USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 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 -176:sc= -1.44 USER MOD Set 1.2: A 501 CYS SG : rot -33:sc= 0.0155 USER MOD Set 1.3: A 514 HIS : no HE2:sc= -1.7 K(o=-3.1,f=-5.2) USER MOD Set 1.4: A 518 CYS SG : rot 128:sc= 0.0451 USER MOD Single : A 496 HIS : no HD1:sc= -2.62 K(o=-2.6,f=-3.8) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 36:sc= -1.08 USER MOD Single : A 512 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.8) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.552 3.355 -1.927 1.00 0.00 N ATOM 105 CA HIS A 496 5.213 3.018 -2.395 1.00 0.00 C ATOM 106 C HIS A 496 4.148 3.684 -1.529 1.00 0.00 C ATOM 107 O HIS A 496 4.263 3.725 -0.304 1.00 0.00 O ATOM 108 CB HIS A 496 5.016 1.502 -2.393 1.00 0.00 C ATOM 109 CG HIS A 496 5.879 0.787 -3.385 1.00 0.00 C ATOM 110 ND1 HIS A 496 5.471 0.502 -4.671 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.139 0.305 -3.276 1.00 0.00 C ATOM 112 CE1 HIS A 496 6.442 -0.127 -5.309 1.00 0.00 C ATOM 113 NE2 HIS A 496 7.465 -0.259 -4.486 1.00 0.00 N ATOM 0 HA HIS A 496 5.108 3.389 -3.414 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.228 1.117 -1.395 1.00 0.00 H new ATOM 0 HB3 HIS A 496 3.970 1.279 -2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.770 0.354 -2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 496 6.405 -0.474 -6.331 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.353 -0.707 -4.711 1.00 0.00 H new ATOM 122 N SER A 497 3.114 4.205 -2.177 1.00 0.00 N ATOM 123 CA SER A 497 2.024 4.870 -1.475 1.00 0.00 C ATOM 124 C SER A 497 0.672 4.414 -2.017 1.00 0.00 C ATOM 125 O SER A 497 0.480 4.321 -3.229 1.00 0.00 O ATOM 126 CB SER A 497 2.156 6.389 -1.608 1.00 0.00 C ATOM 127 OG SER A 497 1.801 6.819 -2.911 1.00 0.00 O ATOM 0 H SER A 497 3.007 4.180 -3.191 1.00 0.00 H new ATOM 0 HA SER A 497 2.083 4.599 -0.421 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.517 6.879 -0.873 1.00 0.00 H new ATOM 0 HB3 SER A 497 3.181 6.689 -1.389 1.00 0.00 H new ATOM 0 HG SER A 497 1.892 7.793 -2.970 1.00 0.00 H new ATOM 133 N CYS A 498 -0.259 4.132 -1.113 1.00 0.00 N ATOM 134 CA CYS A 498 -1.590 3.686 -1.503 1.00 0.00 C ATOM 135 C CYS A 498 -2.448 4.869 -1.954 1.00 0.00 C ATOM 136 O CYS A 498 -2.715 5.783 -1.174 1.00 0.00 O ATOM 137 CB CYS A 498 -2.266 2.966 -0.337 1.00 0.00 C ATOM 138 SG CYS A 498 -3.838 2.184 -0.761 1.00 0.00 S ATOM 0 H CYS A 498 -0.116 4.204 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.488 2.994 -2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.587 2.205 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.434 3.681 0.468 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.376 1.682 0.311 1.00 0.00 H new ATOM 143 N PRO A 499 -2.890 4.872 -3.227 1.00 0.00 N ATOM 144 CA PRO A 499 -3.713 5.955 -3.775 1.00 0.00 C ATOM 145 C PRO A 499 -5.169 5.886 -3.321 1.00 0.00 C ATOM 146 O PRO A 499 -5.918 6.852 -3.467 1.00 0.00 O ATOM 147 CB PRO A 499 -3.617 5.732 -5.282 1.00 0.00 C ATOM 148 CG PRO A 499 -3.416 4.264 -5.431 1.00 0.00 C ATOM 149 CD PRO A 499 -2.614 3.827 -4.233 1.00 0.00 C ATOM 0 HA PRO A 499 -3.366 6.933 -3.442 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.523 6.062 -5.790 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.787 6.292 -5.714 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.372 3.742 -5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.889 4.035 -6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.922 2.842 -3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.551 3.765 -4.464 1.00 0.00 H new ATOM 157 N LYS A 500 -5.569 4.741 -2.778 1.00 0.00 N ATOM 158 CA LYS A 500 -6.941 4.556 -2.316 1.00 0.00 C ATOM 159 C LYS A 500 -7.222 5.397 -1.073 1.00 0.00 C ATOM 160 O LYS A 500 -8.305 5.965 -0.931 1.00 0.00 O ATOM 161 CB LYS A 500 -7.207 3.080 -2.017 1.00 0.00 C ATOM 162 CG LYS A 500 -7.681 2.291 -3.226 1.00 0.00 C ATOM 163 CD LYS A 500 -9.161 2.515 -3.491 1.00 0.00 C ATOM 164 CE LYS A 500 -9.387 3.676 -4.447 1.00 0.00 C ATOM 165 NZ LYS A 500 -10.490 3.397 -5.408 1.00 0.00 N ATOM 0 H LYS A 500 -4.965 3.929 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.609 4.886 -3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.294 2.626 -1.632 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.956 3.007 -1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -7.104 2.585 -4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.496 1.229 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.598 1.608 -3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.674 2.712 -2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -9.621 4.575 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.468 3.877 -4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -10.613 4.212 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -10.256 2.554 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -11.373 3.230 -4.884 1.00 0.00 H new ATOM 179 N CYS A 501 -6.245 5.472 -0.174 1.00 0.00 N ATOM 180 CA CYS A 501 -6.399 6.245 1.054 1.00 0.00 C ATOM 181 C CYS A 501 -5.200 7.161 1.280 1.00 0.00 C ATOM 182 O CYS A 501 -5.360 8.348 1.567 1.00 0.00 O ATOM 183 CB CYS A 501 -6.576 5.311 2.253 1.00 0.00 C ATOM 184 SG CYS A 501 -5.435 3.909 2.276 1.00 0.00 S ATOM 0 H CYS A 501 -5.342 5.009 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.290 6.865 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.445 5.886 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.598 4.933 2.257 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.173 3.543 1.056 1.00 0.00 H new ATOM 189 N GLY A 502 -4.000 6.605 1.151 1.00 0.00 N ATOM 190 CA GLY A 502 -2.794 7.388 1.347 1.00 0.00 C ATOM 191 C GLY A 502 -1.928 6.849 2.468 1.00 0.00 C ATOM 192 O GLY A 502 -1.328 7.616 3.221 1.00 0.00 O ATOM 0 H GLY A 502 -3.841 5.626 0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.218 7.401 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.067 8.420 1.567 1.00 0.00 H new ATOM 196 N GLU A 503 -1.864 5.526 2.579 1.00 0.00 N ATOM 197 CA GLU A 503 -1.066 4.882 3.613 1.00 0.00 C ATOM 198 C GLU A 503 0.398 4.796 3.184 1.00 0.00 C ATOM 199 O GLU A 503 0.702 4.431 2.049 1.00 0.00 O ATOM 200 CB GLU A 503 -1.636 3.487 3.919 1.00 0.00 C ATOM 201 CG GLU A 503 -0.588 2.396 4.081 1.00 0.00 C ATOM 202 CD GLU A 503 0.301 2.610 5.291 1.00 0.00 C ATOM 203 OE1 GLU A 503 0.185 3.675 5.935 1.00 0.00 O ATOM 204 OE2 GLU A 503 1.113 1.712 5.597 1.00 0.00 O ATOM 0 H GLU A 503 -2.357 4.879 1.964 1.00 0.00 H new ATOM 0 HA GLU A 503 -1.111 5.481 4.523 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.227 3.543 4.833 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -2.316 3.203 3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.086 1.430 4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 503 0.030 2.356 3.184 1.00 0.00 H new ATOM 211 N VAL A 504 1.297 5.137 4.099 1.00 0.00 N ATOM 212 CA VAL A 504 2.726 5.101 3.815 1.00 0.00 C ATOM 213 C VAL A 504 3.243 3.666 3.784 1.00 0.00 C ATOM 214 O VAL A 504 3.174 2.949 4.781 1.00 0.00 O ATOM 215 CB VAL A 504 3.529 5.901 4.859 1.00 0.00 C ATOM 216 CG1 VAL A 504 4.995 5.983 4.463 1.00 0.00 C ATOM 217 CG2 VAL A 504 2.939 7.294 5.034 1.00 0.00 C ATOM 0 H VAL A 504 1.062 5.441 5.044 1.00 0.00 H new ATOM 0 HA VAL A 504 2.865 5.557 2.835 1.00 0.00 H new ATOM 0 HB VAL A 504 3.465 5.379 5.814 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.543 6.552 5.214 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.410 4.978 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.084 6.478 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.519 7.844 5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 504 2.970 7.824 4.082 1.00 0.00 H new ATOM 0 HG23 VAL A 504 1.905 7.212 5.370 1.00 0.00 H new ATOM 227 N LEU A 505 3.758 3.255 2.630 1.00 0.00 N ATOM 228 CA LEU A 505 4.285 1.906 2.463 1.00 0.00 C ATOM 229 C LEU A 505 5.801 1.935 2.281 1.00 0.00 C ATOM 230 O LEU A 505 6.334 2.812 1.601 1.00 0.00 O ATOM 231 CB LEU A 505 3.622 1.228 1.263 1.00 0.00 C ATOM 232 CG LEU A 505 2.104 1.405 1.186 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.660 1.630 -0.252 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.393 0.201 1.790 1.00 0.00 C ATOM 0 H LEU A 505 3.822 3.838 1.795 1.00 0.00 H new ATOM 0 HA LEU A 505 4.059 1.334 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 505 4.067 1.622 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.849 0.162 1.294 1.00 0.00 H new ATOM 0 HG LEU A 505 1.832 2.287 1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.577 1.753 -0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.139 2.527 -0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.945 0.771 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.315 0.345 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.672 -0.699 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.683 0.094 2.835 1.00 0.00 H new ATOM 246 N PRO A 506 6.521 0.980 2.895 1.00 0.00 N ATOM 247 CA PRO A 506 7.979 0.912 2.803 1.00 0.00 C ATOM 248 C PRO A 506 8.465 0.263 1.509 1.00 0.00 C ATOM 249 O PRO A 506 9.512 0.631 0.980 1.00 0.00 O ATOM 250 CB PRO A 506 8.358 0.056 4.007 1.00 0.00 C ATOM 251 CG PRO A 506 7.195 -0.854 4.207 1.00 0.00 C ATOM 252 CD PRO A 506 5.973 -0.102 3.738 1.00 0.00 C ATOM 0 HA PRO A 506 8.433 1.903 2.798 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.273 -0.506 3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.536 0.671 4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.323 -1.777 3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.098 -1.134 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.300 -0.747 3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.403 0.296 4.577 1.00 0.00 H new ATOM 260 N ASP A 507 7.705 -0.706 1.004 1.00 0.00 N ATOM 261 CA ASP A 507 8.086 -1.395 -0.228 1.00 0.00 C ATOM 262 C ASP A 507 6.870 -1.976 -0.947 1.00 0.00 C ATOM 263 O ASP A 507 5.753 -1.940 -0.434 1.00 0.00 O ATOM 264 CB ASP A 507 9.090 -2.507 0.078 1.00 0.00 C ATOM 265 CG ASP A 507 8.649 -3.385 1.233 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.821 -2.967 2.397 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.130 -4.491 0.972 1.00 0.00 O ATOM 0 H ASP A 507 6.832 -1.029 1.422 1.00 0.00 H new ATOM 0 HA ASP A 507 8.548 -0.661 -0.888 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.227 -3.123 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.058 -2.064 0.311 1.00 0.00 H new ATOM 272 N ILE A 508 7.108 -2.514 -2.142 1.00 0.00 N ATOM 273 CA ILE A 508 6.046 -3.108 -2.946 1.00 0.00 C ATOM 274 C ILE A 508 5.455 -4.328 -2.254 1.00 0.00 C ATOM 275 O ILE A 508 4.238 -4.512 -2.223 1.00 0.00 O ATOM 276 CB ILE A 508 6.567 -3.502 -4.349 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.440 -3.414 -5.379 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.186 -4.896 -4.349 1.00 0.00 C ATOM 279 CD1 ILE A 508 4.324 -4.407 -5.141 1.00 0.00 C ATOM 0 H ILE A 508 8.031 -2.550 -2.574 1.00 0.00 H new ATOM 0 HA ILE A 508 5.264 -2.358 -3.061 1.00 0.00 H new ATOM 0 HB ILE A 508 7.351 -2.796 -4.623 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.026 -2.406 -5.368 1.00 0.00 H new ATOM 0 HG13 ILE A 508 5.855 -3.577 -6.374 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.540 -5.137 -5.351 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.024 -4.922 -3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.437 -5.627 -4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 508 3.560 -4.287 -5.909 1.00 0.00 H new ATOM 0 HD12 ILE A 508 4.724 -5.420 -5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 508 3.883 -4.230 -4.160 1.00 0.00 H new ATOM 291 N ASP A 509 6.327 -5.155 -1.696 1.00 0.00 N ATOM 292 CA ASP A 509 5.896 -6.358 -0.992 1.00 0.00 C ATOM 293 C ASP A 509 4.946 -5.987 0.137 1.00 0.00 C ATOM 294 O ASP A 509 3.886 -6.592 0.301 1.00 0.00 O ATOM 295 CB ASP A 509 7.104 -7.115 -0.437 1.00 0.00 C ATOM 296 CG ASP A 509 6.951 -8.619 -0.557 1.00 0.00 C ATOM 297 OD1 ASP A 509 5.966 -9.160 -0.011 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.814 -9.255 -1.197 1.00 0.00 O ATOM 0 H ASP A 509 7.337 -5.017 -1.716 1.00 0.00 H new ATOM 0 HA ASP A 509 5.375 -7.007 -1.696 1.00 0.00 H new ATOM 0 HB2 ASP A 509 8.002 -6.801 -0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.245 -6.850 0.611 1.00 0.00 H new ATOM 303 N THR A 510 5.327 -4.969 0.897 1.00 0.00 N ATOM 304 CA THR A 510 4.513 -4.483 1.999 1.00 0.00 C ATOM 305 C THR A 510 3.272 -3.783 1.460 1.00 0.00 C ATOM 306 O THR A 510 2.198 -3.835 2.060 1.00 0.00 O ATOM 307 CB THR A 510 5.327 -3.513 2.855 1.00 0.00 C ATOM 308 OG1 THR A 510 6.132 -2.684 2.036 1.00 0.00 O ATOM 309 CG2 THR A 510 6.241 -4.208 3.842 1.00 0.00 C ATOM 0 H THR A 510 6.202 -4.461 0.767 1.00 0.00 H new ATOM 0 HA THR A 510 4.204 -5.329 2.613 1.00 0.00 H new ATOM 0 HB THR A 510 4.594 -2.930 3.413 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.651 -2.477 1.207 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.789 -3.462 4.417 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.646 -4.823 4.518 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.946 -4.840 3.302 1.00 0.00 H new ATOM 317 N LEU A 511 3.438 -3.129 0.314 1.00 0.00 N ATOM 318 CA LEU A 511 2.351 -2.410 -0.335 1.00 0.00 C ATOM 319 C LEU A 511 1.316 -3.384 -0.892 1.00 0.00 C ATOM 320 O LEU A 511 0.114 -3.126 -0.843 1.00 0.00 O ATOM 321 CB LEU A 511 2.922 -1.513 -1.445 1.00 0.00 C ATOM 322 CG LEU A 511 2.060 -1.357 -2.703 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.823 -0.526 -2.405 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.870 -0.724 -3.824 1.00 0.00 C ATOM 0 H LEU A 511 4.325 -3.084 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 511 1.847 -1.782 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.099 -0.522 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.892 -1.912 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 511 1.737 -2.347 -3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.224 -0.427 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.232 -1.017 -1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.124 0.463 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.245 -0.620 -4.711 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.220 0.259 -3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.726 -1.357 -4.056 1.00 0.00 H new ATOM 336 N GLN A 512 1.796 -4.505 -1.421 1.00 0.00 N ATOM 337 CA GLN A 512 0.917 -5.520 -1.989 1.00 0.00 C ATOM 338 C GLN A 512 -0.054 -6.046 -0.937 1.00 0.00 C ATOM 339 O GLN A 512 -1.232 -6.264 -1.219 1.00 0.00 O ATOM 340 CB GLN A 512 1.741 -6.674 -2.564 1.00 0.00 C ATOM 341 CG GLN A 512 2.052 -6.521 -4.043 1.00 0.00 C ATOM 342 CD GLN A 512 1.064 -7.258 -4.925 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.652 -8.377 -4.617 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.678 -6.633 -6.032 1.00 0.00 N ATOM 0 H GLN A 512 2.789 -4.733 -1.468 1.00 0.00 H new ATOM 0 HA GLN A 512 0.341 -5.060 -2.792 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.677 -6.752 -2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.200 -7.608 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.047 -5.463 -4.304 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.057 -6.893 -4.240 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.045 -5.706 -6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 512 0.015 -7.080 -6.665 1.00 0.00 H new ATOM 353 N ILE A 513 0.448 -6.244 0.277 1.00 0.00 N ATOM 354 CA ILE A 513 -0.376 -6.740 1.372 1.00 0.00 C ATOM 355 C ILE A 513 -1.431 -5.713 1.766 1.00 0.00 C ATOM 356 O ILE A 513 -2.530 -6.069 2.195 1.00 0.00 O ATOM 357 CB ILE A 513 0.476 -7.088 2.609 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.628 -8.017 2.218 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.386 -7.730 3.685 1.00 0.00 C ATOM 360 CD1 ILE A 513 1.170 -9.369 1.714 1.00 0.00 C ATOM 0 H ILE A 513 1.421 -6.069 0.527 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.866 -7.647 1.016 1.00 0.00 H new ATOM 0 HB ILE A 513 0.897 -6.166 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 513 2.227 -7.534 1.446 1.00 0.00 H new ATOM 0 HG13 ILE A 513 2.277 -8.161 3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.231 -7.969 4.551 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.174 -7.038 3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.834 -8.644 3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 513 2.039 -9.974 1.456 1.00 0.00 H new ATOM 0 HD12 ILE A 513 0.596 -9.872 2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 513 0.545 -9.236 0.831 1.00 0.00 H new ATOM 372 N HIS A 514 -1.093 -4.437 1.617 1.00 0.00 N ATOM 373 CA HIS A 514 -2.012 -3.357 1.954 1.00 0.00 C ATOM 374 C HIS A 514 -3.167 -3.296 0.960 1.00 0.00 C ATOM 375 O HIS A 514 -4.334 -3.352 1.346 1.00 0.00 O ATOM 376 CB HIS A 514 -1.273 -2.017 1.981 1.00 0.00 C ATOM 377 CG HIS A 514 -2.158 -0.850 2.291 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.623 -0.554 3.553 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.668 0.104 1.471 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.386 0.545 3.463 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.445 0.983 2.221 1.00 0.00 N ATOM 0 H HIS A 514 -0.188 -4.125 1.265 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.420 -3.557 2.945 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.477 -2.066 2.724 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.797 -1.855 1.014 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.423 -1.078 4.405 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.498 0.171 0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.887 1.011 4.299 1.00 0.00 H new ATOM 389 N VAL A 515 -2.833 -3.183 -0.322 1.00 0.00 N ATOM 390 CA VAL A 515 -3.844 -3.114 -1.369 1.00 0.00 C ATOM 391 C VAL A 515 -4.708 -4.370 -1.382 1.00 0.00 C ATOM 392 O VAL A 515 -5.905 -4.311 -1.664 1.00 0.00 O ATOM 393 CB VAL A 515 -3.205 -2.929 -2.760 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.275 -2.715 -3.819 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.219 -1.769 -2.746 1.00 0.00 C ATOM 0 H VAL A 515 -1.871 -3.137 -0.659 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.468 -2.248 -1.148 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.658 -3.838 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.803 -2.587 -4.793 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.937 -3.581 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.854 -1.824 -3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.778 -1.654 -3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.740 -0.852 -2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.432 -1.970 -2.020 1.00 0.00 H new ATOM 405 N MET A 516 -4.093 -5.507 -1.073 1.00 0.00 N ATOM 406 CA MET A 516 -4.805 -6.779 -1.048 1.00 0.00 C ATOM 407 C MET A 516 -5.940 -6.745 -0.031 1.00 0.00 C ATOM 408 O MET A 516 -6.973 -7.388 -0.217 1.00 0.00 O ATOM 409 CB MET A 516 -3.841 -7.921 -0.717 1.00 0.00 C ATOM 410 CG MET A 516 -4.381 -9.295 -1.076 1.00 0.00 C ATOM 411 SD MET A 516 -3.717 -9.918 -2.633 1.00 0.00 S ATOM 412 CE MET A 516 -5.223 -10.157 -3.573 1.00 0.00 C ATOM 0 H MET A 516 -3.103 -5.573 -0.836 1.00 0.00 H new ATOM 0 HA MET A 516 -5.231 -6.949 -2.037 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.903 -7.759 -1.247 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.613 -7.896 0.349 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.140 -9.996 -0.277 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.468 -9.248 -1.142 1.00 0.00 H new ATOM 0 HE1 MET A 516 -4.977 -10.541 -4.563 1.00 0.00 H new ATOM 0 HE2 MET A 516 -5.865 -10.871 -3.057 1.00 0.00 H new ATOM 0 HE3 MET A 516 -5.745 -9.205 -3.672 1.00 0.00 H new ATOM 422 N ASP A 517 -5.741 -5.990 1.044 1.00 0.00 N ATOM 423 CA ASP A 517 -6.749 -5.870 2.092 1.00 0.00 C ATOM 424 C ASP A 517 -7.522 -4.560 1.963 1.00 0.00 C ATOM 425 O ASP A 517 -8.648 -4.444 2.444 1.00 0.00 O ATOM 426 CB ASP A 517 -6.092 -5.955 3.470 1.00 0.00 C ATOM 427 CG ASP A 517 -6.918 -6.757 4.456 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.912 -6.211 4.980 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.571 -7.930 4.705 1.00 0.00 O ATOM 0 H ASP A 517 -4.891 -5.452 1.213 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.452 -6.695 1.979 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.106 -6.410 3.372 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.942 -4.948 3.860 1.00 0.00 H new ATOM 434 N CYS A 518 -6.910 -3.575 1.309 1.00 0.00 N ATOM 435 CA CYS A 518 -7.546 -2.276 1.119 1.00 0.00 C ATOM 436 C CYS A 518 -8.753 -2.391 0.195 1.00 0.00 C ATOM 437 O CYS A 518 -8.866 -3.341 -0.581 1.00 0.00 O ATOM 438 CB CYS A 518 -6.544 -1.272 0.547 1.00 0.00 C ATOM 439 SG CYS A 518 -6.863 0.440 1.028 1.00 0.00 S ATOM 0 H CYS A 518 -5.977 -3.652 0.903 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.888 -1.922 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.541 -1.549 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.556 -1.341 -0.541 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.780 0.960 1.525 1.00 0.00 H new