USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 243 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 45 CYS SG : rot -127:sc= -1.98! USER MOD Set 1.2: A 48 CYS SG : rot 142:sc= 0.249 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.194 K(o=-1.7,f=-3.5) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.114 K(o=-1.7,f=-4.5) USER MOD Single : A 43 HIS : no HD1:sc= -1.36 X(o=-1.4,f=-1.6) USER MOD Single : A 51 TYR OH : rot 130:sc= 0.426 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 82:sc= 0.799 USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-2.1!,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 66:sc= 1.24 USER MOD Single : A 64 SER OG : rot -94:sc= 0.752 USER MOD Single : A 65 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0318) USER MOD Single : A 68 LYS NZ :NH3+ -174:sc= 0.0532 (180deg=0.047) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.933 -1.559 6.675 1.00 0.00 N ATOM 144 CA PRO A 38 16.330 -2.887 6.554 1.00 0.00 C ATOM 145 C PRO A 38 16.048 -3.262 5.090 1.00 0.00 C ATOM 146 O PRO A 38 15.645 -2.407 4.269 1.00 0.00 O ATOM 147 CB PRO A 38 15.012 -2.770 7.336 1.00 0.00 C ATOM 148 CG PRO A 38 15.186 -1.578 8.218 1.00 0.00 C ATOM 149 CD PRO A 38 16.120 -0.653 7.494 1.00 0.00 C ATOM 0 HA PRO A 38 16.992 -3.665 6.934 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.164 -2.642 6.663 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.820 -3.669 7.922 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.229 -1.093 8.410 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.597 -1.867 9.186 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.577 0.065 6.880 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.734 -0.079 8.188 1.00 0.00 H new ATOM 157 N GLY A 39 16.288 -4.519 4.763 1.00 0.00 N ATOM 158 CA GLY A 39 16.049 -5.016 3.426 1.00 0.00 C ATOM 159 C GLY A 39 17.019 -4.452 2.428 1.00 0.00 C ATOM 160 O GLY A 39 16.670 -4.232 1.257 1.00 0.00 O ATOM 0 H GLY A 39 16.651 -5.217 5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.122 -6.104 3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.032 -4.765 3.123 1.00 0.00 H new ATOM 164 N GLY A 40 18.219 -4.163 2.898 1.00 0.00 N ATOM 165 CA GLY A 40 19.261 -3.639 2.052 1.00 0.00 C ATOM 166 C GLY A 40 18.996 -2.228 1.596 1.00 0.00 C ATOM 167 O GLY A 40 19.729 -1.697 0.766 1.00 0.00 O ATOM 0 H GLY A 40 18.492 -4.286 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.208 -3.669 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.370 -4.282 1.179 1.00 0.00 H new ATOM 171 N GLY A 41 17.949 -1.619 2.141 1.00 0.00 N ATOM 172 CA GLY A 41 17.567 -0.290 1.741 1.00 0.00 C ATOM 173 C GLY A 41 16.852 -0.280 0.402 1.00 0.00 C ATOM 174 O GLY A 41 16.599 0.778 -0.167 1.00 0.00 O ATOM 0 H GLY A 41 17.356 -2.033 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.918 0.144 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 41 18.455 0.340 1.682 1.00 0.00 H new ATOM 178 N LEU A 42 16.515 -1.458 -0.096 1.00 0.00 N ATOM 179 CA LEU A 42 15.888 -1.591 -1.385 1.00 0.00 C ATOM 180 C LEU A 42 14.382 -1.718 -1.286 1.00 0.00 C ATOM 181 O LEU A 42 13.677 -1.586 -2.283 1.00 0.00 O ATOM 182 CB LEU A 42 16.437 -2.821 -2.095 1.00 0.00 C ATOM 183 CG LEU A 42 17.920 -2.809 -2.464 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.307 -4.124 -3.111 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.226 -1.655 -3.405 1.00 0.00 C ATOM 0 H LEU A 42 16.671 -2.343 0.387 1.00 0.00 H new ATOM 0 HA LEU A 42 16.113 -0.684 -1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.254 -3.688 -1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.862 -2.968 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 42 18.502 -2.677 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.366 -4.104 -3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.119 -4.941 -2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.715 -4.273 -4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.286 -1.662 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.636 -1.762 -4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.975 -0.712 -2.918 1.00 0.00 H new ATOM 197 N HIS A 43 13.875 -1.951 -0.101 1.00 0.00 N ATOM 198 CA HIS A 43 12.460 -2.227 0.031 1.00 0.00 C ATOM 199 C HIS A 43 11.849 -1.306 1.038 1.00 0.00 C ATOM 200 O HIS A 43 12.008 -1.502 2.239 1.00 0.00 O ATOM 201 CB HIS A 43 12.198 -3.678 0.452 1.00 0.00 C ATOM 202 CG HIS A 43 12.973 -4.702 -0.321 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.707 -5.030 -1.620 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.029 -5.469 0.047 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.555 -5.952 -2.022 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.369 -6.231 -1.029 1.00 0.00 N ATOM 0 H HIS A 43 14.404 -1.956 0.771 1.00 0.00 H new ATOM 0 HA HIS A 43 12.006 -2.068 -0.947 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.436 -3.784 1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.134 -3.888 0.342 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.511 -5.474 1.014 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.578 -6.403 -3.003 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.131 -6.908 -1.059 1.00 0.00 H new ATOM 215 N ARG A 44 11.198 -0.293 0.562 1.00 0.00 N ATOM 216 CA ARG A 44 10.530 0.642 1.420 1.00 0.00 C ATOM 217 C ARG A 44 9.222 1.086 0.864 1.00 0.00 C ATOM 218 O ARG A 44 9.035 1.167 -0.354 1.00 0.00 O ATOM 219 CB ARG A 44 11.364 1.900 1.715 1.00 0.00 C ATOM 220 CG ARG A 44 11.882 2.686 0.487 1.00 0.00 C ATOM 221 CD ARG A 44 13.055 1.997 -0.195 1.00 0.00 C ATOM 222 NE ARG A 44 13.453 2.646 -1.446 1.00 0.00 N ATOM 223 CZ ARG A 44 14.523 3.452 -1.598 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.184 3.927 -0.533 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.897 3.819 -2.815 1.00 0.00 N ATOM 0 H ARG A 44 11.112 -0.087 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 44 10.376 0.090 2.347 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.761 2.575 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.222 1.607 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.070 2.809 -0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.184 3.685 0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.906 1.981 0.486 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.791 0.959 -0.399 1.00 0.00 H new ATOM 0 HE ARG A 44 12.874 2.474 -2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.879 3.680 0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.992 4.536 -0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.376 3.492 -3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.705 4.429 -2.938 1.00 0.00 H new ATOM 239 N CYS A 45 8.318 1.341 1.746 1.00 0.00 N ATOM 240 CA CYS A 45 7.087 1.992 1.385 1.00 0.00 C ATOM 241 C CYS A 45 7.291 3.451 1.702 1.00 0.00 C ATOM 242 O CYS A 45 7.464 3.799 2.865 1.00 0.00 O ATOM 243 CB CYS A 45 5.868 1.420 2.160 1.00 0.00 C ATOM 244 SG CYS A 45 4.281 2.321 1.877 1.00 0.00 S ATOM 0 H CYS A 45 8.402 1.109 2.736 1.00 0.00 H new ATOM 0 HA CYS A 45 6.860 1.830 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.733 0.376 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.093 1.435 3.226 1.00 0.00 H new ATOM 0 HG CYS A 45 3.764 2.659 3.021 1.00 0.00 H new ATOM 249 N LEU A 46 7.263 4.292 0.699 1.00 0.00 N ATOM 250 CA LEU A 46 7.535 5.721 0.878 1.00 0.00 C ATOM 251 C LEU A 46 6.453 6.377 1.702 1.00 0.00 C ATOM 252 O LEU A 46 6.706 7.296 2.470 1.00 0.00 O ATOM 253 CB LEU A 46 7.664 6.413 -0.470 1.00 0.00 C ATOM 254 CG LEU A 46 8.774 5.924 -1.382 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.776 6.699 -2.683 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.134 5.997 -0.707 1.00 0.00 C ATOM 0 H LEU A 46 7.054 4.022 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 46 8.480 5.820 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.717 6.307 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.813 7.478 -0.293 1.00 0.00 H new ATOM 0 HG LEU A 46 8.578 4.875 -1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.579 6.333 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.820 6.564 -3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.931 7.758 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.901 5.638 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.348 7.030 -0.431 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.129 5.376 0.189 1.00 0.00 H new ATOM 268 N ALA A 47 5.258 5.875 1.552 1.00 0.00 N ATOM 269 CA ALA A 47 4.114 6.358 2.305 1.00 0.00 C ATOM 270 C ALA A 47 4.249 6.047 3.798 1.00 0.00 C ATOM 271 O ALA A 47 3.564 6.640 4.624 1.00 0.00 O ATOM 272 CB ALA A 47 2.841 5.746 1.763 1.00 0.00 C ATOM 0 H ALA A 47 5.041 5.117 0.905 1.00 0.00 H new ATOM 0 HA ALA A 47 4.074 7.441 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.989 6.114 2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.722 6.022 0.715 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.894 4.661 1.849 1.00 0.00 H new ATOM 278 N CYS A 48 5.119 5.109 4.142 1.00 0.00 N ATOM 279 CA CYS A 48 5.294 4.748 5.532 1.00 0.00 C ATOM 280 C CYS A 48 6.697 5.015 6.044 1.00 0.00 C ATOM 281 O CYS A 48 6.937 4.960 7.244 1.00 0.00 O ATOM 282 CB CYS A 48 4.818 3.306 5.798 1.00 0.00 C ATOM 283 SG CYS A 48 3.117 3.122 5.453 1.00 0.00 S ATOM 0 H CYS A 48 5.705 4.593 3.485 1.00 0.00 H new ATOM 0 HA CYS A 48 4.653 5.408 6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.392 2.613 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.010 3.044 6.838 1.00 0.00 H new ATOM 0 HG CYS A 48 2.909 1.964 4.900 1.00 0.00 H new ATOM 288 N ALA A 49 7.620 5.312 5.117 1.00 0.00 N ATOM 289 CA ALA A 49 9.033 5.589 5.423 1.00 0.00 C ATOM 290 C ALA A 49 9.697 4.386 6.093 1.00 0.00 C ATOM 291 O ALA A 49 10.778 4.493 6.667 1.00 0.00 O ATOM 292 CB ALA A 49 9.171 6.848 6.289 1.00 0.00 C ATOM 0 H ALA A 49 7.404 5.367 4.122 1.00 0.00 H new ATOM 0 HA ALA A 49 9.549 5.772 4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.225 7.030 6.501 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.755 7.703 5.757 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.632 6.706 7.226 1.00 0.00 H new ATOM 298 N ARG A 50 9.066 3.237 5.973 1.00 0.00 N ATOM 299 CA ARG A 50 9.551 2.044 6.613 1.00 0.00 C ATOM 300 C ARG A 50 10.165 1.130 5.611 1.00 0.00 C ATOM 301 O ARG A 50 9.691 1.029 4.461 1.00 0.00 O ATOM 302 CB ARG A 50 8.433 1.302 7.355 1.00 0.00 C ATOM 303 CG ARG A 50 7.739 2.116 8.433 1.00 0.00 C ATOM 304 CD ARG A 50 8.720 2.609 9.478 1.00 0.00 C ATOM 305 NE ARG A 50 8.056 3.395 10.517 1.00 0.00 N ATOM 306 CZ ARG A 50 8.684 4.124 11.439 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.011 4.235 11.416 1.00 0.00 N ATOM 308 NH2 ARG A 50 7.987 4.763 12.375 1.00 0.00 N ATOM 0 H ARG A 50 8.210 3.109 5.433 1.00 0.00 H new ATOM 0 HA ARG A 50 10.302 2.352 7.341 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.688 0.975 6.629 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.851 0.404 7.809 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.233 2.967 7.978 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.972 1.508 8.912 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.225 1.757 9.933 1.00 0.00 H new ATOM 0 HD3 ARG A 50 9.488 3.216 8.998 1.00 0.00 H new ATOM 0 HE ARG A 50 7.036 3.385 10.538 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.550 3.761 10.691 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.488 4.794 12.123 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.969 4.696 12.388 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.470 5.320 13.079 1.00 0.00 H new ATOM 322 N TYR A 51 11.198 0.479 6.032 1.00 0.00 N ATOM 323 CA TYR A 51 11.909 -0.447 5.249 1.00 0.00 C ATOM 324 C TYR A 51 11.592 -1.848 5.688 1.00 0.00 C ATOM 325 O TYR A 51 11.411 -2.111 6.880 1.00 0.00 O ATOM 326 CB TYR A 51 13.382 -0.174 5.367 1.00 0.00 C ATOM 327 CG TYR A 51 13.855 1.017 4.588 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.631 2.318 5.027 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.523 0.835 3.398 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.063 3.397 4.283 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.959 1.899 2.659 1.00 0.00 C ATOM 332 CZ TYR A 51 14.729 3.174 3.097 1.00 0.00 C ATOM 333 OH TYR A 51 15.157 4.228 2.339 1.00 0.00 O ATOM 0 H TYR A 51 11.577 0.590 6.972 1.00 0.00 H new ATOM 0 HA TYR A 51 11.613 -0.343 4.205 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.629 -0.027 6.418 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.930 -1.054 5.031 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.113 2.485 5.960 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.706 -0.168 3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 51 13.881 4.405 4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.485 1.733 1.730 1.00 0.00 H new ATOM 0 HH TYR A 51 16.100 4.101 2.106 1.00 0.00 H new ATOM 343 N PHE A 52 11.516 -2.724 4.740 1.00 0.00 N ATOM 344 CA PHE A 52 11.154 -4.090 4.980 1.00 0.00 C ATOM 345 C PHE A 52 12.271 -4.989 4.504 1.00 0.00 C ATOM 346 O PHE A 52 12.972 -4.652 3.542 1.00 0.00 O ATOM 347 CB PHE A 52 9.846 -4.420 4.248 1.00 0.00 C ATOM 348 CG PHE A 52 8.680 -3.538 4.655 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.519 -2.279 4.097 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.760 -3.965 5.600 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.469 -1.468 4.463 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.703 -3.151 5.971 1.00 0.00 C ATOM 353 CZ PHE A 52 6.562 -1.898 5.399 1.00 0.00 C ATOM 0 H PHE A 52 11.706 -2.511 3.761 1.00 0.00 H new ATOM 0 HA PHE A 52 10.999 -4.249 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.006 -4.323 3.174 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.586 -5.461 4.438 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.229 -1.929 3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.869 -4.941 6.051 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.359 -0.492 4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.989 -3.493 6.706 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.740 -1.260 5.689 1.00 0.00 H new ATOM 363 N ILE A 53 12.422 -6.131 5.155 1.00 0.00 N ATOM 364 CA ILE A 53 13.504 -7.055 4.892 1.00 0.00 C ATOM 365 C ILE A 53 13.484 -7.619 3.466 1.00 0.00 C ATOM 366 O ILE A 53 14.530 -7.931 2.901 1.00 0.00 O ATOM 367 CB ILE A 53 13.516 -8.210 5.915 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.208 -9.022 5.858 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.756 -7.664 7.318 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.168 -10.203 6.801 1.00 0.00 C ATOM 0 H ILE A 53 11.787 -6.443 5.889 1.00 0.00 H new ATOM 0 HA ILE A 53 14.420 -6.474 4.995 1.00 0.00 H new ATOM 0 HB ILE A 53 14.332 -8.886 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.373 -8.360 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.060 -9.380 4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.763 -8.487 8.033 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.716 -7.149 7.349 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.961 -6.965 7.577 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.214 -10.719 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.980 -10.889 6.560 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.282 -9.853 7.827 1.00 0.00 H new ATOM 382 N ASP A 54 12.311 -7.734 2.885 1.00 0.00 N ATOM 383 CA ASP A 54 12.183 -8.267 1.538 1.00 0.00 C ATOM 384 C ASP A 54 11.000 -7.616 0.857 1.00 0.00 C ATOM 385 O ASP A 54 10.095 -7.114 1.539 1.00 0.00 O ATOM 386 CB ASP A 54 12.019 -9.800 1.573 1.00 0.00 C ATOM 387 CG ASP A 54 11.908 -10.422 0.195 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.945 -10.629 -0.453 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.775 -10.693 -0.255 1.00 0.00 O ATOM 0 H ASP A 54 11.428 -7.467 3.321 1.00 0.00 H new ATOM 0 HA ASP A 54 13.089 -8.044 0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.870 -10.238 2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.129 -10.050 2.150 1.00 0.00 H new ATOM 394 N SER A 55 10.997 -7.620 -0.469 1.00 0.00 N ATOM 395 CA SER A 55 9.935 -7.008 -1.249 1.00 0.00 C ATOM 396 C SER A 55 8.602 -7.695 -0.976 1.00 0.00 C ATOM 397 O SER A 55 7.571 -7.053 -0.969 1.00 0.00 O ATOM 398 CB SER A 55 10.287 -7.035 -2.754 1.00 0.00 C ATOM 399 OG SER A 55 9.265 -6.459 -3.550 1.00 0.00 O ATOM 0 H SER A 55 11.732 -8.048 -1.032 1.00 0.00 H new ATOM 0 HA SER A 55 9.836 -5.965 -0.947 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.220 -6.496 -2.917 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.454 -8.065 -3.069 1.00 0.00 H new ATOM 0 HG SER A 55 9.527 -6.494 -4.494 1.00 0.00 H new ATOM 405 N THR A 56 8.638 -8.992 -0.695 1.00 0.00 N ATOM 406 CA THR A 56 7.429 -9.729 -0.417 1.00 0.00 C ATOM 407 C THR A 56 6.785 -9.234 0.896 1.00 0.00 C ATOM 408 O THR A 56 5.566 -9.128 0.997 1.00 0.00 O ATOM 409 CB THR A 56 7.722 -11.223 -0.338 1.00 0.00 C ATOM 410 OG1 THR A 56 8.462 -11.611 -1.508 1.00 0.00 O ATOM 411 CG2 THR A 56 6.435 -12.035 -0.273 1.00 0.00 C ATOM 0 H THR A 56 9.493 -9.547 -0.656 1.00 0.00 H new ATOM 0 HA THR A 56 6.725 -9.558 -1.232 1.00 0.00 H new ATOM 0 HB THR A 56 8.297 -11.418 0.567 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.410 -11.400 -1.380 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.677 -13.096 -0.217 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.866 -11.746 0.611 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.839 -11.845 -1.166 1.00 0.00 H new ATOM 419 N ASN A 57 7.619 -8.888 1.877 1.00 0.00 N ATOM 420 CA ASN A 57 7.158 -8.358 3.137 1.00 0.00 C ATOM 421 C ASN A 57 6.595 -6.968 2.950 1.00 0.00 C ATOM 422 O ASN A 57 5.575 -6.602 3.550 1.00 0.00 O ATOM 423 CB ASN A 57 8.295 -8.352 4.157 1.00 0.00 C ATOM 424 CG ASN A 57 8.606 -9.719 4.737 1.00 0.00 C ATOM 425 OD1 ASN A 57 9.512 -10.441 4.127 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 8.035 -10.116 5.750 1.00 0.00 N flip ATOM 0 H ASN A 57 8.633 -8.972 1.809 1.00 0.00 H new ATOM 0 HA ASN A 57 6.362 -8.999 3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.193 -7.956 3.683 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.038 -7.673 4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.333 -9.530 6.203 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.263 -11.031 6.138 1.00 0.00 H new ATOM 433 N LEU A 58 7.249 -6.205 2.107 1.00 0.00 N ATOM 434 CA LEU A 58 6.801 -4.879 1.749 1.00 0.00 C ATOM 435 C LEU A 58 5.462 -4.958 1.008 1.00 0.00 C ATOM 436 O LEU A 58 4.514 -4.253 1.334 1.00 0.00 O ATOM 437 CB LEU A 58 7.934 -4.156 0.948 1.00 0.00 C ATOM 438 CG LEU A 58 7.624 -2.835 0.227 1.00 0.00 C ATOM 439 CD1 LEU A 58 6.966 -3.077 -1.104 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.791 -1.919 1.099 1.00 0.00 C ATOM 0 H LEU A 58 8.114 -6.488 1.646 1.00 0.00 H new ATOM 0 HA LEU A 58 6.610 -4.276 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.754 -3.966 1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.305 -4.857 0.200 1.00 0.00 H new ATOM 0 HG LEU A 58 8.572 -2.333 0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.760 -2.122 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.629 -3.668 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.031 -3.617 -0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.587 -0.992 0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.850 -2.409 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.336 -1.695 2.016 1.00 0.00 H new ATOM 452 N LYS A 59 5.413 -5.803 0.041 1.00 0.00 N ATOM 453 CA LYS A 59 4.201 -6.067 -0.726 1.00 0.00 C ATOM 454 C LYS A 59 3.046 -6.588 0.175 1.00 0.00 C ATOM 455 O LYS A 59 1.890 -6.216 -0.020 1.00 0.00 O ATOM 456 CB LYS A 59 4.528 -7.027 -1.868 1.00 0.00 C ATOM 457 CG LYS A 59 3.364 -7.403 -2.763 1.00 0.00 C ATOM 458 CD LYS A 59 3.835 -8.244 -3.947 1.00 0.00 C ATOM 459 CE LYS A 59 4.577 -9.499 -3.501 1.00 0.00 C ATOM 460 NZ LYS A 59 5.006 -10.323 -4.642 1.00 0.00 N ATOM 0 H LYS A 59 6.218 -6.352 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 59 3.840 -5.132 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.306 -6.578 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.945 -7.940 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.624 -7.960 -2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.873 -6.500 -3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.975 -8.528 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.488 -7.644 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.449 -9.214 -2.912 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.932 -10.089 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.506 -11.166 -4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.173 -10.617 -5.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.643 -9.769 -5.250 1.00 0.00 H new ATOM 474 N THR A 60 3.376 -7.419 1.176 1.00 0.00 N ATOM 475 CA THR A 60 2.383 -7.917 2.144 1.00 0.00 C ATOM 476 C THR A 60 1.794 -6.742 2.964 1.00 0.00 C ATOM 477 O THR A 60 0.626 -6.752 3.393 1.00 0.00 O ATOM 478 CB THR A 60 2.985 -8.994 3.071 1.00 0.00 C ATOM 479 OG1 THR A 60 3.461 -10.101 2.276 1.00 0.00 O ATOM 480 CG2 THR A 60 1.963 -9.516 4.077 1.00 0.00 C ATOM 0 H THR A 60 4.323 -7.761 1.337 1.00 0.00 H new ATOM 0 HA THR A 60 1.575 -8.388 1.585 1.00 0.00 H new ATOM 0 HB THR A 60 3.804 -8.533 3.623 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.208 -9.804 1.716 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.428 -10.272 4.709 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.609 -8.692 4.697 1.00 0.00 H new ATOM 0 HG23 THR A 60 1.121 -9.957 3.544 1.00 0.00 H new ATOM 488 N HIS A 61 2.609 -5.730 3.137 1.00 0.00 N ATOM 489 CA HIS A 61 2.238 -4.506 3.818 1.00 0.00 C ATOM 490 C HIS A 61 1.116 -3.762 3.086 1.00 0.00 C ATOM 491 O HIS A 61 0.321 -3.068 3.716 1.00 0.00 O ATOM 492 CB HIS A 61 3.494 -3.605 4.044 1.00 0.00 C ATOM 493 CG HIS A 61 3.203 -2.146 4.287 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.579 -1.667 5.405 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.395 -1.066 3.487 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.394 -0.381 5.270 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.872 0.000 4.145 1.00 0.00 N ATOM 0 H HIS A 61 3.572 -5.731 2.801 1.00 0.00 H new ATOM 0 HA HIS A 61 1.838 -4.771 4.797 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.052 -3.994 4.896 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.143 -3.689 3.172 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.303 -2.224 6.214 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.871 -1.057 2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.913 0.260 5.994 1.00 0.00 H new ATOM 505 N PHE A 62 1.029 -3.917 1.772 1.00 0.00 N ATOM 506 CA PHE A 62 0.002 -3.195 1.046 1.00 0.00 C ATOM 507 C PHE A 62 -1.289 -4.006 0.982 1.00 0.00 C ATOM 508 O PHE A 62 -2.160 -3.716 0.200 1.00 0.00 O ATOM 509 CB PHE A 62 0.416 -2.789 -0.367 1.00 0.00 C ATOM 510 CG PHE A 62 1.755 -2.153 -0.502 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.075 -0.988 0.178 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.697 -2.730 -1.311 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.328 -0.419 0.043 1.00 0.00 C ATOM 514 CE2 PHE A 62 3.937 -2.183 -1.451 1.00 0.00 C ATOM 515 CZ PHE A 62 4.270 -1.027 -0.780 1.00 0.00 C ATOM 0 H PHE A 62 1.634 -4.513 1.207 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.159 -2.275 1.608 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.393 -3.677 -0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.332 -2.099 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.340 -0.522 0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.453 -3.635 -1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.573 0.490 0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.664 -2.659 -2.092 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.254 -0.596 -0.892 1.00 0.00 H new ATOM 525 N ARG A 63 -1.419 -5.022 1.811 1.00 0.00 N ATOM 526 CA ARG A 63 -2.721 -5.720 1.909 1.00 0.00 C ATOM 527 C ARG A 63 -3.774 -4.806 2.535 1.00 0.00 C ATOM 528 O ARG A 63 -4.968 -5.108 2.530 1.00 0.00 O ATOM 529 CB ARG A 63 -2.621 -7.036 2.669 1.00 0.00 C ATOM 530 CG ARG A 63 -2.196 -8.258 1.851 1.00 0.00 C ATOM 531 CD ARG A 63 -0.943 -8.040 1.025 1.00 0.00 C ATOM 532 NE ARG A 63 -0.458 -9.304 0.460 1.00 0.00 N ATOM 533 CZ ARG A 63 0.122 -9.470 -0.731 1.00 0.00 C ATOM 534 NH1 ARG A 63 0.286 -8.446 -1.559 1.00 0.00 N ATOM 535 NH2 ARG A 63 0.540 -10.677 -1.088 1.00 0.00 N ATOM 0 H ARG A 63 -0.680 -5.386 2.413 1.00 0.00 H new ATOM 0 HA ARG A 63 -3.030 -5.968 0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.911 -6.907 3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.591 -7.246 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.032 -9.097 2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -3.013 -8.540 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.152 -7.335 0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.167 -7.594 1.647 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.576 -10.139 1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.033 -7.516 -1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.731 -8.589 -2.466 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.417 -11.467 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.984 -10.815 -1.996 1.00 0.00 H new ATOM 549 N SER A 64 -3.311 -3.702 3.066 1.00 0.00 N ATOM 550 CA SER A 64 -4.130 -2.674 3.609 1.00 0.00 C ATOM 551 C SER A 64 -4.829 -1.902 2.459 1.00 0.00 C ATOM 552 O SER A 64 -4.188 -1.136 1.710 1.00 0.00 O ATOM 553 CB SER A 64 -3.232 -1.773 4.466 1.00 0.00 C ATOM 554 OG SER A 64 -2.024 -1.453 3.767 1.00 0.00 O ATOM 0 H SER A 64 -2.314 -3.497 3.129 1.00 0.00 H new ATOM 0 HA SER A 64 -4.923 -3.078 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.764 -0.857 4.721 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.994 -2.275 5.404 1.00 0.00 H new ATOM 0 HG SER A 64 -1.322 -2.088 4.020 1.00 0.00 H new ATOM 560 N LYS A 65 -6.135 -2.125 2.301 1.00 0.00 N ATOM 561 CA LYS A 65 -6.873 -1.544 1.180 1.00 0.00 C ATOM 562 C LYS A 65 -7.011 -0.027 1.298 1.00 0.00 C ATOM 563 O LYS A 65 -6.970 0.693 0.293 1.00 0.00 O ATOM 564 CB LYS A 65 -8.246 -2.276 0.926 1.00 0.00 C ATOM 565 CG LYS A 65 -9.316 -2.220 2.050 1.00 0.00 C ATOM 566 CD LYS A 65 -9.929 -0.830 2.199 1.00 0.00 C ATOM 567 CE LYS A 65 -10.967 -0.757 3.305 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.143 -1.625 3.061 1.00 0.00 N ATOM 0 H LYS A 65 -6.698 -2.698 2.929 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.275 -1.716 0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.687 -1.856 0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.033 -3.325 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.104 -2.941 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.862 -2.518 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.137 -0.109 2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.390 -0.539 1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.503 -1.042 4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.301 0.275 3.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.858 -1.455 3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.547 -1.407 2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.850 -2.622 3.087 1.00 0.00 H new ATOM 582 N ASP A 66 -7.112 0.453 2.528 1.00 0.00 N ATOM 583 CA ASP A 66 -7.316 1.877 2.796 1.00 0.00 C ATOM 584 C ASP A 66 -6.056 2.628 2.515 1.00 0.00 C ATOM 585 O ASP A 66 -6.078 3.771 2.107 1.00 0.00 O ATOM 586 CB ASP A 66 -7.732 2.102 4.244 1.00 0.00 C ATOM 587 CG ASP A 66 -8.034 3.557 4.564 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.178 3.998 4.354 1.00 0.00 O ATOM 589 OD2 ASP A 66 -7.138 4.280 5.057 1.00 0.00 O ATOM 0 H ASP A 66 -7.056 -0.125 3.366 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.113 2.239 2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.614 1.499 4.459 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.937 1.750 4.902 1.00 0.00 H new ATOM 594 N HIS A 67 -4.956 1.960 2.729 1.00 0.00 N ATOM 595 CA HIS A 67 -3.637 2.532 2.496 1.00 0.00 C ATOM 596 C HIS A 67 -3.445 2.837 1.059 1.00 0.00 C ATOM 597 O HIS A 67 -3.059 3.926 0.700 1.00 0.00 O ATOM 598 CB HIS A 67 -2.555 1.569 2.930 1.00 0.00 C ATOM 599 CG HIS A 67 -1.186 2.058 2.829 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.872 3.353 3.164 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.076 1.369 2.810 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.382 3.426 3.403 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.911 2.251 3.212 1.00 0.00 N ATOM 0 H HIS A 67 -4.938 0.999 3.071 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.570 3.450 3.079 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.743 1.285 3.966 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.641 0.663 2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.045 0.331 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.914 4.314 3.712 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.896 2.018 3.339 1.00 0.00 H new ATOM 611 N LYS A 68 -3.703 1.874 0.254 1.00 0.00 N ATOM 612 CA LYS A 68 -3.524 2.010 -1.154 1.00 0.00 C ATOM 613 C LYS A 68 -4.566 2.950 -1.710 1.00 0.00 C ATOM 614 O LYS A 68 -4.328 3.649 -2.680 1.00 0.00 O ATOM 615 CB LYS A 68 -3.588 0.664 -1.781 1.00 0.00 C ATOM 616 CG LYS A 68 -2.594 -0.319 -1.163 1.00 0.00 C ATOM 617 CD LYS A 68 -2.732 -1.679 -1.813 1.00 0.00 C ATOM 618 CE LYS A 68 -4.115 -2.279 -1.574 1.00 0.00 C ATOM 619 NZ LYS A 68 -4.200 -3.663 -2.063 1.00 0.00 N ATOM 0 H LYS A 68 -4.047 0.960 0.550 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.548 2.440 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.598 0.267 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.388 0.754 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.577 0.052 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.771 -0.401 -0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.554 -1.590 -2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.970 -2.351 -1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.343 -2.255 -0.508 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.867 -1.669 -2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -5.179 -4.002 -1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.909 -3.697 -3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.572 -4.270 -1.498 1.00 0.00 H new