USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 166 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 498 CYS SG : rot -178:sc= -0.902 USER MOD Set 1.2: A 501 CYS SG : rot -55:sc= -0.546 USER MOD Set 1.3: A 514 HIS : no HE2:sc= -0.62 K(o=-1.6,f=-4.3) USER MOD Set 1.4: A 518 CYS SG : rot 172:sc= 0.484 USER MOD Single : A 496 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-2.2!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -166:sc= -0.0444 (180deg=-0.27) USER MOD Single : A 510 THR OG1 : rot 31:sc= -0.375 USER MOD Single : A 512 GLN : amide:sc= -2.95 K(o=-3,f=-11!) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.559 3.619 -2.185 1.00 0.00 N ATOM 105 CA HIS A 496 5.218 3.270 -2.642 1.00 0.00 C ATOM 106 C HIS A 496 4.159 3.865 -1.721 1.00 0.00 C ATOM 107 O HIS A 496 4.354 3.952 -0.508 1.00 0.00 O ATOM 108 CB HIS A 496 5.057 1.751 -2.709 1.00 0.00 C ATOM 109 CG HIS A 496 6.173 1.061 -3.428 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.110 0.716 -4.762 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.387 0.649 -2.992 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.236 0.121 -5.115 1.00 0.00 C ATOM 113 NE2 HIS A 496 8.027 0.070 -4.059 1.00 0.00 N ATOM 0 HA HIS A 496 5.082 3.686 -3.640 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.990 1.356 -1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.116 1.515 -3.205 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.779 0.756 -1.991 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.469 -0.259 -6.099 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.963 -0.335 -4.039 1.00 0.00 H new ATOM 122 N SER A 497 3.035 4.271 -2.304 1.00 0.00 N ATOM 123 CA SER A 497 1.944 4.856 -1.536 1.00 0.00 C ATOM 124 C SER A 497 0.602 4.265 -1.954 1.00 0.00 C ATOM 125 O SER A 497 0.343 4.067 -3.140 1.00 0.00 O ATOM 126 CB SER A 497 1.923 6.375 -1.718 1.00 0.00 C ATOM 127 OG SER A 497 1.861 6.724 -3.090 1.00 0.00 O ATOM 0 H SER A 497 2.857 4.205 -3.306 1.00 0.00 H new ATOM 0 HA SER A 497 2.110 4.623 -0.484 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.065 6.795 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.816 6.810 -1.269 1.00 0.00 H new ATOM 0 HG SER A 497 1.847 7.700 -3.179 1.00 0.00 H new ATOM 133 N CYS A 498 -0.247 3.985 -0.969 1.00 0.00 N ATOM 134 CA CYS A 498 -1.566 3.418 -1.224 1.00 0.00 C ATOM 135 C CYS A 498 -2.538 4.503 -1.694 1.00 0.00 C ATOM 136 O CYS A 498 -2.931 5.369 -0.913 1.00 0.00 O ATOM 137 CB CYS A 498 -2.093 2.755 0.050 1.00 0.00 C ATOM 138 SG CYS A 498 -3.765 2.084 -0.087 1.00 0.00 S ATOM 0 H CYS A 498 -0.043 4.143 0.018 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.482 2.670 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.415 1.950 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.074 3.486 0.859 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.125 1.578 1.055 1.00 0.00 H new ATOM 143 N PRO A 499 -2.939 4.475 -2.980 1.00 0.00 N ATOM 144 CA PRO A 499 -3.863 5.467 -3.542 1.00 0.00 C ATOM 145 C PRO A 499 -5.293 5.293 -3.035 1.00 0.00 C ATOM 146 O PRO A 499 -6.116 6.202 -3.152 1.00 0.00 O ATOM 147 CB PRO A 499 -3.806 5.212 -5.058 1.00 0.00 C ATOM 148 CG PRO A 499 -2.666 4.270 -5.268 1.00 0.00 C ATOM 149 CD PRO A 499 -2.528 3.495 -3.991 1.00 0.00 C ATOM 0 HA PRO A 499 -3.577 6.479 -3.255 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.741 4.782 -5.418 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.651 6.142 -5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.860 3.604 -6.109 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.749 4.813 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -3.165 2.611 -3.982 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.505 3.153 -3.832 1.00 0.00 H new ATOM 157 N LYS A 500 -5.589 4.121 -2.483 1.00 0.00 N ATOM 158 CA LYS A 500 -6.923 3.832 -1.972 1.00 0.00 C ATOM 159 C LYS A 500 -7.227 4.645 -0.717 1.00 0.00 C ATOM 160 O LYS A 500 -8.361 5.078 -0.511 1.00 0.00 O ATOM 161 CB LYS A 500 -7.061 2.337 -1.677 1.00 0.00 C ATOM 162 CG LYS A 500 -7.426 1.502 -2.896 1.00 0.00 C ATOM 163 CD LYS A 500 -6.525 1.811 -4.083 1.00 0.00 C ATOM 164 CE LYS A 500 -7.030 1.147 -5.353 1.00 0.00 C ATOM 165 NZ LYS A 500 -7.433 -0.267 -5.120 1.00 0.00 N ATOM 0 H LYS A 500 -4.922 3.356 -2.378 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.645 4.116 -2.738 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.122 1.969 -1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.823 2.196 -0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -7.350 0.443 -2.648 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.464 1.691 -3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -6.473 2.890 -4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.512 1.470 -3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.881 1.707 -5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -6.251 1.181 -6.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -7.543 -0.752 -6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -6.702 -0.748 -4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -8.336 -0.290 -4.605 1.00 0.00 H new ATOM 179 N CYS A 501 -6.215 4.854 0.119 1.00 0.00 N ATOM 180 CA CYS A 501 -6.393 5.619 1.350 1.00 0.00 C ATOM 181 C CYS A 501 -5.370 6.747 1.453 1.00 0.00 C ATOM 182 O CYS A 501 -5.703 7.865 1.848 1.00 0.00 O ATOM 183 CB CYS A 501 -6.289 4.701 2.571 1.00 0.00 C ATOM 184 SG CYS A 501 -4.632 4.048 2.876 1.00 0.00 S ATOM 0 H CYS A 501 -5.268 4.507 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.388 6.064 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.617 5.251 3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -6.977 3.866 2.442 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.202 3.440 1.811 1.00 0.00 H new ATOM 189 N GLY A 502 -4.125 6.449 1.096 1.00 0.00 N ATOM 190 CA GLY A 502 -3.076 7.451 1.159 1.00 0.00 C ATOM 191 C GLY A 502 -2.068 7.163 2.254 1.00 0.00 C ATOM 192 O GLY A 502 -1.607 8.075 2.939 1.00 0.00 O ATOM 0 H GLY A 502 -3.824 5.533 0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.562 7.496 0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.523 8.431 1.328 1.00 0.00 H new ATOM 196 N GLU A 503 -1.729 5.889 2.419 1.00 0.00 N ATOM 197 CA GLU A 503 -0.771 5.477 3.438 1.00 0.00 C ATOM 198 C GLU A 503 0.578 5.136 2.812 1.00 0.00 C ATOM 199 O GLU A 503 0.645 4.439 1.799 1.00 0.00 O ATOM 200 CB GLU A 503 -1.309 4.270 4.212 1.00 0.00 C ATOM 201 CG GLU A 503 -1.973 4.639 5.529 1.00 0.00 C ATOM 202 CD GLU A 503 -1.699 3.625 6.622 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.658 2.415 6.312 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.527 4.039 7.788 1.00 0.00 O ATOM 0 H GLU A 503 -2.104 5.123 1.859 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.629 6.309 4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.028 3.740 3.588 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.489 3.580 4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.618 5.618 5.849 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.049 4.724 5.378 1.00 0.00 H new ATOM 211 N VAL A 504 1.650 5.629 3.423 1.00 0.00 N ATOM 212 CA VAL A 504 2.996 5.375 2.925 1.00 0.00 C ATOM 213 C VAL A 504 3.428 3.945 3.232 1.00 0.00 C ATOM 214 O VAL A 504 3.657 3.590 4.389 1.00 0.00 O ATOM 215 CB VAL A 504 4.017 6.351 3.539 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.379 6.188 2.881 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.526 7.786 3.415 1.00 0.00 C ATOM 0 H VAL A 504 1.613 6.206 4.263 1.00 0.00 H new ATOM 0 HA VAL A 504 2.970 5.524 1.846 1.00 0.00 H new ATOM 0 HB VAL A 504 4.122 6.116 4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 504 6.086 6.887 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.734 5.168 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.294 6.392 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.260 8.461 3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.389 8.034 2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.576 7.892 3.939 1.00 0.00 H new ATOM 227 N LEU A 505 3.532 3.127 2.190 1.00 0.00 N ATOM 228 CA LEU A 505 3.931 1.733 2.351 1.00 0.00 C ATOM 229 C LEU A 505 5.451 1.583 2.266 1.00 0.00 C ATOM 230 O LEU A 505 6.085 2.122 1.360 1.00 0.00 O ATOM 231 CB LEU A 505 3.256 0.866 1.287 1.00 0.00 C ATOM 232 CG LEU A 505 1.940 0.219 1.719 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.197 -0.889 2.728 1.00 0.00 C ATOM 234 CD2 LEU A 505 0.998 1.262 2.302 1.00 0.00 C ATOM 0 H LEU A 505 3.346 3.404 1.226 1.00 0.00 H new ATOM 0 HA LEU A 505 3.611 1.400 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.070 1.479 0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.949 0.080 0.988 1.00 0.00 H new ATOM 0 HG LEU A 505 1.467 -0.218 0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.249 -1.338 3.024 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.834 -1.650 2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.692 -0.474 3.606 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.067 0.783 2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.464 1.729 3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 505 0.788 2.023 1.550 1.00 0.00 H new ATOM 246 N PRO A 506 6.057 0.850 3.219 1.00 0.00 N ATOM 247 CA PRO A 506 7.506 0.638 3.252 1.00 0.00 C ATOM 248 C PRO A 506 8.064 0.142 1.919 1.00 0.00 C ATOM 249 O PRO A 506 9.046 0.684 1.413 1.00 0.00 O ATOM 250 CB PRO A 506 7.709 -0.421 4.349 1.00 0.00 C ATOM 251 CG PRO A 506 6.343 -0.915 4.703 1.00 0.00 C ATOM 252 CD PRO A 506 5.386 0.181 4.341 1.00 0.00 C ATOM 0 HA PRO A 506 8.035 1.571 3.447 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.338 -1.236 3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.206 0.009 5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.108 -1.830 4.159 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.279 -1.151 5.765 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.412 -0.213 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.219 0.862 5.175 1.00 0.00 H new ATOM 260 N ASP A 507 7.444 -0.892 1.355 1.00 0.00 N ATOM 261 CA ASP A 507 7.903 -1.445 0.082 1.00 0.00 C ATOM 262 C ASP A 507 6.755 -2.077 -0.702 1.00 0.00 C ATOM 263 O ASP A 507 5.617 -2.115 -0.238 1.00 0.00 O ATOM 264 CB ASP A 507 9.005 -2.479 0.319 1.00 0.00 C ATOM 265 CG ASP A 507 8.509 -3.693 1.081 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.793 -4.520 0.477 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.834 -3.815 2.281 1.00 0.00 O ATOM 0 H ASP A 507 6.630 -1.360 1.754 1.00 0.00 H new ATOM 0 HA ASP A 507 8.302 -0.622 -0.511 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.412 -2.798 -0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.821 -2.015 0.873 1.00 0.00 H new ATOM 272 N ILE A 508 7.071 -2.568 -1.899 1.00 0.00 N ATOM 273 CA ILE A 508 6.079 -3.198 -2.766 1.00 0.00 C ATOM 274 C ILE A 508 5.519 -4.467 -2.138 1.00 0.00 C ATOM 275 O ILE A 508 4.311 -4.703 -2.161 1.00 0.00 O ATOM 276 CB ILE A 508 6.682 -3.520 -4.156 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.602 -3.435 -5.237 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.355 -4.888 -4.174 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.017 -2.612 -6.438 1.00 0.00 C ATOM 0 H ILE A 508 8.012 -2.541 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 508 5.262 -2.487 -2.893 1.00 0.00 H new ATOM 0 HB ILE A 508 7.450 -2.775 -4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.348 -4.443 -5.566 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.699 -3.004 -4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.766 -5.078 -5.165 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.159 -4.908 -3.438 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.622 -5.657 -3.931 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.205 -2.594 -7.165 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.243 -1.594 -6.121 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.902 -3.055 -6.894 1.00 0.00 H new ATOM 291 N ASP A 509 6.404 -5.278 -1.576 1.00 0.00 N ATOM 292 CA ASP A 509 5.998 -6.524 -0.936 1.00 0.00 C ATOM 293 C ASP A 509 4.992 -6.236 0.170 1.00 0.00 C ATOM 294 O ASP A 509 3.931 -6.855 0.242 1.00 0.00 O ATOM 295 CB ASP A 509 7.213 -7.256 -0.364 1.00 0.00 C ATOM 296 CG ASP A 509 8.367 -7.319 -1.346 1.00 0.00 C ATOM 297 OD1 ASP A 509 8.195 -7.923 -2.426 1.00 0.00 O ATOM 298 OD2 ASP A 509 9.442 -6.763 -1.036 1.00 0.00 O ATOM 0 H ASP A 509 7.407 -5.097 -1.549 1.00 0.00 H new ATOM 0 HA ASP A 509 5.531 -7.164 -1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.541 -6.753 0.546 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.924 -8.268 -0.082 1.00 0.00 H new ATOM 303 N THR A 510 5.333 -5.273 1.015 1.00 0.00 N ATOM 304 CA THR A 510 4.466 -4.869 2.109 1.00 0.00 C ATOM 305 C THR A 510 3.244 -4.137 1.567 1.00 0.00 C ATOM 306 O THR A 510 2.152 -4.221 2.128 1.00 0.00 O ATOM 307 CB THR A 510 5.237 -3.966 3.068 1.00 0.00 C ATOM 308 OG1 THR A 510 6.073 -3.074 2.346 1.00 0.00 O ATOM 309 CG2 THR A 510 6.106 -4.739 4.039 1.00 0.00 C ATOM 0 H THR A 510 6.210 -4.755 0.962 1.00 0.00 H new ATOM 0 HA THR A 510 4.131 -5.756 2.646 1.00 0.00 H new ATOM 0 HB THR A 510 4.483 -3.423 3.637 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.659 -2.863 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.628 -4.042 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.481 -5.401 4.638 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.834 -5.331 3.484 1.00 0.00 H new ATOM 317 N LEU A 511 3.446 -3.419 0.467 1.00 0.00 N ATOM 318 CA LEU A 511 2.377 -2.663 -0.172 1.00 0.00 C ATOM 319 C LEU A 511 1.360 -3.603 -0.816 1.00 0.00 C ATOM 320 O LEU A 511 0.156 -3.349 -0.784 1.00 0.00 O ATOM 321 CB LEU A 511 2.975 -1.705 -1.214 1.00 0.00 C ATOM 322 CG LEU A 511 2.080 -1.367 -2.410 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.862 -0.576 -1.960 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.865 -0.593 -3.460 1.00 0.00 C ATOM 0 H LEU A 511 4.348 -3.345 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 511 1.854 -2.078 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.242 -0.775 -0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.900 -2.141 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 511 1.735 -2.299 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.238 -0.345 -2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.288 -1.166 -1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.185 0.352 -1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.214 -0.361 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.239 0.334 -3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.704 -1.197 -3.805 1.00 0.00 H new ATOM 336 N GLN A 512 1.852 -4.691 -1.398 1.00 0.00 N ATOM 337 CA GLN A 512 0.987 -5.669 -2.048 1.00 0.00 C ATOM 338 C GLN A 512 -0.038 -6.224 -1.063 1.00 0.00 C ATOM 339 O GLN A 512 -1.202 -6.426 -1.410 1.00 0.00 O ATOM 340 CB GLN A 512 1.822 -6.810 -2.635 1.00 0.00 C ATOM 341 CG GLN A 512 1.960 -6.747 -4.148 1.00 0.00 C ATOM 342 CD GLN A 512 2.982 -5.723 -4.598 1.00 0.00 C ATOM 343 OE1 GLN A 512 4.180 -5.875 -4.353 1.00 0.00 O ATOM 344 NE2 GLN A 512 2.515 -4.671 -5.259 1.00 0.00 N ATOM 0 H GLN A 512 2.846 -4.918 -1.433 1.00 0.00 H new ATOM 0 HA GLN A 512 0.454 -5.168 -2.856 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.815 -6.790 -2.187 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.367 -7.761 -2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.246 -7.729 -4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 512 0.992 -6.506 -4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.515 -4.585 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 512 3.156 -3.948 -5.586 1.00 0.00 H new ATOM 353 N ILE A 513 0.404 -6.466 0.167 1.00 0.00 N ATOM 354 CA ILE A 513 -0.473 -6.995 1.203 1.00 0.00 C ATOM 355 C ILE A 513 -1.470 -5.939 1.668 1.00 0.00 C ATOM 356 O ILE A 513 -2.594 -6.258 2.054 1.00 0.00 O ATOM 357 CB ILE A 513 0.332 -7.496 2.418 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.453 -8.432 1.963 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.584 -8.199 3.409 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.301 -8.957 3.102 1.00 0.00 C ATOM 0 H ILE A 513 1.364 -6.304 0.470 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.013 -7.834 0.764 1.00 0.00 H new ATOM 0 HB ILE A 513 0.781 -6.637 2.916 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.017 -9.275 1.427 1.00 0.00 H new ATOM 0 HG13 ILE A 513 2.094 -7.903 1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.000 -8.547 4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.349 -7.504 3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.060 -9.051 2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.076 -9.614 2.706 1.00 0.00 H new ATOM 0 HD12 ILE A 513 2.766 -8.121 3.625 1.00 0.00 H new ATOM 0 HD13 ILE A 513 1.673 -9.515 3.796 1.00 0.00 H new ATOM 372 N HIS A 514 -1.050 -4.678 1.626 1.00 0.00 N ATOM 373 CA HIS A 514 -1.904 -3.573 2.042 1.00 0.00 C ATOM 374 C HIS A 514 -3.040 -3.356 1.046 1.00 0.00 C ATOM 375 O HIS A 514 -4.213 -3.363 1.416 1.00 0.00 O ATOM 376 CB HIS A 514 -1.082 -2.291 2.183 1.00 0.00 C ATOM 377 CG HIS A 514 -1.881 -1.116 2.658 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.241 -0.913 3.971 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.391 -0.066 1.963 1.00 0.00 C ATOM 380 CE1 HIS A 514 -2.943 0.226 4.034 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.062 0.779 2.842 1.00 0.00 N ATOM 0 H HIS A 514 -0.123 -4.397 1.308 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.338 -3.827 3.009 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.263 -2.469 2.880 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.633 -2.049 1.220 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.013 -1.522 4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.292 0.088 0.899 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.358 0.638 4.942 1.00 0.00 H new ATOM 389 N VAL A 515 -2.681 -3.160 -0.219 1.00 0.00 N ATOM 390 CA VAL A 515 -3.670 -2.937 -1.268 1.00 0.00 C ATOM 391 C VAL A 515 -4.563 -4.159 -1.457 1.00 0.00 C ATOM 392 O VAL A 515 -5.725 -4.036 -1.842 1.00 0.00 O ATOM 393 CB VAL A 515 -2.994 -2.599 -2.611 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.035 -2.237 -3.660 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.989 -1.471 -2.436 1.00 0.00 C ATOM 0 H VAL A 515 -1.714 -3.151 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.281 -2.092 -0.950 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.457 -3.483 -2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.537 -2.002 -4.601 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.711 -3.079 -3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.604 -1.370 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.523 -1.247 -3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.500 -0.583 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.223 -1.774 -1.722 1.00 0.00 H new ATOM 405 N MET A 516 -4.013 -5.338 -1.184 1.00 0.00 N ATOM 406 CA MET A 516 -4.760 -6.584 -1.327 1.00 0.00 C ATOM 407 C MET A 516 -6.047 -6.549 -0.507 1.00 0.00 C ATOM 408 O MET A 516 -7.053 -7.145 -0.890 1.00 0.00 O ATOM 409 CB MET A 516 -3.899 -7.772 -0.894 1.00 0.00 C ATOM 410 CG MET A 516 -4.588 -9.115 -1.064 1.00 0.00 C ATOM 411 SD MET A 516 -3.493 -10.506 -0.718 1.00 0.00 S ATOM 412 CE MET A 516 -4.510 -11.880 -1.256 1.00 0.00 C ATOM 0 H MET A 516 -3.052 -5.457 -0.862 1.00 0.00 H new ATOM 0 HA MET A 516 -5.025 -6.698 -2.378 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.975 -7.771 -1.473 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.620 -7.646 0.152 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.451 -9.163 -0.400 1.00 0.00 H new ATOM 0 HG3 MET A 516 -4.965 -9.199 -2.083 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.969 -12.814 -1.105 1.00 0.00 H new ATOM 0 HE2 MET A 516 -5.433 -11.898 -0.677 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.747 -11.765 -2.314 1.00 0.00 H new ATOM 422 N ASP A 517 -6.005 -5.851 0.623 1.00 0.00 N ATOM 423 CA ASP A 517 -7.167 -5.744 1.498 1.00 0.00 C ATOM 424 C ASP A 517 -7.666 -4.303 1.587 1.00 0.00 C ATOM 425 O ASP A 517 -8.829 -4.061 1.908 1.00 0.00 O ATOM 426 CB ASP A 517 -6.826 -6.261 2.896 1.00 0.00 C ATOM 427 CG ASP A 517 -6.567 -7.755 2.913 1.00 0.00 C ATOM 428 OD1 ASP A 517 -6.192 -8.305 1.856 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.739 -8.375 3.984 1.00 0.00 O ATOM 0 H ASP A 517 -5.180 -5.351 0.954 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.962 -6.354 1.070 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.945 -5.738 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -7.646 -6.029 3.576 1.00 0.00 H new ATOM 434 N CYS A 518 -6.783 -3.349 1.306 1.00 0.00 N ATOM 435 CA CYS A 518 -7.144 -1.938 1.363 1.00 0.00 C ATOM 436 C CYS A 518 -7.756 -1.470 0.047 1.00 0.00 C ATOM 437 O CYS A 518 -7.116 -1.530 -1.003 1.00 0.00 O ATOM 438 CB CYS A 518 -5.920 -1.086 1.696 1.00 0.00 C ATOM 439 SG CYS A 518 -6.318 0.482 2.502 1.00 0.00 S ATOM 0 H CYS A 518 -5.815 -3.528 1.037 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.889 -1.819 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.256 -1.658 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -5.370 -0.882 0.777 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.221 1.059 2.895 1.00 0.00 H new