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 Set 1.1: A 21 ASN : amide:sc= 0.751 K(o=0.75,f=-16!) 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 -162:sc= -0.495 (180deg=-2.05) USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= 0.698 (180deg=0.698) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -144:sc= 0.305 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= -0.294 K(o=-0.29,f=-4!) USER MOD Single : A 55 ASN : amide:sc= -1.35 K(o=-1.3,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -2.996 10.810 -4.654 1.00 53.22 N ATOM 148 CA GLU A 11 -4.105 10.306 -3.831 1.00 52.51 C ATOM 149 C GLU A 11 -3.620 9.490 -2.626 1.00 60.14 C ATOM 150 O GLU A 11 -4.430 8.968 -1.862 1.00 52.24 O ATOM 151 CB GLU A 11 -5.046 9.444 -4.681 1.00 3.40 C ATOM 152 CG GLU A 11 -5.620 10.166 -5.893 1.00 62.02 C ATOM 153 CD GLU A 11 -6.660 9.336 -6.628 1.00 41.24 C ATOM 154 OE1 GLU A 11 -6.295 8.297 -7.217 1.00 53.25 O ATOM 155 OE2 GLU A 11 -7.848 9.721 -6.624 1.00 4.52 O ATOM 0 HA GLU A 11 -4.635 11.178 -3.449 1.00 52.51 H new ATOM 0 HB2 GLU A 11 -4.506 8.560 -5.019 1.00 3.40 H new ATOM 0 HB3 GLU A 11 -5.868 9.096 -4.055 1.00 3.40 H new ATOM 0 HG2 GLU A 11 -6.070 11.105 -5.572 1.00 62.02 H new ATOM 0 HG3 GLU A 11 -4.811 10.418 -6.578 1.00 62.02 H new ATOM 162 N ALA A 12 -2.307 9.397 -2.451 1.00 33.51 N ATOM 163 CA ALA A 12 -1.722 8.619 -1.354 1.00 43.22 C ATOM 164 C ALA A 12 -1.567 9.470 -0.087 1.00 4.43 C ATOM 165 O ALA A 12 -1.785 10.679 -0.110 1.00 3.42 O ATOM 166 CB ALA A 12 -0.374 8.045 -1.775 1.00 42.12 C ATOM 0 H ALA A 12 -1.621 9.851 -3.055 1.00 33.51 H new ATOM 0 HA ALA A 12 -2.401 7.798 -1.124 1.00 43.22 H new ATOM 0 HB1 ALA A 12 0.050 7.470 -0.952 1.00 42.12 H new ATOM 0 HB2 ALA A 12 -0.509 7.395 -2.640 1.00 42.12 H new ATOM 0 HB3 ALA A 12 0.303 8.859 -2.035 1.00 42.12 H new ATOM 172 N CYS A 13 -1.186 8.836 1.017 1.00 22.12 N ATOM 173 CA CYS A 13 -1.049 9.542 2.296 1.00 72.52 C ATOM 174 C CYS A 13 0.406 9.951 2.546 1.00 44.32 C ATOM 175 O CYS A 13 1.329 9.158 2.369 1.00 12.32 O ATOM 176 CB CYS A 13 -1.546 8.655 3.450 1.00 41.53 C ATOM 177 SG CYS A 13 -3.366 8.564 3.609 1.00 42.21 S ATOM 0 H CYS A 13 -0.967 7.841 1.057 1.00 22.12 H new ATOM 0 HA CYS A 13 -1.658 10.445 2.248 1.00 72.52 H new ATOM 0 HB2 CYS A 13 -1.156 7.647 3.310 1.00 41.53 H new ATOM 0 HB3 CYS A 13 -1.131 9.031 4.385 1.00 41.53 H new ATOM 182 N LYS A 14 0.600 11.192 2.983 1.00 54.24 N ATOM 183 CA LYS A 14 1.942 11.755 3.155 1.00 34.45 C ATOM 184 C LYS A 14 2.630 11.194 4.409 1.00 14.44 C ATOM 185 O LYS A 14 2.134 11.353 5.525 1.00 12.22 O ATOM 186 CB LYS A 14 1.850 13.285 3.224 1.00 61.52 C ATOM 187 CG LYS A 14 3.198 13.997 3.172 1.00 63.53 C ATOM 188 CD LYS A 14 3.024 15.504 3.011 1.00 72.52 C ATOM 189 CE LYS A 14 4.355 16.222 2.833 1.00 43.12 C ATOM 190 NZ LYS A 14 4.155 17.654 2.489 1.00 71.40 N ATOM 0 H LYS A 14 -0.156 11.832 3.226 1.00 54.24 H new ATOM 0 HA LYS A 14 2.551 11.469 2.297 1.00 34.45 H new ATOM 0 HB2 LYS A 14 1.234 13.638 2.397 1.00 61.52 H new ATOM 0 HB3 LYS A 14 1.339 13.566 4.145 1.00 61.52 H new ATOM 0 HG2 LYS A 14 3.757 13.789 4.084 1.00 63.53 H new ATOM 0 HG3 LYS A 14 3.786 13.606 2.342 1.00 63.53 H new ATOM 0 HD2 LYS A 14 2.387 15.704 2.149 1.00 72.52 H new ATOM 0 HD3 LYS A 14 2.512 15.904 3.886 1.00 72.52 H new ATOM 0 HE2 LYS A 14 4.938 16.144 3.751 1.00 43.12 H new ATOM 0 HE3 LYS A 14 4.931 15.734 2.047 1.00 43.12 H new ATOM 0 HZ1 LYS A 14 5.080 18.116 2.374 1.00 71.40 H new ATOM 0 HZ2 LYS A 14 3.619 17.726 1.600 1.00 71.40 H new ATOM 0 HZ3 LYS A 14 3.626 18.124 3.251 1.00 71.40 H new ATOM 204 N GLY A 15 3.770 10.531 4.220 1.00 22.12 N ATOM 205 CA GLY A 15 4.465 9.900 5.337 1.00 52.01 C ATOM 206 C GLY A 15 3.889 8.532 5.694 1.00 35.31 C ATOM 207 O GLY A 15 4.306 7.909 6.673 1.00 15.40 O ATOM 0 H GLY A 15 4.226 10.418 3.315 1.00 22.12 H new ATOM 0 HA2 GLY A 15 5.520 9.791 5.088 1.00 52.01 H new ATOM 0 HA3 GLY A 15 4.409 10.552 6.209 1.00 52.01 H new ATOM 211 N GLU A 16 2.915 8.073 4.907 1.00 52.24 N ATOM 212 CA GLU A 16 2.217 6.804 5.163 1.00 41.41 C ATOM 213 C GLU A 16 2.135 5.952 3.886 1.00 53.20 C ATOM 214 O GLU A 16 2.315 6.459 2.779 1.00 64.32 O ATOM 215 CB GLU A 16 0.809 7.086 5.711 1.00 12.33 C ATOM 216 CG GLU A 16 0.810 7.952 6.968 1.00 50.33 C ATOM 217 CD GLU A 16 -0.585 8.331 7.434 1.00 13.31 C ATOM 218 OE1 GLU A 16 -1.137 9.331 6.924 1.00 12.52 O ATOM 219 OE2 GLU A 16 -1.132 7.640 8.320 1.00 14.33 O ATOM 0 H GLU A 16 2.586 8.565 4.076 1.00 52.24 H new ATOM 0 HA GLU A 16 2.783 6.241 5.905 1.00 41.41 H new ATOM 0 HB2 GLU A 16 0.219 7.580 4.939 1.00 12.33 H new ATOM 0 HB3 GLU A 16 0.317 6.139 5.932 1.00 12.33 H new ATOM 0 HG2 GLU A 16 1.321 7.418 7.769 1.00 50.33 H new ATOM 0 HG3 GLU A 16 1.381 8.860 6.775 1.00 50.33 H new ATOM 226 N MET A 17 1.865 4.657 4.037 1.00 32.11 N ATOM 227 CA MET A 17 1.851 3.736 2.894 1.00 63.23 C ATOM 228 C MET A 17 0.450 3.630 2.268 1.00 72.21 C ATOM 229 O MET A 17 -0.568 3.724 2.960 1.00 21.32 O ATOM 230 CB MET A 17 2.318 2.343 3.324 1.00 34.04 C ATOM 231 CG MET A 17 3.673 2.325 4.017 1.00 23.24 C ATOM 232 SD MET A 17 4.224 0.648 4.379 1.00 73.32 S ATOM 233 CE MET A 17 2.744 -0.028 5.129 1.00 32.11 C ATOM 0 H MET A 17 1.653 4.220 4.934 1.00 32.11 H new ATOM 0 HA MET A 17 2.534 4.139 2.146 1.00 63.23 H new ATOM 0 HB2 MET A 17 1.574 1.914 3.995 1.00 34.04 H new ATOM 0 HB3 MET A 17 2.364 1.700 2.445 1.00 34.04 H new ATOM 0 HG2 MET A 17 4.410 2.820 3.385 1.00 23.24 H new ATOM 0 HG3 MET A 17 3.614 2.895 4.944 1.00 23.24 H new ATOM 0 HE1 MET A 17 2.999 -0.927 5.691 1.00 32.11 H new ATOM 0 HE2 MET A 17 2.308 0.710 5.803 1.00 32.11 H new ATOM 0 HE3 MET A 17 2.024 -0.279 4.350 1.00 32.11 H new ATOM 243 N LYS A 18 0.417 3.420 0.955 1.00 14.33 N ATOM 244 CA LYS A 18 -0.839 3.302 0.208 1.00 4.03 C ATOM 245 C LYS A 18 -1.133 1.838 -0.176 1.00 72.05 C ATOM 246 O LYS A 18 -0.431 1.243 -0.998 1.00 44.12 O ATOM 247 CB LYS A 18 -0.769 4.179 -1.051 1.00 62.05 C ATOM 248 CG LYS A 18 -1.944 4.001 -2.011 1.00 14.32 C ATOM 249 CD LYS A 18 -1.757 4.809 -3.296 1.00 33.35 C ATOM 250 CE LYS A 18 -2.895 4.576 -4.285 1.00 63.35 C ATOM 251 NZ LYS A 18 -2.610 5.178 -5.616 1.00 60.44 N ATOM 0 H LYS A 18 1.253 3.327 0.378 1.00 14.33 H new ATOM 0 HA LYS A 18 -1.653 3.643 0.848 1.00 4.03 H new ATOM 0 HB2 LYS A 18 -0.719 5.225 -0.748 1.00 62.05 H new ATOM 0 HB3 LYS A 18 0.156 3.956 -1.583 1.00 62.05 H new ATOM 0 HG2 LYS A 18 -2.054 2.945 -2.259 1.00 14.32 H new ATOM 0 HG3 LYS A 18 -2.866 4.310 -1.518 1.00 14.32 H new ATOM 0 HD2 LYS A 18 -1.699 5.870 -3.053 1.00 33.35 H new ATOM 0 HD3 LYS A 18 -0.810 4.537 -3.762 1.00 33.35 H new ATOM 0 HE2 LYS A 18 -3.062 3.505 -4.400 1.00 63.35 H new ATOM 0 HE3 LYS A 18 -3.816 5.001 -3.885 1.00 63.35 H new ATOM 0 HZ1 LYS A 18 -3.416 5.011 -6.252 1.00 60.44 H new ATOM 0 HZ2 LYS A 18 -2.459 6.201 -5.509 1.00 60.44 H new ATOM 0 HZ3 LYS A 18 -1.755 4.743 -6.018 1.00 60.44 H new ATOM 265 N CYS A 19 -2.171 1.263 0.430 1.00 72.33 N ATOM 266 CA CYS A 19 -2.589 -0.118 0.133 1.00 42.44 C ATOM 267 C CYS A 19 -3.906 -0.133 -0.656 1.00 42.13 C ATOM 268 O CYS A 19 -4.909 0.429 -0.209 1.00 62.11 O ATOM 269 CB CYS A 19 -2.777 -0.912 1.434 1.00 3.34 C ATOM 270 SG CYS A 19 -1.334 -0.882 2.553 1.00 34.02 S ATOM 0 H CYS A 19 -2.744 1.730 1.133 1.00 72.33 H new ATOM 0 HA CYS A 19 -1.806 -0.580 -0.468 1.00 42.44 H new ATOM 0 HB2 CYS A 19 -3.642 -0.515 1.966 1.00 3.34 H new ATOM 0 HB3 CYS A 19 -3.005 -1.948 1.183 1.00 3.34 H new ATOM 275 N ILE A 20 -3.908 -0.783 -1.819 1.00 23.33 N ATOM 276 CA ILE A 20 -5.113 -0.853 -2.664 1.00 33.53 C ATOM 277 C ILE A 20 -5.540 -2.306 -2.936 1.00 64.11 C ATOM 278 O ILE A 20 -4.707 -3.210 -2.997 1.00 1.20 O ATOM 279 CB ILE A 20 -4.900 -0.123 -4.015 1.00 72.42 C ATOM 280 CG1 ILE A 20 -3.702 -0.722 -4.770 1.00 1.44 C ATOM 281 CG2 ILE A 20 -4.704 1.376 -3.785 1.00 53.33 C ATOM 282 CD1 ILE A 20 -3.437 -0.072 -6.113 1.00 31.14 C ATOM 0 H ILE A 20 -3.096 -1.268 -2.201 1.00 23.33 H new ATOM 0 HA ILE A 20 -5.907 -0.354 -2.108 1.00 33.53 H new ATOM 0 HB ILE A 20 -5.790 -0.262 -4.629 1.00 72.42 H new ATOM 0 HG12 ILE A 20 -2.810 -0.629 -4.150 1.00 1.44 H new ATOM 0 HG13 ILE A 20 -3.876 -1.787 -4.921 1.00 1.44 H new ATOM 0 HG21 ILE A 20 -4.556 1.875 -4.743 1.00 53.33 H new ATOM 0 HG22 ILE A 20 -5.586 1.787 -3.295 1.00 53.33 H new ATOM 0 HG23 ILE A 20 -3.830 1.536 -3.153 1.00 53.33 H new ATOM 0 HD11 ILE A 20 -2.577 -0.548 -6.585 1.00 31.14 H new ATOM 0 HD12 ILE A 20 -4.312 -0.188 -6.752 1.00 31.14 H new ATOM 0 HD13 ILE A 20 -3.230 0.989 -5.969 1.00 31.14 H new ATOM 294 N ASN A 21 -6.845 -2.524 -3.094 1.00 71.21 N ATOM 295 CA ASN A 21 -7.378 -3.870 -3.353 1.00 25.42 C ATOM 296 C ASN A 21 -7.655 -4.096 -4.852 1.00 22.13 C ATOM 297 O ASN A 21 -7.360 -3.240 -5.688 1.00 34.23 O ATOM 298 CB ASN A 21 -8.654 -4.109 -2.528 1.00 60.13 C ATOM 299 CG ASN A 21 -9.754 -3.107 -2.823 1.00 51.21 C ATOM 300 OD1 ASN A 21 -9.883 -2.615 -3.937 1.00 54.21 O ATOM 301 ND2 ASN A 21 -10.557 -2.795 -1.830 1.00 63.54 N ATOM 0 H ASN A 21 -7.554 -1.792 -3.048 1.00 71.21 H new ATOM 0 HA ASN A 21 -6.619 -4.590 -3.047 1.00 25.42 H new ATOM 0 HB2 ASN A 21 -9.025 -5.114 -2.727 1.00 60.13 H new ATOM 0 HB3 ASN A 21 -8.406 -4.065 -1.467 1.00 60.13 H new ATOM 0 HD21 ASN A 21 -11.313 -2.126 -1.976 1.00 63.54 H new ATOM 0 HD22 ASN A 21 -10.424 -3.222 -0.913 1.00 63.54 H new ATOM 308 N HIS A 22 -8.241 -5.246 -5.183 1.00 20.12 N ATOM 309 CA HIS A 22 -8.508 -5.612 -6.582 1.00 3.14 C ATOM 310 C HIS A 22 -9.689 -4.815 -7.172 1.00 72.35 C ATOM 311 O HIS A 22 -9.957 -4.879 -8.369 1.00 0.30 O ATOM 312 CB HIS A 22 -8.768 -7.120 -6.681 1.00 32.35 C ATOM 313 CG HIS A 22 -7.663 -7.947 -6.089 1.00 64.14 C ATOM 314 ND1 HIS A 22 -7.644 -8.341 -4.767 1.00 21.53 N ATOM 315 CD2 HIS A 22 -6.523 -8.435 -6.635 1.00 13.21 C ATOM 316 CE1 HIS A 22 -6.549 -9.030 -4.527 1.00 42.22 C ATOM 317 NE2 HIS A 22 -5.850 -9.103 -5.641 1.00 41.11 N ATOM 0 H HIS A 22 -8.542 -5.944 -4.503 1.00 20.12 H new ATOM 0 HA HIS A 22 -7.627 -5.358 -7.171 1.00 3.14 H new ATOM 0 HB2 HIS A 22 -9.703 -7.356 -6.173 1.00 32.35 H new ATOM 0 HB3 HIS A 22 -8.897 -7.393 -7.728 1.00 32.35 H new ATOM 0 HD2 HIS A 22 -6.203 -8.320 -7.660 1.00 13.21 H new ATOM 0 HE1 HIS A 22 -6.271 -9.462 -3.577 1.00 42.22 H new ATOM 0 HE2 HIS A 22 -4.954 -9.579 -5.748 1.00 41.11 H new ATOM 326 N TYR A 23 -10.403 -4.084 -6.315 1.00 14.13 N ATOM 327 CA TYR A 23 -11.492 -3.199 -6.758 1.00 62.30 C ATOM 328 C TYR A 23 -10.975 -1.793 -7.104 1.00 4.13 C ATOM 329 O TYR A 23 -11.500 -1.120 -7.995 1.00 13.02 O ATOM 330 CB TYR A 23 -12.554 -3.073 -5.659 1.00 2.33 C ATOM 331 CG TYR A 23 -13.467 -4.274 -5.534 1.00 22.33 C ATOM 332 CD1 TYR A 23 -12.972 -5.513 -5.149 1.00 0.33 C ATOM 333 CD2 TYR A 23 -14.825 -4.162 -5.799 1.00 31.41 C ATOM 334 CE1 TYR A 23 -13.807 -6.604 -5.033 1.00 0.33 C ATOM 335 CE2 TYR A 23 -15.665 -5.248 -5.684 1.00 4.24 C ATOM 336 CZ TYR A 23 -15.155 -6.466 -5.301 1.00 21.31 C ATOM 337 OH TYR A 23 -15.998 -7.551 -5.191 1.00 42.21 O ATOM 0 H TYR A 23 -10.250 -4.084 -5.307 1.00 14.13 H new ATOM 0 HA TYR A 23 -11.925 -3.645 -7.653 1.00 62.30 H new ATOM 0 HB2 TYR A 23 -12.054 -2.910 -4.704 1.00 2.33 H new ATOM 0 HB3 TYR A 23 -13.161 -2.189 -5.856 1.00 2.33 H new ATOM 0 HD1 TYR A 23 -11.919 -5.624 -4.938 1.00 0.33 H new ATOM 0 HD2 TYR A 23 -15.230 -3.207 -6.100 1.00 31.41 H new ATOM 0 HE1 TYR A 23 -13.409 -7.562 -4.734 1.00 0.33 H new ATOM 0 HE2 TYR A 23 -16.719 -5.143 -5.894 1.00 4.24 H new ATOM 0 HH TYR A 23 -16.913 -7.279 -5.414 1.00 42.21 H new ATOM 347 N GLY A 24 -9.947 -1.356 -6.383 1.00 13.13 N ATOM 348 CA GLY A 24 -9.469 0.021 -6.485 1.00 2.51 C ATOM 349 C GLY A 24 -9.683 0.808 -5.192 1.00 62.31 C ATOM 350 O GLY A 24 -9.499 2.028 -5.153 1.00 64.33 O ATOM 0 H GLY A 24 -9.428 -1.934 -5.722 1.00 13.13 H new ATOM 0 HA2 GLY A 24 -8.408 0.017 -6.734 1.00 2.51 H new ATOM 0 HA3 GLY A 24 -9.986 0.523 -7.303 1.00 2.51 H new ATOM 354 N GLY A 25 -10.091 0.100 -4.138 1.00 4.04 N ATOM 355 CA GLY A 25 -10.253 0.711 -2.824 1.00 22.32 C ATOM 356 C GLY A 25 -8.941 1.238 -2.250 1.00 62.21 C ATOM 357 O GLY A 25 -7.864 0.734 -2.573 1.00 74.22 O ATOM 0 H GLY A 25 -10.314 -0.895 -4.171 1.00 4.04 H new ATOM 0 HA2 GLY A 25 -10.968 1.531 -2.895 1.00 22.32 H new ATOM 0 HA3 GLY A 25 -10.676 -0.022 -2.137 1.00 22.32 H new ATOM 361 N TYR A 26 -9.036 2.230 -1.375 1.00 53.13 N ATOM 362 CA TYR A 26 -7.856 2.947 -0.881 1.00 32.22 C ATOM 363 C TYR A 26 -7.735 2.888 0.654 1.00 41.13 C ATOM 364 O TYR A 26 -8.651 3.285 1.373 1.00 14.22 O ATOM 365 CB TYR A 26 -7.934 4.406 -1.356 1.00 62.03 C ATOM 366 CG TYR A 26 -6.837 5.300 -0.814 1.00 14.25 C ATOM 367 CD1 TYR A 26 -5.536 5.209 -1.292 1.00 23.23 C ATOM 368 CD2 TYR A 26 -7.107 6.238 0.178 1.00 61.20 C ATOM 369 CE1 TYR A 26 -4.540 6.029 -0.803 1.00 12.51 C ATOM 370 CE2 TYR A 26 -6.115 7.062 0.668 1.00 53.30 C ATOM 371 CZ TYR A 26 -4.833 6.950 0.176 1.00 54.03 C ATOM 372 OH TYR A 26 -3.842 7.773 0.653 1.00 33.43 O ATOM 0 H TYR A 26 -9.920 2.562 -0.988 1.00 53.13 H new ATOM 0 HA TYR A 26 -6.966 2.463 -1.282 1.00 32.22 H new ATOM 0 HB2 TYR A 26 -7.895 4.423 -2.445 1.00 62.03 H new ATOM 0 HB3 TYR A 26 -8.900 4.819 -1.065 1.00 62.03 H new ATOM 0 HD1 TYR A 26 -5.300 4.485 -2.058 1.00 23.23 H new ATOM 0 HD2 TYR A 26 -8.110 6.322 0.571 1.00 61.20 H new ATOM 0 HE1 TYR A 26 -3.534 5.948 -1.187 1.00 12.51 H new ATOM 0 HE2 TYR A 26 -6.342 7.790 1.432 1.00 53.30 H new ATOM 0 HH TYR A 26 -3.971 7.917 1.614 1.00 33.43 H new ATOM 382 N LEU A 27 -6.596 2.390 1.146 1.00 1.22 N ATOM 383 CA LEU A 27 -6.299 2.381 2.591 1.00 3.42 C ATOM 384 C LEU A 27 -4.885 2.913 2.876 1.00 75.25 C ATOM 385 O LEU A 27 -3.948 2.652 2.121 1.00 44.30 O ATOM 386 CB LEU A 27 -6.438 0.962 3.170 1.00 14.43 C ATOM 387 CG LEU A 27 -7.866 0.392 3.208 1.00 20.04 C ATOM 388 CD1 LEU A 27 -7.861 -1.007 3.818 1.00 72.13 C ATOM 389 CD2 LEU A 27 -8.802 1.318 3.985 1.00 33.12 C ATOM 0 H LEU A 27 -5.860 1.986 0.567 1.00 1.22 H new ATOM 0 HA LEU A 27 -7.023 3.038 3.073 1.00 3.42 H new ATOM 0 HB2 LEU A 27 -5.813 0.288 2.584 1.00 14.43 H new ATOM 0 HB3 LEU A 27 -6.040 0.963 4.185 1.00 14.43 H new ATOM 0 HG LEU A 27 -8.236 0.323 2.185 1.00 20.04 H new ATOM 0 HD11 LEU A 27 -8.878 -1.398 3.839 1.00 72.13 H new ATOM 0 HD12 LEU A 27 -7.232 -1.664 3.217 1.00 72.13 H new ATOM 0 HD13 LEU A 27 -7.470 -0.959 4.834 1.00 72.13 H new ATOM 0 HD21 LEU A 27 -9.806 0.893 3.998 1.00 33.12 H new ATOM 0 HD22 LEU A 27 -8.441 1.426 5.008 1.00 33.12 H new ATOM 0 HD23 LEU A 27 -8.828 2.296 3.504 1.00 33.12 H new ATOM 401 N CYS A 28 -4.737 3.656 3.973 1.00 32.31 N ATOM 402 CA CYS A 28 -3.424 4.181 4.391 1.00 63.34 C ATOM 403 C CYS A 28 -2.922 3.490 5.659 1.00 22.11 C ATOM 404 O CYS A 28 -3.601 3.479 6.685 1.00 22.40 O ATOM 405 CB CYS A 28 -3.486 5.696 4.625 1.00 2.10 C ATOM 406 SG CYS A 28 -3.818 6.648 3.109 1.00 12.35 S ATOM 0 H CYS A 28 -5.506 3.911 4.592 1.00 32.31 H new ATOM 0 HA CYS A 28 -2.725 3.973 3.581 1.00 63.34 H new ATOM 0 HB2 CYS A 28 -4.263 5.912 5.358 1.00 2.10 H new ATOM 0 HB3 CYS A 28 -2.541 6.029 5.055 1.00 2.10 H new ATOM 411 N LEU A 29 -1.729 2.913 5.581 1.00 71.31 N ATOM 412 CA LEU A 29 -1.108 2.246 6.731 1.00 60.21 C ATOM 413 C LEU A 29 0.109 3.034 7.247 1.00 1.33 C ATOM 414 O LEU A 29 0.712 3.813 6.503 1.00 63.33 O ATOM 415 CB LEU A 29 -0.688 0.816 6.358 1.00 73.25 C ATOM 416 CG LEU A 29 -1.835 -0.144 6.010 1.00 73.32 C ATOM 417 CD1 LEU A 29 -1.300 -1.551 5.779 1.00 14.44 C ATOM 418 CD2 LEU A 29 -2.891 -0.147 7.112 1.00 24.55 C ATOM 0 H LEU A 29 -1.166 2.891 4.731 1.00 71.31 H new ATOM 0 HA LEU A 29 -1.849 2.205 7.530 1.00 60.21 H new ATOM 0 HB2 LEU A 29 -0.010 0.866 5.506 1.00 73.25 H new ATOM 0 HB3 LEU A 29 -0.124 0.394 7.190 1.00 73.25 H new ATOM 0 HG LEU A 29 -2.304 0.203 5.090 1.00 73.32 H new ATOM 0 HD11 LEU A 29 -2.126 -2.219 5.533 1.00 14.44 H new ATOM 0 HD12 LEU A 29 -0.586 -1.538 4.955 1.00 14.44 H new ATOM 0 HD13 LEU A 29 -0.804 -1.905 6.683 1.00 14.44 H new ATOM 0 HD21 LEU A 29 -3.694 -0.834 6.845 1.00 24.55 H new ATOM 0 HD22 LEU A 29 -2.437 -0.467 8.050 1.00 24.55 H new ATOM 0 HD23 LEU A 29 -3.297 0.858 7.230 1.00 24.55 H new ATOM 430 N PRO A 30 0.485 2.843 8.532 1.00 61.32 N ATOM 431 CA PRO A 30 1.624 3.553 9.145 1.00 12.14 C ATOM 432 C PRO A 30 2.961 3.314 8.416 1.00 24.43 C ATOM 433 O PRO A 30 3.126 2.339 7.682 1.00 63.31 O ATOM 434 CB PRO A 30 1.679 2.988 10.579 1.00 1.02 C ATOM 435 CG PRO A 30 0.904 1.713 10.525 1.00 64.12 C ATOM 436 CD PRO A 30 -0.171 1.936 9.497 1.00 22.42 C ATOM 0 HA PRO A 30 1.483 4.633 9.100 1.00 12.14 H new ATOM 0 HB2 PRO A 30 2.707 2.811 10.894 1.00 1.02 H new ATOM 0 HB3 PRO A 30 1.242 3.685 11.294 1.00 1.02 H new ATOM 0 HG2 PRO A 30 1.545 0.876 10.247 1.00 64.12 H new ATOM 0 HG3 PRO A 30 0.473 1.475 11.497 1.00 64.12 H new ATOM 0 HD2 PRO A 30 -0.483 1.003 9.028 1.00 22.42 H new ATOM 0 HD3 PRO A 30 -1.062 2.386 9.934 1.00 22.42 H new ATOM 444 N ARG A 31 3.921 4.200 8.662 1.00 21.11 N ATOM 445 CA ARG A 31 5.234 4.161 8.002 1.00 23.23 C ATOM 446 C ARG A 31 6.159 3.085 8.619 1.00 12.52 C ATOM 447 O ARG A 31 7.357 3.031 8.335 1.00 72.54 O ATOM 448 CB ARG A 31 5.876 5.556 8.116 1.00 30.31 C ATOM 449 CG ARG A 31 7.132 5.756 7.272 1.00 25.20 C ATOM 450 CD ARG A 31 7.717 7.154 7.453 1.00 14.34 C ATOM 451 NE ARG A 31 8.925 7.350 6.659 1.00 53.42 N ATOM 452 CZ ARG A 31 9.477 8.513 6.441 1.00 55.33 C ATOM 453 NH1 ARG A 31 8.960 9.593 6.934 1.00 41.54 N ATOM 454 NH2 ARG A 31 10.540 8.593 5.713 1.00 22.55 N ATOM 0 H ARG A 31 3.816 4.969 9.324 1.00 21.11 H new ATOM 0 HA ARG A 31 5.096 3.892 6.955 1.00 23.23 H new ATOM 0 HB2 ARG A 31 5.138 6.304 7.826 1.00 30.31 H new ATOM 0 HB3 ARG A 31 6.125 5.741 9.161 1.00 30.31 H new ATOM 0 HG2 ARG A 31 7.878 5.011 7.548 1.00 25.20 H new ATOM 0 HG3 ARG A 31 6.894 5.595 6.221 1.00 25.20 H new ATOM 0 HD2 ARG A 31 6.972 7.898 7.169 1.00 14.34 H new ATOM 0 HD3 ARG A 31 7.945 7.317 8.506 1.00 14.34 H new ATOM 0 HE ARG A 31 9.366 6.527 6.248 1.00 53.42 H new ATOM 0 HH11 ARG A 31 8.113 9.541 7.499 1.00 41.54 H new ATOM 0 HH12 ARG A 31 9.400 10.496 6.757 1.00 41.54 H new ATOM 0 HH21 ARG A 31 10.947 7.749 5.310 1.00 22.55 H new ATOM 0 HH22 ARG A 31 10.973 9.500 5.541 1.00 22.55 H new ATOM 468 N SER A 32 5.588 2.219 9.449 1.00 71.31 N ATOM 469 CA SER A 32 6.364 1.224 10.210 1.00 41.23 C ATOM 470 C SER A 32 6.953 0.105 9.326 1.00 13.34 C ATOM 471 O SER A 32 7.858 -0.616 9.754 1.00 63.12 O ATOM 472 CB SER A 32 5.483 0.605 11.303 1.00 71.41 C ATOM 473 OG SER A 32 4.879 1.609 12.111 1.00 52.12 O ATOM 0 H SER A 32 4.583 2.180 9.618 1.00 71.31 H new ATOM 0 HA SER A 32 7.207 1.755 10.652 1.00 41.23 H new ATOM 0 HB2 SER A 32 4.709 -0.010 10.844 1.00 71.41 H new ATOM 0 HB3 SER A 32 6.085 -0.054 11.928 1.00 71.41 H new ATOM 0 HG SER A 32 4.322 1.185 12.797 1.00 52.12 H new ATOM 479 N ALA A 33 6.443 -0.045 8.104 1.00 41.33 N ATOM 480 CA ALA A 33 6.898 -1.117 7.199 1.00 33.15 C ATOM 481 C ALA A 33 7.939 -0.621 6.180 1.00 1.11 C ATOM 482 O ALA A 33 7.972 0.557 5.826 1.00 45.43 O ATOM 483 CB ALA A 33 5.703 -1.732 6.481 1.00 12.12 C ATOM 0 H ALA A 33 5.717 0.556 7.713 1.00 41.33 H new ATOM 0 HA ALA A 33 7.387 -1.876 7.810 1.00 33.15 H new ATOM 0 HB1 ALA A 33 6.047 -2.523 5.814 1.00 12.12 H new ATOM 0 HB2 ALA A 33 5.013 -2.150 7.214 1.00 12.12 H new ATOM 0 HB3 ALA A 33 5.193 -0.964 5.900 1.00 12.12 H new ATOM 753 N HIS A 53 6.966 -7.274 -3.121 1.00 20.31 N ATOM 754 CA HIS A 53 6.695 -6.298 -2.058 1.00 71.33 C ATOM 755 C HIS A 53 6.612 -6.989 -0.681 1.00 5.42 C ATOM 756 O HIS A 53 6.417 -8.203 -0.599 1.00 10.55 O ATOM 757 CB HIS A 53 5.381 -5.563 -2.347 1.00 73.53 C ATOM 758 CG HIS A 53 5.395 -4.782 -3.624 1.00 53.05 C ATOM 759 ND1 HIS A 53 5.020 -5.315 -4.836 1.00 22.13 N ATOM 760 CD2 HIS A 53 5.723 -3.492 -3.871 1.00 64.04 C ATOM 761 CE1 HIS A 53 5.113 -4.392 -5.768 1.00 34.11 C ATOM 762 NE2 HIS A 53 5.536 -3.279 -5.209 1.00 70.04 N ATOM 0 HA HIS A 53 7.516 -5.582 -2.035 1.00 71.33 H new ATOM 0 HB2 HIS A 53 4.570 -6.290 -2.385 1.00 73.53 H new ATOM 0 HB3 HIS A 53 5.164 -4.886 -1.520 1.00 73.53 H new ATOM 0 HD1 HIS A 53 4.717 -6.277 -4.988 1.00 22.13 H new ATOM 0 HD2 HIS A 53 6.067 -2.768 -3.148 1.00 64.04 H new ATOM 0 HE1 HIS A 53 4.881 -4.525 -6.814 1.00 34.11 H new ATOM 771 N PRO A 54 6.781 -6.229 0.424 1.00 13.31 N ATOM 772 CA PRO A 54 6.624 -6.768 1.790 1.00 22.34 C ATOM 773 C PRO A 54 5.190 -7.248 2.077 1.00 54.43 C ATOM 774 O PRO A 54 4.978 -8.155 2.880 1.00 64.32 O ATOM 775 CB PRO A 54 6.991 -5.577 2.695 1.00 72.31 C ATOM 776 CG PRO A 54 6.816 -4.368 1.836 1.00 11.20 C ATOM 777 CD PRO A 54 7.161 -4.801 0.438 1.00 64.41 C ATOM 0 HA PRO A 54 7.248 -7.647 1.950 1.00 22.34 H new ATOM 0 HB2 PRO A 54 6.345 -5.534 3.572 1.00 72.31 H new ATOM 0 HB3 PRO A 54 8.016 -5.658 3.057 1.00 72.31 H new ATOM 0 HG2 PRO A 54 5.793 -3.997 1.888 1.00 11.20 H new ATOM 0 HG3 PRO A 54 7.466 -3.558 2.165 1.00 11.20 H new ATOM 0 HD2 PRO A 54 6.609 -4.230 -0.308 1.00 64.41 H new ATOM 0 HD3 PRO A 54 8.221 -4.664 0.224 1.00 64.41 H new ATOM 785 N ASN A 55 4.216 -6.624 1.406 1.00 21.51 N ATOM 786 CA ASN A 55 2.790 -6.911 1.620 1.00 45.53 C ATOM 787 C ASN A 55 2.396 -6.848 3.109 1.00 12.54 C ATOM 788 O ASN A 55 1.997 -7.847 3.707 1.00 21.32 O ATOM 789 CB ASN A 55 2.399 -8.258 0.997 1.00 71.14 C ATOM 790 CG ASN A 55 2.467 -8.226 -0.519 1.00 30.02 C ATOM 791 OD1 ASN A 55 3.300 -7.544 -1.104 1.00 74.24 O ATOM 792 ND2 ASN A 55 1.570 -8.934 -1.164 1.00 64.24 N ATOM 0 H ASN A 55 4.391 -5.908 0.701 1.00 21.51 H new ATOM 0 HA ASN A 55 2.228 -6.126 1.113 1.00 45.53 H new ATOM 0 HB2 ASN A 55 3.062 -9.037 1.373 1.00 71.14 H new ATOM 0 HB3 ASN A 55 1.388 -8.522 1.309 1.00 71.14 H new ATOM 0 HD21 ASN A 55 1.552 -8.927 -2.184 1.00 64.24 H new ATOM 0 HD22 ASN A 55 0.891 -9.491 -0.646 1.00 64.24 H new ATOM 799 N PRO A 56 2.543 -5.658 3.726 1.00 14.22 N ATOM 800 CA PRO A 56 2.137 -5.416 5.122 1.00 65.31 C ATOM 801 C PRO A 56 0.616 -5.243 5.265 1.00 54.22 C ATOM 802 O PRO A 56 0.073 -5.286 6.370 1.00 3.25 O ATOM 803 CB PRO A 56 2.868 -4.115 5.472 1.00 14.21 C ATOM 804 CG PRO A 56 2.956 -3.384 4.175 1.00 13.30 C ATOM 805 CD PRO A 56 3.116 -4.439 3.110 1.00 24.30 C ATOM 0 HA PRO A 56 2.385 -6.251 5.777 1.00 65.31 H new ATOM 0 HB2 PRO A 56 2.320 -3.539 6.218 1.00 14.21 H new ATOM 0 HB3 PRO A 56 3.857 -4.313 5.886 1.00 14.21 H new ATOM 0 HG2 PRO A 56 2.060 -2.788 4.002 1.00 13.30 H new ATOM 0 HG3 PRO A 56 3.801 -2.696 4.172 1.00 13.30 H new ATOM 0 HD2 PRO A 56 2.588 -4.167 2.196 1.00 24.30 H new ATOM 0 HD3 PRO A 56 4.163 -4.581 2.843 1.00 24.30 H new ATOM 813 N CYS A 57 -0.055 -5.043 4.131 1.00 72.55 N ATOM 814 CA CYS A 57 -1.467 -4.645 4.107 1.00 60.32 C ATOM 815 C CYS A 57 -2.402 -5.860 4.202 1.00 22.55 C ATOM 816 O CYS A 57 -2.060 -6.949 3.746 1.00 1.34 O ATOM 817 CB CYS A 57 -1.765 -3.890 2.800 1.00 3.23 C ATOM 818 SG CYS A 57 -0.468 -2.703 2.304 1.00 44.01 S ATOM 0 H CYS A 57 0.360 -5.151 3.206 1.00 72.55 H new ATOM 0 HA CYS A 57 -1.646 -4.005 4.971 1.00 60.32 H new ATOM 0 HB2 CYS A 57 -1.903 -4.616 1.998 1.00 3.23 H new ATOM 0 HB3 CYS A 57 -2.708 -3.355 2.910 1.00 3.23 H new ATOM 823 N PRO A 58 -3.599 -5.678 4.806 1.00 51.51 N ATOM 824 CA PRO A 58 -4.590 -6.760 4.977 1.00 4.43 C ATOM 825 C PRO A 58 -4.844 -7.579 3.696 1.00 34.23 C ATOM 826 O PRO A 58 -4.926 -7.017 2.600 1.00 11.11 O ATOM 827 CB PRO A 58 -5.859 -5.999 5.384 1.00 25.40 C ATOM 828 CG PRO A 58 -5.354 -4.789 6.093 1.00 50.03 C ATOM 829 CD PRO A 58 -4.076 -4.404 5.392 1.00 4.14 C ATOM 0 HA PRO A 58 -4.249 -7.500 5.701 1.00 4.43 H new ATOM 0 HB2 PRO A 58 -6.457 -5.729 4.513 1.00 25.40 H new ATOM 0 HB3 PRO A 58 -6.494 -6.603 6.032 1.00 25.40 H new ATOM 0 HG2 PRO A 58 -6.082 -3.979 6.051 1.00 50.03 H new ATOM 0 HG3 PRO A 58 -5.173 -5.001 7.147 1.00 50.03 H new ATOM 0 HD2 PRO A 58 -4.252 -3.651 4.624 1.00 4.14 H new ATOM 0 HD3 PRO A 58 -3.348 -3.986 6.087 1.00 4.14 H new ATOM 837 N PRO A 59 -4.986 -8.921 3.822 1.00 3.30 N ATOM 838 CA PRO A 59 -5.242 -9.805 2.669 1.00 11.54 C ATOM 839 C PRO A 59 -6.369 -9.289 1.758 1.00 53.21 C ATOM 840 O PRO A 59 -7.465 -8.961 2.222 1.00 54.51 O ATOM 841 CB PRO A 59 -5.635 -11.132 3.327 1.00 41.41 C ATOM 842 CG PRO A 59 -4.920 -11.122 4.636 1.00 50.11 C ATOM 843 CD PRO A 59 -4.903 -9.681 5.089 1.00 63.14 C ATOM 0 HA PRO A 59 -4.376 -9.878 2.012 1.00 11.54 H new ATOM 0 HB2 PRO A 59 -6.714 -11.204 3.464 1.00 41.41 H new ATOM 0 HB3 PRO A 59 -5.334 -11.983 2.716 1.00 41.41 H new ATOM 0 HG2 PRO A 59 -5.429 -11.754 5.364 1.00 50.11 H new ATOM 0 HG3 PRO A 59 -3.907 -11.510 4.530 1.00 50.11 H new ATOM 0 HD2 PRO A 59 -5.742 -9.457 5.747 1.00 63.14 H new ATOM 0 HD3 PRO A 59 -3.993 -9.444 5.641 1.00 63.14 H new ATOM 851 N GLY A 60 -6.091 -9.226 0.460 1.00 60.31 N ATOM 852 CA GLY A 60 -7.014 -8.608 -0.486 1.00 24.44 C ATOM 853 C GLY A 60 -6.484 -7.270 -0.989 1.00 0.32 C ATOM 854 O GLY A 60 -6.781 -6.849 -2.111 1.00 63.33 O ATOM 0 H GLY A 60 -5.237 -9.594 0.040 1.00 60.31 H new ATOM 0 HA2 GLY A 60 -7.174 -9.278 -1.331 1.00 24.44 H new ATOM 0 HA3 GLY A 60 -7.982 -8.461 -0.008 1.00 24.44 H new ATOM 858 N TYR A 61 -5.695 -6.607 -0.143 1.00 20.51 N ATOM 859 CA TYR A 61 -5.014 -5.356 -0.496 1.00 21.43 C ATOM 860 C TYR A 61 -3.516 -5.607 -0.733 1.00 50.30 C ATOM 861 O TYR A 61 -2.941 -6.551 -0.191 1.00 52.31 O ATOM 862 CB TYR A 61 -5.185 -4.316 0.624 1.00 21.21 C ATOM 863 CG TYR A 61 -6.628 -3.910 0.876 1.00 12.21 C ATOM 864 CD1 TYR A 61 -7.484 -4.720 1.619 1.00 31.14 C ATOM 865 CD2 TYR A 61 -7.132 -2.715 0.372 1.00 62.22 C ATOM 866 CE1 TYR A 61 -8.796 -4.352 1.848 1.00 1.24 C ATOM 867 CE2 TYR A 61 -8.444 -2.343 0.597 1.00 72.33 C ATOM 868 CZ TYR A 61 -9.270 -3.163 1.336 1.00 3.14 C ATOM 869 OH TYR A 61 -10.578 -2.791 1.565 1.00 44.43 O ATOM 0 H TYR A 61 -5.508 -6.921 0.809 1.00 20.51 H new ATOM 0 HA TYR A 61 -5.463 -4.974 -1.413 1.00 21.43 H new ATOM 0 HB2 TYR A 61 -4.765 -4.718 1.546 1.00 21.21 H new ATOM 0 HB3 TYR A 61 -4.607 -3.427 0.372 1.00 21.21 H new ATOM 0 HD1 TYR A 61 -7.116 -5.651 2.023 1.00 31.14 H new ATOM 0 HD2 TYR A 61 -6.488 -2.068 -0.204 1.00 62.22 H new ATOM 0 HE1 TYR A 61 -9.447 -4.992 2.425 1.00 1.24 H new ATOM 0 HE2 TYR A 61 -8.821 -1.414 0.196 1.00 72.33 H new ATOM 0 HH TYR A 61 -10.752 -1.927 1.137 1.00 44.43 H new ATOM 879 N GLU A 62 -2.885 -4.762 -1.544 1.00 12.23 N ATOM 880 CA GLU A 62 -1.442 -4.864 -1.801 1.00 25.01 C ATOM 881 C GLU A 62 -0.800 -3.467 -1.944 1.00 30.31 C ATOM 882 O GLU A 62 -1.486 -2.485 -2.250 1.00 14.32 O ATOM 883 CB GLU A 62 -1.179 -5.728 -3.051 1.00 21.23 C ATOM 884 CG GLU A 62 -1.745 -5.164 -4.349 1.00 65.01 C ATOM 885 CD GLU A 62 -1.591 -6.132 -5.516 1.00 44.01 C ATOM 886 OE1 GLU A 62 -0.513 -6.152 -6.150 1.00 25.13 O ATOM 887 OE2 GLU A 62 -2.547 -6.892 -5.793 1.00 44.13 O ATOM 0 H GLU A 62 -3.346 -3.997 -2.037 1.00 12.23 H new ATOM 0 HA GLU A 62 -0.976 -5.351 -0.944 1.00 25.01 H new ATOM 0 HB2 GLU A 62 -0.103 -5.857 -3.166 1.00 21.23 H new ATOM 0 HB3 GLU A 62 -1.603 -6.719 -2.886 1.00 21.23 H new ATOM 0 HG2 GLU A 62 -2.801 -4.930 -4.211 1.00 65.01 H new ATOM 0 HG3 GLU A 62 -1.239 -4.228 -4.587 1.00 65.01 H new ATOM 894 N PRO A 63 0.522 -3.360 -1.686 1.00 22.50 N ATOM 895 CA PRO A 63 1.255 -2.077 -1.754 1.00 1.25 C ATOM 896 C PRO A 63 1.277 -1.462 -3.169 1.00 33.01 C ATOM 897 O PRO A 63 1.669 -2.117 -4.135 1.00 4.33 O ATOM 898 CB PRO A 63 2.684 -2.455 -1.306 1.00 32.24 C ATOM 899 CG PRO A 63 2.536 -3.768 -0.605 1.00 11.51 C ATOM 900 CD PRO A 63 1.405 -4.470 -1.295 1.00 33.04 C ATOM 0 HA PRO A 63 0.781 -1.316 -1.134 1.00 1.25 H new ATOM 0 HB2 PRO A 63 3.356 -2.537 -2.160 1.00 32.24 H new ATOM 0 HB3 PRO A 63 3.103 -1.698 -0.642 1.00 32.24 H new ATOM 0 HG2 PRO A 63 3.455 -4.351 -0.667 1.00 11.51 H new ATOM 0 HG3 PRO A 63 2.320 -3.625 0.454 1.00 11.51 H new ATOM 0 HD2 PRO A 63 1.749 -5.037 -2.160 1.00 33.04 H new ATOM 0 HD3 PRO A 63 0.901 -5.173 -0.632 1.00 33.04 H new ATOM 908 N ASP A 64 0.858 -0.199 -3.277 1.00 32.34 N ATOM 909 CA ASP A 64 0.849 0.512 -4.567 1.00 61.20 C ATOM 910 C ASP A 64 2.164 1.277 -4.785 1.00 20.23 C ATOM 911 O ASP A 64 2.674 1.929 -3.870 1.00 44.22 O ATOM 912 CB ASP A 64 -0.343 1.483 -4.630 1.00 13.14 C ATOM 913 CG ASP A 64 -0.408 2.271 -5.936 1.00 50.54 C ATOM 914 OD1 ASP A 64 -0.634 1.659 -7.000 1.00 5.51 O ATOM 915 OD2 ASP A 64 -0.258 3.511 -5.907 1.00 33.11 O ATOM 0 H ASP A 64 0.520 0.356 -2.490 1.00 32.34 H new ATOM 0 HA ASP A 64 0.749 -0.228 -5.361 1.00 61.20 H new ATOM 0 HB2 ASP A 64 -1.268 0.921 -4.506 1.00 13.14 H new ATOM 0 HB3 ASP A 64 -0.280 2.181 -3.795 1.00 13.14 H new ATOM 920 N ASP A 65 2.720 1.183 -5.991 1.00 21.41 N ATOM 921 CA ASP A 65 3.943 1.917 -6.331 1.00 74.34 C ATOM 922 C ASP A 65 3.621 3.163 -7.166 1.00 12.43 C ATOM 923 O ASP A 65 3.220 3.055 -8.327 1.00 34.04 O ATOM 924 CB ASP A 65 4.902 1.025 -7.128 1.00 62.31 C ATOM 925 CG ASP A 65 5.148 -0.320 -6.474 1.00 51.45 C ATOM 926 OD1 ASP A 65 5.823 -0.370 -5.424 1.00 42.10 O ATOM 927 OD2 ASP A 65 4.678 -1.341 -7.014 1.00 4.34 O ATOM 0 H ASP A 65 2.347 0.609 -6.748 1.00 21.41 H new ATOM 0 HA ASP A 65 4.413 2.221 -5.396 1.00 74.34 H new ATOM 0 HB2 ASP A 65 4.496 0.867 -8.127 1.00 62.31 H new ATOM 0 HB3 ASP A 65 5.854 1.543 -7.249 1.00 62.31 H new