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 -126:sc= -2.89! USER MOD Set 1.2: A 48 CYS SG : rot 135:sc= 0.298 USER MOD Set 1.3: A 61 HIS : no HE2:sc= -0.628 K(o=-3.4,f=-4.5) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.151 K(o=-3.4,f=-6.8) USER MOD Single : A 43 HIS : no HD1:sc= -2.26! C(o=-2.3!,f=-2.5!) 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 100:sc= 1.25 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.251 F(o=-2.7!,f=-0.25) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 172:sc=-0.00695 (180deg=-0.0916) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.627 -2.977 7.448 1.00 0.00 N ATOM 144 CA PRO A 38 15.882 -4.158 6.987 1.00 0.00 C ATOM 145 C PRO A 38 15.874 -4.289 5.465 1.00 0.00 C ATOM 146 O PRO A 38 15.572 -3.324 4.746 1.00 0.00 O ATOM 147 CB PRO A 38 14.458 -3.908 7.491 1.00 0.00 C ATOM 148 CG PRO A 38 14.609 -2.961 8.620 1.00 0.00 C ATOM 149 CD PRO A 38 15.792 -2.105 8.291 1.00 0.00 C ATOM 0 HA PRO A 38 16.331 -5.080 7.357 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.830 -3.488 6.705 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.986 -4.836 7.815 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.712 -2.355 8.742 1.00 0.00 H new ATOM 0 HG3 PRO A 38 14.763 -3.495 9.558 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.497 -1.199 7.762 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.322 -1.790 9.190 1.00 0.00 H new ATOM 157 N GLY A 39 16.237 -5.476 4.978 1.00 0.00 N ATOM 158 CA GLY A 39 16.239 -5.735 3.549 1.00 0.00 C ATOM 159 C GLY A 39 17.342 -5.003 2.850 1.00 0.00 C ATOM 160 O GLY A 39 17.274 -4.763 1.641 1.00 0.00 O ATOM 0 H GLY A 39 16.531 -6.265 5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.346 -6.806 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.280 -5.437 3.125 1.00 0.00 H new ATOM 164 N GLY A 40 18.351 -4.627 3.615 1.00 0.00 N ATOM 165 CA GLY A 40 19.448 -3.861 3.091 1.00 0.00 C ATOM 166 C GLY A 40 19.001 -2.473 2.730 1.00 0.00 C ATOM 167 O GLY A 40 19.647 -1.794 1.936 1.00 0.00 O ATOM 0 H GLY A 40 18.426 -4.846 4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.248 -3.810 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.857 -4.357 2.211 1.00 0.00 H new ATOM 171 N GLY A 41 17.847 -2.078 3.287 1.00 0.00 N ATOM 172 CA GLY A 41 17.255 -0.789 3.026 1.00 0.00 C ATOM 173 C GLY A 41 16.660 -0.691 1.629 1.00 0.00 C ATOM 174 O GLY A 41 16.042 0.301 1.275 1.00 0.00 O ATOM 0 H GLY A 41 17.308 -2.657 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.476 -0.595 3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 41 18.011 -0.014 3.150 1.00 0.00 H new ATOM 178 N LEU A 42 16.806 -1.747 0.860 1.00 0.00 N ATOM 179 CA LEU A 42 16.422 -1.782 -0.535 1.00 0.00 C ATOM 180 C LEU A 42 14.929 -2.026 -0.740 1.00 0.00 C ATOM 181 O LEU A 42 14.456 -2.094 -1.867 1.00 0.00 O ATOM 182 CB LEU A 42 17.218 -2.870 -1.229 1.00 0.00 C ATOM 183 CG LEU A 42 18.743 -2.687 -1.267 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.413 -3.895 -1.890 1.00 0.00 C ATOM 185 CD2 LEU A 42 19.115 -1.431 -2.042 1.00 0.00 C ATOM 0 H LEU A 42 17.204 -2.625 1.194 1.00 0.00 H new ATOM 0 HA LEU A 42 16.637 -0.802 -0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 42 17.001 -3.818 -0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.859 -2.954 -2.255 1.00 0.00 H new ATOM 0 HG LEU A 42 19.094 -2.583 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.492 -3.744 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 42 19.180 -4.783 -1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 42 19.049 -4.028 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 42 20.199 -1.320 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.744 -1.511 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.668 -0.561 -1.561 1.00 0.00 H new ATOM 197 N HIS A 43 14.198 -2.155 0.327 1.00 0.00 N ATOM 198 CA HIS A 43 12.772 -2.415 0.234 1.00 0.00 C ATOM 199 C HIS A 43 12.049 -1.525 1.203 1.00 0.00 C ATOM 200 O HIS A 43 12.077 -1.763 2.408 1.00 0.00 O ATOM 201 CB HIS A 43 12.434 -3.882 0.555 1.00 0.00 C ATOM 202 CG HIS A 43 13.234 -4.896 -0.218 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.931 -5.275 -1.499 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.338 -5.607 0.126 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.798 -6.173 -1.912 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.663 -6.387 -0.946 1.00 0.00 N ATOM 0 H HIS A 43 14.557 -2.086 1.279 1.00 0.00 H new ATOM 0 HA HIS A 43 12.459 -2.213 -0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.590 -4.052 1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.375 -4.048 0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.861 -5.564 1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.799 -6.653 -2.880 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.451 -7.033 -0.990 1.00 0.00 H new ATOM 215 N ARG A 44 11.454 -0.483 0.697 1.00 0.00 N ATOM 216 CA ARG A 44 10.711 0.429 1.510 1.00 0.00 C ATOM 217 C ARG A 44 9.479 0.942 0.811 1.00 0.00 C ATOM 218 O ARG A 44 9.420 1.001 -0.419 1.00 0.00 O ATOM 219 CB ARG A 44 11.546 1.630 1.994 1.00 0.00 C ATOM 220 CG ARG A 44 12.188 2.530 0.914 1.00 0.00 C ATOM 221 CD ARG A 44 13.357 1.871 0.182 1.00 0.00 C ATOM 222 NE ARG A 44 13.877 2.735 -0.883 1.00 0.00 N ATOM 223 CZ ARG A 44 15.136 2.733 -1.359 1.00 0.00 C ATOM 224 NH1 ARG A 44 16.074 1.967 -0.816 1.00 0.00 N ATOM 225 NH2 ARG A 44 15.451 3.523 -2.364 1.00 0.00 N ATOM 0 H ARG A 44 11.472 -0.244 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 44 10.415 -0.156 2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.907 2.255 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.343 1.251 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.426 2.809 0.186 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.536 3.451 1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.153 1.647 0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.033 0.921 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 44 13.225 3.398 -1.301 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.846 1.366 -0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.023 1.979 -1.191 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.743 4.131 -2.776 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.403 3.527 -2.730 1.00 0.00 H new ATOM 239 N CYS A 45 8.504 1.282 1.601 1.00 0.00 N ATOM 240 CA CYS A 45 7.286 1.924 1.127 1.00 0.00 C ATOM 241 C CYS A 45 7.459 3.409 1.313 1.00 0.00 C ATOM 242 O CYS A 45 7.642 3.860 2.429 1.00 0.00 O ATOM 243 CB CYS A 45 6.033 1.409 1.893 1.00 0.00 C ATOM 244 SG CYS A 45 4.468 2.346 1.594 1.00 0.00 S ATOM 0 H CYS A 45 8.520 1.125 2.609 1.00 0.00 H new ATOM 0 HA CYS A 45 7.123 1.685 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.868 0.366 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.249 1.430 2.961 1.00 0.00 H new ATOM 0 HG CYS A 45 3.971 2.735 2.731 1.00 0.00 H new ATOM 249 N LEU A 46 7.408 4.159 0.244 1.00 0.00 N ATOM 250 CA LEU A 46 7.644 5.605 0.294 1.00 0.00 C ATOM 251 C LEU A 46 6.534 6.313 1.044 1.00 0.00 C ATOM 252 O LEU A 46 6.754 7.334 1.697 1.00 0.00 O ATOM 253 CB LEU A 46 7.774 6.165 -1.112 1.00 0.00 C ATOM 254 CG LEU A 46 8.896 5.591 -1.959 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.954 6.268 -3.313 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.237 5.676 -1.246 1.00 0.00 C ATOM 0 H LEU A 46 7.204 3.801 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 46 8.577 5.779 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.832 6.002 -1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.916 7.243 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 46 8.679 4.535 -2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.766 5.839 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.009 6.118 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.128 7.336 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.015 5.256 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.469 6.719 -1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.189 5.114 -0.313 1.00 0.00 H new ATOM 268 N ALA A 47 5.358 5.750 0.954 1.00 0.00 N ATOM 269 CA ALA A 47 4.184 6.248 1.655 1.00 0.00 C ATOM 270 C ALA A 47 4.310 6.045 3.176 1.00 0.00 C ATOM 271 O ALA A 47 3.552 6.627 3.958 1.00 0.00 O ATOM 272 CB ALA A 47 2.922 5.586 1.123 1.00 0.00 C ATOM 0 H ALA A 47 5.177 4.922 0.387 1.00 0.00 H new ATOM 0 HA ALA A 47 4.114 7.320 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.055 5.971 1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.817 5.804 0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.988 4.508 1.267 1.00 0.00 H new ATOM 278 N CYS A 48 5.238 5.185 3.589 1.00 0.00 N ATOM 279 CA CYS A 48 5.444 4.934 5.002 1.00 0.00 C ATOM 280 C CYS A 48 6.819 5.326 5.510 1.00 0.00 C ATOM 281 O CYS A 48 6.967 5.627 6.686 1.00 0.00 O ATOM 282 CB CYS A 48 5.052 3.504 5.398 1.00 0.00 C ATOM 283 SG CYS A 48 3.356 3.222 5.182 1.00 0.00 S ATOM 0 H CYS A 48 5.851 4.658 2.967 1.00 0.00 H new ATOM 0 HA CYS A 48 4.759 5.608 5.516 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.619 2.792 4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.321 3.328 6.440 1.00 0.00 H new ATOM 0 HG CYS A 48 3.178 2.075 4.596 1.00 0.00 H new ATOM 288 N ALA A 49 7.809 5.323 4.625 1.00 0.00 N ATOM 289 CA ALA A 49 9.207 5.671 4.943 1.00 0.00 C ATOM 290 C ALA A 49 9.875 4.618 5.848 1.00 0.00 C ATOM 291 O ALA A 49 10.957 4.849 6.402 1.00 0.00 O ATOM 292 CB ALA A 49 9.326 7.078 5.535 1.00 0.00 C ATOM 0 H ALA A 49 7.670 5.075 3.645 1.00 0.00 H new ATOM 0 HA ALA A 49 9.751 5.671 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.372 7.293 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.948 7.807 4.819 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.743 7.137 6.454 1.00 0.00 H new ATOM 298 N ARG A 50 9.244 3.461 5.966 1.00 0.00 N ATOM 299 CA ARG A 50 9.803 2.352 6.731 1.00 0.00 C ATOM 300 C ARG A 50 10.324 1.299 5.787 1.00 0.00 C ATOM 301 O ARG A 50 9.846 1.176 4.644 1.00 0.00 O ATOM 302 CB ARG A 50 8.803 1.721 7.735 1.00 0.00 C ATOM 303 CG ARG A 50 8.582 2.486 9.056 1.00 0.00 C ATOM 304 CD ARG A 50 8.000 3.871 8.877 1.00 0.00 C ATOM 305 NE ARG A 50 7.795 4.552 10.167 1.00 0.00 N ATOM 306 CZ ARG A 50 7.252 5.769 10.328 1.00 0.00 C ATOM 307 NH1 ARG A 50 6.859 6.477 9.275 1.00 0.00 N ATOM 308 NH2 ARG A 50 7.103 6.276 11.554 1.00 0.00 N ATOM 0 H ARG A 50 8.339 3.262 5.540 1.00 0.00 H new ATOM 0 HA ARG A 50 10.615 2.763 7.331 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.840 1.615 7.236 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.149 0.716 7.976 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.917 1.904 9.694 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.534 2.569 9.579 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.667 4.467 8.254 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.049 3.800 8.349 1.00 0.00 H new ATOM 0 HE ARG A 50 8.090 4.057 11.009 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.969 6.097 8.335 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.447 7.401 9.407 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.402 5.739 12.368 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.690 7.201 11.677 1.00 0.00 H new ATOM 322 N TYR A 51 11.285 0.549 6.256 1.00 0.00 N ATOM 323 CA TYR A 51 11.966 -0.424 5.489 1.00 0.00 C ATOM 324 C TYR A 51 11.507 -1.822 5.882 1.00 0.00 C ATOM 325 O TYR A 51 11.071 -2.050 7.014 1.00 0.00 O ATOM 326 CB TYR A 51 13.457 -0.270 5.748 1.00 0.00 C ATOM 327 CG TYR A 51 14.028 1.084 5.349 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.051 2.149 6.246 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.533 1.295 4.075 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.565 3.380 5.883 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.048 2.524 3.704 1.00 0.00 C ATOM 332 CZ TYR A 51 15.062 3.562 4.608 1.00 0.00 C ATOM 333 OH TYR A 51 15.574 4.793 4.236 1.00 0.00 O ATOM 0 H TYR A 51 11.617 0.612 7.219 1.00 0.00 H new ATOM 0 HA TYR A 51 11.751 -0.284 4.430 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.648 -0.433 6.809 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.990 -1.050 5.205 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.660 2.011 7.243 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.524 0.486 3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.578 4.194 6.592 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.438 2.669 2.707 1.00 0.00 H new ATOM 0 HH TYR A 51 15.883 4.752 3.307 1.00 0.00 H new ATOM 343 N PHE A 52 11.599 -2.741 4.946 1.00 0.00 N ATOM 344 CA PHE A 52 11.164 -4.108 5.152 1.00 0.00 C ATOM 345 C PHE A 52 12.271 -5.068 4.788 1.00 0.00 C ATOM 346 O PHE A 52 13.032 -4.825 3.848 1.00 0.00 O ATOM 347 CB PHE A 52 9.932 -4.415 4.301 1.00 0.00 C ATOM 348 CG PHE A 52 8.738 -3.545 4.593 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.654 -2.262 4.073 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.708 -4.010 5.383 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.568 -1.464 4.336 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.614 -3.214 5.647 1.00 0.00 C ATOM 353 CZ PHE A 52 6.548 -1.938 5.120 1.00 0.00 C ATOM 0 H PHE A 52 11.979 -2.562 4.016 1.00 0.00 H new ATOM 0 HA PHE A 52 10.909 -4.227 6.205 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.196 -4.306 3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.652 -5.457 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.454 -1.885 3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.759 -5.006 5.798 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.517 -0.466 3.927 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.810 -3.587 6.264 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.691 -1.313 5.326 1.00 0.00 H new ATOM 363 N ILE A 53 12.332 -6.168 5.516 1.00 0.00 N ATOM 364 CA ILE A 53 13.361 -7.175 5.365 1.00 0.00 C ATOM 365 C ILE A 53 13.355 -7.864 3.992 1.00 0.00 C ATOM 366 O ILE A 53 14.398 -8.293 3.506 1.00 0.00 O ATOM 367 CB ILE A 53 13.278 -8.225 6.488 1.00 0.00 C ATOM 368 CG1 ILE A 53 11.880 -8.866 6.548 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.666 -7.610 7.828 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.737 -9.943 7.598 1.00 0.00 C ATOM 0 H ILE A 53 11.652 -6.389 6.244 1.00 0.00 H new ATOM 0 HA ILE A 53 14.307 -6.639 5.439 1.00 0.00 H new ATOM 0 HB ILE A 53 13.990 -9.019 6.264 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.143 -8.086 6.741 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.646 -9.292 5.572 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.601 -8.368 8.609 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.687 -7.232 7.773 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.988 -6.789 8.062 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.723 -10.342 7.574 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.448 -10.745 7.396 1.00 0.00 H new ATOM 0 HD13 ILE A 53 11.937 -9.520 8.583 1.00 0.00 H new ATOM 382 N ASP A 54 12.200 -7.961 3.375 1.00 0.00 N ATOM 383 CA ASP A 54 12.100 -8.579 2.059 1.00 0.00 C ATOM 384 C ASP A 54 11.005 -7.886 1.282 1.00 0.00 C ATOM 385 O ASP A 54 10.083 -7.323 1.896 1.00 0.00 O ATOM 386 CB ASP A 54 11.830 -10.104 2.170 1.00 0.00 C ATOM 387 CG ASP A 54 11.733 -10.801 0.822 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.650 -10.827 0.240 1.00 0.00 O ATOM 389 OD2 ASP A 54 12.743 -11.311 0.330 1.00 0.00 O ATOM 0 H ASP A 54 11.316 -7.624 3.755 1.00 0.00 H new ATOM 0 HA ASP A 54 13.048 -8.465 1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.628 -10.565 2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.902 -10.262 2.720 1.00 0.00 H new ATOM 394 N SER A 55 11.094 -7.914 -0.038 1.00 0.00 N ATOM 395 CA SER A 55 10.120 -7.265 -0.902 1.00 0.00 C ATOM 396 C SER A 55 8.726 -7.855 -0.696 1.00 0.00 C ATOM 397 O SER A 55 7.740 -7.142 -0.798 1.00 0.00 O ATOM 398 CB SER A 55 10.558 -7.363 -2.382 1.00 0.00 C ATOM 399 OG SER A 55 9.631 -6.724 -3.255 1.00 0.00 O ATOM 0 H SER A 55 11.844 -8.388 -0.541 1.00 0.00 H new ATOM 0 HA SER A 55 10.073 -6.210 -0.633 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.541 -6.907 -2.500 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.657 -8.412 -2.662 1.00 0.00 H new ATOM 0 HG SER A 55 9.943 -6.806 -4.180 1.00 0.00 H new ATOM 405 N THR A 56 8.664 -9.138 -0.364 1.00 0.00 N ATOM 406 CA THR A 56 7.412 -9.815 -0.124 1.00 0.00 C ATOM 407 C THR A 56 6.684 -9.161 1.053 1.00 0.00 C ATOM 408 O THR A 56 5.495 -8.901 0.983 1.00 0.00 O ATOM 409 CB THR A 56 7.665 -11.291 0.179 1.00 0.00 C ATOM 410 OG1 THR A 56 8.510 -11.838 -0.851 1.00 0.00 O ATOM 411 CG2 THR A 56 6.365 -12.078 0.238 1.00 0.00 C ATOM 0 H THR A 56 9.486 -9.733 -0.255 1.00 0.00 H new ATOM 0 HA THR A 56 6.791 -9.737 -1.016 1.00 0.00 H new ATOM 0 HB THR A 56 8.148 -11.368 1.153 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.435 -11.875 -0.530 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.582 -13.124 0.455 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.728 -11.669 1.022 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.852 -12.006 -0.721 1.00 0.00 H new ATOM 419 N ASN A 57 7.434 -8.851 2.111 1.00 0.00 N ATOM 420 CA ASN A 57 6.914 -8.197 3.289 1.00 0.00 C ATOM 421 C ASN A 57 6.370 -6.837 2.937 1.00 0.00 C ATOM 422 O ASN A 57 5.265 -6.474 3.330 1.00 0.00 O ATOM 423 CB ASN A 57 8.021 -8.076 4.337 1.00 0.00 C ATOM 424 CG ASN A 57 8.353 -9.377 5.031 1.00 0.00 C ATOM 425 OD1 ASN A 57 9.286 -10.108 4.494 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 7.777 -9.708 6.062 1.00 0.00 N flip ATOM 0 H ASN A 57 8.432 -9.054 2.164 1.00 0.00 H new ATOM 0 HA ASN A 57 6.099 -8.793 3.699 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.921 -7.691 3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.721 -7.343 5.085 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.050 -9.110 6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.025 -10.581 6.527 1.00 0.00 H new ATOM 433 N LEU A 58 7.146 -6.107 2.167 1.00 0.00 N ATOM 434 CA LEU A 58 6.776 -4.794 1.692 1.00 0.00 C ATOM 435 C LEU A 58 5.496 -4.863 0.855 1.00 0.00 C ATOM 436 O LEU A 58 4.561 -4.098 1.061 1.00 0.00 O ATOM 437 CB LEU A 58 7.991 -4.186 0.924 1.00 0.00 C ATOM 438 CG LEU A 58 7.811 -2.877 0.142 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.159 -3.103 -1.197 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.054 -1.863 0.959 1.00 0.00 C ATOM 0 H LEU A 58 8.065 -6.414 1.849 1.00 0.00 H new ATOM 0 HA LEU A 58 6.543 -4.131 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.789 -4.027 1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.344 -4.941 0.221 1.00 0.00 H new ATOM 0 HG LEU A 58 8.805 -2.477 -0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.052 -2.150 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.777 -3.773 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.175 -3.550 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.939 -0.944 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.070 -2.259 1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.604 -1.650 1.876 1.00 0.00 H new ATOM 452 N LYS A 59 5.481 -5.763 -0.061 1.00 0.00 N ATOM 453 CA LYS A 59 4.329 -5.989 -0.919 1.00 0.00 C ATOM 454 C LYS A 59 3.089 -6.452 -0.101 1.00 0.00 C ATOM 455 O LYS A 59 1.967 -6.010 -0.370 1.00 0.00 O ATOM 456 CB LYS A 59 4.739 -6.947 -2.066 1.00 0.00 C ATOM 457 CG LYS A 59 3.696 -7.276 -3.140 1.00 0.00 C ATOM 458 CD LYS A 59 2.669 -8.285 -2.678 1.00 0.00 C ATOM 459 CE LYS A 59 1.746 -8.674 -3.815 1.00 0.00 C ATOM 460 NZ LYS A 59 0.846 -9.771 -3.426 1.00 0.00 N ATOM 0 H LYS A 59 6.269 -6.382 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 59 4.010 -5.055 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.607 -6.517 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.062 -7.886 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.188 -6.359 -3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.203 -7.661 -4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.172 -9.172 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.086 -7.867 -1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.157 -7.809 -4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.338 -8.976 -4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.228 -10.013 -4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.409 -10.604 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.264 -9.473 -2.617 1.00 0.00 H new ATOM 474 N THR A 60 3.302 -7.299 0.909 1.00 0.00 N ATOM 475 CA THR A 60 2.206 -7.759 1.776 1.00 0.00 C ATOM 476 C THR A 60 1.637 -6.567 2.566 1.00 0.00 C ATOM 477 O THR A 60 0.451 -6.498 2.867 1.00 0.00 O ATOM 478 CB THR A 60 2.679 -8.844 2.758 1.00 0.00 C ATOM 479 OG1 THR A 60 3.350 -9.887 2.038 1.00 0.00 O ATOM 480 CG2 THR A 60 1.504 -9.463 3.501 1.00 0.00 C ATOM 0 H THR A 60 4.217 -7.681 1.149 1.00 0.00 H new ATOM 0 HA THR A 60 1.434 -8.191 1.140 1.00 0.00 H new ATOM 0 HB THR A 60 3.351 -8.373 3.475 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.285 -9.633 1.890 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.869 -10.226 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.981 -8.690 4.063 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.819 -9.917 2.785 1.00 0.00 H new ATOM 488 N HIS A 61 2.509 -5.624 2.849 1.00 0.00 N ATOM 489 CA HIS A 61 2.172 -4.382 3.520 1.00 0.00 C ATOM 490 C HIS A 61 1.076 -3.595 2.774 1.00 0.00 C ATOM 491 O HIS A 61 0.308 -2.865 3.391 1.00 0.00 O ATOM 492 CB HIS A 61 3.467 -3.536 3.754 1.00 0.00 C ATOM 493 CG HIS A 61 3.255 -2.071 4.028 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.730 -1.576 5.188 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.446 -0.995 3.225 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.598 -0.275 5.068 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.024 0.088 3.912 1.00 0.00 N ATOM 0 H HIS A 61 3.499 -5.699 2.614 1.00 0.00 H new ATOM 0 HA HIS A 61 1.745 -4.621 4.494 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.013 -3.967 4.593 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.105 -3.633 2.875 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.482 -2.126 6.011 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.857 -1.003 2.226 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.195 0.385 5.822 1.00 0.00 H new ATOM 505 N PHE A 62 0.989 -3.753 1.463 1.00 0.00 N ATOM 506 CA PHE A 62 -0.017 -3.010 0.728 1.00 0.00 C ATOM 507 C PHE A 62 -1.307 -3.823 0.584 1.00 0.00 C ATOM 508 O PHE A 62 -2.230 -3.410 -0.136 1.00 0.00 O ATOM 509 CB PHE A 62 0.457 -2.585 -0.656 1.00 0.00 C ATOM 510 CG PHE A 62 1.841 -2.032 -0.721 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.197 -0.895 -0.024 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.790 -2.673 -1.474 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.490 -0.410 -0.083 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.070 -2.212 -1.539 1.00 0.00 C ATOM 515 CZ PHE A 62 4.440 -1.081 -0.849 1.00 0.00 C ATOM 0 H PHE A 62 1.581 -4.367 0.903 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.208 -2.110 1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.397 -3.446 -1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.233 -1.835 -1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.459 -0.380 0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.518 -3.560 -2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.762 0.483 0.461 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.800 -2.738 -2.137 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.456 -0.718 -0.901 1.00 0.00 H new ATOM 525 N ARG A 63 -1.384 -4.985 1.257 1.00 0.00 N ATOM 526 CA ARG A 63 -2.624 -5.781 1.242 1.00 0.00 C ATOM 527 C ARG A 63 -3.757 -5.027 1.906 1.00 0.00 C ATOM 528 O ARG A 63 -4.936 -5.271 1.624 1.00 0.00 O ATOM 529 CB ARG A 63 -2.463 -7.158 1.877 1.00 0.00 C ATOM 530 CG ARG A 63 -1.643 -8.178 1.082 1.00 0.00 C ATOM 531 CD ARG A 63 -2.275 -8.507 -0.283 1.00 0.00 C ATOM 532 NE ARG A 63 -2.078 -7.450 -1.300 1.00 0.00 N ATOM 533 CZ ARG A 63 -2.906 -7.206 -2.336 1.00 0.00 C ATOM 534 NH1 ARG A 63 -4.100 -7.782 -2.395 1.00 0.00 N ATOM 535 NH2 ARG A 63 -2.539 -6.362 -3.293 1.00 0.00 N ATOM 0 H ARG A 63 -0.623 -5.386 1.805 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.865 -5.945 0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.998 -7.032 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.456 -7.575 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.636 -7.790 0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.546 -9.094 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.851 -9.440 -0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -3.344 -8.674 -0.148 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.251 -6.860 -1.210 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -4.398 -8.415 -1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.720 -7.592 -3.182 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -1.632 -5.899 -3.244 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.165 -6.177 -4.077 1.00 0.00 H new ATOM 549 N SER A 64 -3.407 -4.124 2.781 1.00 0.00 N ATOM 550 CA SER A 64 -4.359 -3.253 3.374 1.00 0.00 C ATOM 551 C SER A 64 -4.772 -2.223 2.319 1.00 0.00 C ATOM 552 O SER A 64 -4.017 -1.285 2.019 1.00 0.00 O ATOM 553 CB SER A 64 -3.742 -2.581 4.595 1.00 0.00 C ATOM 554 OG SER A 64 -3.270 -3.565 5.504 1.00 0.00 O ATOM 0 H SER A 64 -2.448 -3.979 3.097 1.00 0.00 H new ATOM 0 HA SER A 64 -5.240 -3.800 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.920 -1.934 4.288 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.482 -1.947 5.084 1.00 0.00 H new ATOM 0 HG SER A 64 -2.873 -3.125 6.285 1.00 0.00 H new ATOM 560 N LYS A 65 -5.950 -2.423 1.723 1.00 0.00 N ATOM 561 CA LYS A 65 -6.417 -1.567 0.646 1.00 0.00 C ATOM 562 C LYS A 65 -6.622 -0.154 1.125 1.00 0.00 C ATOM 563 O LYS A 65 -6.504 0.771 0.355 1.00 0.00 O ATOM 564 CB LYS A 65 -7.681 -2.117 -0.040 1.00 0.00 C ATOM 565 CG LYS A 65 -8.914 -2.236 0.841 1.00 0.00 C ATOM 566 CD LYS A 65 -10.093 -2.765 0.039 1.00 0.00 C ATOM 567 CE LYS A 65 -11.354 -2.888 0.882 1.00 0.00 C ATOM 568 NZ LYS A 65 -11.829 -1.591 1.401 1.00 0.00 N ATOM 0 H LYS A 65 -6.594 -3.173 1.973 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.633 -1.557 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.922 -1.472 -0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.451 -3.102 -0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.707 -2.903 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.162 -1.262 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.285 -2.100 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.839 -3.740 -0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -12.142 -3.344 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.161 -3.559 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.758 -1.716 1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.151 -1.228 2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.912 -0.913 0.617 1.00 0.00 H new ATOM 582 N ASP A 66 -6.876 -0.013 2.426 1.00 0.00 N ATOM 583 CA ASP A 66 -7.058 1.290 3.089 1.00 0.00 C ATOM 584 C ASP A 66 -5.878 2.198 2.832 1.00 0.00 C ATOM 585 O ASP A 66 -6.025 3.396 2.668 1.00 0.00 O ATOM 586 CB ASP A 66 -7.179 1.075 4.593 1.00 0.00 C ATOM 587 CG ASP A 66 -7.269 2.370 5.382 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.375 2.926 5.513 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.233 2.828 5.908 1.00 0.00 O ATOM 0 H ASP A 66 -6.963 -0.806 3.061 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.959 1.754 2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.064 0.472 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.318 0.505 4.942 1.00 0.00 H new ATOM 594 N HIS A 67 -4.717 1.602 2.771 1.00 0.00 N ATOM 595 CA HIS A 67 -3.481 2.338 2.565 1.00 0.00 C ATOM 596 C HIS A 67 -3.436 2.926 1.222 1.00 0.00 C ATOM 597 O HIS A 67 -3.297 4.110 1.082 1.00 0.00 O ATOM 598 CB HIS A 67 -2.292 1.426 2.725 1.00 0.00 C ATOM 599 CG HIS A 67 -0.959 2.042 2.631 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.722 3.355 3.003 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.182 1.436 2.587 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.544 3.477 3.239 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.114 2.328 3.003 1.00 0.00 N ATOM 0 H HIS A 67 -4.593 0.594 2.862 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.447 3.132 3.311 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.370 0.935 3.695 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.359 0.646 1.966 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.359 0.416 2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.043 4.375 3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.109 2.131 3.114 1.00 0.00 H new ATOM 611 N LYS A 68 -3.565 2.109 0.244 1.00 0.00 N ATOM 612 CA LYS A 68 -3.458 2.570 -1.088 1.00 0.00 C ATOM 613 C LYS A 68 -4.667 3.421 -1.430 1.00 0.00 C ATOM 614 O LYS A 68 -4.580 4.348 -2.204 1.00 0.00 O ATOM 615 CB LYS A 68 -3.203 1.418 -2.037 1.00 0.00 C ATOM 616 CG LYS A 68 -1.929 0.606 -1.669 1.00 0.00 C ATOM 617 CD LYS A 68 -1.610 -0.433 -2.747 1.00 0.00 C ATOM 618 CE LYS A 68 -2.699 -1.490 -2.845 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.421 -2.483 -3.902 1.00 0.00 N ATOM 0 H LYS A 68 -3.746 1.110 0.342 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.589 3.219 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.066 0.752 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.102 1.804 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.083 1.283 -1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.075 0.108 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.497 0.064 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.657 -0.911 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.795 -2.000 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.655 -1.006 -3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.190 -3.183 -3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.355 -2.002 -4.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.522 -2.965 -3.698 1.00 0.00 H new