USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot 120:sc= 1.1 USER MOD Set 1.2: A 39 CYS SG : rot -59:sc= -5.2! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -10.3! C(o=-14!,f=-18!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -1.45 USER MOD Set 2.2: A 17 ASN : amide:sc= -3.43! C(o=-10!,f=-16!) USER MOD Set 2.3: A 18 CYS SG : rot -59:sc= -1.14 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -3.4 K(o=-10,f=-17!) USER MOD Set 2.5: A 28 CYS SG : rot 111:sc= -1.01 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.731! F(o=-1.5,f=-0.73!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.304 X(o=-0.3,f=0) USER MOD Single : A 46 MET CE :methyl 151:sc= -0.0309 (180deg=-0.625) USER MOD Single : A 47 LYS NZ :NH3+ -152:sc= -0.0612 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 7.735 9.880 -0.706 1.00 1.00 N ATOM 210 CA VAL A 13 7.437 9.388 0.628 1.00 1.00 C ATOM 211 C VAL A 13 8.125 10.282 1.662 1.00 1.00 C ATOM 212 O VAL A 13 9.082 10.985 1.341 1.00 1.00 O ATOM 213 CB VAL A 13 7.842 7.917 0.746 1.00 1.00 C ATOM 214 CG1 VAL A 13 7.024 7.045 -0.209 1.00 1.00 C ATOM 215 CG2 VAL A 13 9.342 7.740 0.502 1.00 1.00 C ATOM 0 HA VAL A 13 6.365 9.433 0.821 1.00 1.00 H new ATOM 0 HB VAL A 13 7.628 7.591 1.764 1.00 1.00 H new ATOM 0 HG11 VAL A 13 7.331 6.004 -0.105 1.00 1.00 H new ATOM 0 HG12 VAL A 13 5.965 7.136 0.032 1.00 1.00 H new ATOM 0 HG13 VAL A 13 7.192 7.372 -1.235 1.00 1.00 H new ATOM 0 HG21 VAL A 13 9.603 6.686 0.592 1.00 1.00 H new ATOM 0 HG22 VAL A 13 9.592 8.092 -0.499 1.00 1.00 H new ATOM 0 HG23 VAL A 13 9.901 8.316 1.239 1.00 1.00 H new ATOM 225 N LYS A 14 7.609 10.227 2.881 1.00 1.00 N ATOM 226 CA LYS A 14 8.162 11.023 3.964 1.00 1.00 C ATOM 227 C LYS A 14 8.603 10.097 5.099 1.00 1.00 C ATOM 228 O LYS A 14 7.858 9.204 5.501 1.00 1.00 O ATOM 229 CB LYS A 14 7.165 12.099 4.400 1.00 1.00 C ATOM 230 CG LYS A 14 6.041 11.495 5.245 1.00 1.00 C ATOM 231 CD LYS A 14 4.678 12.041 4.814 1.00 1.00 C ATOM 232 CE LYS A 14 4.155 13.067 5.821 1.00 1.00 C ATOM 233 NZ LYS A 14 2.835 12.652 6.346 1.00 1.00 N ATOM 0 H LYS A 14 6.814 9.644 3.143 1.00 1.00 H new ATOM 0 HA LYS A 14 9.049 11.560 3.628 1.00 1.00 H new ATOM 0 HB2 LYS A 14 7.682 12.868 4.973 1.00 1.00 H new ATOM 0 HB3 LYS A 14 6.743 12.586 3.521 1.00 1.00 H new ATOM 0 HG2 LYS A 14 6.050 10.410 5.146 1.00 1.00 H new ATOM 0 HG3 LYS A 14 6.211 11.721 6.298 1.00 1.00 H new ATOM 0 HD2 LYS A 14 4.762 12.502 3.830 1.00 1.00 H new ATOM 0 HD3 LYS A 14 3.966 11.221 4.722 1.00 1.00 H new ATOM 0 HE2 LYS A 14 4.863 13.172 6.643 1.00 1.00 H new ATOM 0 HE3 LYS A 14 4.073 14.044 5.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 2.495 13.359 7.028 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 2.158 12.574 5.561 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 2.924 11.730 6.819 1.00 1.00 H new ATOM 246 N CYS A 15 9.811 10.340 5.583 1.00 1.00 N ATOM 247 CA CYS A 15 10.360 9.539 6.664 1.00 1.00 C ATOM 248 C CYS A 15 9.699 9.979 7.971 1.00 1.00 C ATOM 249 O CYS A 15 9.865 11.119 8.403 1.00 1.00 O ATOM 250 CB CYS A 15 11.885 9.648 6.730 1.00 1.00 C ATOM 251 SG CYS A 15 12.527 8.614 8.097 1.00 1.00 S ATOM 0 H CYS A 15 10.426 11.081 5.247 1.00 1.00 H new ATOM 0 HA CYS A 15 10.144 8.486 6.486 1.00 1.00 H new ATOM 0 HB2 CYS A 15 12.322 9.328 5.784 1.00 1.00 H new ATOM 0 HB3 CYS A 15 12.178 10.687 6.881 1.00 1.00 H new ATOM 0 HG CYS A 15 13.764 8.294 7.855 1.00 1.00 H new ATOM 256 N PHE A 16 8.963 9.051 8.566 1.00 1.00 N ATOM 257 CA PHE A 16 8.276 9.329 9.816 1.00 1.00 C ATOM 258 C PHE A 16 9.199 9.092 11.013 1.00 1.00 C ATOM 259 O PHE A 16 8.739 9.026 12.152 1.00 1.00 O ATOM 260 CB PHE A 16 7.093 8.363 9.900 1.00 1.00 C ATOM 261 CG PHE A 16 5.924 8.882 10.741 1.00 1.00 C ATOM 262 CD1 PHE A 16 5.029 9.750 10.199 1.00 1.00 C ATOM 263 CD2 PHE A 16 5.782 8.475 12.031 1.00 1.00 C ATOM 264 CE1 PHE A 16 3.944 10.231 10.979 1.00 1.00 C ATOM 265 CE2 PHE A 16 4.698 8.956 12.811 1.00 1.00 C ATOM 266 CZ PHE A 16 3.802 9.824 12.269 1.00 1.00 C ATOM 0 H PHE A 16 8.828 8.106 8.206 1.00 1.00 H new ATOM 0 HA PHE A 16 7.954 10.370 9.840 1.00 1.00 H new ATOM 0 HB2 PHE A 16 6.737 8.153 8.892 1.00 1.00 H new ATOM 0 HB3 PHE A 16 7.438 7.418 10.320 1.00 1.00 H new ATOM 0 HD1 PHE A 16 5.143 10.074 9.175 1.00 1.00 H new ATOM 0 HD2 PHE A 16 6.494 7.786 12.462 1.00 1.00 H new ATOM 0 HE1 PHE A 16 3.232 10.919 10.548 1.00 1.00 H new ATOM 0 HE2 PHE A 16 4.585 8.633 13.835 1.00 1.00 H new ATOM 0 HZ PHE A 16 2.978 10.190 12.863 1.00 1.00 H new ATOM 276 N ASN A 17 10.484 8.970 10.714 1.00 1.00 N ATOM 277 CA ASN A 17 11.475 8.741 11.752 1.00 1.00 C ATOM 278 C ASN A 17 12.282 10.023 11.972 1.00 1.00 C ATOM 279 O ASN A 17 12.464 10.459 13.107 1.00 1.00 O ATOM 280 CB ASN A 17 12.449 7.633 11.348 1.00 1.00 C ATOM 281 CG ASN A 17 13.244 7.134 12.557 1.00 1.00 C ATOM 282 OD1 ASN A 17 12.868 7.326 13.702 1.00 1.00 O ATOM 283 ND2 ASN A 17 14.360 6.485 12.240 1.00 1.00 N ATOM 0 H ASN A 17 10.862 9.025 9.768 1.00 1.00 H new ATOM 0 HA ASN A 17 10.950 8.446 12.661 1.00 1.00 H new ATOM 0 HB2 ASN A 17 11.898 6.804 10.903 1.00 1.00 H new ATOM 0 HB3 ASN A 17 13.134 8.006 10.587 1.00 1.00 H new ATOM 0 HD21 ASN A 17 14.960 6.113 12.976 1.00 1.00 H new ATOM 0 HD22 ASN A 17 14.616 6.359 11.261 1.00 1.00 H new ATOM 290 N CYS A 18 12.744 10.590 10.867 1.00 1.00 N ATOM 291 CA CYS A 18 13.527 11.812 10.924 1.00 1.00 C ATOM 292 C CYS A 18 12.624 12.980 10.524 1.00 1.00 C ATOM 293 O CYS A 18 12.792 14.095 11.016 1.00 1.00 O ATOM 294 CB CYS A 18 14.774 11.727 10.042 1.00 1.00 C ATOM 295 SG CYS A 18 14.303 11.270 8.334 1.00 1.00 S ATOM 0 H CYS A 18 12.591 10.225 9.927 1.00 1.00 H new ATOM 0 HA CYS A 18 13.891 11.966 11.940 1.00 1.00 H new ATOM 0 HB2 CYS A 18 15.294 12.685 10.041 1.00 1.00 H new ATOM 0 HB3 CYS A 18 15.466 10.989 10.447 1.00 1.00 H new ATOM 0 HG CYS A 18 13.681 10.129 8.346 1.00 1.00 H new ATOM 300 N GLY A 19 11.686 12.685 9.637 1.00 1.00 N ATOM 301 CA GLY A 19 10.756 13.697 9.165 1.00 1.00 C ATOM 302 C GLY A 19 11.176 14.231 7.794 1.00 1.00 C ATOM 303 O GLY A 19 10.469 15.042 7.197 1.00 1.00 O ATOM 0 H GLY A 19 11.550 11.759 9.232 1.00 1.00 H new ATOM 0 HA2 GLY A 19 9.753 13.274 9.103 1.00 1.00 H new ATOM 0 HA3 GLY A 19 10.712 14.518 9.881 1.00 1.00 H new ATOM 307 N LYS A 20 12.325 13.756 7.336 1.00 1.00 N ATOM 308 CA LYS A 20 12.847 14.175 6.047 1.00 1.00 C ATOM 309 C LYS A 20 12.113 13.424 4.934 1.00 1.00 C ATOM 310 O LYS A 20 11.801 12.243 5.080 1.00 1.00 O ATOM 311 CB LYS A 20 14.367 14.007 6.004 1.00 1.00 C ATOM 312 CG LYS A 20 15.050 14.934 7.011 1.00 1.00 C ATOM 313 CD LYS A 20 15.264 16.327 6.416 1.00 1.00 C ATOM 314 CE LYS A 20 15.825 17.290 7.464 1.00 1.00 C ATOM 315 NZ LYS A 20 16.045 18.629 6.873 1.00 1.00 N ATOM 0 H LYS A 20 12.909 13.085 7.835 1.00 1.00 H new ATOM 0 HA LYS A 20 12.662 15.238 5.889 1.00 1.00 H new ATOM 0 HB2 LYS A 20 14.628 12.972 6.222 1.00 1.00 H new ATOM 0 HB3 LYS A 20 14.732 14.223 5.000 1.00 1.00 H new ATOM 0 HG2 LYS A 20 14.442 15.009 7.912 1.00 1.00 H new ATOM 0 HG3 LYS A 20 16.009 14.510 7.308 1.00 1.00 H new ATOM 0 HD2 LYS A 20 15.949 16.264 5.571 1.00 1.00 H new ATOM 0 HD3 LYS A 20 14.319 16.712 6.032 1.00 1.00 H new ATOM 0 HE2 LYS A 20 15.134 17.366 8.304 1.00 1.00 H new ATOM 0 HE3 LYS A 20 16.764 16.901 7.858 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 16.426 19.270 7.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 16.722 18.554 6.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 15.142 19.005 6.519 1.00 1.00 H new ATOM 328 N GLU A 21 11.859 14.139 3.848 1.00 1.00 N ATOM 329 CA GLU A 21 11.167 13.554 2.712 1.00 1.00 C ATOM 330 C GLU A 21 12.177 13.022 1.693 1.00 1.00 C ATOM 331 O GLU A 21 13.186 13.670 1.417 1.00 1.00 O ATOM 332 CB GLU A 21 10.218 14.566 2.068 1.00 1.00 C ATOM 333 CG GLU A 21 10.998 15.667 1.347 1.00 1.00 C ATOM 334 CD GLU A 21 10.829 15.556 -0.170 1.00 1.00 C ATOM 335 OE1 GLU A 21 9.741 15.202 -0.648 1.00 1.00 O ATOM 336 OE2 GLU A 21 11.878 15.854 -0.858 1.00 1.00 O ATOM 0 H GLU A 21 12.120 15.118 3.731 1.00 1.00 H new ATOM 0 HA GLU A 21 10.565 12.718 3.068 1.00 1.00 H new ATOM 0 HB2 GLU A 21 9.563 14.057 1.361 1.00 1.00 H new ATOM 0 HB3 GLU A 21 9.579 15.009 2.832 1.00 1.00 H new ATOM 0 HG2 GLU A 21 10.651 16.644 1.685 1.00 1.00 H new ATOM 0 HG3 GLU A 21 12.055 15.597 1.605 1.00 1.00 H new ATOM 344 N GLY A 22 11.870 11.849 1.160 1.00 1.00 N ATOM 345 CA GLY A 22 12.738 11.223 0.177 1.00 1.00 C ATOM 346 C GLY A 22 12.968 9.748 0.509 1.00 1.00 C ATOM 347 O GLY A 22 13.482 8.994 -0.317 1.00 1.00 O ATOM 0 H GLY A 22 11.032 11.315 1.390 1.00 1.00 H new ATOM 0 HA2 GLY A 22 12.294 11.311 -0.814 1.00 1.00 H new ATOM 0 HA3 GLY A 22 13.694 11.746 0.145 1.00 1.00 H new ATOM 351 N HIS A 23 12.578 9.378 1.720 1.00 1.00 N ATOM 352 CA HIS A 23 12.735 8.006 2.171 1.00 1.00 C ATOM 353 C HIS A 23 11.655 7.679 3.204 1.00 1.00 C ATOM 354 O HIS A 23 11.007 8.578 3.737 1.00 1.00 O ATOM 355 CB HIS A 23 14.151 7.767 2.699 1.00 1.00 C ATOM 356 CG HIS A 23 14.448 8.470 4.002 1.00 1.00 C ATOM 357 ND1 HIS A 23 14.790 9.809 4.071 1.00 1.00 N ATOM 358 CD2 HIS A 23 14.450 8.006 5.285 1.00 1.00 C ATOM 359 CE1 HIS A 23 14.987 10.126 5.342 1.00 1.00 C ATOM 360 NE2 HIS A 23 14.776 9.007 6.093 1.00 1.00 N ATOM 0 H HIS A 23 12.153 10.005 2.403 1.00 1.00 H new ATOM 0 HA HIS A 23 12.603 7.325 1.330 1.00 1.00 H new ATOM 0 HB2 HIS A 23 14.301 6.696 2.834 1.00 1.00 H new ATOM 0 HB3 HIS A 23 14.868 8.098 1.948 1.00 1.00 H new ATOM 0 HD1 HIS A 23 14.876 10.444 3.278 1.00 1.00 H new ATOM 0 HD2 HIS A 23 14.224 6.995 5.591 1.00 1.00 H new ATOM 0 HE1 HIS A 23 15.266 11.099 5.718 1.00 1.00 H new ATOM 368 N ILE A 24 11.493 6.388 3.454 1.00 1.00 N ATOM 369 CA ILE A 24 10.502 5.930 4.413 1.00 1.00 C ATOM 370 C ILE A 24 11.180 5.682 5.762 1.00 1.00 C ATOM 371 O ILE A 24 12.400 5.543 5.831 1.00 1.00 O ATOM 372 CB ILE A 24 9.753 4.712 3.869 1.00 1.00 C ATOM 373 CG1 ILE A 24 10.730 3.644 3.373 1.00 1.00 C ATOM 374 CG2 ILE A 24 8.753 5.122 2.786 1.00 1.00 C ATOM 375 CD1 ILE A 24 10.011 2.317 3.123 1.00 1.00 C ATOM 0 H ILE A 24 12.031 5.645 3.009 1.00 1.00 H new ATOM 0 HA ILE A 24 9.744 6.697 4.573 1.00 1.00 H new ATOM 0 HB ILE A 24 9.181 4.270 4.685 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.208 3.982 2.453 1.00 1.00 H new ATOM 0 HG13 ILE A 24 11.521 3.500 4.109 1.00 1.00 H new ATOM 0 HG21 ILE A 24 8.234 4.238 2.416 1.00 1.00 H new ATOM 0 HG22 ILE A 24 8.028 5.819 3.206 1.00 1.00 H new ATOM 0 HG23 ILE A 24 9.284 5.602 1.964 1.00 1.00 H new ATOM 0 HD11 ILE A 24 10.728 1.575 2.771 1.00 1.00 H new ATOM 0 HD12 ILE A 24 9.555 1.970 4.050 1.00 1.00 H new ATOM 0 HD13 ILE A 24 9.237 2.459 2.369 1.00 1.00 H new ATOM 387 N ALA A 25 10.359 5.636 6.801 1.00 1.00 N ATOM 388 CA ALA A 25 10.865 5.408 8.144 1.00 1.00 C ATOM 389 C ALA A 25 11.550 4.041 8.202 1.00 1.00 C ATOM 390 O ALA A 25 12.576 3.885 8.862 1.00 1.00 O ATOM 391 CB ALA A 25 9.717 5.527 9.149 1.00 1.00 C ATOM 0 H ALA A 25 9.348 5.753 6.740 1.00 1.00 H new ATOM 0 HA ALA A 25 11.608 6.161 8.406 1.00 1.00 H new ATOM 0 HB1 ALA A 25 10.096 5.356 10.156 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.283 6.525 9.089 1.00 1.00 H new ATOM 0 HB3 ALA A 25 8.953 4.785 8.918 1.00 1.00 H new ATOM 397 N LYS A 26 10.956 3.087 7.501 1.00 1.00 N ATOM 398 CA LYS A 26 11.496 1.738 7.464 1.00 1.00 C ATOM 399 C LYS A 26 12.840 1.753 6.733 1.00 1.00 C ATOM 400 O LYS A 26 13.635 0.823 6.870 1.00 1.00 O ATOM 401 CB LYS A 26 10.478 0.770 6.860 1.00 1.00 C ATOM 402 CG LYS A 26 10.948 -0.679 7.002 1.00 1.00 C ATOM 403 CD LYS A 26 11.616 -1.168 5.715 1.00 1.00 C ATOM 404 CE LYS A 26 10.573 -1.472 4.638 1.00 1.00 C ATOM 405 NZ LYS A 26 11.174 -1.364 3.289 1.00 1.00 N ATOM 0 H LYS A 26 10.106 3.221 6.954 1.00 1.00 H new ATOM 0 HA LYS A 26 11.685 1.375 8.474 1.00 1.00 H new ATOM 0 HB2 LYS A 26 9.515 0.894 7.355 1.00 1.00 H new ATOM 0 HB3 LYS A 26 10.327 1.006 5.806 1.00 1.00 H new ATOM 0 HG2 LYS A 26 11.650 -0.758 7.833 1.00 1.00 H new ATOM 0 HG3 LYS A 26 10.098 -1.319 7.241 1.00 1.00 H new ATOM 0 HD2 LYS A 26 12.310 -0.411 5.351 1.00 1.00 H new ATOM 0 HD3 LYS A 26 12.202 -2.064 5.922 1.00 1.00 H new ATOM 0 HE2 LYS A 26 10.172 -2.475 4.785 1.00 1.00 H new ATOM 0 HE3 LYS A 26 9.737 -0.778 4.727 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 10.453 -1.573 2.570 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 11.535 -0.399 3.146 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 11.957 -2.043 3.202 1.00 1.00 H new ATOM 418 N ASN A 27 13.053 2.817 5.973 1.00 1.00 N ATOM 419 CA ASN A 27 14.288 2.964 5.221 1.00 1.00 C ATOM 420 C ASN A 27 15.112 4.105 5.820 1.00 1.00 C ATOM 421 O ASN A 27 16.004 4.642 5.165 1.00 1.00 O ATOM 422 CB ASN A 27 14.003 3.305 3.757 1.00 1.00 C ATOM 423 CG ASN A 27 15.252 3.107 2.895 1.00 1.00 C ATOM 424 OD1 ASN A 27 15.245 1.984 2.183 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 16.161 3.920 2.877 1.00 1.00 N flip ATOM 0 H ASN A 27 12.392 3.585 5.862 1.00 1.00 H new ATOM 0 HA ASN A 27 14.829 2.019 5.273 1.00 1.00 H new ATOM 0 HB2 ASN A 27 13.195 2.675 3.384 1.00 1.00 H new ATOM 0 HB3 ASN A 27 13.663 4.338 3.680 1.00 1.00 H new ATOM 0 HD21 ASN A 27 16.103 4.763 3.449 1.00 1.00 H new ATOM 0 HD22 ASN A 27 16.979 3.757 2.290 1.00 1.00 H new ATOM 432 N CYS A 28 14.785 4.441 7.059 1.00 1.00 N ATOM 433 CA CYS A 28 15.484 5.509 7.754 1.00 1.00 C ATOM 434 C CYS A 28 16.862 4.989 8.170 1.00 1.00 C ATOM 435 O CYS A 28 16.964 4.050 8.957 1.00 1.00 O ATOM 436 CB CYS A 28 14.683 6.024 8.952 1.00 1.00 C ATOM 437 SG CYS A 28 15.533 7.461 9.702 1.00 1.00 S ATOM 0 H CYS A 28 14.045 3.993 7.600 1.00 1.00 H new ATOM 0 HA CYS A 28 15.604 6.363 7.087 1.00 1.00 H new ATOM 0 HB2 CYS A 28 13.680 6.309 8.634 1.00 1.00 H new ATOM 0 HB3 CYS A 28 14.569 5.232 9.692 1.00 1.00 H new ATOM 0 HG CYS A 28 14.836 8.537 9.489 1.00 1.00 H new ATOM 561 N CYS A 36 13.757 8.564 20.157 1.00 1.00 N ATOM 562 CA CYS A 36 12.862 7.419 20.119 1.00 1.00 C ATOM 563 C CYS A 36 13.044 6.711 18.775 1.00 1.00 C ATOM 564 O CYS A 36 12.813 7.302 17.722 1.00 1.00 O ATOM 565 CB CYS A 36 11.408 7.831 20.356 1.00 1.00 C ATOM 566 SG CYS A 36 10.336 6.348 20.389 1.00 1.00 S ATOM 0 HA CYS A 36 13.112 6.731 20.927 1.00 1.00 H new ATOM 0 HB2 CYS A 36 11.324 8.372 21.298 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.080 8.509 19.568 1.00 1.00 H new ATOM 0 HG CYS A 36 9.741 6.268 21.542 1.00 1.00 H new ATOM 571 N TRP A 37 13.456 5.455 18.856 1.00 1.00 N ATOM 572 CA TRP A 37 13.672 4.660 17.659 1.00 1.00 C ATOM 573 C TRP A 37 12.365 3.935 17.331 1.00 1.00 C ATOM 574 O TRP A 37 12.350 3.010 16.520 1.00 1.00 O ATOM 575 CB TRP A 37 14.855 3.707 17.839 1.00 1.00 C ATOM 576 CG TRP A 37 15.441 3.186 16.525 1.00 1.00 C ATOM 577 CD1 TRP A 37 14.947 3.329 15.288 1.00 1.00 C ATOM 578 CD2 TRP A 37 16.660 2.430 16.367 1.00 1.00 C ATOM 579 NE1 TRP A 37 15.755 2.722 14.348 1.00 1.00 N ATOM 580 CE2 TRP A 37 16.830 2.158 15.025 1.00 1.00 C ATOM 581 CE3 TRP A 37 17.589 1.991 17.327 1.00 1.00 C ATOM 582 CZ2 TRP A 37 17.919 1.437 14.521 1.00 1.00 C ATOM 583 CZ3 TRP A 37 18.672 1.272 16.806 1.00 1.00 C ATOM 584 CH2 TRP A 37 18.857 0.989 15.458 1.00 1.00 C ATOM 0 H TRP A 37 13.646 4.968 19.732 1.00 1.00 H new ATOM 0 HA TRP A 37 13.938 5.297 16.816 1.00 1.00 H new ATOM 0 HB2 TRP A 37 15.639 4.219 18.397 1.00 1.00 H new ATOM 0 HB3 TRP A 37 14.536 2.858 18.444 1.00 1.00 H new ATOM 0 HD1 TRP A 37 14.032 3.853 15.056 1.00 1.00 H new ATOM 0 HE1 TRP A 37 15.593 2.693 13.341 1.00 1.00 H new ATOM 0 HE3 TRP A 37 17.476 2.192 18.382 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 18.029 1.237 13.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 19.416 0.912 17.501 1.00 1.00 H new ATOM 0 HH2 TRP A 37 19.720 0.426 15.135 1.00 1.00 H new ATOM 595 N LYS A 38 11.299 4.382 17.979 1.00 1.00 N ATOM 596 CA LYS A 38 9.990 3.787 17.767 1.00 1.00 C ATOM 597 C LYS A 38 9.136 4.734 16.921 1.00 1.00 C ATOM 598 O LYS A 38 8.475 4.303 15.977 1.00 1.00 O ATOM 599 CB LYS A 38 9.350 3.410 19.104 1.00 1.00 C ATOM 600 CG LYS A 38 8.255 2.359 18.910 1.00 1.00 C ATOM 601 CD LYS A 38 8.773 0.959 19.246 1.00 1.00 C ATOM 602 CE LYS A 38 7.615 -0.018 19.456 1.00 1.00 C ATOM 603 NZ LYS A 38 7.310 -0.158 20.897 1.00 1.00 N ATOM 0 H LYS A 38 11.315 5.149 18.651 1.00 1.00 H new ATOM 0 HA LYS A 38 10.080 2.855 17.210 1.00 1.00 H new ATOM 0 HB2 LYS A 38 10.113 3.025 19.781 1.00 1.00 H new ATOM 0 HB3 LYS A 38 8.927 4.299 19.572 1.00 1.00 H new ATOM 0 HG2 LYS A 38 7.401 2.597 19.545 1.00 1.00 H new ATOM 0 HG3 LYS A 38 7.902 2.382 17.879 1.00 1.00 H new ATOM 0 HD2 LYS A 38 9.414 0.601 18.440 1.00 1.00 H new ATOM 0 HD3 LYS A 38 9.386 1.001 20.146 1.00 1.00 H new ATOM 0 HE2 LYS A 38 6.732 0.336 18.924 1.00 1.00 H new ATOM 0 HE3 LYS A 38 7.871 -0.991 19.036 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 6.522 -0.825 21.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 8.149 -0.517 21.396 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 7.045 0.769 21.287 1.00 1.00 H new ATOM 616 N CYS A 39 9.178 6.006 17.289 1.00 1.00 N ATOM 617 CA CYS A 39 8.416 7.017 16.576 1.00 1.00 C ATOM 618 C CYS A 39 9.394 7.880 15.776 1.00 1.00 C ATOM 619 O CYS A 39 9.024 8.460 14.756 1.00 1.00 O ATOM 620 CB CYS A 39 7.560 7.856 17.527 1.00 1.00 C ATOM 621 SG CYS A 39 8.606 8.559 18.854 1.00 1.00 S ATOM 0 H CYS A 39 9.728 6.360 18.072 1.00 1.00 H new ATOM 0 HA CYS A 39 7.716 6.535 15.893 1.00 1.00 H new ATOM 0 HB2 CYS A 39 7.069 8.658 16.976 1.00 1.00 H new ATOM 0 HB3 CYS A 39 6.773 7.239 17.961 1.00 1.00 H new ATOM 0 HG CYS A 39 9.178 7.595 19.512 1.00 1.00 H new ATOM 626 N GLY A 40 10.622 7.937 16.268 1.00 1.00 N ATOM 627 CA GLY A 40 11.656 8.719 15.612 1.00 1.00 C ATOM 628 C GLY A 40 11.736 10.128 16.204 1.00 1.00 C ATOM 629 O GLY A 40 12.263 11.042 15.571 1.00 1.00 O ATOM 0 H GLY A 40 10.925 7.454 17.114 1.00 1.00 H new ATOM 0 HA2 GLY A 40 12.619 8.220 15.721 1.00 1.00 H new ATOM 0 HA3 GLY A 40 11.448 8.781 14.544 1.00 1.00 H new ATOM 633 N LYS A 41 11.207 10.259 17.411 1.00 1.00 N ATOM 634 CA LYS A 41 11.212 11.541 18.096 1.00 1.00 C ATOM 635 C LYS A 41 12.575 11.756 18.756 1.00 1.00 C ATOM 636 O LYS A 41 12.906 11.091 19.736 1.00 1.00 O ATOM 637 CB LYS A 41 10.036 11.633 19.070 1.00 1.00 C ATOM 638 CG LYS A 41 9.645 13.091 19.322 1.00 1.00 C ATOM 639 CD LYS A 41 8.165 13.205 19.693 1.00 1.00 C ATOM 640 CE LYS A 41 7.537 14.450 19.063 1.00 1.00 C ATOM 641 NZ LYS A 41 6.407 14.072 18.185 1.00 1.00 N ATOM 0 H LYS A 41 10.772 9.498 17.933 1.00 1.00 H new ATOM 0 HA LYS A 41 11.070 12.354 17.384 1.00 1.00 H new ATOM 0 HB2 LYS A 41 9.182 11.088 18.667 1.00 1.00 H new ATOM 0 HB3 LYS A 41 10.302 11.156 20.013 1.00 1.00 H new ATOM 0 HG2 LYS A 41 10.258 13.502 20.124 1.00 1.00 H new ATOM 0 HG3 LYS A 41 9.847 13.685 18.431 1.00 1.00 H new ATOM 0 HD2 LYS A 41 7.633 12.315 19.357 1.00 1.00 H new ATOM 0 HD3 LYS A 41 8.060 13.249 20.777 1.00 1.00 H new ATOM 0 HE2 LYS A 41 7.188 15.124 19.845 1.00 1.00 H new ATOM 0 HE3 LYS A 41 8.288 14.992 18.487 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.992 14.928 17.765 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 6.750 13.447 17.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 5.684 13.575 18.744 1.00 1.00 H new ATOM 654 N GLU A 42 13.330 12.687 18.191 1.00 1.00 N ATOM 655 CA GLU A 42 14.650 12.998 18.713 1.00 1.00 C ATOM 656 C GLU A 42 14.533 13.727 20.053 1.00 1.00 C ATOM 657 O GLU A 42 14.862 14.908 20.153 1.00 1.00 O ATOM 658 CB GLU A 42 15.455 13.825 17.708 1.00 1.00 C ATOM 659 CG GLU A 42 14.881 15.236 17.574 1.00 1.00 C ATOM 660 CD GLU A 42 14.988 15.737 16.132 1.00 1.00 C ATOM 661 OE1 GLU A 42 13.962 16.020 15.496 1.00 1.00 O ATOM 662 OE2 GLU A 42 16.191 15.829 15.675 1.00 1.00 O ATOM 0 H GLU A 42 13.053 13.236 17.377 1.00 1.00 H new ATOM 0 HA GLU A 42 15.185 12.062 18.876 1.00 1.00 H new ATOM 0 HB2 GLU A 42 16.495 13.881 18.028 1.00 1.00 H new ATOM 0 HB3 GLU A 42 15.447 13.331 16.736 1.00 1.00 H new ATOM 0 HG2 GLU A 42 13.837 15.239 17.887 1.00 1.00 H new ATOM 0 HG3 GLU A 42 15.415 15.914 18.239 1.00 1.00 H new ATOM 670 N GLY A 43 14.064 12.992 21.051 1.00 1.00 N ATOM 671 CA GLY A 43 13.900 13.553 22.381 1.00 1.00 C ATOM 672 C GLY A 43 13.542 12.465 23.395 1.00 1.00 C ATOM 673 O GLY A 43 14.360 12.104 24.239 1.00 1.00 O ATOM 0 H GLY A 43 13.792 12.013 20.965 1.00 1.00 H new ATOM 0 HA2 GLY A 43 14.821 14.050 22.686 1.00 1.00 H new ATOM 0 HA3 GLY A 43 13.118 14.312 22.365 1.00 1.00 H new ATOM 677 N HIS A 44 12.317 11.972 23.278 1.00 1.00 N ATOM 678 CA HIS A 44 11.841 10.932 24.174 1.00 1.00 C ATOM 679 C HIS A 44 12.339 9.569 23.690 1.00 1.00 C ATOM 680 O HIS A 44 12.804 9.440 22.558 1.00 1.00 O ATOM 681 CB HIS A 44 10.318 10.991 24.314 1.00 1.00 C ATOM 682 CG HIS A 44 9.571 10.311 23.192 1.00 1.00 C ATOM 683 ND1 HIS A 44 8.656 10.972 22.392 1.00 1.00 N ATOM 684 CD2 HIS A 44 9.614 9.023 22.745 1.00 1.00 C ATOM 685 CE1 HIS A 44 8.175 10.111 21.507 1.00 1.00 C ATOM 686 NE2 HIS A 44 8.770 8.903 21.728 1.00 1.00 N ATOM 0 H HIS A 44 11.641 12.274 22.577 1.00 1.00 H new ATOM 0 HA HIS A 44 12.247 11.094 25.173 1.00 1.00 H new ATOM 0 HB2 HIS A 44 10.032 10.529 25.259 1.00 1.00 H new ATOM 0 HB3 HIS A 44 10.008 12.035 24.363 1.00 1.00 H new ATOM 0 HD2 HIS A 44 10.231 8.234 23.150 1.00 1.00 H new ATOM 0 HE1 HIS A 44 7.441 10.327 20.745 1.00 1.00 H new ATOM 0 HE2 HIS A 44 8.595 8.049 21.199 1.00 1.00 H new ATOM 694 N GLN A 45 12.224 8.585 24.570 1.00 1.00 N ATOM 695 CA GLN A 45 12.657 7.237 24.246 1.00 1.00 C ATOM 696 C GLN A 45 11.468 6.275 24.280 1.00 1.00 C ATOM 697 O GLN A 45 10.377 6.646 24.711 1.00 1.00 O ATOM 698 CB GLN A 45 13.764 6.774 25.195 1.00 1.00 C ATOM 699 CG GLN A 45 14.736 7.915 25.502 1.00 1.00 C ATOM 700 CD GLN A 45 14.676 8.304 26.981 1.00 1.00 C ATOM 701 OE1 GLN A 45 15.423 7.811 27.810 1.00 1.00 O ATOM 702 NE2 GLN A 45 13.747 9.212 27.263 1.00 1.00 N ATOM 0 H GLN A 45 11.837 8.695 25.507 1.00 1.00 H new ATOM 0 HA GLN A 45 13.067 7.241 23.236 1.00 1.00 H new ATOM 0 HB2 GLN A 45 13.323 6.408 26.122 1.00 1.00 H new ATOM 0 HB3 GLN A 45 14.306 5.940 24.748 1.00 1.00 H new ATOM 0 HG2 GLN A 45 15.751 7.613 25.243 1.00 1.00 H new ATOM 0 HG3 GLN A 45 14.494 8.780 24.885 1.00 1.00 H new ATOM 0 HE21 GLN A 45 13.155 9.584 26.520 1.00 1.00 H new ATOM 0 HE22 GLN A 45 13.626 9.537 28.222 1.00 1.00 H new ATOM 711 N MET A 46 11.719 5.058 23.820 1.00 1.00 N ATOM 712 CA MET A 46 10.682 4.040 23.792 1.00 1.00 C ATOM 713 C MET A 46 10.081 3.832 25.184 1.00 1.00 C ATOM 714 O MET A 46 8.863 3.884 25.352 1.00 1.00 O ATOM 715 CB MET A 46 11.274 2.722 23.290 1.00 1.00 C ATOM 716 CG MET A 46 12.023 2.925 21.971 1.00 1.00 C ATOM 717 SD MET A 46 13.646 2.188 22.071 1.00 1.00 S ATOM 718 CE MET A 46 13.197 0.496 22.419 1.00 1.00 C ATOM 0 H MET A 46 12.625 4.754 23.464 1.00 1.00 H new ATOM 0 HA MET A 46 9.890 4.372 23.120 1.00 1.00 H new ATOM 0 HB2 MET A 46 11.953 2.315 24.039 1.00 1.00 H new ATOM 0 HB3 MET A 46 10.478 1.991 23.151 1.00 1.00 H new ATOM 0 HG2 MET A 46 11.461 2.477 21.151 1.00 1.00 H new ATOM 0 HG3 MET A 46 12.111 3.989 21.753 1.00 1.00 H new ATOM 0 HE1 MET A 46 13.961 -0.172 22.022 1.00 1.00 H new ATOM 0 HE2 MET A 46 13.117 0.355 23.497 1.00 1.00 H new ATOM 0 HE3 MET A 46 12.239 0.270 21.951 1.00 1.00 H new ATOM 728 N LYS A 47 10.962 3.601 26.146 1.00 1.00 N ATOM 729 CA LYS A 47 10.533 3.385 27.517 1.00 1.00 C ATOM 730 C LYS A 47 9.759 4.612 28.004 1.00 1.00 C ATOM 731 O LYS A 47 9.021 4.535 28.985 1.00 1.00 O ATOM 732 CB LYS A 47 11.728 3.021 28.401 1.00 1.00 C ATOM 733 CG LYS A 47 11.270 2.622 29.805 1.00 1.00 C ATOM 734 CD LYS A 47 11.704 3.661 30.840 1.00 1.00 C ATOM 735 CE LYS A 47 12.972 3.213 31.569 1.00 1.00 C ATOM 736 NZ LYS A 47 12.694 2.031 32.415 1.00 1.00 N ATOM 0 H LYS A 47 11.971 3.559 26.003 1.00 1.00 H new ATOM 0 HA LYS A 47 9.853 2.535 27.574 1.00 1.00 H new ATOM 0 HB2 LYS A 47 12.283 2.199 27.948 1.00 1.00 H new ATOM 0 HB3 LYS A 47 12.410 3.869 28.464 1.00 1.00 H new ATOM 0 HG2 LYS A 47 10.185 2.518 29.822 1.00 1.00 H new ATOM 0 HG3 LYS A 47 11.687 1.649 30.064 1.00 1.00 H new ATOM 0 HD2 LYS A 47 11.882 4.617 30.348 1.00 1.00 H new ATOM 0 HD3 LYS A 47 10.902 3.818 31.561 1.00 1.00 H new ATOM 0 HE2 LYS A 47 13.750 2.974 30.844 1.00 1.00 H new ATOM 0 HE3 LYS A 47 13.351 4.028 32.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 13.351 2.019 33.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 11.716 2.078 32.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 12.819 1.165 31.853 1.00 1.00 H new ATOM 749 N ASP A 48 9.955 5.715 27.297 1.00 1.00 N ATOM 750 CA ASP A 48 9.285 6.956 27.645 1.00 1.00 C ATOM 751 C ASP A 48 8.612 7.534 26.399 1.00 1.00 C ATOM 752 O ASP A 48 8.622 8.746 26.189 1.00 1.00 O ATOM 753 CB ASP A 48 10.282 7.993 28.167 1.00 1.00 C ATOM 754 CG ASP A 48 9.718 8.969 29.202 1.00 1.00 C ATOM 755 OD1 ASP A 48 9.683 8.675 30.406 1.00 1.00 O ATOM 756 OD2 ASP A 48 9.295 10.089 28.720 1.00 1.00 O ATOM 0 H ASP A 48 10.569 5.775 26.484 1.00 1.00 H new ATOM 0 HA ASP A 48 8.552 6.737 28.422 1.00 1.00 H new ATOM 0 HB2 ASP A 48 11.130 7.469 28.608 1.00 1.00 H new ATOM 0 HB3 ASP A 48 10.665 8.565 27.322 1.00 1.00 H new ATOM 762 N CYS A 49 8.043 6.640 25.604 1.00 1.00 N ATOM 763 CA CYS A 49 7.366 7.045 24.384 1.00 1.00 C ATOM 764 C CYS A 49 5.984 7.586 24.758 1.00 1.00 C ATOM 765 O CYS A 49 5.091 6.820 25.116 1.00 1.00 O ATOM 766 CB CYS A 49 7.276 5.896 23.378 1.00 1.00 C ATOM 767 SG CYS A 49 6.349 6.434 21.895 1.00 1.00 S ATOM 0 H CYS A 49 8.037 5.636 25.781 1.00 1.00 H new ATOM 0 HA CYS A 49 7.940 7.829 23.890 1.00 1.00 H new ATOM 0 HB2 CYS A 49 8.277 5.572 23.093 1.00 1.00 H new ATOM 0 HB3 CYS A 49 6.781 5.039 23.835 1.00 1.00 H new ATOM 0 HG CYS A 49 6.280 5.452 21.046 1.00 1.00 H new