USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 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 118:sc= -3.01! USER MOD Set 1.2: A 48 CYS SG : rot 77:sc= 0.052 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -0.633 K(o=-3.5,f=-5.9) USER MOD Set 1.4: A 67 HIS : no HE2:sc= 0.102 K(o=-3.5,f=-7.9) USER MOD Single : A 43 HIS : no HD1:sc= -1.82 X(o=-1.8,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 83:sc= 0.882 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.156 F(o=-2.6!,f=-0.16) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 71:sc= 1.22 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -171:sc=-0.00606 (180deg=-0.099) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.312 -1.380 7.398 1.00 0.00 N ATOM 144 CA PRO A 38 16.485 -2.583 7.260 1.00 0.00 C ATOM 145 C PRO A 38 16.054 -2.851 5.825 1.00 0.00 C ATOM 146 O PRO A 38 15.483 -1.983 5.147 1.00 0.00 O ATOM 147 CB PRO A 38 15.288 -2.332 8.176 1.00 0.00 C ATOM 148 CG PRO A 38 15.745 -1.263 9.114 1.00 0.00 C ATOM 149 CD PRO A 38 16.740 -0.431 8.353 1.00 0.00 C ATOM 0 HA PRO A 38 17.042 -3.479 7.536 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.415 -2.013 7.607 1.00 0.00 H new ATOM 0 HB3 PRO A 38 15.005 -3.237 8.714 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.905 -0.655 9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 38 16.200 -1.696 10.005 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.261 0.408 7.848 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.502 -0.014 9.011 1.00 0.00 H new ATOM 157 N GLY A 39 16.375 -4.049 5.356 1.00 0.00 N ATOM 158 CA GLY A 39 16.051 -4.438 4.008 1.00 0.00 C ATOM 159 C GLY A 39 16.950 -3.751 3.022 1.00 0.00 C ATOM 160 O GLY A 39 16.585 -3.559 1.853 1.00 0.00 O ATOM 0 H GLY A 39 16.861 -4.764 5.898 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.148 -5.519 3.904 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.012 -4.189 3.793 1.00 0.00 H new ATOM 164 N GLY A 40 18.109 -3.323 3.514 1.00 0.00 N ATOM 165 CA GLY A 40 19.105 -2.659 2.711 1.00 0.00 C ATOM 166 C GLY A 40 18.687 -1.280 2.295 1.00 0.00 C ATOM 167 O GLY A 40 19.394 -0.616 1.537 1.00 0.00 O ATOM 0 H GLY A 40 18.376 -3.433 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.037 -2.598 3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.307 -3.257 1.822 1.00 0.00 H new ATOM 171 N GLY A 41 17.547 -0.831 2.803 1.00 0.00 N ATOM 172 CA GLY A 41 16.974 0.410 2.330 1.00 0.00 C ATOM 173 C GLY A 41 16.455 0.252 0.911 1.00 0.00 C ATOM 174 O GLY A 41 16.167 1.227 0.226 1.00 0.00 O ATOM 0 H GLY A 41 17.012 -1.303 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.161 0.716 2.988 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.725 1.199 2.363 1.00 0.00 H new ATOM 178 N LEU A 42 16.346 -0.996 0.478 1.00 0.00 N ATOM 179 CA LEU A 42 15.921 -1.320 -0.845 1.00 0.00 C ATOM 180 C LEU A 42 14.446 -1.616 -0.875 1.00 0.00 C ATOM 181 O LEU A 42 13.752 -1.267 -1.830 1.00 0.00 O ATOM 182 CB LEU A 42 16.701 -2.529 -1.345 1.00 0.00 C ATOM 183 CG LEU A 42 18.221 -2.371 -1.450 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.859 -3.677 -1.883 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.580 -1.258 -2.425 1.00 0.00 C ATOM 0 H LEU A 42 16.557 -1.810 1.055 1.00 0.00 H new ATOM 0 HA LEU A 42 16.112 -0.465 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.491 -3.368 -0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.318 -2.798 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 42 18.606 -2.103 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.939 -3.549 -1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.632 -4.453 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.465 -3.970 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.664 -1.162 -2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.182 -1.496 -3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.151 -0.318 -2.078 1.00 0.00 H new ATOM 197 N HIS A 43 13.968 -2.222 0.183 1.00 0.00 N ATOM 198 CA HIS A 43 12.585 -2.633 0.267 1.00 0.00 C ATOM 199 C HIS A 43 11.847 -1.655 1.123 1.00 0.00 C ATOM 200 O HIS A 43 11.829 -1.779 2.355 1.00 0.00 O ATOM 201 CB HIS A 43 12.424 -4.043 0.861 1.00 0.00 C ATOM 202 CG HIS A 43 13.277 -5.104 0.226 1.00 0.00 C ATOM 203 ND1 HIS A 43 13.003 -5.666 -0.989 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.405 -5.706 0.665 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.916 -6.570 -1.275 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.778 -6.609 -0.286 1.00 0.00 N ATOM 0 H HIS A 43 14.523 -2.445 1.009 1.00 0.00 H new ATOM 0 HA HIS A 43 12.182 -2.658 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.656 -4.001 1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.379 -4.339 0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.916 -5.508 1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.950 -7.175 -2.169 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.595 -7.217 -0.237 1.00 0.00 H new ATOM 215 N ARG A 44 11.314 -0.651 0.507 1.00 0.00 N ATOM 216 CA ARG A 44 10.607 0.368 1.218 1.00 0.00 C ATOM 217 C ARG A 44 9.355 0.774 0.500 1.00 0.00 C ATOM 218 O ARG A 44 9.268 0.727 -0.721 1.00 0.00 O ATOM 219 CB ARG A 44 11.444 1.619 1.368 1.00 0.00 C ATOM 220 CG ARG A 44 12.770 1.448 2.083 1.00 0.00 C ATOM 221 CD ARG A 44 13.518 2.762 2.161 1.00 0.00 C ATOM 222 NE ARG A 44 13.895 3.272 0.836 1.00 0.00 N ATOM 223 CZ ARG A 44 14.431 4.475 0.605 1.00 0.00 C ATOM 224 NH1 ARG A 44 14.567 5.350 1.592 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.813 4.805 -0.622 1.00 0.00 N ATOM 0 H ARG A 44 11.355 -0.512 -0.503 1.00 0.00 H new ATOM 0 HA ARG A 44 10.371 -0.060 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.639 2.024 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.857 2.363 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.598 1.063 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.377 0.710 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.897 3.501 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.415 2.631 2.765 1.00 0.00 H new ATOM 0 HE ARG A 44 13.736 2.664 0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.262 5.107 2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 44 14.977 6.266 1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.698 4.141 -1.388 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.222 5.722 -0.799 1.00 0.00 H new ATOM 239 N CYS A 45 8.406 1.149 1.274 1.00 0.00 N ATOM 240 CA CYS A 45 7.205 1.768 0.795 1.00 0.00 C ATOM 241 C CYS A 45 7.424 3.241 0.940 1.00 0.00 C ATOM 242 O CYS A 45 7.591 3.722 2.061 1.00 0.00 O ATOM 243 CB CYS A 45 5.981 1.290 1.614 1.00 0.00 C ATOM 244 SG CYS A 45 4.411 2.237 1.384 1.00 0.00 S ATOM 0 H CYS A 45 8.433 1.036 2.287 1.00 0.00 H new ATOM 0 HA CYS A 45 6.996 1.505 -0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.789 0.247 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.245 1.320 2.671 1.00 0.00 H new ATOM 0 HG CYS A 45 3.497 1.450 0.899 1.00 0.00 H new ATOM 249 N LEU A 46 7.428 3.954 -0.158 1.00 0.00 N ATOM 250 CA LEU A 46 7.737 5.379 -0.154 1.00 0.00 C ATOM 251 C LEU A 46 6.681 6.151 0.599 1.00 0.00 C ATOM 252 O LEU A 46 6.976 7.137 1.271 1.00 0.00 O ATOM 253 CB LEU A 46 7.869 5.901 -1.579 1.00 0.00 C ATOM 254 CG LEU A 46 8.957 5.271 -2.430 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.968 5.877 -3.822 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.325 5.396 -1.772 1.00 0.00 C ATOM 0 H LEU A 46 7.219 3.574 -1.081 1.00 0.00 H new ATOM 0 HA LEU A 46 8.691 5.521 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.914 5.759 -2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.049 6.975 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 46 8.733 4.208 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.755 5.411 -4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.004 5.706 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.153 6.949 -3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.079 4.934 -2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.566 6.450 -1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.311 4.894 -0.805 1.00 0.00 H new ATOM 268 N ALA A 47 5.464 5.682 0.499 1.00 0.00 N ATOM 269 CA ALA A 47 4.344 6.277 1.197 1.00 0.00 C ATOM 270 C ALA A 47 4.513 6.153 2.710 1.00 0.00 C ATOM 271 O ALA A 47 4.073 7.016 3.460 1.00 0.00 O ATOM 272 CB ALA A 47 3.046 5.634 0.756 1.00 0.00 C ATOM 0 H ALA A 47 5.217 4.873 -0.071 1.00 0.00 H new ATOM 0 HA ALA A 47 4.313 7.337 0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.213 6.092 1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.914 5.779 -0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.075 4.567 0.977 1.00 0.00 H new ATOM 278 N CYS A 48 5.169 5.086 3.154 1.00 0.00 N ATOM 279 CA CYS A 48 5.387 4.884 4.579 1.00 0.00 C ATOM 280 C CYS A 48 6.728 5.368 5.059 1.00 0.00 C ATOM 281 O CYS A 48 6.883 5.648 6.239 1.00 0.00 O ATOM 282 CB CYS A 48 5.119 3.430 5.040 1.00 0.00 C ATOM 283 SG CYS A 48 3.452 3.009 5.000 1.00 0.00 S ATOM 0 H CYS A 48 5.554 4.356 2.555 1.00 0.00 H new ATOM 0 HA CYS A 48 4.637 5.515 5.057 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.677 2.744 4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.496 3.301 6.054 1.00 0.00 H new ATOM 0 HG CYS A 48 3.092 2.779 3.772 1.00 0.00 H new ATOM 288 N ALA A 49 7.701 5.457 4.146 1.00 0.00 N ATOM 289 CA ALA A 49 9.070 5.879 4.477 1.00 0.00 C ATOM 290 C ALA A 49 9.675 4.905 5.505 1.00 0.00 C ATOM 291 O ALA A 49 10.557 5.258 6.304 1.00 0.00 O ATOM 292 CB ALA A 49 9.076 7.322 4.995 1.00 0.00 C ATOM 0 H ALA A 49 7.564 5.240 3.159 1.00 0.00 H new ATOM 0 HA ALA A 49 9.686 5.854 3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.097 7.618 5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.677 7.986 4.228 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.458 7.390 5.891 1.00 0.00 H new ATOM 298 N ARG A 50 9.202 3.670 5.447 1.00 0.00 N ATOM 299 CA ARG A 50 9.632 2.628 6.342 1.00 0.00 C ATOM 300 C ARG A 50 10.424 1.599 5.589 1.00 0.00 C ATOM 301 O ARG A 50 10.230 1.410 4.381 1.00 0.00 O ATOM 302 CB ARG A 50 8.449 1.951 7.032 1.00 0.00 C ATOM 303 CG ARG A 50 7.626 2.855 7.922 1.00 0.00 C ATOM 304 CD ARG A 50 6.507 2.075 8.579 1.00 0.00 C ATOM 305 NE ARG A 50 5.643 2.913 9.410 1.00 0.00 N ATOM 306 CZ ARG A 50 4.474 2.508 9.939 1.00 0.00 C ATOM 307 NH1 ARG A 50 4.065 1.246 9.776 1.00 0.00 N ATOM 308 NH2 ARG A 50 3.729 3.359 10.640 1.00 0.00 N ATOM 0 H ARG A 50 8.503 3.369 4.768 1.00 0.00 H new ATOM 0 HA ARG A 50 10.254 3.090 7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.797 1.526 6.269 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.823 1.120 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.263 3.302 8.685 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.211 3.674 7.334 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.905 1.593 7.808 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.935 1.282 9.192 1.00 0.00 H new ATOM 0 HE ARG A 50 5.947 3.868 9.601 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.639 0.588 9.250 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.178 0.941 10.178 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.044 4.319 10.777 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.843 3.051 11.041 1.00 0.00 H new ATOM 322 N TYR A 51 11.268 0.928 6.302 1.00 0.00 N ATOM 323 CA TYR A 51 12.145 -0.039 5.781 1.00 0.00 C ATOM 324 C TYR A 51 11.638 -1.424 6.136 1.00 0.00 C ATOM 325 O TYR A 51 11.312 -1.701 7.306 1.00 0.00 O ATOM 326 CB TYR A 51 13.505 0.183 6.422 1.00 0.00 C ATOM 327 CG TYR A 51 14.178 1.506 6.094 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.779 2.700 6.693 1.00 0.00 C ATOM 329 CD2 TYR A 51 15.217 1.553 5.194 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.405 3.892 6.395 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.850 2.741 4.887 1.00 0.00 C ATOM 332 CZ TYR A 51 15.439 3.909 5.489 1.00 0.00 C ATOM 333 OH TYR A 51 16.069 5.096 5.189 1.00 0.00 O ATOM 0 H TYR A 51 11.360 1.054 7.310 1.00 0.00 H new ATOM 0 HA TYR A 51 12.212 0.044 4.696 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.393 0.111 7.504 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.167 -0.627 6.116 1.00 0.00 H new ATOM 0 HD1 TYR A 51 12.965 2.691 7.403 1.00 0.00 H new ATOM 0 HD2 TYR A 51 15.545 0.641 4.717 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.085 4.807 6.871 1.00 0.00 H new ATOM 0 HE2 TYR A 51 16.664 2.754 4.178 1.00 0.00 H new ATOM 0 HH TYR A 51 16.778 4.933 4.532 1.00 0.00 H new ATOM 343 N PHE A 52 11.543 -2.278 5.146 1.00 0.00 N ATOM 344 CA PHE A 52 11.086 -3.630 5.351 1.00 0.00 C ATOM 345 C PHE A 52 12.212 -4.590 5.084 1.00 0.00 C ATOM 346 O PHE A 52 12.993 -4.398 4.151 1.00 0.00 O ATOM 347 CB PHE A 52 9.900 -3.956 4.451 1.00 0.00 C ATOM 348 CG PHE A 52 8.705 -3.066 4.674 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.632 -1.815 4.086 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.662 -3.482 5.481 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.545 -0.997 4.295 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.569 -2.668 5.693 1.00 0.00 C ATOM 353 CZ PHE A 52 6.512 -1.421 5.099 1.00 0.00 C ATOM 0 H PHE A 52 11.779 -2.056 4.179 1.00 0.00 H new ATOM 0 HA PHE A 52 10.759 -3.727 6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.213 -3.875 3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.605 -4.992 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.440 -1.476 3.454 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.704 -4.454 5.950 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.503 -0.024 3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.758 -3.004 6.322 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.658 -0.781 5.266 1.00 0.00 H new ATOM 363 N ILE A 53 12.276 -5.621 5.885 1.00 0.00 N ATOM 364 CA ILE A 53 13.321 -6.603 5.815 1.00 0.00 C ATOM 365 C ILE A 53 13.303 -7.402 4.505 1.00 0.00 C ATOM 366 O ILE A 53 14.352 -7.663 3.913 1.00 0.00 O ATOM 367 CB ILE A 53 13.318 -7.577 7.043 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.029 -8.467 7.167 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.585 -6.822 8.338 1.00 0.00 C ATOM 370 CD1 ILE A 53 10.723 -7.735 7.460 1.00 0.00 C ATOM 0 H ILE A 53 11.590 -5.803 6.617 1.00 0.00 H new ATOM 0 HA ILE A 53 14.248 -6.030 5.842 1.00 0.00 H new ATOM 0 HB ILE A 53 14.134 -8.276 6.858 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.907 -9.023 6.237 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.195 -9.199 7.957 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.578 -7.521 9.175 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.558 -6.334 8.281 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.811 -6.070 8.487 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.908 -8.456 7.522 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.809 -7.202 8.407 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.518 -7.023 6.660 1.00 0.00 H new ATOM 382 N ASP A 54 12.119 -7.763 4.033 1.00 0.00 N ATOM 383 CA ASP A 54 12.023 -8.562 2.821 1.00 0.00 C ATOM 384 C ASP A 54 10.935 -8.014 1.919 1.00 0.00 C ATOM 385 O ASP A 54 9.945 -7.459 2.409 1.00 0.00 O ATOM 386 CB ASP A 54 11.768 -10.050 3.160 1.00 0.00 C ATOM 387 CG ASP A 54 11.655 -10.940 1.932 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.567 -11.040 1.358 1.00 0.00 O ATOM 389 OD2 ASP A 54 12.656 -11.536 1.517 1.00 0.00 O ATOM 0 H ASP A 54 11.226 -7.521 4.462 1.00 0.00 H new ATOM 0 HA ASP A 54 12.973 -8.503 2.289 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.579 -10.415 3.790 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.850 -10.130 3.743 1.00 0.00 H new ATOM 394 N SER A 55 11.121 -8.173 0.617 1.00 0.00 N ATOM 395 CA SER A 55 10.191 -7.678 -0.391 1.00 0.00 C ATOM 396 C SER A 55 8.786 -8.275 -0.217 1.00 0.00 C ATOM 397 O SER A 55 7.804 -7.588 -0.433 1.00 0.00 O ATOM 398 CB SER A 55 10.746 -7.960 -1.805 1.00 0.00 C ATOM 399 OG SER A 55 9.872 -7.510 -2.822 1.00 0.00 O ATOM 0 H SER A 55 11.930 -8.654 0.225 1.00 0.00 H new ATOM 0 HA SER A 55 10.093 -6.600 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.714 -7.471 -1.918 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.914 -9.031 -1.920 1.00 0.00 H new ATOM 0 HG SER A 55 10.262 -7.707 -3.699 1.00 0.00 H new ATOM 405 N THR A 56 8.698 -9.528 0.222 1.00 0.00 N ATOM 406 CA THR A 56 7.415 -10.193 0.398 1.00 0.00 C ATOM 407 C THR A 56 6.594 -9.466 1.465 1.00 0.00 C ATOM 408 O THR A 56 5.370 -9.331 1.358 1.00 0.00 O ATOM 409 CB THR A 56 7.621 -11.643 0.827 1.00 0.00 C ATOM 410 OG1 THR A 56 8.562 -12.279 -0.060 1.00 0.00 O ATOM 411 CG2 THR A 56 6.311 -12.405 0.795 1.00 0.00 C ATOM 0 H THR A 56 9.505 -10.103 0.463 1.00 0.00 H new ATOM 0 HA THR A 56 6.883 -10.173 -0.553 1.00 0.00 H new ATOM 0 HB THR A 56 8.006 -11.650 1.847 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.475 -12.060 0.221 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.482 -13.436 1.104 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.600 -11.935 1.475 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.907 -12.392 -0.217 1.00 0.00 H new ATOM 419 N ASN A 57 7.289 -8.968 2.472 1.00 0.00 N ATOM 420 CA ASN A 57 6.692 -8.229 3.541 1.00 0.00 C ATOM 421 C ASN A 57 6.180 -6.913 3.034 1.00 0.00 C ATOM 422 O ASN A 57 5.077 -6.493 3.356 1.00 0.00 O ATOM 423 CB ASN A 57 7.716 -8.033 4.656 1.00 0.00 C ATOM 424 CG ASN A 57 7.922 -9.260 5.516 1.00 0.00 C ATOM 425 OD1 ASN A 57 8.851 -10.099 5.143 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 7.239 -9.444 6.518 1.00 0.00 N flip ATOM 0 H ASN A 57 8.300 -9.074 2.560 1.00 0.00 H new ATOM 0 HA ASN A 57 5.844 -8.784 3.944 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.670 -7.746 4.214 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.396 -7.206 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.522 -8.766 6.778 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.388 -10.275 7.091 1.00 0.00 H new ATOM 433 N LEU A 58 6.974 -6.296 2.206 1.00 0.00 N ATOM 434 CA LEU A 58 6.643 -5.042 1.604 1.00 0.00 C ATOM 435 C LEU A 58 5.447 -5.199 0.634 1.00 0.00 C ATOM 436 O LEU A 58 4.504 -4.410 0.657 1.00 0.00 O ATOM 437 CB LEU A 58 7.920 -4.479 0.943 1.00 0.00 C ATOM 438 CG LEU A 58 7.826 -3.183 0.152 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.255 -3.399 -1.222 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.052 -2.145 0.928 1.00 0.00 C ATOM 0 H LEU A 58 7.885 -6.659 1.927 1.00 0.00 H new ATOM 0 HA LEU A 58 6.307 -4.321 2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.661 -4.333 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.311 -5.246 0.274 1.00 0.00 H new ATOM 0 HG LEU A 58 8.839 -2.808 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.207 -2.447 -1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.891 -4.089 -1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.252 -3.818 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.995 -1.224 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.045 -2.513 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.557 -1.947 1.874 1.00 0.00 H new ATOM 452 N LYS A 59 5.514 -6.197 -0.201 1.00 0.00 N ATOM 453 CA LYS A 59 4.401 -6.532 -1.127 1.00 0.00 C ATOM 454 C LYS A 59 3.099 -6.820 -0.354 1.00 0.00 C ATOM 455 O LYS A 59 2.028 -6.328 -0.728 1.00 0.00 O ATOM 456 CB LYS A 59 4.750 -7.743 -2.020 1.00 0.00 C ATOM 457 CG LYS A 59 5.939 -7.591 -3.005 1.00 0.00 C ATOM 458 CD LYS A 59 5.641 -6.748 -4.273 1.00 0.00 C ATOM 459 CE LYS A 59 5.414 -5.264 -4.015 1.00 0.00 C ATOM 460 NZ LYS A 59 5.199 -4.522 -5.275 1.00 0.00 N ATOM 0 H LYS A 59 6.323 -6.814 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 59 4.249 -5.662 -1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.960 -8.591 -1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.864 -7.999 -2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 59 6.775 -7.136 -2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.262 -8.584 -3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.472 -6.858 -4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.758 -7.156 -4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.550 -5.135 -3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.274 -4.849 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.048 -3.515 -5.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.034 -4.626 -5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.363 -4.902 -5.764 1.00 0.00 H new ATOM 474 N THR A 60 3.199 -7.588 0.731 1.00 0.00 N ATOM 475 CA THR A 60 2.050 -7.887 1.585 1.00 0.00 C ATOM 476 C THR A 60 1.510 -6.603 2.211 1.00 0.00 C ATOM 477 O THR A 60 0.292 -6.430 2.395 1.00 0.00 O ATOM 478 CB THR A 60 2.451 -8.887 2.680 1.00 0.00 C ATOM 479 OG1 THR A 60 2.885 -10.119 2.066 1.00 0.00 O ATOM 480 CG2 THR A 60 1.319 -9.161 3.668 1.00 0.00 C ATOM 0 H THR A 60 4.071 -8.017 1.041 1.00 0.00 H new ATOM 0 HA THR A 60 1.265 -8.334 0.975 1.00 0.00 H new ATOM 0 HB THR A 60 3.266 -8.443 3.251 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.749 -9.978 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.657 -9.874 4.420 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.028 -8.230 4.155 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.463 -9.574 3.135 1.00 0.00 H new ATOM 488 N HIS A 61 2.424 -5.704 2.480 1.00 0.00 N ATOM 489 CA HIS A 61 2.143 -4.415 3.045 1.00 0.00 C ATOM 490 C HIS A 61 1.181 -3.560 2.172 1.00 0.00 C ATOM 491 O HIS A 61 0.437 -2.742 2.703 1.00 0.00 O ATOM 492 CB HIS A 61 3.477 -3.677 3.384 1.00 0.00 C ATOM 493 CG HIS A 61 3.322 -2.238 3.711 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.850 -1.782 4.909 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.484 -1.145 2.936 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.718 -0.482 4.833 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.092 -0.089 3.674 1.00 0.00 N ATOM 0 H HIS A 61 3.417 -5.858 2.304 1.00 0.00 H new ATOM 0 HA HIS A 61 1.599 -4.572 3.976 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.950 -4.179 4.228 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.155 -3.772 2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.855 -1.122 1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.352 0.157 5.623 1.00 0.00 H new ATOM 0 HE2 HIS A 61 3.093 0.880 3.356 1.00 0.00 H new ATOM 505 N PHE A 62 1.174 -3.739 0.853 1.00 0.00 N ATOM 506 CA PHE A 62 0.246 -2.916 0.061 1.00 0.00 C ATOM 507 C PHE A 62 -1.019 -3.679 -0.240 1.00 0.00 C ATOM 508 O PHE A 62 -1.890 -3.188 -0.954 1.00 0.00 O ATOM 509 CB PHE A 62 0.814 -2.425 -1.260 1.00 0.00 C ATOM 510 CG PHE A 62 2.186 -1.903 -1.209 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.499 -0.796 -0.460 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.174 -2.540 -1.909 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.785 -0.329 -0.411 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.451 -2.096 -1.871 1.00 0.00 C ATOM 515 CZ PHE A 62 4.782 -0.991 -1.124 1.00 0.00 C ATOM 0 H PHE A 62 1.754 -4.397 0.332 1.00 0.00 H new ATOM 0 HA PHE A 62 0.052 -2.044 0.685 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.784 -3.247 -1.975 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.161 -1.642 -1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.724 -0.289 0.096 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.931 -3.410 -2.501 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.025 0.546 0.176 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.216 -2.613 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.803 -0.640 -1.090 1.00 0.00 H new ATOM 525 N ARG A 63 -1.146 -4.876 0.308 1.00 0.00 N ATOM 526 CA ARG A 63 -2.339 -5.664 0.063 1.00 0.00 C ATOM 527 C ARG A 63 -3.496 -5.180 0.927 1.00 0.00 C ATOM 528 O ARG A 63 -4.609 -5.712 0.871 1.00 0.00 O ATOM 529 CB ARG A 63 -2.092 -7.156 0.234 1.00 0.00 C ATOM 530 CG ARG A 63 -1.057 -7.720 -0.723 1.00 0.00 C ATOM 531 CD ARG A 63 -1.006 -9.228 -0.641 1.00 0.00 C ATOM 532 NE ARG A 63 -2.292 -9.819 -1.033 1.00 0.00 N ATOM 533 CZ ARG A 63 -2.633 -11.107 -0.892 1.00 0.00 C ATOM 534 NH1 ARG A 63 -1.783 -11.980 -0.364 1.00 0.00 N ATOM 535 NH2 ARG A 63 -3.830 -11.514 -1.274 1.00 0.00 N ATOM 0 H ARG A 63 -0.452 -5.315 0.913 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.616 -5.517 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.769 -7.346 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.032 -7.689 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.295 -7.416 -1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.076 -7.306 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.215 -9.605 -1.290 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.756 -9.532 0.375 1.00 0.00 H new ATOM 0 HE ARG A 63 -2.985 -9.196 -1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.859 -11.673 -0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.054 -12.958 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -4.491 -10.849 -1.675 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.093 -12.494 -1.168 1.00 0.00 H new ATOM 549 N SER A 64 -3.216 -4.184 1.728 1.00 0.00 N ATOM 550 CA SER A 64 -4.204 -3.513 2.489 1.00 0.00 C ATOM 551 C SER A 64 -4.730 -2.366 1.629 1.00 0.00 C ATOM 552 O SER A 64 -3.995 -1.397 1.332 1.00 0.00 O ATOM 553 CB SER A 64 -3.594 -2.975 3.796 1.00 0.00 C ATOM 554 OG SER A 64 -4.560 -2.311 4.598 1.00 0.00 O ATOM 0 H SER A 64 -2.273 -3.820 1.863 1.00 0.00 H new ATOM 0 HA SER A 64 -5.014 -4.190 2.761 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.159 -3.800 4.360 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.782 -2.287 3.561 1.00 0.00 H new ATOM 0 HG SER A 64 -4.135 -1.985 5.419 1.00 0.00 H new ATOM 560 N LYS A 65 -5.976 -2.478 1.194 1.00 0.00 N ATOM 561 CA LYS A 65 -6.569 -1.472 0.336 1.00 0.00 C ATOM 562 C LYS A 65 -6.729 -0.145 1.052 1.00 0.00 C ATOM 563 O LYS A 65 -6.707 0.900 0.427 1.00 0.00 O ATOM 564 CB LYS A 65 -7.891 -1.968 -0.347 1.00 0.00 C ATOM 565 CG LYS A 65 -9.024 -2.470 0.579 1.00 0.00 C ATOM 566 CD LYS A 65 -9.652 -1.361 1.415 1.00 0.00 C ATOM 567 CE LYS A 65 -10.731 -1.891 2.345 1.00 0.00 C ATOM 568 NZ LYS A 65 -11.869 -2.483 1.616 1.00 0.00 N ATOM 0 H LYS A 65 -6.594 -3.257 1.423 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.869 -1.296 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.286 -1.151 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.634 -2.775 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.798 -2.942 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.628 -3.237 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.878 -0.867 2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.081 -0.607 0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.298 -2.641 3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.092 -1.079 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.639 -2.689 2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.206 -1.813 0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.565 -3.364 1.155 1.00 0.00 H new ATOM 582 N ASP A 66 -6.835 -0.206 2.380 1.00 0.00 N ATOM 583 CA ASP A 66 -7.019 0.950 3.206 1.00 0.00 C ATOM 584 C ASP A 66 -5.836 1.871 3.129 1.00 0.00 C ATOM 585 O ASP A 66 -5.977 3.080 3.230 1.00 0.00 O ATOM 586 CB ASP A 66 -7.263 0.536 4.635 1.00 0.00 C ATOM 587 CG ASP A 66 -8.541 -0.226 4.808 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.627 0.414 4.882 1.00 0.00 O ATOM 589 OD2 ASP A 66 -8.495 -1.477 4.877 1.00 0.00 O ATOM 0 H ASP A 66 -6.793 -1.081 2.903 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.890 1.490 2.836 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.430 -0.078 4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.286 1.424 5.267 1.00 0.00 H new ATOM 594 N HIS A 67 -4.684 1.296 2.934 1.00 0.00 N ATOM 595 CA HIS A 67 -3.457 2.058 2.821 1.00 0.00 C ATOM 596 C HIS A 67 -3.477 2.887 1.597 1.00 0.00 C ATOM 597 O HIS A 67 -3.300 4.083 1.642 1.00 0.00 O ATOM 598 CB HIS A 67 -2.269 1.120 2.740 1.00 0.00 C ATOM 599 CG HIS A 67 -0.954 1.752 2.647 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.722 3.029 3.115 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.195 1.175 2.495 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.543 3.172 3.290 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.127 2.078 2.936 1.00 0.00 N ATOM 0 H HIS A 67 -4.561 0.287 2.848 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.373 2.697 3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.279 0.477 3.620 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.401 0.474 1.872 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -1.433 3.738 3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.381 0.186 2.102 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.033 4.057 3.669 1.00 0.00 H new ATOM 611 N LYS A 68 -3.685 2.242 0.522 1.00 0.00 N ATOM 612 CA LYS A 68 -3.629 2.856 -0.752 1.00 0.00 C ATOM 613 C LYS A 68 -4.807 3.834 -0.894 1.00 0.00 C ATOM 614 O LYS A 68 -4.722 4.846 -1.582 1.00 0.00 O ATOM 615 CB LYS A 68 -3.578 1.760 -1.785 1.00 0.00 C ATOM 616 CG LYS A 68 -2.439 0.732 -1.477 1.00 0.00 C ATOM 617 CD LYS A 68 -2.379 -0.373 -2.521 1.00 0.00 C ATOM 618 CE LYS A 68 -3.677 -1.170 -2.577 1.00 0.00 C ATOM 619 NZ LYS A 68 -3.607 -2.276 -3.554 1.00 0.00 N ATOM 0 H LYS A 68 -3.905 1.246 0.495 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.735 3.464 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.537 1.243 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.419 2.196 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.481 1.251 -1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.601 0.294 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.177 0.062 -3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.550 -1.043 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.898 -1.573 -1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.499 -0.505 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -4.510 -2.792 -3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.422 -1.891 -4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.839 -2.925 -3.289 1.00 0.00 H new