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= -0.0176 X(o=-0.018,f=-0.35) USER MOD Set 1.2: A 521 ASN : amide:sc= 0 X(o=-0.018,f=-0.031) USER MOD Set 2.1: A 507 CYS SG : rot 5:sc= 1.32 USER MOD Set 2.2: A 510 CYS SG : rot -53:sc= 1.19 USER MOD Set 2.3: A 523 HIS : no HD1:sc= -0.623 K(o=-0.6,f=-5.8!) USER MOD Set 2.4: A 527 HIS : no HD1:sc= -2.49 K(o=-0.6,f=-1.3) 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 48:sc= 0.425 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.175 -13.619 -0.681 1.00 0.00 N ATOM 88 CA GLU A 502 5.922 -13.220 0.698 1.00 0.00 C ATOM 89 C GLU A 502 5.122 -11.922 0.750 1.00 0.00 C ATOM 90 O GLU A 502 5.324 -11.021 -0.064 1.00 0.00 O ATOM 91 CB GLU A 502 7.242 -13.049 1.454 1.00 0.00 C ATOM 92 CG GLU A 502 8.017 -14.345 1.625 1.00 0.00 C ATOM 93 CD GLU A 502 7.323 -15.321 2.555 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.852 -14.887 3.627 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.251 -16.519 2.210 1.00 0.00 O ATOM 0 HA GLU A 502 5.338 -14.007 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.865 -12.330 0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.036 -12.626 2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.155 -14.813 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.010 -14.121 2.014 1.00 0.00 H new ATOM 102 N LYS A 503 4.211 -11.833 1.713 1.00 0.00 N ATOM 103 CA LYS A 503 3.379 -10.646 1.874 1.00 0.00 C ATOM 104 C LYS A 503 3.236 -10.278 3.347 1.00 0.00 C ATOM 105 O LYS A 503 2.195 -10.497 3.968 1.00 0.00 O ATOM 106 CB LYS A 503 1.998 -10.879 1.258 1.00 0.00 C ATOM 107 CG LYS A 503 2.000 -10.873 -0.260 1.00 0.00 C ATOM 108 CD LYS A 503 0.665 -11.332 -0.822 1.00 0.00 C ATOM 109 CE LYS A 503 0.839 -12.072 -2.139 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.463 -12.290 -2.829 1.00 0.00 N ATOM 0 H LYS A 503 4.030 -12.570 2.395 1.00 0.00 H new ATOM 0 HA LYS A 503 3.865 -9.819 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.610 -11.835 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.315 -10.108 1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.221 -9.868 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.793 -11.525 -0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.170 -11.982 -0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.016 -10.469 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.504 -11.504 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.318 -13.034 -1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -0.302 -12.797 -3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.089 -12.854 -2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.909 -11.372 -3.028 1.00 0.00 H new ATOM 124 N PRO A 504 4.303 -9.705 3.922 1.00 0.00 N ATOM 125 CA PRO A 504 4.319 -9.293 5.329 1.00 0.00 C ATOM 126 C PRO A 504 3.412 -8.096 5.592 1.00 0.00 C ATOM 127 O PRO A 504 3.085 -7.793 6.740 1.00 0.00 O ATOM 128 CB PRO A 504 5.783 -8.918 5.572 1.00 0.00 C ATOM 129 CG PRO A 504 6.307 -8.545 4.228 1.00 0.00 C ATOM 130 CD PRO A 504 5.577 -9.415 3.243 1.00 0.00 C ATOM 0 HA PRO A 504 3.951 -10.079 5.988 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.868 -8.089 6.274 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.340 -9.753 5.996 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.133 -7.489 4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.383 -8.708 4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.419 -8.902 2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.132 -10.327 3.024 1.00 0.00 H new ATOM 138 N PHE A 505 3.008 -7.418 4.523 1.00 0.00 N ATOM 139 CA PHE A 505 2.139 -6.253 4.639 1.00 0.00 C ATOM 140 C PHE A 505 0.712 -6.597 4.223 1.00 0.00 C ATOM 141 O PHE A 505 0.276 -6.260 3.122 1.00 0.00 O ATOM 142 CB PHE A 505 2.671 -5.106 3.779 1.00 0.00 C ATOM 143 CG PHE A 505 4.072 -4.693 4.129 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.320 -3.915 5.248 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.141 -5.083 3.339 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.608 -3.535 5.574 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.432 -4.706 3.659 1.00 0.00 C ATOM 148 CZ PHE A 505 6.665 -3.930 4.778 1.00 0.00 C ATOM 0 H PHE A 505 3.269 -7.656 3.566 1.00 0.00 H new ATOM 0 HA PHE A 505 2.129 -5.940 5.683 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.640 -5.404 2.731 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.010 -4.246 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.497 -3.602 5.873 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.964 -5.689 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.788 -2.930 6.450 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.257 -5.018 3.035 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.672 -3.633 5.030 1.00 0.00 H new ATOM 158 N ASP A 506 -0.012 -7.269 5.111 1.00 0.00 N ATOM 159 CA ASP A 506 -1.390 -7.658 4.838 1.00 0.00 C ATOM 160 C ASP A 506 -2.363 -6.849 5.691 1.00 0.00 C ATOM 161 O ASP A 506 -2.266 -6.837 6.919 1.00 0.00 O ATOM 162 CB ASP A 506 -1.583 -9.152 5.101 1.00 0.00 C ATOM 163 CG ASP A 506 -0.800 -9.634 6.307 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.336 -9.557 7.432 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.349 -10.087 6.125 1.00 0.00 O ATOM 0 H ASP A 506 0.333 -7.556 6.027 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.598 -7.452 3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.643 -9.357 5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.273 -9.716 4.221 1.00 0.00 H new ATOM 170 N CYS A 507 -3.299 -6.174 5.033 1.00 0.00 N ATOM 171 CA CYS A 507 -4.288 -5.361 5.730 1.00 0.00 C ATOM 172 C CYS A 507 -5.029 -6.186 6.779 1.00 0.00 C ATOM 173 O CYS A 507 -5.765 -7.115 6.446 1.00 0.00 O ATOM 174 CB CYS A 507 -5.286 -4.769 4.733 1.00 0.00 C ATOM 175 SG CYS A 507 -6.351 -3.467 5.431 1.00 0.00 S ATOM 0 H CYS A 507 -3.393 -6.174 4.017 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.764 -4.550 6.235 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.737 -4.359 3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.916 -5.570 4.347 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.977 -3.206 6.648 1.00 0.00 H new ATOM 180 N ILE A 508 -4.829 -5.839 8.045 1.00 0.00 N ATOM 181 CA ILE A 508 -5.479 -6.545 9.142 1.00 0.00 C ATOM 182 C ILE A 508 -6.905 -6.048 9.348 1.00 0.00 C ATOM 183 O ILE A 508 -7.657 -6.601 10.151 1.00 0.00 O ATOM 184 CB ILE A 508 -4.695 -6.384 10.459 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.603 -4.906 10.844 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.306 -6.990 10.326 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.087 -4.679 12.248 1.00 0.00 C ATOM 0 H ILE A 508 -4.222 -5.073 8.337 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.501 -7.600 8.869 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.227 -6.914 11.249 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.949 -4.395 10.138 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.590 -4.452 10.750 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.765 -6.868 11.264 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.393 -8.051 10.092 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.764 -6.485 9.526 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.048 -3.609 12.453 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.754 -5.161 12.963 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.087 -5.103 12.341 1.00 0.00 H new ATOM 199 N ASP A 509 -7.272 -5.001 8.617 1.00 0.00 N ATOM 200 CA ASP A 509 -8.610 -4.430 8.717 1.00 0.00 C ATOM 201 C ASP A 509 -9.619 -5.270 7.940 1.00 0.00 C ATOM 202 O ASP A 509 -10.681 -5.618 8.456 1.00 0.00 O ATOM 203 CB ASP A 509 -8.615 -2.992 8.195 1.00 0.00 C ATOM 204 CG ASP A 509 -7.464 -2.173 8.745 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.308 -2.439 8.357 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.720 -1.265 9.564 1.00 0.00 O ATOM 0 H ASP A 509 -6.662 -4.531 7.949 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.899 -4.427 9.768 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.561 -3.003 7.106 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.558 -2.515 8.463 1.00 0.00 H new ATOM 211 N CYS A 510 -9.280 -5.591 6.696 1.00 0.00 N ATOM 212 CA CYS A 510 -10.156 -6.389 5.846 1.00 0.00 C ATOM 213 C CYS A 510 -9.572 -7.780 5.617 1.00 0.00 C ATOM 214 O CYS A 510 -10.304 -8.764 5.521 1.00 0.00 O ATOM 215 CB CYS A 510 -10.375 -5.688 4.504 1.00 0.00 C ATOM 216 SG CYS A 510 -8.838 -5.309 3.604 1.00 0.00 S ATOM 0 H CYS A 510 -8.405 -5.311 6.254 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.115 -6.496 6.353 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -11.005 -6.318 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.921 -4.760 4.676 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.034 -4.643 4.379 1.00 0.00 H new ATOM 221 N GLY A 511 -8.247 -7.853 5.531 1.00 0.00 N ATOM 222 CA GLY A 511 -7.587 -9.127 5.314 1.00 0.00 C ATOM 223 C GLY A 511 -6.882 -9.194 3.974 1.00 0.00 C ATOM 224 O GLY A 511 -6.595 -10.279 3.468 1.00 0.00 O ATOM 0 H GLY A 511 -7.619 -7.053 5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.863 -9.298 6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.323 -9.929 5.374 1.00 0.00 H new ATOM 228 N LYS A 512 -6.603 -8.031 3.396 1.00 0.00 N ATOM 229 CA LYS A 512 -5.927 -7.960 2.106 1.00 0.00 C ATOM 230 C LYS A 512 -4.434 -8.231 2.258 1.00 0.00 C ATOM 231 O LYS A 512 -3.916 -8.298 3.372 1.00 0.00 O ATOM 232 CB LYS A 512 -6.144 -6.586 1.467 1.00 0.00 C ATOM 233 CG LYS A 512 -7.317 -6.542 0.503 1.00 0.00 C ATOM 234 CD LYS A 512 -7.027 -5.642 -0.687 1.00 0.00 C ATOM 235 CE LYS A 512 -5.940 -6.227 -1.576 1.00 0.00 C ATOM 236 NZ LYS A 512 -5.881 -5.547 -2.900 1.00 0.00 N ATOM 0 H LYS A 512 -6.835 -7.124 3.801 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.354 -8.726 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.304 -5.850 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.238 -6.294 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.539 -7.550 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.204 -6.183 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.938 -5.501 -1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.719 -4.658 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -4.975 -6.136 -1.078 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.124 -7.291 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.128 -5.974 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.794 -5.655 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.680 -4.536 -2.762 1.00 0.00 H new ATOM 250 N ALA A 513 -3.747 -8.385 1.130 1.00 0.00 N ATOM 251 CA ALA A 513 -2.313 -8.645 1.139 1.00 0.00 C ATOM 252 C ALA A 513 -1.570 -7.654 0.250 1.00 0.00 C ATOM 253 O ALA A 513 -2.087 -7.218 -0.779 1.00 0.00 O ATOM 254 CB ALA A 513 -2.032 -10.071 0.691 1.00 0.00 C ATOM 0 H ALA A 513 -4.161 -8.334 0.199 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.953 -8.519 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.957 -10.251 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.524 -10.769 1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.413 -10.217 -0.320 1.00 0.00 H new ATOM 260 N PHE A 514 -0.354 -7.300 0.653 1.00 0.00 N ATOM 261 CA PHE A 514 0.460 -6.358 -0.107 1.00 0.00 C ATOM 262 C PHE A 514 1.946 -6.651 0.078 1.00 0.00 C ATOM 263 O PHE A 514 2.375 -7.087 1.145 1.00 0.00 O ATOM 264 CB PHE A 514 0.154 -4.923 0.325 1.00 0.00 C ATOM 265 CG PHE A 514 -1.297 -4.555 0.200 1.00 0.00 C ATOM 266 CD1 PHE A 514 -1.792 -4.024 -0.980 1.00 0.00 C ATOM 267 CD2 PHE A 514 -2.167 -4.741 1.263 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.127 -3.685 -1.099 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.502 -4.405 1.150 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.983 -3.875 -0.032 1.00 0.00 C ATOM 0 H PHE A 514 0.090 -7.651 1.502 1.00 0.00 H new ATOM 0 HA PHE A 514 0.214 -6.473 -1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.466 -4.790 1.361 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.748 -4.236 -0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.127 -3.873 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.797 -5.153 2.190 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -3.500 -3.272 -2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -4.170 -4.556 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.026 -3.610 -0.121 1.00 0.00 H new ATOM 280 N SER A 515 2.726 -6.408 -0.971 1.00 0.00 N ATOM 281 CA SER A 515 4.163 -6.649 -0.927 1.00 0.00 C ATOM 282 C SER A 515 4.931 -5.337 -0.798 1.00 0.00 C ATOM 283 O SER A 515 6.028 -5.191 -1.335 1.00 0.00 O ATOM 284 CB SER A 515 4.615 -7.396 -2.184 1.00 0.00 C ATOM 285 OG SER A 515 4.004 -6.858 -3.344 1.00 0.00 O ATOM 0 H SER A 515 2.386 -6.044 -1.861 1.00 0.00 H new ATOM 0 HA SER A 515 4.377 -7.262 -0.052 1.00 0.00 H new ATOM 0 HB2 SER A 515 5.699 -7.334 -2.278 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.363 -8.453 -2.093 1.00 0.00 H new ATOM 0 HG SER A 515 4.310 -7.351 -4.134 1.00 0.00 H new ATOM 291 N ASP A 516 4.344 -4.384 -0.081 1.00 0.00 N ATOM 292 CA ASP A 516 4.972 -3.084 0.121 1.00 0.00 C ATOM 293 C ASP A 516 4.196 -2.259 1.143 1.00 0.00 C ATOM 294 O ASP A 516 2.969 -2.174 1.085 1.00 0.00 O ATOM 295 CB ASP A 516 5.061 -2.325 -1.204 1.00 0.00 C ATOM 296 CG ASP A 516 6.479 -2.250 -1.734 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.239 -1.371 -1.274 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.830 -3.069 -2.608 1.00 0.00 O ATOM 0 H ASP A 516 3.435 -4.488 0.369 1.00 0.00 H new ATOM 0 HA ASP A 516 5.979 -3.250 0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.426 -2.814 -1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.673 -1.315 -1.068 1.00 0.00 H new ATOM 303 N HIS A 517 4.919 -1.652 2.079 1.00 0.00 N ATOM 304 CA HIS A 517 4.299 -0.834 3.115 1.00 0.00 C ATOM 305 C HIS A 517 3.387 0.223 2.498 1.00 0.00 C ATOM 306 O HIS A 517 2.208 0.316 2.842 1.00 0.00 O ATOM 307 CB HIS A 517 5.370 -0.162 3.974 1.00 0.00 C ATOM 308 CG HIS A 517 4.903 1.098 4.636 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.379 2.347 4.298 1.00 0.00 N ATOM 310 CD2 HIS A 517 3.997 1.296 5.622 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.787 3.259 5.047 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.943 2.648 5.859 1.00 0.00 N ATOM 0 H HIS A 517 5.935 -1.711 2.141 1.00 0.00 H new ATOM 0 HA HIS A 517 3.696 -1.486 3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.703 -0.863 4.739 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.235 0.064 3.351 1.00 0.00 H new ATOM 0 HD1 HIS A 517 6.079 2.537 3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.424 0.533 6.128 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.963 4.324 5.003 1.00 0.00 H new ATOM 320 N ILE A 518 3.941 1.016 1.588 1.00 0.00 N ATOM 321 CA ILE A 518 3.177 2.066 0.924 1.00 0.00 C ATOM 322 C ILE A 518 1.882 1.516 0.337 1.00 0.00 C ATOM 323 O ILE A 518 0.812 2.096 0.515 1.00 0.00 O ATOM 324 CB ILE A 518 3.994 2.732 -0.199 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.275 3.348 0.369 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.160 3.789 -0.906 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.024 4.366 1.459 1.00 0.00 C ATOM 0 H ILE A 518 4.915 0.952 1.293 1.00 0.00 H new ATOM 0 HA ILE A 518 2.941 2.812 1.683 1.00 0.00 H new ATOM 0 HB ILE A 518 4.271 1.970 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.907 2.553 0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.830 3.823 -0.440 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.752 4.250 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.275 3.324 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.855 4.551 -0.189 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.976 4.761 1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.418 5.181 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.497 3.891 2.286 1.00 0.00 H new ATOM 339 N GLY A 519 1.987 0.390 -0.363 1.00 0.00 N ATOM 340 CA GLY A 519 0.816 -0.221 -0.964 1.00 0.00 C ATOM 341 C GLY A 519 -0.256 -0.548 0.056 1.00 0.00 C ATOM 342 O GLY A 519 -1.448 -0.380 -0.209 1.00 0.00 O ATOM 0 H GLY A 519 2.862 -0.109 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.404 0.452 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.111 -1.134 -1.481 1.00 0.00 H new ATOM 346 N LEU A 520 0.165 -1.017 1.225 1.00 0.00 N ATOM 347 CA LEU A 520 -0.768 -1.369 2.289 1.00 0.00 C ATOM 348 C LEU A 520 -1.398 -0.120 2.898 1.00 0.00 C ATOM 349 O LEU A 520 -2.619 0.029 2.908 1.00 0.00 O ATOM 350 CB LEU A 520 -0.053 -2.175 3.376 1.00 0.00 C ATOM 351 CG LEU A 520 -0.783 -2.293 4.714 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.177 -2.866 4.513 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.015 -3.154 5.682 1.00 0.00 C ATOM 0 H LEU A 520 1.147 -1.162 1.460 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.561 -1.978 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.129 -3.180 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.921 -1.721 3.555 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.881 -1.295 5.142 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.681 -2.943 5.476 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.748 -2.211 3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.102 -3.856 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.519 -3.227 6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.145 -4.151 5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.992 -2.702 5.851 1.00 0.00 H new ATOM 365 N ASN A 521 -0.555 0.775 3.402 1.00 0.00 N ATOM 366 CA ASN A 521 -1.029 2.013 4.010 1.00 0.00 C ATOM 367 C ASN A 521 -1.962 2.762 3.064 1.00 0.00 C ATOM 368 O ASN A 521 -3.026 3.230 3.468 1.00 0.00 O ATOM 369 CB ASN A 521 0.155 2.905 4.389 1.00 0.00 C ATOM 370 CG ASN A 521 -0.113 3.721 5.640 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.016 4.557 5.667 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.674 3.481 6.682 1.00 0.00 N ATOM 0 H ASN A 521 0.459 0.666 3.402 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.585 1.756 4.911 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.038 2.285 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.380 3.577 3.561 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.542 3.999 7.551 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.410 2.778 6.614 1.00 0.00 H new ATOM 379 N GLN A 522 -1.556 2.869 1.803 1.00 0.00 N ATOM 380 CA GLN A 522 -2.356 3.562 0.800 1.00 0.00 C ATOM 381 C GLN A 522 -3.728 2.912 0.655 1.00 0.00 C ATOM 382 O GLN A 522 -4.687 3.553 0.225 1.00 0.00 O ATOM 383 CB GLN A 522 -1.633 3.561 -0.548 1.00 0.00 C ATOM 384 CG GLN A 522 -0.648 4.707 -0.711 1.00 0.00 C ATOM 385 CD GLN A 522 -0.633 5.269 -2.119 1.00 0.00 C ATOM 386 OE1 GLN A 522 0.005 4.714 -3.014 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.338 6.376 -2.323 1.00 0.00 N ATOM 0 H GLN A 522 -0.679 2.485 1.452 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.495 4.592 1.129 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.101 2.617 -0.665 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.372 3.612 -1.347 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.902 5.502 -0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.352 4.361 -0.452 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -1.852 6.803 -1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.365 6.800 -3.251 1.00 0.00 H new ATOM 396 N HIS A 523 -3.814 1.635 1.016 1.00 0.00 N ATOM 397 CA HIS A 523 -5.070 0.899 0.926 1.00 0.00 C ATOM 398 C HIS A 523 -5.891 1.068 2.200 1.00 0.00 C ATOM 399 O HIS A 523 -7.122 1.052 2.164 1.00 0.00 O ATOM 400 CB HIS A 523 -4.798 -0.585 0.674 1.00 0.00 C ATOM 401 CG HIS A 523 -5.957 -1.472 1.011 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.959 -1.775 0.114 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.269 -2.124 2.156 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.838 -2.573 0.692 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.442 -2.801 1.931 1.00 0.00 N ATOM 0 H HIS A 523 -3.030 1.089 1.373 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.641 1.304 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.537 -0.725 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.933 -0.892 1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.701 -2.113 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.729 -2.971 0.230 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.929 -3.385 2.611 1.00 0.00 H new ATOM 413 N ARG A 524 -5.203 1.229 3.326 1.00 0.00 N ATOM 414 CA ARG A 524 -5.869 1.400 4.611 1.00 0.00 C ATOM 415 C ARG A 524 -6.669 2.698 4.641 1.00 0.00 C ATOM 416 O ARG A 524 -7.513 2.899 5.515 1.00 0.00 O ATOM 417 CB ARG A 524 -4.843 1.394 5.746 1.00 0.00 C ATOM 418 CG ARG A 524 -4.548 0.007 6.293 1.00 0.00 C ATOM 419 CD ARG A 524 -3.125 -0.094 6.819 1.00 0.00 C ATOM 420 NE ARG A 524 -2.946 0.653 8.062 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.805 0.688 8.741 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.747 0.022 8.300 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.721 1.390 9.863 1.00 0.00 N ATOM 0 H ARG A 524 -4.184 1.245 3.374 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.558 0.566 4.748 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.915 1.839 5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.207 2.025 6.557 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.250 -0.226 7.093 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.701 -0.734 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.874 -1.141 6.986 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.433 0.283 6.066 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.741 1.176 8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.808 -0.519 7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.128 0.051 8.823 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.533 1.904 10.205 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -0.844 1.416 10.384 1.00 0.00 H new ATOM 437 N ARG A 525 -6.397 3.577 3.682 1.00 0.00 N ATOM 438 CA ARG A 525 -7.091 4.857 3.600 1.00 0.00 C ATOM 439 C ARG A 525 -8.602 4.655 3.562 1.00 0.00 C ATOM 440 O ARG A 525 -9.366 5.530 3.972 1.00 0.00 O ATOM 441 CB ARG A 525 -6.637 5.628 2.358 1.00 0.00 C ATOM 442 CG ARG A 525 -5.130 5.801 2.266 1.00 0.00 C ATOM 443 CD ARG A 525 -4.743 6.695 1.098 1.00 0.00 C ATOM 444 NE ARG A 525 -4.993 8.106 1.382 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.280 8.819 2.247 1.00 0.00 C ATOM 446 NH1 ARG A 525 -3.278 8.257 2.908 1.00 0.00 N ATOM 447 NH2 ARG A 525 -4.569 10.098 2.451 1.00 0.00 N ATOM 0 H ARG A 525 -5.701 3.427 2.951 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.842 5.435 4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.989 5.107 1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.108 6.611 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.754 6.231 3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.657 4.826 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.687 6.553 0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.305 6.398 0.213 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.757 8.569 0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.052 7.274 2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -2.732 8.807 3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.339 10.534 1.944 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -4.021 10.645 3.115 1.00 0.00 H new ATOM 461 N ILE A 526 -9.027 3.497 3.067 1.00 0.00 N ATOM 462 CA ILE A 526 -10.447 3.181 2.977 1.00 0.00 C ATOM 463 C ILE A 526 -11.039 2.910 4.356 1.00 0.00 C ATOM 464 O ILE A 526 -12.226 3.141 4.591 1.00 0.00 O ATOM 465 CB ILE A 526 -10.695 1.958 2.075 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.238 0.678 2.777 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.975 2.125 0.746 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.371 -0.562 1.921 1.00 0.00 C ATOM 0 H ILE A 526 -8.408 2.763 2.722 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.937 4.051 2.539 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.765 1.881 1.879 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.197 0.791 3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.821 0.545 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.160 1.252 0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.344 3.018 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.904 2.224 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.029 -1.431 2.483 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.415 -0.700 1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.765 -0.450 1.022 1.00 0.00 H new ATOM 480 N HIS A 527 -10.204 2.420 5.267 1.00 0.00 N ATOM 481 CA HIS A 527 -10.644 2.120 6.624 1.00 0.00 C ATOM 482 C HIS A 527 -10.439 3.323 7.540 1.00 0.00 C ATOM 483 O HIS A 527 -11.320 3.678 8.324 1.00 0.00 O ATOM 484 CB HIS A 527 -9.885 0.911 7.173 1.00 0.00 C ATOM 485 CG HIS A 527 -9.848 -0.252 6.230 1.00 0.00 C ATOM 486 ND1 HIS A 527 -10.983 -0.897 5.786 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.804 -0.884 5.646 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.638 -1.877 4.970 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.321 -1.891 4.868 1.00 0.00 N ATOM 0 H HIS A 527 -9.219 2.222 5.090 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.708 1.887 6.592 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.864 1.210 7.408 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.348 0.596 8.108 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.759 -0.642 5.769 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.317 -2.552 4.471 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.777 -2.543 4.303 1.00 0.00 H new ATOM 497 N THR A 528 -9.270 3.947 7.437 1.00 0.00 N ATOM 498 CA THR A 528 -8.949 5.109 8.257 1.00 0.00 C ATOM 499 C THR A 528 -9.750 6.329 7.819 1.00 0.00 C ATOM 500 O THR A 528 -9.376 7.023 6.874 1.00 0.00 O ATOM 501 CB THR A 528 -7.447 5.444 8.192 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.053 5.670 6.834 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.615 4.317 8.785 1.00 0.00 C ATOM 0 H THR A 528 -8.529 3.667 6.794 1.00 0.00 H new ATOM 0 HA THR A 528 -9.213 4.855 9.284 1.00 0.00 H new ATOM 0 HB THR A 528 -7.274 6.348 8.775 1.00 0.00 H new ATOM 0 HG1 THR A 528 -7.688 6.283 6.407 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.558 4.576 8.728 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.896 4.167 9.827 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.794 3.399 8.225 1.00 0.00 H new