USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 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 517 HIS : no HE2:sc=-0.00699 X(o=0.0053,f=-0.47) USER MOD Set 1.2: A 521 ASN : amide:sc= 0.0123 X(o=0.0053,f=-0.15) USER MOD Set 2.1: A 507 CYS SG : rot 7:sc= 1.06 USER MOD Set 2.2: A 510 CYS SG : rot -52:sc= 1.21 USER MOD Set 2.3: A 523 HIS : no HD1:sc= -0.543 K(o=-0.37,f=-5.6!) USER MOD Set 2.4: A 527 HIS : no HD1:sc= -2.1 X(o=-0.37,f=-0.86) 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 180:sc= 0 USER MOD Single : A 522 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.217 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.339 -13.465 -0.650 1.00 0.00 N ATOM 88 CA GLU A 502 6.063 -13.119 0.740 1.00 0.00 C ATOM 89 C GLU A 502 5.299 -11.801 0.831 1.00 0.00 C ATOM 90 O GLU A 502 5.698 -10.797 0.240 1.00 0.00 O ATOM 91 CB GLU A 502 7.368 -13.021 1.533 1.00 0.00 C ATOM 92 CG GLU A 502 8.129 -14.333 1.618 1.00 0.00 C ATOM 93 CD GLU A 502 7.314 -15.440 2.258 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.670 -15.180 3.295 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.321 -16.568 1.721 1.00 0.00 O ATOM 0 HA GLU A 502 5.445 -13.908 1.168 1.00 0.00 H new ATOM 0 HB2 GLU A 502 8.008 -12.269 1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.145 -12.674 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.429 -14.640 0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.043 -14.182 2.192 1.00 0.00 H new ATOM 102 N LYS A 503 4.198 -11.812 1.575 1.00 0.00 N ATOM 103 CA LYS A 503 3.378 -10.619 1.745 1.00 0.00 C ATOM 104 C LYS A 503 3.210 -10.281 3.223 1.00 0.00 C ATOM 105 O LYS A 503 2.156 -10.502 3.819 1.00 0.00 O ATOM 106 CB LYS A 503 2.005 -10.823 1.098 1.00 0.00 C ATOM 107 CG LYS A 503 1.929 -10.325 -0.335 1.00 0.00 C ATOM 108 CD LYS A 503 0.857 -11.059 -1.123 1.00 0.00 C ATOM 109 CE LYS A 503 1.246 -12.508 -1.376 1.00 0.00 C ATOM 110 NZ LYS A 503 0.738 -12.998 -2.688 1.00 0.00 N ATOM 0 H LYS A 503 3.853 -12.635 2.070 1.00 0.00 H new ATOM 0 HA LYS A 503 3.884 -9.787 1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.757 -11.884 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.252 -10.308 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 503 1.717 -9.256 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.896 -10.460 -0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 503 -0.086 -11.024 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.693 -10.554 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 503 2.332 -12.603 -1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 503 0.851 -13.135 -0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 1.024 -13.989 -2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.300 -12.932 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 1.135 -12.416 -3.453 1.00 0.00 H new ATOM 124 N PRO A 504 4.272 -9.730 3.829 1.00 0.00 N ATOM 125 CA PRO A 504 4.266 -9.347 5.244 1.00 0.00 C ATOM 126 C PRO A 504 3.365 -8.147 5.516 1.00 0.00 C ATOM 127 O PRO A 504 3.026 -7.861 6.664 1.00 0.00 O ATOM 128 CB PRO A 504 5.728 -8.992 5.522 1.00 0.00 C ATOM 129 CG PRO A 504 6.280 -8.596 4.196 1.00 0.00 C ATOM 130 CD PRO A 504 5.561 -9.438 3.179 1.00 0.00 C ATOM 0 HA PRO A 504 3.878 -10.143 5.880 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.808 -8.178 6.243 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.269 -9.841 5.939 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.119 -7.535 4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.356 -8.768 4.154 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.425 -8.904 2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.112 -10.350 2.951 1.00 0.00 H new ATOM 138 N PHE A 505 2.980 -7.449 4.453 1.00 0.00 N ATOM 139 CA PHE A 505 2.119 -6.279 4.577 1.00 0.00 C ATOM 140 C PHE A 505 0.686 -6.613 4.173 1.00 0.00 C ATOM 141 O PHE A 505 0.238 -6.256 3.083 1.00 0.00 O ATOM 142 CB PHE A 505 2.651 -5.133 3.714 1.00 0.00 C ATOM 143 CG PHE A 505 4.093 -4.805 3.975 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.477 -4.215 5.169 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.064 -5.086 3.028 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.803 -3.911 5.412 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.392 -4.785 3.266 1.00 0.00 C ATOM 148 CZ PHE A 505 6.762 -4.198 4.460 1.00 0.00 C ATOM 0 H PHE A 505 3.251 -7.673 3.496 1.00 0.00 H new ATOM 0 HA PHE A 505 2.120 -5.968 5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.531 -5.395 2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.046 -4.244 3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.732 -3.990 5.918 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.780 -5.546 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 505 6.089 -3.449 6.345 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.139 -5.009 2.519 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.799 -3.964 4.649 1.00 0.00 H new ATOM 158 N ASP A 506 -0.027 -7.301 5.058 1.00 0.00 N ATOM 159 CA ASP A 506 -1.409 -7.683 4.794 1.00 0.00 C ATOM 160 C ASP A 506 -2.370 -6.889 5.673 1.00 0.00 C ATOM 161 O ASP A 506 -2.271 -6.915 6.901 1.00 0.00 O ATOM 162 CB ASP A 506 -1.600 -9.182 5.033 1.00 0.00 C ATOM 163 CG ASP A 506 -0.784 -9.690 6.204 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.145 -9.381 7.359 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.217 -10.398 5.966 1.00 0.00 O ATOM 0 H ASP A 506 0.329 -7.605 5.964 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.629 -7.458 3.751 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.655 -9.387 5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.319 -9.729 4.133 1.00 0.00 H new ATOM 170 N CYS A 507 -3.299 -6.182 5.038 1.00 0.00 N ATOM 171 CA CYS A 507 -4.277 -5.379 5.761 1.00 0.00 C ATOM 172 C CYS A 507 -5.022 -6.224 6.790 1.00 0.00 C ATOM 173 O CYS A 507 -5.731 -7.167 6.437 1.00 0.00 O ATOM 174 CB CYS A 507 -5.273 -4.749 4.785 1.00 0.00 C ATOM 175 SG CYS A 507 -6.340 -3.474 5.530 1.00 0.00 S ATOM 0 H CYS A 507 -3.395 -6.149 4.023 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.742 -4.587 6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.722 -4.307 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.902 -5.535 4.367 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.944 -3.232 6.744 1.00 0.00 H new ATOM 180 N ILE A 508 -4.856 -5.880 8.063 1.00 0.00 N ATOM 181 CA ILE A 508 -5.513 -6.606 9.142 1.00 0.00 C ATOM 182 C ILE A 508 -6.944 -6.118 9.341 1.00 0.00 C ATOM 183 O ILE A 508 -7.732 -6.746 10.049 1.00 0.00 O ATOM 184 CB ILE A 508 -4.744 -6.460 10.469 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.634 -4.985 10.860 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.362 -7.087 10.352 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.241 -4.771 12.305 1.00 0.00 C ATOM 0 H ILE A 508 -4.272 -5.103 8.372 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.526 -7.657 8.853 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.294 -6.984 11.251 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.900 -4.501 10.217 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.591 -4.496 10.676 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.831 -6.976 11.297 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.462 -8.146 10.114 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.802 -6.589 9.561 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.182 -3.702 12.512 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.987 -5.226 12.956 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.270 -5.230 12.490 1.00 0.00 H new ATOM 199 N ASP A 509 -7.274 -4.997 8.711 1.00 0.00 N ATOM 200 CA ASP A 509 -8.612 -4.426 8.815 1.00 0.00 C ATOM 201 C ASP A 509 -9.623 -5.264 8.039 1.00 0.00 C ATOM 202 O ASP A 509 -10.679 -5.622 8.561 1.00 0.00 O ATOM 203 CB ASP A 509 -8.617 -2.987 8.296 1.00 0.00 C ATOM 204 CG ASP A 509 -7.484 -2.160 8.870 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.316 -2.426 8.515 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.765 -1.246 9.673 1.00 0.00 O ATOM 0 H ASP A 509 -6.633 -4.465 8.122 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.899 -4.426 9.866 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.542 -2.996 7.209 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.568 -2.517 8.546 1.00 0.00 H new ATOM 211 N CYS A 510 -9.293 -5.572 6.790 1.00 0.00 N ATOM 212 CA CYS A 510 -10.171 -6.367 5.940 1.00 0.00 C ATOM 213 C CYS A 510 -9.589 -7.758 5.705 1.00 0.00 C ATOM 214 O CYS A 510 -10.322 -8.742 5.616 1.00 0.00 O ATOM 215 CB CYS A 510 -10.394 -5.662 4.601 1.00 0.00 C ATOM 216 SG CYS A 510 -8.859 -5.270 3.702 1.00 0.00 S ATOM 0 H CYS A 510 -8.423 -5.283 6.343 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.128 -6.475 6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -11.021 -6.293 3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.946 -4.738 4.776 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.050 -4.622 4.487 1.00 0.00 H new ATOM 221 N GLY A 511 -8.265 -7.830 5.605 1.00 0.00 N ATOM 222 CA GLY A 511 -7.607 -9.104 5.382 1.00 0.00 C ATOM 223 C GLY A 511 -6.929 -9.176 4.027 1.00 0.00 C ATOM 224 O GLY A 511 -6.661 -10.264 3.516 1.00 0.00 O ATOM 0 H GLY A 511 -7.637 -7.029 5.674 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.867 -9.269 6.165 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.340 -9.907 5.462 1.00 0.00 H new ATOM 228 N LYS A 512 -6.652 -8.016 3.443 1.00 0.00 N ATOM 229 CA LYS A 512 -6.003 -7.950 2.139 1.00 0.00 C ATOM 230 C LYS A 512 -4.511 -8.248 2.259 1.00 0.00 C ATOM 231 O LYS A 512 -3.987 -8.407 3.361 1.00 0.00 O ATOM 232 CB LYS A 512 -6.209 -6.570 1.512 1.00 0.00 C ATOM 233 CG LYS A 512 -7.397 -6.502 0.568 1.00 0.00 C ATOM 234 CD LYS A 512 -7.134 -5.558 -0.592 1.00 0.00 C ATOM 235 CE LYS A 512 -6.064 -6.105 -1.524 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.029 -5.372 -2.820 1.00 0.00 N ATOM 0 H LYS A 512 -6.867 -7.107 3.853 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.457 -8.705 1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.344 -5.836 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.307 -6.289 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.616 -7.499 0.185 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.279 -6.170 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -8.057 -5.399 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.822 -4.587 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.090 -6.034 -1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.251 -7.163 -1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.287 -5.775 -3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.950 -5.461 -3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.826 -4.367 -2.645 1.00 0.00 H new ATOM 250 N ALA A 513 -3.834 -8.321 1.119 1.00 0.00 N ATOM 251 CA ALA A 513 -2.402 -8.596 1.097 1.00 0.00 C ATOM 252 C ALA A 513 -1.664 -7.594 0.215 1.00 0.00 C ATOM 253 O ALA A 513 -2.191 -7.140 -0.801 1.00 0.00 O ATOM 254 CB ALA A 513 -2.145 -10.016 0.614 1.00 0.00 C ATOM 0 H ALA A 513 -4.253 -8.194 0.198 1.00 0.00 H new ATOM 0 HA ALA A 513 -2.022 -8.495 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.072 -10.208 0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.633 -10.723 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.546 -10.136 -0.392 1.00 0.00 H new ATOM 260 N PHE A 514 -0.443 -7.252 0.611 1.00 0.00 N ATOM 261 CA PHE A 514 0.367 -6.302 -0.142 1.00 0.00 C ATOM 262 C PHE A 514 1.854 -6.604 0.022 1.00 0.00 C ATOM 263 O PHE A 514 2.295 -7.046 1.083 1.00 0.00 O ATOM 264 CB PHE A 514 0.072 -4.872 0.316 1.00 0.00 C ATOM 265 CG PHE A 514 -1.382 -4.504 0.234 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.232 -4.748 1.301 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.898 -3.916 -0.909 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.571 -4.410 1.229 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.235 -3.576 -0.986 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.073 -3.824 0.083 1.00 0.00 C ATOM 0 H PHE A 514 0.008 -7.619 1.449 1.00 0.00 H new ATOM 0 HA PHE A 514 0.109 -6.399 -1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.412 -4.751 1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.649 -4.177 -0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.844 -5.207 2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.248 -3.721 -1.749 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.223 -4.604 2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.625 -3.116 -1.882 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.119 -3.560 0.023 1.00 0.00 H new ATOM 280 N SER A 515 2.621 -6.363 -1.036 1.00 0.00 N ATOM 281 CA SER A 515 4.057 -6.613 -1.012 1.00 0.00 C ATOM 282 C SER A 515 4.834 -5.307 -0.874 1.00 0.00 C ATOM 283 O SER A 515 5.965 -5.192 -1.347 1.00 0.00 O ATOM 284 CB SER A 515 4.490 -7.345 -2.284 1.00 0.00 C ATOM 285 OG SER A 515 3.972 -8.664 -2.314 1.00 0.00 O ATOM 0 H SER A 515 2.272 -5.995 -1.921 1.00 0.00 H new ATOM 0 HA SER A 515 4.277 -7.240 -0.148 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.145 -6.795 -3.159 1.00 0.00 H new ATOM 0 HB3 SER A 515 5.578 -7.377 -2.337 1.00 0.00 H new ATOM 0 HG SER A 515 4.261 -9.110 -3.137 1.00 0.00 H new ATOM 291 N ASP A 516 4.219 -4.326 -0.223 1.00 0.00 N ATOM 292 CA ASP A 516 4.851 -3.028 -0.021 1.00 0.00 C ATOM 293 C ASP A 516 4.114 -2.225 1.047 1.00 0.00 C ATOM 294 O ASP A 516 2.889 -2.107 1.015 1.00 0.00 O ATOM 295 CB ASP A 516 4.886 -2.244 -1.333 1.00 0.00 C ATOM 296 CG ASP A 516 6.145 -2.511 -2.134 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.227 -2.619 -1.520 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.048 -2.614 -3.375 1.00 0.00 O ATOM 0 H ASP A 516 3.283 -4.405 0.174 1.00 0.00 H new ATOM 0 HA ASP A 516 5.873 -3.198 0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.015 -2.507 -1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.815 -1.178 -1.118 1.00 0.00 H new ATOM 303 N HIS A 517 4.869 -1.675 1.993 1.00 0.00 N ATOM 304 CA HIS A 517 4.288 -0.883 3.071 1.00 0.00 C ATOM 305 C HIS A 517 3.372 0.203 2.514 1.00 0.00 C ATOM 306 O HIS A 517 2.197 0.281 2.874 1.00 0.00 O ATOM 307 CB HIS A 517 5.391 -0.250 3.920 1.00 0.00 C ATOM 308 CG HIS A 517 4.951 0.978 4.655 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.430 2.238 4.370 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.068 1.133 5.670 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.863 3.116 5.178 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.032 2.471 5.976 1.00 0.00 N ATOM 0 H HIS A 517 5.884 -1.763 2.035 1.00 0.00 H new ATOM 0 HA HIS A 517 3.695 -1.548 3.698 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.751 -0.985 4.640 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.233 0.004 3.276 1.00 0.00 H new ATOM 0 HD1 HIS A 517 6.116 2.459 3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.499 0.350 6.149 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.048 4.180 5.185 1.00 0.00 H new ATOM 320 N ILE A 518 3.917 1.037 1.636 1.00 0.00 N ATOM 321 CA ILE A 518 3.149 2.118 1.031 1.00 0.00 C ATOM 322 C ILE A 518 1.842 1.599 0.441 1.00 0.00 C ATOM 323 O ILE A 518 0.782 2.194 0.633 1.00 0.00 O ATOM 324 CB ILE A 518 3.952 2.829 -0.075 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.244 3.413 0.499 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.111 3.920 -0.720 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.016 4.380 1.640 1.00 0.00 C ATOM 0 H ILE A 518 4.888 0.985 1.327 1.00 0.00 H new ATOM 0 HA ILE A 518 2.929 2.832 1.825 1.00 0.00 H new ATOM 0 HB ILE A 518 4.215 2.099 -0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.879 2.598 0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.787 3.924 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.691 4.414 -1.499 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.216 3.478 -1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.822 4.651 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.975 4.754 1.997 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.407 5.215 1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.501 3.868 2.453 1.00 0.00 H new ATOM 339 N GLY A 519 1.925 0.484 -0.279 1.00 0.00 N ATOM 340 CA GLY A 519 0.742 -0.098 -0.885 1.00 0.00 C ATOM 341 C GLY A 519 -0.318 -0.455 0.138 1.00 0.00 C ATOM 342 O GLY A 519 -1.513 -0.285 -0.109 1.00 0.00 O ATOM 0 H GLY A 519 2.791 -0.026 -0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.324 0.604 -1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.024 -0.993 -1.439 1.00 0.00 H new ATOM 346 N LEU A 520 0.118 -0.952 1.290 1.00 0.00 N ATOM 347 CA LEU A 520 -0.803 -1.335 2.355 1.00 0.00 C ATOM 348 C LEU A 520 -1.418 -0.104 3.013 1.00 0.00 C ATOM 349 O LEU A 520 -2.639 0.040 3.061 1.00 0.00 O ATOM 350 CB LEU A 520 -0.076 -2.179 3.405 1.00 0.00 C ATOM 351 CG LEU A 520 -0.785 -2.331 4.751 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.188 -2.883 4.556 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.020 -3.229 5.679 1.00 0.00 C ATOM 0 H LEU A 520 1.103 -1.099 1.511 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.605 -1.926 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.091 -3.173 2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.905 -1.738 3.581 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.866 -1.346 5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.677 -2.984 5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.763 -2.202 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.131 -3.859 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.499 -3.326 6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.133 -4.214 5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.004 -2.791 5.845 1.00 0.00 H new ATOM 365 N ASN A 521 -0.564 0.781 3.515 1.00 0.00 N ATOM 366 CA ASN A 521 -1.024 2.001 4.169 1.00 0.00 C ATOM 367 C ASN A 521 -1.971 2.780 3.261 1.00 0.00 C ATOM 368 O ASN A 521 -3.026 3.240 3.697 1.00 0.00 O ATOM 369 CB ASN A 521 0.168 2.879 4.554 1.00 0.00 C ATOM 370 CG ASN A 521 -0.071 3.647 5.839 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.078 4.341 5.982 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.857 3.527 6.782 1.00 0.00 N ATOM 0 H ASN A 521 0.450 0.677 3.482 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.565 1.718 5.072 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.054 2.255 4.667 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.374 3.582 3.747 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.751 4.021 7.668 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.676 2.941 6.620 1.00 0.00 H new ATOM 379 N GLN A 522 -1.587 2.923 1.997 1.00 0.00 N ATOM 380 CA GLN A 522 -2.402 3.646 1.028 1.00 0.00 C ATOM 381 C GLN A 522 -3.777 3.003 0.886 1.00 0.00 C ATOM 382 O GLN A 522 -4.746 3.662 0.508 1.00 0.00 O ATOM 383 CB GLN A 522 -1.701 3.684 -0.332 1.00 0.00 C ATOM 384 CG GLN A 522 -0.731 4.845 -0.484 1.00 0.00 C ATOM 385 CD GLN A 522 -0.787 5.475 -1.861 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.990 6.682 -1.997 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.606 4.659 -2.894 1.00 0.00 N ATOM 0 H GLN A 522 -0.717 2.548 1.620 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.533 4.666 1.390 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.161 2.749 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.454 3.745 -1.118 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.956 5.602 0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.283 4.494 -0.290 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.441 3.665 -2.736 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.632 5.027 -3.845 1.00 0.00 H new ATOM 396 N HIS A 523 -3.856 1.712 1.192 1.00 0.00 N ATOM 397 CA HIS A 523 -5.114 0.979 1.099 1.00 0.00 C ATOM 398 C HIS A 523 -5.924 1.125 2.384 1.00 0.00 C ATOM 399 O HIS A 523 -7.155 1.127 2.356 1.00 0.00 O ATOM 400 CB HIS A 523 -4.849 -0.499 0.814 1.00 0.00 C ATOM 401 CG HIS A 523 -6.004 -1.391 1.149 1.00 0.00 C ATOM 402 ND1 HIS A 523 -7.019 -1.674 0.260 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.302 -2.066 2.284 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.892 -2.483 0.834 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.479 -2.736 2.063 1.00 0.00 N ATOM 0 H HIS A 523 -3.064 1.152 1.507 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.691 1.401 0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.603 -0.618 -0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.976 -0.819 1.383 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.721 -2.075 3.194 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.790 -2.871 0.376 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.957 -3.333 2.738 1.00 0.00 H new ATOM 413 N ARG A 524 -5.225 1.245 3.507 1.00 0.00 N ATOM 414 CA ARG A 524 -5.879 1.389 4.803 1.00 0.00 C ATOM 415 C ARG A 524 -6.660 2.698 4.875 1.00 0.00 C ATOM 416 O ARG A 524 -7.493 2.886 5.761 1.00 0.00 O ATOM 417 CB ARG A 524 -4.844 1.337 5.929 1.00 0.00 C ATOM 418 CG ARG A 524 -4.504 -0.075 6.378 1.00 0.00 C ATOM 419 CD ARG A 524 -3.101 -0.151 6.960 1.00 0.00 C ATOM 420 NE ARG A 524 -3.032 0.425 8.300 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.904 0.542 8.992 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.757 0.126 8.473 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.922 1.078 10.206 1.00 0.00 N ATOM 0 H ARG A 524 -4.206 1.245 3.547 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.578 0.562 4.923 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.932 1.833 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.220 1.900 6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.227 -0.405 7.124 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.586 -0.757 5.532 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.779 -1.192 6.996 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.407 0.374 6.304 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.897 0.755 8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.739 -0.285 7.540 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.107 0.217 9.007 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.802 1.400 10.608 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.056 1.168 10.737 1.00 0.00 H new ATOM 437 N ARG A 525 -6.384 3.598 3.937 1.00 0.00 N ATOM 438 CA ARG A 525 -7.059 4.889 3.896 1.00 0.00 C ATOM 439 C ARG A 525 -8.574 4.710 3.865 1.00 0.00 C ATOM 440 O ARG A 525 -9.321 5.584 4.305 1.00 0.00 O ATOM 441 CB ARG A 525 -6.605 5.688 2.672 1.00 0.00 C ATOM 442 CG ARG A 525 -5.106 5.938 2.631 1.00 0.00 C ATOM 443 CD ARG A 525 -4.749 7.010 1.613 1.00 0.00 C ATOM 444 NE ARG A 525 -4.767 8.348 2.197 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.193 9.405 1.632 1.00 0.00 C ATOM 446 NH1 ARG A 525 -3.560 9.279 0.474 1.00 0.00 N ATOM 447 NH2 ARG A 525 -4.253 10.590 2.226 1.00 0.00 N ATOM 0 H ARG A 525 -5.698 3.457 3.196 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.793 5.438 4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.901 5.153 1.769 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.125 6.646 2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.759 6.242 3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.588 5.012 2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.759 6.806 1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.452 6.968 0.781 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.247 8.479 3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.513 8.369 0.015 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -3.120 10.092 0.042 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -4.740 10.690 3.117 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -3.812 11.401 1.792 1.00 0.00 H new ATOM 461 N ILE A 526 -9.020 3.572 3.343 1.00 0.00 N ATOM 462 CA ILE A 526 -10.445 3.279 3.256 1.00 0.00 C ATOM 463 C ILE A 526 -11.027 2.968 4.631 1.00 0.00 C ATOM 464 O ILE A 526 -12.208 3.205 4.885 1.00 0.00 O ATOM 465 CB ILE A 526 -10.718 2.091 2.315 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.276 0.780 2.970 1.00 0.00 C ATOM 467 CG2 ILE A 526 -10.005 2.293 0.986 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.433 -0.427 2.072 1.00 0.00 C ATOM 0 H ILE A 526 -8.415 2.838 2.974 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.927 4.170 2.853 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.790 2.036 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.231 0.867 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.856 0.624 3.880 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.208 1.445 0.332 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.364 3.208 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.931 2.371 1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.101 -1.320 2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.481 -0.539 1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.831 -0.293 1.173 1.00 0.00 H new ATOM 480 N HIS A 527 -10.189 2.437 5.516 1.00 0.00 N ATOM 481 CA HIS A 527 -10.620 2.096 6.868 1.00 0.00 C ATOM 482 C HIS A 527 -10.376 3.258 7.825 1.00 0.00 C ATOM 483 O HIS A 527 -11.235 3.598 8.639 1.00 0.00 O ATOM 484 CB HIS A 527 -9.883 0.850 7.361 1.00 0.00 C ATOM 485 CG HIS A 527 -9.904 -0.284 6.383 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.065 -0.905 5.974 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.895 -0.909 5.730 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.771 -1.863 5.114 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.460 -1.886 4.948 1.00 0.00 N ATOM 0 H HIS A 527 -9.209 2.234 5.322 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.690 1.890 6.841 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.848 1.112 7.578 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.331 0.519 8.298 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.842 -0.681 5.810 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.481 -2.516 4.629 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.951 -2.526 4.338 1.00 0.00 H new ATOM 497 N THR A 528 -9.197 3.865 7.724 1.00 0.00 N ATOM 498 CA THR A 528 -8.839 4.987 8.582 1.00 0.00 C ATOM 499 C THR A 528 -9.636 6.235 8.217 1.00 0.00 C ATOM 500 O THR A 528 -9.936 7.064 9.074 1.00 0.00 O ATOM 501 CB THR A 528 -7.335 5.307 8.490 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.016 5.789 7.180 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.499 4.075 8.800 1.00 0.00 C ATOM 0 H THR A 528 -8.474 3.598 7.056 1.00 0.00 H new ATOM 0 HA THR A 528 -9.078 4.692 9.604 1.00 0.00 H new ATOM 0 HB THR A 528 -7.105 6.077 9.226 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.058 5.992 7.130 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.441 4.326 8.729 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.722 3.728 9.809 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.734 3.287 8.085 1.00 0.00 H new