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= -0.0204 K(o=-0.036,f=-0.99) USER MOD Set 1.2: A 521 ASN : amide:sc= -0.0154 K(o=-0.036,f=-0.72) USER MOD Set 2.1: A 507 CYS SG : rot 8:sc= 1.15 USER MOD Set 2.2: A 510 CYS SG : rot -52:sc= 1.2 USER MOD Set 2.3: A 523 HIS : no HD1:sc= -0.55 K(o=-0.28,f=-5.5!) USER MOD Set 2.4: A 527 HIS : no HD1:sc= -2.08 K(o=-0.28,f=-0.84) 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 -47:sc= 1.03 USER MOD Single : A 522 GLN : amide:sc= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.361 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.922 -13.211 -0.349 1.00 0.00 N ATOM 88 CA GLU A 502 5.937 -13.243 0.725 1.00 0.00 C ATOM 89 C GLU A 502 5.133 -11.947 0.765 1.00 0.00 C ATOM 90 O GLU A 502 5.323 -11.058 -0.066 1.00 0.00 O ATOM 91 CB GLU A 502 6.626 -13.470 2.073 1.00 0.00 C ATOM 92 CG GLU A 502 7.294 -14.829 2.193 1.00 0.00 C ATOM 93 CD GLU A 502 7.858 -15.081 3.578 1.00 0.00 C ATOM 94 OE1 GLU A 502 7.077 -15.453 4.479 1.00 0.00 O ATOM 95 OE2 GLU A 502 9.081 -14.907 3.760 1.00 0.00 O ATOM 0 HA GLU A 502 5.253 -14.069 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.374 -12.692 2.225 1.00 0.00 H new ATOM 0 HB3 GLU A 502 5.890 -13.364 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 502 6.571 -15.608 1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 502 8.097 -14.901 1.459 1.00 0.00 H new ATOM 102 N LYS A 503 4.232 -11.846 1.736 1.00 0.00 N ATOM 103 CA LYS A 503 3.398 -10.660 1.887 1.00 0.00 C ATOM 104 C LYS A 503 3.245 -10.285 3.358 1.00 0.00 C ATOM 105 O LYS A 503 2.201 -10.502 3.973 1.00 0.00 O ATOM 106 CB LYS A 503 2.020 -10.897 1.265 1.00 0.00 C ATOM 107 CG LYS A 503 1.917 -10.438 -0.179 1.00 0.00 C ATOM 108 CD LYS A 503 0.834 -11.194 -0.930 1.00 0.00 C ATOM 109 CE LYS A 503 1.369 -12.485 -1.530 1.00 0.00 C ATOM 110 NZ LYS A 503 0.318 -13.536 -1.614 1.00 0.00 N ATOM 0 H LYS A 503 4.061 -12.573 2.431 1.00 0.00 H new ATOM 0 HA LYS A 503 3.887 -9.835 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.785 -11.960 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.269 -10.375 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 503 1.702 -9.370 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.876 -10.584 -0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.010 -11.420 -0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.431 -10.563 -1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.764 -12.286 -2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 503 2.199 -12.850 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.723 -14.400 -2.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.041 -13.745 -0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.463 -13.199 -2.212 1.00 0.00 H new ATOM 124 N PRO A 504 4.309 -9.708 3.936 1.00 0.00 N ATOM 125 CA PRO A 504 4.317 -9.289 5.340 1.00 0.00 C ATOM 126 C PRO A 504 3.407 -8.091 5.593 1.00 0.00 C ATOM 127 O PRO A 504 3.079 -7.779 6.738 1.00 0.00 O ATOM 128 CB PRO A 504 5.779 -8.911 5.590 1.00 0.00 C ATOM 129 CG PRO A 504 6.310 -8.543 4.248 1.00 0.00 C ATOM 130 CD PRO A 504 5.586 -9.419 3.262 1.00 0.00 C ATOM 0 HA PRO A 504 3.946 -10.073 6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.859 -8.079 6.289 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.335 -9.744 6.021 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.135 -7.488 4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.387 -8.705 4.197 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.432 -8.911 2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.144 -10.331 3.050 1.00 0.00 H new ATOM 138 N PHE A 505 3.001 -7.425 4.517 1.00 0.00 N ATOM 139 CA PHE A 505 2.129 -6.261 4.623 1.00 0.00 C ATOM 140 C PHE A 505 0.703 -6.610 4.205 1.00 0.00 C ATOM 141 O PHE A 505 0.268 -6.273 3.104 1.00 0.00 O ATOM 142 CB PHE A 505 2.661 -5.118 3.756 1.00 0.00 C ATOM 143 CG PHE A 505 4.083 -4.745 4.064 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.390 -3.999 5.190 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.114 -5.140 3.225 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.698 -3.654 5.476 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.423 -4.799 3.506 1.00 0.00 C ATOM 148 CZ PHE A 505 6.716 -4.054 4.632 1.00 0.00 C ATOM 0 H PHE A 505 3.262 -7.671 3.562 1.00 0.00 H new ATOM 0 HA PHE A 505 2.116 -5.942 5.665 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.588 -5.404 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.026 -4.243 3.893 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.598 -3.683 5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.891 -5.721 2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.924 -3.073 6.358 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.217 -5.115 2.846 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.739 -3.785 4.852 1.00 0.00 H new ATOM 158 N ASP A 506 -0.017 -7.287 5.092 1.00 0.00 N ATOM 159 CA ASP A 506 -1.394 -7.682 4.816 1.00 0.00 C ATOM 160 C ASP A 506 -2.371 -6.879 5.669 1.00 0.00 C ATOM 161 O ASP A 506 -2.285 -6.880 6.898 1.00 0.00 O ATOM 162 CB ASP A 506 -1.580 -9.178 5.078 1.00 0.00 C ATOM 163 CG ASP A 506 -0.813 -9.652 6.296 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.344 -9.525 7.419 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.319 -10.152 6.127 1.00 0.00 O ATOM 0 H ASP A 506 0.329 -7.574 6.008 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.602 -7.476 3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.640 -9.391 5.214 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.252 -9.741 4.204 1.00 0.00 H new ATOM 170 N CYS A 507 -3.298 -6.192 5.010 1.00 0.00 N ATOM 171 CA CYS A 507 -4.290 -5.382 5.706 1.00 0.00 C ATOM 172 C CYS A 507 -5.044 -6.215 6.739 1.00 0.00 C ATOM 173 O CYS A 507 -5.744 -7.167 6.392 1.00 0.00 O ATOM 174 CB CYS A 507 -5.277 -4.776 4.706 1.00 0.00 C ATOM 175 SG CYS A 507 -6.364 -3.498 5.416 1.00 0.00 S ATOM 0 H CYS A 507 -3.383 -6.180 3.994 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.767 -4.578 6.224 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.718 -4.342 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.894 -5.573 4.292 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.980 -3.227 6.628 1.00 0.00 H new ATOM 180 N ILE A 508 -4.896 -5.849 8.008 1.00 0.00 N ATOM 181 CA ILE A 508 -5.563 -6.561 9.090 1.00 0.00 C ATOM 182 C ILE A 508 -7.000 -6.079 9.262 1.00 0.00 C ATOM 183 O ILE A 508 -7.793 -6.699 9.971 1.00 0.00 O ATOM 184 CB ILE A 508 -4.813 -6.388 10.424 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.782 -4.914 10.830 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.400 -6.943 10.313 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.193 -4.676 12.203 1.00 0.00 C ATOM 0 H ILE A 508 -4.320 -5.064 8.311 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.566 -7.617 8.818 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.342 -6.946 11.196 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.204 -4.355 10.094 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.797 -4.518 10.806 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.883 -6.813 11.264 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.444 -8.004 10.065 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.860 -6.410 9.530 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.203 -3.609 12.423 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.784 -5.206 12.949 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.166 -5.041 12.227 1.00 0.00 H new ATOM 199 N ASP A 509 -7.328 -4.971 8.607 1.00 0.00 N ATOM 200 CA ASP A 509 -8.670 -4.407 8.684 1.00 0.00 C ATOM 201 C ASP A 509 -9.666 -5.266 7.911 1.00 0.00 C ATOM 202 O ASP A 509 -10.726 -5.623 8.426 1.00 0.00 O ATOM 203 CB ASP A 509 -8.679 -2.979 8.138 1.00 0.00 C ATOM 204 CG ASP A 509 -7.552 -2.136 8.704 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.383 -2.392 8.346 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.839 -1.222 9.505 1.00 0.00 O ATOM 0 H ASP A 509 -6.683 -4.446 8.017 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.969 -4.389 9.732 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.597 -3.008 7.051 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.634 -2.509 8.373 1.00 0.00 H new ATOM 211 N CYS A 510 -9.319 -5.594 6.671 1.00 0.00 N ATOM 212 CA CYS A 510 -10.182 -6.409 5.825 1.00 0.00 C ATOM 213 C CYS A 510 -9.586 -7.799 5.619 1.00 0.00 C ATOM 214 O CYS A 510 -10.310 -8.791 5.541 1.00 0.00 O ATOM 215 CB CYS A 510 -10.396 -5.728 4.471 1.00 0.00 C ATOM 216 SG CYS A 510 -8.853 -5.335 3.585 1.00 0.00 S ATOM 0 H CYS A 510 -8.445 -5.307 6.230 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.144 -6.516 6.326 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -11.008 -6.376 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.959 -4.807 4.624 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.058 -4.672 4.371 1.00 0.00 H new ATOM 221 N GLY A 511 -8.261 -7.861 5.531 1.00 0.00 N ATOM 222 CA GLY A 511 -7.590 -9.133 5.336 1.00 0.00 C ATOM 223 C GLY A 511 -6.893 -9.220 3.993 1.00 0.00 C ATOM 224 O GLY A 511 -6.607 -10.313 3.502 1.00 0.00 O ATOM 0 H GLY A 511 -7.641 -7.054 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.859 -9.281 6.131 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.318 -9.941 5.417 1.00 0.00 H new ATOM 228 N LYS A 512 -6.618 -8.066 3.395 1.00 0.00 N ATOM 229 CA LYS A 512 -5.950 -8.014 2.100 1.00 0.00 C ATOM 230 C LYS A 512 -4.458 -8.296 2.245 1.00 0.00 C ATOM 231 O LYS A 512 -3.946 -8.420 3.357 1.00 0.00 O ATOM 232 CB LYS A 512 -6.160 -6.646 1.448 1.00 0.00 C ATOM 233 CG LYS A 512 -7.339 -6.602 0.490 1.00 0.00 C ATOM 234 CD LYS A 512 -7.068 -5.677 -0.684 1.00 0.00 C ATOM 235 CE LYS A 512 -5.996 -6.242 -1.604 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.585 -7.013 -2.734 1.00 0.00 N ATOM 0 H LYS A 512 -6.848 -7.153 3.787 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.387 -8.783 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.309 -5.900 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.254 -6.367 0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.548 -7.607 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.229 -6.266 1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.988 -5.524 -1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.754 -4.701 -0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.389 -5.427 -1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.330 -6.888 -1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.822 -7.381 -3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.144 -7.806 -2.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.201 -6.391 -3.295 1.00 0.00 H new ATOM 250 N ALA A 513 -3.766 -8.393 1.115 1.00 0.00 N ATOM 251 CA ALA A 513 -2.332 -8.657 1.117 1.00 0.00 C ATOM 252 C ALA A 513 -1.590 -7.661 0.233 1.00 0.00 C ATOM 253 O ALA A 513 -2.108 -7.221 -0.794 1.00 0.00 O ATOM 254 CB ALA A 513 -2.056 -10.081 0.659 1.00 0.00 C ATOM 0 H ALA A 513 -4.175 -8.293 0.186 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.967 -8.539 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.981 -10.263 0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.547 -10.782 1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.441 -10.219 -0.351 1.00 0.00 H new ATOM 260 N PHE A 514 -0.374 -7.309 0.638 1.00 0.00 N ATOM 261 CA PHE A 514 0.439 -6.363 -0.118 1.00 0.00 C ATOM 262 C PHE A 514 1.926 -6.652 0.071 1.00 0.00 C ATOM 263 O PHE A 514 2.356 -7.073 1.144 1.00 0.00 O ATOM 264 CB PHE A 514 0.128 -4.929 0.316 1.00 0.00 C ATOM 265 CG PHE A 514 -1.327 -4.572 0.206 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.192 -4.800 1.264 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.829 -4.008 -0.956 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.531 -4.473 1.165 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.167 -3.678 -1.061 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.019 -3.910 0.001 1.00 0.00 C ATOM 0 H PHE A 514 0.070 -7.664 1.485 1.00 0.00 H new ATOM 0 HA PHE A 514 0.195 -6.476 -1.174 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.451 -4.792 1.348 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.710 -4.239 -0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.816 -5.238 2.176 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.167 -3.824 -1.789 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.195 -4.657 1.996 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.546 -3.239 -1.972 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.065 -3.652 -0.078 1.00 0.00 H new ATOM 280 N SER A 515 2.705 -6.423 -0.982 1.00 0.00 N ATOM 281 CA SER A 515 4.142 -6.663 -0.935 1.00 0.00 C ATOM 282 C SER A 515 4.908 -5.349 -0.806 1.00 0.00 C ATOM 283 O SER A 515 6.038 -5.228 -1.280 1.00 0.00 O ATOM 284 CB SER A 515 4.598 -7.411 -2.189 1.00 0.00 C ATOM 285 OG SER A 515 5.984 -7.698 -2.137 1.00 0.00 O ATOM 0 H SER A 515 2.365 -6.072 -1.877 1.00 0.00 H new ATOM 0 HA SER A 515 4.354 -7.276 -0.059 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.035 -8.339 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.381 -6.811 -3.073 1.00 0.00 H new ATOM 0 HG SER A 515 6.474 -6.896 -1.860 1.00 0.00 H new ATOM 291 N ASP A 516 4.284 -4.369 -0.163 1.00 0.00 N ATOM 292 CA ASP A 516 4.906 -3.064 0.030 1.00 0.00 C ATOM 293 C ASP A 516 4.146 -2.248 1.072 1.00 0.00 C ATOM 294 O ASP A 516 2.921 -2.142 1.019 1.00 0.00 O ATOM 295 CB ASP A 516 4.959 -2.300 -1.294 1.00 0.00 C ATOM 296 CG ASP A 516 6.248 -2.545 -2.053 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.326 -2.226 -1.509 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.179 -3.056 -3.191 1.00 0.00 O ATOM 0 H ASP A 516 3.348 -4.453 0.234 1.00 0.00 H new ATOM 0 HA ASP A 516 5.922 -3.223 0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.113 -2.596 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.853 -1.233 -1.099 1.00 0.00 H new ATOM 303 N HIS A 517 4.882 -1.675 2.019 1.00 0.00 N ATOM 304 CA HIS A 517 4.278 -0.870 3.074 1.00 0.00 C ATOM 305 C HIS A 517 3.362 0.199 2.484 1.00 0.00 C ATOM 306 O HIS A 517 2.181 0.274 2.824 1.00 0.00 O ATOM 307 CB HIS A 517 5.362 -0.214 3.929 1.00 0.00 C ATOM 308 CG HIS A 517 4.901 1.024 4.635 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.375 2.283 4.334 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.003 1.190 5.633 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.789 3.171 5.118 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.951 2.533 5.915 1.00 0.00 N ATOM 0 H HIS A 517 5.897 -1.753 2.077 1.00 0.00 H new ATOM 0 HA HIS A 517 3.680 -1.530 3.703 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.715 -0.933 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.213 0.035 3.294 1.00 0.00 H new ATOM 0 HD1 HIS A 517 6.070 2.496 3.618 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.433 0.411 6.118 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.965 4.236 5.109 1.00 0.00 H new ATOM 320 N ILE A 518 3.916 1.023 1.601 1.00 0.00 N ATOM 321 CA ILE A 518 3.149 2.087 0.965 1.00 0.00 C ATOM 322 C ILE A 518 1.855 1.549 0.365 1.00 0.00 C ATOM 323 O ILE A 518 0.788 2.138 0.533 1.00 0.00 O ATOM 324 CB ILE A 518 3.963 2.785 -0.140 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.242 3.389 0.442 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.125 3.858 -0.819 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.989 4.374 1.562 1.00 0.00 C ATOM 0 H ILE A 518 4.892 0.974 1.310 1.00 0.00 H new ATOM 0 HA ILE A 518 2.912 2.813 1.743 1.00 0.00 H new ATOM 0 HB ILE A 518 4.242 2.043 -0.888 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.878 2.585 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.793 3.890 -0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.715 4.342 -1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.241 3.402 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.818 4.600 -0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.940 4.762 1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.379 5.198 1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.466 3.873 2.376 1.00 0.00 H new ATOM 339 N GLY A 519 1.957 0.423 -0.336 1.00 0.00 N ATOM 340 CA GLY A 519 0.787 -0.178 -0.949 1.00 0.00 C ATOM 341 C GLY A 519 -0.285 -0.524 0.064 1.00 0.00 C ATOM 342 O GLY A 519 -1.477 -0.368 -0.204 1.00 0.00 O ATOM 0 H GLY A 519 2.829 -0.083 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.375 0.508 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.084 -1.081 -1.482 1.00 0.00 H new ATOM 346 N LEU A 520 0.137 -0.997 1.232 1.00 0.00 N ATOM 347 CA LEU A 520 -0.797 -1.368 2.289 1.00 0.00 C ATOM 348 C LEU A 520 -1.430 -0.130 2.916 1.00 0.00 C ATOM 349 O LEU A 520 -2.652 0.010 2.938 1.00 0.00 O ATOM 350 CB LEU A 520 -0.081 -2.189 3.364 1.00 0.00 C ATOM 351 CG LEU A 520 -0.809 -2.323 4.702 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.206 -2.887 4.495 1.00 0.00 C ATOM 353 CD2 LEU A 520 -0.013 -3.201 5.656 1.00 0.00 C ATOM 0 H LEU A 520 1.119 -1.132 1.471 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.588 -1.972 1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.099 -3.189 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.894 -1.738 3.547 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.902 -1.331 5.145 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.709 -2.975 5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.776 -2.220 3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.136 -3.871 4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.546 -3.285 6.603 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.111 -4.192 5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.966 -2.755 5.829 1.00 0.00 H new ATOM 365 N ASN A 521 -0.590 0.766 3.423 1.00 0.00 N ATOM 366 CA ASN A 521 -1.067 1.993 4.049 1.00 0.00 C ATOM 367 C ASN A 521 -2.001 2.754 3.112 1.00 0.00 C ATOM 368 O ASN A 521 -3.059 3.227 3.526 1.00 0.00 O ATOM 369 CB ASN A 521 0.114 2.883 4.443 1.00 0.00 C ATOM 370 CG ASN A 521 -0.167 3.698 5.690 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.322 3.933 6.045 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.892 4.134 6.362 1.00 0.00 N ATOM 0 H ASN A 521 0.425 0.665 3.412 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.623 1.721 4.946 1.00 0.00 H new ATOM 0 HB2 ASN A 521 0.994 2.262 4.609 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.350 3.556 3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.766 4.688 7.209 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.832 3.915 6.031 1.00 0.00 H new ATOM 379 N GLN A 522 -1.601 2.866 1.850 1.00 0.00 N ATOM 380 CA GLN A 522 -2.402 3.569 0.855 1.00 0.00 C ATOM 381 C GLN A 522 -3.773 2.918 0.701 1.00 0.00 C ATOM 382 O GLN A 522 -4.737 3.566 0.292 1.00 0.00 O ATOM 383 CB GLN A 522 -1.679 3.587 -0.493 1.00 0.00 C ATOM 384 CG GLN A 522 -0.696 4.737 -0.640 1.00 0.00 C ATOM 385 CD GLN A 522 -0.641 5.280 -2.055 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.742 6.488 -2.273 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.480 4.389 -3.026 1.00 0.00 N ATOM 0 H GLN A 522 -0.728 2.479 1.492 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.543 4.594 1.197 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.146 2.645 -0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.418 3.647 -1.292 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.976 5.539 0.042 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.298 4.400 -0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.401 3.397 -2.800 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.436 4.696 -3.998 1.00 0.00 H new ATOM 396 N HIS A 523 -3.853 1.633 1.031 1.00 0.00 N ATOM 397 CA HIS A 523 -5.107 0.894 0.929 1.00 0.00 C ATOM 398 C HIS A 523 -5.936 1.055 2.200 1.00 0.00 C ATOM 399 O HIS A 523 -7.166 1.048 2.154 1.00 0.00 O ATOM 400 CB HIS A 523 -4.830 -0.587 0.671 1.00 0.00 C ATOM 401 CG HIS A 523 -5.986 -1.479 1.006 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.988 -1.782 0.108 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.295 -2.136 2.148 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.864 -2.586 0.685 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.466 -2.817 1.923 1.00 0.00 N ATOM 0 H HIS A 523 -3.065 1.082 1.371 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.674 1.301 0.092 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.570 -0.722 -0.379 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.963 -0.894 1.257 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.726 -2.126 3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.754 -2.986 0.223 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.950 -3.405 2.601 1.00 0.00 H new ATOM 413 N ARG A 524 -5.255 1.199 3.332 1.00 0.00 N ATOM 414 CA ARG A 524 -5.929 1.360 4.614 1.00 0.00 C ATOM 415 C ARG A 524 -6.720 2.664 4.653 1.00 0.00 C ATOM 416 O ARG A 524 -7.568 2.861 5.524 1.00 0.00 O ATOM 417 CB ARG A 524 -4.911 1.333 5.756 1.00 0.00 C ATOM 418 CG ARG A 524 -4.568 -0.068 6.234 1.00 0.00 C ATOM 419 CD ARG A 524 -3.171 -0.127 6.831 1.00 0.00 C ATOM 420 NE ARG A 524 -3.106 0.522 8.138 1.00 0.00 N ATOM 421 CZ ARG A 524 -2.077 0.399 8.969 1.00 0.00 C ATOM 422 NH1 ARG A 524 -1.033 -0.346 8.632 1.00 0.00 N ATOM 423 NH2 ARG A 524 -2.092 1.020 10.141 1.00 0.00 N ATOM 0 H ARG A 524 -4.237 1.207 3.387 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.625 0.530 4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.998 1.830 5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.304 1.908 6.595 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.297 -0.388 6.979 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.638 -0.766 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.862 -1.168 6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.466 0.353 6.152 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.894 1.101 8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -1.019 -0.827 7.732 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -0.244 -0.438 9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.894 1.592 10.405 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.302 0.925 10.779 1.00 0.00 H new ATOM 437 N ARG A 525 -6.436 3.550 3.705 1.00 0.00 N ATOM 438 CA ARG A 525 -7.120 4.836 3.632 1.00 0.00 C ATOM 439 C ARG A 525 -8.633 4.646 3.583 1.00 0.00 C ATOM 440 O ARG A 525 -9.393 5.522 3.998 1.00 0.00 O ATOM 441 CB ARG A 525 -6.653 5.617 2.402 1.00 0.00 C ATOM 442 CG ARG A 525 -5.156 5.877 2.378 1.00 0.00 C ATOM 443 CD ARG A 525 -4.792 6.941 1.353 1.00 0.00 C ATOM 444 NE ARG A 525 -5.290 8.260 1.733 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.956 9.381 1.104 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.129 9.342 0.069 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.451 10.543 1.509 1.00 0.00 N ATOM 0 H ARG A 525 -5.737 3.402 2.977 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.872 5.402 4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.932 5.065 1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.179 6.571 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.825 6.194 3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.628 4.952 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.708 6.981 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.203 6.664 0.382 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.930 8.324 2.525 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.748 8.450 -0.246 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -3.874 10.204 -0.413 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.089 10.576 2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.194 11.403 1.025 1.00 0.00 H new ATOM 461 N ILE A 526 -9.063 3.496 3.074 1.00 0.00 N ATOM 462 CA ILE A 526 -10.485 3.191 2.971 1.00 0.00 C ATOM 463 C ILE A 526 -11.085 2.902 4.343 1.00 0.00 C ATOM 464 O ILE A 526 -12.271 3.136 4.575 1.00 0.00 O ATOM 465 CB ILE A 526 -10.736 1.984 2.048 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.293 0.690 2.733 1.00 0.00 C ATOM 467 CG2 ILE A 526 -10.006 2.168 0.726 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.431 -0.535 1.856 1.00 0.00 C ATOM 0 H ILE A 526 -8.447 2.761 2.727 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.967 4.070 2.544 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.805 1.917 1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.253 0.790 3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.883 0.547 3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.193 1.307 0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.366 3.072 0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.935 2.257 0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.099 -1.416 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.475 -0.660 1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.819 -0.413 0.962 1.00 0.00 H new ATOM 480 N HIS A 527 -10.257 2.392 5.249 1.00 0.00 N ATOM 481 CA HIS A 527 -10.706 2.072 6.600 1.00 0.00 C ATOM 482 C HIS A 527 -10.483 3.253 7.540 1.00 0.00 C ATOM 483 O HIS A 527 -11.357 3.603 8.334 1.00 0.00 O ATOM 484 CB HIS A 527 -9.970 0.840 7.127 1.00 0.00 C ATOM 485 CG HIS A 527 -9.967 -0.311 6.168 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.118 -0.948 5.754 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.945 -0.939 5.541 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.804 -1.918 4.915 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.491 -1.934 4.768 1.00 0.00 N ATOM 0 H HIS A 527 -9.273 2.191 5.073 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.774 1.858 6.560 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.940 1.113 7.358 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.433 0.523 8.062 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.895 -0.702 5.632 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.502 -2.585 4.431 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.968 -2.580 4.177 1.00 0.00 H new ATOM 497 N THR A 528 -9.306 3.864 7.446 1.00 0.00 N ATOM 498 CA THR A 528 -8.967 5.004 8.289 1.00 0.00 C ATOM 499 C THR A 528 -9.753 6.244 7.879 1.00 0.00 C ATOM 500 O THR A 528 -10.109 6.408 6.713 1.00 0.00 O ATOM 501 CB THR A 528 -7.461 5.320 8.226 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.082 5.635 6.882 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.639 4.143 8.729 1.00 0.00 C ATOM 0 H THR A 528 -8.571 3.588 6.794 1.00 0.00 H new ATOM 0 HA THR A 528 -9.231 4.732 9.311 1.00 0.00 H new ATOM 0 HB THR A 528 -7.265 6.179 8.868 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.123 5.836 6.851 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.579 4.390 8.675 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.909 3.926 9.763 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.840 3.268 8.110 1.00 0.00 H new