USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 517 HIS : no HE2:sc=0.000839 K(o=0.0011,f=-0.96) USER MOD Set 1.2: A 521 ASN : amide:sc=0.000255 K(o=0.0011,f=-0.64) USER MOD Set 2.1: A 507 CYS SG : rot 50:sc= 0.492 USER MOD Set 2.2: A 510 CYS SG : rot -52:sc= 1.21 USER MOD Set 2.3: A 523 HIS : no HD1:sc= -0.598 K(o=-0.95,f=-5.9!) USER MOD Set 2.4: A 527 HIS : no HD1:sc= -2.05 X(o=-0.95,f=-1.4) 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 -50:sc= 0.224 USER MOD Single : A 522 GLN : amide:sc= -0.184 K(o=-0.18,f=-1.6!) USER MOD Single : A 528 THR OG1 : rot 32:sc= 0.483 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 5.806 -13.936 -0.558 1.00 0.00 N ATOM 88 CA GLU A 502 5.875 -13.305 0.755 1.00 0.00 C ATOM 89 C GLU A 502 5.069 -12.009 0.779 1.00 0.00 C ATOM 90 O GLU A 502 5.208 -11.162 -0.104 1.00 0.00 O ATOM 91 CB GLU A 502 7.330 -13.020 1.133 1.00 0.00 C ATOM 92 CG GLU A 502 8.226 -14.246 1.070 1.00 0.00 C ATOM 93 CD GLU A 502 8.814 -14.468 -0.310 1.00 0.00 C ATOM 94 OE1 GLU A 502 9.745 -13.724 -0.684 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.344 -15.384 -1.016 1.00 0.00 O ATOM 0 HA GLU A 502 5.446 -13.993 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.727 -12.255 0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.361 -12.609 2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 502 9.035 -14.138 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.653 -15.126 1.363 1.00 0.00 H new ATOM 102 N LYS A 503 4.226 -11.862 1.795 1.00 0.00 N ATOM 103 CA LYS A 503 3.397 -10.671 1.936 1.00 0.00 C ATOM 104 C LYS A 503 3.257 -10.276 3.403 1.00 0.00 C ATOM 105 O LYS A 503 2.219 -10.483 4.030 1.00 0.00 O ATOM 106 CB LYS A 503 2.013 -10.912 1.328 1.00 0.00 C ATOM 107 CG LYS A 503 2.003 -10.882 -0.190 1.00 0.00 C ATOM 108 CD LYS A 503 0.659 -11.321 -0.747 1.00 0.00 C ATOM 109 CE LYS A 503 0.817 -12.061 -2.066 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.465 -12.668 -2.519 1.00 0.00 N ATOM 0 H LYS A 503 4.099 -12.554 2.534 1.00 0.00 H new ATOM 0 HA LYS A 503 3.884 -9.855 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.640 -11.879 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.324 -10.155 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.230 -9.874 -0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.787 -11.535 -0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.158 -11.965 -0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.022 -10.449 -0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.181 -11.372 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.570 -12.842 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -0.315 -13.163 -3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.800 -13.345 -1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -1.176 -11.920 -2.648 1.00 0.00 H new ATOM 124 N PRO A 504 4.327 -9.692 3.964 1.00 0.00 N ATOM 125 CA PRO A 504 4.347 -9.254 5.363 1.00 0.00 C ATOM 126 C PRO A 504 3.441 -8.053 5.607 1.00 0.00 C ATOM 127 O PRO A 504 3.121 -7.726 6.750 1.00 0.00 O ATOM 128 CB PRO A 504 5.812 -8.875 5.594 1.00 0.00 C ATOM 129 CG PRO A 504 6.332 -8.527 4.243 1.00 0.00 C ATOM 130 CD PRO A 504 5.599 -9.415 3.275 1.00 0.00 C ATOM 0 HA PRO A 504 3.981 -10.027 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.899 -8.033 6.281 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.370 -9.702 6.032 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.157 -7.475 4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.408 -8.691 4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.438 -8.920 2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.153 -10.331 3.071 1.00 0.00 H new ATOM 138 N PHE A 505 3.030 -7.398 4.526 1.00 0.00 N ATOM 139 CA PHE A 505 2.161 -6.231 4.623 1.00 0.00 C ATOM 140 C PHE A 505 0.734 -6.580 4.208 1.00 0.00 C ATOM 141 O PHE A 505 0.297 -6.241 3.108 1.00 0.00 O ATOM 142 CB PHE A 505 2.696 -5.095 3.749 1.00 0.00 C ATOM 143 CG PHE A 505 4.121 -4.728 4.049 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.437 -3.994 5.181 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.144 -5.117 3.200 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.747 -3.654 5.460 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.457 -4.780 3.474 1.00 0.00 C ATOM 148 CZ PHE A 505 6.758 -4.048 4.606 1.00 0.00 C ATOM 0 H PHE A 505 3.285 -7.656 3.573 1.00 0.00 H new ATOM 0 HA PHE A 505 2.149 -5.904 5.663 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.617 -5.385 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.066 -4.216 3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.650 -3.684 5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.914 -5.690 2.314 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.980 -3.081 6.345 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.246 -5.089 2.804 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.783 -3.784 4.823 1.00 0.00 H new ATOM 158 N ASP A 506 0.015 -7.259 5.095 1.00 0.00 N ATOM 159 CA ASP A 506 -1.362 -7.653 4.821 1.00 0.00 C ATOM 160 C ASP A 506 -2.337 -6.848 5.674 1.00 0.00 C ATOM 161 O ASP A 506 -2.254 -6.852 6.903 1.00 0.00 O ATOM 162 CB ASP A 506 -1.548 -9.148 5.085 1.00 0.00 C ATOM 163 CG ASP A 506 -0.745 -9.631 6.277 1.00 0.00 C ATOM 164 OD1 ASP A 506 -0.601 -8.858 7.247 1.00 0.00 O ATOM 165 OD2 ASP A 506 -0.262 -10.781 6.240 1.00 0.00 O ATOM 0 H ASP A 506 0.363 -7.548 6.009 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.571 -7.448 3.771 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.605 -9.355 5.255 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.251 -9.710 4.199 1.00 0.00 H new ATOM 170 N CYS A 507 -3.261 -6.158 5.015 1.00 0.00 N ATOM 171 CA CYS A 507 -4.252 -5.346 5.712 1.00 0.00 C ATOM 172 C CYS A 507 -5.005 -6.177 6.747 1.00 0.00 C ATOM 173 O CYS A 507 -5.703 -7.131 6.403 1.00 0.00 O ATOM 174 CB CYS A 507 -5.239 -4.740 4.712 1.00 0.00 C ATOM 175 SG CYS A 507 -6.318 -3.454 5.420 1.00 0.00 S ATOM 0 H CYS A 507 -3.345 -6.145 3.999 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.729 -4.542 6.229 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.680 -4.313 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.861 -5.536 4.303 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.595 -2.587 6.064 1.00 0.00 H new ATOM 180 N ILE A 508 -4.858 -5.807 8.014 1.00 0.00 N ATOM 181 CA ILE A 508 -5.525 -6.517 9.099 1.00 0.00 C ATOM 182 C ILE A 508 -6.961 -6.033 9.271 1.00 0.00 C ATOM 183 O ILE A 508 -7.754 -6.652 9.980 1.00 0.00 O ATOM 184 CB ILE A 508 -4.773 -6.343 10.432 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.743 -4.868 10.837 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.360 -6.895 10.319 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.079 -4.621 12.173 1.00 0.00 C ATOM 0 H ILE A 508 -4.283 -5.020 8.315 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.530 -7.573 8.829 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.300 -6.902 11.205 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.218 -4.300 10.069 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.764 -4.489 10.872 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.841 -6.765 11.269 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.402 -7.956 10.071 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.822 -6.361 9.536 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.094 -3.554 12.395 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.617 -5.161 12.952 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.047 -4.969 12.136 1.00 0.00 H new ATOM 199 N ASP A 509 -7.288 -4.924 8.617 1.00 0.00 N ATOM 200 CA ASP A 509 -8.630 -4.358 8.695 1.00 0.00 C ATOM 201 C ASP A 509 -9.627 -5.215 7.922 1.00 0.00 C ATOM 202 O ASP A 509 -10.689 -5.567 8.436 1.00 0.00 O ATOM 203 CB ASP A 509 -8.636 -2.929 8.150 1.00 0.00 C ATOM 204 CG ASP A 509 -7.519 -2.083 8.730 1.00 0.00 C ATOM 205 OD1 ASP A 509 -7.047 -2.405 9.840 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.118 -1.099 8.074 1.00 0.00 O ATOM 0 H ASP A 509 -6.642 -4.399 8.027 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.930 -4.340 9.743 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.541 -2.957 7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.595 -2.462 8.374 1.00 0.00 H new ATOM 211 N CYS A 510 -9.278 -5.547 6.684 1.00 0.00 N ATOM 212 CA CYS A 510 -10.142 -6.362 5.838 1.00 0.00 C ATOM 213 C CYS A 510 -9.550 -7.754 5.636 1.00 0.00 C ATOM 214 O CYS A 510 -10.277 -8.743 5.557 1.00 0.00 O ATOM 215 CB CYS A 510 -10.351 -5.683 4.483 1.00 0.00 C ATOM 216 SG CYS A 510 -8.806 -5.299 3.597 1.00 0.00 S ATOM 0 H CYS A 510 -8.402 -5.264 6.244 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.105 -6.465 6.338 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.966 -6.329 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.910 -4.759 4.634 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.011 -4.632 4.380 1.00 0.00 H new ATOM 221 N GLY A 511 -8.225 -7.821 5.553 1.00 0.00 N ATOM 222 CA GLY A 511 -7.557 -9.095 5.362 1.00 0.00 C ATOM 223 C GLY A 511 -6.863 -9.190 4.017 1.00 0.00 C ATOM 224 O GLY A 511 -6.583 -10.285 3.530 1.00 0.00 O ATOM 0 H GLY A 511 -7.602 -7.016 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.825 -9.241 6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.286 -9.901 5.449 1.00 0.00 H new ATOM 228 N LYS A 512 -6.586 -8.039 3.414 1.00 0.00 N ATOM 229 CA LYS A 512 -5.921 -7.995 2.117 1.00 0.00 C ATOM 230 C LYS A 512 -4.430 -8.283 2.260 1.00 0.00 C ATOM 231 O LYS A 512 -3.919 -8.422 3.371 1.00 0.00 O ATOM 232 CB LYS A 512 -6.126 -6.627 1.462 1.00 0.00 C ATOM 233 CG LYS A 512 -7.304 -6.582 0.504 1.00 0.00 C ATOM 234 CD LYS A 512 -7.032 -5.658 -0.671 1.00 0.00 C ATOM 235 CE LYS A 512 -5.949 -6.216 -1.581 1.00 0.00 C ATOM 236 NZ LYS A 512 -5.932 -5.535 -2.905 1.00 0.00 N ATOM 0 H LYS A 512 -6.812 -7.124 3.803 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.363 -8.764 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.273 -5.879 2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.219 -6.352 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.514 -7.587 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.194 -6.244 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.949 -5.514 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.729 -4.678 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -4.977 -6.102 -1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.110 -7.285 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.180 -5.944 -3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.851 -5.665 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.753 -4.519 -2.771 1.00 0.00 H new ATOM 250 N ALA A 513 -3.737 -8.370 1.129 1.00 0.00 N ATOM 251 CA ALA A 513 -2.305 -8.638 1.130 1.00 0.00 C ATOM 252 C ALA A 513 -1.561 -7.648 0.239 1.00 0.00 C ATOM 253 O ALA A 513 -2.077 -7.215 -0.791 1.00 0.00 O ATOM 254 CB ALA A 513 -2.034 -10.065 0.676 1.00 0.00 C ATOM 0 H ALA A 513 -4.145 -8.259 0.201 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.939 -8.517 2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.960 -10.251 0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.527 -10.762 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.421 -10.205 -0.333 1.00 0.00 H new ATOM 260 N PHE A 514 -0.346 -7.292 0.644 1.00 0.00 N ATOM 261 CA PHE A 514 0.468 -6.351 -0.117 1.00 0.00 C ATOM 262 C PHE A 514 1.954 -6.642 0.071 1.00 0.00 C ATOM 263 O PHE A 514 2.385 -7.058 1.147 1.00 0.00 O ATOM 264 CB PHE A 514 0.159 -4.915 0.311 1.00 0.00 C ATOM 265 CG PHE A 514 -1.296 -4.557 0.205 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.158 -4.786 1.266 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.801 -3.992 -0.955 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.497 -4.458 1.170 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.139 -3.662 -1.056 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.988 -3.894 0.009 1.00 0.00 C ATOM 0 H PHE A 514 0.096 -7.641 1.494 1.00 0.00 H new ATOM 0 HA PHE A 514 0.224 -6.468 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.486 -4.773 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.740 -4.228 -0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.779 -5.225 2.177 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.141 -3.807 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.159 -4.643 2.003 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.521 -3.223 -1.966 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.034 -3.635 -0.066 1.00 0.00 H new ATOM 280 N SER A 515 2.732 -6.420 -0.983 1.00 0.00 N ATOM 281 CA SER A 515 4.170 -6.662 -0.936 1.00 0.00 C ATOM 282 C SER A 515 4.938 -5.350 -0.813 1.00 0.00 C ATOM 283 O SER A 515 6.071 -5.234 -1.281 1.00 0.00 O ATOM 284 CB SER A 515 4.622 -7.415 -2.188 1.00 0.00 C ATOM 285 OG SER A 515 5.910 -7.978 -2.008 1.00 0.00 O ATOM 0 H SER A 515 2.392 -6.073 -1.880 1.00 0.00 H new ATOM 0 HA SER A 515 4.383 -7.271 -0.057 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.906 -8.204 -2.420 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.635 -6.735 -3.040 1.00 0.00 H new ATOM 0 HG SER A 515 6.522 -7.292 -1.668 1.00 0.00 H new ATOM 291 N ASP A 516 4.313 -4.363 -0.180 1.00 0.00 N ATOM 292 CA ASP A 516 4.937 -3.058 0.007 1.00 0.00 C ATOM 293 C ASP A 516 4.182 -2.239 1.050 1.00 0.00 C ATOM 294 O ASP A 516 2.957 -2.128 0.999 1.00 0.00 O ATOM 295 CB ASP A 516 4.986 -2.298 -1.319 1.00 0.00 C ATOM 296 CG ASP A 516 6.264 -2.562 -2.091 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.349 -2.525 -1.473 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.179 -2.806 -3.312 1.00 0.00 O ATOM 0 H ASP A 516 3.375 -4.442 0.212 1.00 0.00 H new ATOM 0 HA ASP A 516 5.955 -3.217 0.363 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.130 -2.584 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.896 -1.229 -1.125 1.00 0.00 H new ATOM 303 N HIS A 517 4.922 -1.668 1.995 1.00 0.00 N ATOM 304 CA HIS A 517 4.322 -0.859 3.050 1.00 0.00 C ATOM 305 C HIS A 517 3.409 0.212 2.461 1.00 0.00 C ATOM 306 O HIS A 517 2.229 0.292 2.804 1.00 0.00 O ATOM 307 CB HIS A 517 5.411 -0.206 3.902 1.00 0.00 C ATOM 308 CG HIS A 517 4.955 1.034 4.609 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.433 2.291 4.307 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.058 1.204 5.608 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.851 3.181 5.090 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.011 2.547 5.889 1.00 0.00 N ATOM 0 H HIS A 517 5.937 -1.750 2.052 1.00 0.00 H new ATOM 0 HA HIS A 517 3.722 -1.515 3.681 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.764 -0.926 4.640 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.261 0.040 3.265 1.00 0.00 H new ATOM 0 HD1 HIS A 517 6.128 2.501 3.590 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.486 0.428 6.094 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.031 4.246 5.079 1.00 0.00 H new ATOM 320 N ILE A 518 3.962 1.033 1.575 1.00 0.00 N ATOM 321 CA ILE A 518 3.197 2.098 0.939 1.00 0.00 C ATOM 322 C ILE A 518 1.901 1.562 0.341 1.00 0.00 C ATOM 323 O ILE A 518 0.836 2.155 0.509 1.00 0.00 O ATOM 324 CB ILE A 518 4.012 2.792 -0.168 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.292 3.396 0.413 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.175 3.865 -0.848 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.042 4.384 1.530 1.00 0.00 C ATOM 0 H ILE A 518 4.937 0.981 1.281 1.00 0.00 H new ATOM 0 HA ILE A 518 2.962 2.825 1.716 1.00 0.00 H new ATOM 0 HB ILE A 518 4.290 2.048 -0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.927 2.592 0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.844 3.894 -0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.765 4.347 -1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.290 3.409 -1.292 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.870 4.609 -0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.994 4.771 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.433 5.208 1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.518 3.886 2.346 1.00 0.00 H new ATOM 339 N GLY A 519 1.999 0.435 -0.357 1.00 0.00 N ATOM 340 CA GLY A 519 0.827 -0.164 -0.968 1.00 0.00 C ATOM 341 C GLY A 519 -0.245 -0.506 0.047 1.00 0.00 C ATOM 342 O GLY A 519 -1.437 -0.350 -0.221 1.00 0.00 O ATOM 0 H GLY A 519 2.869 -0.074 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.416 0.522 -1.708 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.121 -1.069 -1.500 1.00 0.00 H new ATOM 346 N LEU A 520 0.177 -0.976 1.216 1.00 0.00 N ATOM 347 CA LEU A 520 -0.756 -1.344 2.275 1.00 0.00 C ATOM 348 C LEU A 520 -1.386 -0.103 2.900 1.00 0.00 C ATOM 349 O LEU A 520 -2.608 0.040 2.923 1.00 0.00 O ATOM 350 CB LEU A 520 -0.040 -2.163 3.350 1.00 0.00 C ATOM 351 CG LEU A 520 -0.765 -2.289 4.691 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.161 -2.857 4.491 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.035 -3.160 5.649 1.00 0.00 C ATOM 0 H LEU A 520 1.160 -1.111 1.454 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.549 -1.949 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.135 -3.165 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.938 -1.715 3.529 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.859 -1.295 5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.662 -2.940 5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.733 -2.196 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.090 -3.844 4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.495 -3.239 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.160 -4.154 5.219 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.014 -2.712 5.817 1.00 0.00 H new ATOM 365 N ASN A 521 -0.543 0.792 3.404 1.00 0.00 N ATOM 366 CA ASN A 521 -1.018 2.022 4.028 1.00 0.00 C ATOM 367 C ASN A 521 -1.955 2.780 3.093 1.00 0.00 C ATOM 368 O ASN A 521 -3.016 3.247 3.507 1.00 0.00 O ATOM 369 CB ASN A 521 0.165 2.912 4.414 1.00 0.00 C ATOM 370 CG ASN A 521 -0.098 3.708 5.678 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.248 3.968 6.033 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.969 4.098 6.365 1.00 0.00 N ATOM 0 H ASN A 521 0.472 0.689 3.393 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.571 1.753 4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.051 2.293 4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.383 3.597 3.595 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.854 4.636 7.224 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.904 3.860 6.034 1.00 0.00 H new ATOM 379 N GLN A 522 -1.556 2.897 1.831 1.00 0.00 N ATOM 380 CA GLN A 522 -2.360 3.598 0.837 1.00 0.00 C ATOM 381 C GLN A 522 -3.731 2.947 0.689 1.00 0.00 C ATOM 382 O GLN A 522 -4.698 3.596 0.288 1.00 0.00 O ATOM 383 CB GLN A 522 -1.642 3.613 -0.513 1.00 0.00 C ATOM 384 CG GLN A 522 -0.672 4.772 -0.673 1.00 0.00 C ATOM 385 CD GLN A 522 -0.695 5.365 -2.069 1.00 0.00 C ATOM 386 OE1 GLN A 522 -1.245 4.773 -2.998 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.098 6.540 -2.223 1.00 0.00 N ATOM 0 H GLN A 522 -0.681 2.515 1.472 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.499 4.624 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.099 2.676 -0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.385 3.659 -1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.917 5.549 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.337 4.430 -0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 522 0.346 6.995 -1.425 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.083 6.988 -3.139 1.00 0.00 H new ATOM 396 N HIS A 523 -3.809 1.661 1.016 1.00 0.00 N ATOM 397 CA HIS A 523 -5.063 0.922 0.920 1.00 0.00 C ATOM 398 C HIS A 523 -5.889 1.086 2.192 1.00 0.00 C ATOM 399 O HIS A 523 -7.120 1.080 2.150 1.00 0.00 O ATOM 400 CB HIS A 523 -4.788 -0.560 0.664 1.00 0.00 C ATOM 401 CG HIS A 523 -5.943 -1.451 1.003 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.946 -1.757 0.108 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.250 -2.105 2.148 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.821 -2.559 0.687 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.422 -2.786 1.926 1.00 0.00 N ATOM 0 H HIS A 523 -3.019 1.109 1.350 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.632 1.328 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.530 -0.697 -0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.920 -0.866 1.248 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.680 -2.093 3.065 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.711 -2.961 0.226 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.906 -3.372 2.607 1.00 0.00 H new ATOM 413 N ARG A 524 -5.205 1.231 3.322 1.00 0.00 N ATOM 414 CA ARG A 524 -5.875 1.394 4.606 1.00 0.00 C ATOM 415 C ARG A 524 -6.664 2.700 4.645 1.00 0.00 C ATOM 416 O ARG A 524 -7.509 2.900 5.518 1.00 0.00 O ATOM 417 CB ARG A 524 -4.855 1.368 5.745 1.00 0.00 C ATOM 418 CG ARG A 524 -4.509 -0.034 6.221 1.00 0.00 C ATOM 419 CD ARG A 524 -3.139 -0.077 6.880 1.00 0.00 C ATOM 420 NE ARG A 524 -3.066 0.795 8.049 1.00 0.00 N ATOM 421 CZ ARG A 524 -2.001 0.880 8.837 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.924 0.150 8.582 1.00 0.00 N ATOM 423 NH2 ARG A 524 -2.011 1.697 9.883 1.00 0.00 N ATOM 0 H ARG A 524 -4.186 1.239 3.374 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.571 0.565 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.943 1.866 5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.246 1.942 6.585 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.265 -0.376 6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.529 -0.722 5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.912 -1.101 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.380 0.221 6.157 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.878 1.370 8.272 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.912 -0.479 7.779 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -0.107 0.217 9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.838 2.260 10.082 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.192 1.761 10.488 1.00 0.00 H new ATOM 437 N ARG A 525 -6.381 3.585 3.695 1.00 0.00 N ATOM 438 CA ARG A 525 -7.062 4.871 3.622 1.00 0.00 C ATOM 439 C ARG A 525 -8.576 4.684 3.578 1.00 0.00 C ATOM 440 O ARG A 525 -9.333 5.561 3.994 1.00 0.00 O ATOM 441 CB ARG A 525 -6.598 5.649 2.389 1.00 0.00 C ATOM 442 CG ARG A 525 -5.100 5.906 2.360 1.00 0.00 C ATOM 443 CD ARG A 525 -4.736 6.958 1.324 1.00 0.00 C ATOM 444 NE ARG A 525 -4.912 8.315 1.836 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.583 9.406 1.154 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.063 9.301 -0.061 1.00 0.00 N ATOM 447 NH2 ARG A 525 -4.774 10.606 1.688 1.00 0.00 N ATOM 0 H ARG A 525 -5.684 3.435 2.965 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.809 5.438 4.518 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.881 5.096 1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.123 6.604 2.353 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.767 6.233 3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.574 4.977 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.700 6.819 1.015 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.355 6.822 0.437 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.309 8.431 2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -3.915 8.380 -0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -3.811 10.141 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.174 10.691 2.623 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -4.521 11.444 1.164 1.00 0.00 H new ATOM 461 N ILE A 526 -9.010 3.535 3.070 1.00 0.00 N ATOM 462 CA ILE A 526 -10.432 3.232 2.972 1.00 0.00 C ATOM 463 C ILE A 526 -11.029 2.945 4.346 1.00 0.00 C ATOM 464 O ILE A 526 -12.214 3.181 4.581 1.00 0.00 O ATOM 465 CB ILE A 526 -10.689 2.026 2.050 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.246 0.730 2.734 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.962 2.207 0.726 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.387 -0.494 1.857 1.00 0.00 C ATOM 0 H ILE A 526 -8.397 2.799 2.720 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.913 4.112 2.546 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.758 1.962 1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.205 0.829 3.042 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.834 0.587 3.640 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.153 1.346 0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.320 3.112 0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.891 2.293 0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.055 -1.375 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.431 -0.618 1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.777 -0.373 0.962 1.00 0.00 H new ATOM 480 N HIS A 527 -10.199 2.435 5.250 1.00 0.00 N ATOM 481 CA HIS A 527 -10.644 2.117 6.602 1.00 0.00 C ATOM 482 C HIS A 527 -10.416 3.298 7.541 1.00 0.00 C ATOM 483 O HIS A 527 -11.286 3.647 8.340 1.00 0.00 O ATOM 484 CB HIS A 527 -9.908 0.883 7.128 1.00 0.00 C ATOM 485 CG HIS A 527 -9.912 -0.269 6.171 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.065 -0.903 5.760 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.893 -0.900 5.541 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.756 -1.875 4.921 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.444 -1.894 4.771 1.00 0.00 N ATOM 0 H HIS A 527 -9.215 2.233 5.071 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.713 1.905 6.565 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.877 1.154 7.354 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.367 0.568 8.065 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.842 -0.665 5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.457 -2.541 4.440 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.924 -2.542 4.179 1.00 0.00 H new ATOM 497 N THR A 528 -9.240 3.909 7.441 1.00 0.00 N ATOM 498 CA THR A 528 -8.897 5.049 8.281 1.00 0.00 C ATOM 499 C THR A 528 -9.683 6.289 7.873 1.00 0.00 C ATOM 500 O THR A 528 -9.440 6.871 6.817 1.00 0.00 O ATOM 501 CB THR A 528 -7.391 5.364 8.213 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.017 5.680 6.867 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.568 4.185 8.710 1.00 0.00 C ATOM 0 H THR A 528 -8.509 3.633 6.786 1.00 0.00 H new ATOM 0 HA THR A 528 -9.158 4.777 9.304 1.00 0.00 H new ATOM 0 HB THR A 528 -7.192 6.222 8.856 1.00 0.00 H new ATOM 0 HG1 THR A 528 -7.768 6.115 6.412 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.508 4.431 8.652 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.834 3.966 9.744 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.772 3.312 8.090 1.00 0.00 H new