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 Set 1.1: A 21 ASN : amide:sc= 0.858 K(o=0.86,f=-14!) USER MOD Set 1.2: A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -153:sc= -0.913 (180deg=-3.39!) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.25) USER MOD Single : A 22 HIS : no HD1:sc= -0.327 K(o=-0.33,f=-1.2) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -143:sc= 0.0921 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc=-0.00481 X(o=-0.0048,f=-0.33) USER MOD Single : A 55 ASN : amide:sc= -0.0736 K(o=-0.074,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.907 10.283 -5.473 1.00 11.11 N ATOM 148 CA GLU A 11 -4.503 9.022 -5.016 1.00 10.42 C ATOM 149 C GLU A 11 -3.980 8.607 -3.638 1.00 35.51 C ATOM 150 O GLU A 11 -4.724 8.069 -2.833 1.00 61.13 O ATOM 151 CB GLU A 11 -4.206 7.889 -6.010 1.00 63.23 C ATOM 152 CG GLU A 11 -4.748 8.119 -7.412 1.00 23.34 C ATOM 153 CD GLU A 11 -4.502 6.923 -8.318 1.00 44.43 C ATOM 154 OE1 GLU A 11 -3.342 6.722 -8.739 1.00 2.23 O ATOM 155 OE2 GLU A 11 -5.457 6.164 -8.585 1.00 61.14 O ATOM 0 HA GLU A 11 -5.577 9.193 -4.949 1.00 10.42 H new ATOM 0 HB2 GLU A 11 -3.127 7.750 -6.070 1.00 63.23 H new ATOM 0 HB3 GLU A 11 -4.626 6.962 -5.620 1.00 63.23 H new ATOM 0 HG2 GLU A 11 -5.818 8.320 -7.359 1.00 23.34 H new ATOM 0 HG3 GLU A 11 -4.278 9.003 -7.842 1.00 23.34 H new ATOM 162 N ALA A 12 -2.698 8.867 -3.379 1.00 71.25 N ATOM 163 CA ALA A 12 -2.024 8.347 -2.180 1.00 71.13 C ATOM 164 C ALA A 12 -1.948 9.376 -1.038 1.00 31.33 C ATOM 165 O ALA A 12 -2.224 10.565 -1.227 1.00 30.51 O ATOM 166 CB ALA A 12 -0.621 7.870 -2.545 1.00 4.33 C ATOM 0 H ALA A 12 -2.102 9.435 -3.981 1.00 71.25 H new ATOM 0 HA ALA A 12 -2.623 7.514 -1.813 1.00 71.13 H new ATOM 0 HB1 ALA A 12 -0.124 7.485 -1.654 1.00 4.33 H new ATOM 0 HB2 ALA A 12 -0.688 7.080 -3.293 1.00 4.33 H new ATOM 0 HB3 ALA A 12 -0.047 8.704 -2.949 1.00 4.33 H new ATOM 172 N CYS A 13 -1.545 8.901 0.143 1.00 72.12 N ATOM 173 CA CYS A 13 -1.387 9.757 1.331 1.00 31.24 C ATOM 174 C CYS A 13 0.088 10.136 1.544 1.00 52.35 C ATOM 175 O CYS A 13 0.977 9.292 1.442 1.00 64.00 O ATOM 176 CB CYS A 13 -1.917 9.037 2.583 1.00 1.02 C ATOM 177 SG CYS A 13 -3.726 8.776 2.601 1.00 21.52 S ATOM 0 H CYS A 13 -1.319 7.920 0.307 1.00 72.12 H new ATOM 0 HA CYS A 13 -1.963 10.668 1.166 1.00 31.24 H new ATOM 0 HB2 CYS A 13 -1.423 8.069 2.666 1.00 1.02 H new ATOM 0 HB3 CYS A 13 -1.638 9.615 3.464 1.00 1.02 H new ATOM 182 N LYS A 14 0.341 11.403 1.862 1.00 12.02 N ATOM 183 CA LYS A 14 1.715 11.911 2.004 1.00 43.22 C ATOM 184 C LYS A 14 2.353 11.483 3.339 1.00 74.34 C ATOM 185 O LYS A 14 1.854 11.811 4.415 1.00 35.35 O ATOM 186 CB LYS A 14 1.723 13.442 1.880 1.00 40.12 C ATOM 187 CG LYS A 14 3.118 14.063 1.882 1.00 32.42 C ATOM 188 CD LYS A 14 3.057 15.573 1.662 1.00 4.34 C ATOM 189 CE LYS A 14 4.443 16.197 1.553 1.00 41.31 C ATOM 190 NZ LYS A 14 4.368 17.642 1.206 1.00 62.30 N ATOM 0 H LYS A 14 -0.383 12.102 2.028 1.00 12.02 H new ATOM 0 HA LYS A 14 2.313 11.477 1.203 1.00 43.22 H new ATOM 0 HB2 LYS A 14 1.214 13.723 0.958 1.00 40.12 H new ATOM 0 HB3 LYS A 14 1.148 13.865 2.704 1.00 40.12 H new ATOM 0 HG2 LYS A 14 3.610 13.852 2.831 1.00 32.42 H new ATOM 0 HG3 LYS A 14 3.723 13.604 1.100 1.00 32.42 H new ATOM 0 HD2 LYS A 14 2.494 15.783 0.753 1.00 4.34 H new ATOM 0 HD3 LYS A 14 2.516 16.037 2.487 1.00 4.34 H new ATOM 0 HE2 LYS A 14 4.972 16.076 2.498 1.00 41.31 H new ATOM 0 HE3 LYS A 14 5.021 15.670 0.794 1.00 41.31 H new ATOM 0 HZ1 LYS A 14 5.329 18.034 1.140 1.00 62.30 H new ATOM 0 HZ2 LYS A 14 3.885 17.755 0.292 1.00 62.30 H new ATOM 0 HZ3 LYS A 14 3.837 18.149 1.943 1.00 62.30 H new ATOM 204 N GLY A 15 3.468 10.756 3.257 1.00 3.22 N ATOM 205 CA GLY A 15 4.153 10.281 4.459 1.00 65.01 C ATOM 206 C GLY A 15 3.561 8.985 5.013 1.00 24.41 C ATOM 207 O GLY A 15 4.046 8.445 6.006 1.00 51.15 O ATOM 0 H GLY A 15 3.912 10.485 2.380 1.00 3.22 H new ATOM 0 HA2 GLY A 15 5.207 10.124 4.231 1.00 65.01 H new ATOM 0 HA3 GLY A 15 4.105 11.053 5.227 1.00 65.01 H new ATOM 211 N GLU A 16 2.513 8.493 4.357 1.00 24.50 N ATOM 212 CA GLU A 16 1.817 7.269 4.771 1.00 74.51 C ATOM 213 C GLU A 16 1.810 6.245 3.625 1.00 30.45 C ATOM 214 O GLU A 16 2.034 6.600 2.468 1.00 43.10 O ATOM 215 CB GLU A 16 0.380 7.608 5.203 1.00 33.14 C ATOM 216 CG GLU A 16 0.307 8.636 6.330 1.00 50.42 C ATOM 217 CD GLU A 16 -1.115 9.073 6.651 1.00 63.44 C ATOM 218 OE1 GLU A 16 -1.683 9.882 5.885 1.00 53.00 O ATOM 219 OE2 GLU A 16 -1.663 8.634 7.684 1.00 23.20 O ATOM 0 H GLU A 16 2.119 8.929 3.523 1.00 24.50 H new ATOM 0 HA GLU A 16 2.344 6.829 5.618 1.00 74.51 H new ATOM 0 HB2 GLU A 16 -0.170 7.986 4.341 1.00 33.14 H new ATOM 0 HB3 GLU A 16 -0.119 6.694 5.524 1.00 33.14 H new ATOM 0 HG2 GLU A 16 0.762 8.216 7.227 1.00 50.42 H new ATOM 0 HG3 GLU A 16 0.896 9.511 6.054 1.00 50.42 H new ATOM 226 N MET A 17 1.559 4.977 3.939 1.00 32.03 N ATOM 227 CA MET A 17 1.611 3.920 2.922 1.00 71.41 C ATOM 228 C MET A 17 0.246 3.706 2.255 1.00 13.42 C ATOM 229 O MET A 17 -0.785 3.619 2.924 1.00 11.33 O ATOM 230 CB MET A 17 2.078 2.596 3.529 1.00 12.01 C ATOM 231 CG MET A 17 3.407 2.676 4.267 1.00 63.03 C ATOM 232 SD MET A 17 4.038 1.047 4.711 1.00 65.23 S ATOM 233 CE MET A 17 2.553 0.280 5.357 1.00 60.20 C ATOM 0 H MET A 17 1.320 4.654 4.877 1.00 32.03 H new ATOM 0 HA MET A 17 2.325 4.248 2.167 1.00 71.41 H new ATOM 0 HB2 MET A 17 1.314 2.237 4.219 1.00 12.01 H new ATOM 0 HB3 MET A 17 2.162 1.855 2.734 1.00 12.01 H new ATOM 0 HG2 MET A 17 4.138 3.189 3.642 1.00 63.03 H new ATOM 0 HG3 MET A 17 3.284 3.275 5.170 1.00 63.03 H new ATOM 0 HE1 MET A 17 2.825 -0.487 6.082 1.00 60.20 H new ATOM 0 HE2 MET A 17 1.935 1.035 5.843 1.00 60.20 H new ATOM 0 HE3 MET A 17 1.994 -0.176 4.540 1.00 60.20 H new ATOM 243 N LYS A 18 0.261 3.615 0.929 1.00 53.41 N ATOM 244 CA LYS A 18 -0.950 3.354 0.150 1.00 12.45 C ATOM 245 C LYS A 18 -1.145 1.843 -0.072 1.00 53.32 C ATOM 246 O LYS A 18 -0.434 1.222 -0.864 1.00 32.41 O ATOM 247 CB LYS A 18 -0.868 4.086 -1.203 1.00 61.41 C ATOM 248 CG LYS A 18 -2.009 3.755 -2.166 1.00 3.25 C ATOM 249 CD LYS A 18 -1.856 4.487 -3.501 1.00 74.52 C ATOM 250 CE LYS A 18 -2.940 4.087 -4.500 1.00 41.23 C ATOM 251 NZ LYS A 18 -2.658 4.605 -5.869 1.00 22.45 N ATOM 0 H LYS A 18 1.105 3.719 0.365 1.00 53.41 H new ATOM 0 HA LYS A 18 -1.809 3.727 0.708 1.00 12.45 H new ATOM 0 HB2 LYS A 18 -0.861 5.161 -1.022 1.00 61.41 H new ATOM 0 HB3 LYS A 18 0.079 3.837 -1.681 1.00 61.41 H new ATOM 0 HG2 LYS A 18 -2.036 2.680 -2.342 1.00 3.25 H new ATOM 0 HG3 LYS A 18 -2.961 4.027 -1.709 1.00 3.25 H new ATOM 0 HD2 LYS A 18 -1.898 5.563 -3.332 1.00 74.52 H new ATOM 0 HD3 LYS A 18 -0.875 4.269 -3.924 1.00 74.52 H new ATOM 0 HE2 LYS A 18 -3.019 3.000 -4.533 1.00 41.23 H new ATOM 0 HE3 LYS A 18 -3.904 4.467 -4.160 1.00 41.23 H new ATOM 0 HZ1 LYS A 18 -3.391 4.268 -6.525 1.00 22.45 H new ATOM 0 HZ2 LYS A 18 -2.658 5.645 -5.854 1.00 22.45 H new ATOM 0 HZ3 LYS A 18 -1.728 4.264 -6.184 1.00 22.45 H new ATOM 265 N CYS A 19 -2.109 1.261 0.640 1.00 62.42 N ATOM 266 CA CYS A 19 -2.426 -0.171 0.508 1.00 64.55 C ATOM 267 C CYS A 19 -3.733 -0.366 -0.268 1.00 13.52 C ATOM 268 O CYS A 19 -4.790 0.101 0.156 1.00 2.43 O ATOM 269 CB CYS A 19 -2.560 -0.827 1.891 1.00 41.41 C ATOM 270 SG CYS A 19 -1.065 -0.722 2.934 1.00 40.11 S ATOM 0 H CYS A 19 -2.689 1.756 1.318 1.00 62.42 H new ATOM 0 HA CYS A 19 -1.608 -0.643 -0.037 1.00 64.55 H new ATOM 0 HB2 CYS A 19 -3.390 -0.359 2.421 1.00 41.41 H new ATOM 0 HB3 CYS A 19 -2.819 -1.877 1.756 1.00 41.41 H new ATOM 275 N ILE A 20 -3.656 -1.050 -1.405 1.00 34.13 N ATOM 276 CA ILE A 20 -4.833 -1.291 -2.250 1.00 4.43 C ATOM 277 C ILE A 20 -4.985 -2.780 -2.599 1.00 24.24 C ATOM 278 O ILE A 20 -4.025 -3.546 -2.531 1.00 24.05 O ATOM 279 CB ILE A 20 -4.758 -0.472 -3.569 1.00 5.41 C ATOM 280 CG1 ILE A 20 -3.479 -0.822 -4.355 1.00 74.41 C ATOM 281 CG2 ILE A 20 -4.824 1.027 -3.277 1.00 33.40 C ATOM 282 CD1 ILE A 20 -3.365 -0.115 -5.691 1.00 3.33 C ATOM 0 H ILE A 20 -2.791 -1.450 -1.768 1.00 34.13 H new ATOM 0 HA ILE A 20 -5.700 -0.970 -1.672 1.00 4.43 H new ATOM 0 HB ILE A 20 -5.617 -0.736 -4.186 1.00 5.41 H new ATOM 0 HG12 ILE A 20 -2.610 -0.570 -3.747 1.00 74.41 H new ATOM 0 HG13 ILE A 20 -3.450 -1.899 -4.521 1.00 74.41 H new ATOM 0 HG21 ILE A 20 -4.770 1.583 -4.213 1.00 33.40 H new ATOM 0 HG22 ILE A 20 -5.761 1.258 -2.771 1.00 33.40 H new ATOM 0 HG23 ILE A 20 -3.988 1.310 -2.638 1.00 33.40 H new ATOM 0 HD11 ILE A 20 -2.439 -0.413 -6.183 1.00 3.33 H new ATOM 0 HD12 ILE A 20 -4.213 -0.386 -6.320 1.00 3.33 H new ATOM 0 HD13 ILE A 20 -3.360 0.963 -5.533 1.00 3.33 H new ATOM 294 N ASN A 21 -6.197 -3.188 -2.964 1.00 3.03 N ATOM 295 CA ASN A 21 -6.449 -4.567 -3.409 1.00 33.25 C ATOM 296 C ASN A 21 -6.721 -4.618 -4.922 1.00 34.34 C ATOM 297 O ASN A 21 -6.625 -3.606 -5.619 1.00 31.44 O ATOM 298 CB ASN A 21 -7.613 -5.190 -2.615 1.00 51.12 C ATOM 299 CG ASN A 21 -8.921 -4.434 -2.764 1.00 22.45 C ATOM 300 OD1 ASN A 21 -9.201 -3.841 -3.795 1.00 33.42 O ATOM 301 ND2 ASN A 21 -9.739 -4.462 -1.735 1.00 52.13 N ATOM 0 H ASN A 21 -7.023 -2.589 -2.963 1.00 3.03 H new ATOM 0 HA ASN A 21 -5.553 -5.156 -3.214 1.00 33.25 H new ATOM 0 HB2 ASN A 21 -7.758 -6.219 -2.945 1.00 51.12 H new ATOM 0 HB3 ASN A 21 -7.343 -5.228 -1.560 1.00 51.12 H new ATOM 0 HD21 ASN A 21 -10.636 -3.980 -1.784 1.00 52.13 H new ATOM 0 HD22 ASN A 21 -9.476 -4.966 -0.888 1.00 52.13 H new ATOM 308 N HIS A 22 -7.061 -5.799 -5.433 1.00 21.35 N ATOM 309 CA HIS A 22 -7.310 -5.965 -6.871 1.00 24.24 C ATOM 310 C HIS A 22 -8.738 -5.531 -7.264 1.00 73.12 C ATOM 311 O HIS A 22 -9.069 -5.462 -8.448 1.00 52.51 O ATOM 312 CB HIS A 22 -7.025 -7.409 -7.302 1.00 31.24 C ATOM 313 CG HIS A 22 -5.611 -7.832 -7.008 1.00 15.11 C ATOM 314 ND1 HIS A 22 -5.242 -8.461 -5.841 1.00 45.20 N ATOM 315 CD2 HIS A 22 -4.463 -7.659 -7.712 1.00 41.24 C ATOM 316 CE1 HIS A 22 -3.937 -8.649 -5.833 1.00 71.45 C ATOM 317 NE2 HIS A 22 -3.438 -8.173 -6.955 1.00 55.31 N ATOM 0 H HIS A 22 -7.171 -6.651 -4.882 1.00 21.35 H new ATOM 0 HA HIS A 22 -6.624 -5.307 -7.404 1.00 24.24 H new ATOM 0 HB2 HIS A 22 -7.715 -8.080 -6.790 1.00 31.24 H new ATOM 0 HB3 HIS A 22 -7.216 -7.510 -8.370 1.00 31.24 H new ATOM 0 HD2 HIS A 22 -4.372 -7.202 -8.686 1.00 41.24 H new ATOM 0 HE1 HIS A 22 -3.372 -9.115 -5.039 1.00 71.45 H new ATOM 0 HE2 HIS A 22 -2.453 -8.184 -7.219 1.00 55.31 H new ATOM 326 N TYR A 23 -9.578 -5.247 -6.265 1.00 61.22 N ATOM 327 CA TYR A 23 -10.920 -4.690 -6.506 1.00 50.24 C ATOM 328 C TYR A 23 -10.880 -3.157 -6.653 1.00 61.31 C ATOM 329 O TYR A 23 -11.753 -2.556 -7.281 1.00 12.31 O ATOM 330 CB TYR A 23 -11.875 -5.077 -5.364 1.00 72.55 C ATOM 331 CG TYR A 23 -12.494 -6.451 -5.526 1.00 13.13 C ATOM 332 CD1 TYR A 23 -11.740 -7.605 -5.347 1.00 51.10 C ATOM 333 CD2 TYR A 23 -13.836 -6.593 -5.867 1.00 4.03 C ATOM 334 CE1 TYR A 23 -12.306 -8.855 -5.502 1.00 22.41 C ATOM 335 CE2 TYR A 23 -14.408 -7.839 -6.022 1.00 13.40 C ATOM 336 CZ TYR A 23 -13.641 -8.967 -5.840 1.00 31.03 C ATOM 337 OH TYR A 23 -14.212 -10.212 -5.991 1.00 62.42 O ATOM 0 H TYR A 23 -9.356 -5.392 -5.280 1.00 61.22 H new ATOM 0 HA TYR A 23 -11.285 -5.112 -7.442 1.00 50.24 H new ATOM 0 HB2 TYR A 23 -11.331 -5.042 -4.420 1.00 72.55 H new ATOM 0 HB3 TYR A 23 -12.671 -4.335 -5.301 1.00 72.55 H new ATOM 0 HD1 TYR A 23 -10.696 -7.523 -5.083 1.00 51.10 H new ATOM 0 HD2 TYR A 23 -14.441 -5.711 -6.013 1.00 4.03 H new ATOM 0 HE1 TYR A 23 -11.707 -9.742 -5.359 1.00 22.41 H new ATOM 0 HE2 TYR A 23 -15.452 -7.929 -6.285 1.00 13.40 H new ATOM 0 HH TYR A 23 -15.158 -10.112 -6.228 1.00 62.42 H new ATOM 347 N GLY A 24 -9.859 -2.531 -6.068 1.00 1.13 N ATOM 348 CA GLY A 24 -9.732 -1.074 -6.115 1.00 44.24 C ATOM 349 C GLY A 24 -9.851 -0.412 -4.740 1.00 22.42 C ATOM 350 O GLY A 24 -9.765 0.812 -4.627 1.00 14.21 O ATOM 0 H GLY A 24 -9.113 -3.005 -5.560 1.00 1.13 H new ATOM 0 HA2 GLY A 24 -8.769 -0.814 -6.554 1.00 44.24 H new ATOM 0 HA3 GLY A 24 -10.501 -0.670 -6.773 1.00 44.24 H new ATOM 354 N GLY A 25 -10.046 -1.227 -3.700 1.00 1.42 N ATOM 355 CA GLY A 25 -10.157 -0.717 -2.333 1.00 64.52 C ATOM 356 C GLY A 25 -8.905 0.020 -1.861 1.00 11.20 C ATOM 357 O GLY A 25 -7.797 -0.507 -1.954 1.00 15.24 O ATOM 0 H GLY A 25 -10.130 -2.240 -3.779 1.00 1.42 H new ATOM 0 HA2 GLY A 25 -11.012 -0.043 -2.272 1.00 64.52 H new ATOM 0 HA3 GLY A 25 -10.358 -1.548 -1.657 1.00 64.52 H new ATOM 361 N TYR A 26 -9.091 1.230 -1.338 1.00 61.21 N ATOM 362 CA TYR A 26 -7.975 2.108 -0.960 1.00 52.31 C ATOM 363 C TYR A 26 -7.847 2.272 0.567 1.00 12.45 C ATOM 364 O TYR A 26 -8.824 2.576 1.256 1.00 41.44 O ATOM 365 CB TYR A 26 -8.180 3.478 -1.617 1.00 14.22 C ATOM 366 CG TYR A 26 -7.136 4.512 -1.245 1.00 74.33 C ATOM 367 CD1 TYR A 26 -5.889 4.520 -1.856 1.00 53.31 C ATOM 368 CD2 TYR A 26 -7.400 5.485 -0.285 1.00 43.35 C ATOM 369 CE1 TYR A 26 -4.941 5.463 -1.523 1.00 3.00 C ATOM 370 CE2 TYR A 26 -6.456 6.431 0.049 1.00 61.34 C ATOM 371 CZ TYR A 26 -5.229 6.417 -0.573 1.00 34.23 C ATOM 372 OH TYR A 26 -4.283 7.364 -0.251 1.00 42.01 O ATOM 0 H TYR A 26 -10.012 1.632 -1.163 1.00 61.21 H new ATOM 0 HA TYR A 26 -7.050 1.648 -1.308 1.00 52.31 H new ATOM 0 HB2 TYR A 26 -8.180 3.352 -2.700 1.00 14.22 H new ATOM 0 HB3 TYR A 26 -9.164 3.857 -1.340 1.00 14.22 H new ATOM 0 HD1 TYR A 26 -5.659 3.776 -2.604 1.00 53.31 H new ATOM 0 HD2 TYR A 26 -8.362 5.498 0.206 1.00 43.35 H new ATOM 0 HE1 TYR A 26 -3.975 5.454 -2.006 1.00 3.00 H new ATOM 0 HE2 TYR A 26 -6.678 7.180 0.795 1.00 61.34 H new ATOM 0 HH TYR A 26 -4.321 7.550 0.710 1.00 42.01 H new ATOM 382 N LEU A 27 -6.629 2.085 1.084 1.00 21.43 N ATOM 383 CA LEU A 27 -6.333 2.282 2.517 1.00 15.44 C ATOM 384 C LEU A 27 -5.005 3.041 2.716 1.00 12.42 C ATOM 385 O LEU A 27 -4.059 2.862 1.948 1.00 54.13 O ATOM 386 CB LEU A 27 -6.250 0.926 3.241 1.00 42.44 C ATOM 387 CG LEU A 27 -7.542 0.086 3.257 1.00 71.33 C ATOM 388 CD1 LEU A 27 -7.289 -1.281 3.888 1.00 40.44 C ATOM 389 CD2 LEU A 27 -8.656 0.821 4.000 1.00 22.03 C ATOM 0 H LEU A 27 -5.822 1.795 0.531 1.00 21.43 H new ATOM 0 HA LEU A 27 -7.144 2.875 2.939 1.00 15.44 H new ATOM 0 HB2 LEU A 27 -5.462 0.335 2.774 1.00 42.44 H new ATOM 0 HB3 LEU A 27 -5.945 1.106 4.272 1.00 42.44 H new ATOM 0 HG LEU A 27 -7.861 -0.066 2.226 1.00 71.33 H new ATOM 0 HD11 LEU A 27 -8.214 -1.858 3.889 1.00 40.44 H new ATOM 0 HD12 LEU A 27 -6.531 -1.812 3.313 1.00 40.44 H new ATOM 0 HD13 LEU A 27 -6.942 -1.150 4.913 1.00 40.44 H new ATOM 0 HD21 LEU A 27 -9.559 0.210 3.999 1.00 22.03 H new ATOM 0 HD22 LEU A 27 -8.346 1.008 5.028 1.00 22.03 H new ATOM 0 HD23 LEU A 27 -8.860 1.770 3.504 1.00 22.03 H new ATOM 401 N CYS A 28 -4.936 3.880 3.752 1.00 33.23 N ATOM 402 CA CYS A 28 -3.689 4.581 4.112 1.00 24.40 C ATOM 403 C CYS A 28 -3.208 4.175 5.507 1.00 71.15 C ATOM 404 O CYS A 28 -3.754 4.615 6.520 1.00 42.54 O ATOM 405 CB CYS A 28 -3.869 6.104 4.053 1.00 42.32 C ATOM 406 SG CYS A 28 -3.945 6.770 2.361 1.00 11.53 S ATOM 0 H CYS A 28 -5.726 4.094 4.360 1.00 33.23 H new ATOM 0 HA CYS A 28 -2.935 4.288 3.381 1.00 24.40 H new ATOM 0 HB2 CYS A 28 -4.784 6.373 4.581 1.00 42.32 H new ATOM 0 HB3 CYS A 28 -3.044 6.579 4.584 1.00 42.32 H new ATOM 411 N LEU A 29 -2.180 3.338 5.556 1.00 60.22 N ATOM 412 CA LEU A 29 -1.631 2.856 6.829 1.00 53.32 C ATOM 413 C LEU A 29 -0.400 3.674 7.250 1.00 4.51 C ATOM 414 O LEU A 29 0.342 4.174 6.398 1.00 52.23 O ATOM 415 CB LEU A 29 -1.261 1.371 6.713 1.00 13.04 C ATOM 416 CG LEU A 29 -2.423 0.431 6.345 1.00 1.12 C ATOM 417 CD1 LEU A 29 -1.947 -1.017 6.286 1.00 25.42 C ATOM 418 CD2 LEU A 29 -3.580 0.584 7.334 1.00 53.22 C ATOM 0 H LEU A 29 -1.704 2.975 4.730 1.00 60.22 H new ATOM 0 HA LEU A 29 -2.396 2.978 7.595 1.00 53.32 H new ATOM 0 HB2 LEU A 29 -0.478 1.266 5.962 1.00 13.04 H new ATOM 0 HB3 LEU A 29 -0.837 1.044 7.662 1.00 13.04 H new ATOM 0 HG LEU A 29 -2.786 0.710 5.356 1.00 1.12 H new ATOM 0 HD11 LEU A 29 -2.784 -1.665 6.024 1.00 25.42 H new ATOM 0 HD12 LEU A 29 -1.165 -1.112 5.533 1.00 25.42 H new ATOM 0 HD13 LEU A 29 -1.552 -1.310 7.259 1.00 25.42 H new ATOM 0 HD21 LEU A 29 -4.390 -0.090 7.054 1.00 53.22 H new ATOM 0 HD22 LEU A 29 -3.235 0.339 8.338 1.00 53.22 H new ATOM 0 HD23 LEU A 29 -3.941 1.612 7.315 1.00 53.22 H new ATOM 430 N PRO A 30 -0.169 3.829 8.571 1.00 54.01 N ATOM 431 CA PRO A 30 1.005 4.556 9.091 1.00 41.34 C ATOM 432 C PRO A 30 2.336 3.947 8.614 1.00 15.21 C ATOM 433 O PRO A 30 2.423 2.751 8.327 1.00 61.41 O ATOM 434 CB PRO A 30 0.864 4.432 10.621 1.00 52.53 C ATOM 435 CG PRO A 30 -0.086 3.299 10.836 1.00 1.32 C ATOM 436 CD PRO A 30 -1.022 3.321 9.659 1.00 63.12 C ATOM 0 HA PRO A 30 1.029 5.587 8.739 1.00 41.34 H new ATOM 0 HB2 PRO A 30 1.827 4.233 11.090 1.00 52.53 H new ATOM 0 HB3 PRO A 30 0.482 5.355 11.057 1.00 52.53 H new ATOM 0 HG2 PRO A 30 0.445 2.349 10.896 1.00 1.32 H new ATOM 0 HG3 PRO A 30 -0.632 3.418 11.772 1.00 1.32 H new ATOM 0 HD2 PRO A 30 -1.414 2.329 9.436 1.00 63.12 H new ATOM 0 HD3 PRO A 30 -1.880 3.970 9.837 1.00 63.12 H new ATOM 444 N ARG A 31 3.378 4.772 8.568 1.00 51.14 N ATOM 445 CA ARG A 31 4.688 4.356 8.047 1.00 22.42 C ATOM 446 C ARG A 31 5.482 3.527 9.084 1.00 34.24 C ATOM 447 O ARG A 31 6.681 3.297 8.928 1.00 71.15 O ATOM 448 CB ARG A 31 5.488 5.596 7.615 1.00 44.33 C ATOM 449 CG ARG A 31 6.743 5.277 6.808 1.00 63.21 C ATOM 450 CD ARG A 31 7.529 6.534 6.462 1.00 54.22 C ATOM 451 NE ARG A 31 8.069 7.191 7.652 1.00 73.20 N ATOM 452 CZ ARG A 31 9.020 8.085 7.623 1.00 11.41 C ATOM 453 NH1 ARG A 31 9.509 8.489 6.494 1.00 42.20 N ATOM 454 NH2 ARG A 31 9.476 8.577 8.727 1.00 13.54 N ATOM 0 H ARG A 31 3.345 5.740 8.886 1.00 51.14 H new ATOM 0 HA ARG A 31 4.523 3.713 7.183 1.00 22.42 H new ATOM 0 HB2 ARG A 31 4.842 6.243 7.022 1.00 44.33 H new ATOM 0 HB3 ARG A 31 5.774 6.159 8.504 1.00 44.33 H new ATOM 0 HG2 ARG A 31 7.377 4.597 7.377 1.00 63.21 H new ATOM 0 HG3 ARG A 31 6.463 4.760 5.890 1.00 63.21 H new ATOM 0 HD2 ARG A 31 8.346 6.276 5.789 1.00 54.22 H new ATOM 0 HD3 ARG A 31 6.882 7.229 5.927 1.00 54.22 H new ATOM 0 HE ARG A 31 7.679 6.935 8.559 1.00 73.20 H new ATOM 0 HH11 ARG A 31 9.151 8.108 5.618 1.00 42.20 H new ATOM 0 HH12 ARG A 31 10.252 9.188 6.481 1.00 42.20 H new ATOM 0 HH21 ARG A 31 9.093 8.267 9.620 1.00 13.54 H new ATOM 0 HH22 ARG A 31 10.219 9.275 8.706 1.00 13.54 H new ATOM 468 N SER A 32 4.801 3.087 10.145 1.00 25.11 N ATOM 469 CA SER A 32 5.422 2.279 11.209 1.00 74.32 C ATOM 470 C SER A 32 6.177 1.061 10.646 1.00 21.11 C ATOM 471 O SER A 32 7.128 0.570 11.257 1.00 32.22 O ATOM 472 CB SER A 32 4.351 1.797 12.199 1.00 64.12 C ATOM 473 OG SER A 32 3.539 2.873 12.646 1.00 1.32 O ATOM 0 H SER A 32 3.810 3.277 10.295 1.00 25.11 H new ATOM 0 HA SER A 32 6.144 2.918 11.718 1.00 74.32 H new ATOM 0 HB2 SER A 32 3.727 1.041 11.723 1.00 64.12 H new ATOM 0 HB3 SER A 32 4.831 1.321 13.054 1.00 64.12 H new ATOM 0 HG SER A 32 2.866 2.536 13.273 1.00 1.32 H new ATOM 479 N ALA A 33 5.738 0.570 9.489 1.00 24.40 N ATOM 480 CA ALA A 33 6.397 -0.561 8.826 1.00 24.02 C ATOM 481 C ALA A 33 7.550 -0.090 7.925 1.00 42.20 C ATOM 482 O ALA A 33 7.457 0.947 7.266 1.00 24.53 O ATOM 483 CB ALA A 33 5.382 -1.356 8.017 1.00 75.21 C ATOM 0 H ALA A 33 4.928 0.936 8.988 1.00 24.40 H new ATOM 0 HA ALA A 33 6.821 -1.204 9.597 1.00 24.02 H new ATOM 0 HB1 ALA A 33 5.881 -2.193 7.529 1.00 75.21 H new ATOM 0 HB2 ALA A 33 4.604 -1.734 8.680 1.00 75.21 H new ATOM 0 HB3 ALA A 33 4.933 -0.711 7.262 1.00 75.21 H new ATOM 753 N HIS A 53 8.903 -6.935 -2.974 1.00 3.20 N ATOM 754 CA HIS A 53 8.503 -5.890 -2.026 1.00 30.43 C ATOM 755 C HIS A 53 8.088 -6.526 -0.684 1.00 74.42 C ATOM 756 O HIS A 53 7.511 -7.612 -0.661 1.00 20.13 O ATOM 757 CB HIS A 53 7.342 -5.065 -2.598 1.00 1.45 C ATOM 758 CG HIS A 53 7.702 -4.272 -3.821 1.00 70.21 C ATOM 759 ND1 HIS A 53 7.616 -4.772 -5.101 1.00 25.43 N ATOM 760 CD2 HIS A 53 8.124 -2.992 -3.951 1.00 62.31 C ATOM 761 CE1 HIS A 53 7.972 -3.842 -5.961 1.00 51.01 C ATOM 762 NE2 HIS A 53 8.284 -2.749 -5.295 1.00 5.13 N ATOM 0 HA HIS A 53 9.352 -5.227 -1.858 1.00 30.43 H new ATOM 0 HB2 HIS A 53 6.518 -5.736 -2.842 1.00 1.45 H new ATOM 0 HB3 HIS A 53 6.980 -4.383 -1.828 1.00 1.45 H new ATOM 0 HD2 HIS A 53 8.302 -2.292 -3.148 1.00 62.31 H new ATOM 0 HE1 HIS A 53 8.003 -3.956 -7.035 1.00 51.01 H new ATOM 0 HE2 HIS A 53 8.593 -1.869 -5.708 1.00 5.13 H new ATOM 771 N PRO A 54 8.377 -5.860 0.454 1.00 34.33 N ATOM 772 CA PRO A 54 8.011 -6.370 1.794 1.00 2.35 C ATOM 773 C PRO A 54 6.504 -6.661 1.936 1.00 41.44 C ATOM 774 O PRO A 54 6.100 -7.541 2.697 1.00 54.22 O ATOM 775 CB PRO A 54 8.428 -5.230 2.743 1.00 65.34 C ATOM 776 CG PRO A 54 8.629 -4.041 1.866 1.00 22.04 C ATOM 777 CD PRO A 54 9.093 -4.578 0.541 1.00 23.12 C ATOM 0 HA PRO A 54 8.499 -7.322 2.004 1.00 2.35 H new ATOM 0 HB2 PRO A 54 7.659 -5.041 3.492 1.00 65.34 H new ATOM 0 HB3 PRO A 54 9.342 -5.481 3.281 1.00 65.34 H new ATOM 0 HG2 PRO A 54 7.703 -3.476 1.756 1.00 22.04 H new ATOM 0 HG3 PRO A 54 9.368 -3.362 2.292 1.00 22.04 H new ATOM 0 HD2 PRO A 54 8.834 -3.911 -0.281 1.00 23.12 H new ATOM 0 HD3 PRO A 54 10.174 -4.713 0.513 1.00 23.12 H new ATOM 785 N ASN A 55 5.685 -5.913 1.188 1.00 35.20 N ATOM 786 CA ASN A 55 4.220 -5.984 1.295 1.00 50.32 C ATOM 787 C ASN A 55 3.736 -5.838 2.752 1.00 42.44 C ATOM 788 O ASN A 55 3.108 -6.738 3.309 1.00 52.43 O ATOM 789 CB ASN A 55 3.681 -7.269 0.651 1.00 20.43 C ATOM 790 CG ASN A 55 3.763 -7.226 -0.867 1.00 4.44 C ATOM 791 OD1 ASN A 55 4.647 -6.594 -1.435 1.00 5.54 O ATOM 792 ND2 ASN A 55 2.832 -7.874 -1.539 1.00 43.22 N ATOM 0 H ASN A 55 6.016 -5.243 0.493 1.00 35.20 H new ATOM 0 HA ASN A 55 3.815 -5.136 0.742 1.00 50.32 H new ATOM 0 HB2 ASN A 55 4.247 -8.124 1.020 1.00 20.43 H new ATOM 0 HB3 ASN A 55 2.645 -7.418 0.954 1.00 20.43 H new ATOM 0 HD21 ASN A 55 2.835 -7.858 -2.559 1.00 43.22 H new ATOM 0 HD22 ASN A 55 2.109 -8.391 -1.039 1.00 43.22 H new ATOM 799 N PRO A 56 4.020 -4.676 3.379 1.00 23.12 N ATOM 800 CA PRO A 56 3.647 -4.391 4.781 1.00 31.34 C ATOM 801 C PRO A 56 2.132 -4.478 5.054 1.00 63.12 C ATOM 802 O PRO A 56 1.708 -4.568 6.204 1.00 32.02 O ATOM 803 CB PRO A 56 4.151 -2.958 5.009 1.00 23.21 C ATOM 804 CG PRO A 56 5.195 -2.749 3.965 1.00 41.31 C ATOM 805 CD PRO A 56 4.730 -3.532 2.771 1.00 61.13 C ATOM 0 HA PRO A 56 4.082 -5.130 5.454 1.00 31.34 H new ATOM 0 HB2 PRO A 56 3.342 -2.234 4.910 1.00 23.21 H new ATOM 0 HB3 PRO A 56 4.564 -2.839 6.011 1.00 23.21 H new ATOM 0 HG2 PRO A 56 5.302 -1.692 3.723 1.00 41.31 H new ATOM 0 HG3 PRO A 56 6.169 -3.098 4.308 1.00 41.31 H new ATOM 0 HD2 PRO A 56 4.072 -2.942 2.133 1.00 61.13 H new ATOM 0 HD3 PRO A 56 5.566 -3.859 2.152 1.00 61.13 H new ATOM 813 N CYS A 57 1.322 -4.463 3.993 1.00 72.41 N ATOM 814 CA CYS A 57 -0.141 -4.371 4.132 1.00 71.31 C ATOM 815 C CYS A 57 -0.764 -5.760 4.365 1.00 42.31 C ATOM 816 O CYS A 57 -0.237 -6.773 3.894 1.00 62.14 O ATOM 817 CB CYS A 57 -0.749 -3.751 2.863 1.00 51.11 C ATOM 818 SG CYS A 57 0.104 -2.246 2.276 1.00 61.54 S ATOM 0 H CYS A 57 1.649 -4.513 3.028 1.00 72.41 H new ATOM 0 HA CYS A 57 -0.358 -3.741 4.995 1.00 71.31 H new ATOM 0 HB2 CYS A 57 -0.735 -4.496 2.067 1.00 51.11 H new ATOM 0 HB3 CYS A 57 -1.794 -3.510 3.056 1.00 51.11 H new ATOM 823 N PRO A 58 -1.886 -5.826 5.122 1.00 20.31 N ATOM 824 CA PRO A 58 -2.570 -7.100 5.445 1.00 41.31 C ATOM 825 C PRO A 58 -2.847 -7.982 4.212 1.00 33.11 C ATOM 826 O PRO A 58 -3.044 -7.467 3.109 1.00 63.42 O ATOM 827 CB PRO A 58 -3.888 -6.636 6.083 1.00 42.44 C ATOM 828 CG PRO A 58 -3.560 -5.310 6.682 1.00 62.24 C ATOM 829 CD PRO A 58 -2.573 -4.670 5.740 1.00 52.11 C ATOM 0 HA PRO A 58 -1.955 -7.729 6.088 1.00 41.31 H new ATOM 0 HB2 PRO A 58 -4.682 -6.552 5.340 1.00 42.44 H new ATOM 0 HB3 PRO A 58 -4.233 -7.340 6.840 1.00 42.44 H new ATOM 0 HG2 PRO A 58 -4.455 -4.696 6.788 1.00 62.24 H new ATOM 0 HG3 PRO A 58 -3.133 -5.425 7.678 1.00 62.24 H new ATOM 0 HD2 PRO A 58 -3.073 -4.054 4.993 1.00 52.11 H new ATOM 0 HD3 PRO A 58 -1.873 -4.024 6.270 1.00 52.11 H new ATOM 837 N PRO A 59 -2.870 -9.326 4.388 1.00 71.41 N ATOM 838 CA PRO A 59 -3.101 -10.281 3.286 1.00 13.24 C ATOM 839 C PRO A 59 -4.327 -9.923 2.428 1.00 14.03 C ATOM 840 O PRO A 59 -5.419 -9.675 2.948 1.00 25.12 O ATOM 841 CB PRO A 59 -3.306 -11.632 4.004 1.00 63.12 C ATOM 842 CG PRO A 59 -3.442 -11.301 5.458 1.00 13.22 C ATOM 843 CD PRO A 59 -2.679 -10.024 5.665 1.00 10.20 C ATOM 0 HA PRO A 59 -2.269 -10.286 2.582 1.00 13.24 H new ATOM 0 HB2 PRO A 59 -4.196 -12.141 3.633 1.00 63.12 H new ATOM 0 HB3 PRO A 59 -2.462 -12.299 3.832 1.00 63.12 H new ATOM 0 HG2 PRO A 59 -4.489 -11.179 5.734 1.00 13.22 H new ATOM 0 HG3 PRO A 59 -3.040 -12.101 6.080 1.00 13.22 H new ATOM 0 HD2 PRO A 59 -3.071 -9.449 6.504 1.00 10.20 H new ATOM 0 HD3 PRO A 59 -1.625 -10.210 5.871 1.00 10.20 H new ATOM 851 N GLY A 60 -4.132 -9.892 1.110 1.00 25.13 N ATOM 852 CA GLY A 60 -5.189 -9.471 0.194 1.00 62.55 C ATOM 853 C GLY A 60 -4.973 -8.054 -0.331 1.00 34.51 C ATOM 854 O GLY A 60 -5.468 -7.692 -1.403 1.00 31.44 O ATOM 0 H GLY A 60 -3.257 -10.152 0.656 1.00 25.13 H new ATOM 0 HA2 GLY A 60 -5.235 -10.164 -0.646 1.00 62.55 H new ATOM 0 HA3 GLY A 60 -6.151 -9.524 0.704 1.00 62.55 H new ATOM 858 N TYR A 61 -4.229 -7.253 0.434 1.00 3.03 N ATOM 859 CA TYR A 61 -3.895 -5.877 0.047 1.00 72.20 C ATOM 860 C TYR A 61 -2.389 -5.718 -0.209 1.00 4.43 C ATOM 861 O TYR A 61 -1.555 -6.198 0.564 1.00 73.11 O ATOM 862 CB TYR A 61 -4.351 -4.889 1.134 1.00 33.43 C ATOM 863 CG TYR A 61 -5.860 -4.740 1.227 1.00 41.10 C ATOM 864 CD1 TYR A 61 -6.646 -5.723 1.821 1.00 62.23 C ATOM 865 CD2 TYR A 61 -6.499 -3.618 0.708 1.00 3.12 C ATOM 866 CE1 TYR A 61 -8.021 -5.591 1.896 1.00 22.42 C ATOM 867 CE2 TYR A 61 -7.871 -3.482 0.778 1.00 63.45 C ATOM 868 CZ TYR A 61 -8.628 -4.470 1.371 1.00 35.20 C ATOM 869 OH TYR A 61 -10.000 -4.341 1.430 1.00 63.02 O ATOM 0 H TYR A 61 -3.842 -7.536 1.334 1.00 3.03 H new ATOM 0 HA TYR A 61 -4.422 -5.656 -0.881 1.00 72.20 H new ATOM 0 HB2 TYR A 61 -3.967 -5.221 2.099 1.00 33.43 H new ATOM 0 HB3 TYR A 61 -3.910 -3.913 0.934 1.00 33.43 H new ATOM 0 HD1 TYR A 61 -6.174 -6.604 2.230 1.00 62.23 H new ATOM 0 HD2 TYR A 61 -5.912 -2.840 0.243 1.00 3.12 H new ATOM 0 HE1 TYR A 61 -8.616 -6.362 2.363 1.00 22.42 H new ATOM 0 HE2 TYR A 61 -8.350 -2.604 0.370 1.00 63.45 H new ATOM 0 HH TYR A 61 -10.267 -3.494 1.016 1.00 63.02 H new ATOM 879 N GLU A 62 -2.045 -5.046 -1.302 1.00 12.42 N ATOM 880 CA GLU A 62 -0.648 -4.811 -1.674 1.00 72.12 C ATOM 881 C GLU A 62 -0.302 -3.311 -1.658 1.00 31.35 C ATOM 882 O GLU A 62 -1.145 -2.467 -1.967 1.00 5.53 O ATOM 883 CB GLU A 62 -0.371 -5.407 -3.067 1.00 23.23 C ATOM 884 CG GLU A 62 -1.317 -4.909 -4.160 1.00 32.30 C ATOM 885 CD GLU A 62 -0.992 -5.484 -5.534 1.00 31.45 C ATOM 886 OE1 GLU A 62 -1.442 -6.608 -5.842 1.00 3.54 O ATOM 887 OE2 GLU A 62 -0.289 -4.810 -6.319 1.00 4.21 O ATOM 0 H GLU A 62 -2.721 -4.649 -1.955 1.00 12.42 H new ATOM 0 HA GLU A 62 -0.015 -5.303 -0.936 1.00 72.12 H new ATOM 0 HB2 GLU A 62 0.654 -5.171 -3.354 1.00 23.23 H new ATOM 0 HB3 GLU A 62 -0.443 -6.493 -3.006 1.00 23.23 H new ATOM 0 HG2 GLU A 62 -2.341 -5.172 -3.895 1.00 32.30 H new ATOM 0 HG3 GLU A 62 -1.269 -3.821 -4.207 1.00 32.30 H new ATOM 894 N PRO A 63 0.940 -2.956 -1.272 1.00 13.32 N ATOM 895 CA PRO A 63 1.402 -1.560 -1.303 1.00 64.23 C ATOM 896 C PRO A 63 1.599 -1.056 -2.743 1.00 72.20 C ATOM 897 O PRO A 63 2.218 -1.731 -3.568 1.00 43.24 O ATOM 898 CB PRO A 63 2.737 -1.608 -0.546 1.00 53.42 C ATOM 899 CG PRO A 63 3.221 -3.008 -0.721 1.00 73.44 C ATOM 900 CD PRO A 63 1.986 -3.875 -0.779 1.00 15.42 C ATOM 0 HA PRO A 63 0.682 -0.873 -0.859 1.00 64.23 H new ATOM 0 HB2 PRO A 63 3.449 -0.889 -0.952 1.00 53.42 H new ATOM 0 HB3 PRO A 63 2.604 -1.364 0.508 1.00 53.42 H new ATOM 0 HG2 PRO A 63 3.809 -3.106 -1.634 1.00 73.44 H new ATOM 0 HG3 PRO A 63 3.866 -3.304 0.107 1.00 73.44 H new ATOM 0 HD2 PRO A 63 2.123 -4.723 -1.449 1.00 15.42 H new ATOM 0 HD3 PRO A 63 1.734 -4.280 0.201 1.00 15.42 H new ATOM 908 N ASP A 64 1.076 0.127 -3.034 1.00 25.22 N ATOM 909 CA ASP A 64 1.093 0.668 -4.401 1.00 24.01 C ATOM 910 C ASP A 64 2.410 1.400 -4.713 1.00 71.14 C ATOM 911 O ASP A 64 2.784 2.353 -4.025 1.00 14.00 O ATOM 912 CB ASP A 64 -0.104 1.606 -4.600 1.00 61.33 C ATOM 913 CG ASP A 64 -0.180 2.182 -6.004 1.00 22.44 C ATOM 914 OD1 ASP A 64 -0.268 1.397 -6.969 1.00 3.31 O ATOM 915 OD2 ASP A 64 -0.185 3.421 -6.151 1.00 23.12 O ATOM 0 H ASP A 64 0.633 0.737 -2.347 1.00 25.22 H new ATOM 0 HA ASP A 64 1.019 -0.169 -5.096 1.00 24.01 H new ATOM 0 HB2 ASP A 64 -1.024 1.062 -4.386 1.00 61.33 H new ATOM 0 HB3 ASP A 64 -0.042 2.423 -3.881 1.00 61.33 H new ATOM 920 N ASP A 65 3.104 0.953 -5.759 1.00 11.43 N ATOM 921 CA ASP A 65 4.375 1.561 -6.160 1.00 52.41 C ATOM 922 C ASP A 65 4.150 2.785 -7.068 1.00 20.41 C ATOM 923 O ASP A 65 3.699 2.653 -8.210 1.00 30.43 O ATOM 924 CB ASP A 65 5.247 0.534 -6.898 1.00 73.22 C ATOM 925 CG ASP A 65 5.513 -0.715 -6.074 1.00 50.22 C ATOM 926 OD1 ASP A 65 6.269 -0.635 -5.084 1.00 21.41 O ATOM 927 OD2 ASP A 65 4.969 -1.787 -6.419 1.00 51.54 O ATOM 0 H ASP A 65 2.809 0.172 -6.345 1.00 11.43 H new ATOM 0 HA ASP A 65 4.883 1.890 -5.253 1.00 52.41 H new ATOM 0 HB2 ASP A 65 4.757 0.251 -7.830 1.00 73.22 H new ATOM 0 HB3 ASP A 65 6.197 0.996 -7.165 1.00 73.22 H new