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 507 CYS SG : rot 50:sc= 0.471 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.19 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.631 K(o=-1.1,f=-5.9!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.13 X(o=-1.1,f=-1.5) USER MOD Single : A 503 LYS NZ :NH3+ -162:sc= -0.0108 (180deg=-0.146) 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 517 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 521 ASN : amide:sc= -0.0784 K(o=-0.078,f=-1) USER MOD Single : A 522 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 528 THR OG1 : rot 32:sc= -0.163 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.817 -13.897 -0.468 1.00 0.00 N ATOM 88 CA GLU A 502 6.021 -13.179 0.785 1.00 0.00 C ATOM 89 C GLU A 502 5.213 -11.885 0.808 1.00 0.00 C ATOM 90 O GLU A 502 5.400 -11.007 -0.035 1.00 0.00 O ATOM 91 CB GLU A 502 7.506 -12.869 0.984 1.00 0.00 C ATOM 92 CG GLU A 502 8.403 -14.091 0.875 1.00 0.00 C ATOM 93 CD GLU A 502 8.852 -14.360 -0.548 1.00 0.00 C ATOM 94 OE1 GLU A 502 8.962 -13.391 -1.328 1.00 0.00 O ATOM 95 OE2 GLU A 502 9.094 -15.539 -0.881 1.00 0.00 O ATOM 0 HA GLU A 502 5.677 -13.816 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.817 -12.133 0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.645 -12.413 1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 502 9.279 -13.952 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.871 -14.963 1.255 1.00 0.00 H new ATOM 102 N LYS A 503 4.313 -11.774 1.779 1.00 0.00 N ATOM 103 CA LYS A 503 3.476 -10.588 1.915 1.00 0.00 C ATOM 104 C LYS A 503 3.293 -10.216 3.383 1.00 0.00 C ATOM 105 O LYS A 503 2.237 -10.435 3.977 1.00 0.00 O ATOM 106 CB LYS A 503 2.111 -10.825 1.265 1.00 0.00 C ATOM 107 CG LYS A 503 2.062 -10.439 -0.204 1.00 0.00 C ATOM 108 CD LYS A 503 0.967 -11.192 -0.941 1.00 0.00 C ATOM 109 CE LYS A 503 1.484 -12.496 -1.528 1.00 0.00 C ATOM 110 NZ LYS A 503 2.376 -12.264 -2.697 1.00 0.00 N ATOM 0 H LYS A 503 4.144 -12.492 2.484 1.00 0.00 H new ATOM 0 HA LYS A 503 3.975 -9.762 1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.848 -11.878 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.356 -10.256 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 503 1.891 -9.366 -0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 503 3.025 -10.649 -0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.144 -11.401 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.567 -10.566 -1.739 1.00 0.00 H new ATOM 0 HE2 LYS A 503 2.027 -13.049 -0.761 1.00 0.00 H new ATOM 0 HE3 LYS A 503 0.641 -13.117 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 2.461 -13.142 -3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 1.974 -11.516 -3.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 3.317 -11.972 -2.363 1.00 0.00 H new ATOM 124 N PRO A 504 4.344 -9.638 3.983 1.00 0.00 N ATOM 125 CA PRO A 504 4.323 -9.222 5.389 1.00 0.00 C ATOM 126 C PRO A 504 3.407 -8.026 5.625 1.00 0.00 C ATOM 127 O PRO A 504 3.055 -7.717 6.764 1.00 0.00 O ATOM 128 CB PRO A 504 5.780 -8.843 5.668 1.00 0.00 C ATOM 129 CG PRO A 504 6.337 -8.472 4.337 1.00 0.00 C ATOM 130 CD PRO A 504 5.634 -9.347 3.336 1.00 0.00 C ATOM 0 HA PRO A 504 3.940 -10.007 6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.845 -8.012 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.328 -9.676 6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.165 -7.417 4.122 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.415 -8.632 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.499 -8.838 2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.197 -10.258 3.134 1.00 0.00 H new ATOM 138 N PHE A 505 3.022 -7.358 4.543 1.00 0.00 N ATOM 139 CA PHE A 505 2.147 -6.196 4.633 1.00 0.00 C ATOM 140 C PHE A 505 0.723 -6.553 4.214 1.00 0.00 C ATOM 141 O PHE A 505 0.288 -6.222 3.111 1.00 0.00 O ATOM 142 CB PHE A 505 2.678 -5.060 3.756 1.00 0.00 C ATOM 143 CG PHE A 505 4.082 -4.648 4.095 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.335 -3.835 5.188 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.150 -5.073 3.321 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.625 -3.454 5.504 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.442 -4.696 3.631 1.00 0.00 C ATOM 148 CZ PHE A 505 6.680 -3.884 4.723 1.00 0.00 C ATOM 0 H PHE A 505 3.303 -7.602 3.593 1.00 0.00 H new ATOM 0 HA PHE A 505 2.130 -5.866 5.672 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.641 -5.370 2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.020 -4.197 3.856 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.513 -3.495 5.801 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.970 -5.707 2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.808 -2.821 6.360 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.265 -5.036 3.020 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.689 -3.586 4.966 1.00 0.00 H new ATOM 158 N ASP A 506 0.005 -7.231 5.102 1.00 0.00 N ATOM 159 CA ASP A 506 -1.370 -7.634 4.826 1.00 0.00 C ATOM 160 C ASP A 506 -2.352 -6.830 5.672 1.00 0.00 C ATOM 161 O ASP A 506 -2.266 -6.819 6.901 1.00 0.00 O ATOM 162 CB ASP A 506 -1.549 -9.129 5.095 1.00 0.00 C ATOM 163 CG ASP A 506 -0.756 -9.600 6.298 1.00 0.00 C ATOM 164 OD1 ASP A 506 0.465 -9.819 6.154 1.00 0.00 O ATOM 165 OD2 ASP A 506 -1.355 -9.751 7.383 1.00 0.00 O ATOM 0 H ASP A 506 0.351 -7.513 6.019 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.577 -7.435 3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.606 -9.343 5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.239 -9.693 4.215 1.00 0.00 H new ATOM 170 N CYS A 507 -3.285 -6.157 5.007 1.00 0.00 N ATOM 171 CA CYS A 507 -4.283 -5.348 5.697 1.00 0.00 C ATOM 172 C CYS A 507 -5.037 -6.180 6.730 1.00 0.00 C ATOM 173 O CYS A 507 -5.722 -7.144 6.386 1.00 0.00 O ATOM 174 CB CYS A 507 -5.268 -4.749 4.691 1.00 0.00 C ATOM 175 SG CYS A 507 -6.335 -3.444 5.383 1.00 0.00 S ATOM 0 H CYS A 507 -3.371 -6.156 3.991 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.766 -4.540 6.214 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.708 -4.338 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.897 -5.546 4.296 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.603 -2.573 6.012 1.00 0.00 H new ATOM 180 N ILE A 508 -4.906 -5.801 7.997 1.00 0.00 N ATOM 181 CA ILE A 508 -5.576 -6.510 9.080 1.00 0.00 C ATOM 182 C ILE A 508 -7.017 -6.038 9.237 1.00 0.00 C ATOM 183 O ILE A 508 -7.815 -6.668 9.932 1.00 0.00 O ATOM 184 CB ILE A 508 -4.837 -6.323 10.418 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.740 -4.836 10.768 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.452 -6.948 10.350 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.306 -4.579 12.194 1.00 0.00 C ATOM 0 H ILE A 508 -4.342 -5.007 8.299 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.569 -7.568 8.816 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.403 -6.826 11.202 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.034 -4.357 10.090 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.710 -4.368 10.602 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.942 -6.808 11.303 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.544 -8.014 10.141 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.876 -6.471 9.557 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.259 -3.505 12.372 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -5.024 -5.029 12.880 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.322 -5.018 12.360 1.00 0.00 H new ATOM 199 N ASP A 509 -7.345 -4.928 8.586 1.00 0.00 N ATOM 200 CA ASP A 509 -8.692 -4.372 8.651 1.00 0.00 C ATOM 201 C ASP A 509 -9.675 -5.239 7.872 1.00 0.00 C ATOM 202 O ASP A 509 -10.742 -5.593 8.375 1.00 0.00 O ATOM 203 CB ASP A 509 -8.704 -2.945 8.102 1.00 0.00 C ATOM 204 CG ASP A 509 -7.628 -2.076 8.723 1.00 0.00 C ATOM 205 OD1 ASP A 509 -7.172 -2.403 9.838 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.242 -1.068 8.094 1.00 0.00 O ATOM 0 H ASP A 509 -6.697 -4.395 8.007 1.00 0.00 H new ATOM 0 HA ASP A 509 -9.002 -4.353 9.696 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.565 -2.974 7.021 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.680 -2.496 8.286 1.00 0.00 H new ATOM 211 N CYS A 510 -9.310 -5.577 6.639 1.00 0.00 N ATOM 212 CA CYS A 510 -10.160 -6.401 5.789 1.00 0.00 C ATOM 213 C CYS A 510 -9.560 -7.792 5.604 1.00 0.00 C ATOM 214 O CYS A 510 -10.281 -8.786 5.533 1.00 0.00 O ATOM 215 CB CYS A 510 -10.355 -5.733 4.426 1.00 0.00 C ATOM 216 SG CYS A 510 -8.800 -5.328 3.568 1.00 0.00 S ATOM 0 H CYS A 510 -8.431 -5.292 6.207 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.129 -6.504 6.278 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.947 -6.393 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.932 -4.818 4.561 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.030 -4.648 4.364 1.00 0.00 H new ATOM 221 N GLY A 511 -8.234 -7.853 5.526 1.00 0.00 N ATOM 222 CA GLY A 511 -7.559 -9.125 5.351 1.00 0.00 C ATOM 223 C GLY A 511 -6.855 -9.229 4.012 1.00 0.00 C ATOM 224 O GLY A 511 -6.564 -10.327 3.538 1.00 0.00 O ATOM 0 H GLY A 511 -7.616 -7.044 5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.832 -9.260 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.285 -9.933 5.440 1.00 0.00 H new ATOM 228 N LYS A 512 -6.583 -8.082 3.399 1.00 0.00 N ATOM 229 CA LYS A 512 -5.910 -8.046 2.106 1.00 0.00 C ATOM 230 C LYS A 512 -4.419 -8.330 2.261 1.00 0.00 C ATOM 231 O LYS A 512 -3.918 -8.474 3.376 1.00 0.00 O ATOM 232 CB LYS A 512 -6.114 -6.684 1.439 1.00 0.00 C ATOM 233 CG LYS A 512 -7.295 -6.645 0.485 1.00 0.00 C ATOM 234 CD LYS A 512 -7.031 -5.719 -0.691 1.00 0.00 C ATOM 235 CE LYS A 512 -5.952 -6.274 -1.607 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.531 -6.997 -2.773 1.00 0.00 N ATOM 0 H LYS A 512 -6.818 -7.164 3.777 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.346 -8.821 1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.257 -5.928 2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.209 -6.416 0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.501 -7.651 0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.185 -6.312 1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.952 -5.576 -1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.728 -4.739 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.322 -5.458 -1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.310 -6.950 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.763 -7.360 -3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.112 -7.791 -2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.124 -6.345 -3.326 1.00 0.00 H new ATOM 250 N ALA A 513 -3.716 -8.407 1.136 1.00 0.00 N ATOM 251 CA ALA A 513 -2.282 -8.670 1.147 1.00 0.00 C ATOM 252 C ALA A 513 -1.537 -7.691 0.247 1.00 0.00 C ATOM 253 O ALA A 513 -2.041 -7.292 -0.804 1.00 0.00 O ATOM 254 CB ALA A 513 -2.005 -10.103 0.717 1.00 0.00 C ATOM 0 H ALA A 513 -4.116 -8.291 0.205 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.920 -8.532 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.930 -10.285 0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.498 -10.791 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.388 -10.261 -0.291 1.00 0.00 H new ATOM 260 N PHE A 514 -0.336 -7.307 0.664 1.00 0.00 N ATOM 261 CA PHE A 514 0.478 -6.372 -0.105 1.00 0.00 C ATOM 262 C PHE A 514 1.965 -6.655 0.093 1.00 0.00 C ATOM 263 O PHE A 514 2.392 -7.053 1.177 1.00 0.00 O ATOM 264 CB PHE A 514 0.162 -4.932 0.304 1.00 0.00 C ATOM 265 CG PHE A 514 -1.295 -4.584 0.197 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.158 -4.826 1.254 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.802 -4.016 -0.960 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.499 -4.508 1.159 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.143 -3.695 -1.061 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.993 -3.942 0.000 1.00 0.00 C ATOM 0 H PHE A 514 0.096 -7.628 1.530 1.00 0.00 H new ATOM 0 HA PHE A 514 0.239 -6.503 -1.160 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.490 -4.774 1.331 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.737 -4.250 -0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.778 -5.268 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.142 -3.822 -1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.161 -4.702 1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.526 -3.252 -1.968 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.041 -3.693 -0.077 1.00 0.00 H new ATOM 280 N SER A 515 2.746 -6.445 -0.961 1.00 0.00 N ATOM 281 CA SER A 515 4.184 -6.681 -0.905 1.00 0.00 C ATOM 282 C SER A 515 4.946 -5.365 -0.781 1.00 0.00 C ATOM 283 O SER A 515 6.065 -5.234 -1.277 1.00 0.00 O ATOM 284 CB SER A 515 4.647 -7.436 -2.153 1.00 0.00 C ATOM 285 OG SER A 515 3.989 -8.685 -2.267 1.00 0.00 O ATOM 0 H SER A 515 2.408 -6.112 -1.864 1.00 0.00 H new ATOM 0 HA SER A 515 4.394 -7.287 -0.024 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.448 -6.835 -3.040 1.00 0.00 H new ATOM 0 HB3 SER A 515 5.725 -7.592 -2.108 1.00 0.00 H new ATOM 0 HG SER A 515 4.301 -9.147 -3.073 1.00 0.00 H new ATOM 291 N ASP A 516 4.331 -4.394 -0.115 1.00 0.00 N ATOM 292 CA ASP A 516 4.951 -3.087 0.076 1.00 0.00 C ATOM 293 C ASP A 516 4.179 -2.265 1.103 1.00 0.00 C ATOM 294 O ASP A 516 2.955 -2.146 1.026 1.00 0.00 O ATOM 295 CB ASP A 516 5.020 -2.332 -1.252 1.00 0.00 C ATOM 296 CG ASP A 516 3.847 -2.649 -2.160 1.00 0.00 C ATOM 297 OD1 ASP A 516 2.717 -2.779 -1.645 1.00 0.00 O ATOM 298 OD2 ASP A 516 4.060 -2.764 -3.384 1.00 0.00 O ATOM 0 H ASP A 516 3.405 -4.487 0.302 1.00 0.00 H new ATOM 0 HA ASP A 516 5.963 -3.243 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 516 5.045 -1.260 -1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 516 5.949 -2.585 -1.762 1.00 0.00 H new ATOM 303 N HIS A 517 4.901 -1.700 2.065 1.00 0.00 N ATOM 304 CA HIS A 517 4.283 -0.889 3.109 1.00 0.00 C ATOM 305 C HIS A 517 3.379 0.180 2.502 1.00 0.00 C ATOM 306 O HIS A 517 2.197 0.267 2.834 1.00 0.00 O ATOM 307 CB HIS A 517 5.358 -0.233 3.977 1.00 0.00 C ATOM 308 CG HIS A 517 4.891 1.011 4.668 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.376 2.267 4.366 1.00 0.00 N ATOM 310 CD2 HIS A 517 3.978 1.189 5.651 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.781 3.162 5.134 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.928 2.534 5.923 1.00 0.00 N ATOM 0 H HIS A 517 5.914 -1.788 2.144 1.00 0.00 H new ATOM 0 HA HIS A 517 3.674 -1.544 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.697 -0.949 4.725 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.219 0.008 3.354 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.397 0.416 6.132 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.961 4.227 5.119 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.330 2.976 6.621 1.00 0.00 H new ATOM 320 N ILE A 518 3.944 0.991 1.614 1.00 0.00 N ATOM 321 CA ILE A 518 3.188 2.053 0.962 1.00 0.00 C ATOM 322 C ILE A 518 1.899 1.515 0.351 1.00 0.00 C ATOM 323 O ILE A 518 0.829 2.098 0.520 1.00 0.00 O ATOM 324 CB ILE A 518 4.018 2.739 -0.140 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.263 3.393 0.462 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.174 3.771 -0.874 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.951 4.420 1.528 1.00 0.00 C ATOM 0 H ILE A 518 4.922 0.933 1.330 1.00 0.00 H new ATOM 0 HA ILE A 518 2.944 2.785 1.732 1.00 0.00 H new ATOM 0 HB ILE A 518 4.338 1.983 -0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.899 2.618 0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.834 3.870 -0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.774 4.247 -1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.315 3.280 -1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.828 4.526 -0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.881 4.842 1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.340 5.215 1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.407 3.944 2.344 1.00 0.00 H new ATOM 339 N GLY A 519 2.009 0.397 -0.360 1.00 0.00 N ATOM 340 CA GLY A 519 0.844 -0.202 -0.985 1.00 0.00 C ATOM 341 C GLY A 519 -0.241 -0.542 0.018 1.00 0.00 C ATOM 342 O GLY A 519 -1.430 -0.400 -0.271 1.00 0.00 O ATOM 0 H GLY A 519 2.884 -0.104 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.443 0.484 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.144 -1.108 -1.513 1.00 0.00 H new ATOM 346 N LEU A 520 0.167 -0.993 1.199 1.00 0.00 N ATOM 347 CA LEU A 520 -0.779 -1.356 2.248 1.00 0.00 C ATOM 348 C LEU A 520 -1.416 -0.112 2.861 1.00 0.00 C ATOM 349 O LEU A 520 -2.638 0.023 2.886 1.00 0.00 O ATOM 350 CB LEU A 520 -0.078 -2.172 3.335 1.00 0.00 C ATOM 351 CG LEU A 520 -0.810 -2.277 4.673 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.204 -2.851 4.476 1.00 0.00 C ATOM 353 CD2 LEU A 520 -0.014 -3.129 5.651 1.00 0.00 C ATOM 0 H LEU A 520 1.147 -1.116 1.454 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.566 -1.962 1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.088 -3.180 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.904 -1.733 3.514 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.908 -1.275 5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.709 -2.918 5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.774 -2.202 3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.129 -3.845 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.550 -3.193 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.116 -4.130 5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.963 -2.675 5.817 1.00 0.00 H new ATOM 365 N ASN A 521 -0.577 0.794 3.353 1.00 0.00 N ATOM 366 CA ASN A 521 -1.057 2.027 3.965 1.00 0.00 C ATOM 367 C ASN A 521 -2.004 2.768 3.025 1.00 0.00 C ATOM 368 O ASN A 521 -3.087 3.192 3.427 1.00 0.00 O ATOM 369 CB ASN A 521 0.121 2.930 4.335 1.00 0.00 C ATOM 370 CG ASN A 521 -0.175 3.802 5.540 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.725 3.335 6.537 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.190 5.076 5.452 1.00 0.00 N ATOM 0 H ASN A 521 0.438 0.697 3.340 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.603 1.765 4.871 1.00 0.00 H new ATOM 0 HB2 ASN A 521 0.996 2.314 4.542 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.371 3.564 3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.017 5.711 6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 521 0.643 5.419 4.605 1.00 0.00 H new ATOM 379 N GLN A 522 -1.587 2.918 1.772 1.00 0.00 N ATOM 380 CA GLN A 522 -2.398 3.607 0.775 1.00 0.00 C ATOM 381 C GLN A 522 -3.763 2.943 0.630 1.00 0.00 C ATOM 382 O GLN A 522 -4.737 3.582 0.230 1.00 0.00 O ATOM 383 CB GLN A 522 -1.680 3.624 -0.575 1.00 0.00 C ATOM 384 CG GLN A 522 -0.826 4.862 -0.795 1.00 0.00 C ATOM 385 CD GLN A 522 -1.616 6.022 -1.366 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.832 6.107 -1.190 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.929 6.925 -2.055 1.00 0.00 N ATOM 0 H GLN A 522 -0.693 2.572 1.423 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.547 4.633 1.112 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.049 2.739 -0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.421 3.558 -1.372 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.379 5.163 0.152 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.006 4.618 -1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 522 0.078 6.816 -2.177 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.408 7.728 -2.463 1.00 0.00 H new ATOM 396 N HIS A 523 -3.827 1.656 0.957 1.00 0.00 N ATOM 397 CA HIS A 523 -5.074 0.904 0.863 1.00 0.00 C ATOM 398 C HIS A 523 -5.904 1.067 2.133 1.00 0.00 C ATOM 399 O HIS A 523 -7.134 1.052 2.088 1.00 0.00 O ATOM 400 CB HIS A 523 -4.784 -0.577 0.616 1.00 0.00 C ATOM 401 CG HIS A 523 -5.933 -1.476 0.952 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.932 -1.788 0.054 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.239 -2.133 2.095 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.803 -2.597 0.630 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.405 -2.822 1.870 1.00 0.00 N ATOM 0 H HIS A 523 -3.031 1.112 1.289 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.645 1.300 0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.518 -0.717 -0.432 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.917 -0.873 1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.671 -2.118 3.014 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.689 -3.005 0.167 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.886 -3.412 2.549 1.00 0.00 H new ATOM 413 N ARG A 524 -5.222 1.223 3.263 1.00 0.00 N ATOM 414 CA ARG A 524 -5.897 1.387 4.545 1.00 0.00 C ATOM 415 C ARG A 524 -6.695 2.687 4.577 1.00 0.00 C ATOM 416 O ARG A 524 -7.543 2.885 5.447 1.00 0.00 O ATOM 417 CB ARG A 524 -4.878 1.374 5.687 1.00 0.00 C ATOM 418 CG ARG A 524 -4.563 -0.020 6.205 1.00 0.00 C ATOM 419 CD ARG A 524 -3.173 -0.084 6.820 1.00 0.00 C ATOM 420 NE ARG A 524 -3.050 0.788 7.985 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.892 1.076 8.568 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.763 0.565 8.097 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.861 1.877 9.625 1.00 0.00 N ATOM 0 H ARG A 524 -4.204 1.239 3.317 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.588 0.553 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.955 1.843 5.345 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.258 1.981 6.509 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.305 -0.309 6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.634 -0.738 5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.952 -1.111 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.432 0.202 6.073 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.900 1.198 8.372 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.782 -0.051 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.125 0.788 8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.727 2.272 9.991 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -0.971 2.097 10.072 1.00 0.00 H new ATOM 437 N ARG A 525 -6.418 3.570 3.623 1.00 0.00 N ATOM 438 CA ARG A 525 -7.109 4.851 3.543 1.00 0.00 C ATOM 439 C ARG A 525 -8.620 4.651 3.494 1.00 0.00 C ATOM 440 O ARG A 525 -9.386 5.525 3.902 1.00 0.00 O ATOM 441 CB ARG A 525 -6.646 5.628 2.310 1.00 0.00 C ATOM 442 CG ARG A 525 -5.151 5.901 2.287 1.00 0.00 C ATOM 443 CD ARG A 525 -4.793 6.958 1.254 1.00 0.00 C ATOM 444 NE ARG A 525 -5.492 8.217 1.494 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.212 9.033 2.504 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.251 8.723 3.364 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.893 10.161 2.657 1.00 0.00 N ATOM 0 H ARG A 525 -5.720 3.421 2.895 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.865 5.424 4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.918 5.068 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.181 6.577 2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.825 6.230 3.274 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.615 4.978 2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.717 7.132 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.041 6.590 0.258 1.00 0.00 H new ATOM 0 HE ARG A 525 -6.237 8.485 0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.725 7.856 3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.038 9.351 4.139 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.633 10.403 1.998 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.676 10.786 3.433 1.00 0.00 H new ATOM 461 N ILE A 526 -9.043 3.496 2.991 1.00 0.00 N ATOM 462 CA ILE A 526 -10.463 3.182 2.889 1.00 0.00 C ATOM 463 C ILE A 526 -11.062 2.894 4.262 1.00 0.00 C ATOM 464 O ILE A 526 -12.251 3.119 4.492 1.00 0.00 O ATOM 465 CB ILE A 526 -10.707 1.970 1.971 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.258 0.681 2.661 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.975 2.152 0.649 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.385 -0.548 1.788 1.00 0.00 C ATOM 0 H ILE A 526 -8.423 2.762 2.648 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.950 4.057 2.459 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.775 1.897 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.219 0.789 2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.850 0.537 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.157 1.288 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.338 3.052 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.905 2.247 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.049 -1.424 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.427 -0.681 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.771 -0.426 0.896 1.00 0.00 H new ATOM 480 N HIS A 527 -10.231 2.396 5.172 1.00 0.00 N ATOM 481 CA HIS A 527 -10.678 2.080 6.524 1.00 0.00 C ATOM 482 C HIS A 527 -10.462 3.266 7.459 1.00 0.00 C ATOM 483 O HIS A 527 -11.338 3.613 8.252 1.00 0.00 O ATOM 484 CB HIS A 527 -9.935 0.854 7.055 1.00 0.00 C ATOM 485 CG HIS A 527 -9.923 -0.300 6.101 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.069 -0.943 5.683 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.895 -0.926 5.481 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.747 -1.915 4.848 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.434 -1.925 4.708 1.00 0.00 N ATOM 0 H HIS A 527 -9.245 2.203 4.998 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.745 1.861 6.486 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.907 1.134 7.286 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.397 0.537 7.990 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.847 -0.685 5.577 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.440 -2.587 4.363 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.906 -2.570 4.121 1.00 0.00 H new ATOM 497 N THR A 528 -9.289 3.884 7.362 1.00 0.00 N ATOM 498 CA THR A 528 -8.957 5.029 8.200 1.00 0.00 C ATOM 499 C THR A 528 -9.840 6.227 7.868 1.00 0.00 C ATOM 500 O THR A 528 -9.917 6.654 6.717 1.00 0.00 O ATOM 501 CB THR A 528 -7.480 5.434 8.039 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.234 5.866 6.696 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.560 4.271 8.379 1.00 0.00 C ATOM 0 H THR A 528 -8.553 3.610 6.711 1.00 0.00 H new ATOM 0 HA THR A 528 -9.132 4.727 9.232 1.00 0.00 H new ATOM 0 HB THR A 528 -7.274 6.253 8.728 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.040 6.292 6.337 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.522 4.581 8.258 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.729 3.963 9.411 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.769 3.435 7.712 1.00 0.00 H new