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 6:sc= 1.04 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.24 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.565 K(o=-0.58,f=-6!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.29 X(o=-0.58,f=-1) 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 -51:sc= 0.744 USER MOD Single : A 517 HIS : no HD1:sc= -0.015 X(o=-0.015,f=-0.33) USER MOD Single : A 521 ASN : amide:sc= -0.157 K(o=-0.16,f=-2.2!) USER MOD Single : A 522 GLN : amide:sc= -0.054 X(o=-0.054,f=-0.53) USER MOD Single : A 528 THR OG1 : rot 52:sc= 0.699 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.237 -13.594 -0.721 1.00 0.00 N ATOM 88 CA GLU A 502 5.888 -13.255 0.654 1.00 0.00 C ATOM 89 C GLU A 502 5.105 -11.947 0.710 1.00 0.00 C ATOM 90 O GLU A 502 5.341 -11.034 -0.082 1.00 0.00 O ATOM 91 CB GLU A 502 7.151 -13.143 1.511 1.00 0.00 C ATOM 92 CG GLU A 502 7.897 -14.457 1.670 1.00 0.00 C ATOM 93 CD GLU A 502 7.174 -15.432 2.578 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.629 -14.990 3.611 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.153 -16.639 2.256 1.00 0.00 O ATOM 0 HA GLU A 502 5.258 -14.052 1.049 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.819 -12.407 1.064 1.00 0.00 H new ATOM 0 HB3 GLU A 502 6.878 -12.768 2.497 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.035 -14.913 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 502 8.891 -14.260 2.072 1.00 0.00 H new ATOM 102 N LYS A 503 4.171 -11.863 1.651 1.00 0.00 N ATOM 103 CA LYS A 503 3.352 -10.667 1.813 1.00 0.00 C ATOM 104 C LYS A 503 3.213 -10.298 3.286 1.00 0.00 C ATOM 105 O LYS A 503 2.170 -10.507 3.907 1.00 0.00 O ATOM 106 CB LYS A 503 1.968 -10.885 1.197 1.00 0.00 C ATOM 107 CG LYS A 503 1.876 -10.460 -0.258 1.00 0.00 C ATOM 108 CD LYS A 503 0.764 -11.197 -0.985 1.00 0.00 C ATOM 109 CE LYS A 503 1.261 -12.502 -1.587 1.00 0.00 C ATOM 110 NZ LYS A 503 1.843 -12.301 -2.943 1.00 0.00 N ATOM 0 H LYS A 503 3.962 -12.610 2.314 1.00 0.00 H new ATOM 0 HA LYS A 503 3.847 -9.845 1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.707 -11.940 1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.230 -10.330 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 503 1.699 -9.386 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.827 -10.652 -0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 503 -0.052 -11.402 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.360 -10.562 -1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 503 2.012 -12.942 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 503 0.436 -13.212 -1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 2.170 -13.214 -3.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 1.119 -11.905 -3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 2.647 -11.644 -2.882 1.00 0.00 H new ATOM 124 N PRO A 504 4.286 -9.736 3.861 1.00 0.00 N ATOM 125 CA PRO A 504 4.307 -9.324 5.268 1.00 0.00 C ATOM 126 C PRO A 504 3.411 -8.119 5.532 1.00 0.00 C ATOM 127 O PRO A 504 3.089 -7.812 6.680 1.00 0.00 O ATOM 128 CB PRO A 504 5.774 -8.964 5.511 1.00 0.00 C ATOM 129 CG PRO A 504 6.301 -8.595 4.167 1.00 0.00 C ATOM 130 CD PRO A 504 5.562 -9.458 3.181 1.00 0.00 C ATOM 0 HA PRO A 504 3.932 -10.107 5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.867 -8.136 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.323 -9.805 5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.136 -7.538 3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.376 -8.768 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.408 -8.943 2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.108 -10.375 2.961 1.00 0.00 H new ATOM 138 N PHE A 505 3.012 -7.438 4.463 1.00 0.00 N ATOM 139 CA PHE A 505 2.154 -6.265 4.580 1.00 0.00 C ATOM 140 C PHE A 505 0.718 -6.600 4.186 1.00 0.00 C ATOM 141 O PHE A 505 0.266 -6.254 3.095 1.00 0.00 O ATOM 142 CB PHE A 505 2.684 -5.130 3.701 1.00 0.00 C ATOM 143 CG PHE A 505 4.098 -4.736 4.019 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.382 -3.958 5.130 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.144 -5.144 3.207 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.682 -3.594 5.425 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.446 -4.784 3.498 1.00 0.00 C ATOM 148 CZ PHE A 505 6.715 -4.007 4.607 1.00 0.00 C ATOM 0 H PHE A 505 3.269 -7.678 3.506 1.00 0.00 H new ATOM 0 HA PHE A 505 2.161 -5.943 5.621 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.626 -5.433 2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.038 -4.260 3.817 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.578 -3.632 5.773 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.939 -5.750 2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.890 -2.987 6.294 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.253 -5.110 2.858 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.732 -3.723 4.834 1.00 0.00 H new ATOM 158 N ASP A 506 0.008 -7.276 5.082 1.00 0.00 N ATOM 159 CA ASP A 506 -1.377 -7.658 4.830 1.00 0.00 C ATOM 160 C ASP A 506 -2.332 -6.841 5.695 1.00 0.00 C ATOM 161 O ASP A 506 -2.225 -6.836 6.921 1.00 0.00 O ATOM 162 CB ASP A 506 -1.574 -9.150 5.100 1.00 0.00 C ATOM 163 CG ASP A 506 -0.791 -9.629 6.307 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.266 -9.420 7.442 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.298 -10.211 6.116 1.00 0.00 O ATOM 0 H ASP A 506 0.368 -7.571 5.990 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.600 -7.454 3.783 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.634 -9.351 5.255 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.267 -9.719 4.222 1.00 0.00 H new ATOM 170 N CYS A 507 -3.265 -6.152 5.048 1.00 0.00 N ATOM 171 CA CYS A 507 -4.239 -5.330 5.756 1.00 0.00 C ATOM 172 C CYS A 507 -4.991 -6.154 6.798 1.00 0.00 C ATOM 173 O CYS A 507 -5.701 -7.101 6.459 1.00 0.00 O ATOM 174 CB CYS A 507 -5.229 -4.710 4.769 1.00 0.00 C ATOM 175 SG CYS A 507 -6.279 -3.407 5.488 1.00 0.00 S ATOM 0 H CYS A 507 -3.367 -6.146 4.033 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.700 -4.533 6.268 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.674 -4.292 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.868 -5.497 4.369 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.887 -3.154 6.701 1.00 0.00 H new ATOM 180 N ILE A 508 -4.829 -5.786 8.064 1.00 0.00 N ATOM 181 CA ILE A 508 -5.493 -6.490 9.154 1.00 0.00 C ATOM 182 C ILE A 508 -6.923 -5.994 9.338 1.00 0.00 C ATOM 183 O ILE A 508 -7.717 -6.607 10.052 1.00 0.00 O ATOM 184 CB ILE A 508 -4.729 -6.322 10.481 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.556 -4.838 10.810 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.377 -7.015 10.405 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.277 -4.573 12.273 1.00 0.00 C ATOM 0 H ILE A 508 -4.244 -5.005 8.360 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.509 -7.546 8.884 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.309 -6.786 11.279 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.738 -4.435 10.213 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.459 -4.301 10.517 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.849 -6.887 11.350 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.523 -8.078 10.212 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.789 -6.577 9.599 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.166 -3.501 12.434 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -5.106 -4.946 12.875 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.358 -5.081 12.566 1.00 0.00 H new ATOM 199 N ASP A 509 -7.246 -4.882 8.687 1.00 0.00 N ATOM 200 CA ASP A 509 -8.582 -4.305 8.775 1.00 0.00 C ATOM 201 C ASP A 509 -9.593 -5.153 8.008 1.00 0.00 C ATOM 202 O ASP A 509 -10.654 -5.496 8.529 1.00 0.00 O ATOM 203 CB ASP A 509 -8.581 -2.875 8.232 1.00 0.00 C ATOM 204 CG ASP A 509 -7.455 -2.039 8.808 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.286 -2.289 8.448 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.744 -1.134 9.620 1.00 0.00 O ATOM 0 H ASP A 509 -6.601 -4.362 8.092 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.873 -4.286 9.825 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.491 -2.902 7.146 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.536 -2.401 8.461 1.00 0.00 H new ATOM 211 N CYS A 510 -9.256 -5.486 6.766 1.00 0.00 N ATOM 212 CA CYS A 510 -10.133 -6.291 5.926 1.00 0.00 C ATOM 213 C CYS A 510 -9.555 -7.688 5.718 1.00 0.00 C ATOM 214 O CYS A 510 -10.290 -8.672 5.650 1.00 0.00 O ATOM 215 CB CYS A 510 -10.345 -5.609 4.573 1.00 0.00 C ATOM 216 SG CYS A 510 -8.802 -5.223 3.685 1.00 0.00 S ATOM 0 H CYS A 510 -8.381 -5.210 6.320 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.094 -6.386 6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.961 -6.253 3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.904 -4.686 4.727 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.001 -4.567 4.471 1.00 0.00 H new ATOM 221 N GLY A 511 -8.231 -7.766 5.619 1.00 0.00 N ATOM 222 CA GLY A 511 -7.576 -9.046 5.420 1.00 0.00 C ATOM 223 C GLY A 511 -6.894 -9.145 4.070 1.00 0.00 C ATOM 224 O GLY A 511 -6.623 -10.242 3.582 1.00 0.00 O ATOM 0 H GLY A 511 -7.601 -6.966 5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.839 -9.200 6.208 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.312 -9.845 5.511 1.00 0.00 H new ATOM 228 N LYS A 512 -6.616 -7.995 3.464 1.00 0.00 N ATOM 229 CA LYS A 512 -5.962 -7.955 2.162 1.00 0.00 C ATOM 230 C LYS A 512 -4.473 -8.261 2.291 1.00 0.00 C ATOM 231 O LYS A 512 -3.955 -8.414 3.397 1.00 0.00 O ATOM 232 CB LYS A 512 -6.157 -6.584 1.512 1.00 0.00 C ATOM 233 CG LYS A 512 -7.348 -6.520 0.571 1.00 0.00 C ATOM 234 CD LYS A 512 -7.082 -5.593 -0.603 1.00 0.00 C ATOM 235 CE LYS A 512 -6.024 -6.163 -1.536 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.631 -6.875 -2.694 1.00 0.00 N ATOM 0 H LYS A 512 -6.834 -7.078 3.855 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.418 -8.718 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.282 -5.835 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.254 -6.321 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.575 -7.520 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.226 -6.175 1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -8.007 -5.431 -1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.757 -4.621 -0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.387 -5.356 -1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.384 -6.850 -0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.877 -7.249 -3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.218 -7.661 -2.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.222 -6.214 -3.237 1.00 0.00 H new ATOM 250 N ALA A 513 -3.790 -8.348 1.155 1.00 0.00 N ATOM 251 CA ALA A 513 -2.360 -8.631 1.142 1.00 0.00 C ATOM 252 C ALA A 513 -1.614 -7.652 0.243 1.00 0.00 C ATOM 253 O ALA A 513 -2.130 -7.225 -0.791 1.00 0.00 O ATOM 254 CB ALA A 513 -2.110 -10.062 0.690 1.00 0.00 C ATOM 0 H ALA A 513 -4.204 -8.226 0.231 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.982 -8.511 2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.038 -10.260 0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.603 -10.751 1.375 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.509 -10.201 -0.315 1.00 0.00 H new ATOM 260 N PHE A 514 -0.397 -7.298 0.642 1.00 0.00 N ATOM 261 CA PHE A 514 0.420 -6.366 -0.127 1.00 0.00 C ATOM 262 C PHE A 514 1.904 -6.675 0.045 1.00 0.00 C ATOM 263 O PHE A 514 2.341 -7.100 1.114 1.00 0.00 O ATOM 264 CB PHE A 514 0.133 -4.927 0.304 1.00 0.00 C ATOM 265 CG PHE A 514 -1.320 -4.554 0.220 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.171 -4.787 1.288 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.834 -3.971 -0.927 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.509 -4.445 1.214 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.170 -3.626 -1.006 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.009 -3.865 0.065 1.00 0.00 C ATOM 0 H PHE A 514 0.046 -7.643 1.494 1.00 0.00 H new ATOM 0 HA PHE A 514 0.163 -6.480 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.477 -4.788 1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.711 -4.247 -0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.785 -5.241 2.189 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.183 -3.784 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.162 -4.631 2.054 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.558 -3.170 -1.905 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.054 -3.599 0.004 1.00 0.00 H new ATOM 280 N SER A 515 2.674 -6.458 -1.017 1.00 0.00 N ATOM 281 CA SER A 515 4.109 -6.716 -0.985 1.00 0.00 C ATOM 282 C SER A 515 4.893 -5.414 -0.849 1.00 0.00 C ATOM 283 O SER A 515 6.024 -5.305 -1.323 1.00 0.00 O ATOM 284 CB SER A 515 4.543 -7.455 -2.253 1.00 0.00 C ATOM 285 OG SER A 515 5.902 -7.848 -2.174 1.00 0.00 O ATOM 0 H SER A 515 2.328 -6.105 -1.909 1.00 0.00 H new ATOM 0 HA SER A 515 4.322 -7.340 -0.117 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.915 -8.334 -2.399 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.397 -6.812 -3.121 1.00 0.00 H new ATOM 0 HG SER A 515 6.452 -7.076 -1.924 1.00 0.00 H new ATOM 291 N ASP A 516 4.283 -4.429 -0.198 1.00 0.00 N ATOM 292 CA ASP A 516 4.922 -3.134 0.003 1.00 0.00 C ATOM 293 C ASP A 516 4.180 -2.320 1.058 1.00 0.00 C ATOM 294 O ASP A 516 2.955 -2.205 1.020 1.00 0.00 O ATOM 295 CB ASP A 516 4.975 -2.358 -1.314 1.00 0.00 C ATOM 296 CG ASP A 516 6.251 -2.622 -2.091 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.325 -2.177 -1.635 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.175 -3.272 -3.154 1.00 0.00 O ATOM 0 H ASP A 516 3.347 -4.503 0.199 1.00 0.00 H new ATOM 0 HA ASP A 516 5.939 -3.309 0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.116 -2.631 -1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.893 -1.291 -1.107 1.00 0.00 H new ATOM 303 N HIS A 517 4.931 -1.757 1.999 1.00 0.00 N ATOM 304 CA HIS A 517 4.344 -0.953 3.066 1.00 0.00 C ATOM 305 C HIS A 517 3.429 0.125 2.493 1.00 0.00 C ATOM 306 O HIS A 517 2.251 0.202 2.843 1.00 0.00 O ATOM 307 CB HIS A 517 5.443 -0.308 3.911 1.00 0.00 C ATOM 308 CG HIS A 517 4.996 0.923 4.637 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.475 2.183 4.347 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.107 1.082 5.645 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.901 3.064 5.147 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.066 2.422 5.944 1.00 0.00 N ATOM 0 H HIS A 517 5.946 -1.842 2.045 1.00 0.00 H new ATOM 0 HA HIS A 517 3.749 -1.612 3.698 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.806 -1.036 4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.284 -0.054 3.266 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.536 0.301 6.125 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.084 4.128 5.149 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.485 2.851 6.664 1.00 0.00 H new ATOM 320 N ILE A 518 3.978 0.954 1.612 1.00 0.00 N ATOM 321 CA ILE A 518 3.210 2.027 0.992 1.00 0.00 C ATOM 322 C ILE A 518 1.911 1.498 0.394 1.00 0.00 C ATOM 323 O ILE A 518 0.842 2.069 0.604 1.00 0.00 O ATOM 324 CB ILE A 518 4.020 2.732 -0.112 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.303 3.330 0.469 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.179 3.812 -0.777 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.057 4.304 1.600 1.00 0.00 C ATOM 0 H ILE A 518 4.951 0.904 1.311 1.00 0.00 H new ATOM 0 HA ILE A 518 2.979 2.746 1.778 1.00 0.00 H new ATOM 0 HB ILE A 518 4.295 1.996 -0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.941 2.522 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.850 3.838 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.765 4.302 -1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.292 3.361 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.878 4.549 -0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 518 6.010 4.688 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.445 5.132 1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.538 3.795 2.412 1.00 0.00 H new ATOM 339 N GLY A 519 2.011 0.401 -0.350 1.00 0.00 N ATOM 340 CA GLY A 519 0.837 -0.189 -0.965 1.00 0.00 C ATOM 341 C GLY A 519 -0.234 -0.540 0.049 1.00 0.00 C ATOM 342 O GLY A 519 -1.428 -0.426 -0.233 1.00 0.00 O ATOM 0 H GLY A 519 2.885 -0.090 -0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.426 0.506 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.128 -1.088 -1.508 1.00 0.00 H new ATOM 346 N LEU A 520 0.192 -0.970 1.231 1.00 0.00 N ATOM 347 CA LEU A 520 -0.739 -1.342 2.291 1.00 0.00 C ATOM 348 C LEU A 520 -1.357 -0.103 2.932 1.00 0.00 C ATOM 349 O LEU A 520 -2.578 0.034 2.989 1.00 0.00 O ATOM 350 CB LEU A 520 -0.025 -2.178 3.354 1.00 0.00 C ATOM 351 CG LEU A 520 -0.735 -2.295 4.704 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.139 -2.850 4.522 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.068 -3.171 5.654 1.00 0.00 C ATOM 0 H LEU A 520 1.176 -1.070 1.480 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.538 -1.936 1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.126 -3.182 2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.963 -1.749 3.522 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.814 -1.299 5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.629 -2.926 5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.713 -2.184 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.083 -3.838 4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.452 -3.243 6.609 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.179 -4.167 5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.053 -2.731 5.809 1.00 0.00 H new ATOM 365 N ASN A 521 -0.504 0.797 3.410 1.00 0.00 N ATOM 366 CA ASN A 521 -0.967 2.026 4.045 1.00 0.00 C ATOM 367 C ASN A 521 -1.915 2.790 3.127 1.00 0.00 C ATOM 368 O ASN A 521 -2.983 3.232 3.550 1.00 0.00 O ATOM 369 CB ASN A 521 0.224 2.912 4.417 1.00 0.00 C ATOM 370 CG ASN A 521 -0.048 3.761 5.644 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.000 3.515 6.384 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.790 4.768 5.863 1.00 0.00 N ATOM 0 H ASN A 521 0.510 0.699 3.370 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.508 1.755 4.952 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.097 2.285 4.599 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.467 3.561 3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.658 5.375 6.672 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.566 4.934 5.222 1.00 0.00 H new ATOM 379 N GLN A 522 -1.518 2.939 1.867 1.00 0.00 N ATOM 380 CA GLN A 522 -2.333 3.650 0.889 1.00 0.00 C ATOM 381 C GLN A 522 -3.706 3.000 0.750 1.00 0.00 C ATOM 382 O GLN A 522 -4.674 3.649 0.352 1.00 0.00 O ATOM 383 CB GLN A 522 -1.629 3.677 -0.469 1.00 0.00 C ATOM 384 CG GLN A 522 -0.764 4.910 -0.681 1.00 0.00 C ATOM 385 CD GLN A 522 -1.532 6.063 -1.295 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.308 5.878 -2.233 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.321 7.263 -0.767 1.00 0.00 N ATOM 0 H GLN A 522 -0.638 2.577 1.500 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.469 4.673 1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.008 2.787 -0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.379 3.629 -1.259 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.346 5.225 0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.076 4.653 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.669 7.371 0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.811 8.077 -1.138 1.00 0.00 H new ATOM 396 N HIS A 523 -3.783 1.714 1.079 1.00 0.00 N ATOM 397 CA HIS A 523 -5.038 0.977 0.991 1.00 0.00 C ATOM 398 C HIS A 523 -5.856 1.142 2.268 1.00 0.00 C ATOM 399 O HIS A 523 -7.087 1.152 2.232 1.00 0.00 O ATOM 400 CB HIS A 523 -4.766 -0.506 0.734 1.00 0.00 C ATOM 401 CG HIS A 523 -5.921 -1.395 1.077 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.935 -1.687 0.190 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.218 -2.060 2.218 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.808 -2.491 0.771 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.395 -2.733 2.002 1.00 0.00 N ATOM 0 H HIS A 523 -2.991 1.162 1.409 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.612 1.383 0.158 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.512 -0.643 -0.317 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.896 -0.813 1.315 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.637 -2.061 3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.706 -2.883 0.317 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.873 -3.324 2.682 1.00 0.00 H new ATOM 413 N ARG A 524 -5.165 1.270 3.396 1.00 0.00 N ATOM 414 CA ARG A 524 -5.827 1.432 4.684 1.00 0.00 C ATOM 415 C ARG A 524 -6.615 2.738 4.730 1.00 0.00 C ATOM 416 O ARG A 524 -7.462 2.933 5.601 1.00 0.00 O ATOM 417 CB ARG A 524 -4.799 1.404 5.817 1.00 0.00 C ATOM 418 CG ARG A 524 -4.471 0.003 6.307 1.00 0.00 C ATOM 419 CD ARG A 524 -3.078 -0.062 6.913 1.00 0.00 C ATOM 420 NE ARG A 524 -2.951 0.796 8.088 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.808 0.990 8.736 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.699 0.390 8.326 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.772 1.786 9.797 1.00 0.00 N ATOM 0 H ARG A 524 -4.146 1.265 3.444 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.523 0.603 4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.882 1.885 5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.176 1.993 6.653 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.207 -0.306 7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.541 -0.700 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.851 -1.092 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.343 0.236 6.165 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.786 1.272 8.430 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.722 -0.223 7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.177 0.541 8.826 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.623 2.250 10.116 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -0.894 1.934 10.294 1.00 0.00 H new ATOM 437 N ARG A 525 -6.329 3.629 3.786 1.00 0.00 N ATOM 438 CA ARG A 525 -7.009 4.917 3.719 1.00 0.00 C ATOM 439 C ARG A 525 -8.523 4.730 3.668 1.00 0.00 C ATOM 440 O ARG A 525 -9.281 5.607 4.085 1.00 0.00 O ATOM 441 CB ARG A 525 -6.540 5.703 2.494 1.00 0.00 C ATOM 442 CG ARG A 525 -5.033 5.890 2.431 1.00 0.00 C ATOM 443 CD ARG A 525 -4.636 6.844 1.315 1.00 0.00 C ATOM 444 NE ARG A 525 -5.306 6.523 0.057 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.388 7.365 -0.967 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.845 8.571 -0.883 1.00 0.00 N ATOM 447 NH2 ARG A 525 -6.014 7.000 -2.079 1.00 0.00 N ATOM 0 H ARG A 525 -5.631 3.482 3.057 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.759 5.479 4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.872 5.187 1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.019 6.682 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.673 6.275 3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.552 4.925 2.274 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -4.882 7.865 1.606 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -3.556 6.805 1.171 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.734 5.602 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.362 8.855 -0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.910 9.215 -1.671 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.433 6.072 -2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -6.077 7.647 -2.865 1.00 0.00 H new ATOM 461 N ILE A 526 -8.955 3.583 3.154 1.00 0.00 N ATOM 462 CA ILE A 526 -10.377 3.282 3.049 1.00 0.00 C ATOM 463 C ILE A 526 -10.982 3.000 4.420 1.00 0.00 C ATOM 464 O ILE A 526 -12.169 3.236 4.648 1.00 0.00 O ATOM 465 CB ILE A 526 -10.630 2.073 2.129 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.199 0.779 2.822 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.891 2.246 0.811 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.332 -0.448 1.948 1.00 0.00 C ATOM 0 H ILE A 526 -8.341 2.848 2.804 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.855 4.162 2.618 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.698 2.012 1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.162 0.876 3.142 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.799 0.641 3.722 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.080 1.383 0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.242 3.150 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.821 2.329 1.002 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.009 -1.328 2.504 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.373 -0.570 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.710 -0.332 1.060 1.00 0.00 H new ATOM 480 N HIS A 527 -10.158 2.493 5.331 1.00 0.00 N ATOM 481 CA HIS A 527 -10.611 2.180 6.682 1.00 0.00 C ATOM 482 C HIS A 527 -10.386 3.364 7.618 1.00 0.00 C ATOM 483 O HIS A 527 -11.262 3.720 8.408 1.00 0.00 O ATOM 484 CB HIS A 527 -9.879 0.948 7.215 1.00 0.00 C ATOM 485 CG HIS A 527 -9.871 -0.204 6.259 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.019 -0.837 5.834 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.844 -0.836 5.643 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.700 -1.810 4.999 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.386 -1.830 4.866 1.00 0.00 N ATOM 0 H HIS A 527 -9.173 2.290 5.159 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.680 1.969 6.641 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.850 1.221 7.451 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.347 0.632 8.147 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.795 -0.602 5.744 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.395 -2.476 4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.859 -2.479 4.281 1.00 0.00 H new ATOM 497 N THR A 528 -9.208 3.972 7.525 1.00 0.00 N ATOM 498 CA THR A 528 -8.868 5.114 8.364 1.00 0.00 C ATOM 499 C THR A 528 -9.645 6.356 7.943 1.00 0.00 C ATOM 500 O THR A 528 -9.129 7.207 7.219 1.00 0.00 O ATOM 501 CB THR A 528 -7.360 5.422 8.309 1.00 0.00 C ATOM 502 OG1 THR A 528 -6.978 5.763 6.971 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.545 4.229 8.786 1.00 0.00 C ATOM 0 H THR A 528 -8.472 3.692 6.876 1.00 0.00 H new ATOM 0 HA THR A 528 -9.140 4.848 9.386 1.00 0.00 H new ATOM 0 HB THR A 528 -7.160 6.265 8.970 1.00 0.00 H new ATOM 0 HG1 THR A 528 -7.566 6.470 6.633 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.483 4.471 8.738 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.817 3.991 9.814 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.750 3.369 8.148 1.00 0.00 H new