USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 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 -124:sc= -2.54! USER MOD Set 1.2: A 48 CYS SG : rot 139:sc= 0.248 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.0314 K(o=-2.4,f=-4.4) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.103 K(o=-2.4,f=-6) USER MOD Single : A 43 HIS : no HD1:sc= -1.64 X(o=-1.6,f=-1.7) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 56 THR OG1 : rot 100:sc= 1.19 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 82:sc= 1.28 USER MOD Single : A 64 SER OG : rot 98:sc= 0.0238 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.278 -2.671 8.032 1.00 0.00 N ATOM 144 CA PRO A 38 15.421 -3.785 7.632 1.00 0.00 C ATOM 145 C PRO A 38 15.499 -4.020 6.132 1.00 0.00 C ATOM 146 O PRO A 38 15.200 -3.114 5.332 1.00 0.00 O ATOM 147 CB PRO A 38 14.009 -3.334 8.033 1.00 0.00 C ATOM 148 CG PRO A 38 14.216 -2.210 8.986 1.00 0.00 C ATOM 149 CD PRO A 38 15.494 -1.552 8.576 1.00 0.00 C ATOM 0 HA PRO A 38 15.714 -4.724 8.102 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.436 -3.013 7.163 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.453 -4.148 8.498 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.385 -1.506 8.946 1.00 0.00 H new ATOM 0 HG3 PRO A 38 14.276 -2.574 10.012 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.327 -0.775 7.830 1.00 0.00 H new ATOM 0 HD3 PRO A 38 15.995 -1.080 9.421 1.00 0.00 H new ATOM 157 N GLY A 39 15.952 -5.212 5.750 1.00 0.00 N ATOM 158 CA GLY A 39 16.075 -5.552 4.348 1.00 0.00 C ATOM 159 C GLY A 39 17.105 -4.701 3.669 1.00 0.00 C ATOM 160 O GLY A 39 16.951 -4.330 2.496 1.00 0.00 O ATOM 0 H GLY A 39 16.237 -5.950 6.393 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.346 -6.603 4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.112 -5.424 3.855 1.00 0.00 H new ATOM 164 N GLY A 40 18.135 -4.335 4.430 1.00 0.00 N ATOM 165 CA GLY A 40 19.194 -3.488 3.936 1.00 0.00 C ATOM 166 C GLY A 40 18.731 -2.063 3.704 1.00 0.00 C ATOM 167 O GLY A 40 19.510 -1.215 3.279 1.00 0.00 O ATOM 0 H GLY A 40 18.249 -4.622 5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.019 -3.488 4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.579 -3.899 3.003 1.00 0.00 H new ATOM 171 N GLY A 41 17.467 -1.799 4.000 1.00 0.00 N ATOM 172 CA GLY A 41 16.887 -0.513 3.745 1.00 0.00 C ATOM 173 C GLY A 41 16.488 -0.367 2.287 1.00 0.00 C ATOM 174 O GLY A 41 16.078 0.702 1.846 1.00 0.00 O ATOM 0 H GLY A 41 16.828 -2.473 4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.012 -0.374 4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.599 0.269 4.009 1.00 0.00 H new ATOM 178 N LEU A 42 16.588 -1.455 1.544 1.00 0.00 N ATOM 179 CA LEU A 42 16.320 -1.437 0.132 1.00 0.00 C ATOM 180 C LEU A 42 14.842 -1.606 -0.152 1.00 0.00 C ATOM 181 O LEU A 42 14.328 -1.124 -1.158 1.00 0.00 O ATOM 182 CB LEU A 42 17.112 -2.544 -0.548 1.00 0.00 C ATOM 183 CG LEU A 42 18.637 -2.491 -0.393 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.280 -3.662 -1.108 1.00 0.00 C ATOM 185 CD2 LEU A 42 19.197 -1.177 -0.922 1.00 0.00 C ATOM 0 H LEU A 42 16.857 -2.369 1.909 1.00 0.00 H new ATOM 0 HA LEU A 42 16.626 -0.468 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.763 -3.501 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.877 -2.527 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 42 18.871 -2.555 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.362 -3.611 -0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.912 -4.595 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 42 19.029 -3.623 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 42 20.280 -1.167 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.951 -1.076 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.762 -0.346 -0.367 1.00 0.00 H new ATOM 197 N HIS A 43 14.158 -2.243 0.743 1.00 0.00 N ATOM 198 CA HIS A 43 12.770 -2.550 0.543 1.00 0.00 C ATOM 199 C HIS A 43 11.963 -1.591 1.339 1.00 0.00 C ATOM 200 O HIS A 43 11.795 -1.768 2.536 1.00 0.00 O ATOM 201 CB HIS A 43 12.426 -3.981 0.984 1.00 0.00 C ATOM 202 CG HIS A 43 13.293 -5.042 0.384 1.00 0.00 C ATOM 203 ND1 HIS A 43 13.103 -5.543 -0.867 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.367 -5.693 0.883 1.00 0.00 C ATOM 205 CE1 HIS A 43 14.007 -6.454 -1.120 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.787 -6.561 -0.073 1.00 0.00 N ATOM 0 H HIS A 43 14.540 -2.566 1.632 1.00 0.00 H new ATOM 0 HA HIS A 43 12.549 -2.471 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.500 -4.040 2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.388 -4.188 0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.808 -5.550 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 43 14.095 -7.021 -2.035 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.582 -7.195 0.011 1.00 0.00 H new ATOM 215 N ARG A 44 11.532 -0.548 0.722 1.00 0.00 N ATOM 216 CA ARG A 44 10.756 0.422 1.413 1.00 0.00 C ATOM 217 C ARG A 44 9.584 0.929 0.631 1.00 0.00 C ATOM 218 O ARG A 44 9.617 1.025 -0.599 1.00 0.00 O ATOM 219 CB ARG A 44 11.585 1.607 1.924 1.00 0.00 C ATOM 220 CG ARG A 44 12.277 2.522 0.891 1.00 0.00 C ATOM 221 CD ARG A 44 13.358 1.835 0.065 1.00 0.00 C ATOM 222 NE ARG A 44 14.024 2.794 -0.822 1.00 0.00 N ATOM 223 CZ ARG A 44 14.739 2.501 -1.917 1.00 0.00 C ATOM 224 NH1 ARG A 44 14.869 1.247 -2.336 1.00 0.00 N ATOM 225 NH2 ARG A 44 15.325 3.477 -2.586 1.00 0.00 N ATOM 0 H ARG A 44 11.704 -0.343 -0.262 1.00 0.00 H new ATOM 0 HA ARG A 44 10.369 -0.124 2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.931 2.231 2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.356 1.212 2.585 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.521 2.924 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.720 3.370 1.414 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.091 1.376 0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.916 1.033 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 44 13.934 3.781 -0.582 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.421 0.489 -1.822 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.417 1.043 -3.172 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.231 4.442 -2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.872 3.266 -3.421 1.00 0.00 H new ATOM 239 N CYS A 45 8.562 1.246 1.362 1.00 0.00 N ATOM 240 CA CYS A 45 7.374 1.874 0.829 1.00 0.00 C ATOM 241 C CYS A 45 7.523 3.354 1.032 1.00 0.00 C ATOM 242 O CYS A 45 7.617 3.806 2.167 1.00 0.00 O ATOM 243 CB CYS A 45 6.098 1.344 1.531 1.00 0.00 C ATOM 244 SG CYS A 45 4.558 2.299 1.206 1.00 0.00 S ATOM 0 H CYS A 45 8.520 1.076 2.367 1.00 0.00 H new ATOM 0 HA CYS A 45 7.266 1.642 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.936 0.312 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.276 1.330 2.606 1.00 0.00 H new ATOM 0 HG CYS A 45 4.041 2.687 2.334 1.00 0.00 H new ATOM 249 N LEU A 46 7.556 4.101 -0.047 1.00 0.00 N ATOM 250 CA LEU A 46 7.775 5.546 0.009 1.00 0.00 C ATOM 251 C LEU A 46 6.675 6.250 0.782 1.00 0.00 C ATOM 252 O LEU A 46 6.924 7.227 1.483 1.00 0.00 O ATOM 253 CB LEU A 46 7.887 6.121 -1.396 1.00 0.00 C ATOM 254 CG LEU A 46 9.039 5.614 -2.246 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.001 6.240 -3.632 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.383 5.875 -1.573 1.00 0.00 C ATOM 0 H LEU A 46 7.433 3.735 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 46 8.713 5.717 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.956 5.914 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.974 7.205 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 46 8.924 4.535 -2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.835 5.863 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.062 5.982 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.079 7.324 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.186 5.500 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.511 6.947 -1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.413 5.365 -0.610 1.00 0.00 H new ATOM 268 N ALA A 47 5.475 5.736 0.669 1.00 0.00 N ATOM 269 CA ALA A 47 4.327 6.289 1.369 1.00 0.00 C ATOM 270 C ALA A 47 4.427 6.079 2.884 1.00 0.00 C ATOM 271 O ALA A 47 3.732 6.738 3.660 1.00 0.00 O ATOM 272 CB ALA A 47 3.039 5.694 0.835 1.00 0.00 C ATOM 0 H ALA A 47 5.260 4.923 0.091 1.00 0.00 H new ATOM 0 HA ALA A 47 4.321 7.364 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.191 6.120 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.947 5.920 -0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.051 4.613 0.976 1.00 0.00 H new ATOM 278 N CYS A 48 5.279 5.162 3.306 1.00 0.00 N ATOM 279 CA CYS A 48 5.433 4.902 4.719 1.00 0.00 C ATOM 280 C CYS A 48 6.810 5.247 5.251 1.00 0.00 C ATOM 281 O CYS A 48 6.977 5.412 6.459 1.00 0.00 O ATOM 282 CB CYS A 48 5.014 3.468 5.067 1.00 0.00 C ATOM 283 SG CYS A 48 3.322 3.200 4.738 1.00 0.00 S ATOM 0 H CYS A 48 5.867 4.593 2.696 1.00 0.00 H new ATOM 0 HA CYS A 48 4.753 5.581 5.234 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.614 2.763 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.216 3.274 6.120 1.00 0.00 H new ATOM 0 HG CYS A 48 3.164 2.023 4.209 1.00 0.00 H new ATOM 288 N ALA A 49 7.790 5.363 4.343 1.00 0.00 N ATOM 289 CA ALA A 49 9.200 5.649 4.681 1.00 0.00 C ATOM 290 C ALA A 49 9.758 4.541 5.577 1.00 0.00 C ATOM 291 O ALA A 49 10.788 4.693 6.231 1.00 0.00 O ATOM 292 CB ALA A 49 9.341 7.025 5.346 1.00 0.00 C ATOM 0 H ALA A 49 7.628 5.260 3.341 1.00 0.00 H new ATOM 0 HA ALA A 49 9.781 5.674 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.389 7.209 5.584 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.983 7.797 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.752 7.048 6.263 1.00 0.00 H new ATOM 298 N ARG A 50 9.095 3.406 5.534 1.00 0.00 N ATOM 299 CA ARG A 50 9.420 2.291 6.362 1.00 0.00 C ATOM 300 C ARG A 50 10.110 1.270 5.538 1.00 0.00 C ATOM 301 O ARG A 50 9.765 1.061 4.369 1.00 0.00 O ATOM 302 CB ARG A 50 8.147 1.696 6.961 1.00 0.00 C ATOM 303 CG ARG A 50 8.352 0.530 7.930 1.00 0.00 C ATOM 304 CD ARG A 50 9.126 0.970 9.160 1.00 0.00 C ATOM 305 NE ARG A 50 8.435 2.048 9.877 1.00 0.00 N ATOM 306 CZ ARG A 50 9.006 2.838 10.800 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.303 2.702 11.092 1.00 0.00 N ATOM 308 NH2 ARG A 50 8.279 3.775 11.413 1.00 0.00 N ATOM 0 H ARG A 50 8.305 3.241 4.910 1.00 0.00 H new ATOM 0 HA ARG A 50 10.070 2.615 7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.608 2.487 7.482 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.507 1.359 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.384 0.128 8.230 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.889 -0.274 7.427 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.264 0.119 9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 50 10.119 1.308 8.864 1.00 0.00 H new ATOM 0 HE ARG A 50 7.452 2.208 9.659 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.862 1.996 10.613 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.734 3.304 11.794 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.293 3.889 11.180 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.710 4.377 12.115 1.00 0.00 H new ATOM 322 N TYR A 51 11.050 0.641 6.138 1.00 0.00 N ATOM 323 CA TYR A 51 11.860 -0.314 5.514 1.00 0.00 C ATOM 324 C TYR A 51 11.422 -1.685 5.973 1.00 0.00 C ATOM 325 O TYR A 51 11.064 -1.867 7.141 1.00 0.00 O ATOM 326 CB TYR A 51 13.293 -0.043 5.923 1.00 0.00 C ATOM 327 CG TYR A 51 13.790 1.347 5.556 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.283 1.617 4.294 1.00 0.00 C ATOM 329 CD2 TYR A 51 13.757 2.390 6.480 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.735 2.878 3.951 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.205 3.655 6.144 1.00 0.00 C ATOM 332 CZ TYR A 51 14.694 3.893 4.878 1.00 0.00 C ATOM 333 OH TYR A 51 15.143 5.154 4.537 1.00 0.00 O ATOM 0 H TYR A 51 11.279 0.790 7.121 1.00 0.00 H new ATOM 0 HA TYR A 51 11.778 -0.265 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.384 -0.177 7.001 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.940 -0.784 5.454 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.316 0.826 3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.376 2.208 7.474 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.119 3.065 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.172 4.453 6.871 1.00 0.00 H new ATOM 0 HH TYR A 51 15.044 5.755 5.305 1.00 0.00 H new ATOM 343 N PHE A 52 11.418 -2.623 5.075 1.00 0.00 N ATOM 344 CA PHE A 52 10.952 -3.955 5.363 1.00 0.00 C ATOM 345 C PHE A 52 12.061 -4.955 5.171 1.00 0.00 C ATOM 346 O PHE A 52 12.912 -4.788 4.292 1.00 0.00 O ATOM 347 CB PHE A 52 9.758 -4.304 4.473 1.00 0.00 C ATOM 348 CG PHE A 52 8.590 -3.368 4.646 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.541 -2.169 3.956 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.553 -3.683 5.500 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.484 -1.305 4.113 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.491 -2.820 5.660 1.00 0.00 C ATOM 353 CZ PHE A 52 6.460 -1.626 4.962 1.00 0.00 C ATOM 0 H PHE A 52 11.738 -2.490 4.116 1.00 0.00 H new ATOM 0 HA PHE A 52 10.632 -3.992 6.404 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.075 -4.289 3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.435 -5.321 4.694 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.346 -1.909 3.284 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.574 -4.614 6.048 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.462 -0.374 3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.683 -3.075 6.330 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.629 -0.948 5.087 1.00 0.00 H new ATOM 363 N ILE A 53 12.031 -5.997 5.981 1.00 0.00 N ATOM 364 CA ILE A 53 13.040 -7.037 6.013 1.00 0.00 C ATOM 365 C ILE A 53 13.197 -7.749 4.670 1.00 0.00 C ATOM 366 O ILE A 53 14.292 -8.174 4.304 1.00 0.00 O ATOM 367 CB ILE A 53 12.714 -8.072 7.111 1.00 0.00 C ATOM 368 CG1 ILE A 53 11.326 -8.713 6.873 1.00 0.00 C ATOM 369 CG2 ILE A 53 12.802 -7.430 8.494 1.00 0.00 C ATOM 370 CD1 ILE A 53 10.934 -9.766 7.884 1.00 0.00 C ATOM 0 H ILE A 53 11.280 -6.147 6.655 1.00 0.00 H new ATOM 0 HA ILE A 53 13.986 -6.544 6.236 1.00 0.00 H new ATOM 0 HB ILE A 53 13.455 -8.870 7.063 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.572 -7.926 6.878 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.313 -9.161 5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.569 -8.174 9.256 1.00 0.00 H new ATOM 0 HG22 ILE A 53 13.811 -7.049 8.655 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.089 -6.608 8.560 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.948 -10.158 7.637 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.662 -10.577 7.866 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.909 -9.323 8.880 1.00 0.00 H new ATOM 382 N ASP A 54 12.120 -7.857 3.942 1.00 0.00 N ATOM 383 CA ASP A 54 12.129 -8.539 2.679 1.00 0.00 C ATOM 384 C ASP A 54 11.070 -7.953 1.779 1.00 0.00 C ATOM 385 O ASP A 54 10.080 -7.383 2.269 1.00 0.00 O ATOM 386 CB ASP A 54 11.910 -10.050 2.887 1.00 0.00 C ATOM 387 CG ASP A 54 11.825 -10.821 1.594 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.852 -11.059 0.956 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.712 -11.162 1.186 1.00 0.00 O ATOM 0 H ASP A 54 11.212 -7.475 4.208 1.00 0.00 H new ATOM 0 HA ASP A 54 13.100 -8.406 2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.727 -10.450 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.992 -10.203 3.455 1.00 0.00 H new ATOM 394 N SER A 55 11.273 -8.075 0.480 1.00 0.00 N ATOM 395 CA SER A 55 10.355 -7.562 -0.525 1.00 0.00 C ATOM 396 C SER A 55 8.963 -8.165 -0.361 1.00 0.00 C ATOM 397 O SER A 55 7.968 -7.493 -0.621 1.00 0.00 O ATOM 398 CB SER A 55 10.915 -7.854 -1.927 1.00 0.00 C ATOM 399 OG SER A 55 10.025 -7.469 -2.951 1.00 0.00 O ATOM 0 H SER A 55 12.091 -8.539 0.086 1.00 0.00 H new ATOM 0 HA SER A 55 10.260 -6.484 -0.395 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.861 -7.328 -2.054 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.128 -8.919 -2.016 1.00 0.00 H new ATOM 0 HG SER A 55 10.423 -7.672 -3.823 1.00 0.00 H new ATOM 405 N THR A 56 8.890 -9.411 0.110 1.00 0.00 N ATOM 406 CA THR A 56 7.620 -10.070 0.285 1.00 0.00 C ATOM 407 C THR A 56 6.785 -9.336 1.345 1.00 0.00 C ATOM 408 O THR A 56 5.585 -9.151 1.180 1.00 0.00 O ATOM 409 CB THR A 56 7.805 -11.531 0.689 1.00 0.00 C ATOM 410 OG1 THR A 56 8.743 -12.157 -0.213 1.00 0.00 O ATOM 411 CG2 THR A 56 6.482 -12.280 0.631 1.00 0.00 C ATOM 0 H THR A 56 9.700 -9.973 0.373 1.00 0.00 H new ATOM 0 HA THR A 56 7.095 -10.045 -0.670 1.00 0.00 H new ATOM 0 HB THR A 56 8.181 -11.565 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.626 -12.200 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.639 -13.318 0.923 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.770 -11.815 1.313 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.088 -12.244 -0.385 1.00 0.00 H new ATOM 419 N ASN A 57 7.439 -8.877 2.412 1.00 0.00 N ATOM 420 CA ASN A 57 6.754 -8.129 3.453 1.00 0.00 C ATOM 421 C ASN A 57 6.285 -6.805 2.931 1.00 0.00 C ATOM 422 O ASN A 57 5.183 -6.355 3.251 1.00 0.00 O ATOM 423 CB ASN A 57 7.635 -7.926 4.681 1.00 0.00 C ATOM 424 CG ASN A 57 7.186 -8.735 5.874 1.00 0.00 C ATOM 425 OD1 ASN A 57 6.369 -8.282 6.674 1.00 0.00 O ATOM 426 ND2 ASN A 57 7.708 -9.919 6.011 1.00 0.00 N ATOM 0 H ASN A 57 8.437 -9.012 2.573 1.00 0.00 H new ATOM 0 HA ASN A 57 5.889 -8.719 3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.661 -8.196 4.433 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.639 -6.869 4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.442 -10.505 6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.383 -10.261 5.327 1.00 0.00 H new ATOM 433 N LEU A 58 7.111 -6.197 2.118 1.00 0.00 N ATOM 434 CA LEU A 58 6.812 -4.927 1.510 1.00 0.00 C ATOM 435 C LEU A 58 5.619 -5.035 0.553 1.00 0.00 C ATOM 436 O LEU A 58 4.670 -4.265 0.647 1.00 0.00 O ATOM 437 CB LEU A 58 8.094 -4.360 0.839 1.00 0.00 C ATOM 438 CG LEU A 58 7.987 -3.077 -0.002 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.445 -3.339 -1.385 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.175 -2.026 0.722 1.00 0.00 C ATOM 0 H LEU A 58 8.021 -6.576 1.857 1.00 0.00 H new ATOM 0 HA LEU A 58 6.504 -4.216 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.825 -4.178 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.504 -5.141 0.198 1.00 0.00 H new ATOM 0 HG LEU A 58 8.999 -2.694 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.389 -2.401 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 58 8.105 -4.031 -1.909 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.449 -3.775 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.113 -1.127 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.171 -2.407 0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.655 -1.785 1.670 1.00 0.00 H new ATOM 452 N LYS A 59 5.679 -5.971 -0.345 1.00 0.00 N ATOM 453 CA LYS A 59 4.586 -6.177 -1.309 1.00 0.00 C ATOM 454 C LYS A 59 3.273 -6.585 -0.609 1.00 0.00 C ATOM 455 O LYS A 59 2.180 -6.184 -1.026 1.00 0.00 O ATOM 456 CB LYS A 59 4.985 -7.161 -2.432 1.00 0.00 C ATOM 457 CG LYS A 59 5.336 -8.556 -1.973 1.00 0.00 C ATOM 458 CD LYS A 59 5.795 -9.443 -3.132 1.00 0.00 C ATOM 459 CE LYS A 59 7.024 -8.870 -3.843 1.00 0.00 C ATOM 460 NZ LYS A 59 7.541 -9.778 -4.890 1.00 0.00 N ATOM 0 H LYS A 59 6.463 -6.615 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 59 4.397 -5.218 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.162 -7.227 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.839 -6.747 -2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 59 6.125 -8.503 -1.223 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.469 -9.008 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.026 -10.440 -2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.981 -9.553 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.767 -7.911 -4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.809 -8.679 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 8.372 -9.348 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.812 -10.685 -4.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.803 -9.940 -5.604 1.00 0.00 H new ATOM 474 N THR A 60 3.386 -7.352 0.466 1.00 0.00 N ATOM 475 CA THR A 60 2.235 -7.735 1.267 1.00 0.00 C ATOM 476 C THR A 60 1.665 -6.507 1.990 1.00 0.00 C ATOM 477 O THR A 60 0.457 -6.388 2.221 1.00 0.00 O ATOM 478 CB THR A 60 2.628 -8.824 2.267 1.00 0.00 C ATOM 479 OG1 THR A 60 3.122 -9.959 1.544 1.00 0.00 O ATOM 480 CG2 THR A 60 1.464 -9.253 3.140 1.00 0.00 C ATOM 0 H THR A 60 4.273 -7.724 0.805 1.00 0.00 H new ATOM 0 HA THR A 60 1.462 -8.137 0.612 1.00 0.00 H new ATOM 0 HB THR A 60 3.395 -8.415 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.061 -9.811 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.794 -10.027 3.832 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.096 -8.395 3.703 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.664 -9.645 2.512 1.00 0.00 H new ATOM 488 N HIS A 61 2.545 -5.586 2.291 1.00 0.00 N ATOM 489 CA HIS A 61 2.209 -4.337 2.932 1.00 0.00 C ATOM 490 C HIS A 61 1.200 -3.497 2.109 1.00 0.00 C ATOM 491 O HIS A 61 0.408 -2.754 2.677 1.00 0.00 O ATOM 492 CB HIS A 61 3.511 -3.551 3.286 1.00 0.00 C ATOM 493 CG HIS A 61 3.315 -2.105 3.577 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.820 -1.623 4.755 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.485 -1.031 2.778 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.683 -0.325 4.647 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.081 0.044 3.476 1.00 0.00 N ATOM 0 H HIS A 61 3.541 -5.685 2.093 1.00 0.00 H new ATOM 0 HA HIS A 61 1.691 -4.562 3.865 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.976 -4.020 4.153 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.212 -3.647 2.457 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.595 -2.180 5.580 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.872 -1.035 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.299 0.331 5.414 1.00 0.00 H new ATOM 505 N PHE A 62 1.201 -3.628 0.788 1.00 0.00 N ATOM 506 CA PHE A 62 0.268 -2.821 0.001 1.00 0.00 C ATOM 507 C PHE A 62 -1.057 -3.550 -0.183 1.00 0.00 C ATOM 508 O PHE A 62 -1.955 -3.046 -0.836 1.00 0.00 O ATOM 509 CB PHE A 62 0.815 -2.432 -1.368 1.00 0.00 C ATOM 510 CG PHE A 62 2.214 -1.929 -1.366 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.557 -0.764 -0.704 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.192 -2.642 -2.015 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.863 -0.322 -0.695 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.488 -2.223 -2.010 1.00 0.00 C ATOM 515 CZ PHE A 62 4.844 -1.063 -1.355 1.00 0.00 C ATOM 0 H PHE A 62 1.806 -4.254 0.256 1.00 0.00 H new ATOM 0 HA PHE A 62 0.118 -1.904 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.758 -3.300 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.170 -1.665 -1.796 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.796 -0.196 -0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.929 -3.550 -2.538 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.125 0.591 -0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.241 -2.803 -2.522 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.872 -0.731 -1.353 1.00 0.00 H new ATOM 525 N ARG A 63 -1.183 -4.735 0.402 1.00 0.00 N ATOM 526 CA ARG A 63 -2.438 -5.490 0.298 1.00 0.00 C ATOM 527 C ARG A 63 -3.504 -4.877 1.202 1.00 0.00 C ATOM 528 O ARG A 63 -4.687 -5.222 1.129 1.00 0.00 O ATOM 529 CB ARG A 63 -2.231 -6.966 0.634 1.00 0.00 C ATOM 530 CG ARG A 63 -1.283 -7.696 -0.311 1.00 0.00 C ATOM 531 CD ARG A 63 -1.126 -9.158 0.086 1.00 0.00 C ATOM 532 NE ARG A 63 -2.412 -9.866 0.076 1.00 0.00 N ATOM 533 CZ ARG A 63 -2.635 -11.076 0.615 1.00 0.00 C ATOM 534 NH1 ARG A 63 -1.637 -11.777 1.155 1.00 0.00 N ATOM 535 NH2 ARG A 63 -3.857 -11.589 0.588 1.00 0.00 N ATOM 0 H ARG A 63 -0.450 -5.192 0.945 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.779 -5.431 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.845 -7.045 1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.198 -7.469 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.662 -7.632 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.309 -7.207 -0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.435 -9.649 -0.600 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.685 -9.219 1.081 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.199 -9.402 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.691 -11.395 1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.820 -12.695 1.561 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -4.621 -11.065 0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.034 -12.507 0.995 1.00 0.00 H new ATOM 549 N SER A 64 -3.072 -3.970 2.043 1.00 0.00 N ATOM 550 CA SER A 64 -3.937 -3.245 2.918 1.00 0.00 C ATOM 551 C SER A 64 -4.741 -2.230 2.092 1.00 0.00 C ATOM 552 O SER A 64 -4.161 -1.301 1.499 1.00 0.00 O ATOM 553 CB SER A 64 -3.071 -2.521 3.935 1.00 0.00 C ATOM 554 OG SER A 64 -2.169 -3.435 4.554 1.00 0.00 O ATOM 0 H SER A 64 -2.088 -3.716 2.134 1.00 0.00 H new ATOM 0 HA SER A 64 -4.630 -3.914 3.429 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.513 -1.723 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.701 -2.052 4.691 1.00 0.00 H new ATOM 0 HG SER A 64 -1.296 -3.382 4.112 1.00 0.00 H new ATOM 560 N LYS A 65 -6.061 -2.416 2.028 1.00 0.00 N ATOM 561 CA LYS A 65 -6.911 -1.522 1.245 1.00 0.00 C ATOM 562 C LYS A 65 -6.872 -0.095 1.770 1.00 0.00 C ATOM 563 O LYS A 65 -6.861 0.842 0.983 1.00 0.00 O ATOM 564 CB LYS A 65 -8.381 -2.014 1.074 1.00 0.00 C ATOM 565 CG LYS A 65 -9.229 -2.189 2.350 1.00 0.00 C ATOM 566 CD LYS A 65 -8.820 -3.395 3.186 1.00 0.00 C ATOM 567 CE LYS A 65 -9.738 -3.550 4.389 1.00 0.00 C ATOM 568 NZ LYS A 65 -9.449 -4.773 5.168 1.00 0.00 N ATOM 0 H LYS A 65 -6.558 -3.169 2.503 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.477 -1.536 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.897 -1.310 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.356 -2.971 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.146 -1.289 2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.278 -2.289 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.857 -4.297 2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.789 -3.279 3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.635 -2.678 5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.774 -3.575 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.101 -4.832 5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.573 -5.608 4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.469 -4.740 5.515 1.00 0.00 H new ATOM 582 N ASP A 66 -6.786 0.049 3.098 1.00 0.00 N ATOM 583 CA ASP A 66 -6.732 1.373 3.774 1.00 0.00 C ATOM 584 C ASP A 66 -5.624 2.218 3.234 1.00 0.00 C ATOM 585 O ASP A 66 -5.774 3.399 3.070 1.00 0.00 O ATOM 586 CB ASP A 66 -6.508 1.196 5.278 1.00 0.00 C ATOM 587 CG ASP A 66 -6.240 2.515 6.019 1.00 0.00 C ATOM 588 OD1 ASP A 66 -7.199 3.249 6.344 1.00 0.00 O ATOM 589 OD2 ASP A 66 -5.050 2.818 6.301 1.00 0.00 O ATOM 0 H ASP A 66 -6.751 -0.741 3.743 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.686 1.866 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.384 0.716 5.713 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.665 0.523 5.435 1.00 0.00 H new ATOM 594 N HIS A 67 -4.530 1.590 2.946 1.00 0.00 N ATOM 595 CA HIS A 67 -3.332 2.282 2.480 1.00 0.00 C ATOM 596 C HIS A 67 -3.545 2.901 1.169 1.00 0.00 C ATOM 597 O HIS A 67 -3.301 4.069 0.981 1.00 0.00 O ATOM 598 CB HIS A 67 -2.195 1.320 2.321 1.00 0.00 C ATOM 599 CG HIS A 67 -0.881 1.922 2.107 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.646 3.254 2.401 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.224 1.318 2.106 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.607 3.389 2.646 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.168 2.237 2.492 1.00 0.00 N ATOM 0 H HIS A 67 -4.423 0.578 3.022 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.105 3.043 3.227 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.146 0.693 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.414 0.662 1.480 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.395 0.282 1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.104 4.305 2.931 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.159 2.040 2.635 1.00 0.00 H new ATOM 611 N LYS A 68 -3.961 2.115 0.267 1.00 0.00 N ATOM 612 CA LYS A 68 -4.099 2.536 -1.056 1.00 0.00 C ATOM 613 C LYS A 68 -5.306 3.465 -1.187 1.00 0.00 C ATOM 614 O LYS A 68 -5.350 4.347 -2.034 1.00 0.00 O ATOM 615 CB LYS A 68 -4.034 1.339 -1.983 1.00 0.00 C ATOM 616 CG LYS A 68 -2.732 0.483 -1.720 1.00 0.00 C ATOM 617 CD LYS A 68 -2.529 -0.587 -2.799 1.00 0.00 C ATOM 618 CE LYS A 68 -3.699 -1.564 -2.885 1.00 0.00 C ATOM 619 NZ LYS A 68 -3.466 -2.611 -3.909 1.00 0.00 N ATOM 0 H LYS A 68 -4.220 1.142 0.431 1.00 0.00 H new ATOM 0 HA LYS A 68 -3.265 3.159 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.917 0.716 -1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -4.047 1.677 -3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.863 1.141 -1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.802 0.006 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.394 -0.102 -3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.613 -1.140 -2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.853 -2.033 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.612 -1.018 -3.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -4.282 -3.256 -3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.344 -2.165 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.609 -3.148 -3.667 1.00 0.00 H new