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 -128:sc= -2.65! USER MOD Set 1.2: A 48 CYS SG : rot 137:sc= 0.331 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.0426 K(o=-2.4,f=-4) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.121 K(o=-2.4,f=-5.3) USER MOD Single : A 43 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-2.7!) 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 84:sc= 1.32 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.341 F(o=-1.1,f=-0.34) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 88:sc= 1.29 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0172) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.737 -3.237 7.862 1.00 0.00 N ATOM 144 CA PRO A 38 15.629 -3.985 7.272 1.00 0.00 C ATOM 145 C PRO A 38 15.671 -3.977 5.746 1.00 0.00 C ATOM 146 O PRO A 38 15.393 -2.956 5.101 1.00 0.00 O ATOM 147 CB PRO A 38 14.369 -3.295 7.794 1.00 0.00 C ATOM 148 CG PRO A 38 14.819 -2.478 8.962 1.00 0.00 C ATOM 149 CD PRO A 38 16.270 -2.149 8.733 1.00 0.00 C ATOM 0 HA PRO A 38 15.671 -5.038 7.549 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.918 -2.667 7.026 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.616 -4.025 8.092 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.226 -1.568 9.048 1.00 0.00 H new ATOM 0 HG3 PRO A 38 14.691 -3.031 9.892 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.390 -1.175 8.258 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.827 -2.118 9.670 1.00 0.00 H new ATOM 157 N GLY A 39 16.108 -5.105 5.185 1.00 0.00 N ATOM 158 CA GLY A 39 16.197 -5.254 3.744 1.00 0.00 C ATOM 159 C GLY A 39 17.261 -4.382 3.162 1.00 0.00 C ATOM 160 O GLY A 39 17.222 -4.060 1.979 1.00 0.00 O ATOM 0 H GLY A 39 16.405 -5.926 5.713 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.405 -6.295 3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.236 -5.006 3.293 1.00 0.00 H new ATOM 164 N GLY A 40 18.201 -3.961 4.011 1.00 0.00 N ATOM 165 CA GLY A 40 19.239 -3.042 3.589 1.00 0.00 C ATOM 166 C GLY A 40 18.662 -1.676 3.303 1.00 0.00 C ATOM 167 O GLY A 40 19.320 -0.809 2.729 1.00 0.00 O ATOM 0 H GLY A 40 18.258 -4.245 4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.000 -2.965 4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.732 -3.428 2.697 1.00 0.00 H new ATOM 171 N GLY A 41 17.407 -1.487 3.711 1.00 0.00 N ATOM 172 CA GLY A 41 16.704 -0.272 3.424 1.00 0.00 C ATOM 173 C GLY A 41 16.309 -0.175 1.957 1.00 0.00 C ATOM 174 O GLY A 41 15.827 0.857 1.506 1.00 0.00 O ATOM 0 H GLY A 41 16.869 -2.172 4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.810 -0.215 4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.330 0.580 3.688 1.00 0.00 H new ATOM 178 N LEU A 42 16.496 -1.267 1.224 1.00 0.00 N ATOM 179 CA LEU A 42 16.262 -1.310 -0.202 1.00 0.00 C ATOM 180 C LEU A 42 14.804 -1.591 -0.524 1.00 0.00 C ATOM 181 O LEU A 42 14.350 -1.377 -1.647 1.00 0.00 O ATOM 182 CB LEU A 42 17.141 -2.392 -0.817 1.00 0.00 C ATOM 183 CG LEU A 42 18.654 -2.242 -0.599 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.396 -3.410 -1.211 1.00 0.00 C ATOM 185 CD2 LEU A 42 19.160 -0.933 -1.181 1.00 0.00 C ATOM 0 H LEU A 42 16.818 -2.153 1.614 1.00 0.00 H new ATOM 0 HA LEU A 42 16.511 -0.335 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.831 -3.356 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.951 -2.419 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 42 18.841 -2.233 0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.467 -3.287 -1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 42 19.062 -4.337 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 42 19.195 -3.448 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 42 20.234 -0.851 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.957 -0.908 -2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.653 -0.099 -0.696 1.00 0.00 H new ATOM 197 N HIS A 43 14.075 -2.057 0.454 1.00 0.00 N ATOM 198 CA HIS A 43 12.684 -2.395 0.272 1.00 0.00 C ATOM 199 C HIS A 43 11.898 -1.595 1.243 1.00 0.00 C ATOM 200 O HIS A 43 11.889 -1.896 2.432 1.00 0.00 O ATOM 201 CB HIS A 43 12.412 -3.887 0.524 1.00 0.00 C ATOM 202 CG HIS A 43 13.240 -4.831 -0.297 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.898 -5.201 -1.564 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.389 -5.499 -0.008 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.778 -6.054 -2.033 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.698 -6.252 -1.112 1.00 0.00 N ATOM 0 H HIS A 43 14.425 -2.214 1.399 1.00 0.00 H new ATOM 0 HA HIS A 43 12.403 -2.180 -0.759 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.585 -4.099 1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.359 -4.087 0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.950 -5.447 0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.752 -6.515 -3.009 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.508 -6.865 -1.204 1.00 0.00 H new ATOM 215 N ARG A 44 11.305 -0.547 0.781 1.00 0.00 N ATOM 216 CA ARG A 44 10.545 0.293 1.635 1.00 0.00 C ATOM 217 C ARG A 44 9.334 0.849 0.947 1.00 0.00 C ATOM 218 O ARG A 44 9.273 0.940 -0.275 1.00 0.00 O ATOM 219 CB ARG A 44 11.414 1.429 2.149 1.00 0.00 C ATOM 220 CG ARG A 44 11.954 2.362 1.082 1.00 0.00 C ATOM 221 CD ARG A 44 12.979 3.331 1.646 1.00 0.00 C ATOM 222 NE ARG A 44 12.497 4.072 2.829 1.00 0.00 N ATOM 223 CZ ARG A 44 12.993 5.261 3.231 1.00 0.00 C ATOM 224 NH1 ARG A 44 13.850 5.917 2.461 1.00 0.00 N ATOM 225 NH2 ARG A 44 12.623 5.785 4.396 1.00 0.00 N ATOM 0 H ARG A 44 11.334 -0.251 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 44 10.198 -0.315 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.834 2.015 2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.255 1.003 2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.409 1.776 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.131 2.922 0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.880 2.780 1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.260 4.043 0.870 1.00 0.00 H new ATOM 0 HE ARG A 44 11.742 3.659 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.135 5.523 1.564 1.00 0.00 H new ATOM 0 HH12 ARG A 44 14.225 6.816 2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.961 5.288 4.991 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.002 6.684 4.694 1.00 0.00 H new ATOM 239 N CYS A 45 8.382 1.199 1.735 1.00 0.00 N ATOM 240 CA CYS A 45 7.188 1.863 1.257 1.00 0.00 C ATOM 241 C CYS A 45 7.397 3.339 1.434 1.00 0.00 C ATOM 242 O CYS A 45 7.596 3.792 2.555 1.00 0.00 O ATOM 243 CB CYS A 45 5.928 1.385 2.026 1.00 0.00 C ATOM 244 SG CYS A 45 4.383 2.355 1.711 1.00 0.00 S ATOM 0 H CYS A 45 8.395 1.038 2.742 1.00 0.00 H new ATOM 0 HA CYS A 45 7.019 1.622 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.740 0.343 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.143 1.415 3.094 1.00 0.00 H new ATOM 0 HG CYS A 45 3.860 2.718 2.844 1.00 0.00 H new ATOM 249 N LEU A 46 7.369 4.081 0.350 1.00 0.00 N ATOM 250 CA LEU A 46 7.614 5.522 0.383 1.00 0.00 C ATOM 251 C LEU A 46 6.557 6.224 1.216 1.00 0.00 C ATOM 252 O LEU A 46 6.850 7.145 1.969 1.00 0.00 O ATOM 253 CB LEU A 46 7.633 6.097 -1.035 1.00 0.00 C ATOM 254 CG LEU A 46 8.691 5.539 -1.978 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.574 6.175 -3.354 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.098 5.722 -1.413 1.00 0.00 C ATOM 0 H LEU A 46 7.177 3.712 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 46 8.589 5.691 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.654 5.931 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.773 7.176 -0.964 1.00 0.00 H new ATOM 0 HG LEU A 46 8.514 4.468 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.339 5.762 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.588 5.966 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.711 7.253 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.827 5.312 -2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.295 6.784 -1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.178 5.201 -0.459 1.00 0.00 H new ATOM 268 N ALA A 47 5.337 5.742 1.109 1.00 0.00 N ATOM 269 CA ALA A 47 4.211 6.294 1.849 1.00 0.00 C ATOM 270 C ALA A 47 4.340 6.050 3.361 1.00 0.00 C ATOM 271 O ALA A 47 3.666 6.686 4.153 1.00 0.00 O ATOM 272 CB ALA A 47 2.899 5.726 1.324 1.00 0.00 C ATOM 0 H ALA A 47 5.093 4.956 0.507 1.00 0.00 H new ATOM 0 HA ALA A 47 4.216 7.373 1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.068 6.149 1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.789 5.980 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.900 4.642 1.438 1.00 0.00 H new ATOM 278 N CYS A 48 5.193 5.115 3.758 1.00 0.00 N ATOM 279 CA CYS A 48 5.366 4.836 5.173 1.00 0.00 C ATOM 280 C CYS A 48 6.765 5.144 5.677 1.00 0.00 C ATOM 281 O CYS A 48 6.986 5.226 6.886 1.00 0.00 O ATOM 282 CB CYS A 48 4.899 3.416 5.539 1.00 0.00 C ATOM 283 SG CYS A 48 3.195 3.211 5.256 1.00 0.00 S ATOM 0 H CYS A 48 5.765 4.548 3.132 1.00 0.00 H new ATOM 0 HA CYS A 48 4.712 5.528 5.703 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.457 2.686 4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.121 3.218 6.588 1.00 0.00 H new ATOM 0 HG CYS A 48 2.984 2.058 4.693 1.00 0.00 H new ATOM 288 N ALA A 49 7.697 5.315 4.742 1.00 0.00 N ATOM 289 CA ALA A 49 9.101 5.630 5.018 1.00 0.00 C ATOM 290 C ALA A 49 9.792 4.526 5.838 1.00 0.00 C ATOM 291 O ALA A 49 10.908 4.704 6.310 1.00 0.00 O ATOM 292 CB ALA A 49 9.236 6.996 5.700 1.00 0.00 C ATOM 0 H ALA A 49 7.494 5.237 3.746 1.00 0.00 H new ATOM 0 HA ALA A 49 9.614 5.680 4.057 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.288 7.204 5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.827 7.769 5.050 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.689 6.988 6.643 1.00 0.00 H new ATOM 298 N ARG A 50 9.159 3.376 5.926 1.00 0.00 N ATOM 299 CA ARG A 50 9.670 2.275 6.726 1.00 0.00 C ATOM 300 C ARG A 50 10.258 1.233 5.826 1.00 0.00 C ATOM 301 O ARG A 50 9.835 1.099 4.674 1.00 0.00 O ATOM 302 CB ARG A 50 8.561 1.657 7.577 1.00 0.00 C ATOM 303 CG ARG A 50 7.935 2.618 8.568 1.00 0.00 C ATOM 304 CD ARG A 50 6.847 1.947 9.367 1.00 0.00 C ATOM 305 NE ARG A 50 6.203 2.868 10.299 1.00 0.00 N ATOM 306 CZ ARG A 50 5.219 2.534 11.131 1.00 0.00 C ATOM 307 NH1 ARG A 50 4.732 1.292 11.125 1.00 0.00 N ATOM 308 NH2 ARG A 50 4.709 3.438 11.952 1.00 0.00 N ATOM 0 H ARG A 50 8.280 3.175 5.449 1.00 0.00 H new ATOM 0 HA ARG A 50 10.440 2.661 7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.783 1.273 6.918 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.967 0.804 8.121 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.702 3.000 9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.523 3.475 8.036 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.099 1.537 8.688 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.269 1.108 9.920 1.00 0.00 H new ATOM 0 HE ARG A 50 6.530 3.834 10.314 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.114 0.598 10.483 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.978 1.037 11.763 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.070 4.392 11.948 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.955 3.181 12.589 1.00 0.00 H new ATOM 322 N TYR A 51 11.212 0.498 6.343 1.00 0.00 N ATOM 323 CA TYR A 51 11.940 -0.457 5.597 1.00 0.00 C ATOM 324 C TYR A 51 11.458 -1.854 5.959 1.00 0.00 C ATOM 325 O TYR A 51 11.012 -2.091 7.091 1.00 0.00 O ATOM 326 CB TYR A 51 13.398 -0.359 6.000 1.00 0.00 C ATOM 327 CG TYR A 51 14.018 1.021 5.948 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.401 1.604 4.757 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.234 1.728 7.116 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.980 2.858 4.735 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.810 2.973 7.103 1.00 0.00 C ATOM 332 CZ TYR A 51 15.183 3.534 5.916 1.00 0.00 C ATOM 333 OH TYR A 51 15.768 4.775 5.907 1.00 0.00 O ATOM 0 H TYR A 51 11.499 0.561 7.320 1.00 0.00 H new ATOM 0 HA TYR A 51 11.806 -0.273 4.531 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.498 -0.741 7.016 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.977 -1.018 5.353 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.246 1.073 3.830 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.943 1.291 8.060 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.272 3.305 3.796 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.968 3.507 8.028 1.00 0.00 H new ATOM 0 HH TYR A 51 15.836 5.111 6.825 1.00 0.00 H new ATOM 343 N PHE A 52 11.548 -2.761 5.017 1.00 0.00 N ATOM 344 CA PHE A 52 11.155 -4.139 5.219 1.00 0.00 C ATOM 345 C PHE A 52 12.293 -5.032 4.772 1.00 0.00 C ATOM 346 O PHE A 52 13.003 -4.692 3.821 1.00 0.00 O ATOM 347 CB PHE A 52 9.898 -4.477 4.417 1.00 0.00 C ATOM 348 CG PHE A 52 8.703 -3.615 4.736 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.567 -2.362 4.160 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.719 -4.056 5.600 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.480 -1.569 4.436 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.624 -3.261 5.882 1.00 0.00 C ATOM 353 CZ PHE A 52 6.511 -2.014 5.293 1.00 0.00 C ATOM 0 H PHE A 52 11.899 -2.564 4.080 1.00 0.00 H new ATOM 0 HA PHE A 52 10.934 -4.295 6.275 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.124 -4.384 3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.637 -5.520 4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.328 -2.003 3.483 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.806 -5.030 6.059 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.390 -0.595 3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.860 -3.612 6.559 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.656 -1.391 5.510 1.00 0.00 H new ATOM 363 N ILE A 53 12.464 -6.166 5.437 1.00 0.00 N ATOM 364 CA ILE A 53 13.556 -7.071 5.161 1.00 0.00 C ATOM 365 C ILE A 53 13.547 -7.643 3.735 1.00 0.00 C ATOM 366 O ILE A 53 14.596 -7.795 3.117 1.00 0.00 O ATOM 367 CB ILE A 53 13.699 -8.217 6.207 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.498 -9.208 6.251 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.989 -7.652 7.588 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.188 -8.644 6.751 1.00 0.00 C ATOM 0 H ILE A 53 11.844 -6.479 6.184 1.00 0.00 H new ATOM 0 HA ILE A 53 14.438 -6.437 5.248 1.00 0.00 H new ATOM 0 HB ILE A 53 14.548 -8.812 5.871 1.00 0.00 H new ATOM 0 HG12 ILE A 53 12.341 -9.601 5.247 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.772 -10.052 6.884 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.085 -8.469 8.303 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.918 -7.083 7.561 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.172 -6.998 7.892 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.427 -9.424 6.737 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.314 -8.279 7.770 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.876 -7.822 6.107 1.00 0.00 H new ATOM 382 N ASP A 54 12.383 -7.930 3.211 1.00 0.00 N ATOM 383 CA ASP A 54 12.291 -8.480 1.867 1.00 0.00 C ATOM 384 C ASP A 54 11.114 -7.865 1.163 1.00 0.00 C ATOM 385 O ASP A 54 10.161 -7.419 1.827 1.00 0.00 O ATOM 386 CB ASP A 54 12.182 -10.021 1.910 1.00 0.00 C ATOM 387 CG ASP A 54 12.051 -10.659 0.534 1.00 0.00 C ATOM 388 OD1 ASP A 54 13.065 -10.933 -0.124 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.919 -10.891 0.094 1.00 0.00 O ATOM 0 H ASP A 54 11.489 -7.797 3.683 1.00 0.00 H new ATOM 0 HA ASP A 54 13.198 -8.239 1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.063 -10.426 2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.319 -10.300 2.515 1.00 0.00 H new ATOM 394 N SER A 55 11.159 -7.832 -0.157 1.00 0.00 N ATOM 395 CA SER A 55 10.121 -7.220 -0.953 1.00 0.00 C ATOM 396 C SER A 55 8.777 -7.912 -0.730 1.00 0.00 C ATOM 397 O SER A 55 7.753 -7.281 -0.819 1.00 0.00 O ATOM 398 CB SER A 55 10.515 -7.226 -2.445 1.00 0.00 C ATOM 399 OG SER A 55 9.571 -6.533 -3.241 1.00 0.00 O ATOM 0 H SER A 55 11.921 -8.232 -0.705 1.00 0.00 H new ATOM 0 HA SER A 55 10.010 -6.183 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.497 -6.767 -2.564 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.600 -8.255 -2.794 1.00 0.00 H new ATOM 0 HG SER A 55 9.854 -6.556 -4.179 1.00 0.00 H new ATOM 405 N THR A 56 8.798 -9.201 -0.395 1.00 0.00 N ATOM 406 CA THR A 56 7.575 -9.945 -0.131 1.00 0.00 C ATOM 407 C THR A 56 6.837 -9.344 1.080 1.00 0.00 C ATOM 408 O THR A 56 5.612 -9.223 1.084 1.00 0.00 O ATOM 409 CB THR A 56 7.899 -11.417 0.139 1.00 0.00 C ATOM 410 OG1 THR A 56 8.707 -11.919 -0.937 1.00 0.00 O ATOM 411 CG2 THR A 56 6.631 -12.256 0.258 1.00 0.00 C ATOM 0 H THR A 56 9.653 -9.750 -0.301 1.00 0.00 H new ATOM 0 HA THR A 56 6.932 -9.878 -1.008 1.00 0.00 H new ATOM 0 HB THR A 56 8.435 -11.486 1.085 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.648 -11.701 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.899 -13.295 0.450 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.022 -11.881 1.081 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.064 -12.193 -0.671 1.00 0.00 H new ATOM 419 N ASN A 57 7.604 -8.923 2.075 1.00 0.00 N ATOM 420 CA ASN A 57 7.077 -8.328 3.272 1.00 0.00 C ATOM 421 C ASN A 57 6.540 -6.946 2.992 1.00 0.00 C ATOM 422 O ASN A 57 5.498 -6.544 3.518 1.00 0.00 O ATOM 423 CB ASN A 57 8.160 -8.300 4.343 1.00 0.00 C ATOM 424 CG ASN A 57 8.413 -9.652 4.976 1.00 0.00 C ATOM 425 OD1 ASN A 57 9.346 -10.395 4.444 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 7.773 -10.019 5.959 1.00 0.00 N flip ATOM 0 H ASN A 57 8.622 -8.991 2.064 1.00 0.00 H new ATOM 0 HA ASN A 57 6.244 -8.929 3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.087 -7.934 3.902 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.874 -7.591 5.120 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.050 -9.416 6.351 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.965 -10.927 6.382 1.00 0.00 H new ATOM 433 N LEU A 58 7.236 -6.239 2.141 1.00 0.00 N ATOM 434 CA LEU A 58 6.828 -4.926 1.709 1.00 0.00 C ATOM 435 C LEU A 58 5.551 -5.022 0.859 1.00 0.00 C ATOM 436 O LEU A 58 4.594 -4.291 1.070 1.00 0.00 O ATOM 437 CB LEU A 58 8.027 -4.248 0.981 1.00 0.00 C ATOM 438 CG LEU A 58 7.802 -2.928 0.241 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.202 -3.147 -1.120 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.956 -1.986 1.071 1.00 0.00 C ATOM 0 H LEU A 58 8.110 -6.560 1.724 1.00 0.00 H new ATOM 0 HA LEU A 58 6.567 -4.293 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.808 -4.079 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.421 -4.965 0.261 1.00 0.00 H new ATOM 0 HG LEU A 58 8.776 -2.464 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.058 -2.186 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.872 -3.765 -1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.240 -3.650 -1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.808 -1.054 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.989 -2.446 1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.461 -1.779 2.014 1.00 0.00 H new ATOM 452 N LYS A 59 5.573 -5.913 -0.073 1.00 0.00 N ATOM 453 CA LYS A 59 4.426 -6.225 -0.940 1.00 0.00 C ATOM 454 C LYS A 59 3.181 -6.610 -0.111 1.00 0.00 C ATOM 455 O LYS A 59 2.074 -6.149 -0.392 1.00 0.00 O ATOM 456 CB LYS A 59 4.824 -7.363 -1.888 1.00 0.00 C ATOM 457 CG LYS A 59 3.759 -7.823 -2.857 1.00 0.00 C ATOM 458 CD LYS A 59 4.296 -8.950 -3.727 1.00 0.00 C ATOM 459 CE LYS A 59 3.259 -9.432 -4.713 1.00 0.00 C ATOM 460 NZ LYS A 59 3.781 -10.494 -5.599 1.00 0.00 N ATOM 0 H LYS A 59 6.399 -6.474 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 59 4.161 -5.339 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.695 -7.044 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.134 -8.218 -1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.880 -8.163 -2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.441 -6.989 -3.483 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.179 -8.606 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.612 -9.780 -3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.392 -9.808 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.917 -8.592 -5.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.035 -10.794 -6.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.593 -10.129 -6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.083 -11.307 -5.025 1.00 0.00 H new ATOM 474 N THR A 60 3.381 -7.434 0.918 1.00 0.00 N ATOM 475 CA THR A 60 2.295 -7.836 1.811 1.00 0.00 C ATOM 476 C THR A 60 1.723 -6.611 2.547 1.00 0.00 C ATOM 477 O THR A 60 0.535 -6.546 2.861 1.00 0.00 O ATOM 478 CB THR A 60 2.773 -8.897 2.811 1.00 0.00 C ATOM 479 OG1 THR A 60 3.300 -10.024 2.086 1.00 0.00 O ATOM 480 CG2 THR A 60 1.641 -9.375 3.721 1.00 0.00 C ATOM 0 H THR A 60 4.288 -7.837 1.154 1.00 0.00 H new ATOM 0 HA THR A 60 1.502 -8.277 1.207 1.00 0.00 H new ATOM 0 HB THR A 60 3.541 -8.445 3.438 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.253 -9.882 1.908 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.023 -10.125 4.413 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.245 -8.530 4.284 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.847 -9.811 3.115 1.00 0.00 H new ATOM 488 N HIS A 61 2.582 -5.634 2.774 1.00 0.00 N ATOM 489 CA HIS A 61 2.210 -4.391 3.420 1.00 0.00 C ATOM 490 C HIS A 61 1.145 -3.619 2.635 1.00 0.00 C ATOM 491 O HIS A 61 0.320 -2.933 3.233 1.00 0.00 O ATOM 492 CB HIS A 61 3.469 -3.522 3.718 1.00 0.00 C ATOM 493 CG HIS A 61 3.192 -2.079 4.022 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.590 -1.633 5.173 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.386 -0.984 3.261 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.426 -0.328 5.078 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.898 0.070 3.950 1.00 0.00 N ATOM 0 H HIS A 61 3.567 -5.683 2.512 1.00 0.00 H new ATOM 0 HA HIS A 61 1.750 -4.645 4.375 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.001 -3.959 4.563 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.138 -3.574 2.859 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.316 -2.213 5.966 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.845 -0.955 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.970 0.304 5.826 1.00 0.00 H new ATOM 505 N PHE A 62 1.127 -3.737 1.315 1.00 0.00 N ATOM 506 CA PHE A 62 0.134 -2.975 0.572 1.00 0.00 C ATOM 507 C PHE A 62 -1.139 -3.786 0.397 1.00 0.00 C ATOM 508 O PHE A 62 -2.009 -3.426 -0.372 1.00 0.00 O ATOM 509 CB PHE A 62 0.626 -2.520 -0.788 1.00 0.00 C ATOM 510 CG PHE A 62 1.991 -1.942 -0.807 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.294 -0.783 -0.121 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.976 -2.571 -1.513 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.571 -0.268 -0.145 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.240 -2.079 -1.544 1.00 0.00 C ATOM 515 CZ PHE A 62 4.559 -0.926 -0.867 1.00 0.00 C ATOM 0 H PHE A 62 1.753 -4.320 0.760 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.065 -2.082 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.600 -3.371 -1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.070 -1.778 -1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.523 -0.276 0.439 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.745 -3.476 -2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.802 0.640 0.393 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.003 -2.598 -2.106 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.566 -0.536 -0.896 1.00 0.00 H new ATOM 525 N ARG A 63 -1.260 -4.879 1.119 1.00 0.00 N ATOM 526 CA ARG A 63 -2.485 -5.660 1.082 1.00 0.00 C ATOM 527 C ARG A 63 -3.514 -5.090 2.050 1.00 0.00 C ATOM 528 O ARG A 63 -4.565 -5.682 2.315 1.00 0.00 O ATOM 529 CB ARG A 63 -2.213 -7.150 1.277 1.00 0.00 C ATOM 530 CG ARG A 63 -1.447 -7.730 0.102 1.00 0.00 C ATOM 531 CD ARG A 63 -1.165 -9.209 0.235 1.00 0.00 C ATOM 532 NE ARG A 63 -0.530 -9.727 -0.994 1.00 0.00 N ATOM 533 CZ ARG A 63 -0.162 -10.996 -1.208 1.00 0.00 C ATOM 534 NH1 ARG A 63 -0.250 -11.895 -0.239 1.00 0.00 N ATOM 535 NH2 ARG A 63 0.303 -11.358 -2.401 1.00 0.00 N ATOM 0 H ARG A 63 -0.535 -5.247 1.734 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.921 -5.579 0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.644 -7.301 2.195 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.157 -7.682 1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.015 -7.558 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.502 -7.197 -0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.513 -9.385 1.090 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.094 -9.747 0.426 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.357 -9.059 -1.745 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.601 -11.622 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.033 -12.860 -0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.378 -10.669 -3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.584 -12.324 -2.567 1.00 0.00 H new ATOM 549 N SER A 64 -3.194 -3.915 2.539 1.00 0.00 N ATOM 550 CA SER A 64 -4.056 -3.132 3.338 1.00 0.00 C ATOM 551 C SER A 64 -4.728 -2.113 2.398 1.00 0.00 C ATOM 552 O SER A 64 -4.068 -1.200 1.871 1.00 0.00 O ATOM 553 CB SER A 64 -3.233 -2.431 4.434 1.00 0.00 C ATOM 554 OG SER A 64 -4.053 -1.719 5.340 1.00 0.00 O ATOM 0 H SER A 64 -2.287 -3.477 2.375 1.00 0.00 H new ATOM 0 HA SER A 64 -4.816 -3.735 3.835 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.650 -3.173 4.979 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.524 -1.745 3.971 1.00 0.00 H new ATOM 0 HG SER A 64 -3.493 -1.290 6.020 1.00 0.00 H new ATOM 560 N LYS A 65 -6.020 -2.298 2.162 1.00 0.00 N ATOM 561 CA LYS A 65 -6.777 -1.486 1.214 1.00 0.00 C ATOM 562 C LYS A 65 -6.819 -0.018 1.554 1.00 0.00 C ATOM 563 O LYS A 65 -6.660 0.824 0.673 1.00 0.00 O ATOM 564 CB LYS A 65 -8.178 -1.997 1.061 1.00 0.00 C ATOM 565 CG LYS A 65 -8.312 -3.376 0.426 1.00 0.00 C ATOM 566 CD LYS A 65 -7.734 -3.418 -0.994 1.00 0.00 C ATOM 567 CE LYS A 65 -8.397 -2.401 -1.937 1.00 0.00 C ATOM 568 NZ LYS A 65 -9.856 -2.605 -2.064 1.00 0.00 N ATOM 0 H LYS A 65 -6.576 -3.018 2.624 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.236 -1.579 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.645 -2.023 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.742 -1.284 0.460 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.800 -4.111 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.364 -3.660 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -6.663 -3.222 -0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.859 -4.421 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.206 -1.393 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.937 -2.473 -2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.243 -1.925 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.044 -3.574 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.309 -2.460 -1.139 1.00 0.00 H new ATOM 582 N ASP A 66 -7.010 0.284 2.829 1.00 0.00 N ATOM 583 CA ASP A 66 -7.170 1.674 3.319 1.00 0.00 C ATOM 584 C ASP A 66 -5.979 2.535 2.942 1.00 0.00 C ATOM 585 O ASP A 66 -6.103 3.730 2.685 1.00 0.00 O ATOM 586 CB ASP A 66 -7.322 1.670 4.828 1.00 0.00 C ATOM 587 CG ASP A 66 -7.621 3.039 5.401 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.808 3.429 5.425 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.683 3.736 5.861 1.00 0.00 O ATOM 0 H ASP A 66 -7.061 -0.418 3.567 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.061 2.093 2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.123 0.985 5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.406 1.287 5.278 1.00 0.00 H new ATOM 594 N HIS A 67 -4.845 1.906 2.886 1.00 0.00 N ATOM 595 CA HIS A 67 -3.590 2.569 2.568 1.00 0.00 C ATOM 596 C HIS A 67 -3.597 3.043 1.167 1.00 0.00 C ATOM 597 O HIS A 67 -3.423 4.212 0.899 1.00 0.00 O ATOM 598 CB HIS A 67 -2.454 1.588 2.734 1.00 0.00 C ATOM 599 CG HIS A 67 -1.103 2.119 2.618 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.816 3.416 2.972 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.009 1.453 2.597 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.439 3.503 3.224 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.980 2.337 3.022 1.00 0.00 N ATOM 0 H HIS A 67 -4.750 0.905 3.060 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.465 3.419 3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.551 1.119 3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.574 0.801 1.990 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.147 0.422 2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.958 4.393 3.549 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.966 2.112 3.156 1.00 0.00 H new ATOM 611 N LYS A 68 -3.818 2.135 0.293 1.00 0.00 N ATOM 612 CA LYS A 68 -3.783 2.401 -1.096 1.00 0.00 C ATOM 613 C LYS A 68 -4.944 3.316 -1.461 1.00 0.00 C ATOM 614 O LYS A 68 -4.864 4.108 -2.405 1.00 0.00 O ATOM 615 CB LYS A 68 -3.784 1.094 -1.838 1.00 0.00 C ATOM 616 CG LYS A 68 -2.650 0.145 -1.368 1.00 0.00 C ATOM 617 CD LYS A 68 -2.664 -1.151 -2.165 1.00 0.00 C ATOM 618 CE LYS A 68 -2.471 -0.915 -3.651 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.453 -2.177 -4.414 1.00 0.00 N ATOM 0 H LYS A 68 -4.033 1.166 0.527 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.873 2.928 -1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.747 0.602 -1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.675 1.285 -2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.685 0.638 -1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.770 -0.074 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.876 -1.809 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.611 -1.666 -2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.273 -0.278 -4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.536 -0.379 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.319 -1.970 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.672 -2.775 -4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.355 -2.677 -4.280 1.00 0.00 H new