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 40:sc= 0.541 USER MOD Set 1.2: A 510 CYS SG : rot -54:sc= 1.2 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.635 K(o=-1.7,f=-6.6!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.8 K(o=-1.7,f=-2.3) USER MOD Single : A 503 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.893) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot -53:sc= 0.125 USER MOD Single : A 517 HIS : no HD1:sc= -0.0385 X(o=-0.039,f=-0.43) USER MOD Single : A 521 ASN : amide:sc= -0.125 K(o=-0.12,f=-2!) USER MOD Single : A 522 GLN : amide:sc= -0.229 K(o=-0.23,f=-2.8!) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.476 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.617 -13.850 -0.688 1.00 0.00 N ATOM 88 CA GLU A 502 5.940 -13.085 0.511 1.00 0.00 C ATOM 89 C GLU A 502 5.128 -11.794 0.568 1.00 0.00 C ATOM 90 O GLU A 502 5.221 -10.949 -0.322 1.00 0.00 O ATOM 91 CB GLU A 502 7.435 -12.762 0.548 1.00 0.00 C ATOM 92 CG GLU A 502 8.321 -13.992 0.654 1.00 0.00 C ATOM 93 CD GLU A 502 8.604 -14.624 -0.695 1.00 0.00 C ATOM 94 OE1 GLU A 502 8.810 -13.874 -1.671 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.619 -15.871 -0.773 1.00 0.00 O ATOM 0 HA GLU A 502 5.685 -13.693 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.701 -12.209 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.636 -12.106 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 502 9.264 -13.717 1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.842 -14.726 1.302 1.00 0.00 H new ATOM 102 N LYS A 503 4.331 -11.650 1.621 1.00 0.00 N ATOM 103 CA LYS A 503 3.502 -10.463 1.797 1.00 0.00 C ATOM 104 C LYS A 503 3.288 -10.163 3.277 1.00 0.00 C ATOM 105 O LYS A 503 2.217 -10.403 3.836 1.00 0.00 O ATOM 106 CB LYS A 503 2.151 -10.652 1.104 1.00 0.00 C ATOM 107 CG LYS A 503 2.228 -10.571 -0.411 1.00 0.00 C ATOM 108 CD LYS A 503 0.858 -10.732 -1.048 1.00 0.00 C ATOM 109 CE LYS A 503 0.245 -12.084 -0.718 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.972 -12.356 -1.533 1.00 0.00 N ATOM 0 H LYS A 503 4.241 -12.341 2.366 1.00 0.00 H new ATOM 0 HA LYS A 503 4.021 -9.618 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.739 -11.621 1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.457 -9.893 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.656 -9.612 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.897 -11.346 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.198 -9.937 -0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.943 -10.624 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 503 0.981 -12.869 -0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 503 -0.012 -12.117 0.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -1.666 -12.874 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.387 -11.456 -1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.714 -12.928 -2.362 1.00 0.00 H new ATOM 124 N PRO A 504 4.330 -9.626 3.930 1.00 0.00 N ATOM 125 CA PRO A 504 4.279 -9.280 5.353 1.00 0.00 C ATOM 126 C PRO A 504 3.367 -8.090 5.628 1.00 0.00 C ATOM 127 O PRO A 504 2.995 -7.832 6.773 1.00 0.00 O ATOM 128 CB PRO A 504 5.732 -8.928 5.684 1.00 0.00 C ATOM 129 CG PRO A 504 6.323 -8.496 4.387 1.00 0.00 C ATOM 130 CD PRO A 504 5.637 -9.314 3.327 1.00 0.00 C ATOM 0 HA PRO A 504 3.874 -10.093 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.787 -8.133 6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.263 -9.787 6.095 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.164 -7.430 4.221 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.400 -8.664 4.374 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.528 -8.756 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.198 -10.219 3.092 1.00 0.00 H new ATOM 138 N PHE A 505 3.010 -7.367 4.572 1.00 0.00 N ATOM 139 CA PHE A 505 2.141 -6.203 4.700 1.00 0.00 C ATOM 140 C PHE A 505 0.713 -6.541 4.280 1.00 0.00 C ATOM 141 O PHE A 505 0.273 -6.178 3.190 1.00 0.00 O ATOM 142 CB PHE A 505 2.673 -5.046 3.852 1.00 0.00 C ATOM 143 CG PHE A 505 4.059 -4.611 4.234 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.262 -3.775 5.320 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.159 -5.039 3.509 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.536 -3.372 5.674 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.436 -4.640 3.858 1.00 0.00 C ATOM 148 CZ PHE A 505 6.624 -3.806 4.942 1.00 0.00 C ATOM 0 H PHE A 505 3.309 -7.567 3.618 1.00 0.00 H new ATOM 0 HA PHE A 505 2.132 -5.902 5.748 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.670 -5.343 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 505 1.996 -4.197 3.944 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.415 -3.434 5.897 1.00 0.00 H new ATOM 0 HD2 PHE A 505 5.017 -5.692 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.680 -2.719 6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.285 -4.980 3.284 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.620 -3.493 5.217 1.00 0.00 H new ATOM 158 N ASP A 506 -0.004 -7.239 5.154 1.00 0.00 N ATOM 159 CA ASP A 506 -1.382 -7.627 4.875 1.00 0.00 C ATOM 160 C ASP A 506 -2.358 -6.806 5.712 1.00 0.00 C ATOM 161 O ASP A 506 -2.244 -6.746 6.937 1.00 0.00 O ATOM 162 CB ASP A 506 -1.581 -9.118 5.153 1.00 0.00 C ATOM 163 CG ASP A 506 -0.843 -9.579 6.394 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.308 -9.269 7.511 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.200 -10.250 6.249 1.00 0.00 O ATOM 0 H ASP A 506 0.346 -7.548 6.061 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.582 -7.432 3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.645 -9.324 5.269 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.237 -9.694 4.294 1.00 0.00 H new ATOM 170 N CYS A 507 -3.316 -6.173 5.044 1.00 0.00 N ATOM 171 CA CYS A 507 -4.311 -5.354 5.725 1.00 0.00 C ATOM 172 C CYS A 507 -5.051 -6.165 6.784 1.00 0.00 C ATOM 173 O CYS A 507 -5.811 -7.079 6.462 1.00 0.00 O ATOM 174 CB CYS A 507 -5.308 -4.781 4.716 1.00 0.00 C ATOM 175 SG CYS A 507 -6.387 -3.479 5.394 1.00 0.00 S ATOM 0 H CYS A 507 -3.424 -6.212 4.031 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.792 -4.533 6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.757 -4.376 3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.930 -5.591 4.335 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.696 -2.709 6.181 1.00 0.00 H new ATOM 180 N ILE A 508 -4.825 -5.825 8.048 1.00 0.00 N ATOM 181 CA ILE A 508 -5.471 -6.520 9.154 1.00 0.00 C ATOM 182 C ILE A 508 -6.897 -6.020 9.360 1.00 0.00 C ATOM 183 O ILE A 508 -7.617 -6.509 10.231 1.00 0.00 O ATOM 184 CB ILE A 508 -4.683 -6.346 10.466 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.592 -4.865 10.839 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.294 -6.951 10.334 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.069 -4.625 12.238 1.00 0.00 C ATOM 0 H ILE A 508 -4.199 -5.072 8.332 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.494 -7.578 8.891 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.212 -6.870 11.262 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.943 -4.358 10.125 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.580 -4.414 10.747 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.750 -6.820 11.269 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.380 -8.014 10.110 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.755 -6.453 9.528 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.031 -3.553 12.434 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.731 -5.103 12.961 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.068 -5.046 12.329 1.00 0.00 H new ATOM 199 N ASP A 509 -7.298 -5.045 8.552 1.00 0.00 N ATOM 200 CA ASP A 509 -8.640 -4.480 8.643 1.00 0.00 C ATOM 201 C ASP A 509 -9.639 -5.325 7.859 1.00 0.00 C ATOM 202 O ASP A 509 -10.710 -5.666 8.362 1.00 0.00 O ATOM 203 CB ASP A 509 -8.647 -3.043 8.122 1.00 0.00 C ATOM 204 CG ASP A 509 -7.469 -2.236 8.630 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.939 -2.575 9.709 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.076 -1.265 7.949 1.00 0.00 O ATOM 0 H ASP A 509 -6.714 -4.629 7.827 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.938 -4.479 9.692 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.632 -3.055 7.032 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.574 -2.555 8.423 1.00 0.00 H new ATOM 211 N CYS A 510 -9.283 -5.657 6.623 1.00 0.00 N ATOM 212 CA CYS A 510 -10.148 -6.460 5.767 1.00 0.00 C ATOM 213 C CYS A 510 -9.562 -7.853 5.554 1.00 0.00 C ATOM 214 O CYS A 510 -10.293 -8.837 5.455 1.00 0.00 O ATOM 215 CB CYS A 510 -10.351 -5.768 4.418 1.00 0.00 C ATOM 216 SG CYS A 510 -8.802 -5.388 3.537 1.00 0.00 S ATOM 0 H CYS A 510 -8.401 -5.382 6.191 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.113 -6.563 6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.970 -6.404 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.903 -4.842 4.576 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.020 -4.697 4.312 1.00 0.00 H new ATOM 221 N GLY A 511 -8.236 -7.926 5.483 1.00 0.00 N ATOM 222 CA GLY A 511 -7.574 -9.202 5.282 1.00 0.00 C ATOM 223 C GLY A 511 -6.847 -9.274 3.954 1.00 0.00 C ATOM 224 O GLY A 511 -6.548 -10.361 3.459 1.00 0.00 O ATOM 0 H GLY A 511 -7.609 -7.125 5.561 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.864 -9.371 6.091 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.312 -10.003 5.333 1.00 0.00 H new ATOM 228 N LYS A 512 -6.562 -8.114 3.373 1.00 0.00 N ATOM 229 CA LYS A 512 -5.866 -8.048 2.093 1.00 0.00 C ATOM 230 C LYS A 512 -4.372 -8.295 2.274 1.00 0.00 C ATOM 231 O LYS A 512 -3.869 -8.325 3.397 1.00 0.00 O ATOM 232 CB LYS A 512 -6.093 -6.686 1.435 1.00 0.00 C ATOM 233 CG LYS A 512 -7.262 -6.666 0.465 1.00 0.00 C ATOM 234 CD LYS A 512 -7.000 -5.733 -0.705 1.00 0.00 C ATOM 235 CE LYS A 512 -5.896 -6.264 -1.606 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.443 -6.990 -2.785 1.00 0.00 N ATOM 0 H LYS A 512 -6.803 -7.205 3.769 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.270 -8.828 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.264 -5.941 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.187 -6.392 0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.445 -7.674 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.165 -6.350 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.915 -5.608 -1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.723 -4.748 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.275 -5.435 -1.946 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.251 -6.932 -1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.659 -7.336 -3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.015 -7.796 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.038 -6.346 -3.344 1.00 0.00 H new ATOM 250 N ALA A 513 -3.667 -8.470 1.161 1.00 0.00 N ATOM 251 CA ALA A 513 -2.229 -8.710 1.196 1.00 0.00 C ATOM 252 C ALA A 513 -1.487 -7.737 0.286 1.00 0.00 C ATOM 253 O ALA A 513 -1.960 -7.405 -0.801 1.00 0.00 O ATOM 254 CB ALA A 513 -1.924 -10.146 0.798 1.00 0.00 C ATOM 0 H ALA A 513 -4.068 -8.450 0.223 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.883 -8.546 2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.847 -10.311 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.415 -10.828 1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.291 -10.329 -0.212 1.00 0.00 H new ATOM 260 N PHE A 514 -0.323 -7.283 0.737 1.00 0.00 N ATOM 261 CA PHE A 514 0.484 -6.347 -0.037 1.00 0.00 C ATOM 262 C PHE A 514 1.972 -6.616 0.164 1.00 0.00 C ATOM 263 O PHE A 514 2.403 -7.005 1.250 1.00 0.00 O ATOM 264 CB PHE A 514 0.156 -4.907 0.363 1.00 0.00 C ATOM 265 CG PHE A 514 -1.300 -4.564 0.227 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.174 -4.769 1.283 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.795 -4.037 -0.955 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.515 -4.455 1.162 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.134 -3.720 -1.081 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.995 -3.930 -0.022 1.00 0.00 C ATOM 0 H PHE A 514 0.083 -7.548 1.634 1.00 0.00 H new ATOM 0 HA PHE A 514 0.247 -6.487 -1.092 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.464 -4.746 1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.741 -4.225 -0.254 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.803 -5.179 2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.127 -3.872 -1.787 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.186 -4.620 1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.507 -3.308 -2.007 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.042 -3.684 -0.119 1.00 0.00 H new ATOM 280 N SER A 515 2.753 -6.406 -0.891 1.00 0.00 N ATOM 281 CA SER A 515 4.193 -6.630 -0.833 1.00 0.00 C ATOM 282 C SER A 515 4.944 -5.308 -0.706 1.00 0.00 C ATOM 283 O SER A 515 5.996 -5.118 -1.317 1.00 0.00 O ATOM 284 CB SER A 515 4.665 -7.380 -2.080 1.00 0.00 C ATOM 285 OG SER A 515 5.955 -7.934 -1.885 1.00 0.00 O ATOM 0 H SER A 515 2.413 -6.081 -1.796 1.00 0.00 H new ATOM 0 HA SER A 515 4.406 -7.235 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.958 -8.174 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.683 -6.700 -2.932 1.00 0.00 H new ATOM 0 HG SER A 515 6.570 -7.233 -1.585 1.00 0.00 H new ATOM 291 N ASP A 516 4.395 -4.398 0.091 1.00 0.00 N ATOM 292 CA ASP A 516 5.012 -3.093 0.300 1.00 0.00 C ATOM 293 C ASP A 516 4.203 -2.262 1.291 1.00 0.00 C ATOM 294 O ASP A 516 2.976 -2.197 1.206 1.00 0.00 O ATOM 295 CB ASP A 516 5.138 -2.346 -1.028 1.00 0.00 C ATOM 296 CG ASP A 516 6.582 -2.142 -1.443 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.433 -2.971 -1.058 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.861 -1.154 -2.154 1.00 0.00 O ATOM 0 H ASP A 516 3.524 -4.540 0.603 1.00 0.00 H new ATOM 0 HA ASP A 516 6.008 -3.251 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.615 -2.902 -1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.647 -1.377 -0.944 1.00 0.00 H new ATOM 303 N HIS A 517 4.898 -1.628 2.230 1.00 0.00 N ATOM 304 CA HIS A 517 4.244 -0.801 3.238 1.00 0.00 C ATOM 305 C HIS A 517 3.315 0.219 2.584 1.00 0.00 C ATOM 306 O HIS A 517 2.132 0.296 2.915 1.00 0.00 O ATOM 307 CB HIS A 517 5.287 -0.082 4.094 1.00 0.00 C ATOM 308 CG HIS A 517 4.783 1.183 4.716 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.232 2.434 4.349 1.00 0.00 N ATOM 310 CD2 HIS A 517 3.860 1.387 5.686 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.609 3.352 5.066 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.771 2.742 5.885 1.00 0.00 N ATOM 0 H HIS A 517 5.914 -1.671 2.314 1.00 0.00 H new ATOM 0 HA HIS A 517 3.648 -1.453 3.877 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.625 -0.755 4.882 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.156 0.147 3.477 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.298 0.625 6.206 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.759 4.419 4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.157 3.203 6.556 1.00 0.00 H new ATOM 320 N ILE A 518 3.860 0.999 1.657 1.00 0.00 N ATOM 321 CA ILE A 518 3.080 2.012 0.957 1.00 0.00 C ATOM 322 C ILE A 518 1.805 1.417 0.370 1.00 0.00 C ATOM 323 O ILE A 518 0.707 1.918 0.607 1.00 0.00 O ATOM 324 CB ILE A 518 3.895 2.669 -0.173 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.160 3.319 0.392 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.048 3.697 -0.908 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.882 4.353 1.461 1.00 0.00 C ATOM 0 H ILE A 518 4.838 0.949 1.373 1.00 0.00 H new ATOM 0 HA ILE A 518 2.817 2.772 1.693 1.00 0.00 H new ATOM 0 HB ILE A 518 4.192 1.897 -0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.803 2.543 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.712 3.789 -0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.638 4.153 -1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.174 3.208 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.724 4.468 -0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.824 4.772 1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.264 5.149 1.045 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.357 3.884 2.293 1.00 0.00 H new ATOM 339 N GLY A 519 1.959 0.341 -0.397 1.00 0.00 N ATOM 340 CA GLY A 519 0.812 -0.307 -1.005 1.00 0.00 C ATOM 341 C GLY A 519 -0.267 -0.642 0.005 1.00 0.00 C ATOM 342 O GLY A 519 -1.458 -0.583 -0.305 1.00 0.00 O ATOM 0 H GLY A 519 2.858 -0.093 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.396 0.344 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.136 -1.221 -1.502 1.00 0.00 H new ATOM 346 N LEU A 520 0.148 -0.998 1.216 1.00 0.00 N ATOM 347 CA LEU A 520 -0.792 -1.346 2.275 1.00 0.00 C ATOM 348 C LEU A 520 -1.431 -0.095 2.870 1.00 0.00 C ATOM 349 O LEU A 520 -2.653 0.042 2.885 1.00 0.00 O ATOM 350 CB LEU A 520 -0.083 -2.142 3.372 1.00 0.00 C ATOM 351 CG LEU A 520 -0.826 -2.260 4.703 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.209 -2.856 4.491 1.00 0.00 C ATOM 353 CD2 LEU A 520 -0.027 -3.099 5.688 1.00 0.00 C ATOM 0 H LEU A 520 1.129 -1.053 1.489 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.580 -1.961 1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.110 -3.147 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.886 -1.680 3.560 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.944 -1.260 5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.723 -2.932 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.783 -2.215 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.114 -3.848 4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.572 -3.172 6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.123 -4.098 5.277 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.941 -2.630 5.864 1.00 0.00 H new ATOM 365 N ASN A 521 -0.594 0.815 3.357 1.00 0.00 N ATOM 366 CA ASN A 521 -1.077 2.056 3.952 1.00 0.00 C ATOM 367 C ASN A 521 -2.019 2.786 2.998 1.00 0.00 C ATOM 368 O ASN A 521 -3.088 3.246 3.398 1.00 0.00 O ATOM 369 CB ASN A 521 0.100 2.963 4.317 1.00 0.00 C ATOM 370 CG ASN A 521 -0.197 3.840 5.518 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.280 3.771 6.098 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.767 4.671 5.896 1.00 0.00 N ATOM 0 H ASN A 521 0.421 0.717 3.351 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.628 1.805 4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 521 0.977 2.350 4.526 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.348 3.593 3.463 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.625 5.286 6.697 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.650 4.694 5.385 1.00 0.00 H new ATOM 379 N GLN A 522 -1.613 2.886 1.736 1.00 0.00 N ATOM 380 CA GLN A 522 -2.421 3.560 0.726 1.00 0.00 C ATOM 381 C GLN A 522 -3.786 2.894 0.588 1.00 0.00 C ATOM 382 O GLN A 522 -4.754 3.522 0.158 1.00 0.00 O ATOM 383 CB GLN A 522 -1.699 3.554 -0.622 1.00 0.00 C ATOM 384 CG GLN A 522 -0.869 4.802 -0.873 1.00 0.00 C ATOM 385 CD GLN A 522 -1.657 5.899 -1.561 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.861 5.767 -1.784 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.982 6.990 -1.901 1.00 0.00 N ATOM 0 H GLN A 522 -0.731 2.510 1.389 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.571 4.591 1.045 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.050 2.680 -0.673 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.436 3.451 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.486 5.176 0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.005 4.542 -1.485 1.00 0.00 H new ATOM 0 HE21 GLN A 522 0.015 7.057 -1.697 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.460 7.761 -2.366 1.00 0.00 H new ATOM 396 N HIS A 523 -3.857 1.618 0.955 1.00 0.00 N ATOM 397 CA HIS A 523 -5.104 0.866 0.872 1.00 0.00 C ATOM 398 C HIS A 523 -5.928 1.038 2.145 1.00 0.00 C ATOM 399 O HIS A 523 -7.158 1.010 2.108 1.00 0.00 O ATOM 400 CB HIS A 523 -4.816 -0.616 0.632 1.00 0.00 C ATOM 401 CG HIS A 523 -5.969 -1.512 0.966 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.961 -1.830 0.062 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.285 -2.159 2.112 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.837 -2.633 0.638 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.450 -2.849 1.882 1.00 0.00 N ATOM 0 H HIS A 523 -3.065 1.083 1.313 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.680 1.256 0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.545 -0.760 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.953 -0.911 1.228 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.725 -2.137 3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.720 -3.043 0.171 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.937 -3.433 2.562 1.00 0.00 H new ATOM 413 N ARG A 524 -5.241 1.215 3.269 1.00 0.00 N ATOM 414 CA ARG A 524 -5.909 1.389 4.553 1.00 0.00 C ATOM 415 C ARG A 524 -6.719 2.681 4.573 1.00 0.00 C ATOM 416 O ARG A 524 -7.563 2.882 5.447 1.00 0.00 O ATOM 417 CB ARG A 524 -4.883 1.399 5.688 1.00 0.00 C ATOM 418 CG ARG A 524 -4.582 0.019 6.249 1.00 0.00 C ATOM 419 CD ARG A 524 -3.145 -0.082 6.738 1.00 0.00 C ATOM 420 NE ARG A 524 -2.858 0.883 7.796 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.349 0.793 9.027 1.00 0.00 C ATOM 422 NH1 ARG A 524 -4.147 -0.214 9.353 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.041 1.711 9.934 1.00 0.00 N ATOM 0 H ARG A 524 -4.222 1.242 3.316 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.591 0.551 4.697 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.957 1.844 5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.250 2.037 6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.264 -0.197 7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.760 -0.734 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.958 -1.091 7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.465 0.083 5.902 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.247 1.670 7.578 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.385 -0.922 8.658 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.523 -0.281 10.299 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.427 2.487 9.686 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.419 1.641 10.879 1.00 0.00 H new ATOM 437 N ARG A 525 -6.456 3.554 3.606 1.00 0.00 N ATOM 438 CA ARG A 525 -7.159 4.828 3.515 1.00 0.00 C ATOM 439 C ARG A 525 -8.670 4.613 3.481 1.00 0.00 C ATOM 440 O ARG A 525 -9.439 5.485 3.885 1.00 0.00 O ATOM 441 CB ARG A 525 -6.714 5.592 2.267 1.00 0.00 C ATOM 442 CG ARG A 525 -5.211 5.805 2.187 1.00 0.00 C ATOM 443 CD ARG A 525 -4.840 6.737 1.044 1.00 0.00 C ATOM 444 NE ARG A 525 -5.485 6.351 -0.208 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.491 7.113 -1.297 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.888 8.293 -1.287 1.00 0.00 N ATOM 447 NH2 ARG A 525 -6.100 6.692 -2.398 1.00 0.00 N ATOM 0 H ARG A 525 -5.761 3.402 2.875 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.912 5.415 4.399 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -7.043 5.048 1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.211 6.562 2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.851 6.221 3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.713 4.845 2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -5.127 7.757 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -3.758 6.734 0.910 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.957 5.447 -0.249 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.418 8.618 -0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.894 8.876 -2.124 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.564 5.784 -2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -6.105 7.277 -3.234 1.00 0.00 H new ATOM 461 N ILE A 526 -9.086 3.449 2.995 1.00 0.00 N ATOM 462 CA ILE A 526 -10.504 3.120 2.909 1.00 0.00 C ATOM 463 C ILE A 526 -11.090 2.850 4.290 1.00 0.00 C ATOM 464 O ILE A 526 -12.278 3.071 4.526 1.00 0.00 O ATOM 465 CB ILE A 526 -10.743 1.892 2.012 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.275 0.618 2.719 1.00 0.00 C ATOM 467 CG2 ILE A 526 -10.026 2.059 0.681 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.400 -0.626 1.867 1.00 0.00 C ATOM 0 H ILE A 526 -8.462 2.718 2.655 1.00 0.00 H new ATOM 0 HA ILE A 526 -11.003 3.983 2.468 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.812 1.806 1.818 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.234 0.740 3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.856 0.484 3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.205 1.182 0.059 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.403 2.947 0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.956 2.167 0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.050 -1.490 2.432 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.443 -0.773 1.588 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.796 -0.512 0.967 1.00 0.00 H new ATOM 480 N HIS A 527 -10.249 2.371 5.201 1.00 0.00 N ATOM 481 CA HIS A 527 -10.683 2.073 6.561 1.00 0.00 C ATOM 482 C HIS A 527 -10.481 3.279 7.473 1.00 0.00 C ATOM 483 O HIS A 527 -11.361 3.631 8.260 1.00 0.00 O ATOM 484 CB HIS A 527 -9.917 0.869 7.111 1.00 0.00 C ATOM 485 CG HIS A 527 -9.876 -0.296 6.170 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.009 -0.948 5.730 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.830 -0.924 5.583 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.661 -1.928 4.915 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.345 -1.934 4.808 1.00 0.00 N ATOM 0 H HIS A 527 -9.263 2.181 5.022 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.746 1.836 6.533 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.897 1.173 7.344 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.377 0.553 8.047 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.785 -0.677 5.702 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.338 -2.609 4.420 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.799 -2.583 4.242 1.00 0.00 H new ATOM 497 N THR A 528 -9.316 3.909 7.363 1.00 0.00 N ATOM 498 CA THR A 528 -8.997 5.075 8.178 1.00 0.00 C ATOM 499 C THR A 528 -9.947 6.229 7.882 1.00 0.00 C ATOM 500 O THR A 528 -10.610 6.250 6.846 1.00 0.00 O ATOM 501 CB THR A 528 -7.549 5.544 7.946 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.397 6.020 6.604 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.565 4.412 8.201 1.00 0.00 C ATOM 0 H THR A 528 -8.577 3.631 6.717 1.00 0.00 H new ATOM 0 HA THR A 528 -9.110 4.773 9.219 1.00 0.00 H new ATOM 0 HB THR A 528 -7.337 6.353 8.645 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.474 6.318 6.465 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.549 4.768 8.031 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.662 4.071 9.232 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.778 3.585 7.524 1.00 0.00 H new