070 0.431 6.209 1.00 3.00 C ATOM 416 CG LEU A 29 -1.005 -0.583 5.783 1.00 64.22 C ATOM 417 CD1 LEU A 29 -0.380 -1.944 5.498 1.00 14.41 C ATOM 418 CD2 LEU A 29 -2.092 -0.706 6.846 1.00 65.30 C ATOM 0 H LEU A 29 -0.519 2.547 4.637 1.00 23.15 H new ATOM 0 HA LEU A 29 -1.194 1.712 7.401 1.00 20.31 H new ATOM 0 HB2 LEU A 29 0.777 0.551 5.388 1.00 3.00 H new ATOM 0 HB3 LEU A 29 0.625 0.013 7.049 1.00 3.00 H new ATOM 0 HG LEU A 29 -1.467 -0.217 4.866 1.00 64.22 H new ATOM 0 HD11 LEU A 29 -1.158 -2.646 5.198 1.00 14.41 H new ATOM 0 HD12 LEU A 29 0.351 -1.848 4.695 1.00 14.41 H new ATOM 0 HD13 LEU A 29 0.115 -2.313 6.397 1.00 14.41 H new ATOM 0 HD21 LEU A 29 -2.840 -1.429 6.520 1.00 65.30 H new ATOM 0 HD22 LEU A 29 -1.648 -1.041 7.783 1.00 65.30 H new ATOM 0 HD23 LEU A 29 -2.566 0.264 6.995 1.00 65.30 H new ATOM 430 N PRO A 30 1.007 2.564 8.466 1.00 62.52 N ATOM 431 CA PRO A 30 2.091 3.331 9.108 1.00 32.41 C ATOM 432 C PRO A 30 3.478 3.041 8.502 1.00 61.42 C ATOM 433 O PRO A 30 3.772 1.913 8.099 1.00 53.03 O ATOM 434 CB PRO A 30 2.041 2.872 10.578 1.00 53.54 C ATOM 435 CG PRO A 30 1.307 1.574 10.555 1.00 44.22 C ATOM 436 CD PRO A 30 0.314 1.687 9.430 1.00 1.12 C ATOM 0 HA PRO A 30 1.950 4.403 8.974 1.00 32.41 H new ATOM 0 HB2 PRO A 30 3.044 2.751 10.987 1.00 53.54 H new ATOM 0 HB3 PRO A 30 1.528 3.604 11.202 1.00 53.54 H new ATOM 0 HG2 PRO A 30 1.990 0.741 10.392 1.00 44.22 H new ATOM 0 HG3 PRO A 30 0.804 1.392 11.505 1.00 44.22 H new ATOM 0 HD2 PRO A 30 0.082 0.714 8.997 1.00 1.12 H new ATOM 0 HD3 PRO A 30 -0.629 2.120 9.765 1.00 1.12 H new ATOM 444 N ARG A 31 4.340 4.060 8.477 1.00 74.11 N ATOM 445 CA ARG A 31 5.690 3.933 7.900 1.00 13.53 C ATOM 446 C ARG A 31 6.626 3.101 8.808 1.00 21.13 C ATOM 447 O ARG A 31 7.829 2.984 8.556 1.00 21.54 O ATOM 448 CB ARG A 31 6.277 5.331 7.645 1.00 13.42 C ATOM 449 CG ARG A 31 7.611 5.322 6.904 1.00 51.21 C ATOM 450 CD ARG A 31 8.112 6.731 6.612 1.00 14.44 C ATOM 451 NE ARG A 31 9.478 6.730 6.098 1.00 52.43 N ATOM 452 CZ ARG A 31 9.790 6.727 4.834 1.00 61.21 C ATOM 453 NH1 ARG A 31 8.869 6.702 3.921 1.00 2.14 N ATOM 454 NH2 ARG A 31 11.033 6.741 4.482 1.00 62.31 N ATOM 0 H ARG A 31 4.131 4.986 8.849 1.00 74.11 H new ATOM 0 HA ARG A 31 5.608 3.400 6.953 1.00 13.53 H new ATOM 0 HB2 ARG A 31 5.559 5.915 7.070 1.00 13.42 H new ATOM 0 HB3 ARG A 31 6.408 5.838 8.601 1.00 13.42 H new ATOM 0 HG2 ARG A 31 8.353 4.790 7.500 1.00 51.21 H new ATOM 0 HG3 ARG A 31 7.502 4.775 5.968 1.00 51.21 H new ATOM 0 HD2 ARG A 31 7.452 7.207 5.887 1.00 14.44 H new ATOM 0 HD3 ARG A 31 8.068 7.328 7.523 1.00 14.44 H new ATOM 0 HE ARG A 31 10.240 6.732 6.776 1.00 52.43 H new ATOM 0 HH11 ARG A 31 7.885 6.684 4.189 1.00 2.14 H new ATOM 0 HH12 ARG A 31 9.129 6.700 2.935 1.00 2.14 H new ATOM 0 HH21 ARG A 31 11.764 6.754 5.193 1.00 62.31 H new ATOM 0 HH22 ARG A 31 11.283 6.739 3.493 1.00 62.31 H new ATOM 468 N SER A 32 6.065 2.526 9.870 1.00 45.34 N ATOM 469 CA SER A 32 6.807 1.609 10.742 1.00 41.43 C ATOM 470 C SER A 32 7.277 0.371 9.964 1.00 10.40 C ATOM 471 O SER A 32 8.280 -0.260 10.315 1.00 23.30 O ATOM 472 CB SER A 32 5.937 1.185 11.934 1.00 44.30 C ATOM 473 OG SER A 32 5.480 2.317 12.665 1.00 40.30 O ATOM 0 H SER A 32 5.096 2.678 10.150 1.00 45.34 H new ATOM 0 HA SER A 32 7.687 2.134 11.115 1.00 41.43 H new ATOM 0 HB2 SER A 32 5.083 0.610 11.578 1.00 44.30 H new ATOM 0 HB3 SER A 32 6.510 0.531 12.592 1.00 44.30 H new ATOM 0 HG SER A 32 4.927 2.019 13.417 1.00 40.30 H new ATOM 479 N ALA A 33 6.553 0.041 8.897 1.00 21.22 N ATOM 480 CA ALA A 33 6.949 -1.038 7.986 1.00 10.42 C ATOM 481 C ALA A 33 7.864 -0.503 6.871 1.00 15.11 C ATOM 482 O ALA A 33 7.665 0.604 6.368 1.00 41.24 O ATOM 483 CB ALA A 33 5.717 -1.707 7.391 1.00 52.23 C ATOM 0 H ALA A 33 5.683 0.507 8.638 1.00 21.22 H new ATOM 0 HA ALA A 33 7.507 -1.781 8.556 1.00 10.42 H new ATOM 0 HB1 ALA A 33 6.026 -2.506 6.717 1.00 52.23 H new ATOM 0 HB2 ALA A 33 5.107 -2.124 8.192 1.00 52.23 H new ATOM 0 HB3 ALA A 33 5.135 -0.970 6.837 1.00 52.23 H new ATOM 753 N HIS A 53 8.641 -6.915 -3.542 1.00 41.30 N ATOM 754 CA HIS A 53 8.210 -5.944 -2.531 1.00 11.23 C ATOM 755 C HIS A 53 7.850 -6.664 -1.218 1.00 43.31 C ATOM 756 O HIS A 53 7.331 -7.779 -1.240 1.00 21.11 O ATOM 757 CB HIS A 53 7.003 -5.140 -3.038 1.00 71.10 C ATOM 758 CG HIS A 53 7.333 -4.142 -4.111 1.00 50.34 C ATOM 759 ND1 HIS A 53 7.692 -4.498 -5.390 1.00 31.15 N ATOM 760 CD2 HIS A 53 7.346 -2.786 -4.087 1.00 72.43 C ATOM 761 CE1 HIS A 53 7.913 -3.412 -6.103 1.00 13.50 C ATOM 762 NE2 HIS A 53 7.709 -2.359 -5.340 1.00 41.14 N ATOM 0 HA HIS A 53 9.034 -5.256 -2.342 1.00 11.23 H new ATOM 0 HB2 HIS A 53 6.254 -5.833 -3.421 1.00 71.10 H new ATOM 0 HB3 HIS A 53 6.551 -4.615 -2.196 1.00 71.10 H new ATOM 0 HD2 HIS A 53 7.114 -2.159 -3.239 1.00 72.43 H new ATOM 0 HE1 HIS A 53 8.212 -3.390 -7.141 1.00 13.50 H new ATOM 0 HE2 HIS A 53 7.805 -1.386 -5.632 1.00 41.14 H new ATOM 771 N PRO A 54 8.107 -6.027 -0.056 1.00 2.31 N ATOM 772 CA PRO A 54 7.829 -6.632 1.264 1.00 70.24 C ATOM 773 C PRO A 54 6.339 -6.968 1.467 1.00 12.04 C ATOM 774 O PRO A 54 5.995 -7.883 2.217 1.00 74.11 O ATOM 775 CB PRO A 54 8.291 -5.552 2.261 1.00 62.10 C ATOM 776 CG PRO A 54 8.305 -4.284 1.474 1.00 12.14 C ATOM 777 CD PRO A 54 8.682 -4.676 0.073 1.00 63.45 C ATOM 0 HA PRO A 54 8.341 -7.586 1.386 1.00 70.24 H new ATOM 0 HB2 PRO A 54 7.612 -5.482 3.111 1.00 62.10 H new ATOM 0 HB3 PRO A 54 9.279 -5.780 2.661 1.00 62.10 H new ATOM 0 HG2 PRO A 54 7.329 -3.800 1.495 1.00 12.14 H new ATOM 0 HG3 PRO A 54 9.022 -3.575 1.888 1.00 12.14 H new ATOM 0 HD2 PRO A 54 8.268 -3.988 -0.664 1.00 63.45 H new ATOM 0 HD3 PRO A 54 9.763 -4.682 -0.068 1.00 63.45 H new ATOM 785 N ASN A 55 5.468 -6.213 0.792 1.00 43.20 N ATOM 786 CA ASN A 55 4.011 -6.368 0.928 1.00 65.34 C ATOM 787 C ASN A 55 3.544 -6.326 2.399 1.00 53.20 C ATOM 788 O ASN A 55 2.956 -7.285 2.901 1.00 22.43 O ATOM 789 CB ASN A 55 3.540 -7.667 0.252 1.00 31.51 C ATOM 790 CG ASN A 55 3.671 -7.613 -1.259 1.00 61.42 C ATOM 791 OD1 ASN A 55 4.523 -6.915 -1.800 1.00 0.14 O ATOM 792 ND2 ASN A 55 2.832 -8.351 -1.952 1.00 54.02 N ATOM 0 H ASN A 55 5.747 -5.481 0.139 1.00 43.20 H new ATOM 0 HA ASN A 55 3.554 -5.516 0.424 1.00 65.34 H new ATOM 0 HB2 ASN A 55 4.123 -8.505 0.635 1.00 31.51 H new ATOM 0 HB3 ASN A 55 2.500 -7.855 0.517 1.00 31.51 H new ATOM 0 HD21 ASN A 55 2.878 -8.355 -2.971 1.00 54.02 H new ATOM 0 HD22 ASN A 55 2.136 -8.920 -1.471 1.00 54.02 H new ATOM 799 N PRO A 56 3.786 -5.203 3.105 1.00 23.32 N ATOM 800 CA PRO A 56 3.308 -5.013 4.489 1.00 33.14 C ATOM 801 C PRO A 56 1.778 -5.106 4.593 1.00 12.20 C ATOM 802 O PRO A 56 1.222 -5.275 5.679 1.00 52.32 O ATOM 803 CB PRO A 56 3.796 -3.602 4.850 1.00 62.34 C ATOM 804 CG PRO A 56 4.921 -3.337 3.905 1.00 52.31 C ATOM 805 CD PRO A 56 4.542 -4.030 2.627 1.00 20.21 C ATOM 0 HA PRO A 56 3.683 -5.785 5.161 1.00 33.14 H new ATOM 0 HB2 PRO A 56 3.000 -2.866 4.735 1.00 62.34 H new ATOM 0 HB3 PRO A 56 4.129 -3.551 5.887 1.00 62.34 H new ATOM 0 HG2 PRO A 56 5.057 -2.267 3.746 1.00 52.31 H new ATOM 0 HG3 PRO A 56 5.862 -3.723 4.297 1.00 52.31 H new ATOM 0 HD2 PRO A 56 3.935 -3.392 1.985 1.00 20.21 H new ATOM 0 HD3 PRO A 56 5.419 -4.322 2.049 1.00 20.21 H new ATOM 813 N CYS A 57 1.111 -4.985 3.448 1.00 45.21 N ATOM 814 CA CYS A 57 -0.352 -5.038 3.377 1.00 71.43 C ATOM 815 C CYS A 57 -0.829 -6.494 3.233 1.00 54.31 C ATOM 816 O CYS A 57 -0.249 -7.267 2.470 1.00 73.54 O ATOM 817 CB CYS A 57 -0.836 -4.218 2.172 1.00 21.11 C ATOM 818 SG CYS A 57 0.159 -2.722 1.835 1.00 2.11 S ATOM 0 H CYS A 57 1.565 -4.848 2.545 1.00 45.21 H new ATOM 0 HA CYS A 57 -0.765 -4.622 4.296 1.00 71.43 H new ATOM 0 HB2 CYS A 57 -0.827 -4.854 1.287 1.00 21.11 H new ATOM 0 HB3 CYS A 57 -1.871 -3.922 2.341 1.00 21.11 H new ATOM 823 N PRO A 58 -1.891 -6.890 3.965 1.00 65.03 N ATOM 824 CA PRO A 58 -2.394 -8.279 3.944 1.00 73.04 C ATOM 825 C PRO A 58 -3.104 -8.649 2.625 1.00 11.41 C ATOM 826 O PRO A 58 -3.731 -7.795 1.992 1.00 24.04 O ATOM 827 CB PRO A 58 -3.382 -8.304 5.119 1.00 20.44 C ATOM 828 CG PRO A 58 -3.864 -6.898 5.232 1.00 73.35 C ATOM 829 CD PRO A 58 -2.688 -6.028 4.868 1.00 10.14 C ATOM 0 HA PRO A 58 -1.585 -9.005 4.024 1.00 73.04 H new ATOM 0 HB2 PRO A 58 -4.206 -8.992 4.930 1.00 20.44 H new ATOM 0 HB3 PRO A 58 -2.897 -8.632 6.038 1.00 20.44 H new ATOM 0 HG2 PRO A 58 -4.705 -6.718 4.562 1.00 73.35 H new ATOM 0 HG3 PRO A 58 -4.210 -6.684 6.243 1.00 73.35 H new ATOM 0 HD2 PRO A 58 -3.005 -5.111 4.372 1.00 10.14 H new ATOM 0 HD3 PRO A 58 -2.118 -5.733 5.749 1.00 10.14 H new ATOM 837 N PRO A 59 -3.019 -9.938 2.197 1.00 52.31 N ATOM 838 CA PRO A 59 -3.667 -10.415 0.960 1.00 11.15 C ATOM 839 C PRO A 59 -5.101 -9.881 0.792 1.00 64.13 C ATOM 840 O PRO A 59 -5.938 -9.999 1.694 1.00 45.42 O ATOM 841 CB PRO A 59 -3.662 -11.936 1.137 1.00 13.54 C ATOM 842 CG PRO A 59 -2.438 -12.205 1.945 1.00 20.43 C ATOM 843 CD PRO A 59 -2.285 -11.026 2.880 1.00 62.00 C ATOM 0 HA PRO A 59 -3.148 -10.072 0.065 1.00 11.15 H new ATOM 0 HB2 PRO A 59 -4.561 -12.281 1.648 1.00 13.54 H new ATOM 0 HB3 PRO A 59 -3.626 -12.449 0.176 1.00 13.54 H new ATOM 0 HG2 PRO A 59 -2.537 -13.135 2.504 1.00 20.43 H new ATOM 0 HG3 PRO A 59 -1.563 -12.310 1.304 1.00 20.43 H new ATOM 0 HD2 PRO A 59 -2.706 -11.237 3.863 1.00 62.00 H new ATOM 0 HD3 PRO A 59 -1.237 -10.768 3.031 1.00 62.00 H new ATOM 851 N GLY A 60 -5.383 -9.318 -0.379 1.00 14.23 N ATOM 852 CA GLY A 60 -6.612 -8.556 -0.581 1.00 71.24 C ATOM 853 C GLY A 60 -6.320 -7.068 -0.734 1.00 52.10 C ATOM 854 O GLY A 60 -7.103 -6.321 -1.313 1.00 62.53 O ATOM 0 H GLY A 60 -4.780 -9.374 -1.200 1.00 14.23 H new ATOM 0 HA2 GLY A 60 -7.127 -8.921 -1.469 1.00 71.24 H new ATOM 0 HA3 GLY A 60 -7.283 -8.713 0.264 1.00 71.24 H new ATOM 858 N TYR A 61 -5.186 -6.648 -0.174 1.00 73.33 N ATOM 859 CA TYR A 61 -4.642 -5.298 -0.358 1.00 30.03 C ATOM 860 C TYR A 61 -3.126 -5.377 -0.591 1.00 50.34 C ATOM 861 O TYR A 61 -2.394 -5.941 0.221 1.00 71.33 O ATOM 862 CB TYR A 61 -4.934 -4.408 0.865 1.00 34.50 C ATOM 863 CG TYR A 61 -6.393 -4.015 1.018 1.00 2.14 C ATOM 864 CD1 TYR A 61 -7.293 -4.823 1.709 1.00 74.32 C ATOM 865 CD2 TYR A 61 -6.868 -2.830 0.467 1.00 43.43 C ATOM 866 CE1 TYR A 61 -8.619 -4.457 1.848 1.00 62.02 C ATOM 867 CE2 TYR A 61 -8.189 -2.458 0.604 1.00 51.34 C ATOM 868 CZ TYR A 61 -9.061 -3.274 1.292 1.00 10.44 C ATOM 869 OH TYR A 61 -10.379 -2.903 1.432 1.00 23.25 O ATOM 0 H TYR A 61 -4.612 -7.239 0.427 1.00 73.33 H new ATOM 0 HA TYR A 61 -5.125 -4.852 -1.227 1.00 30.03 H new ATOM 0 HB2 TYR A 61 -4.615 -4.932 1.766 1.00 34.50 H new ATOM 0 HB3 TYR A 61 -4.332 -3.502 0.793 1.00 34.50 H new ATOM 0 HD1 TYR A 61 -6.949 -5.750 2.143 1.00 74.32 H new ATOM 0 HD2 TYR A 61 -6.190 -2.189 -0.078 1.00 43.43 H new ATOM 0 HE1 TYR A 61 -9.305 -5.093 2.388 1.00 62.02 H new ATOM 0 HE2 TYR A 61 -8.539 -1.531 0.174 1.00 51.34 H new ATOM 0 HH TYR A 61 -10.527 -2.044 0.984 1.00 23.25 H new ATOM 879 N GLU A 62 -2.662 -4.823 -1.702 1.00 3.05 N ATOM 880 CA GLU A 62 -1.240 -4.882 -2.066 1.00 23.41 C ATOM 881 C GLU A 62 -0.626 -3.476 -2.166 1.00 21.41 C ATOM 882 O GLU A 62 -1.328 -2.498 -2.434 1.00 54.22 O ATOM 883 CB GLU A 62 -1.093 -5.646 -3.392 1.00 61.45 C ATOM 884 CG GLU A 62 -1.813 -4.997 -4.570 1.00 72.40 C ATOM 885 CD GLU A 62 -1.885 -5.912 -5.781 1.00 5.43 C ATOM 886 OE1 GLU A 62 -0.923 -5.934 -6.578 1.00 14.50 O ATOM 887 OE2 GLU A 62 -2.903 -6.625 -5.930 1.00 13.34 O ATOM 0 H GLU A 62 -3.246 -4.324 -2.374 1.00 3.05 H new ATOM 0 HA GLU A 62 -0.695 -5.409 -1.283 1.00 23.41 H new ATOM 0 HB2 GLU A 62 -0.033 -5.734 -3.632 1.00 61.45 H new ATOM 0 HB3 GLU A 62 -1.475 -6.658 -3.260 1.00 61.45 H new ATOM 0 HG2 GLU A 62 -2.823 -4.720 -4.267 1.00 72.40 H new ATOM 0 HG3 GLU A 62 -1.298 -4.076 -4.844 1.00 72.40 H new ATOM 894 N PRO A 63 0.698 -3.347 -1.931 1.00 73.54 N ATOM 895 CA PRO A 63 1.381 -2.043 -1.966 1.00 55.32 C ATOM 896 C PRO A 63 1.398 -1.406 -3.368 1.00 4.31 C ATOM 897 O PRO A 63 1.589 -2.093 -4.374 1.00 45.21 O ATOM 898 CB PRO A 63 2.809 -2.375 -1.501 1.00 32.51 C ATOM 899 CG PRO A 63 2.983 -3.821 -1.819 1.00 64.32 C ATOM 900 CD PRO A 63 1.630 -4.449 -1.613 1.00 14.33 C ATOM 0 HA PRO A 63 0.873 -1.308 -1.342 1.00 55.32 H new ATOM 0 HB2 PRO A 63 3.547 -1.764 -2.020 1.00 32.51 H new ATOM 0 HB3 PRO A 63 2.932 -2.186 -0.435 1.00 32.51 H new ATOM 0 HG2 PRO A 63 3.326 -3.958 -2.844 1.00 64.32 H new ATOM 0 HG3 PRO A 63 3.730 -4.278 -1.169 1.00 64.32 H new ATOM 0 HD2 PRO A 63 1.479 -5.306 -2.269 1.00 14.33 H new ATOM 0 HD3 PRO A 63 1.501 -4.803 -0.590 1.00 14.33 H new ATOM 908 N ASP A 64 1.194 -0.091 -3.418 1.00 14.03 N ATOM 909 CA ASP A 64 1.207 0.656 -4.685 1.00 72.15 C ATOM 910 C ASP A 64 2.388 1.635 -4.735 1.00 70.32 C ATOM 911 O ASP A 64 2.618 2.396 -3.789 1.00 55.34 O ATOM 912 CB ASP A 64 -0.112 1.423 -4.861 1.00 25.13 C ATOM 913 CG ASP A 64 -0.129 2.306 -6.107 1.00 15.41 C ATOM 914 OD1 ASP A 64 -0.131 1.767 -7.234 1.00 65.50 O ATOM 915 OD2 ASP A 64 -0.161 3.546 -5.969 1.00 13.41 O ATOM 0 H ASP A 64 1.017 0.485 -2.595 1.00 14.03 H new ATOM 0 HA ASP A 64 1.319 -0.061 -5.498 1.00 72.15 H new ATOM 0 HB2 ASP A 64 -0.935 0.711 -4.916 1.00 25.13 H new ATOM 0 HB3 ASP A 64 -0.285 2.043 -3.981 1.00 25.13 H new ATOM 920 N ASP A 65 3.136 1.617 -5.838 1.00 14.32 N ATOM 921 CA ASP A 65 4.248 2.553 -6.017 1.00 73.22 C ATOM 922 C ASP A 65 3.888 3.682 -6.998 1.00 73.51 C ATOM 923 O ASP A 65 3.775 3.466 -8.211 1.00 74.44 O ATOM 924 CB ASP A 65 5.493 1.814 -6.530 1.00 12.54 C ATOM 925 CG ASP A 65 5.953 0.705 -5.598 1.00 42.23 C ATOM 926 OD1 ASP A 65 6.455 1.019 -4.496 1.00 20.34 O ATOM 927 OD2 ASP A 65 5.838 -0.483 -5.972 1.00 24.12 O ATOM 0 H ASP A 65 2.995 0.971 -6.615 1.00 14.32 H new ATOM 0 HA ASP A 65 4.458 2.996 -5.043 1.00 73.22 H new ATOM 0 HB2 ASP A 65 5.278 1.390 -7.511 1.00 12.54 H new ATOM 0 HB3 ASP A 65 6.304 2.530 -6.662 1.00 12.54 H new