USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 139:sc= -1.23 (180deg=-2.25) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.29 (180deg=1.24) USER MOD Single : A 21 ASN : amide:sc= -0.112 K(o=-0.11,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= -0.0272 X(o=-0.027,f=-0.18) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -122:sc= 1.42 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= -0.138 K(o=-0.14,f=-3!) USER MOD Single : A 55 ASN : amide:sc= -0.392 K(o=-0.39,f=-3.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.609 10.797 -5.056 1.00 31.01 N ATOM 148 CA GLU A 11 -3.765 10.158 -4.416 1.00 3.32 C ATOM 149 C GLU A 11 -3.344 9.303 -3.216 1.00 63.51 C ATOM 150 O GLU A 11 -4.176 8.680 -2.570 1.00 21.52 O ATOM 151 CB GLU A 11 -4.518 9.292 -5.429 1.00 60.24 C ATOM 152 CG GLU A 11 -5.051 10.066 -6.627 1.00 4.15 C ATOM 153 CD GLU A 11 -5.814 9.177 -7.591 1.00 24.53 C ATOM 154 OE1 GLU A 11 -5.179 8.579 -8.485 1.00 34.13 O ATOM 155 OE2 GLU A 11 -7.049 9.062 -7.449 1.00 12.15 O ATOM 0 HA GLU A 11 -4.421 10.950 -4.054 1.00 3.32 H new ATOM 0 HB2 GLU A 11 -3.853 8.505 -5.784 1.00 60.24 H new ATOM 0 HB3 GLU A 11 -5.351 8.802 -4.925 1.00 60.24 H new ATOM 0 HG2 GLU A 11 -5.704 10.866 -6.279 1.00 4.15 H new ATOM 0 HG3 GLU A 11 -4.220 10.538 -7.151 1.00 4.15 H new ATOM 162 N ALA A 12 -2.046 9.262 -2.948 1.00 43.44 N ATOM 163 CA ALA A 12 -1.513 8.583 -1.765 1.00 12.40 C ATOM 164 C ALA A 12 -1.426 9.554 -0.578 1.00 73.01 C ATOM 165 O ALA A 12 -1.640 10.761 -0.731 1.00 23.32 O ATOM 166 CB ALA A 12 -0.141 7.990 -2.076 1.00 4.30 C ATOM 0 H ALA A 12 -1.334 9.694 -3.537 1.00 43.44 H new ATOM 0 HA ALA A 12 -2.190 7.773 -1.492 1.00 12.40 H new ATOM 0 HB1 ALA A 12 0.247 7.487 -1.190 1.00 4.30 H new ATOM 0 HB2 ALA A 12 -0.231 7.272 -2.891 1.00 4.30 H new ATOM 0 HB3 ALA A 12 0.542 8.787 -2.369 1.00 4.30 H new ATOM 172 N CYS A 13 -1.098 9.035 0.598 1.00 65.01 N ATOM 173 CA CYS A 13 -0.960 9.880 1.790 1.00 65.35 C ATOM 174 C CYS A 13 0.517 10.233 2.018 1.00 54.43 C ATOM 175 O CYS A 13 1.392 9.370 1.947 1.00 12.32 O ATOM 176 CB CYS A 13 -1.532 9.160 3.020 1.00 61.54 C ATOM 177 SG CYS A 13 -3.338 8.890 2.956 1.00 71.00 S ATOM 0 H CYS A 13 -0.923 8.043 0.758 1.00 65.01 H new ATOM 0 HA CYS A 13 -1.520 10.802 1.635 1.00 65.35 H new ATOM 0 HB2 CYS A 13 -1.035 8.196 3.126 1.00 61.54 H new ATOM 0 HB3 CYS A 13 -1.294 9.741 3.911 1.00 61.54 H new ATOM 182 N LYS A 14 0.786 11.504 2.312 1.00 5.22 N ATOM 183 CA LYS A 14 2.160 12.017 2.333 1.00 12.41 C ATOM 184 C LYS A 14 2.924 11.549 3.581 1.00 62.52 C ATOM 185 O LYS A 14 2.542 11.850 4.712 1.00 52.13 O ATOM 186 CB LYS A 14 2.141 13.552 2.250 1.00 4.53 C ATOM 187 CG LYS A 14 3.513 14.183 2.032 1.00 32.20 C ATOM 188 CD LYS A 14 3.419 15.704 1.889 1.00 21.52 C ATOM 189 CE LYS A 14 4.778 16.331 1.607 1.00 31.33 C ATOM 190 NZ LYS A 14 4.690 17.808 1.457 1.00 31.34 N ATOM 0 H LYS A 14 0.074 12.198 2.539 1.00 5.22 H new ATOM 0 HA LYS A 14 2.686 11.616 1.467 1.00 12.41 H new ATOM 0 HB2 LYS A 14 1.482 13.853 1.436 1.00 4.53 H new ATOM 0 HB3 LYS A 14 1.713 13.949 3.170 1.00 4.53 H new ATOM 0 HG2 LYS A 14 4.165 13.936 2.870 1.00 32.20 H new ATOM 0 HG3 LYS A 14 3.970 13.761 1.137 1.00 32.20 H new ATOM 0 HD2 LYS A 14 2.730 15.951 1.081 1.00 21.52 H new ATOM 0 HD3 LYS A 14 3.005 16.130 2.803 1.00 21.52 H new ATOM 0 HE2 LYS A 14 5.464 16.089 2.419 1.00 31.33 H new ATOM 0 HE3 LYS A 14 5.195 15.898 0.698 1.00 31.33 H new ATOM 0 HZ1 LYS A 14 5.636 18.195 1.266 1.00 31.34 H new ATOM 0 HZ2 LYS A 14 4.056 18.039 0.666 1.00 31.34 H new ATOM 0 HZ3 LYS A 14 4.316 18.224 2.334 1.00 31.34 H new ATOM 204 N GLY A 15 4.014 10.813 3.360 1.00 52.10 N ATOM 205 CA GLY A 15 4.784 10.251 4.466 1.00 74.43 C ATOM 206 C GLY A 15 4.148 8.988 5.047 1.00 21.13 C ATOM 207 O GLY A 15 4.684 8.388 5.982 1.00 45.53 O ATOM 0 H GLY A 15 4.380 10.594 2.433 1.00 52.10 H new ATOM 0 HA2 GLY A 15 5.792 10.019 4.121 1.00 74.43 H new ATOM 0 HA3 GLY A 15 4.881 10.999 5.253 1.00 74.43 H new ATOM 211 N GLU A 16 3.020 8.578 4.466 1.00 45.11 N ATOM 212 CA GLU A 16 2.228 7.443 4.960 1.00 34.31 C ATOM 213 C GLU A 16 2.115 6.335 3.898 1.00 33.21 C ATOM 214 O GLU A 16 2.394 6.557 2.720 1.00 35.12 O ATOM 215 CB GLU A 16 0.831 7.922 5.378 1.00 53.14 C ATOM 216 CG GLU A 16 0.851 9.012 6.447 1.00 24.52 C ATOM 217 CD GLU A 16 -0.539 9.520 6.796 1.00 71.41 C ATOM 218 OE1 GLU A 16 -1.064 10.385 6.064 1.00 22.12 O ATOM 219 OE2 GLU A 16 -1.119 9.052 7.801 1.00 64.22 O ATOM 0 H GLU A 16 2.626 9.023 3.637 1.00 45.11 H new ATOM 0 HA GLU A 16 2.739 7.024 5.827 1.00 34.31 H new ATOM 0 HB2 GLU A 16 0.307 8.297 4.499 1.00 53.14 H new ATOM 0 HB3 GLU A 16 0.261 7.071 5.750 1.00 53.14 H new ATOM 0 HG2 GLU A 16 1.327 8.623 7.347 1.00 24.52 H new ATOM 0 HG3 GLU A 16 1.461 9.846 6.098 1.00 24.52 H new ATOM 226 N MET A 17 1.710 5.141 4.320 1.00 72.11 N ATOM 227 CA MET A 17 1.661 3.975 3.429 1.00 32.11 C ATOM 228 C MET A 17 0.298 3.848 2.721 1.00 43.41 C ATOM 229 O MET A 17 -0.750 4.101 3.313 1.00 55.11 O ATOM 230 CB MET A 17 1.948 2.705 4.238 1.00 64.34 C ATOM 231 CG MET A 17 3.315 2.706 4.914 1.00 0.44 C ATOM 232 SD MET A 17 3.547 1.299 6.016 1.00 15.24 S ATOM 233 CE MET A 17 3.217 -0.060 4.899 1.00 15.51 C ATOM 0 H MET A 17 1.409 4.950 5.276 1.00 72.11 H new ATOM 0 HA MET A 17 2.419 4.108 2.658 1.00 32.11 H new ATOM 0 HB2 MET A 17 1.176 2.587 4.999 1.00 64.34 H new ATOM 0 HB3 MET A 17 1.879 1.841 3.578 1.00 64.34 H new ATOM 0 HG2 MET A 17 4.093 2.697 4.151 1.00 0.44 H new ATOM 0 HG3 MET A 17 3.435 3.630 5.480 1.00 0.44 H new ATOM 0 HE1 MET A 17 3.932 -0.862 5.081 1.00 15.51 H new ATOM 0 HE2 MET A 17 2.205 -0.430 5.065 1.00 15.51 H new ATOM 0 HE3 MET A 17 3.313 0.284 3.869 1.00 15.51 H new ATOM 243 N LYS A 18 0.324 3.452 1.446 1.00 30.32 N ATOM 244 CA LYS A 18 -0.901 3.311 0.639 1.00 31.43 C ATOM 245 C LYS A 18 -1.219 1.832 0.340 1.00 43.52 C ATOM 246 O LYS A 18 -0.504 1.169 -0.418 1.00 50.33 O ATOM 247 CB LYS A 18 -0.762 4.095 -0.679 1.00 63.44 C ATOM 248 CG LYS A 18 -1.974 3.976 -1.606 1.00 74.23 C ATOM 249 CD LYS A 18 -1.723 4.633 -2.966 1.00 54.30 C ATOM 250 CE LYS A 18 -2.913 4.468 -3.911 1.00 10.24 C ATOM 251 NZ LYS A 18 -2.602 4.920 -5.295 1.00 71.45 N ATOM 0 H LYS A 18 1.182 3.221 0.944 1.00 30.32 H new ATOM 0 HA LYS A 18 -1.728 3.720 1.219 1.00 31.43 H new ATOM 0 HB2 LYS A 18 -0.596 5.147 -0.448 1.00 63.44 H new ATOM 0 HB3 LYS A 18 0.123 3.742 -1.208 1.00 63.44 H new ATOM 0 HG2 LYS A 18 -2.217 2.923 -1.751 1.00 74.23 H new ATOM 0 HG3 LYS A 18 -2.839 4.441 -1.133 1.00 74.23 H new ATOM 0 HD2 LYS A 18 -1.518 5.694 -2.824 1.00 54.30 H new ATOM 0 HD3 LYS A 18 -0.835 4.195 -3.422 1.00 54.30 H new ATOM 0 HE2 LYS A 18 -3.215 3.421 -3.932 1.00 10.24 H new ATOM 0 HE3 LYS A 18 -3.760 5.036 -3.527 1.00 10.24 H new ATOM 0 HZ1 LYS A 18 -3.337 4.577 -5.946 1.00 71.45 H new ATOM 0 HZ2 LYS A 18 -2.572 5.959 -5.322 1.00 71.45 H new ATOM 0 HZ3 LYS A 18 -1.679 4.540 -5.585 1.00 71.45 H new ATOM 265 N CYS A 19 -2.294 1.327 0.943 1.00 70.14 N ATOM 266 CA CYS A 19 -2.753 -0.053 0.713 1.00 52.35 C ATOM 267 C CYS A 19 -4.069 -0.059 -0.077 1.00 22.54 C ATOM 268 O CYS A 19 -5.083 0.460 0.390 1.00 41.04 O ATOM 269 CB CYS A 19 -2.966 -0.782 2.046 1.00 13.54 C ATOM 270 SG CYS A 19 -1.506 -0.798 3.144 1.00 13.24 S ATOM 0 H CYS A 19 -2.871 1.853 1.600 1.00 70.14 H new ATOM 0 HA CYS A 19 -1.983 -0.568 0.139 1.00 52.35 H new ATOM 0 HB2 CYS A 19 -3.796 -0.312 2.574 1.00 13.54 H new ATOM 0 HB3 CYS A 19 -3.261 -1.811 1.840 1.00 13.54 H new ATOM 275 N ILE A 20 -4.055 -0.653 -1.270 1.00 71.33 N ATOM 276 CA ILE A 20 -5.251 -0.712 -2.125 1.00 13.24 C ATOM 277 C ILE A 20 -5.502 -2.129 -2.652 1.00 72.12 C ATOM 278 O ILE A 20 -4.614 -2.979 -2.642 1.00 5.11 O ATOM 279 CB ILE A 20 -5.150 0.253 -3.340 1.00 20.20 C ATOM 280 CG1 ILE A 20 -3.987 -0.155 -4.264 1.00 61.35 C ATOM 281 CG2 ILE A 20 -4.985 1.696 -2.868 1.00 14.33 C ATOM 282 CD1 ILE A 20 -3.907 0.657 -5.541 1.00 33.42 C ATOM 0 H ILE A 20 -3.231 -1.102 -1.671 1.00 71.33 H new ATOM 0 HA ILE A 20 -6.083 -0.405 -1.491 1.00 13.24 H new ATOM 0 HB ILE A 20 -6.077 0.184 -3.910 1.00 20.20 H new ATOM 0 HG12 ILE A 20 -3.049 -0.051 -3.719 1.00 61.35 H new ATOM 0 HG13 ILE A 20 -4.092 -1.209 -4.521 1.00 61.35 H new ATOM 0 HG21 ILE A 20 -4.916 2.356 -3.733 1.00 14.33 H new ATOM 0 HG22 ILE A 20 -5.845 1.981 -2.262 1.00 14.33 H new ATOM 0 HG23 ILE A 20 -4.076 1.782 -2.272 1.00 14.33 H new ATOM 0 HD11 ILE A 20 -3.064 0.312 -6.139 1.00 33.42 H new ATOM 0 HD12 ILE A 20 -4.829 0.534 -6.109 1.00 33.42 H new ATOM 0 HD13 ILE A 20 -3.770 1.710 -5.295 1.00 33.42 H new ATOM 294 N ASN A 21 -6.725 -2.382 -3.099 1.00 42.12 N ATOM 295 CA ASN A 21 -7.062 -3.652 -3.743 1.00 21.45 C ATOM 296 C ASN A 21 -7.338 -3.442 -5.240 1.00 13.32 C ATOM 297 O ASN A 21 -7.410 -2.307 -5.714 1.00 5.15 O ATOM 298 CB ASN A 21 -8.266 -4.314 -3.051 1.00 22.44 C ATOM 299 CG ASN A 21 -9.526 -3.463 -3.067 1.00 13.53 C ATOM 300 OD1 ASN A 21 -9.755 -2.677 -3.978 1.00 51.34 O ATOM 301 ND2 ASN A 21 -10.358 -3.625 -2.060 1.00 20.23 N ATOM 0 H ASN A 21 -7.503 -1.726 -3.029 1.00 42.12 H new ATOM 0 HA ASN A 21 -6.208 -4.322 -3.645 1.00 21.45 H new ATOM 0 HB2 ASN A 21 -8.475 -5.266 -3.539 1.00 22.44 H new ATOM 0 HB3 ASN A 21 -8.002 -4.537 -2.017 1.00 22.44 H new ATOM 0 HD21 ASN A 21 -11.224 -3.087 -2.022 1.00 20.23 H new ATOM 0 HD22 ASN A 21 -10.137 -4.288 -1.317 1.00 20.23 H new ATOM 308 N HIS A 22 -7.514 -4.536 -5.976 1.00 12.05 N ATOM 309 CA HIS A 22 -7.742 -4.457 -7.425 1.00 63.25 C ATOM 310 C HIS A 22 -9.180 -4.005 -7.737 1.00 42.02 C ATOM 311 O HIS A 22 -9.524 -3.723 -8.886 1.00 53.03 O ATOM 312 CB HIS A 22 -7.444 -5.808 -8.089 1.00 1.51 C ATOM 313 CG HIS A 22 -6.111 -6.383 -7.707 1.00 1.13 C ATOM 314 ND1 HIS A 22 -5.943 -7.237 -6.642 1.00 31.03 N ATOM 315 CD2 HIS A 22 -4.874 -6.196 -8.229 1.00 72.13 C ATOM 316 CE1 HIS A 22 -4.672 -7.553 -6.526 1.00 35.24 C ATOM 317 NE2 HIS A 22 -3.998 -6.936 -7.472 1.00 73.03 N ATOM 0 H HIS A 22 -7.504 -5.484 -5.601 1.00 12.05 H new ATOM 0 HA HIS A 22 -7.061 -3.711 -7.834 1.00 63.25 H new ATOM 0 HB2 HIS A 22 -8.227 -6.517 -7.819 1.00 1.51 H new ATOM 0 HB3 HIS A 22 -7.482 -5.688 -9.172 1.00 1.51 H new ATOM 0 HD2 HIS A 22 -4.624 -5.581 -9.081 1.00 72.13 H new ATOM 0 HE1 HIS A 22 -4.252 -8.210 -5.779 1.00 35.24 H new ATOM 0 HE2 HIS A 22 -2.991 -6.997 -7.619 1.00 73.03 H new ATOM 326 N TYR A 23 -10.012 -3.956 -6.702 1.00 74.01 N ATOM 327 CA TYR A 23 -11.400 -3.491 -6.820 1.00 51.34 C ATOM 328 C TYR A 23 -11.483 -1.951 -6.833 1.00 35.35 C ATOM 329 O TYR A 23 -12.461 -1.371 -7.314 1.00 71.54 O ATOM 330 CB TYR A 23 -12.224 -4.071 -5.658 1.00 63.31 C ATOM 331 CG TYR A 23 -13.698 -3.711 -5.692 1.00 24.32 C ATOM 332 CD1 TYR A 23 -14.508 -4.130 -6.740 1.00 24.13 C ATOM 333 CD2 TYR A 23 -14.280 -2.965 -4.669 1.00 51.20 C ATOM 334 CE1 TYR A 23 -15.851 -3.816 -6.771 1.00 41.44 C ATOM 335 CE2 TYR A 23 -15.623 -2.646 -4.696 1.00 14.33 C ATOM 336 CZ TYR A 23 -16.403 -3.076 -5.749 1.00 12.55 C ATOM 337 OH TYR A 23 -17.743 -2.765 -5.780 1.00 32.34 O ATOM 0 H TYR A 23 -9.749 -4.236 -5.757 1.00 74.01 H new ATOM 0 HA TYR A 23 -11.808 -3.840 -7.769 1.00 51.34 H new ATOM 0 HB2 TYR A 23 -12.128 -5.157 -5.667 1.00 63.31 H new ATOM 0 HB3 TYR A 23 -11.799 -3.721 -4.717 1.00 63.31 H new ATOM 0 HD1 TYR A 23 -14.079 -4.711 -7.543 1.00 24.13 H new ATOM 0 HD2 TYR A 23 -13.671 -2.631 -3.842 1.00 51.20 H new ATOM 0 HE1 TYR A 23 -16.467 -4.149 -7.593 1.00 41.44 H new ATOM 0 HE2 TYR A 23 -16.060 -2.064 -3.898 1.00 14.33 H new ATOM 0 HH TYR A 23 -17.975 -2.240 -4.986 1.00 32.34 H new ATOM 347 N GLY A 24 -10.445 -1.292 -6.311 1.00 15.22 N ATOM 348 CA GLY A 24 -10.407 0.170 -6.290 1.00 40.43 C ATOM 349 C GLY A 24 -10.431 0.765 -4.881 1.00 55.13 C ATOM 350 O GLY A 24 -10.311 1.982 -4.714 1.00 71.12 O ATOM 0 H GLY A 24 -9.628 -1.744 -5.901 1.00 15.22 H new ATOM 0 HA2 GLY A 24 -9.507 0.509 -6.803 1.00 40.43 H new ATOM 0 HA3 GLY A 24 -11.258 0.555 -6.852 1.00 40.43 H new ATOM 354 N GLY A 25 -10.585 -0.087 -3.869 1.00 14.41 N ATOM 355 CA GLY A 25 -10.604 0.370 -2.479 1.00 41.23 C ATOM 356 C GLY A 25 -9.295 1.028 -2.039 1.00 24.13 C ATOM 357 O GLY A 25 -8.221 0.438 -2.167 1.00 32.32 O ATOM 0 H GLY A 25 -10.698 -1.094 -3.984 1.00 14.41 H new ATOM 0 HA2 GLY A 25 -11.421 1.080 -2.349 1.00 41.23 H new ATOM 0 HA3 GLY A 25 -10.812 -0.479 -1.828 1.00 41.23 H new ATOM 361 N TYR A 26 -9.390 2.246 -1.507 1.00 20.44 N ATOM 362 CA TYR A 26 -8.210 3.026 -1.104 1.00 34.13 C ATOM 363 C TYR A 26 -8.095 3.153 0.426 1.00 34.11 C ATOM 364 O TYR A 26 -8.997 3.672 1.084 1.00 74.30 O ATOM 365 CB TYR A 26 -8.275 4.422 -1.743 1.00 25.21 C ATOM 366 CG TYR A 26 -7.204 5.381 -1.246 1.00 41.22 C ATOM 367 CD1 TYR A 26 -5.878 5.240 -1.640 1.00 74.24 C ATOM 368 CD2 TYR A 26 -7.523 6.422 -0.379 1.00 13.51 C ATOM 369 CE1 TYR A 26 -4.904 6.109 -1.186 1.00 60.41 C ATOM 370 CE2 TYR A 26 -6.554 7.294 0.077 1.00 32.10 C ATOM 371 CZ TYR A 26 -5.245 7.134 -0.329 1.00 14.22 C ATOM 372 OH TYR A 26 -4.275 8.006 0.113 1.00 5.30 O ATOM 0 H TYR A 26 -10.278 2.721 -1.342 1.00 20.44 H new ATOM 0 HA TYR A 26 -7.324 2.496 -1.454 1.00 34.13 H new ATOM 0 HB2 TYR A 26 -8.183 4.320 -2.824 1.00 25.21 H new ATOM 0 HB3 TYR A 26 -9.256 4.855 -1.546 1.00 25.21 H new ATOM 0 HD1 TYR A 26 -5.605 4.439 -2.311 1.00 74.24 H new ATOM 0 HD2 TYR A 26 -8.546 6.550 -0.057 1.00 13.51 H new ATOM 0 HE1 TYR A 26 -3.879 5.986 -1.502 1.00 60.41 H new ATOM 0 HE2 TYR A 26 -6.820 8.097 0.748 1.00 32.10 H new ATOM 0 HH TYR A 26 -4.241 7.989 1.092 1.00 5.30 H new ATOM 382 N LEU A 27 -6.973 2.685 0.981 1.00 22.34 N ATOM 383 CA LEU A 27 -6.699 2.798 2.424 1.00 42.15 C ATOM 384 C LEU A 27 -5.257 3.280 2.691 1.00 51.14 C ATOM 385 O LEU A 27 -4.319 2.862 2.016 1.00 11.04 O ATOM 386 CB LEU A 27 -6.915 1.444 3.124 1.00 51.13 C ATOM 387 CG LEU A 27 -8.341 0.868 3.052 1.00 73.40 C ATOM 388 CD1 LEU A 27 -8.410 -0.498 3.732 1.00 20.12 C ATOM 389 CD2 LEU A 27 -9.353 1.832 3.674 1.00 63.23 C ATOM 0 H LEU A 27 -6.234 2.221 0.453 1.00 22.34 H new ATOM 0 HA LEU A 27 -7.394 3.535 2.827 1.00 42.15 H new ATOM 0 HB2 LEU A 27 -6.229 0.718 2.688 1.00 51.13 H new ATOM 0 HB3 LEU A 27 -6.640 1.552 4.173 1.00 51.13 H new ATOM 0 HG LEU A 27 -8.598 0.739 2.001 1.00 73.40 H new ATOM 0 HD11 LEU A 27 -9.427 -0.885 3.669 1.00 20.12 H new ATOM 0 HD12 LEU A 27 -7.728 -1.187 3.234 1.00 20.12 H new ATOM 0 HD13 LEU A 27 -8.125 -0.398 4.779 1.00 20.12 H new ATOM 0 HD21 LEU A 27 -10.352 1.401 3.610 1.00 63.23 H new ATOM 0 HD22 LEU A 27 -9.097 2.003 4.720 1.00 63.23 H new ATOM 0 HD23 LEU A 27 -9.331 2.780 3.136 1.00 63.23 H new ATOM 401 N CYS A 28 -5.086 4.163 3.675 1.00 63.10 N ATOM 402 CA CYS A 28 -3.746 4.587 4.122 1.00 61.42 C ATOM 403 C CYS A 28 -3.412 4.009 5.503 1.00 65.03 C ATOM 404 O CYS A 28 -4.256 3.982 6.398 1.00 73.43 O ATOM 405 CB CYS A 28 -3.627 6.118 4.167 1.00 53.52 C ATOM 406 SG CYS A 28 -3.535 6.914 2.531 1.00 12.22 S ATOM 0 H CYS A 28 -5.854 4.602 4.182 1.00 63.10 H new ATOM 0 HA CYS A 28 -3.033 4.201 3.394 1.00 61.42 H new ATOM 0 HB2 CYS A 28 -4.484 6.521 4.706 1.00 53.52 H new ATOM 0 HB3 CYS A 28 -2.737 6.385 4.738 1.00 53.52 H new ATOM 411 N LEU A 29 -2.176 3.549 5.668 1.00 44.42 N ATOM 412 CA LEU A 29 -1.708 2.992 6.945 1.00 4.54 C ATOM 413 C LEU A 29 -0.477 3.757 7.470 1.00 53.32 C ATOM 414 O LEU A 29 0.247 4.392 6.695 1.00 72.02 O ATOM 415 CB LEU A 29 -1.371 1.498 6.780 1.00 64.24 C ATOM 416 CG LEU A 29 -2.568 0.581 6.466 1.00 12.42 C ATOM 417 CD1 LEU A 29 -2.119 -0.878 6.364 1.00 33.01 C ATOM 418 CD2 LEU A 29 -3.665 0.736 7.519 1.00 71.42 C ATOM 0 H LEU A 29 -1.471 3.549 4.931 1.00 44.42 H new ATOM 0 HA LEU A 29 -2.510 3.101 7.675 1.00 4.54 H new ATOM 0 HB2 LEU A 29 -0.637 1.395 5.981 1.00 64.24 H new ATOM 0 HB3 LEU A 29 -0.897 1.147 7.696 1.00 64.24 H new ATOM 0 HG LEU A 29 -2.980 0.881 5.502 1.00 12.42 H new ATOM 0 HD11 LEU A 29 -2.980 -1.509 6.142 1.00 33.01 H new ATOM 0 HD12 LEU A 29 -1.381 -0.977 5.568 1.00 33.01 H new ATOM 0 HD13 LEU A 29 -1.676 -1.189 7.310 1.00 33.01 H new ATOM 0 HD21 LEU A 29 -4.499 0.078 7.275 1.00 71.42 H new ATOM 0 HD22 LEU A 29 -3.269 0.471 8.499 1.00 71.42 H new ATOM 0 HD23 LEU A 29 -4.011 1.770 7.535 1.00 71.42 H new ATOM 430 N PRO A 30 -0.237 3.724 8.803 1.00 65.14 N ATOM 431 CA PRO A 30 0.943 4.363 9.420 1.00 61.34 C ATOM 432 C PRO A 30 2.278 3.869 8.830 1.00 2.24 C ATOM 433 O PRO A 30 2.380 2.750 8.337 1.00 32.11 O ATOM 434 CB PRO A 30 0.828 3.972 10.904 1.00 61.23 C ATOM 435 CG PRO A 30 -0.621 3.689 11.107 1.00 12.34 C ATOM 436 CD PRO A 30 -1.104 3.086 9.814 1.00 73.20 C ATOM 0 HA PRO A 30 0.951 5.439 9.245 1.00 61.34 H new ATOM 0 HB2 PRO A 30 1.438 3.098 11.132 1.00 61.23 H new ATOM 0 HB3 PRO A 30 1.169 4.778 11.554 1.00 61.23 H new ATOM 0 HG2 PRO A 30 -0.773 3.002 11.940 1.00 12.34 H new ATOM 0 HG3 PRO A 30 -1.169 4.601 11.342 1.00 12.34 H new ATOM 0 HD2 PRO A 30 -0.997 2.001 9.810 1.00 73.20 H new ATOM 0 HD3 PRO A 30 -2.157 3.303 9.637 1.00 73.20 H new ATOM 444 N ARG A 31 3.310 4.701 8.926 1.00 31.43 N ATOM 445 CA ARG A 31 4.616 4.418 8.303 1.00 24.41 C ATOM 446 C ARG A 31 5.422 3.341 9.074 1.00 75.23 C ATOM 447 O ARG A 31 6.603 3.113 8.801 1.00 33.12 O ATOM 448 CB ARG A 31 5.415 5.727 8.213 1.00 31.12 C ATOM 449 CG ARG A 31 6.668 5.636 7.348 1.00 62.13 C ATOM 450 CD ARG A 31 7.408 6.966 7.279 1.00 13.10 C ATOM 451 NE ARG A 31 8.437 6.961 6.243 1.00 65.11 N ATOM 452 CZ ARG A 31 8.418 7.740 5.196 1.00 44.15 C ATOM 453 NH1 ARG A 31 7.440 8.564 5.013 1.00 3.41 N ATOM 454 NH2 ARG A 31 9.368 7.680 4.323 1.00 11.15 N ATOM 0 H ARG A 31 3.275 5.586 9.432 1.00 31.43 H new ATOM 0 HA ARG A 31 4.438 4.014 7.307 1.00 24.41 H new ATOM 0 HB2 ARG A 31 4.768 6.508 7.814 1.00 31.12 H new ATOM 0 HB3 ARG A 31 5.703 6.034 9.219 1.00 31.12 H new ATOM 0 HG2 ARG A 31 7.332 4.871 7.750 1.00 62.13 H new ATOM 0 HG3 ARG A 31 6.392 5.321 6.342 1.00 62.13 H new ATOM 0 HD2 ARG A 31 6.697 7.768 7.081 1.00 13.10 H new ATOM 0 HD3 ARG A 31 7.866 7.178 8.245 1.00 13.10 H new ATOM 0 HE ARG A 31 9.216 6.311 6.343 1.00 65.11 H new ATOM 0 HH11 ARG A 31 6.677 8.608 5.689 1.00 3.41 H new ATOM 0 HH12 ARG A 31 7.431 9.170 4.193 1.00 3.41 H new ATOM 0 HH21 ARG A 31 10.137 7.022 4.450 1.00 11.15 H new ATOM 0 HH22 ARG A 31 9.349 8.291 3.506 1.00 11.15 H new ATOM 468 N SER A 32 4.764 2.662 10.009 1.00 41.54 N ATOM 469 CA SER A 32 5.418 1.676 10.888 1.00 34.43 C ATOM 470 C SER A 32 6.067 0.507 10.116 1.00 13.20 C ATOM 471 O SER A 32 6.960 -0.166 10.639 1.00 24.42 O ATOM 472 CB SER A 32 4.402 1.119 11.894 1.00 74.15 C ATOM 473 OG SER A 32 4.987 0.143 12.750 1.00 74.41 O ATOM 0 H SER A 32 3.765 2.773 10.185 1.00 41.54 H new ATOM 0 HA SER A 32 6.220 2.204 11.404 1.00 34.43 H new ATOM 0 HB2 SER A 32 4.000 1.935 12.494 1.00 74.15 H new ATOM 0 HB3 SER A 32 3.564 0.676 11.357 1.00 74.15 H new ATOM 0 HG SER A 32 4.312 -0.188 13.378 1.00 74.41 H new ATOM 479 N ALA A 33 5.624 0.264 8.886 1.00 64.44 N ATOM 480 CA ALA A 33 6.141 -0.858 8.086 1.00 30.14 C ATOM 481 C ALA A 33 6.869 -0.378 6.819 1.00 31.42 C ATOM 482 O ALA A 33 6.471 0.603 6.190 1.00 52.14 O ATOM 483 CB ALA A 33 5.003 -1.802 7.719 1.00 55.43 C ATOM 0 H ALA A 33 4.911 0.823 8.417 1.00 64.44 H new ATOM 0 HA ALA A 33 6.872 -1.390 8.695 1.00 30.14 H new ATOM 0 HB1 ALA A 33 5.393 -2.630 7.127 1.00 55.43 H new ATOM 0 HB2 ALA A 33 4.545 -2.191 8.629 1.00 55.43 H new ATOM 0 HB3 ALA A 33 4.255 -1.262 7.138 1.00 55.43 H new ATOM 753 N HIS A 53 7.697 -8.551 -2.156 1.00 34.42 N ATOM 754 CA HIS A 53 6.887 -7.581 -1.412 1.00 63.12 C ATOM 755 C HIS A 53 6.450 -8.166 -0.059 1.00 74.44 C ATOM 756 O HIS A 53 5.990 -9.306 0.010 1.00 75.23 O ATOM 757 CB HIS A 53 5.648 -7.164 -2.229 1.00 45.12 C ATOM 758 CG HIS A 53 5.929 -6.157 -3.309 1.00 34.42 C ATOM 759 ND1 HIS A 53 6.446 -6.488 -4.543 1.00 20.42 N ATOM 760 CD2 HIS A 53 5.734 -4.816 -3.340 1.00 14.33 C ATOM 761 CE1 HIS A 53 6.557 -5.401 -5.278 1.00 0.30 C ATOM 762 NE2 HIS A 53 6.130 -4.372 -4.574 1.00 30.54 N ATOM 0 HA HIS A 53 7.500 -6.698 -1.232 1.00 63.12 H new ATOM 0 HB2 HIS A 53 5.210 -8.053 -2.683 1.00 45.12 H new ATOM 0 HB3 HIS A 53 4.901 -6.752 -1.550 1.00 45.12 H new ATOM 0 HD1 HIS A 53 6.703 -7.429 -4.841 1.00 20.42 H new ATOM 0 HD2 HIS A 53 5.339 -4.209 -2.539 1.00 14.33 H new ATOM 0 HE1 HIS A 53 6.935 -5.360 -6.289 1.00 0.30 H new ATOM 771 N PRO A 54 6.586 -7.393 1.038 1.00 75.31 N ATOM 772 CA PRO A 54 6.231 -7.863 2.392 1.00 63.23 C ATOM 773 C PRO A 54 4.714 -7.954 2.621 1.00 21.23 C ATOM 774 O PRO A 54 4.246 -8.760 3.426 1.00 32.13 O ATOM 775 CB PRO A 54 6.852 -6.797 3.303 1.00 21.41 C ATOM 776 CG PRO A 54 6.864 -5.557 2.475 1.00 43.11 C ATOM 777 CD PRO A 54 7.107 -6.009 1.056 1.00 71.33 C ATOM 0 HA PRO A 54 6.593 -8.874 2.576 1.00 63.23 H new ATOM 0 HB2 PRO A 54 6.266 -6.661 4.212 1.00 21.41 H new ATOM 0 HB3 PRO A 54 7.859 -7.077 3.612 1.00 21.41 H new ATOM 0 HG2 PRO A 54 5.917 -5.023 2.558 1.00 43.11 H new ATOM 0 HG3 PRO A 54 7.646 -4.874 2.806 1.00 43.11 H new ATOM 0 HD2 PRO A 54 6.586 -5.375 0.338 1.00 71.33 H new ATOM 0 HD3 PRO A 54 8.166 -5.976 0.800 1.00 71.33 H new ATOM 785 N ASN A 55 3.957 -7.108 1.915 1.00 55.32 N ATOM 786 CA ASN A 55 2.495 -7.027 2.068 1.00 65.32 C ATOM 787 C ASN A 55 2.059 -6.860 3.539 1.00 60.24 C ATOM 788 O ASN A 55 1.388 -7.722 4.105 1.00 12.10 O ATOM 789 CB ASN A 55 1.807 -8.237 1.420 1.00 31.10 C ATOM 790 CG ASN A 55 1.936 -8.221 -0.093 1.00 74.14 C ATOM 791 OD1 ASN A 55 2.912 -7.723 -0.642 1.00 52.43 O ATOM 792 ND2 ASN A 55 0.936 -8.735 -0.779 1.00 43.33 N ATOM 0 H ASN A 55 4.336 -6.461 1.223 1.00 55.32 H new ATOM 0 HA ASN A 55 2.173 -6.127 1.545 1.00 65.32 H new ATOM 0 HB2 ASN A 55 2.244 -9.155 1.812 1.00 31.10 H new ATOM 0 HB3 ASN A 55 0.752 -8.244 1.694 1.00 31.10 H new ATOM 0 HD21 ASN A 55 0.959 -8.726 -1.799 1.00 43.33 H new ATOM 0 HD22 ASN A 55 0.138 -9.142 -0.291 1.00 43.33 H new ATOM 799 N PRO A 56 2.462 -5.740 4.177 1.00 21.12 N ATOM 800 CA PRO A 56 2.073 -5.409 5.563 1.00 35.31 C ATOM 801 C PRO A 56 0.564 -5.154 5.710 1.00 13.32 C ATOM 802 O PRO A 56 0.034 -5.135 6.822 1.00 15.35 O ATOM 803 CB PRO A 56 2.876 -4.137 5.870 1.00 4.23 C ATOM 804 CG PRO A 56 3.151 -3.535 4.536 1.00 63.53 C ATOM 805 CD PRO A 56 3.330 -4.693 3.596 1.00 44.14 C ATOM 0 HA PRO A 56 2.281 -6.231 6.248 1.00 35.31 H new ATOM 0 HB2 PRO A 56 2.310 -3.454 6.504 1.00 4.23 H new ATOM 0 HB3 PRO A 56 3.801 -4.370 6.398 1.00 4.23 H new ATOM 0 HG2 PRO A 56 2.327 -2.896 4.218 1.00 63.53 H new ATOM 0 HG3 PRO A 56 4.045 -2.912 4.564 1.00 63.53 H new ATOM 0 HD2 PRO A 56 3.027 -4.437 2.581 1.00 44.14 H new ATOM 0 HD3 PRO A 56 4.370 -5.014 3.547 1.00 44.14 H new ATOM 813 N CYS A 57 -0.116 -4.950 4.582 1.00 70.24 N ATOM 814 CA CYS A 57 -1.539 -4.593 4.581 1.00 72.24 C ATOM 815 C CYS A 57 -2.411 -5.856 4.660 1.00 13.13 C ATOM 816 O CYS A 57 -2.113 -6.861 4.012 1.00 64.43 O ATOM 817 CB CYS A 57 -1.888 -3.821 3.297 1.00 42.15 C ATOM 818 SG CYS A 57 -0.631 -2.595 2.787 1.00 12.21 S ATOM 0 H CYS A 57 0.296 -5.026 3.652 1.00 70.24 H new ATOM 0 HA CYS A 57 -1.734 -3.967 5.451 1.00 72.24 H new ATOM 0 HB2 CYS A 57 -2.031 -4.535 2.486 1.00 42.15 H new ATOM 0 HB3 CYS A 57 -2.839 -3.309 3.443 1.00 42.15 H new ATOM 823 N PRO A 58 -3.498 -5.821 5.467 1.00 11.21 N ATOM 824 CA PRO A 58 -4.392 -6.982 5.678 1.00 25.15 C ATOM 825 C PRO A 58 -4.794 -7.707 4.377 1.00 52.31 C ATOM 826 O PRO A 58 -5.039 -7.065 3.350 1.00 23.54 O ATOM 827 CB PRO A 58 -5.622 -6.348 6.338 1.00 21.14 C ATOM 828 CG PRO A 58 -5.077 -5.180 7.086 1.00 63.44 C ATOM 829 CD PRO A 58 -3.936 -4.646 6.254 1.00 1.34 C ATOM 0 HA PRO A 58 -3.903 -7.757 6.269 1.00 25.15 H new ATOM 0 HB2 PRO A 58 -6.356 -6.037 5.595 1.00 21.14 H new ATOM 0 HB3 PRO A 58 -6.122 -7.050 7.006 1.00 21.14 H new ATOM 0 HG2 PRO A 58 -5.843 -4.418 7.232 1.00 63.44 H new ATOM 0 HG3 PRO A 58 -4.732 -5.478 8.076 1.00 63.44 H new ATOM 0 HD2 PRO A 58 -4.259 -3.829 5.609 1.00 1.34 H new ATOM 0 HD3 PRO A 58 -3.131 -4.260 6.879 1.00 1.34 H new ATOM 837 N PRO A 59 -4.879 -9.059 4.407 1.00 71.21 N ATOM 838 CA PRO A 59 -5.235 -9.862 3.221 1.00 11.45 C ATOM 839 C PRO A 59 -6.463 -9.314 2.477 1.00 2.24 C ATOM 840 O PRO A 59 -7.519 -9.080 3.074 1.00 21.30 O ATOM 841 CB PRO A 59 -5.525 -11.244 3.815 1.00 21.53 C ATOM 842 CG PRO A 59 -4.661 -11.309 5.029 1.00 32.14 C ATOM 843 CD PRO A 59 -4.632 -9.908 5.591 1.00 70.13 C ATOM 0 HA PRO A 59 -4.443 -9.860 2.472 1.00 11.45 H new ATOM 0 HB2 PRO A 59 -6.579 -11.355 4.070 1.00 21.53 H new ATOM 0 HB3 PRO A 59 -5.282 -12.039 3.110 1.00 21.53 H new ATOM 0 HG2 PRO A 59 -5.063 -12.014 5.757 1.00 32.14 H new ATOM 0 HG3 PRO A 59 -3.657 -11.649 4.776 1.00 32.14 H new ATOM 0 HD2 PRO A 59 -5.397 -9.765 6.354 1.00 70.13 H new ATOM 0 HD3 PRO A 59 -3.672 -9.681 6.055 1.00 70.13 H new ATOM 851 N GLY A 60 -6.318 -9.135 1.168 1.00 13.31 N ATOM 852 CA GLY A 60 -7.341 -8.463 0.371 1.00 63.01 C ATOM 853 C GLY A 60 -6.860 -7.110 -0.149 1.00 73.42 C ATOM 854 O GLY A 60 -7.216 -6.693 -1.252 1.00 32.21 O ATOM 0 H GLY A 60 -5.504 -9.445 0.637 1.00 13.31 H new ATOM 0 HA2 GLY A 60 -7.620 -9.097 -0.471 1.00 63.01 H new ATOM 0 HA3 GLY A 60 -8.237 -8.322 0.975 1.00 63.01 H new ATOM 858 N TYR A 61 -6.050 -6.428 0.661 1.00 61.12 N ATOM 859 CA TYR A 61 -5.420 -5.160 0.267 1.00 74.50 C ATOM 860 C TYR A 61 -3.894 -5.318 0.171 1.00 24.01 C ATOM 861 O TYR A 61 -3.271 -5.978 1.003 1.00 64.10 O ATOM 862 CB TYR A 61 -5.775 -4.050 1.270 1.00 71.31 C ATOM 863 CG TYR A 61 -7.243 -3.662 1.260 1.00 73.03 C ATOM 864 CD1 TYR A 61 -8.181 -4.370 2.008 1.00 43.11 C ATOM 865 CD2 TYR A 61 -7.690 -2.587 0.499 1.00 65.15 C ATOM 866 CE1 TYR A 61 -9.518 -4.019 1.993 1.00 31.31 C ATOM 867 CE2 TYR A 61 -9.025 -2.232 0.479 1.00 60.41 C ATOM 868 CZ TYR A 61 -9.936 -2.948 1.229 1.00 33.41 C ATOM 869 OH TYR A 61 -11.268 -2.597 1.207 1.00 65.24 O ATOM 0 H TYR A 61 -5.811 -6.734 1.604 1.00 61.12 H new ATOM 0 HA TYR A 61 -5.801 -4.881 -0.715 1.00 74.50 H new ATOM 0 HB2 TYR A 61 -5.502 -4.379 2.273 1.00 71.31 H new ATOM 0 HB3 TYR A 61 -5.174 -3.168 1.049 1.00 71.31 H new ATOM 0 HD1 TYR A 61 -7.858 -5.207 2.610 1.00 43.11 H new ATOM 0 HD2 TYR A 61 -6.981 -2.020 -0.086 1.00 65.15 H new ATOM 0 HE1 TYR A 61 -10.233 -4.580 2.577 1.00 31.31 H new ATOM 0 HE2 TYR A 61 -9.355 -1.397 -0.121 1.00 60.41 H new ATOM 0 HH TYR A 61 -11.392 -1.822 0.621 1.00 65.24 H new ATOM 879 N GLU A 62 -3.297 -4.705 -0.844 1.00 32.41 N ATOM 880 CA GLU A 62 -1.853 -4.815 -1.085 1.00 55.32 C ATOM 881 C GLU A 62 -1.208 -3.431 -1.297 1.00 23.31 C ATOM 882 O GLU A 62 -1.885 -2.468 -1.655 1.00 63.53 O ATOM 883 CB GLU A 62 -1.596 -5.720 -2.301 1.00 55.14 C ATOM 884 CG GLU A 62 -2.315 -5.278 -3.574 1.00 4.41 C ATOM 885 CD GLU A 62 -2.056 -6.210 -4.750 1.00 71.34 C ATOM 886 OE1 GLU A 62 -2.305 -7.428 -4.611 1.00 61.22 O ATOM 887 OE2 GLU A 62 -1.624 -5.730 -5.821 1.00 21.14 O ATOM 0 H GLU A 62 -3.789 -4.122 -1.521 1.00 32.41 H new ATOM 0 HA GLU A 62 -1.393 -5.259 -0.202 1.00 55.32 H new ATOM 0 HB2 GLU A 62 -0.524 -5.753 -2.495 1.00 55.14 H new ATOM 0 HB3 GLU A 62 -1.906 -6.736 -2.056 1.00 55.14 H new ATOM 0 HG2 GLU A 62 -3.387 -5.231 -3.383 1.00 4.41 H new ATOM 0 HG3 GLU A 62 -1.993 -4.270 -3.837 1.00 4.41 H new ATOM 894 N PRO A 63 0.114 -3.312 -1.053 1.00 70.43 N ATOM 895 CA PRO A 63 0.856 -2.050 -1.257 1.00 4.41 C ATOM 896 C PRO A 63 0.843 -1.578 -2.724 1.00 75.42 C ATOM 897 O PRO A 63 1.046 -2.371 -3.644 1.00 30.31 O ATOM 898 CB PRO A 63 2.291 -2.399 -0.814 1.00 61.54 C ATOM 899 CG PRO A 63 2.153 -3.634 0.019 1.00 10.33 C ATOM 900 CD PRO A 63 0.988 -4.386 -0.553 1.00 71.45 C ATOM 0 HA PRO A 63 0.410 -1.228 -0.698 1.00 4.41 H new ATOM 0 HB2 PRO A 63 2.937 -2.574 -1.674 1.00 61.54 H new ATOM 0 HB3 PRO A 63 2.736 -1.585 -0.241 1.00 61.54 H new ATOM 0 HG2 PRO A 63 3.062 -4.234 -0.018 1.00 10.33 H new ATOM 0 HG3 PRO A 63 1.980 -3.382 1.065 1.00 10.33 H new ATOM 0 HD2 PRO A 63 1.296 -5.061 -1.352 1.00 71.45 H new ATOM 0 HD3 PRO A 63 0.489 -4.993 0.202 1.00 71.45 H new ATOM 908 N ASP A 64 0.610 -0.283 -2.933 1.00 22.23 N ATOM 909 CA ASP A 64 0.560 0.289 -4.286 1.00 23.13 C ATOM 910 C ASP A 64 1.940 0.804 -4.732 1.00 0.11 C ATOM 911 O ASP A 64 2.449 1.791 -4.195 1.00 21.15 O ATOM 912 CB ASP A 64 -0.471 1.429 -4.328 1.00 35.22 C ATOM 913 CG ASP A 64 -0.542 2.125 -5.682 1.00 40.22 C ATOM 914 OD1 ASP A 64 -0.791 1.441 -6.696 1.00 60.33 O ATOM 915 OD2 ASP A 64 -0.385 3.371 -5.729 1.00 44.14 O ATOM 0 H ASP A 64 0.452 0.393 -2.186 1.00 22.23 H new ATOM 0 HA ASP A 64 0.262 -0.499 -4.978 1.00 23.13 H new ATOM 0 HB2 ASP A 64 -1.455 1.030 -4.080 1.00 35.22 H new ATOM 0 HB3 ASP A 64 -0.222 2.163 -3.562 1.00 35.22 H new ATOM 920 N ASP A 65 2.550 0.130 -5.707 1.00 3.10 N ATOM 921 CA ASP A 65 3.792 0.624 -6.304 1.00 64.04 C ATOM 922 C ASP A 65 3.471 1.672 -7.383 1.00 51.13 C ATOM 923 O ASP A 65 2.978 1.338 -8.463 1.00 4.33 O ATOM 924 CB ASP A 65 4.584 -0.531 -6.932 1.00 51.12 C ATOM 925 CG ASP A 65 4.911 -1.638 -5.944 1.00 10.22 C ATOM 926 OD1 ASP A 65 5.754 -1.417 -5.048 1.00 70.45 O ATOM 927 OD2 ASP A 65 4.347 -2.744 -6.069 1.00 2.52 O ATOM 0 H ASP A 65 2.210 -0.749 -6.097 1.00 3.10 H new ATOM 0 HA ASP A 65 4.396 1.080 -5.520 1.00 64.04 H new ATOM 0 HB2 ASP A 65 4.011 -0.949 -7.759 1.00 51.12 H new ATOM 0 HB3 ASP A 65 5.511 -0.141 -7.352 1.00 51.12 H new