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= 0.527 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= -0.622 K(o=-1.6,f=-6.4!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.72 K(o=-1.6,f=-2.4) 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= -0.0286 USER MOD Single : A 517 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=-0.37) USER MOD Single : A 521 ASN : amide:sc= -0.0613 K(o=-0.061,f=-0.58) USER MOD Single : A 522 GLN : amide:sc= -0.0778 K(o=-0.078,f=-1.1!) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.571 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.829 -13.778 -0.539 1.00 0.00 N ATOM 88 CA GLU A 502 6.036 -13.104 0.738 1.00 0.00 C ATOM 89 C GLU A 502 5.248 -11.799 0.797 1.00 0.00 C ATOM 90 O GLU A 502 5.518 -10.863 0.044 1.00 0.00 O ATOM 91 CB GLU A 502 7.524 -12.826 0.957 1.00 0.00 C ATOM 92 CG GLU A 502 8.405 -14.051 0.780 1.00 0.00 C ATOM 93 CD GLU A 502 8.834 -14.257 -0.659 1.00 0.00 C ATOM 94 OE1 GLU A 502 9.725 -13.516 -1.124 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.280 -15.159 -1.321 1.00 0.00 O ATOM 0 HA GLU A 502 5.677 -13.761 1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.847 -12.053 0.260 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.667 -12.429 1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 502 9.290 -13.951 1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.867 -14.934 1.125 1.00 0.00 H new ATOM 102 N LYS A 503 4.273 -11.743 1.697 1.00 0.00 N ATOM 103 CA LYS A 503 3.445 -10.553 1.858 1.00 0.00 C ATOM 104 C LYS A 503 3.263 -10.212 3.333 1.00 0.00 C ATOM 105 O LYS A 503 2.205 -10.436 3.921 1.00 0.00 O ATOM 106 CB LYS A 503 2.080 -10.765 1.200 1.00 0.00 C ATOM 107 CG LYS A 503 2.112 -10.664 -0.315 1.00 0.00 C ATOM 108 CD LYS A 503 0.746 -10.938 -0.921 1.00 0.00 C ATOM 109 CE LYS A 503 0.857 -11.351 -2.381 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.364 -10.990 -3.154 1.00 0.00 N ATOM 0 H LYS A 503 4.036 -12.509 2.327 1.00 0.00 H new ATOM 0 HA LYS A 503 3.951 -9.719 1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.699 -11.746 1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.380 -10.027 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.448 -9.669 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.837 -11.374 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.247 -11.725 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.125 -10.046 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.726 -10.870 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.021 -12.427 -2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -0.249 -11.288 -4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.190 -11.469 -2.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.507 -9.961 -3.117 1.00 0.00 H new ATOM 124 N PRO A 504 4.318 -9.655 3.947 1.00 0.00 N ATOM 125 CA PRO A 504 4.298 -9.268 5.361 1.00 0.00 C ATOM 126 C PRO A 504 3.390 -8.072 5.622 1.00 0.00 C ATOM 127 O PRO A 504 3.043 -7.781 6.767 1.00 0.00 O ATOM 128 CB PRO A 504 5.757 -8.906 5.650 1.00 0.00 C ATOM 129 CG PRO A 504 6.318 -8.511 4.328 1.00 0.00 C ATOM 130 CD PRO A 504 5.611 -9.359 3.307 1.00 0.00 C ATOM 0 HA PRO A 504 3.908 -10.064 5.996 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.827 -8.090 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.299 -9.752 6.073 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.154 -7.451 4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.395 -8.678 4.296 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.481 -8.828 2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.168 -10.270 3.086 1.00 0.00 H new ATOM 138 N PHE A 505 3.008 -7.381 4.553 1.00 0.00 N ATOM 139 CA PHE A 505 2.140 -6.214 4.667 1.00 0.00 C ATOM 140 C PHE A 505 0.715 -6.553 4.239 1.00 0.00 C ATOM 141 O PHE A 505 0.290 -6.214 3.134 1.00 0.00 O ATOM 142 CB PHE A 505 2.681 -5.064 3.815 1.00 0.00 C ATOM 143 CG PHE A 505 4.066 -4.632 4.202 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.269 -3.814 5.301 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.165 -5.044 3.466 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.543 -3.414 5.658 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.442 -4.648 3.819 1.00 0.00 C ATOM 148 CZ PHE A 505 6.631 -3.833 4.917 1.00 0.00 C ATOM 0 H PHE A 505 3.286 -7.609 3.598 1.00 0.00 H new ATOM 0 HA PHE A 505 2.123 -5.905 5.712 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.683 -5.368 2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.006 -4.212 3.899 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.423 -3.485 5.886 1.00 0.00 H new ATOM 0 HD2 PHE A 505 5.023 -5.682 2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.688 -2.774 6.516 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.290 -4.976 3.236 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.627 -3.524 5.196 1.00 0.00 H new ATOM 158 N ASP A 506 -0.018 -7.223 5.121 1.00 0.00 N ATOM 159 CA ASP A 506 -1.395 -7.608 4.836 1.00 0.00 C ATOM 160 C ASP A 506 -2.372 -6.795 5.680 1.00 0.00 C ATOM 161 O ASP A 506 -2.263 -6.750 6.906 1.00 0.00 O ATOM 162 CB ASP A 506 -1.595 -9.101 5.099 1.00 0.00 C ATOM 163 CG ASP A 506 -0.842 -9.579 6.326 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.350 -9.378 7.449 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.253 -10.154 6.162 1.00 0.00 O ATOM 0 H ASP A 506 0.319 -7.511 6.040 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.593 -7.403 3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.658 -9.305 5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.263 -9.668 4.229 1.00 0.00 H new ATOM 170 N CYS A 507 -3.327 -6.152 5.016 1.00 0.00 N ATOM 171 CA CYS A 507 -4.323 -5.339 5.703 1.00 0.00 C ATOM 172 C CYS A 507 -5.059 -6.158 6.759 1.00 0.00 C ATOM 173 O CYS A 507 -5.819 -7.070 6.433 1.00 0.00 O ATOM 174 CB CYS A 507 -5.323 -4.764 4.699 1.00 0.00 C ATOM 175 SG CYS A 507 -6.402 -3.465 5.384 1.00 0.00 S ATOM 0 H CYS A 507 -3.432 -6.179 4.002 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.806 -4.519 6.200 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.775 -4.356 3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.945 -5.574 4.317 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.710 -2.696 6.171 1.00 0.00 H new ATOM 180 N ILE A 508 -4.828 -5.825 8.025 1.00 0.00 N ATOM 181 CA ILE A 508 -5.470 -6.528 9.128 1.00 0.00 C ATOM 182 C ILE A 508 -6.895 -6.031 9.342 1.00 0.00 C ATOM 183 O ILE A 508 -7.614 -6.529 10.209 1.00 0.00 O ATOM 184 CB ILE A 508 -4.678 -6.362 10.439 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.598 -4.884 10.828 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.284 -6.953 10.294 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.053 -4.654 12.220 1.00 0.00 C ATOM 0 H ILE A 508 -4.201 -5.073 8.312 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.493 -7.584 8.858 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.199 -6.900 11.232 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.968 -4.361 10.109 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.593 -4.444 10.759 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.737 -6.828 11.228 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.362 -8.014 10.058 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.753 -6.441 9.491 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.025 -3.584 12.428 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.696 -5.148 12.949 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.045 -5.064 12.288 1.00 0.00 H new ATOM 199 N ASP A 509 -7.298 -5.047 8.546 1.00 0.00 N ATOM 200 CA ASP A 509 -8.640 -4.484 8.645 1.00 0.00 C ATOM 201 C ASP A 509 -9.642 -5.326 7.863 1.00 0.00 C ATOM 202 O ASP A 509 -10.710 -5.671 8.371 1.00 0.00 O ATOM 203 CB ASP A 509 -8.651 -3.044 8.128 1.00 0.00 C ATOM 204 CG ASP A 509 -7.475 -2.236 8.640 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.936 -2.584 9.712 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.092 -1.256 7.968 1.00 0.00 O ATOM 0 H ASP A 509 -6.715 -4.622 7.825 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.932 -4.487 9.695 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.635 -3.052 7.038 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.580 -2.560 8.430 1.00 0.00 H new ATOM 211 N CYS A 510 -9.293 -5.654 6.624 1.00 0.00 N ATOM 212 CA CYS A 510 -10.162 -6.455 5.770 1.00 0.00 C ATOM 213 C CYS A 510 -9.575 -7.846 5.549 1.00 0.00 C ATOM 214 O CYS A 510 -10.305 -8.832 5.453 1.00 0.00 O ATOM 215 CB CYS A 510 -10.372 -5.758 4.424 1.00 0.00 C ATOM 216 SG CYS A 510 -8.828 -5.368 3.540 1.00 0.00 S ATOM 0 H CYS A 510 -8.413 -5.377 6.188 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.124 -6.561 6.271 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.990 -6.394 3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.928 -4.835 4.588 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.045 -4.680 4.317 1.00 0.00 H new ATOM 221 N GLY A 511 -8.250 -7.918 5.469 1.00 0.00 N ATOM 222 CA GLY A 511 -7.587 -9.192 5.259 1.00 0.00 C ATOM 223 C GLY A 511 -6.863 -9.257 3.929 1.00 0.00 C ATOM 224 O GLY A 511 -6.560 -10.342 3.431 1.00 0.00 O ATOM 0 H GLY A 511 -7.624 -7.117 5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.875 -9.365 6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.324 -9.994 5.308 1.00 0.00 H new ATOM 228 N LYS A 512 -6.587 -8.094 3.349 1.00 0.00 N ATOM 229 CA LYS A 512 -5.895 -8.022 2.068 1.00 0.00 C ATOM 230 C LYS A 512 -4.402 -8.281 2.241 1.00 0.00 C ATOM 231 O LYS A 512 -3.902 -8.359 3.362 1.00 0.00 O ATOM 232 CB LYS A 512 -6.114 -6.652 1.423 1.00 0.00 C ATOM 233 CG LYS A 512 -7.283 -6.616 0.453 1.00 0.00 C ATOM 234 CD LYS A 512 -6.999 -5.703 -0.728 1.00 0.00 C ATOM 235 CE LYS A 512 -5.901 -6.267 -1.617 1.00 0.00 C ATOM 236 NZ LYS A 512 -5.936 -5.676 -2.984 1.00 0.00 N ATOM 0 H LYS A 512 -6.832 -7.187 3.747 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.307 -8.793 1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.280 -5.913 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.206 -6.359 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.490 -7.624 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.178 -6.273 0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.909 -5.569 -1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.705 -4.718 -0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -4.930 -6.073 -1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.010 -7.349 -1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.173 -6.086 -3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.853 -5.883 -3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.807 -4.646 -2.920 1.00 0.00 H new ATOM 250 N ALA A 513 -3.696 -8.413 1.123 1.00 0.00 N ATOM 251 CA ALA A 513 -2.260 -8.660 1.151 1.00 0.00 C ATOM 252 C ALA A 513 -1.516 -7.676 0.255 1.00 0.00 C ATOM 253 O ALA A 513 -2.016 -7.279 -0.798 1.00 0.00 O ATOM 254 CB ALA A 513 -1.962 -10.091 0.728 1.00 0.00 C ATOM 0 H ALA A 513 -4.095 -8.353 0.186 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.912 -8.515 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.886 -10.261 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.455 -10.783 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.331 -10.256 -0.284 1.00 0.00 H new ATOM 260 N PHE A 514 -0.319 -7.285 0.679 1.00 0.00 N ATOM 261 CA PHE A 514 0.494 -6.345 -0.085 1.00 0.00 C ATOM 262 C PHE A 514 1.981 -6.623 0.117 1.00 0.00 C ATOM 263 O PHE A 514 2.407 -7.024 1.199 1.00 0.00 O ATOM 264 CB PHE A 514 0.172 -4.907 0.328 1.00 0.00 C ATOM 265 CG PHE A 514 -1.283 -4.558 0.198 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.156 -4.767 1.254 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.778 -4.021 -0.979 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.496 -4.447 1.137 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.117 -3.699 -1.101 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.976 -3.911 -0.041 1.00 0.00 C ATOM 0 H PHE A 514 0.110 -7.604 1.548 1.00 0.00 H new ATOM 0 HA PHE A 514 0.258 -6.474 -1.141 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.483 -4.756 1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.758 -4.222 -0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.785 -5.184 2.179 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.110 -3.852 -1.811 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.167 -4.616 1.967 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.491 -3.282 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.022 -3.658 -0.133 1.00 0.00 H new ATOM 280 N SER A 515 2.765 -6.407 -0.935 1.00 0.00 N ATOM 281 CA SER A 515 4.203 -6.638 -0.876 1.00 0.00 C ATOM 282 C SER A 515 4.960 -5.320 -0.735 1.00 0.00 C ATOM 283 O SER A 515 6.037 -5.146 -1.305 1.00 0.00 O ATOM 284 CB SER A 515 4.674 -7.378 -2.129 1.00 0.00 C ATOM 285 OG SER A 515 3.959 -8.588 -2.306 1.00 0.00 O ATOM 0 H SER A 515 2.428 -6.073 -1.838 1.00 0.00 H new ATOM 0 HA SER A 515 4.412 -7.252 -0.000 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.539 -6.741 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 515 5.740 -7.590 -2.050 1.00 0.00 H new ATOM 0 HG SER A 515 4.278 -9.041 -3.114 1.00 0.00 H new ATOM 291 N ASP A 516 4.387 -4.395 0.028 1.00 0.00 N ATOM 292 CA ASP A 516 5.007 -3.093 0.246 1.00 0.00 C ATOM 293 C ASP A 516 4.203 -2.270 1.247 1.00 0.00 C ATOM 294 O ASP A 516 2.975 -2.209 1.174 1.00 0.00 O ATOM 295 CB ASP A 516 5.127 -2.334 -1.077 1.00 0.00 C ATOM 296 CG ASP A 516 6.569 -2.119 -1.492 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.197 -1.165 -0.986 1.00 0.00 O ATOM 298 OD2 ASP A 516 7.071 -2.906 -2.321 1.00 0.00 O ATOM 0 H ASP A 516 3.495 -4.523 0.506 1.00 0.00 H new ATOM 0 HA ASP A 516 6.004 -3.256 0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.606 -2.887 -1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.631 -1.368 -0.985 1.00 0.00 H new ATOM 303 N HIS A 517 4.904 -1.639 2.184 1.00 0.00 N ATOM 304 CA HIS A 517 4.255 -0.819 3.202 1.00 0.00 C ATOM 305 C HIS A 517 3.324 0.206 2.562 1.00 0.00 C ATOM 306 O HIS A 517 2.144 0.285 2.904 1.00 0.00 O ATOM 307 CB HIS A 517 5.304 -0.108 4.058 1.00 0.00 C ATOM 308 CG HIS A 517 4.803 1.153 4.693 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.254 2.406 4.334 1.00 0.00 N ATOM 310 CD2 HIS A 517 3.884 1.350 5.667 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.635 3.319 5.062 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.798 2.704 5.877 1.00 0.00 N ATOM 0 H HIS A 517 5.920 -1.680 2.260 1.00 0.00 H new ATOM 0 HA HIS A 517 3.661 -1.475 3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.646 -0.788 4.839 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.169 0.126 3.438 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.323 0.585 6.183 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.788 4.386 5.001 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.186 3.161 6.553 1.00 0.00 H new ATOM 320 N ILE A 518 3.862 0.989 1.633 1.00 0.00 N ATOM 321 CA ILE A 518 3.079 2.008 0.946 1.00 0.00 C ATOM 322 C ILE A 518 1.801 1.417 0.360 1.00 0.00 C ATOM 323 O ILE A 518 0.704 1.916 0.606 1.00 0.00 O ATOM 324 CB ILE A 518 3.888 2.673 -0.183 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.150 3.328 0.382 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.034 3.699 -0.913 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.869 4.355 1.457 1.00 0.00 C ATOM 0 H ILE A 518 4.837 0.937 1.339 1.00 0.00 H new ATOM 0 HA ILE A 518 2.820 2.762 1.690 1.00 0.00 H new ATOM 0 HB ILE A 518 4.188 1.905 -0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.799 2.554 0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.697 3.805 -0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.620 4.160 -1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.162 3.206 -1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.707 4.466 -0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.809 4.778 1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.246 5.150 1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.349 3.879 2.288 1.00 0.00 H new ATOM 339 N GLY A 519 1.952 0.348 -0.416 1.00 0.00 N ATOM 340 CA GLY A 519 0.802 -0.295 -1.024 1.00 0.00 C ATOM 341 C GLY A 519 -0.274 -0.636 -0.012 1.00 0.00 C ATOM 342 O GLY A 519 -1.466 -0.573 -0.317 1.00 0.00 O ATOM 0 H GLY A 519 2.850 -0.084 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.384 0.361 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.124 -1.206 -1.529 1.00 0.00 H new ATOM 346 N LEU A 520 0.145 -0.998 1.195 1.00 0.00 N ATOM 347 CA LEU A 520 -0.792 -1.351 2.256 1.00 0.00 C ATOM 348 C LEU A 520 -1.432 -0.103 2.855 1.00 0.00 C ATOM 349 O LEU A 520 -2.654 0.037 2.862 1.00 0.00 O ATOM 350 CB LEU A 520 -0.078 -2.148 3.350 1.00 0.00 C ATOM 351 CG LEU A 520 -0.816 -2.267 4.683 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.212 -2.834 4.472 1.00 0.00 C ATOM 353 CD2 LEU A 520 -0.028 -3.135 5.653 1.00 0.00 C ATOM 0 H LEU A 520 1.127 -1.055 1.464 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.579 -1.967 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.114 -3.153 2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.892 -1.686 3.534 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.912 -1.270 5.113 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.722 -2.911 5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.777 -2.175 3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.138 -3.823 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.568 -3.209 6.597 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.099 -4.131 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.950 -2.688 5.829 1.00 0.00 H new ATOM 365 N ASN A 521 -0.597 0.801 3.356 1.00 0.00 N ATOM 366 CA ASN A 521 -1.082 2.039 3.956 1.00 0.00 C ATOM 367 C ASN A 521 -2.025 2.771 3.007 1.00 0.00 C ATOM 368 O ASN A 521 -3.101 3.216 3.407 1.00 0.00 O ATOM 369 CB ASN A 521 0.094 2.946 4.324 1.00 0.00 C ATOM 370 CG ASN A 521 -0.204 3.819 5.528 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.762 3.355 6.522 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.169 5.091 5.443 1.00 0.00 N ATOM 0 H ASN A 521 0.418 0.700 3.359 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.633 1.783 4.861 1.00 0.00 H new ATOM 0 HB2 ASN A 521 0.971 2.333 4.531 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.342 3.579 3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.004 5.726 6.222 1.00 0.00 H new ATOM 0 HD22 ASN A 521 0.629 5.432 4.599 1.00 0.00 H new ATOM 379 N GLN A 522 -1.614 2.891 1.748 1.00 0.00 N ATOM 380 CA GLN A 522 -2.423 3.569 0.742 1.00 0.00 C ATOM 381 C GLN A 522 -3.790 2.905 0.605 1.00 0.00 C ATOM 382 O GLN A 522 -4.761 3.540 0.192 1.00 0.00 O ATOM 383 CB GLN A 522 -1.704 3.566 -0.607 1.00 0.00 C ATOM 384 CG GLN A 522 -0.874 4.815 -0.857 1.00 0.00 C ATOM 385 CD GLN A 522 -1.676 5.931 -1.497 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.559 5.684 -2.319 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.374 7.169 -1.121 1.00 0.00 N ATOM 0 H GLN A 522 -0.726 2.528 1.401 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.571 4.600 1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.055 2.692 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.442 3.465 -1.403 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.460 5.166 0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.031 4.563 -1.501 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.635 7.328 -0.437 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.882 7.960 -1.517 1.00 0.00 H new ATOM 396 N HIS A 523 -3.858 1.624 0.953 1.00 0.00 N ATOM 397 CA HIS A 523 -5.106 0.874 0.868 1.00 0.00 C ATOM 398 C HIS A 523 -5.928 1.042 2.142 1.00 0.00 C ATOM 399 O HIS A 523 -7.158 1.013 2.107 1.00 0.00 O ATOM 400 CB HIS A 523 -4.819 -0.608 0.624 1.00 0.00 C ATOM 401 CG HIS A 523 -5.973 -1.504 0.954 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.964 -1.819 0.049 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.290 -2.154 2.098 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.842 -2.623 0.623 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.455 -2.842 1.866 1.00 0.00 N ATOM 0 H HIS A 523 -3.064 1.084 1.296 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.682 1.268 0.030 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.547 -0.750 -0.422 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.957 -0.906 1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.730 -2.135 3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.726 -3.031 0.155 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.943 -3.428 2.544 1.00 0.00 H new ATOM 413 N ARG A 524 -5.240 1.216 3.266 1.00 0.00 N ATOM 414 CA ARG A 524 -5.906 1.386 4.551 1.00 0.00 C ATOM 415 C ARG A 524 -6.718 2.678 4.576 1.00 0.00 C ATOM 416 O ARG A 524 -7.563 2.876 5.450 1.00 0.00 O ATOM 417 CB ARG A 524 -4.879 1.395 5.685 1.00 0.00 C ATOM 418 CG ARG A 524 -4.582 0.015 6.248 1.00 0.00 C ATOM 419 CD ARG A 524 -3.161 -0.073 6.784 1.00 0.00 C ATOM 420 NE ARG A 524 -3.081 0.314 8.190 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.408 -0.493 9.194 1.00 0.00 C ATOM 422 NH1 ARG A 524 -3.835 -1.724 8.948 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.309 -0.068 10.447 1.00 0.00 N ATOM 0 H ARG A 524 -4.221 1.243 3.312 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.586 0.546 4.693 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.952 1.837 5.321 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.243 2.035 6.488 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.288 -0.213 7.046 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.726 -0.735 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.792 -1.092 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.510 0.572 6.193 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.757 1.255 8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -3.913 -2.054 7.986 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.085 -2.341 9.721 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.982 0.879 10.640 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.560 -0.688 11.217 1.00 0.00 H new ATOM 437 N ARG A 525 -6.456 3.554 3.611 1.00 0.00 N ATOM 438 CA ARG A 525 -7.161 4.827 3.523 1.00 0.00 C ATOM 439 C ARG A 525 -8.671 4.611 3.491 1.00 0.00 C ATOM 440 O ARG A 525 -9.441 5.480 3.902 1.00 0.00 O ATOM 441 CB ARG A 525 -6.718 5.595 2.276 1.00 0.00 C ATOM 442 CG ARG A 525 -5.224 5.871 2.230 1.00 0.00 C ATOM 443 CD ARG A 525 -4.881 6.903 1.167 1.00 0.00 C ATOM 444 NE ARG A 525 -5.295 8.248 1.557 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.682 8.963 2.495 1.00 0.00 C ATOM 446 NH1 ARG A 525 -3.634 8.463 3.134 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.118 10.180 2.794 1.00 0.00 N ATOM 0 H ARG A 525 -5.761 3.405 2.880 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.914 5.413 4.409 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -7.001 5.027 1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.255 6.542 2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.888 6.225 3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.688 4.944 2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.806 6.893 0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.366 6.632 0.229 1.00 0.00 H new ATOM 0 HE ARG A 525 -6.098 8.661 1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.296 7.528 2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -3.165 9.013 3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.924 10.568 2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -4.647 10.728 3.514 1.00 0.00 H new ATOM 461 N ILE A 526 -9.087 3.449 3.000 1.00 0.00 N ATOM 462 CA ILE A 526 -10.505 3.119 2.915 1.00 0.00 C ATOM 463 C ILE A 526 -11.089 2.845 4.297 1.00 0.00 C ATOM 464 O ILE A 526 -12.277 3.065 4.535 1.00 0.00 O ATOM 465 CB ILE A 526 -10.744 1.893 2.016 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.275 0.618 2.719 1.00 0.00 C ATOM 467 CG2 ILE A 526 -10.028 2.064 0.684 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.399 -0.624 1.864 1.00 0.00 C ATOM 0 H ILE A 526 -8.463 2.720 2.655 1.00 0.00 H new ATOM 0 HA ILE A 526 -11.005 3.983 2.477 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.813 1.806 1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.234 0.740 3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.856 0.481 3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.207 1.189 0.060 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.406 2.953 0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.957 2.173 0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.048 -1.489 2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.442 -0.771 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.796 -0.508 0.964 1.00 0.00 H new ATOM 480 N HIS A 527 -10.246 2.364 5.205 1.00 0.00 N ATOM 481 CA HIS A 527 -10.678 2.061 6.565 1.00 0.00 C ATOM 482 C HIS A 527 -10.473 3.264 7.481 1.00 0.00 C ATOM 483 O HIS A 527 -11.348 3.611 8.274 1.00 0.00 O ATOM 484 CB HIS A 527 -9.913 0.854 7.109 1.00 0.00 C ATOM 485 CG HIS A 527 -9.876 -0.307 6.164 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.011 -0.958 5.727 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.833 -0.933 5.571 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.666 -1.935 4.907 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.350 -1.941 4.795 1.00 0.00 N ATOM 0 H HIS A 527 -9.260 2.176 5.024 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.742 1.825 6.538 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.892 1.156 7.341 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.371 0.535 8.045 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.788 -0.686 5.687 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.345 -2.614 4.412 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.806 -2.589 4.225 1.00 0.00 H new ATOM 497 N THR A 528 -9.309 3.897 7.366 1.00 0.00 N ATOM 498 CA THR A 528 -8.988 5.059 8.184 1.00 0.00 C ATOM 499 C THR A 528 -9.896 6.237 7.849 1.00 0.00 C ATOM 500 O THR A 528 -10.351 6.378 6.714 1.00 0.00 O ATOM 501 CB THR A 528 -7.520 5.489 7.998 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.296 5.894 6.644 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.574 4.352 8.356 1.00 0.00 C ATOM 0 H THR A 528 -8.574 3.624 6.714 1.00 0.00 H new ATOM 0 HA THR A 528 -9.145 4.767 9.222 1.00 0.00 H new ATOM 0 HB THR A 528 -7.323 6.328 8.665 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.361 6.167 6.535 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.543 4.679 8.217 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.727 4.066 9.397 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.773 3.496 7.711 1.00 0.00 H new