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 50:sc= 0.486 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.23 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.555 K(o=-0.85,f=-5.9!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.01 X(o=-0.85,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 -44:sc= 0.305 USER MOD Single : A 517 HIS : no HD1:sc= -0.0155 X(o=-0.015,f=-0.34) USER MOD Single : A 521 ASN : amide:sc= -0.179 K(o=-0.18,f=-2.3!) USER MOD Single : A 522 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.2!) USER MOD Single : A 528 THR OG1 : rot 48:sc= 0.559 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.575 -13.480 -0.447 1.00 0.00 N ATOM 88 CA GLU A 502 5.743 -13.393 0.748 1.00 0.00 C ATOM 89 C GLU A 502 4.935 -12.099 0.755 1.00 0.00 C ATOM 90 O GLU A 502 5.002 -11.306 -0.184 1.00 0.00 O ATOM 91 CB GLU A 502 6.610 -13.472 2.007 1.00 0.00 C ATOM 92 CG GLU A 502 7.481 -14.716 2.068 1.00 0.00 C ATOM 93 CD GLU A 502 6.706 -15.986 1.775 1.00 0.00 C ATOM 94 OE1 GLU A 502 5.524 -16.064 2.171 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.282 -16.901 1.150 1.00 0.00 O ATOM 0 HA GLU A 502 5.050 -14.234 0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.248 -12.589 2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 502 5.964 -13.447 2.885 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.297 -14.619 1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.933 -14.791 3.057 1.00 0.00 H new ATOM 102 N LYS A 503 4.169 -11.892 1.821 1.00 0.00 N ATOM 103 CA LYS A 503 3.347 -10.695 1.953 1.00 0.00 C ATOM 104 C LYS A 503 3.215 -10.285 3.416 1.00 0.00 C ATOM 105 O LYS A 503 2.176 -10.479 4.049 1.00 0.00 O ATOM 106 CB LYS A 503 1.961 -10.935 1.352 1.00 0.00 C ATOM 107 CG LYS A 503 1.958 -10.996 -0.165 1.00 0.00 C ATOM 108 CD LYS A 503 0.597 -11.406 -0.705 1.00 0.00 C ATOM 109 CE LYS A 503 0.723 -12.170 -2.014 1.00 0.00 C ATOM 110 NZ LYS A 503 0.782 -11.254 -3.187 1.00 0.00 N ATOM 0 H LYS A 503 4.100 -12.539 2.607 1.00 0.00 H new ATOM 0 HA LYS A 503 3.836 -9.886 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.560 -11.869 1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.291 -10.139 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.232 -10.022 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.713 -11.706 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.084 -12.025 0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 503 -0.017 -10.519 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.621 -12.787 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 503 -0.125 -12.846 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.868 -11.813 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.086 -10.683 -3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 1.606 -10.626 -3.096 1.00 0.00 H new ATOM 124 N PRO A 504 4.289 -9.702 3.968 1.00 0.00 N ATOM 125 CA PRO A 504 4.316 -9.250 5.362 1.00 0.00 C ATOM 126 C PRO A 504 3.418 -8.041 5.597 1.00 0.00 C ATOM 127 O PRO A 504 3.106 -7.699 6.738 1.00 0.00 O ATOM 128 CB PRO A 504 5.784 -8.878 5.586 1.00 0.00 C ATOM 129 CG PRO A 504 6.302 -8.546 4.229 1.00 0.00 C ATOM 130 CD PRO A 504 5.561 -9.439 3.273 1.00 0.00 C ATOM 0 HA PRO A 504 3.947 -10.015 6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.878 -8.030 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.339 -9.705 6.030 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.132 -7.495 3.993 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.377 -8.717 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.400 -8.952 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.109 -10.360 3.076 1.00 0.00 H new ATOM 138 N PHE A 505 3.005 -7.397 4.511 1.00 0.00 N ATOM 139 CA PHE A 505 2.142 -6.224 4.599 1.00 0.00 C ATOM 140 C PHE A 505 0.711 -6.571 4.200 1.00 0.00 C ATOM 141 O PHE A 505 0.261 -6.233 3.105 1.00 0.00 O ATOM 142 CB PHE A 505 2.676 -5.104 3.705 1.00 0.00 C ATOM 143 CG PHE A 505 4.081 -4.690 4.036 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.343 -3.906 5.148 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.141 -5.085 3.235 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.635 -3.524 5.456 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.435 -4.707 3.538 1.00 0.00 C ATOM 148 CZ PHE A 505 6.682 -3.924 4.649 1.00 0.00 C ATOM 0 H PHE A 505 3.254 -7.667 3.559 1.00 0.00 H new ATOM 0 HA PHE A 505 2.139 -5.882 5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.637 -5.430 2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.021 -4.237 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.528 -3.590 5.782 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.953 -5.695 2.364 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.826 -2.914 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.252 -5.023 2.907 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.692 -3.625 4.886 1.00 0.00 H new ATOM 158 N ASP A 506 0.000 -7.247 5.096 1.00 0.00 N ATOM 159 CA ASP A 506 -1.380 -7.639 4.839 1.00 0.00 C ATOM 160 C ASP A 506 -2.346 -6.818 5.688 1.00 0.00 C ATOM 161 O ASP A 506 -2.255 -6.808 6.916 1.00 0.00 O ATOM 162 CB ASP A 506 -1.571 -9.130 5.125 1.00 0.00 C ATOM 163 CG ASP A 506 -0.791 -9.590 6.341 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.229 -9.296 7.473 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.256 -10.246 6.160 1.00 0.00 O ATOM 0 H ASP A 506 0.357 -7.535 6.007 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.596 -7.448 3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.631 -9.335 5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.257 -9.707 4.255 1.00 0.00 H new ATOM 170 N CYS A 507 -3.270 -6.130 5.026 1.00 0.00 N ATOM 171 CA CYS A 507 -4.252 -5.305 5.719 1.00 0.00 C ATOM 172 C CYS A 507 -5.010 -6.121 6.761 1.00 0.00 C ATOM 173 O CYS A 507 -5.717 -7.072 6.426 1.00 0.00 O ATOM 174 CB CYS A 507 -5.235 -4.696 4.717 1.00 0.00 C ATOM 175 SG CYS A 507 -6.296 -3.390 5.415 1.00 0.00 S ATOM 0 H CYS A 507 -3.359 -6.128 4.010 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.720 -4.502 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.674 -4.284 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.868 -5.489 4.318 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.560 -2.525 6.048 1.00 0.00 H new ATOM 180 N ILE A 508 -4.859 -5.742 8.026 1.00 0.00 N ATOM 181 CA ILE A 508 -5.530 -6.438 9.117 1.00 0.00 C ATOM 182 C ILE A 508 -6.963 -5.944 9.284 1.00 0.00 C ATOM 183 O ILE A 508 -7.761 -6.554 9.996 1.00 0.00 O ATOM 184 CB ILE A 508 -4.777 -6.256 10.448 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.652 -4.770 10.789 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.404 -6.905 10.373 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.290 -4.510 12.235 1.00 0.00 C ATOM 0 H ILE A 508 -4.278 -4.957 8.320 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.541 -7.497 8.858 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.345 -6.745 11.240 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.894 -4.321 10.147 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.596 -4.273 10.564 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.884 -6.768 11.321 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.516 -7.970 10.171 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.826 -6.443 9.573 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.218 -3.436 12.405 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -5.059 -4.929 12.884 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.331 -4.977 12.460 1.00 0.00 H new ATOM 199 N ASP A 509 -7.283 -4.837 8.623 1.00 0.00 N ATOM 200 CA ASP A 509 -8.621 -4.263 8.696 1.00 0.00 C ATOM 201 C ASP A 509 -9.623 -5.121 7.930 1.00 0.00 C ATOM 202 O ASP A 509 -10.687 -5.463 8.448 1.00 0.00 O ATOM 203 CB ASP A 509 -8.619 -2.839 8.137 1.00 0.00 C ATOM 204 CG ASP A 509 -7.498 -1.994 8.711 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.990 -2.341 9.797 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.131 -0.984 8.074 1.00 0.00 O ATOM 0 H ASP A 509 -6.634 -4.319 8.031 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.920 -4.234 9.744 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.522 -2.878 7.052 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.576 -2.365 8.355 1.00 0.00 H new ATOM 211 N CYS A 510 -9.278 -5.465 6.694 1.00 0.00 N ATOM 212 CA CYS A 510 -10.147 -6.282 5.856 1.00 0.00 C ATOM 213 C CYS A 510 -9.563 -7.679 5.666 1.00 0.00 C ATOM 214 O CYS A 510 -10.295 -8.666 5.605 1.00 0.00 O ATOM 215 CB CYS A 510 -10.353 -5.613 4.495 1.00 0.00 C ATOM 216 SG CYS A 510 -8.806 -5.229 3.614 1.00 0.00 S ATOM 0 H CYS A 510 -8.402 -5.190 6.250 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.111 -6.376 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.962 -6.266 3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.916 -4.691 4.637 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.012 -4.564 4.400 1.00 0.00 H new ATOM 221 N GLY A 511 -8.239 -7.753 5.573 1.00 0.00 N ATOM 222 CA GLY A 511 -7.579 -9.033 5.391 1.00 0.00 C ATOM 223 C GLY A 511 -6.886 -9.142 4.047 1.00 0.00 C ATOM 224 O GLY A 511 -6.608 -10.242 3.571 1.00 0.00 O ATOM 0 H GLY A 511 -7.612 -6.950 5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.848 -9.178 6.186 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.313 -9.833 5.484 1.00 0.00 H new ATOM 228 N LYS A 512 -6.608 -7.997 3.432 1.00 0.00 N ATOM 229 CA LYS A 512 -5.943 -7.967 2.135 1.00 0.00 C ATOM 230 C LYS A 512 -4.455 -8.270 2.278 1.00 0.00 C ATOM 231 O LYS A 512 -3.946 -8.413 3.389 1.00 0.00 O ATOM 232 CB LYS A 512 -6.135 -6.601 1.472 1.00 0.00 C ATOM 233 CG LYS A 512 -7.318 -6.547 0.521 1.00 0.00 C ATOM 234 CD LYS A 512 -7.041 -5.635 -0.662 1.00 0.00 C ATOM 235 CE LYS A 512 -5.973 -6.217 -1.576 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.016 -5.611 -2.936 1.00 0.00 N ATOM 0 H LYS A 512 -6.833 -7.077 3.811 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.393 -8.736 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.268 -5.846 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.228 -6.341 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.544 -7.551 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.200 -6.194 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.960 -5.481 -1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.720 -4.657 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -4.989 -6.052 -1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.111 -7.295 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.273 -6.034 -3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.946 -5.790 -3.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.859 -4.585 -2.864 1.00 0.00 H new ATOM 250 N ALA A 513 -3.764 -8.365 1.147 1.00 0.00 N ATOM 251 CA ALA A 513 -2.333 -8.646 1.148 1.00 0.00 C ATOM 252 C ALA A 513 -1.582 -7.675 0.244 1.00 0.00 C ATOM 253 O ALA A 513 -2.092 -7.259 -0.797 1.00 0.00 O ATOM 254 CB ALA A 513 -2.078 -10.082 0.711 1.00 0.00 C ATOM 0 H ALA A 513 -4.171 -8.252 0.219 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.962 -8.515 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.006 -10.279 0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.576 -10.765 1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.470 -10.231 -0.295 1.00 0.00 H new ATOM 260 N PHE A 514 -0.368 -7.317 0.648 1.00 0.00 N ATOM 261 CA PHE A 514 0.453 -6.393 -0.126 1.00 0.00 C ATOM 262 C PHE A 514 1.937 -6.698 0.059 1.00 0.00 C ATOM 263 O PHE A 514 2.366 -7.114 1.135 1.00 0.00 O ATOM 264 CB PHE A 514 0.162 -4.949 0.289 1.00 0.00 C ATOM 265 CG PHE A 514 -1.290 -4.579 0.193 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.148 -4.801 1.258 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.798 -4.007 -0.963 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.485 -4.462 1.171 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.134 -3.666 -1.056 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.978 -3.893 0.014 1.00 0.00 C ATOM 0 H PHE A 514 0.069 -7.652 1.506 1.00 0.00 H new ATOM 0 HA PHE A 514 0.203 -6.519 -1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.500 -4.799 1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.743 -4.275 -0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.768 -5.244 2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.142 -3.826 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.144 -4.642 2.008 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.518 -3.223 -1.963 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.022 -3.626 -0.055 1.00 0.00 H new ATOM 280 N SER A 515 2.715 -6.488 -0.998 1.00 0.00 N ATOM 281 CA SER A 515 4.149 -6.744 -0.954 1.00 0.00 C ATOM 282 C SER A 515 4.930 -5.440 -0.819 1.00 0.00 C ATOM 283 O SER A 515 6.070 -5.336 -1.273 1.00 0.00 O ATOM 284 CB SER A 515 4.594 -7.489 -2.214 1.00 0.00 C ATOM 285 OG SER A 515 5.896 -8.027 -2.056 1.00 0.00 O ATOM 0 H SER A 515 2.376 -6.141 -1.895 1.00 0.00 H new ATOM 0 HA SER A 515 4.356 -7.363 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.890 -8.292 -2.433 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.579 -6.810 -3.066 1.00 0.00 H new ATOM 0 HG SER A 515 6.477 -7.360 -1.634 1.00 0.00 H new ATOM 291 N ASP A 516 4.308 -4.448 -0.192 1.00 0.00 N ATOM 292 CA ASP A 516 4.944 -3.150 0.005 1.00 0.00 C ATOM 293 C ASP A 516 4.192 -2.329 1.048 1.00 0.00 C ATOM 294 O ASP A 516 2.966 -2.216 0.999 1.00 0.00 O ATOM 295 CB ASP A 516 5.007 -2.383 -1.317 1.00 0.00 C ATOM 296 CG ASP A 516 6.280 -2.667 -2.090 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.374 -2.416 -1.544 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.182 -3.139 -3.242 1.00 0.00 O ATOM 0 H ASP A 516 3.364 -4.517 0.189 1.00 0.00 H new ATOM 0 HA ASP A 516 5.958 -3.321 0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.146 -2.649 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.937 -1.314 -1.117 1.00 0.00 H new ATOM 303 N HIS A 517 4.933 -1.759 1.992 1.00 0.00 N ATOM 304 CA HIS A 517 4.336 -0.949 3.048 1.00 0.00 C ATOM 305 C HIS A 517 3.424 0.123 2.460 1.00 0.00 C ATOM 306 O HIS A 517 2.243 0.201 2.799 1.00 0.00 O ATOM 307 CB HIS A 517 5.427 -0.297 3.898 1.00 0.00 C ATOM 308 CG HIS A 517 4.971 0.939 4.612 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.451 2.197 4.318 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.073 1.104 5.611 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.869 3.083 5.106 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.028 2.445 5.900 1.00 0.00 N ATOM 0 H HIS A 517 5.948 -1.843 2.048 1.00 0.00 H new ATOM 0 HA HIS A 517 3.737 -1.604 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.785 -1.019 4.632 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.273 -0.046 3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.499 0.326 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.050 4.148 5.102 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.441 2.879 6.612 1.00 0.00 H new ATOM 320 N ILE A 518 3.980 0.948 1.579 1.00 0.00 N ATOM 321 CA ILE A 518 3.216 2.015 0.944 1.00 0.00 C ATOM 322 C ILE A 518 1.922 1.480 0.340 1.00 0.00 C ATOM 323 O ILE A 518 0.851 2.052 0.536 1.00 0.00 O ATOM 324 CB ILE A 518 4.034 2.714 -0.158 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.311 3.318 0.430 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.198 3.787 -0.838 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.054 4.297 1.553 1.00 0.00 C ATOM 0 H ILE A 518 4.957 0.898 1.289 1.00 0.00 H new ATOM 0 HA ILE A 518 2.978 2.739 1.723 1.00 0.00 H new ATOM 0 HB ILE A 518 4.316 1.973 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.948 2.514 0.799 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.863 3.823 -0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.790 4.272 -1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.315 3.331 -1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.889 4.528 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 518 6.003 4.685 1.922 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.443 5.121 1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.530 3.791 2.364 1.00 0.00 H new ATOM 339 N GLY A 519 2.030 0.377 -0.395 1.00 0.00 N ATOM 340 CA GLY A 519 0.861 -0.218 -1.016 1.00 0.00 C ATOM 341 C GLY A 519 -0.218 -0.562 -0.009 1.00 0.00 C ATOM 342 O GLY A 519 -1.410 -0.454 -0.303 1.00 0.00 O ATOM 0 H GLY A 519 2.906 -0.115 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.456 0.472 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.157 -1.121 -1.550 1.00 0.00 H new ATOM 346 N LEU A 520 0.198 -0.980 1.182 1.00 0.00 N ATOM 347 CA LEU A 520 -0.743 -1.343 2.236 1.00 0.00 C ATOM 348 C LEU A 520 -1.367 -0.100 2.861 1.00 0.00 C ATOM 349 O LEU A 520 -2.589 0.037 2.906 1.00 0.00 O ATOM 350 CB LEU A 520 -0.037 -2.169 3.313 1.00 0.00 C ATOM 351 CG LEU A 520 -0.755 -2.271 4.659 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.157 -2.832 4.476 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.044 -3.132 5.626 1.00 0.00 C ATOM 0 H LEU A 520 1.180 -1.076 1.442 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.538 -1.941 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.115 -3.177 2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.951 -1.740 3.482 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.839 -1.269 5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.652 -2.897 5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.729 -2.176 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.096 -3.826 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.482 -3.193 6.579 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.161 -4.133 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.027 -2.687 5.782 1.00 0.00 H new ATOM 365 N ASN A 521 -0.520 0.805 3.340 1.00 0.00 N ATOM 366 CA ASN A 521 -0.989 2.039 3.961 1.00 0.00 C ATOM 367 C ASN A 521 -1.936 2.790 3.030 1.00 0.00 C ATOM 368 O ASN A 521 -3.012 3.223 3.442 1.00 0.00 O ATOM 369 CB ASN A 521 0.197 2.932 4.329 1.00 0.00 C ATOM 370 CG ASN A 521 -0.083 3.793 5.546 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.968 3.487 6.345 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.673 4.875 5.691 1.00 0.00 N ATOM 0 H ASN A 521 0.495 0.707 3.310 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.532 1.776 4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.071 2.310 4.521 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.442 3.573 3.482 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.532 5.492 6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.395 5.089 5.003 1.00 0.00 H new ATOM 379 N GLN A 522 -1.528 2.939 1.774 1.00 0.00 N ATOM 380 CA GLN A 522 -2.340 3.638 0.785 1.00 0.00 C ATOM 381 C GLN A 522 -3.711 2.984 0.647 1.00 0.00 C ATOM 382 O GLN A 522 -4.683 3.631 0.254 1.00 0.00 O ATOM 383 CB GLN A 522 -1.631 3.655 -0.569 1.00 0.00 C ATOM 384 CG GLN A 522 -0.794 4.902 -0.803 1.00 0.00 C ATOM 385 CD GLN A 522 -1.591 6.031 -1.426 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.673 5.814 -1.974 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.060 7.246 -1.346 1.00 0.00 N ATOM 0 H GLN A 522 -0.640 2.585 1.417 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.479 4.664 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -0.989 2.777 -0.644 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.376 3.574 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.376 5.238 0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.046 4.655 -1.452 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.161 7.380 -0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.551 8.045 -1.748 1.00 0.00 H new ATOM 396 N HIS A 523 -3.783 1.697 0.972 1.00 0.00 N ATOM 397 CA HIS A 523 -5.036 0.955 0.883 1.00 0.00 C ATOM 398 C HIS A 523 -5.861 1.129 2.155 1.00 0.00 C ATOM 399 O HIS A 523 -7.091 1.132 2.113 1.00 0.00 O ATOM 400 CB HIS A 523 -4.758 -0.529 0.640 1.00 0.00 C ATOM 401 CG HIS A 523 -5.913 -1.418 0.983 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.920 -1.722 0.091 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.218 -2.072 2.128 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.794 -2.523 0.673 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.391 -2.751 1.910 1.00 0.00 N ATOM 0 H HIS A 523 -2.989 1.147 1.299 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.607 1.352 0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.497 -0.674 -0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.891 -0.829 1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.645 -2.062 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.686 -2.923 0.215 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.873 -3.336 2.592 1.00 0.00 H new ATOM 413 N ARG A 524 -5.175 1.272 3.285 1.00 0.00 N ATOM 414 CA ARG A 524 -5.844 1.443 4.568 1.00 0.00 C ATOM 415 C ARG A 524 -6.628 2.752 4.601 1.00 0.00 C ATOM 416 O ARG A 524 -7.475 2.958 5.472 1.00 0.00 O ATOM 417 CB ARG A 524 -4.823 1.419 5.707 1.00 0.00 C ATOM 418 CG ARG A 524 -4.487 0.019 6.194 1.00 0.00 C ATOM 419 CD ARG A 524 -3.084 -0.046 6.777 1.00 0.00 C ATOM 420 NE ARG A 524 -2.991 0.649 8.058 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.408 0.132 9.208 1.00 0.00 C ATOM 422 NH1 ARG A 524 -3.944 -1.081 9.237 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.290 0.827 10.332 1.00 0.00 N ATOM 0 H ARG A 524 -4.156 1.273 3.337 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.543 0.617 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.908 1.908 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.210 2.002 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.211 -0.288 6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.571 -0.685 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.794 -1.088 6.908 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.378 0.395 6.073 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.583 1.584 8.070 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.036 -1.618 8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.264 -1.476 10.121 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.878 1.760 10.314 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.611 0.428 11.214 1.00 0.00 H new ATOM 437 N ARG A 525 -6.341 3.633 3.649 1.00 0.00 N ATOM 438 CA ARG A 525 -7.017 4.922 3.570 1.00 0.00 C ATOM 439 C ARG A 525 -8.531 4.739 3.522 1.00 0.00 C ATOM 440 O ARG A 525 -9.286 5.621 3.932 1.00 0.00 O ATOM 441 CB ARG A 525 -6.546 5.695 2.337 1.00 0.00 C ATOM 442 CG ARG A 525 -5.048 5.949 2.314 1.00 0.00 C ATOM 443 CD ARG A 525 -4.677 7.000 1.279 1.00 0.00 C ATOM 444 NE ARG A 525 -5.039 8.347 1.712 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.053 9.400 0.904 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.727 9.264 -0.374 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.393 10.594 1.373 1.00 0.00 N ATOM 0 H ARG A 525 -5.644 3.477 2.921 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.765 5.492 4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.826 5.140 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.069 6.651 2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.718 6.276 3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.523 5.019 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.605 6.957 1.087 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.179 6.775 0.338 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.295 8.486 2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.465 8.348 -0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.739 10.075 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.644 10.703 2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.403 11.402 0.751 1.00 0.00 H new ATOM 461 N ILE A 526 -8.967 3.589 3.017 1.00 0.00 N ATOM 462 CA ILE A 526 -10.390 3.291 2.916 1.00 0.00 C ATOM 463 C ILE A 526 -10.992 3.009 4.288 1.00 0.00 C ATOM 464 O ILE A 526 -12.178 3.248 4.519 1.00 0.00 O ATOM 465 CB ILE A 526 -10.648 2.083 1.996 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.217 0.787 2.687 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.912 2.256 0.676 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.356 -0.439 1.813 1.00 0.00 C ATOM 0 H ILE A 526 -8.355 2.849 2.672 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.867 4.172 2.487 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.716 2.024 1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.178 0.882 3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.814 0.650 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.104 1.394 0.037 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.262 3.161 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.841 2.337 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.033 -1.320 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.398 -0.559 1.517 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.737 -0.323 0.923 1.00 0.00 H new ATOM 480 N HIS A 527 -10.166 2.501 5.197 1.00 0.00 N ATOM 481 CA HIS A 527 -10.617 2.189 6.549 1.00 0.00 C ATOM 482 C HIS A 527 -10.388 3.372 7.485 1.00 0.00 C ATOM 483 O HIS A 527 -11.257 3.723 8.284 1.00 0.00 O ATOM 484 CB HIS A 527 -9.887 0.955 7.080 1.00 0.00 C ATOM 485 CG HIS A 527 -9.894 -0.201 6.127 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.049 -0.833 5.719 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.877 -0.838 5.501 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.743 -1.809 4.884 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.431 -1.834 4.734 1.00 0.00 N ATOM 0 H HIS A 527 -9.182 2.297 5.023 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.686 1.981 6.510 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.855 1.223 7.306 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.349 0.645 8.018 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.826 -0.606 5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.446 -2.474 4.405 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.914 -2.486 4.145 1.00 0.00 H new ATOM 497 N THR A 528 -9.211 3.983 7.382 1.00 0.00 N ATOM 498 CA THR A 528 -8.867 5.124 8.220 1.00 0.00 C ATOM 499 C THR A 528 -9.842 6.276 8.007 1.00 0.00 C ATOM 500 O THR A 528 -9.794 6.964 6.988 1.00 0.00 O ATOM 501 CB THR A 528 -7.436 5.619 7.935 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.355 6.146 6.606 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.430 4.490 8.101 1.00 0.00 C ATOM 0 H THR A 528 -8.481 3.706 6.726 1.00 0.00 H new ATOM 0 HA THR A 528 -8.928 4.786 9.255 1.00 0.00 H new ATOM 0 HB THR A 528 -7.198 6.405 8.652 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.108 6.753 6.448 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.427 4.863 7.895 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.473 4.111 9.122 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.668 3.685 7.405 1.00 0.00 H new