USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 507 CYS SG : rot 50:sc= 0.493 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.23 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.612 K(o=-0.95,f=-6!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.06 X(o=-0.95,f=-1.4) USER MOD Single : A 503 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot -50:sc= 0.442 USER MOD Single : A 517 HIS : no HD1:sc= -0.0274 X(o=-0.027,f=-0.37) USER MOD Single : A 521 ASN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 522 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 528 THR OG1 : rot 33:sc= 0.459 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.459 -14.155 -0.396 1.00 0.00 N ATOM 88 CA GLU A 502 5.858 -13.303 0.719 1.00 0.00 C ATOM 89 C GLU A 502 5.041 -12.014 0.737 1.00 0.00 C ATOM 90 O GLU A 502 5.117 -11.204 -0.187 1.00 0.00 O ATOM 91 CB GLU A 502 7.349 -12.974 0.630 1.00 0.00 C ATOM 92 CG GLU A 502 8.245 -14.201 0.641 1.00 0.00 C ATOM 93 CD GLU A 502 7.825 -15.221 1.681 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.883 -15.994 1.406 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.437 -15.247 2.769 1.00 0.00 O ATOM 0 HA GLU A 502 5.668 -13.846 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.534 -12.408 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.621 -12.329 1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.230 -14.666 -0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.273 -13.894 0.833 1.00 0.00 H new ATOM 102 N LYS A 503 4.259 -11.831 1.796 1.00 0.00 N ATOM 103 CA LYS A 503 3.428 -10.642 1.938 1.00 0.00 C ATOM 104 C LYS A 503 3.280 -10.253 3.405 1.00 0.00 C ATOM 105 O LYS A 503 2.238 -10.464 4.026 1.00 0.00 O ATOM 106 CB LYS A 503 2.049 -10.882 1.321 1.00 0.00 C ATOM 107 CG LYS A 503 2.042 -10.825 -0.197 1.00 0.00 C ATOM 108 CD LYS A 503 0.714 -11.293 -0.767 1.00 0.00 C ATOM 109 CE LYS A 503 0.900 -12.016 -2.092 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.379 -12.131 -2.846 1.00 0.00 N ATOM 0 H LYS A 503 4.184 -12.492 2.569 1.00 0.00 H new ATOM 0 HA LYS A 503 3.917 -9.823 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.682 -11.857 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.353 -10.137 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.240 -9.804 -0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.847 -11.447 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.225 -11.957 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.055 -10.436 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.632 -11.481 -2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.304 -13.012 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -0.210 -12.630 -3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.070 -12.663 -2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.752 -11.181 -3.044 1.00 0.00 H new ATOM 124 N PRO A 504 4.346 -9.670 3.974 1.00 0.00 N ATOM 125 CA PRO A 504 4.358 -9.238 5.375 1.00 0.00 C ATOM 126 C PRO A 504 3.448 -8.039 5.619 1.00 0.00 C ATOM 127 O PRO A 504 3.122 -7.717 6.762 1.00 0.00 O ATOM 128 CB PRO A 504 5.821 -8.858 5.616 1.00 0.00 C ATOM 129 CG PRO A 504 6.347 -8.502 4.269 1.00 0.00 C ATOM 130 CD PRO A 504 5.621 -9.388 3.294 1.00 0.00 C ATOM 0 HA PRO A 504 3.990 -10.015 6.045 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.903 -8.019 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.379 -9.687 6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.170 -7.450 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.424 -8.663 4.215 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.465 -8.889 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.178 -10.302 3.090 1.00 0.00 H new ATOM 138 N PHE A 505 3.042 -7.380 4.539 1.00 0.00 N ATOM 139 CA PHE A 505 2.170 -6.216 4.636 1.00 0.00 C ATOM 140 C PHE A 505 0.744 -6.567 4.220 1.00 0.00 C ATOM 141 O PHE A 505 0.309 -6.235 3.117 1.00 0.00 O ATOM 142 CB PHE A 505 2.703 -5.078 3.763 1.00 0.00 C ATOM 143 CG PHE A 505 4.124 -4.702 4.070 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.431 -3.971 5.206 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.153 -5.081 3.223 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.738 -3.623 5.490 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.462 -4.736 3.502 1.00 0.00 C ATOM 148 CZ PHE A 505 6.755 -4.007 4.638 1.00 0.00 C ATOM 0 H PHE A 505 3.303 -7.633 3.586 1.00 0.00 H new ATOM 0 HA PHE A 505 2.156 -5.890 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.631 -5.370 2.715 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.067 -4.202 3.894 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.640 -3.670 5.877 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.930 -5.653 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.964 -3.051 6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.255 -5.036 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.777 -3.738 4.860 1.00 0.00 H new ATOM 158 N ASP A 506 0.024 -7.241 5.109 1.00 0.00 N ATOM 159 CA ASP A 506 -1.353 -7.638 4.835 1.00 0.00 C ATOM 160 C ASP A 506 -2.330 -6.828 5.681 1.00 0.00 C ATOM 161 O ASP A 506 -2.246 -6.820 6.910 1.00 0.00 O ATOM 162 CB ASP A 506 -1.539 -9.131 5.107 1.00 0.00 C ATOM 163 CG ASP A 506 -0.767 -9.599 6.325 1.00 0.00 C ATOM 164 OD1 ASP A 506 0.463 -9.786 6.212 1.00 0.00 O ATOM 165 OD2 ASP A 506 -1.391 -9.777 7.391 1.00 0.00 O ATOM 0 H ASP A 506 0.370 -7.524 6.026 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.560 -7.440 3.783 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.599 -9.342 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.215 -9.699 4.235 1.00 0.00 H new ATOM 170 N CYS A 507 -3.257 -6.146 5.016 1.00 0.00 N ATOM 171 CA CYS A 507 -4.250 -5.332 5.705 1.00 0.00 C ATOM 172 C CYS A 507 -5.005 -6.157 6.743 1.00 0.00 C ATOM 173 O CYS A 507 -5.703 -7.113 6.402 1.00 0.00 O ATOM 174 CB CYS A 507 -5.234 -4.731 4.700 1.00 0.00 C ATOM 175 SG CYS A 507 -6.318 -3.443 5.398 1.00 0.00 S ATOM 0 H CYS A 507 -3.341 -6.141 3.999 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.728 -4.525 6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.673 -4.306 3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.853 -5.530 4.292 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.598 -2.572 6.041 1.00 0.00 H new ATOM 180 N ILE A 508 -4.861 -5.781 8.009 1.00 0.00 N ATOM 181 CA ILE A 508 -5.531 -6.485 9.095 1.00 0.00 C ATOM 182 C ILE A 508 -6.968 -6.003 9.260 1.00 0.00 C ATOM 183 O ILE A 508 -7.763 -6.620 9.969 1.00 0.00 O ATOM 184 CB ILE A 508 -4.784 -6.302 10.430 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.679 -4.816 10.781 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.401 -6.933 10.354 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.261 -4.562 12.212 1.00 0.00 C ATOM 0 H ILE A 508 -4.286 -4.993 8.308 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.533 -7.542 8.831 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.348 -6.803 11.217 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.961 -4.343 10.112 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.643 -4.340 10.602 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.886 -6.795 11.305 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.498 -7.998 10.145 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.827 -6.458 9.558 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.207 -3.488 12.390 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.991 -5.006 12.889 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.283 -5.009 12.390 1.00 0.00 H new ATOM 199 N ASP A 509 -7.294 -4.898 8.599 1.00 0.00 N ATOM 200 CA ASP A 509 -8.637 -4.333 8.669 1.00 0.00 C ATOM 201 C ASP A 509 -9.631 -5.198 7.899 1.00 0.00 C ATOM 202 O ASP A 509 -10.693 -5.550 8.413 1.00 0.00 O ATOM 203 CB ASP A 509 -8.644 -2.908 8.114 1.00 0.00 C ATOM 204 CG ASP A 509 -7.526 -2.059 8.684 1.00 0.00 C ATOM 205 OD1 ASP A 509 -7.040 -2.381 9.789 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.135 -1.073 8.025 1.00 0.00 O ATOM 0 H ASP A 509 -6.647 -4.375 8.009 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.940 -4.307 9.716 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.552 -2.944 7.028 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.602 -2.439 8.337 1.00 0.00 H new ATOM 211 N CYS A 510 -9.280 -5.535 6.663 1.00 0.00 N ATOM 212 CA CYS A 510 -10.140 -6.357 5.820 1.00 0.00 C ATOM 213 C CYS A 510 -9.545 -7.748 5.627 1.00 0.00 C ATOM 214 O CYS A 510 -10.268 -8.740 5.556 1.00 0.00 O ATOM 215 CB CYS A 510 -10.348 -5.686 4.461 1.00 0.00 C ATOM 216 SG CYS A 510 -8.802 -5.297 3.579 1.00 0.00 S ATOM 0 H CYS A 510 -8.405 -5.251 6.222 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.104 -6.460 6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.956 -6.339 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.913 -4.765 4.605 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.011 -4.627 4.364 1.00 0.00 H new ATOM 221 N GLY A 511 -8.219 -7.812 5.543 1.00 0.00 N ATOM 222 CA GLY A 511 -7.548 -9.086 5.360 1.00 0.00 C ATOM 223 C GLY A 511 -6.849 -9.185 4.019 1.00 0.00 C ATOM 224 O GLY A 511 -6.562 -10.282 3.538 1.00 0.00 O ATOM 0 H GLY A 511 -7.598 -7.005 5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.819 -9.227 6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.276 -9.893 5.447 1.00 0.00 H new ATOM 228 N LYS A 512 -6.574 -8.036 3.410 1.00 0.00 N ATOM 229 CA LYS A 512 -5.905 -7.996 2.116 1.00 0.00 C ATOM 230 C LYS A 512 -4.413 -8.279 2.265 1.00 0.00 C ATOM 231 O LYS A 512 -3.905 -8.406 3.379 1.00 0.00 O ATOM 232 CB LYS A 512 -6.111 -6.632 1.453 1.00 0.00 C ATOM 233 CG LYS A 512 -7.289 -6.594 0.494 1.00 0.00 C ATOM 234 CD LYS A 512 -7.019 -5.673 -0.684 1.00 0.00 C ATOM 235 CE LYS A 512 -5.940 -6.236 -1.596 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.520 -6.982 -2.747 1.00 0.00 N ATOM 0 H LYS A 512 -6.805 -7.119 3.793 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.343 -8.770 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.259 -5.879 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.204 -6.359 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.496 -7.600 0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.180 -6.257 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.938 -5.528 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.713 -4.693 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.317 -5.422 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.290 -6.899 -1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.752 -7.350 -3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.094 -7.774 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.120 -6.344 -3.308 1.00 0.00 H new ATOM 250 N ALA A 513 -3.718 -8.376 1.137 1.00 0.00 N ATOM 251 CA ALA A 513 -2.284 -8.641 1.144 1.00 0.00 C ATOM 252 C ALA A 513 -1.540 -7.653 0.252 1.00 0.00 C ATOM 253 O ALA A 513 -2.053 -7.226 -0.782 1.00 0.00 O ATOM 254 CB ALA A 513 -2.009 -10.069 0.698 1.00 0.00 C ATOM 0 H ALA A 513 -4.124 -8.275 0.207 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.921 -8.515 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.935 -10.253 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.502 -10.764 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.393 -10.215 -0.312 1.00 0.00 H new ATOM 260 N PHE A 514 -0.327 -7.294 0.659 1.00 0.00 N ATOM 261 CA PHE A 514 0.488 -6.355 -0.103 1.00 0.00 C ATOM 262 C PHE A 514 1.974 -6.642 0.091 1.00 0.00 C ATOM 263 O PHE A 514 2.402 -7.051 1.170 1.00 0.00 O ATOM 264 CB PHE A 514 0.176 -4.917 0.318 1.00 0.00 C ATOM 265 CG PHE A 514 -1.279 -4.562 0.205 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.145 -4.787 1.263 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.781 -4.003 -0.959 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.484 -4.462 1.161 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.119 -3.675 -1.067 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.972 -3.904 -0.005 1.00 0.00 C ATOM 0 H PHE A 514 0.113 -7.639 1.512 1.00 0.00 H new ATOM 0 HA PHE A 514 0.247 -6.478 -1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.499 -4.771 1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.758 -4.232 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.769 -5.221 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.118 -3.821 -1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.149 -4.644 1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.497 -3.240 -1.980 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.018 -3.647 -0.086 1.00 0.00 H new ATOM 280 N SER A 515 2.755 -6.425 -0.962 1.00 0.00 N ATOM 281 CA SER A 515 4.193 -6.665 -0.910 1.00 0.00 C ATOM 282 C SER A 515 4.958 -5.351 -0.790 1.00 0.00 C ATOM 283 O SER A 515 6.090 -5.234 -1.262 1.00 0.00 O ATOM 284 CB SER A 515 4.650 -7.423 -2.157 1.00 0.00 C ATOM 285 OG SER A 515 5.981 -7.888 -2.012 1.00 0.00 O ATOM 0 H SER A 515 2.417 -6.083 -1.862 1.00 0.00 H new ATOM 0 HA SER A 515 4.404 -7.270 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.984 -8.267 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.582 -6.771 -3.028 1.00 0.00 H new ATOM 0 HG SER A 515 6.554 -7.152 -1.711 1.00 0.00 H new ATOM 291 N ASP A 516 4.333 -4.365 -0.157 1.00 0.00 N ATOM 292 CA ASP A 516 4.955 -3.058 0.026 1.00 0.00 C ATOM 293 C ASP A 516 4.195 -2.236 1.062 1.00 0.00 C ATOM 294 O ASP A 516 2.969 -2.128 1.007 1.00 0.00 O ATOM 295 CB ASP A 516 5.008 -2.304 -1.303 1.00 0.00 C ATOM 296 CG ASP A 516 6.296 -2.560 -2.062 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.378 -2.448 -1.450 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.220 -2.872 -3.269 1.00 0.00 O ATOM 0 H ASP A 516 3.396 -4.445 0.238 1.00 0.00 H new ATOM 0 HA ASP A 516 5.972 -3.214 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.160 -2.601 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.906 -1.235 -1.116 1.00 0.00 H new ATOM 303 N HIS A 517 4.930 -1.658 2.007 1.00 0.00 N ATOM 304 CA HIS A 517 4.326 -0.845 3.056 1.00 0.00 C ATOM 305 C HIS A 517 3.412 0.222 2.459 1.00 0.00 C ATOM 306 O HIS A 517 2.231 0.301 2.797 1.00 0.00 O ATOM 307 CB HIS A 517 5.410 -0.185 3.908 1.00 0.00 C ATOM 308 CG HIS A 517 4.950 1.057 4.607 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.426 2.314 4.300 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.049 1.230 5.603 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.840 3.206 5.078 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.999 2.575 5.877 1.00 0.00 N ATOM 0 H HIS A 517 5.945 -1.738 2.068 1.00 0.00 H new ATOM 0 HA HIS A 517 3.726 -1.500 3.688 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.762 -0.901 4.651 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.261 0.060 3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.477 0.455 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.018 4.271 5.063 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.408 3.015 6.583 1.00 0.00 H new ATOM 320 N ILE A 518 3.968 1.039 1.571 1.00 0.00 N ATOM 321 CA ILE A 518 3.203 2.100 0.927 1.00 0.00 C ATOM 322 C ILE A 518 1.910 1.559 0.326 1.00 0.00 C ATOM 323 O ILE A 518 0.843 2.150 0.487 1.00 0.00 O ATOM 324 CB ILE A 518 4.020 2.791 -0.181 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.300 3.395 0.401 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.185 3.863 -0.865 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.048 4.384 1.517 1.00 0.00 C ATOM 0 H ILE A 518 4.945 0.987 1.281 1.00 0.00 H new ATOM 0 HA ILE A 518 2.964 2.830 1.701 1.00 0.00 H new ATOM 0 HB ILE A 518 4.298 2.045 -0.926 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.934 2.591 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.853 3.892 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.776 4.342 -1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.300 3.407 -1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.879 4.609 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.999 4.772 1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.440 5.208 1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.523 3.887 2.332 1.00 0.00 H new ATOM 339 N GLY A 519 2.013 0.428 -0.366 1.00 0.00 N ATOM 340 CA GLY A 519 0.844 -0.175 -0.979 1.00 0.00 C ATOM 341 C GLY A 519 -0.231 -0.515 0.034 1.00 0.00 C ATOM 342 O GLY A 519 -1.423 -0.365 -0.240 1.00 0.00 O ATOM 0 H GLY A 519 2.885 -0.081 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.435 0.508 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.141 -1.081 -1.507 1.00 0.00 H new ATOM 346 N LEU A 520 0.188 -0.976 1.208 1.00 0.00 N ATOM 347 CA LEU A 520 -0.749 -1.340 2.265 1.00 0.00 C ATOM 348 C LEU A 520 -1.383 -0.098 2.882 1.00 0.00 C ATOM 349 O LEU A 520 -2.605 0.044 2.900 1.00 0.00 O ATOM 350 CB LEU A 520 -0.036 -2.154 3.347 1.00 0.00 C ATOM 351 CG LEU A 520 -0.764 -2.274 4.686 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.160 -2.845 4.485 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.033 -3.138 5.651 1.00 0.00 C ATOM 0 H LEU A 520 1.170 -1.106 1.451 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.539 -1.947 1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.140 -3.158 2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.941 -1.705 3.526 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.859 -1.277 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.663 -2.923 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.731 -2.187 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.087 -3.834 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.500 -3.212 6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.160 -4.134 5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.011 -2.688 5.820 1.00 0.00 H new ATOM 365 N ASN A 521 -0.543 0.801 3.386 1.00 0.00 N ATOM 366 CA ASN A 521 -1.022 2.033 4.003 1.00 0.00 C ATOM 367 C ASN A 521 -1.956 2.786 3.060 1.00 0.00 C ATOM 368 O ASN A 521 -3.017 3.257 3.469 1.00 0.00 O ATOM 369 CB ASN A 521 0.158 2.926 4.390 1.00 0.00 C ATOM 370 CG ASN A 521 -0.113 3.731 5.646 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.049 3.208 6.758 1.00 0.00 O ATOM 372 ND2 ASN A 521 -0.419 5.012 5.473 1.00 0.00 N ATOM 0 H ASN A 521 0.472 0.699 3.379 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.578 1.768 4.902 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.043 2.308 4.542 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.381 3.606 3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.612 5.604 6.281 1.00 0.00 H new ATOM 0 HD22 ASN A 521 -0.461 5.404 4.532 1.00 0.00 H new ATOM 379 N GLN A 522 -1.554 2.893 1.798 1.00 0.00 N ATOM 380 CA GLN A 522 -2.355 3.589 0.798 1.00 0.00 C ATOM 381 C GLN A 522 -3.726 2.936 0.649 1.00 0.00 C ATOM 382 O GLN A 522 -4.692 3.582 0.242 1.00 0.00 O ATOM 383 CB GLN A 522 -1.632 3.597 -0.550 1.00 0.00 C ATOM 384 CG GLN A 522 -0.660 4.755 -0.711 1.00 0.00 C ATOM 385 CD GLN A 522 -0.662 5.328 -2.115 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.689 4.589 -3.099 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.635 6.652 -2.214 1.00 0.00 N ATOM 0 H GLN A 522 -0.679 2.507 1.444 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.496 4.617 1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.090 2.659 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.372 3.640 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.917 5.541 -0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.346 4.417 -0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.613 7.226 -1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.636 7.095 -3.133 1.00 0.00 H new ATOM 396 N HIS A 523 -3.803 1.651 0.980 1.00 0.00 N ATOM 397 CA HIS A 523 -5.056 0.910 0.883 1.00 0.00 C ATOM 398 C HIS A 523 -5.886 1.079 2.152 1.00 0.00 C ATOM 399 O HIS A 523 -7.116 1.071 2.106 1.00 0.00 O ATOM 400 CB HIS A 523 -4.778 -0.573 0.635 1.00 0.00 C ATOM 401 CG HIS A 523 -5.933 -1.463 0.975 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.933 -1.774 0.078 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.243 -2.112 2.122 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.809 -2.575 0.659 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.413 -2.796 1.900 1.00 0.00 N ATOM 0 H HIS A 523 -3.013 1.101 1.318 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.623 1.311 0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.517 -0.715 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.911 -0.875 1.223 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.676 -2.095 3.041 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.698 -2.980 0.198 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.897 -3.380 2.582 1.00 0.00 H new ATOM 413 N ARG A 524 -5.205 1.230 3.283 1.00 0.00 N ATOM 414 CA ARG A 524 -5.880 1.398 4.565 1.00 0.00 C ATOM 415 C ARG A 524 -6.670 2.703 4.596 1.00 0.00 C ATOM 416 O ARG A 524 -7.518 2.907 5.465 1.00 0.00 O ATOM 417 CB ARG A 524 -4.864 1.378 5.707 1.00 0.00 C ATOM 418 CG ARG A 524 -4.517 -0.021 6.190 1.00 0.00 C ATOM 419 CD ARG A 524 -3.137 -0.065 6.827 1.00 0.00 C ATOM 420 NE ARG A 524 -3.075 0.726 8.052 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.938 1.062 8.653 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.776 0.678 8.143 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.963 1.785 9.766 1.00 0.00 N ATOM 0 H ARG A 524 -4.187 1.240 3.338 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.576 0.569 4.692 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.952 1.877 5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.259 1.954 6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.263 -0.353 6.912 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.554 -0.716 5.351 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.873 -1.099 7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.398 0.307 6.117 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.952 1.038 8.470 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.753 0.123 7.287 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.095 0.937 8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.855 2.083 10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.090 2.042 10.227 1.00 0.00 H new ATOM 437 N ARG A 525 -6.386 3.584 3.642 1.00 0.00 N ATOM 438 CA ARG A 525 -7.068 4.870 3.561 1.00 0.00 C ATOM 439 C ARG A 525 -8.581 4.680 3.513 1.00 0.00 C ATOM 440 O ARG A 525 -9.340 5.560 3.922 1.00 0.00 O ATOM 441 CB ARG A 525 -6.600 5.643 2.327 1.00 0.00 C ATOM 442 CG ARG A 525 -5.103 5.904 2.303 1.00 0.00 C ATOM 443 CD ARG A 525 -4.738 6.958 1.269 1.00 0.00 C ATOM 444 NE ARG A 525 -5.087 8.304 1.713 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.899 9.393 0.975 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.368 9.294 -0.236 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.242 10.584 1.448 1.00 0.00 N ATOM 0 H ARG A 525 -5.688 3.430 2.914 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.819 5.442 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.877 5.085 1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.127 6.596 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.774 6.231 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.574 4.977 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.668 6.910 1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.252 6.741 0.333 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.498 8.415 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.103 8.380 -0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.225 10.132 -0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.651 10.665 2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.097 11.419 0.881 1.00 0.00 H new ATOM 461 N ILE A 526 -9.012 3.528 3.010 1.00 0.00 N ATOM 462 CA ILE A 526 -10.434 3.224 2.909 1.00 0.00 C ATOM 463 C ILE A 526 -11.035 2.941 4.281 1.00 0.00 C ATOM 464 O ILE A 526 -12.221 3.178 4.512 1.00 0.00 O ATOM 465 CB ILE A 526 -10.686 2.013 1.991 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.245 0.721 2.682 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.955 2.189 0.668 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.381 -0.507 1.810 1.00 0.00 C ATOM 0 H ILE A 526 -8.397 2.790 2.666 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.915 4.103 2.479 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.755 1.947 1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.205 0.822 2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.837 0.582 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.143 1.325 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.313 3.091 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.884 2.277 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.050 -1.385 2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.424 -0.633 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.767 -0.389 0.917 1.00 0.00 H new ATOM 480 N HIS A 527 -10.208 2.435 5.191 1.00 0.00 N ATOM 481 CA HIS A 527 -10.657 2.122 6.543 1.00 0.00 C ATOM 482 C HIS A 527 -10.434 3.308 7.477 1.00 0.00 C ATOM 483 O HIS A 527 -11.308 3.661 8.269 1.00 0.00 O ATOM 484 CB HIS A 527 -9.921 0.893 7.075 1.00 0.00 C ATOM 485 CG HIS A 527 -9.922 -0.264 6.124 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.074 -0.902 5.716 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.901 -0.897 5.499 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.762 -1.878 4.882 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.449 -1.896 4.733 1.00 0.00 N ATOM 0 H HIS A 527 -9.224 2.233 5.016 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.725 1.908 6.505 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.890 1.166 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.381 0.582 8.013 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.851 -0.660 5.587 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.461 -2.547 4.403 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.928 -2.546 4.145 1.00 0.00 H new ATOM 497 N THR A 528 -9.257 3.918 7.380 1.00 0.00 N ATOM 498 CA THR A 528 -8.918 5.062 8.218 1.00 0.00 C ATOM 499 C THR A 528 -9.826 6.250 7.920 1.00 0.00 C ATOM 500 O THR A 528 -9.863 6.748 6.796 1.00 0.00 O ATOM 501 CB THR A 528 -7.451 5.489 8.019 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.277 6.052 6.714 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.514 4.303 8.194 1.00 0.00 C ATOM 0 H THR A 528 -8.522 3.639 6.730 1.00 0.00 H new ATOM 0 HA THR A 528 -9.061 4.749 9.252 1.00 0.00 H new ATOM 0 HB THR A 528 -7.208 6.238 8.773 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.096 6.518 6.447 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.484 4.629 8.049 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.627 3.895 9.198 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.758 3.535 7.460 1.00 0.00 H new