USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 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 1:sc= 1.35 USER MOD Set 1.2: A 510 CYS SG : rot -54:sc= 1.21 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.482 K(o=-0.38,f=-5.7!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.47 X(o=-0.38,f=-0.83) 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 -53:sc= 0.0757 USER MOD Single : A 517 HIS : no HD1:sc= -0.0118 X(o=-0.012,f=-0.33) USER MOD Single : A 521 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.2) USER MOD Single : A 522 GLN : amide:sc= -0.0669 K(o=-0.067,f=-0.78) USER MOD Single : A 528 THR OG1 : rot 27:sc= 0.727 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.697 -13.904 -0.668 1.00 0.00 N ATOM 88 CA GLU A 502 5.768 -13.281 0.648 1.00 0.00 C ATOM 89 C GLU A 502 4.964 -11.984 0.680 1.00 0.00 C ATOM 90 O GLU A 502 5.050 -11.164 -0.234 1.00 0.00 O ATOM 91 CB GLU A 502 7.224 -13.001 1.028 1.00 0.00 C ATOM 92 CG GLU A 502 8.099 -14.243 1.039 1.00 0.00 C ATOM 93 CD GLU A 502 8.053 -14.976 2.366 1.00 0.00 C ATOM 94 OE1 GLU A 502 8.431 -14.371 3.391 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.641 -16.155 2.379 1.00 0.00 O ATOM 0 HA GLU A 502 5.338 -13.973 1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.641 -12.279 0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.251 -12.539 2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 502 7.778 -14.917 0.245 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.129 -13.960 0.820 1.00 0.00 H new ATOM 102 N LYS A 503 4.182 -11.805 1.740 1.00 0.00 N ATOM 103 CA LYS A 503 3.363 -10.609 1.893 1.00 0.00 C ATOM 104 C LYS A 503 3.214 -10.237 3.365 1.00 0.00 C ATOM 105 O LYS A 503 2.166 -10.444 3.979 1.00 0.00 O ATOM 106 CB LYS A 503 1.983 -10.826 1.269 1.00 0.00 C ATOM 107 CG LYS A 503 1.995 -10.817 -0.250 1.00 0.00 C ATOM 108 CD LYS A 503 0.674 -11.303 -0.821 1.00 0.00 C ATOM 109 CE LYS A 503 0.865 -11.979 -2.170 1.00 0.00 C ATOM 110 NZ LYS A 503 1.205 -13.422 -2.025 1.00 0.00 N ATOM 0 H LYS A 503 4.099 -12.474 2.506 1.00 0.00 H new ATOM 0 HA LYS A 503 3.863 -9.789 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.582 -11.779 1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.307 -10.048 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.197 -9.807 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.804 -11.451 -0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.211 -12.002 -0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 503 -0.009 -10.460 -0.929 1.00 0.00 H new ATOM 0 HE2 LYS A 503 -0.047 -11.878 -2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.658 -11.473 -2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 1.327 -13.846 -2.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 2.089 -13.518 -1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 0.437 -13.911 -1.522 1.00 0.00 H new ATOM 124 N PRO A 504 4.284 -9.674 3.946 1.00 0.00 N ATOM 125 CA PRO A 504 4.295 -9.261 5.352 1.00 0.00 C ATOM 126 C PRO A 504 3.399 -8.053 5.608 1.00 0.00 C ATOM 127 O PRO A 504 3.070 -7.744 6.754 1.00 0.00 O ATOM 128 CB PRO A 504 5.761 -8.901 5.605 1.00 0.00 C ATOM 129 CG PRO A 504 6.298 -8.535 4.264 1.00 0.00 C ATOM 130 CD PRO A 504 5.565 -9.399 3.275 1.00 0.00 C ATOM 0 HA PRO A 504 3.914 -10.043 6.009 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.850 -8.072 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.307 -9.741 6.034 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.136 -7.478 4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.373 -8.709 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.419 -8.886 2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.112 -10.317 3.061 1.00 0.00 H new ATOM 138 N PHE A 505 3.007 -7.375 4.535 1.00 0.00 N ATOM 139 CA PHE A 505 2.149 -6.201 4.644 1.00 0.00 C ATOM 140 C PHE A 505 0.716 -6.536 4.241 1.00 0.00 C ATOM 141 O PHE A 505 0.264 -6.172 3.155 1.00 0.00 O ATOM 142 CB PHE A 505 2.686 -5.068 3.767 1.00 0.00 C ATOM 143 CG PHE A 505 4.099 -4.677 4.091 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.380 -3.902 5.205 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.148 -5.085 3.282 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.680 -3.542 5.506 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.449 -4.728 3.579 1.00 0.00 C ATOM 148 CZ PHE A 505 6.716 -3.954 4.691 1.00 0.00 C ATOM 0 H PHE A 505 3.270 -7.618 3.580 1.00 0.00 H new ATOM 0 HA PHE A 505 2.149 -5.877 5.685 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.632 -5.372 2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.042 -4.196 3.879 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.574 -3.576 5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.946 -5.689 2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.886 -2.939 6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.257 -5.054 2.941 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.732 -3.672 4.923 1.00 0.00 H new ATOM 158 N ASP A 506 0.007 -7.231 5.123 1.00 0.00 N ATOM 159 CA ASP A 506 -1.376 -7.615 4.861 1.00 0.00 C ATOM 160 C ASP A 506 -2.339 -6.788 5.707 1.00 0.00 C ATOM 161 O ASP A 506 -2.207 -6.719 6.929 1.00 0.00 O ATOM 162 CB ASP A 506 -1.577 -9.104 5.146 1.00 0.00 C ATOM 163 CG ASP A 506 -0.836 -9.561 6.388 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.233 -9.153 7.500 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.140 -10.327 6.248 1.00 0.00 O ATOM 0 H ASP A 506 0.367 -7.540 6.026 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.588 -7.423 3.809 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.641 -9.308 5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.236 -9.684 4.289 1.00 0.00 H new ATOM 170 N CYS A 507 -3.307 -6.160 5.048 1.00 0.00 N ATOM 171 CA CYS A 507 -4.292 -5.336 5.737 1.00 0.00 C ATOM 172 C CYS A 507 -5.029 -6.144 6.801 1.00 0.00 C ATOM 173 O CYS A 507 -5.786 -7.063 6.484 1.00 0.00 O ATOM 174 CB CYS A 507 -5.294 -4.757 4.736 1.00 0.00 C ATOM 175 SG CYS A 507 -6.329 -3.417 5.410 1.00 0.00 S ATOM 0 H CYS A 507 -3.430 -6.206 4.037 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.765 -4.518 6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.750 -4.381 3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.942 -5.559 4.382 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.998 -3.193 6.647 1.00 0.00 H new ATOM 180 N ILE A 508 -4.802 -5.796 8.063 1.00 0.00 N ATOM 181 CA ILE A 508 -5.445 -6.488 9.174 1.00 0.00 C ATOM 182 C ILE A 508 -6.869 -5.985 9.385 1.00 0.00 C ATOM 183 O ILE A 508 -7.588 -6.473 10.256 1.00 0.00 O ATOM 184 CB ILE A 508 -4.651 -6.312 10.482 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.552 -4.830 10.849 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.265 -6.924 10.346 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.005 -4.587 12.238 1.00 0.00 C ATOM 0 H ILE A 508 -4.178 -5.039 8.342 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.471 -7.546 8.914 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.179 -6.830 11.283 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.914 -4.326 10.123 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.541 -4.378 10.773 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.716 -6.792 11.278 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.357 -7.988 10.127 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.728 -6.432 9.535 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -3.963 -3.515 12.430 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.655 -5.062 12.973 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.003 -5.009 12.313 1.00 0.00 H new ATOM 199 N ASP A 509 -7.270 -5.006 8.581 1.00 0.00 N ATOM 200 CA ASP A 509 -8.609 -4.438 8.677 1.00 0.00 C ATOM 201 C ASP A 509 -9.612 -5.273 7.888 1.00 0.00 C ATOM 202 O ASP A 509 -10.686 -5.609 8.387 1.00 0.00 O ATOM 203 CB ASP A 509 -8.613 -2.996 8.165 1.00 0.00 C ATOM 204 CG ASP A 509 -7.468 -2.178 8.730 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.308 -2.441 8.351 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.733 -1.276 9.553 1.00 0.00 O ATOM 0 H ASP A 509 -6.686 -4.590 7.856 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.904 -4.444 9.726 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.551 -3.000 7.077 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.559 -2.523 8.429 1.00 0.00 H new ATOM 211 N CYS A 510 -9.255 -5.606 6.652 1.00 0.00 N ATOM 212 CA CYS A 510 -10.123 -6.400 5.792 1.00 0.00 C ATOM 213 C CYS A 510 -9.547 -7.797 5.579 1.00 0.00 C ATOM 214 O CYS A 510 -10.284 -8.777 5.482 1.00 0.00 O ATOM 215 CB CYS A 510 -10.315 -5.705 4.443 1.00 0.00 C ATOM 216 SG CYS A 510 -8.759 -5.326 3.574 1.00 0.00 S ATOM 0 H CYS A 510 -8.369 -5.338 6.224 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.091 -6.496 6.284 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.930 -6.338 3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.867 -4.778 4.599 1.00 0.00 H new ATOM 0 HG CYS A 510 -7.983 -4.634 4.355 1.00 0.00 H new ATOM 221 N GLY A 511 -8.221 -7.880 5.507 1.00 0.00 N ATOM 222 CA GLY A 511 -7.568 -9.160 5.306 1.00 0.00 C ATOM 223 C GLY A 511 -6.851 -9.242 3.973 1.00 0.00 C ATOM 224 O GLY A 511 -6.566 -10.333 3.478 1.00 0.00 O ATOM 0 H GLY A 511 -7.588 -7.084 5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.853 -9.330 6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.310 -9.956 5.366 1.00 0.00 H new ATOM 228 N LYS A 512 -6.560 -8.086 3.387 1.00 0.00 N ATOM 229 CA LYS A 512 -5.872 -8.030 2.102 1.00 0.00 C ATOM 230 C LYS A 512 -4.380 -8.298 2.272 1.00 0.00 C ATOM 231 O LYS A 512 -3.879 -8.383 3.392 1.00 0.00 O ATOM 232 CB LYS A 512 -6.084 -6.663 1.447 1.00 0.00 C ATOM 233 CG LYS A 512 -7.261 -6.625 0.487 1.00 0.00 C ATOM 234 CD LYS A 512 -6.996 -5.695 -0.684 1.00 0.00 C ATOM 235 CE LYS A 512 -5.918 -6.249 -1.603 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.499 -7.004 -2.748 1.00 0.00 N ATOM 0 H LYS A 512 -6.790 -7.174 3.782 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.291 -8.804 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.237 -5.916 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.178 -6.382 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.462 -7.630 0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.154 -6.297 1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.917 -5.548 -1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.691 -4.717 -0.312 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.307 -5.429 -1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.257 -6.903 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.732 -7.365 -3.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.062 -7.801 -2.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.110 -6.373 -3.306 1.00 0.00 H new ATOM 250 N ALA A 513 -3.677 -8.430 1.152 1.00 0.00 N ATOM 251 CA ALA A 513 -2.242 -8.685 1.177 1.00 0.00 C ATOM 252 C ALA A 513 -1.496 -7.718 0.264 1.00 0.00 C ATOM 253 O ALA A 513 -1.980 -7.366 -0.812 1.00 0.00 O ATOM 254 CB ALA A 513 -1.954 -10.124 0.773 1.00 0.00 C ATOM 0 H ALA A 513 -4.078 -8.365 0.216 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.888 -8.527 2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.879 -10.300 0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.448 -10.803 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.329 -10.301 -0.235 1.00 0.00 H new ATOM 260 N PHE A 514 -0.316 -7.291 0.700 1.00 0.00 N ATOM 261 CA PHE A 514 0.497 -6.362 -0.077 1.00 0.00 C ATOM 262 C PHE A 514 1.983 -6.648 0.113 1.00 0.00 C ATOM 263 O PHE A 514 2.413 -7.064 1.189 1.00 0.00 O ATOM 264 CB PHE A 514 0.187 -4.919 0.327 1.00 0.00 C ATOM 265 CG PHE A 514 -1.269 -4.566 0.220 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.132 -4.803 1.278 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.774 -3.997 -0.937 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.472 -4.479 1.183 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.113 -3.670 -1.038 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.963 -3.912 0.023 1.00 0.00 C ATOM 0 H PHE A 514 0.099 -7.573 1.588 1.00 0.00 H new ATOM 0 HA PHE A 514 0.252 -6.498 -1.130 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.517 -4.759 1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.764 -4.242 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.753 -5.246 2.187 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.114 -3.807 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.134 -4.669 2.015 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.494 -3.226 -1.946 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.010 -3.658 -0.054 1.00 0.00 H new ATOM 280 N SER A 515 2.763 -6.424 -0.939 1.00 0.00 N ATOM 281 CA SER A 515 4.201 -6.661 -0.890 1.00 0.00 C ATOM 282 C SER A 515 4.964 -5.347 -0.760 1.00 0.00 C ATOM 283 O SER A 515 6.099 -5.227 -1.222 1.00 0.00 O ATOM 284 CB SER A 515 4.659 -7.408 -2.145 1.00 0.00 C ATOM 285 OG SER A 515 5.903 -8.051 -1.930 1.00 0.00 O ATOM 0 H SER A 515 2.423 -6.078 -1.837 1.00 0.00 H new ATOM 0 HA SER A 515 4.414 -7.273 -0.013 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.908 -8.146 -2.427 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.746 -6.709 -2.977 1.00 0.00 H new ATOM 0 HG SER A 515 6.553 -7.401 -1.592 1.00 0.00 H new ATOM 291 N ASP A 516 4.333 -4.364 -0.128 1.00 0.00 N ATOM 292 CA ASP A 516 4.952 -3.057 0.066 1.00 0.00 C ATOM 293 C ASP A 516 4.186 -2.241 1.102 1.00 0.00 C ATOM 294 O ASP A 516 2.960 -2.138 1.044 1.00 0.00 O ATOM 295 CB ASP A 516 5.010 -2.296 -1.259 1.00 0.00 C ATOM 296 CG ASP A 516 6.299 -2.549 -2.016 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.339 -2.765 -1.360 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.268 -2.530 -3.265 1.00 0.00 O ATOM 0 H ASP A 516 3.393 -4.447 0.259 1.00 0.00 H new ATOM 0 HA ASP A 516 5.967 -3.213 0.432 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.164 -2.589 -1.880 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.909 -1.228 -1.066 1.00 0.00 H new ATOM 303 N HIS A 517 4.916 -1.664 2.051 1.00 0.00 N ATOM 304 CA HIS A 517 4.306 -0.857 3.101 1.00 0.00 C ATOM 305 C HIS A 517 3.388 0.206 2.505 1.00 0.00 C ATOM 306 O HIS A 517 2.205 0.277 2.840 1.00 0.00 O ATOM 307 CB HIS A 517 5.385 -0.194 3.957 1.00 0.00 C ATOM 308 CG HIS A 517 4.916 1.041 4.663 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.387 2.302 4.367 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.011 1.203 5.656 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.793 3.187 5.148 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.953 2.545 5.940 1.00 0.00 N ATOM 0 H HIS A 517 5.931 -1.740 2.114 1.00 0.00 H new ATOM 0 HA HIS A 517 3.709 -1.516 3.731 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.742 -0.911 4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.234 0.060 3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.440 0.422 6.136 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.965 4.253 5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.358 2.976 6.647 1.00 0.00 H new ATOM 320 N ILE A 518 3.942 1.031 1.623 1.00 0.00 N ATOM 321 CA ILE A 518 3.173 2.090 0.981 1.00 0.00 C ATOM 322 C ILE A 518 1.886 1.544 0.372 1.00 0.00 C ATOM 323 O ILE A 518 0.809 2.108 0.561 1.00 0.00 O ATOM 324 CB ILE A 518 3.990 2.792 -0.119 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.259 3.409 0.473 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.148 3.856 -0.808 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.988 4.392 1.590 1.00 0.00 C ATOM 0 H ILE A 518 4.920 0.987 1.337 1.00 0.00 H new ATOM 0 HA ILE A 518 2.926 2.814 1.757 1.00 0.00 H new ATOM 0 HB ILE A 518 4.282 2.051 -0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.900 2.611 0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.811 3.915 -0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.740 4.343 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.272 3.391 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.828 4.598 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.932 4.790 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.373 5.210 1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.463 3.886 2.400 1.00 0.00 H new ATOM 339 N GLY A 519 2.006 0.439 -0.358 1.00 0.00 N ATOM 340 CA GLY A 519 0.844 -0.167 -0.982 1.00 0.00 C ATOM 341 C GLY A 519 -0.235 -0.521 0.022 1.00 0.00 C ATOM 342 O GLY A 519 -1.426 -0.407 -0.270 1.00 0.00 O ATOM 0 H GLY A 519 2.886 -0.047 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.435 0.519 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.150 -1.067 -1.515 1.00 0.00 H new ATOM 346 N LEU A 520 0.181 -0.953 1.207 1.00 0.00 N ATOM 347 CA LEU A 520 -0.759 -1.327 2.258 1.00 0.00 C ATOM 348 C LEU A 520 -1.396 -0.090 2.885 1.00 0.00 C ATOM 349 O LEU A 520 -2.618 0.038 2.924 1.00 0.00 O ATOM 350 CB LEU A 520 -0.050 -2.151 3.334 1.00 0.00 C ATOM 351 CG LEU A 520 -0.781 -2.279 4.671 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.162 -2.884 4.469 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.033 -3.118 5.646 1.00 0.00 C ATOM 0 H LEU A 520 1.163 -1.053 1.464 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.548 -1.930 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.124 -3.152 2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.928 -1.706 3.518 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.902 -1.282 5.094 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.667 -2.967 5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.746 -2.245 3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.064 -3.874 4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.503 -3.198 6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.186 -4.114 5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.000 -2.643 5.815 1.00 0.00 H new ATOM 365 N ASN A 521 -0.556 0.818 3.371 1.00 0.00 N ATOM 366 CA ASN A 521 -1.037 2.046 3.995 1.00 0.00 C ATOM 367 C ASN A 521 -1.988 2.793 3.064 1.00 0.00 C ATOM 368 O ASN A 521 -3.063 3.224 3.477 1.00 0.00 O ATOM 369 CB ASN A 521 0.142 2.947 4.369 1.00 0.00 C ATOM 370 CG ASN A 521 -0.150 3.805 5.585 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.798 3.359 6.532 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.329 5.043 5.564 1.00 0.00 N ATOM 0 H ASN A 521 0.460 0.727 3.345 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.581 1.776 4.900 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.019 2.330 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.387 3.590 3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.165 5.667 6.354 1.00 0.00 H new ATOM 0 HD22 ASN A 521 0.861 5.370 4.758 1.00 0.00 H new ATOM 379 N GLN A 522 -1.582 2.940 1.807 1.00 0.00 N ATOM 380 CA GLN A 522 -2.398 3.634 0.818 1.00 0.00 C ATOM 381 C GLN A 522 -3.762 2.968 0.673 1.00 0.00 C ATOM 382 O GLN A 522 -4.738 3.606 0.276 1.00 0.00 O ATOM 383 CB GLN A 522 -1.685 3.661 -0.535 1.00 0.00 C ATOM 384 CG GLN A 522 -0.835 4.903 -0.750 1.00 0.00 C ATOM 385 CD GLN A 522 -1.624 6.053 -1.345 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.453 5.858 -2.234 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.369 7.261 -0.856 1.00 0.00 N ATOM 0 H GLN A 522 -0.694 2.588 1.450 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.548 4.657 1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.052 2.778 -0.620 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.429 3.598 -1.330 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.407 5.215 0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.002 4.659 -1.409 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.673 7.376 -0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.869 8.073 -1.217 1.00 0.00 H new ATOM 396 N HIS A 523 -3.824 1.680 0.998 1.00 0.00 N ATOM 397 CA HIS A 523 -5.070 0.927 0.905 1.00 0.00 C ATOM 398 C HIS A 523 -5.895 1.081 2.179 1.00 0.00 C ATOM 399 O HIS A 523 -7.125 1.063 2.140 1.00 0.00 O ATOM 400 CB HIS A 523 -4.779 -0.551 0.647 1.00 0.00 C ATOM 401 CG HIS A 523 -5.926 -1.455 0.980 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.926 -1.764 0.083 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.227 -2.119 2.120 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.794 -2.577 0.657 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.393 -2.809 1.894 1.00 0.00 N ATOM 0 H HIS A 523 -3.026 1.137 1.328 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.646 1.327 0.070 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.516 -0.683 -0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.910 -0.849 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.657 -2.108 3.037 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.681 -2.983 0.194 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.871 -3.404 2.571 1.00 0.00 H new ATOM 413 N ARG A 524 -5.208 1.230 3.308 1.00 0.00 N ATOM 414 CA ARG A 524 -5.878 1.385 4.594 1.00 0.00 C ATOM 415 C ARG A 524 -6.679 2.682 4.637 1.00 0.00 C ATOM 416 O ARG A 524 -7.523 2.873 5.513 1.00 0.00 O ATOM 417 CB ARG A 524 -4.854 1.366 5.730 1.00 0.00 C ATOM 418 CG ARG A 524 -4.514 -0.032 6.221 1.00 0.00 C ATOM 419 CD ARG A 524 -3.134 -0.078 6.858 1.00 0.00 C ATOM 420 NE ARG A 524 -3.082 0.678 8.107 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.950 1.052 8.693 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.783 0.742 8.146 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.985 1.739 9.828 1.00 0.00 N ATOM 0 H ARG A 524 -4.189 1.247 3.358 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.567 0.550 4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.940 1.855 5.392 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.239 1.951 6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.261 -0.356 6.945 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.554 -0.732 5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.858 -1.115 7.050 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.399 0.324 6.160 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.963 0.933 8.554 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.753 0.215 7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.085 1.030 8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.881 1.980 10.251 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.115 2.026 10.278 1.00 0.00 H new ATOM 437 N ARG A 525 -6.407 3.572 3.688 1.00 0.00 N ATOM 438 CA ARG A 525 -7.101 4.852 3.619 1.00 0.00 C ATOM 439 C ARG A 525 -8.613 4.649 3.580 1.00 0.00 C ATOM 440 O ARG A 525 -9.377 5.518 4.003 1.00 0.00 O ATOM 441 CB ARG A 525 -6.649 5.636 2.386 1.00 0.00 C ATOM 442 CG ARG A 525 -5.154 5.908 2.352 1.00 0.00 C ATOM 443 CD ARG A 525 -4.803 6.965 1.316 1.00 0.00 C ATOM 444 NE ARG A 525 -5.037 8.318 1.815 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.794 9.415 1.105 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.312 9.318 -0.126 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.033 10.611 1.628 1.00 0.00 N ATOM 0 H ARG A 525 -5.711 3.430 2.956 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.851 5.421 4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.929 5.082 1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.183 6.585 2.353 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.821 6.237 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.620 4.985 2.127 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.756 6.860 1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.397 6.802 0.416 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.407 8.427 2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.127 8.400 -0.530 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.126 10.161 -0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.403 10.689 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -4.846 11.453 1.083 1.00 0.00 H new ATOM 461 N ILE A 526 -9.038 3.499 3.068 1.00 0.00 N ATOM 462 CA ILE A 526 -10.457 3.183 2.974 1.00 0.00 C ATOM 463 C ILE A 526 -11.048 2.891 4.350 1.00 0.00 C ATOM 464 O ILE A 526 -12.235 3.116 4.588 1.00 0.00 O ATOM 465 CB ILE A 526 -10.705 1.973 2.054 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.247 0.682 2.738 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.985 2.160 0.728 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.382 -0.545 1.864 1.00 0.00 C ATOM 0 H ILE A 526 -8.419 2.771 2.712 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.947 4.059 2.549 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.774 1.898 1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.205 0.790 3.040 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.829 0.536 3.648 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.170 1.297 0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.354 3.061 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.914 2.257 0.906 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.039 -1.422 2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.427 -0.678 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.777 -0.420 0.966 1.00 0.00 H new ATOM 480 N HIS A 527 -10.211 2.389 5.253 1.00 0.00 N ATOM 481 CA HIS A 527 -10.649 2.068 6.606 1.00 0.00 C ATOM 482 C HIS A 527 -10.432 3.253 7.543 1.00 0.00 C ATOM 483 O HIS A 527 -11.306 3.598 8.339 1.00 0.00 O ATOM 484 CB HIS A 527 -9.899 0.844 7.131 1.00 0.00 C ATOM 485 CG HIS A 527 -9.876 -0.303 6.169 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.017 -0.939 5.728 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.841 -0.927 5.560 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.685 -1.905 4.891 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.370 -1.919 4.771 1.00 0.00 N ATOM 0 H HIS A 527 -9.226 2.196 5.072 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.715 1.844 6.572 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.874 1.130 7.367 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.361 0.517 8.062 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.794 -0.689 5.673 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.372 -2.571 4.390 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.834 -2.562 4.187 1.00 0.00 H new ATOM 497 N THR A 528 -9.261 3.873 7.443 1.00 0.00 N ATOM 498 CA THR A 528 -8.928 5.018 8.282 1.00 0.00 C ATOM 499 C THR A 528 -9.665 6.270 7.822 1.00 0.00 C ATOM 500 O THR A 528 -9.455 6.753 6.711 1.00 0.00 O ATOM 501 CB THR A 528 -7.413 5.297 8.276 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.000 5.730 6.976 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.632 4.054 8.674 1.00 0.00 C ATOM 0 H THR A 528 -8.527 3.602 6.789 1.00 0.00 H new ATOM 0 HA THR A 528 -9.240 4.768 9.296 1.00 0.00 H new ATOM 0 HB THR A 528 -7.208 6.083 9.002 1.00 0.00 H new ATOM 0 HG1 THR A 528 -7.754 6.156 6.518 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.565 4.276 8.662 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.927 3.744 9.676 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.843 3.250 7.969 1.00 0.00 H new