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 40:sc= 0.505 USER MOD Set 1.2: A 510 CYS SG : rot -54:sc= 1.23 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.559 K(o=-1.2,f=-6.2!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.33 X(o=-1.2,f=-1.6) 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 -45:sc= 1.08 USER MOD Single : A 517 HIS : no HD1:sc= -0.0105 X(o=-0.01,f=-0.33) USER MOD Single : A 521 ASN : amide:sc= -0.16 K(o=-0.16,f=-2.2!) USER MOD Single : A 522 GLN : amide:sc= -0.134 K(o=-0.13,f=-1.8!) USER MOD Single : A 528 THR OG1 : rot 19:sc= 0.38 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.280 -13.547 -0.663 1.00 0.00 N ATOM 88 CA GLU A 502 5.793 -13.268 0.683 1.00 0.00 C ATOM 89 C GLU A 502 4.995 -11.968 0.714 1.00 0.00 C ATOM 90 O GLU A 502 5.114 -11.131 -0.180 1.00 0.00 O ATOM 91 CB GLU A 502 6.963 -13.184 1.666 1.00 0.00 C ATOM 92 CG GLU A 502 7.790 -14.457 1.738 1.00 0.00 C ATOM 93 CD GLU A 502 9.224 -14.198 2.156 1.00 0.00 C ATOM 94 OE1 GLU A 502 9.435 -13.707 3.284 1.00 0.00 O ATOM 95 OE2 GLU A 502 10.137 -14.488 1.354 1.00 0.00 O ATOM 0 HA GLU A 502 5.136 -14.085 0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.610 -12.356 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 502 6.576 -12.955 2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 502 7.328 -15.146 2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.782 -14.947 0.764 1.00 0.00 H new ATOM 102 N LYS A 503 4.178 -11.807 1.751 1.00 0.00 N ATOM 103 CA LYS A 503 3.359 -10.611 1.901 1.00 0.00 C ATOM 104 C LYS A 503 3.206 -10.238 3.372 1.00 0.00 C ATOM 105 O LYS A 503 2.157 -10.444 3.984 1.00 0.00 O ATOM 106 CB LYS A 503 1.981 -10.829 1.273 1.00 0.00 C ATOM 107 CG LYS A 503 1.910 -10.430 -0.191 1.00 0.00 C ATOM 108 CD LYS A 503 0.854 -11.229 -0.936 1.00 0.00 C ATOM 109 CE LYS A 503 1.429 -12.518 -1.503 1.00 0.00 C ATOM 110 NZ LYS A 503 0.373 -13.543 -1.733 1.00 0.00 N ATOM 0 H LYS A 503 4.066 -12.491 2.500 1.00 0.00 H new ATOM 0 HA LYS A 503 3.860 -9.791 1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.710 -11.880 1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.241 -10.257 1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 503 1.685 -9.366 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.882 -10.585 -0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.030 -11.462 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.443 -10.626 -1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.939 -12.306 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 503 2.177 -12.915 -0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.805 -14.406 -2.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.097 -13.765 -0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.327 -13.175 -2.408 1.00 0.00 H new ATOM 124 N PRO A 504 4.274 -9.674 3.955 1.00 0.00 N ATOM 125 CA PRO A 504 4.281 -9.259 5.361 1.00 0.00 C ATOM 126 C PRO A 504 3.384 -8.052 5.614 1.00 0.00 C ATOM 127 O PRO A 504 3.055 -7.739 6.758 1.00 0.00 O ATOM 128 CB PRO A 504 5.747 -8.898 5.617 1.00 0.00 C ATOM 129 CG PRO A 504 6.286 -8.533 4.277 1.00 0.00 C ATOM 130 CD PRO A 504 5.557 -9.398 3.287 1.00 0.00 C ATOM 0 HA PRO A 504 3.899 -10.040 6.018 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.834 -8.068 6.318 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.292 -9.738 6.048 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.123 -7.476 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.361 -8.706 4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.413 -8.886 2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.105 -10.316 3.075 1.00 0.00 H new ATOM 138 N PHE A 505 2.991 -7.377 4.538 1.00 0.00 N ATOM 139 CA PHE A 505 2.131 -6.204 4.644 1.00 0.00 C ATOM 140 C PHE A 505 0.698 -6.542 4.246 1.00 0.00 C ATOM 141 O PHE A 505 0.243 -6.185 3.159 1.00 0.00 O ATOM 142 CB PHE A 505 2.665 -5.074 3.761 1.00 0.00 C ATOM 143 CG PHE A 505 4.066 -4.655 4.104 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.314 -3.861 5.212 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.134 -5.056 3.319 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.602 -3.474 5.531 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.425 -4.673 3.633 1.00 0.00 C ATOM 148 CZ PHE A 505 6.658 -3.880 4.740 1.00 0.00 C ATOM 0 H PHE A 505 3.254 -7.622 3.584 1.00 0.00 H new ATOM 0 HA PHE A 505 2.132 -5.876 5.683 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.635 -5.393 2.719 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.004 -4.211 3.850 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.491 -3.541 5.834 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.957 -5.675 2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.782 -2.855 6.398 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.250 -4.993 3.014 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.665 -3.578 4.986 1.00 0.00 H new ATOM 158 N ASP A 506 -0.009 -7.234 5.133 1.00 0.00 N ATOM 159 CA ASP A 506 -1.391 -7.621 4.875 1.00 0.00 C ATOM 160 C ASP A 506 -2.354 -6.786 5.713 1.00 0.00 C ATOM 161 O ASP A 506 -2.224 -6.709 6.935 1.00 0.00 O ATOM 162 CB ASP A 506 -1.591 -9.108 5.176 1.00 0.00 C ATOM 163 CG ASP A 506 -0.860 -9.549 6.428 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.437 -9.419 7.529 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.288 -10.025 6.308 1.00 0.00 O ATOM 0 H ASP A 506 0.352 -7.538 6.037 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.603 -7.440 3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.656 -9.313 5.289 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.242 -9.697 4.328 1.00 0.00 H new ATOM 170 N CYS A 507 -3.320 -6.162 5.048 1.00 0.00 N ATOM 171 CA CYS A 507 -4.305 -5.331 5.730 1.00 0.00 C ATOM 172 C CYS A 507 -5.048 -6.131 6.796 1.00 0.00 C ATOM 173 O CYS A 507 -5.814 -7.042 6.480 1.00 0.00 O ATOM 174 CB CYS A 507 -5.301 -4.753 4.723 1.00 0.00 C ATOM 175 SG CYS A 507 -6.344 -3.417 5.391 1.00 0.00 S ATOM 0 H CYS A 507 -3.442 -6.216 4.037 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.777 -4.512 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.751 -4.374 3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.944 -5.556 4.363 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.628 -2.649 6.157 1.00 0.00 H new ATOM 180 N ILE A 508 -4.816 -5.784 8.057 1.00 0.00 N ATOM 181 CA ILE A 508 -5.464 -6.469 9.169 1.00 0.00 C ATOM 182 C ILE A 508 -6.887 -5.961 9.373 1.00 0.00 C ATOM 183 O ILE A 508 -7.610 -6.442 10.246 1.00 0.00 O ATOM 184 CB ILE A 508 -4.674 -6.290 10.478 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.570 -4.806 10.837 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.290 -6.908 10.351 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.014 -4.557 12.222 1.00 0.00 C ATOM 0 H ILE A 508 -4.184 -5.033 8.335 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.492 -7.528 8.914 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.206 -6.802 11.279 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.936 -4.307 10.104 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.559 -4.353 10.764 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.744 -6.773 11.285 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.385 -7.973 10.137 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.747 -6.422 9.540 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -3.969 -3.484 12.408 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.660 -5.027 12.963 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.012 -4.980 12.293 1.00 0.00 H new ATOM 199 N ASP A 509 -7.284 -4.987 8.561 1.00 0.00 N ATOM 200 CA ASP A 509 -8.623 -4.415 8.650 1.00 0.00 C ATOM 201 C ASP A 509 -9.626 -5.257 7.868 1.00 0.00 C ATOM 202 O ASP A 509 -10.698 -5.592 8.373 1.00 0.00 O ATOM 203 CB ASP A 509 -8.623 -2.979 8.124 1.00 0.00 C ATOM 204 CG ASP A 509 -7.458 -2.168 8.657 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.931 -2.522 9.732 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.075 -1.177 8.000 1.00 0.00 O ATOM 0 H ASP A 509 -6.698 -4.577 7.834 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.920 -4.409 9.699 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.584 -2.994 7.035 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.558 -2.493 8.402 1.00 0.00 H new ATOM 211 N CYS A 510 -9.272 -5.593 6.632 1.00 0.00 N ATOM 212 CA CYS A 510 -10.142 -6.394 5.779 1.00 0.00 C ATOM 213 C CYS A 510 -9.564 -7.791 5.571 1.00 0.00 C ATOM 214 O CYS A 510 -10.301 -8.773 5.488 1.00 0.00 O ATOM 215 CB CYS A 510 -10.338 -5.706 4.426 1.00 0.00 C ATOM 216 SG CYS A 510 -8.785 -5.317 3.557 1.00 0.00 S ATOM 0 H CYS A 510 -8.389 -5.323 6.199 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.108 -6.489 6.275 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.947 -6.348 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.898 -4.783 4.578 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.009 -4.630 4.342 1.00 0.00 H new ATOM 221 N GLY A 511 -8.239 -7.872 5.489 1.00 0.00 N ATOM 222 CA GLY A 511 -7.585 -9.152 5.292 1.00 0.00 C ATOM 223 C GLY A 511 -6.859 -9.234 3.964 1.00 0.00 C ATOM 224 O GLY A 511 -6.561 -10.325 3.477 1.00 0.00 O ATOM 0 H GLY A 511 -7.607 -7.074 5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.875 -9.322 6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.328 -9.948 5.346 1.00 0.00 H new ATOM 228 N LYS A 512 -6.575 -8.078 3.375 1.00 0.00 N ATOM 229 CA LYS A 512 -5.880 -8.022 2.094 1.00 0.00 C ATOM 230 C LYS A 512 -4.389 -8.288 2.272 1.00 0.00 C ATOM 231 O LYS A 512 -3.888 -8.340 3.395 1.00 0.00 O ATOM 232 CB LYS A 512 -6.090 -6.657 1.435 1.00 0.00 C ATOM 233 CG LYS A 512 -7.267 -6.619 0.476 1.00 0.00 C ATOM 234 CD LYS A 512 -6.999 -5.693 -0.699 1.00 0.00 C ATOM 235 CE LYS A 512 -5.922 -6.253 -1.615 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.505 -7.013 -2.756 1.00 0.00 N ATOM 0 H LYS A 512 -6.815 -7.166 3.764 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.295 -8.797 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.241 -5.907 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.184 -6.380 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.471 -7.625 0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.159 -6.286 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.919 -5.546 -1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.692 -4.715 -0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.310 -5.436 -1.997 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.262 -6.905 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.739 -7.379 -3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.069 -7.808 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.115 -6.384 -3.317 1.00 0.00 H new ATOM 250 N ALA A 513 -3.685 -8.456 1.157 1.00 0.00 N ATOM 251 CA ALA A 513 -2.250 -8.713 1.191 1.00 0.00 C ATOM 252 C ALA A 513 -1.500 -7.757 0.271 1.00 0.00 C ATOM 253 O ALA A 513 -1.971 -7.429 -0.818 1.00 0.00 O ATOM 254 CB ALA A 513 -1.964 -10.156 0.803 1.00 0.00 C ATOM 0 H ALA A 513 -4.085 -8.419 0.219 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.899 -8.546 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.889 -10.334 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.462 -10.827 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.335 -10.342 -0.205 1.00 0.00 H new ATOM 260 N PHE A 514 -0.329 -7.312 0.715 1.00 0.00 N ATOM 261 CA PHE A 514 0.487 -6.391 -0.068 1.00 0.00 C ATOM 262 C PHE A 514 1.972 -6.682 0.124 1.00 0.00 C ATOM 263 O PHE A 514 2.400 -7.094 1.202 1.00 0.00 O ATOM 264 CB PHE A 514 0.183 -4.945 0.326 1.00 0.00 C ATOM 265 CG PHE A 514 -1.271 -4.585 0.212 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.138 -4.805 1.270 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.771 -4.027 -0.954 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.477 -4.474 1.168 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.108 -3.695 -1.061 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.962 -3.920 0.000 1.00 0.00 C ATOM 0 H PHE A 514 0.076 -7.574 1.613 1.00 0.00 H new ATOM 0 HA PHE A 514 0.241 -6.532 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.510 -4.780 1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.766 -4.275 -0.306 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.764 -5.240 2.185 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.108 -3.850 -1.788 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.142 -4.649 2.001 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.485 -3.260 -1.975 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.008 -3.663 -0.083 1.00 0.00 H new ATOM 280 N SER A 515 2.753 -6.464 -0.929 1.00 0.00 N ATOM 281 CA SER A 515 4.190 -6.706 -0.878 1.00 0.00 C ATOM 282 C SER A 515 4.958 -5.394 -0.746 1.00 0.00 C ATOM 283 O SER A 515 6.093 -5.276 -1.208 1.00 0.00 O ATOM 284 CB SER A 515 4.648 -7.453 -2.132 1.00 0.00 C ATOM 285 OG SER A 515 6.036 -7.732 -2.081 1.00 0.00 O ATOM 0 H SER A 515 2.415 -6.120 -1.828 1.00 0.00 H new ATOM 0 HA SER A 515 4.399 -7.319 -0.001 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.090 -8.384 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.426 -6.856 -3.016 1.00 0.00 H new ATOM 0 HG SER A 515 6.519 -6.933 -1.783 1.00 0.00 H new ATOM 291 N ASP A 516 4.330 -4.410 -0.111 1.00 0.00 N ATOM 292 CA ASP A 516 4.953 -3.106 0.084 1.00 0.00 C ATOM 293 C ASP A 516 4.184 -2.285 1.115 1.00 0.00 C ATOM 294 O ASP A 516 2.958 -2.182 1.052 1.00 0.00 O ATOM 295 CB ASP A 516 5.023 -2.347 -1.242 1.00 0.00 C ATOM 296 CG ASP A 516 6.323 -2.591 -1.981 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.390 -2.544 -1.335 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.274 -2.829 -3.207 1.00 0.00 O ATOM 0 H ASP A 516 3.390 -4.491 0.277 1.00 0.00 H new ATOM 0 HA ASP A 516 5.965 -3.266 0.456 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.187 -2.648 -1.874 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.911 -1.279 -1.052 1.00 0.00 H new ATOM 303 N HIS A 517 4.911 -1.703 2.063 1.00 0.00 N ATOM 304 CA HIS A 517 4.298 -0.891 3.108 1.00 0.00 C ATOM 305 C HIS A 517 3.382 0.170 2.504 1.00 0.00 C ATOM 306 O HIS A 517 2.198 0.241 2.833 1.00 0.00 O ATOM 307 CB HIS A 517 5.375 -0.225 3.964 1.00 0.00 C ATOM 308 CG HIS A 517 4.903 1.013 4.663 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.376 2.273 4.361 1.00 0.00 N ATOM 310 CD2 HIS A 517 3.995 1.180 5.652 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.780 3.161 5.137 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.937 2.524 5.929 1.00 0.00 N ATOM 0 H HIS A 517 5.926 -1.779 2.129 1.00 0.00 H new ATOM 0 HA HIS A 517 3.698 -1.547 3.739 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.730 -0.939 4.707 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.226 0.027 3.331 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.422 0.401 6.134 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.953 4.227 5.125 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.340 2.959 6.632 1.00 0.00 H new ATOM 320 N ILE A 518 3.939 0.991 1.621 1.00 0.00 N ATOM 321 CA ILE A 518 3.173 2.047 0.972 1.00 0.00 C ATOM 322 C ILE A 518 1.887 1.499 0.362 1.00 0.00 C ATOM 323 O ILE A 518 0.809 2.059 0.554 1.00 0.00 O ATOM 324 CB ILE A 518 3.994 2.743 -0.130 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.261 3.363 0.462 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.154 3.803 -0.827 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.987 4.352 1.573 1.00 0.00 C ATOM 0 H ILE A 518 4.918 0.945 1.339 1.00 0.00 H new ATOM 0 HA ILE A 518 2.925 2.775 1.744 1.00 0.00 H new ATOM 0 HB ILE A 518 4.288 1.998 -0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.901 2.568 0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.815 3.864 -0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.748 4.286 -1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.279 3.335 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.832 4.548 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.930 4.752 1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.373 5.168 1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.460 3.851 2.385 1.00 0.00 H new ATOM 339 N GLY A 519 2.010 0.398 -0.373 1.00 0.00 N ATOM 340 CA GLY A 519 0.850 -0.210 -0.998 1.00 0.00 C ATOM 341 C GLY A 519 -0.233 -0.558 0.004 1.00 0.00 C ATOM 342 O GLY A 519 -1.424 -0.450 -0.295 1.00 0.00 O ATOM 0 H GLY A 519 2.892 -0.084 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.444 0.472 -1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.157 -1.113 -1.525 1.00 0.00 H new ATOM 346 N LEU A 520 0.178 -0.977 1.196 1.00 0.00 N ATOM 347 CA LEU A 520 -0.766 -1.343 2.246 1.00 0.00 C ATOM 348 C LEU A 520 -1.402 -0.102 2.864 1.00 0.00 C ATOM 349 O LEU A 520 -2.625 0.028 2.899 1.00 0.00 O ATOM 350 CB LEU A 520 -0.062 -2.163 3.329 1.00 0.00 C ATOM 351 CG LEU A 520 -0.793 -2.275 4.667 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.175 -2.878 4.472 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.020 -3.104 5.651 1.00 0.00 C ATOM 0 H LEU A 520 1.159 -1.072 1.459 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.555 -1.947 1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.105 -3.169 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.919 -1.723 3.509 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.912 -1.273 5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.680 -2.950 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.757 -2.244 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.080 -3.873 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.515 -3.173 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.171 -4.104 5.246 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.987 -2.629 5.815 1.00 0.00 H new ATOM 365 N ASN A 521 -0.563 0.807 3.348 1.00 0.00 N ATOM 366 CA ASN A 521 -1.043 2.039 3.963 1.00 0.00 C ATOM 367 C ASN A 521 -1.993 2.781 3.027 1.00 0.00 C ATOM 368 O ASN A 521 -3.074 3.205 3.433 1.00 0.00 O ATOM 369 CB ASN A 521 0.135 2.943 4.333 1.00 0.00 C ATOM 370 CG ASN A 521 -0.160 3.814 5.538 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.139 3.595 6.251 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.688 4.810 5.770 1.00 0.00 N ATOM 0 H ASN A 521 0.453 0.714 3.326 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.587 1.774 4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.011 2.328 4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.384 3.577 3.482 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.540 5.430 6.566 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.487 4.954 5.152 1.00 0.00 H new ATOM 379 N GLN A 522 -1.580 2.932 1.773 1.00 0.00 N ATOM 380 CA GLN A 522 -2.394 3.622 0.779 1.00 0.00 C ATOM 381 C GLN A 522 -3.759 2.956 0.636 1.00 0.00 C ATOM 382 O GLN A 522 -4.733 3.594 0.235 1.00 0.00 O ATOM 383 CB GLN A 522 -1.678 3.642 -0.573 1.00 0.00 C ATOM 384 CG GLN A 522 -0.856 4.899 -0.807 1.00 0.00 C ATOM 385 CD GLN A 522 -1.661 6.012 -1.450 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.618 5.758 -2.182 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.278 7.253 -1.178 1.00 0.00 N ATOM 0 H GLN A 522 -0.687 2.586 1.421 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.544 4.647 1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.024 2.772 -0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.418 3.548 -1.368 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.455 5.249 0.144 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.004 4.658 -1.443 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.479 7.418 -0.566 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.783 8.042 -1.581 1.00 0.00 H new ATOM 396 N HIS A 523 -3.822 1.670 0.965 1.00 0.00 N ATOM 397 CA HIS A 523 -5.067 0.917 0.873 1.00 0.00 C ATOM 398 C HIS A 523 -5.895 1.079 2.144 1.00 0.00 C ATOM 399 O HIS A 523 -7.126 1.065 2.101 1.00 0.00 O ATOM 400 CB HIS A 523 -4.776 -0.563 0.625 1.00 0.00 C ATOM 401 CG HIS A 523 -5.926 -1.463 0.958 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.921 -1.778 0.057 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.235 -2.119 2.101 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.793 -2.587 0.632 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.399 -2.810 1.873 1.00 0.00 N ATOM 0 H HIS A 523 -3.025 1.128 1.298 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.640 1.312 0.034 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.508 -0.702 -0.422 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.910 -0.859 1.217 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.670 -2.102 3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.677 -2.996 0.167 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.881 -3.400 2.551 1.00 0.00 H new ATOM 413 N ARG A 524 -5.212 1.232 3.274 1.00 0.00 N ATOM 414 CA ARG A 524 -5.885 1.394 4.557 1.00 0.00 C ATOM 415 C ARG A 524 -6.685 2.693 4.591 1.00 0.00 C ATOM 416 O ARG A 524 -7.533 2.889 5.462 1.00 0.00 O ATOM 417 CB ARG A 524 -4.864 1.382 5.697 1.00 0.00 C ATOM 418 CG ARG A 524 -4.518 -0.014 6.189 1.00 0.00 C ATOM 419 CD ARG A 524 -3.110 -0.070 6.760 1.00 0.00 C ATOM 420 NE ARG A 524 -2.977 0.737 7.969 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.830 0.904 8.619 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.724 0.322 8.178 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.789 1.654 9.713 1.00 0.00 N ATOM 0 H ARG A 524 -4.193 1.247 3.327 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.574 0.559 4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.952 1.877 5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.255 1.965 6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.234 -0.320 6.952 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.607 -0.723 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.851 -1.105 6.985 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.401 0.281 6.010 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.810 1.198 8.335 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.752 -0.256 7.338 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.155 0.452 8.679 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.638 2.103 10.056 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -0.908 1.782 10.211 1.00 0.00 H new ATOM 437 N ARG A 525 -6.409 3.577 3.638 1.00 0.00 N ATOM 438 CA ARG A 525 -7.101 4.858 3.561 1.00 0.00 C ATOM 439 C ARG A 525 -8.613 4.656 3.516 1.00 0.00 C ATOM 440 O ARG A 525 -9.378 5.528 3.930 1.00 0.00 O ATOM 441 CB ARG A 525 -6.643 5.636 2.325 1.00 0.00 C ATOM 442 CG ARG A 525 -5.147 5.905 2.296 1.00 0.00 C ATOM 443 CD ARG A 525 -4.791 6.953 1.254 1.00 0.00 C ATOM 444 NE ARG A 525 -4.844 8.307 1.799 1.00 0.00 N ATOM 445 CZ ARG A 525 -3.874 8.844 2.530 1.00 0.00 C ATOM 446 NH1 ARG A 525 -2.780 8.145 2.802 1.00 0.00 N ATOM 447 NH2 ARG A 525 -3.997 10.082 2.991 1.00 0.00 N ATOM 0 H ARG A 525 -5.711 3.430 2.909 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.854 5.431 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.921 5.078 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.176 6.586 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.817 6.241 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.614 4.979 2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.790 6.756 0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.478 6.874 0.411 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.672 8.871 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -2.682 7.193 2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -2.036 8.560 3.364 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -4.837 10.622 2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -3.251 10.494 3.552 1.00 0.00 H new ATOM 461 N ILE A 526 -9.036 3.503 3.010 1.00 0.00 N ATOM 462 CA ILE A 526 -10.456 3.187 2.912 1.00 0.00 C ATOM 463 C ILE A 526 -11.052 2.902 4.286 1.00 0.00 C ATOM 464 O ILE A 526 -12.240 3.130 4.519 1.00 0.00 O ATOM 465 CB ILE A 526 -10.701 1.973 1.996 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.248 0.686 2.688 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.974 2.153 0.672 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.377 -0.545 1.818 1.00 0.00 C ATOM 0 H ILE A 526 -8.416 2.772 2.661 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.945 4.061 2.481 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.769 1.898 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.208 0.796 2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.836 0.544 3.594 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.157 1.287 0.036 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.340 3.052 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.904 2.249 0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.038 -1.420 2.373 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.420 -0.679 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.766 -0.424 0.923 1.00 0.00 H new ATOM 480 N HIS A 527 -10.219 2.404 5.194 1.00 0.00 N ATOM 481 CA HIS A 527 -10.663 2.089 6.547 1.00 0.00 C ATOM 482 C HIS A 527 -10.454 3.280 7.478 1.00 0.00 C ATOM 483 O HIS A 527 -11.327 3.617 8.279 1.00 0.00 O ATOM 484 CB HIS A 527 -9.912 0.870 7.083 1.00 0.00 C ATOM 485 CG HIS A 527 -9.886 -0.285 6.129 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.027 -0.924 5.692 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.850 -0.913 5.527 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.693 -1.898 4.864 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.377 -1.912 4.746 1.00 0.00 N ATOM 0 H HIS A 527 -9.233 2.210 5.018 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.728 1.862 6.509 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.888 1.159 7.318 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.375 0.549 8.016 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.803 -0.673 5.640 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.379 -2.569 4.368 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.840 -2.559 4.169 1.00 0.00 H new ATOM 497 N THR A 528 -9.290 3.913 7.369 1.00 0.00 N ATOM 498 CA THR A 528 -8.965 5.064 8.202 1.00 0.00 C ATOM 499 C THR A 528 -9.828 6.267 7.838 1.00 0.00 C ATOM 500 O THR A 528 -9.755 6.780 6.722 1.00 0.00 O ATOM 501 CB THR A 528 -7.481 5.453 8.069 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.211 5.911 6.740 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.581 4.270 8.395 1.00 0.00 C ATOM 0 H THR A 528 -8.557 3.648 6.712 1.00 0.00 H new ATOM 0 HA THR A 528 -9.166 4.774 9.233 1.00 0.00 H new ATOM 0 HB THR A 528 -7.274 6.255 8.778 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.052 6.158 6.302 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.537 4.568 8.294 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.768 3.942 9.418 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.792 3.452 7.707 1.00 0.00 H new