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= 0.393 K(o=0.39,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= -0.511 (180deg=-3.46!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 1.18 (180deg=1.15) USER MOD Single : A 22 HIS : no HD1:sc= -0.24 K(o=-0.24,f=-1.6) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -108:sc= 0.509 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= 0.466 K(o=0.47,f=-1.5!) USER MOD Single : A 55 ASN : amide:sc= -0.0585 X(o=-0.058,f=0.14) USER MOD ----------------------------------------------------------------- ATOM 147 N GLU A 11 -3.131 10.826 -4.833 1.00 22.23 N ATOM 148 CA GLU A 11 -4.017 9.830 -4.212 1.00 51.44 C ATOM 149 C GLU A 11 -3.220 8.754 -3.454 1.00 0.41 C ATOM 150 O GLU A 11 -3.776 7.761 -3.008 1.00 33.03 O ATOM 151 CB GLU A 11 -4.947 9.181 -5.253 1.00 1.23 C ATOM 152 CG GLU A 11 -6.016 10.129 -5.786 1.00 62.13 C ATOM 153 CD GLU A 11 -7.078 9.423 -6.619 1.00 42.51 C ATOM 154 OE1 GLU A 11 -6.827 9.161 -7.812 1.00 40.21 O ATOM 155 OE2 GLU A 11 -8.173 9.133 -6.082 1.00 11.04 O ATOM 0 HA GLU A 11 -4.635 10.361 -3.487 1.00 51.44 H new ATOM 0 HB2 GLU A 11 -4.348 8.816 -6.087 1.00 1.23 H new ATOM 0 HB3 GLU A 11 -5.432 8.314 -4.805 1.00 1.23 H new ATOM 0 HG2 GLU A 11 -6.496 10.634 -4.948 1.00 62.13 H new ATOM 0 HG3 GLU A 11 -5.540 10.900 -6.392 1.00 62.13 H new ATOM 162 N ALA A 12 -1.907 8.945 -3.355 1.00 31.32 N ATOM 163 CA ALA A 12 -1.053 8.130 -2.480 1.00 32.43 C ATOM 164 C ALA A 12 -0.527 8.987 -1.317 1.00 34.13 C ATOM 165 O ALA A 12 -0.456 10.212 -1.432 1.00 15.32 O ATOM 166 CB ALA A 12 0.104 7.533 -3.273 1.00 41.42 C ATOM 0 H ALA A 12 -1.402 9.664 -3.874 1.00 31.32 H new ATOM 0 HA ALA A 12 -1.644 7.311 -2.071 1.00 32.43 H new ATOM 0 HB1 ALA A 12 0.727 6.932 -2.611 1.00 41.42 H new ATOM 0 HB2 ALA A 12 -0.289 6.904 -4.072 1.00 41.42 H new ATOM 0 HB3 ALA A 12 0.702 8.336 -3.704 1.00 41.42 H new ATOM 172 N CYS A 13 -0.159 8.360 -0.199 1.00 13.43 N ATOM 173 CA CYS A 13 0.292 9.115 0.984 1.00 71.03 C ATOM 174 C CYS A 13 1.824 9.156 1.089 1.00 1.21 C ATOM 175 O CYS A 13 2.495 8.139 0.933 1.00 30.35 O ATOM 176 CB CYS A 13 -0.284 8.479 2.260 1.00 25.31 C ATOM 177 SG CYS A 13 -2.109 8.502 2.367 1.00 54.45 S ATOM 0 H CYS A 13 -0.162 7.347 -0.082 1.00 13.43 H new ATOM 0 HA CYS A 13 -0.068 10.138 0.875 1.00 71.03 H new ATOM 0 HB2 CYS A 13 0.057 7.446 2.321 1.00 25.31 H new ATOM 0 HB3 CYS A 13 0.124 9.001 3.126 1.00 25.31 H new ATOM 182 N LYS A 14 2.372 10.347 1.341 1.00 11.33 N ATOM 183 CA LYS A 14 3.803 10.497 1.640 1.00 45.45 C ATOM 184 C LYS A 14 4.090 10.172 3.117 1.00 12.42 C ATOM 185 O LYS A 14 3.572 10.837 4.015 1.00 73.41 O ATOM 186 CB LYS A 14 4.286 11.914 1.297 1.00 3.42 C ATOM 187 CG LYS A 14 5.795 12.096 1.444 1.00 64.51 C ATOM 188 CD LYS A 14 6.250 13.478 0.980 1.00 30.42 C ATOM 189 CE LYS A 14 7.766 13.633 1.052 1.00 24.13 C ATOM 190 NZ LYS A 14 8.220 14.957 0.540 1.00 10.11 N ATOM 0 H LYS A 14 1.849 11.223 1.345 1.00 11.33 H new ATOM 0 HA LYS A 14 4.353 9.788 1.021 1.00 45.45 H new ATOM 0 HB2 LYS A 14 3.998 12.149 0.272 1.00 3.42 H new ATOM 0 HB3 LYS A 14 3.777 12.629 1.943 1.00 3.42 H new ATOM 0 HG2 LYS A 14 6.078 11.952 2.487 1.00 64.51 H new ATOM 0 HG3 LYS A 14 6.311 11.330 0.865 1.00 64.51 H new ATOM 0 HD2 LYS A 14 5.916 13.645 -0.044 1.00 30.42 H new ATOM 0 HD3 LYS A 14 5.777 14.242 1.598 1.00 30.42 H new ATOM 0 HE2 LYS A 14 8.093 13.513 2.085 1.00 24.13 H new ATOM 0 HE3 LYS A 14 8.239 12.840 0.473 1.00 24.13 H new ATOM 0 HZ1 LYS A 14 9.256 15.019 0.608 1.00 10.11 H new ATOM 0 HZ2 LYS A 14 7.931 15.063 -0.453 1.00 10.11 H new ATOM 0 HZ3 LYS A 14 7.790 15.715 1.108 1.00 10.11 H new ATOM 204 N GLY A 15 4.923 9.166 3.368 1.00 54.25 N ATOM 205 CA GLY A 15 5.196 8.742 4.743 1.00 13.22 C ATOM 206 C GLY A 15 4.298 7.592 5.190 1.00 44.13 C ATOM 207 O GLY A 15 4.506 6.996 6.251 1.00 55.12 O ATOM 0 H GLY A 15 5.416 8.634 2.651 1.00 54.25 H new ATOM 0 HA2 GLY A 15 6.239 8.437 4.825 1.00 13.22 H new ATOM 0 HA3 GLY A 15 5.058 9.589 5.415 1.00 13.22 H new ATOM 211 N GLU A 16 3.287 7.294 4.381 1.00 0.13 N ATOM 212 CA GLU A 16 2.403 6.148 4.607 1.00 60.22 C ATOM 213 C GLU A 16 2.326 5.293 3.335 1.00 43.21 C ATOM 214 O GLU A 16 2.536 5.791 2.228 1.00 73.24 O ATOM 215 CB GLU A 16 0.989 6.608 5.011 1.00 32.23 C ATOM 216 CG GLU A 16 0.949 7.523 6.231 1.00 62.30 C ATOM 217 CD GLU A 16 -0.473 7.794 6.714 1.00 11.14 C ATOM 218 OE1 GLU A 16 -1.133 8.714 6.180 1.00 72.03 O ATOM 219 OE2 GLU A 16 -0.938 7.085 7.631 1.00 41.41 O ATOM 0 H GLU A 16 3.054 7.837 3.550 1.00 0.13 H new ATOM 0 HA GLU A 16 2.816 5.555 5.423 1.00 60.22 H new ATOM 0 HB2 GLU A 16 0.534 7.127 4.167 1.00 32.23 H new ATOM 0 HB3 GLU A 16 0.377 5.728 5.211 1.00 32.23 H new ATOM 0 HG2 GLU A 16 1.523 7.070 7.039 1.00 62.30 H new ATOM 0 HG3 GLU A 16 1.433 8.469 5.987 1.00 62.30 H new ATOM 226 N MET A 17 2.021 4.014 3.493 1.00 51.35 N ATOM 227 CA MET A 17 1.909 3.103 2.356 1.00 30.04 C ATOM 228 C MET A 17 0.475 3.049 1.827 1.00 51.53 C ATOM 229 O MET A 17 -0.491 3.137 2.587 1.00 42.03 O ATOM 230 CB MET A 17 2.370 1.700 2.748 1.00 62.33 C ATOM 231 CG MET A 17 3.851 1.612 3.077 1.00 12.43 C ATOM 232 SD MET A 17 4.375 -0.079 3.405 1.00 75.04 S ATOM 233 CE MET A 17 3.161 -0.556 4.631 1.00 5.43 C ATOM 0 H MET A 17 1.846 3.579 4.399 1.00 51.35 H new ATOM 0 HA MET A 17 2.553 3.483 1.563 1.00 30.04 H new ATOM 0 HB2 MET A 17 1.795 1.367 3.612 1.00 62.33 H new ATOM 0 HB3 MET A 17 2.147 1.013 1.932 1.00 62.33 H new ATOM 0 HG2 MET A 17 4.431 2.016 2.247 1.00 12.43 H new ATOM 0 HG3 MET A 17 4.066 2.232 3.947 1.00 12.43 H new ATOM 0 HE1 MET A 17 3.579 -1.330 5.275 1.00 5.43 H new ATOM 0 HE2 MET A 17 2.892 0.312 5.233 1.00 5.43 H new ATOM 0 HE3 MET A 17 2.272 -0.941 4.132 1.00 5.43 H new ATOM 243 N LYS A 18 0.357 2.902 0.517 1.00 62.41 N ATOM 244 CA LYS A 18 -0.940 2.885 -0.157 1.00 51.02 C ATOM 245 C LYS A 18 -1.482 1.449 -0.293 1.00 32.45 C ATOM 246 O LYS A 18 -0.978 0.658 -1.086 1.00 74.45 O ATOM 247 CB LYS A 18 -0.783 3.540 -1.536 1.00 34.24 C ATOM 248 CG LYS A 18 -2.051 3.572 -2.384 1.00 42.33 C ATOM 249 CD LYS A 18 -1.760 4.133 -3.775 1.00 21.45 C ATOM 250 CE LYS A 18 -2.976 4.082 -4.692 1.00 31.03 C ATOM 251 NZ LYS A 18 -2.616 4.421 -6.096 1.00 64.14 N ATOM 0 H LYS A 18 1.153 2.791 -0.111 1.00 62.41 H new ATOM 0 HA LYS A 18 -1.662 3.444 0.438 1.00 51.02 H new ATOM 0 HB2 LYS A 18 -0.431 4.562 -1.398 1.00 34.24 H new ATOM 0 HB3 LYS A 18 -0.008 3.008 -2.088 1.00 34.24 H new ATOM 0 HG2 LYS A 18 -2.461 2.566 -2.471 1.00 42.33 H new ATOM 0 HG3 LYS A 18 -2.808 4.183 -1.892 1.00 42.33 H new ATOM 0 HD2 LYS A 18 -1.421 5.165 -3.683 1.00 21.45 H new ATOM 0 HD3 LYS A 18 -0.944 3.569 -4.227 1.00 21.45 H new ATOM 0 HE2 LYS A 18 -3.416 3.085 -4.659 1.00 31.03 H new ATOM 0 HE3 LYS A 18 -3.734 4.778 -4.332 1.00 31.03 H new ATOM 0 HZ1 LYS A 18 -3.438 4.262 -6.713 1.00 64.14 H new ATOM 0 HZ2 LYS A 18 -2.330 5.420 -6.150 1.00 64.14 H new ATOM 0 HZ3 LYS A 18 -1.828 3.818 -6.407 1.00 64.14 H new ATOM 265 N CYS A 19 -2.511 1.124 0.486 1.00 72.42 N ATOM 266 CA CYS A 19 -3.135 -0.210 0.446 1.00 3.32 C ATOM 267 C CYS A 19 -4.485 -0.149 -0.277 1.00 11.31 C ATOM 268 O CYS A 19 -5.420 0.496 0.196 1.00 50.54 O ATOM 269 CB CYS A 19 -3.357 -0.751 1.867 1.00 75.44 C ATOM 270 SG CYS A 19 -1.880 -0.718 2.941 1.00 20.05 S ATOM 0 H CYS A 19 -2.936 1.764 1.157 1.00 72.42 H new ATOM 0 HA CYS A 19 -2.460 -0.875 -0.093 1.00 3.32 H new ATOM 0 HB2 CYS A 19 -4.147 -0.170 2.342 1.00 75.44 H new ATOM 0 HB3 CYS A 19 -3.715 -1.778 1.797 1.00 75.44 H new ATOM 275 N ILE A 20 -4.584 -0.821 -1.420 1.00 70.21 N ATOM 276 CA ILE A 20 -5.807 -0.786 -2.233 1.00 43.42 C ATOM 277 C ILE A 20 -6.290 -2.195 -2.604 1.00 41.13 C ATOM 278 O ILE A 20 -5.494 -3.124 -2.734 1.00 45.53 O ATOM 279 CB ILE A 20 -5.595 0.032 -3.536 1.00 53.44 C ATOM 280 CG1 ILE A 20 -4.418 -0.541 -4.348 1.00 14.34 C ATOM 281 CG2 ILE A 20 -5.369 1.510 -3.213 1.00 72.45 C ATOM 282 CD1 ILE A 20 -4.196 0.148 -5.679 1.00 52.44 C ATOM 0 H ILE A 20 -3.837 -1.397 -1.808 1.00 70.21 H new ATOM 0 HA ILE A 20 -6.568 -0.303 -1.620 1.00 43.42 H new ATOM 0 HB ILE A 20 -6.496 -0.047 -4.144 1.00 53.44 H new ATOM 0 HG12 ILE A 20 -3.508 -0.463 -3.754 1.00 14.34 H new ATOM 0 HG13 ILE A 20 -4.594 -1.602 -4.524 1.00 14.34 H new ATOM 0 HG21 ILE A 20 -5.222 2.066 -4.139 1.00 72.45 H new ATOM 0 HG22 ILE A 20 -6.238 1.904 -2.686 1.00 72.45 H new ATOM 0 HG23 ILE A 20 -4.485 1.614 -2.583 1.00 72.45 H new ATOM 0 HD11 ILE A 20 -3.351 -0.312 -6.190 1.00 52.44 H new ATOM 0 HD12 ILE A 20 -5.090 0.048 -6.294 1.00 52.44 H new ATOM 0 HD13 ILE A 20 -3.987 1.205 -5.511 1.00 52.44 H new ATOM 294 N ASN A 21 -7.602 -2.355 -2.765 1.00 70.34 N ATOM 295 CA ASN A 21 -8.164 -3.635 -3.214 1.00 21.12 C ATOM 296 C ASN A 21 -8.402 -3.625 -4.733 1.00 1.23 C ATOM 297 O ASN A 21 -8.134 -2.630 -5.411 1.00 42.03 O ATOM 298 CB ASN A 21 -9.468 -3.963 -2.463 1.00 64.03 C ATOM 299 CG ASN A 21 -10.558 -2.923 -2.657 1.00 22.45 C ATOM 300 OD1 ASN A 21 -10.621 -2.248 -3.673 1.00 54.41 O ATOM 301 ND2 ASN A 21 -11.445 -2.803 -1.692 1.00 4.14 N ATOM 0 H ASN A 21 -8.293 -1.625 -2.594 1.00 70.34 H new ATOM 0 HA ASN A 21 -7.438 -4.416 -2.986 1.00 21.12 H new ATOM 0 HB2 ASN A 21 -9.837 -4.932 -2.799 1.00 64.03 H new ATOM 0 HB3 ASN A 21 -9.251 -4.056 -1.399 1.00 64.03 H new ATOM 0 HD21 ASN A 21 -12.209 -2.133 -1.782 1.00 4.14 H new ATOM 0 HD22 ASN A 21 -11.368 -3.380 -0.854 1.00 4.14 H new ATOM 308 N HIS A 22 -8.928 -4.724 -5.263 1.00 72.24 N ATOM 309 CA HIS A 22 -9.157 -4.847 -6.707 1.00 1.22 C ATOM 310 C HIS A 22 -10.421 -4.082 -7.147 1.00 14.34 C ATOM 311 O HIS A 22 -10.685 -3.926 -8.341 1.00 1.33 O ATOM 312 CB HIS A 22 -9.251 -6.330 -7.088 1.00 53.32 C ATOM 313 CG HIS A 22 -8.063 -7.123 -6.627 1.00 51.41 C ATOM 314 ND1 HIS A 22 -8.012 -7.757 -5.405 1.00 64.54 N ATOM 315 CD2 HIS A 22 -6.868 -7.365 -7.216 1.00 44.32 C ATOM 316 CE1 HIS A 22 -6.840 -8.338 -5.259 1.00 23.20 C ATOM 317 NE2 HIS A 22 -6.125 -8.119 -6.342 1.00 34.13 N ATOM 0 H HIS A 22 -9.205 -5.542 -4.721 1.00 72.24 H new ATOM 0 HA HIS A 22 -8.314 -4.397 -7.231 1.00 1.22 H new ATOM 0 HB2 HIS A 22 -10.157 -6.755 -6.655 1.00 53.32 H new ATOM 0 HB3 HIS A 22 -9.343 -6.418 -8.171 1.00 53.32 H new ATOM 0 HD2 HIS A 22 -6.557 -7.027 -8.193 1.00 44.32 H new ATOM 0 HE1 HIS A 22 -6.519 -8.900 -4.395 1.00 23.20 H new ATOM 0 HE2 HIS A 22 -5.176 -8.454 -6.505 1.00 34.13 H new ATOM 326 N TYR A 23 -11.197 -3.605 -6.172 1.00 21.41 N ATOM 327 CA TYR A 23 -12.405 -2.815 -6.449 1.00 33.54 C ATOM 328 C TYR A 23 -12.082 -1.317 -6.597 1.00 32.14 C ATOM 329 O TYR A 23 -12.831 -0.570 -7.230 1.00 45.12 O ATOM 330 CB TYR A 23 -13.443 -3.017 -5.334 1.00 23.45 C ATOM 331 CG TYR A 23 -14.086 -4.389 -5.351 1.00 61.12 C ATOM 332 CD1 TYR A 23 -13.331 -5.528 -5.107 1.00 14.11 C ATOM 333 CD2 TYR A 23 -15.443 -4.545 -5.624 1.00 53.41 C ATOM 334 CE1 TYR A 23 -13.905 -6.779 -5.131 1.00 34.41 C ATOM 335 CE2 TYR A 23 -16.024 -5.795 -5.646 1.00 41.41 C ATOM 336 CZ TYR A 23 -15.252 -6.910 -5.402 1.00 65.45 C ATOM 337 OH TYR A 23 -15.827 -8.158 -5.424 1.00 75.35 O ATOM 0 H TYR A 23 -11.012 -3.751 -5.180 1.00 21.41 H new ATOM 0 HA TYR A 23 -12.817 -3.167 -7.395 1.00 33.54 H new ATOM 0 HB2 TYR A 23 -12.963 -2.861 -4.368 1.00 23.45 H new ATOM 0 HB3 TYR A 23 -14.220 -2.259 -5.430 1.00 23.45 H new ATOM 0 HD1 TYR A 23 -12.276 -5.431 -4.895 1.00 14.11 H new ATOM 0 HD2 TYR A 23 -16.049 -3.673 -5.821 1.00 53.41 H new ATOM 0 HE1 TYR A 23 -13.303 -7.655 -4.938 1.00 34.41 H new ATOM 0 HE2 TYR A 23 -17.079 -5.900 -5.853 1.00 41.41 H new ATOM 0 HH TYR A 23 -16.782 -8.075 -5.629 1.00 75.35 H new ATOM 347 N GLY A 24 -10.963 -0.885 -6.012 1.00 35.40 N ATOM 348 CA GLY A 24 -10.569 0.523 -6.064 1.00 1.25 C ATOM 349 C GLY A 24 -10.556 1.206 -4.693 1.00 54.21 C ATOM 350 O GLY A 24 -10.226 2.391 -4.590 1.00 71.15 O ATOM 0 H GLY A 24 -10.318 -1.486 -5.500 1.00 35.40 H new ATOM 0 HA2 GLY A 24 -9.576 0.598 -6.508 1.00 1.25 H new ATOM 0 HA3 GLY A 24 -11.253 1.059 -6.722 1.00 1.25 H new ATOM 354 N GLY A 25 -10.918 0.460 -3.644 1.00 44.42 N ATOM 355 CA GLY A 25 -10.911 0.996 -2.283 1.00 65.32 C ATOM 356 C GLY A 25 -9.523 1.445 -1.827 1.00 45.00 C ATOM 357 O GLY A 25 -8.546 0.711 -1.980 1.00 24.43 O ATOM 0 H GLY A 25 -11.218 -0.512 -3.713 1.00 44.42 H new ATOM 0 HA2 GLY A 25 -11.597 1.841 -2.227 1.00 65.32 H new ATOM 0 HA3 GLY A 25 -11.285 0.236 -1.597 1.00 65.32 H new ATOM 361 N TYR A 26 -9.447 2.638 -1.245 1.00 63.45 N ATOM 362 CA TYR A 26 -8.167 3.270 -0.900 1.00 31.24 C ATOM 363 C TYR A 26 -7.926 3.323 0.617 1.00 74.03 C ATOM 364 O TYR A 26 -8.803 3.722 1.387 1.00 50.32 O ATOM 365 CB TYR A 26 -8.141 4.688 -1.488 1.00 24.21 C ATOM 366 CG TYR A 26 -6.971 5.547 -1.037 1.00 73.44 C ATOM 367 CD1 TYR A 26 -5.667 5.235 -1.407 1.00 45.43 C ATOM 368 CD2 TYR A 26 -7.175 6.680 -0.250 1.00 2.12 C ATOM 369 CE1 TYR A 26 -4.606 6.022 -1.006 1.00 61.21 C ATOM 370 CE2 TYR A 26 -6.117 7.475 0.147 1.00 53.43 C ATOM 371 CZ TYR A 26 -4.835 7.141 -0.232 1.00 2.10 C ATOM 372 OH TYR A 26 -3.779 7.941 0.146 1.00 55.25 O ATOM 0 H TYR A 26 -10.264 3.196 -0.998 1.00 63.45 H new ATOM 0 HA TYR A 26 -7.366 2.664 -1.324 1.00 31.24 H new ATOM 0 HB2 TYR A 26 -8.121 4.614 -2.575 1.00 24.21 H new ATOM 0 HB3 TYR A 26 -9.069 5.194 -1.220 1.00 24.21 H new ATOM 0 HD1 TYR A 26 -5.482 4.364 -2.017 1.00 45.43 H new ATOM 0 HD2 TYR A 26 -8.178 6.941 0.055 1.00 2.12 H new ATOM 0 HE1 TYR A 26 -3.599 5.762 -1.297 1.00 61.21 H new ATOM 0 HE2 TYR A 26 -6.294 8.353 0.751 1.00 53.43 H new ATOM 0 HH TYR A 26 -3.606 7.823 1.103 1.00 55.25 H new ATOM 382 N LEU A 27 -6.725 2.914 1.034 1.00 53.31 N ATOM 383 CA LEU A 27 -6.298 2.994 2.440 1.00 31.01 C ATOM 384 C LEU A 27 -4.815 3.405 2.545 1.00 43.21 C ATOM 385 O LEU A 27 -4.021 3.117 1.652 1.00 14.33 O ATOM 386 CB LEU A 27 -6.502 1.638 3.139 1.00 35.21 C ATOM 387 CG LEU A 27 -7.962 1.181 3.301 1.00 52.55 C ATOM 388 CD1 LEU A 27 -8.027 -0.236 3.871 1.00 13.44 C ATOM 389 CD2 LEU A 27 -8.734 2.158 4.188 1.00 52.23 C ATOM 0 H LEU A 27 -6.020 2.519 0.411 1.00 53.31 H new ATOM 0 HA LEU A 27 -6.908 3.752 2.931 1.00 31.01 H new ATOM 0 HB2 LEU A 27 -5.963 0.876 2.576 1.00 35.21 H new ATOM 0 HB3 LEU A 27 -6.045 1.688 4.127 1.00 35.21 H new ATOM 0 HG LEU A 27 -8.429 1.170 2.316 1.00 52.55 H new ATOM 0 HD11 LEU A 27 -9.069 -0.538 3.977 1.00 13.44 H new ATOM 0 HD12 LEU A 27 -7.517 -0.923 3.196 1.00 13.44 H new ATOM 0 HD13 LEU A 27 -7.542 -0.258 4.847 1.00 13.44 H new ATOM 0 HD21 LEU A 27 -9.765 1.819 4.292 1.00 52.23 H new ATOM 0 HD22 LEU A 27 -8.267 2.204 5.172 1.00 52.23 H new ATOM 0 HD23 LEU A 27 -8.722 3.149 3.734 1.00 52.23 H new ATOM 401 N CYS A 28 -4.452 4.091 3.629 1.00 61.25 N ATOM 402 CA CYS A 28 -3.040 4.407 3.922 1.00 43.12 C ATOM 403 C CYS A 28 -2.623 3.879 5.301 1.00 74.44 C ATOM 404 O CYS A 28 -3.304 4.109 6.302 1.00 4.54 O ATOM 405 CB CYS A 28 -2.770 5.920 3.838 1.00 54.40 C ATOM 406 SG CYS A 28 -2.647 6.557 2.131 1.00 11.21 S ATOM 0 H CYS A 28 -5.111 4.442 4.324 1.00 61.25 H new ATOM 0 HA CYS A 28 -2.440 3.907 3.162 1.00 43.12 H new ATOM 0 HB2 CYS A 28 -3.568 6.451 4.357 1.00 54.40 H new ATOM 0 HB3 CYS A 28 -1.843 6.143 4.366 1.00 54.40 H new ATOM 411 N LEU A 29 -1.502 3.161 5.342 1.00 72.21 N ATOM 412 CA LEU A 29 -0.972 2.595 6.591 1.00 63.41 C ATOM 413 C LEU A 29 0.408 3.184 6.927 1.00 43.23 C ATOM 414 O LEU A 29 1.162 3.551 6.028 1.00 44.13 O ATOM 415 CB LEU A 29 -0.870 1.065 6.472 1.00 11.14 C ATOM 416 CG LEU A 29 -2.211 0.317 6.370 1.00 41.40 C ATOM 417 CD1 LEU A 29 -1.983 -1.191 6.289 1.00 34.31 C ATOM 418 CD2 LEU A 29 -3.113 0.656 7.555 1.00 2.44 C ATOM 0 H LEU A 29 -0.936 2.954 4.519 1.00 72.21 H new ATOM 0 HA LEU A 29 -1.659 2.853 7.397 1.00 63.41 H new ATOM 0 HB2 LEU A 29 -0.273 0.826 5.592 1.00 11.14 H new ATOM 0 HB3 LEU A 29 -0.328 0.686 7.338 1.00 11.14 H new ATOM 0 HG LEU A 29 -2.709 0.641 5.456 1.00 41.40 H new ATOM 0 HD11 LEU A 29 -2.944 -1.701 6.218 1.00 34.31 H new ATOM 0 HD12 LEU A 29 -1.383 -1.422 5.408 1.00 34.31 H new ATOM 0 HD13 LEU A 29 -1.459 -1.528 7.183 1.00 34.31 H new ATOM 0 HD21 LEU A 29 -4.055 0.116 7.461 1.00 2.44 H new ATOM 0 HD22 LEU A 29 -2.619 0.366 8.483 1.00 2.44 H new ATOM 0 HD23 LEU A 29 -3.309 1.728 7.568 1.00 2.44 H new ATOM 430 N PRO A 30 0.764 3.281 8.227 1.00 42.02 N ATOM 431 CA PRO A 30 2.083 3.791 8.652 1.00 30.55 C ATOM 432 C PRO A 30 3.254 3.062 7.961 1.00 71.02 C ATOM 433 O PRO A 30 3.299 1.832 7.921 1.00 2.34 O ATOM 434 CB PRO A 30 2.100 3.543 10.177 1.00 53.20 C ATOM 435 CG PRO A 30 0.952 2.620 10.441 1.00 13.45 C ATOM 436 CD PRO A 30 -0.072 2.919 9.382 1.00 0.13 C ATOM 0 HA PRO A 30 2.215 4.839 8.383 1.00 30.55 H new ATOM 0 HB2 PRO A 30 3.043 3.097 10.492 1.00 53.20 H new ATOM 0 HB3 PRO A 30 1.989 4.477 10.728 1.00 53.20 H new ATOM 0 HG2 PRO A 30 1.270 1.578 10.393 1.00 13.45 H new ATOM 0 HG3 PRO A 30 0.542 2.783 11.438 1.00 13.45 H new ATOM 0 HD2 PRO A 30 -0.703 2.055 9.172 1.00 0.13 H new ATOM 0 HD3 PRO A 30 -0.734 3.734 9.676 1.00 0.13 H new ATOM 444 N ARG A 31 4.212 3.834 7.440 1.00 61.13 N ATOM 445 CA ARG A 31 5.347 3.277 6.683 1.00 10.32 C ATOM 446 C ARG A 31 6.322 2.483 7.586 1.00 31.42 C ATOM 447 O ARG A 31 7.395 2.070 7.145 1.00 52.22 O ATOM 448 CB ARG A 31 6.093 4.414 5.965 1.00 33.10 C ATOM 449 CG ARG A 31 7.114 3.946 4.929 1.00 31.35 C ATOM 450 CD ARG A 31 7.933 5.111 4.380 1.00 43.24 C ATOM 451 NE ARG A 31 8.787 4.707 3.266 1.00 50.24 N ATOM 452 CZ ARG A 31 9.936 4.103 3.392 1.00 14.45 C ATOM 453 NH1 ARG A 31 10.412 3.809 4.561 1.00 12.20 N ATOM 454 NH2 ARG A 31 10.614 3.789 2.339 1.00 12.23 N ATOM 0 H ARG A 31 4.228 4.850 7.527 1.00 61.13 H new ATOM 0 HA ARG A 31 4.947 2.575 5.951 1.00 10.32 H new ATOM 0 HB2 ARG A 31 5.363 5.057 5.473 1.00 33.10 H new ATOM 0 HB3 ARG A 31 6.604 5.024 6.710 1.00 33.10 H new ATOM 0 HG2 ARG A 31 7.782 3.213 5.381 1.00 31.35 H new ATOM 0 HG3 ARG A 31 6.598 3.445 4.110 1.00 31.35 H new ATOM 0 HD2 ARG A 31 7.260 5.903 4.051 1.00 43.24 H new ATOM 0 HD3 ARG A 31 8.550 5.527 5.177 1.00 43.24 H new ATOM 0 HE ARG A 31 8.461 4.912 2.321 1.00 50.24 H new ATOM 0 HH11 ARG A 31 9.886 4.050 5.401 1.00 12.20 H new ATOM 0 HH12 ARG A 31 11.312 3.336 4.641 1.00 12.20 H new ATOM 0 HH21 ARG A 31 10.251 4.013 1.413 1.00 12.23 H new ATOM 0 HH22 ARG A 31 11.513 3.317 2.433 1.00 12.23 H new ATOM 468 N SER A 32 5.941 2.271 8.849 1.00 4.03 N ATOM 469 CA SER A 32 6.748 1.479 9.795 1.00 71.31 C ATOM 470 C SER A 32 7.068 0.087 9.226 1.00 11.52 C ATOM 471 O SER A 32 8.176 -0.428 9.390 1.00 73.32 O ATOM 472 CB SER A 32 6.011 1.336 11.135 1.00 31.30 C ATOM 473 OG SER A 32 6.757 0.561 12.064 1.00 62.30 O ATOM 0 H SER A 32 5.075 2.637 9.246 1.00 4.03 H new ATOM 0 HA SER A 32 7.687 2.008 9.955 1.00 71.31 H new ATOM 0 HB2 SER A 32 5.822 2.324 11.554 1.00 31.30 H new ATOM 0 HB3 SER A 32 5.040 0.870 10.969 1.00 31.30 H new ATOM 0 HG SER A 32 6.260 0.491 12.906 1.00 62.30 H new ATOM 479 N ALA A 33 6.090 -0.516 8.554 1.00 74.22 N ATOM 480 CA ALA A 33 6.295 -1.788 7.857 1.00 31.10 C ATOM 481 C ALA A 33 6.797 -1.539 6.427 1.00 45.14 C ATOM 482 O ALA A 33 6.079 -0.989 5.595 1.00 5.54 O ATOM 483 CB ALA A 33 5.000 -2.596 7.840 1.00 34.44 C ATOM 0 H ALA A 33 5.143 -0.144 8.476 1.00 74.22 H new ATOM 0 HA ALA A 33 7.052 -2.362 8.391 1.00 31.10 H new ATOM 0 HB1 ALA A 33 5.166 -3.539 7.319 1.00 34.44 H new ATOM 0 HB2 ALA A 33 4.684 -2.798 8.863 1.00 34.44 H new ATOM 0 HB3 ALA A 33 4.224 -2.029 7.325 1.00 34.44 H new ATOM 753 N HIS A 53 6.100 -8.654 -2.222 1.00 51.11 N ATOM 754 CA HIS A 53 5.623 -7.615 -1.311 1.00 21.23 C ATOM 755 C HIS A 53 5.008 -8.262 -0.053 1.00 71.01 C ATOM 756 O HIS A 53 4.121 -9.106 -0.158 1.00 30.20 O ATOM 757 CB HIS A 53 4.602 -6.706 -2.017 1.00 62.32 C ATOM 758 CG HIS A 53 5.211 -5.798 -3.051 1.00 54.41 C ATOM 759 ND1 HIS A 53 5.514 -6.201 -4.331 1.00 34.43 N ATOM 760 CD2 HIS A 53 5.573 -4.492 -2.981 1.00 12.01 C ATOM 761 CE1 HIS A 53 6.034 -5.192 -4.999 1.00 44.24 C ATOM 762 NE2 HIS A 53 6.082 -4.142 -4.207 1.00 25.40 N ATOM 0 HA HIS A 53 6.467 -6.997 -1.005 1.00 21.23 H new ATOM 0 HB2 HIS A 53 3.844 -7.328 -2.494 1.00 62.32 H new ATOM 0 HB3 HIS A 53 4.092 -6.099 -1.269 1.00 62.32 H new ATOM 0 HD2 HIS A 53 5.478 -3.847 -2.120 1.00 12.01 H new ATOM 0 HE1 HIS A 53 6.366 -5.221 -6.026 1.00 44.24 H new ATOM 0 HE2 HIS A 53 6.438 -3.221 -4.462 1.00 25.40 H new ATOM 771 N PRO A 54 5.475 -7.867 1.150 1.00 5.32 N ATOM 772 CA PRO A 54 5.053 -8.471 2.437 1.00 33.43 C ATOM 773 C PRO A 54 3.525 -8.530 2.643 1.00 75.13 C ATOM 774 O PRO A 54 3.028 -9.382 3.377 1.00 0.40 O ATOM 775 CB PRO A 54 5.714 -7.572 3.502 1.00 60.30 C ATOM 776 CG PRO A 54 6.170 -6.354 2.768 1.00 20.13 C ATOM 777 CD PRO A 54 6.468 -6.803 1.367 1.00 44.44 C ATOM 0 HA PRO A 54 5.357 -9.516 2.485 1.00 33.43 H new ATOM 0 HB2 PRO A 54 5.008 -7.313 4.291 1.00 60.30 H new ATOM 0 HB3 PRO A 54 6.552 -8.080 3.979 1.00 60.30 H new ATOM 0 HG2 PRO A 54 5.400 -5.583 2.775 1.00 20.13 H new ATOM 0 HG3 PRO A 54 7.055 -5.924 3.237 1.00 20.13 H new ATOM 0 HD2 PRO A 54 6.355 -5.991 0.649 1.00 44.44 H new ATOM 0 HD3 PRO A 54 7.488 -7.175 1.269 1.00 44.44 H new ATOM 785 N ASN A 55 2.792 -7.631 1.989 1.00 63.15 N ATOM 786 CA ASN A 55 1.354 -7.450 2.251 1.00 21.33 C ATOM 787 C ASN A 55 1.063 -7.169 3.741 1.00 52.22 C ATOM 788 O ASN A 55 0.380 -7.946 4.409 1.00 25.31 O ATOM 789 CB ASN A 55 0.541 -8.668 1.773 1.00 53.04 C ATOM 790 CG ASN A 55 0.407 -8.726 0.263 1.00 42.45 C ATOM 791 OD1 ASN A 55 1.237 -9.301 -0.428 1.00 23.34 O ATOM 792 ND2 ASN A 55 -0.645 -8.129 -0.265 1.00 62.41 N ATOM 0 H ASN A 55 3.166 -7.012 1.270 1.00 63.15 H new ATOM 0 HA ASN A 55 1.043 -6.575 1.681 1.00 21.33 H new ATOM 0 HB2 ASN A 55 1.020 -9.581 2.127 1.00 53.04 H new ATOM 0 HB3 ASN A 55 -0.452 -8.635 2.221 1.00 53.04 H new ATOM 0 HD21 ASN A 55 -0.783 -8.139 -1.276 1.00 62.41 H new ATOM 0 HD22 ASN A 55 -1.320 -7.658 0.337 1.00 62.41 H new ATOM 799 N PRO A 56 1.592 -6.046 4.282 1.00 72.43 N ATOM 800 CA PRO A 56 1.249 -5.584 5.642 1.00 74.12 C ATOM 801 C PRO A 56 -0.227 -5.164 5.739 1.00 1.13 C ATOM 802 O PRO A 56 -0.797 -5.065 6.828 1.00 53.22 O ATOM 803 CB PRO A 56 2.181 -4.381 5.859 1.00 1.14 C ATOM 804 CG PRO A 56 2.511 -3.908 4.484 1.00 64.02 C ATOM 805 CD PRO A 56 2.555 -5.140 3.624 1.00 41.42 C ATOM 0 HA PRO A 56 1.376 -6.363 6.394 1.00 74.12 H new ATOM 0 HB2 PRO A 56 1.691 -3.600 6.440 1.00 1.14 H new ATOM 0 HB3 PRO A 56 3.079 -4.669 6.405 1.00 1.14 H new ATOM 0 HG2 PRO A 56 1.760 -3.206 4.122 1.00 64.02 H new ATOM 0 HG3 PRO A 56 3.468 -3.387 4.469 1.00 64.02 H new ATOM 0 HD2 PRO A 56 2.266 -4.924 2.596 1.00 41.42 H new ATOM 0 HD3 PRO A 56 3.555 -5.572 3.590 1.00 41.42 H new ATOM 813 N CYS A 57 -0.833 -4.918 4.577 1.00 1.43 N ATOM 814 CA CYS A 57 -2.249 -4.559 4.487 1.00 74.50 C ATOM 815 C CYS A 57 -3.097 -5.838 4.402 1.00 53.22 C ATOM 816 O CYS A 57 -2.757 -6.754 3.650 1.00 30.11 O ATOM 817 CB CYS A 57 -2.498 -3.695 3.237 1.00 44.31 C ATOM 818 SG CYS A 57 -1.107 -2.591 2.796 1.00 72.01 S ATOM 0 H CYS A 57 -0.359 -4.962 3.675 1.00 1.43 H new ATOM 0 HA CYS A 57 -2.529 -3.991 5.374 1.00 74.50 H new ATOM 0 HB2 CYS A 57 -2.708 -4.351 2.392 1.00 44.31 H new ATOM 0 HB3 CYS A 57 -3.390 -3.090 3.400 1.00 44.31 H new ATOM 823 N PRO A 58 -4.201 -5.923 5.178 1.00 13.54 N ATOM 824 CA PRO A 58 -5.060 -7.127 5.228 1.00 41.12 C ATOM 825 C PRO A 58 -5.365 -7.732 3.841 1.00 2.00 C ATOM 826 O PRO A 58 -5.798 -7.021 2.929 1.00 62.13 O ATOM 827 CB PRO A 58 -6.340 -6.600 5.882 1.00 5.12 C ATOM 828 CG PRO A 58 -5.871 -5.503 6.778 1.00 42.54 C ATOM 829 CD PRO A 58 -4.706 -4.854 6.070 1.00 3.14 C ATOM 0 HA PRO A 58 -4.577 -7.943 5.766 1.00 41.12 H new ATOM 0 HB2 PRO A 58 -7.045 -6.231 5.137 1.00 5.12 H new ATOM 0 HB3 PRO A 58 -6.851 -7.382 6.444 1.00 5.12 H new ATOM 0 HG2 PRO A 58 -6.667 -4.781 6.960 1.00 42.54 H new ATOM 0 HG3 PRO A 58 -5.568 -5.895 7.749 1.00 42.54 H new ATOM 0 HD2 PRO A 58 -5.019 -3.975 5.506 1.00 3.14 H new ATOM 0 HD3 PRO A 58 -3.942 -4.525 6.774 1.00 3.14 H new ATOM 837 N PRO A 59 -5.136 -9.060 3.670 1.00 53.25 N ATOM 838 CA PRO A 59 -5.362 -9.773 2.401 1.00 72.40 C ATOM 839 C PRO A 59 -6.643 -9.326 1.672 1.00 62.34 C ATOM 840 O PRO A 59 -7.719 -9.235 2.267 1.00 4.34 O ATOM 841 CB PRO A 59 -5.447 -11.256 2.821 1.00 54.42 C ATOM 842 CG PRO A 59 -5.271 -11.280 4.313 1.00 71.43 C ATOM 843 CD PRO A 59 -4.630 -9.975 4.696 1.00 11.03 C ATOM 0 HA PRO A 59 -4.566 -9.571 1.684 1.00 72.40 H new ATOM 0 HB2 PRO A 59 -6.406 -11.687 2.535 1.00 54.42 H new ATOM 0 HB3 PRO A 59 -4.673 -11.845 2.328 1.00 54.42 H new ATOM 0 HG2 PRO A 59 -6.232 -11.400 4.814 1.00 71.43 H new ATOM 0 HG3 PRO A 59 -4.647 -12.121 4.615 1.00 71.43 H new ATOM 0 HD2 PRO A 59 -4.919 -9.660 5.699 1.00 11.03 H new ATOM 0 HD3 PRO A 59 -3.542 -10.038 4.683 1.00 11.03 H new ATOM 851 N GLY A 60 -6.510 -9.063 0.376 1.00 63.01 N ATOM 852 CA GLY A 60 -7.575 -8.419 -0.389 1.00 2.02 C ATOM 853 C GLY A 60 -7.204 -6.983 -0.734 1.00 34.31 C ATOM 854 O GLY A 60 -7.500 -6.493 -1.825 1.00 4.32 O ATOM 0 H GLY A 60 -5.676 -9.285 -0.168 1.00 63.01 H new ATOM 0 HA2 GLY A 60 -7.761 -8.981 -1.304 1.00 2.02 H new ATOM 0 HA3 GLY A 60 -8.500 -8.431 0.187 1.00 2.02 H new ATOM 858 N TYR A 61 -6.540 -6.316 0.211 1.00 33.35 N ATOM 859 CA TYR A 61 -5.956 -4.991 -0.019 1.00 74.01 C ATOM 860 C TYR A 61 -4.441 -5.111 -0.242 1.00 22.51 C ATOM 861 O TYR A 61 -3.676 -5.313 0.701 1.00 2.30 O ATOM 862 CB TYR A 61 -6.236 -4.058 1.170 1.00 45.25 C ATOM 863 CG TYR A 61 -7.694 -3.654 1.314 1.00 71.40 C ATOM 864 CD1 TYR A 61 -8.579 -4.413 2.073 1.00 23.41 C ATOM 865 CD2 TYR A 61 -8.183 -2.511 0.686 1.00 51.24 C ATOM 866 CE1 TYR A 61 -9.906 -4.046 2.202 1.00 64.43 C ATOM 867 CE2 TYR A 61 -9.508 -2.138 0.811 1.00 10.43 C ATOM 868 CZ TYR A 61 -10.366 -2.911 1.568 1.00 5.44 C ATOM 869 OH TYR A 61 -11.688 -2.546 1.694 1.00 73.33 O ATOM 0 H TYR A 61 -6.391 -6.676 1.154 1.00 33.35 H new ATOM 0 HA TYR A 61 -6.417 -4.565 -0.910 1.00 74.01 H new ATOM 0 HB2 TYR A 61 -5.915 -4.551 2.088 1.00 45.25 H new ATOM 0 HB3 TYR A 61 -5.630 -3.158 1.062 1.00 45.25 H new ATOM 0 HD1 TYR A 61 -8.224 -5.304 2.570 1.00 23.41 H new ATOM 0 HD2 TYR A 61 -7.515 -1.906 0.091 1.00 51.24 H new ATOM 0 HE1 TYR A 61 -10.579 -4.646 2.797 1.00 64.43 H new ATOM 0 HE2 TYR A 61 -9.870 -1.247 0.319 1.00 10.43 H new ATOM 0 HH TYR A 61 -11.850 -1.723 1.187 1.00 73.33 H new ATOM 879 N GLU A 62 -4.015 -4.995 -1.493 1.00 41.34 N ATOM 880 CA GLU A 62 -2.601 -5.139 -1.850 1.00 52.33 C ATOM 881 C GLU A 62 -1.876 -3.783 -1.854 1.00 5.34 C ATOM 882 O GLU A 62 -2.441 -2.764 -2.262 1.00 61.45 O ATOM 883 CB GLU A 62 -2.477 -5.821 -3.224 1.00 31.40 C ATOM 884 CG GLU A 62 -3.275 -5.137 -4.331 1.00 15.03 C ATOM 885 CD GLU A 62 -3.293 -5.933 -5.626 1.00 31.22 C ATOM 886 OE1 GLU A 62 -3.673 -7.125 -5.593 1.00 70.20 O ATOM 887 OE2 GLU A 62 -2.949 -5.370 -6.688 1.00 24.22 O ATOM 0 H GLU A 62 -4.628 -4.801 -2.284 1.00 41.34 H new ATOM 0 HA GLU A 62 -2.122 -5.762 -1.094 1.00 52.33 H new ATOM 0 HB2 GLU A 62 -1.426 -5.848 -3.511 1.00 31.40 H new ATOM 0 HB3 GLU A 62 -2.810 -6.855 -3.136 1.00 31.40 H new ATOM 0 HG2 GLU A 62 -4.299 -4.982 -3.991 1.00 15.03 H new ATOM 0 HG3 GLU A 62 -2.850 -4.151 -4.522 1.00 15.03 H new ATOM 894 N PRO A 63 -0.618 -3.746 -1.367 1.00 53.23 N ATOM 895 CA PRO A 63 0.202 -2.523 -1.391 1.00 34.05 C ATOM 896 C PRO A 63 0.535 -2.072 -2.823 1.00 74.23 C ATOM 897 O PRO A 63 1.029 -2.860 -3.633 1.00 52.12 O ATOM 898 CB PRO A 63 1.486 -2.926 -0.637 1.00 60.33 C ATOM 899 CG PRO A 63 1.132 -4.176 0.100 1.00 32.02 C ATOM 900 CD PRO A 63 0.100 -4.870 -0.745 1.00 24.22 C ATOM 0 HA PRO A 63 -0.319 -1.678 -0.940 1.00 34.05 H new ATOM 0 HB2 PRO A 63 2.311 -3.097 -1.328 1.00 60.33 H new ATOM 0 HB3 PRO A 63 1.802 -2.141 0.049 1.00 60.33 H new ATOM 0 HG2 PRO A 63 2.009 -4.807 0.244 1.00 32.02 H new ATOM 0 HG3 PRO A 63 0.738 -3.948 1.090 1.00 32.02 H new ATOM 0 HD2 PRO A 63 0.558 -5.520 -1.490 1.00 24.22 H new ATOM 0 HD3 PRO A 63 -0.564 -5.492 -0.144 1.00 24.22 H new ATOM 908 N ASP A 64 0.271 -0.807 -3.123 1.00 5.25 N ATOM 909 CA ASP A 64 0.544 -0.249 -4.449 1.00 51.22 C ATOM 910 C ASP A 64 1.896 0.478 -4.453 1.00 45.41 C ATOM 911 O ASP A 64 2.254 1.142 -3.475 1.00 22.23 O ATOM 912 CB ASP A 64 -0.589 0.704 -4.859 1.00 10.33 C ATOM 913 CG ASP A 64 -0.387 1.314 -6.239 1.00 23.15 C ATOM 914 OD1 ASP A 64 -0.086 0.561 -7.189 1.00 12.13 O ATOM 915 OD2 ASP A 64 -0.553 2.549 -6.383 1.00 74.22 O ATOM 0 H ASP A 64 -0.134 -0.142 -2.465 1.00 5.25 H new ATOM 0 HA ASP A 64 0.593 -1.061 -5.174 1.00 51.22 H new ATOM 0 HB2 ASP A 64 -1.535 0.162 -4.843 1.00 10.33 H new ATOM 0 HB3 ASP A 64 -0.667 1.504 -4.123 1.00 10.33 H new ATOM 920 N ASP A 65 2.642 0.369 -5.546 1.00 3.33 N ATOM 921 CA ASP A 65 3.977 0.961 -5.606 1.00 2.14 C ATOM 922 C ASP A 65 3.892 2.466 -5.907 1.00 42.53 C ATOM 923 O ASP A 65 3.522 2.888 -7.008 1.00 24.44 O ATOM 924 CB ASP A 65 4.832 0.250 -6.659 1.00 33.34 C ATOM 925 CG ASP A 65 5.000 -1.231 -6.358 1.00 40.22 C ATOM 926 OD1 ASP A 65 5.705 -1.576 -5.387 1.00 11.02 O ATOM 927 OD2 ASP A 65 4.436 -2.063 -7.101 1.00 24.51 O ATOM 0 H ASP A 65 2.352 -0.117 -6.394 1.00 3.33 H new ATOM 0 HA ASP A 65 4.451 0.834 -4.633 1.00 2.14 H new ATOM 0 HB2 ASP A 65 4.372 0.370 -7.640 1.00 33.34 H new ATOM 0 HB3 ASP A 65 5.813 0.723 -6.708 1.00 33.34 H new