USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 CYS SG : rot -127:sc= -1.92! USER MOD Set 1.2: A 48 CYS SG : rot 140:sc= 0.138 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.336 K(o=-1.7,f=-4.2) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.228 K(o=-1.7,f=-5.2) USER MOD Single : A 43 HIS : no HD1:sc= -0.533 X(o=-0.53,f=-0.51) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= -0.342 USER MOD Single : A 56 THR OG1 : rot 90:sc= 1.04 USER MOD Single : A 57 ASN : amide:sc= 1.16 K(o=1.2,f=-0.38) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 66:sc= 1.27 USER MOD Single : A 64 SER OG : rot 180:sc= 0.00988 USER MOD Single : A 65 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0628) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.222 -2.295 7.094 1.00 0.00 N ATOM 144 CA PRO A 38 16.247 -3.345 6.787 1.00 0.00 C ATOM 145 C PRO A 38 16.042 -3.503 5.290 1.00 0.00 C ATOM 146 O PRO A 38 15.591 -2.572 4.604 1.00 0.00 O ATOM 147 CB PRO A 38 14.957 -2.884 7.479 1.00 0.00 C ATOM 148 CG PRO A 38 15.398 -1.859 8.474 1.00 0.00 C ATOM 149 CD PRO A 38 16.619 -1.208 7.888 1.00 0.00 C ATOM 0 HA PRO A 38 16.579 -4.323 7.135 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.254 -2.461 6.762 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.452 -3.717 7.968 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.612 -1.125 8.652 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.626 -2.321 9.435 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.361 -0.350 7.268 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.297 -0.849 8.663 1.00 0.00 H new ATOM 157 N GLY A 39 16.434 -4.666 4.774 1.00 0.00 N ATOM 158 CA GLY A 39 16.323 -4.939 3.354 1.00 0.00 C ATOM 159 C GLY A 39 17.267 -4.078 2.558 1.00 0.00 C ATOM 160 O GLY A 39 17.053 -3.843 1.367 1.00 0.00 O ATOM 0 H GLY A 39 16.830 -5.430 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.539 -5.991 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.299 -4.760 3.026 1.00 0.00 H new ATOM 164 N GLY A 40 18.302 -3.569 3.236 1.00 0.00 N ATOM 165 CA GLY A 40 19.256 -2.682 2.617 1.00 0.00 C ATOM 166 C GLY A 40 18.648 -1.339 2.311 1.00 0.00 C ATOM 167 O GLY A 40 19.263 -0.508 1.654 1.00 0.00 O ATOM 0 H GLY A 40 18.489 -3.766 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.114 -2.552 3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.628 -3.132 1.696 1.00 0.00 H new ATOM 171 N GLY A 41 17.428 -1.132 2.791 1.00 0.00 N ATOM 172 CA GLY A 41 16.705 0.071 2.488 1.00 0.00 C ATOM 173 C GLY A 41 16.123 0.045 1.077 1.00 0.00 C ATOM 174 O GLY A 41 15.500 1.007 0.632 1.00 0.00 O ATOM 0 H GLY A 41 16.929 -1.789 3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.900 0.202 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.369 0.929 2.591 1.00 0.00 H new ATOM 178 N LEU A 42 16.305 -1.083 0.393 1.00 0.00 N ATOM 179 CA LEU A 42 15.912 -1.244 -0.994 1.00 0.00 C ATOM 180 C LEU A 42 14.445 -1.631 -1.121 1.00 0.00 C ATOM 181 O LEU A 42 13.884 -1.660 -2.214 1.00 0.00 O ATOM 182 CB LEU A 42 16.776 -2.322 -1.630 1.00 0.00 C ATOM 183 CG LEU A 42 18.293 -2.084 -1.618 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.021 -3.250 -2.265 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.645 -0.778 -2.318 1.00 0.00 C ATOM 0 H LEU A 42 16.734 -1.916 0.796 1.00 0.00 H new ATOM 0 HA LEU A 42 16.051 -0.290 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.575 -3.264 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.459 -2.446 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 42 18.616 -2.008 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.095 -3.063 -2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.803 -4.165 -1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.689 -3.359 -3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.725 -0.633 -2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.305 -0.817 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.157 0.052 -1.807 1.00 0.00 H new ATOM 197 N HIS A 43 13.833 -1.936 -0.016 1.00 0.00 N ATOM 198 CA HIS A 43 12.447 -2.322 -0.013 1.00 0.00 C ATOM 199 C HIS A 43 11.734 -1.463 0.974 1.00 0.00 C ATOM 200 O HIS A 43 11.831 -1.691 2.173 1.00 0.00 O ATOM 201 CB HIS A 43 12.247 -3.796 0.378 1.00 0.00 C ATOM 202 CG HIS A 43 13.040 -4.794 -0.422 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.627 -5.276 -1.641 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.209 -5.436 -0.143 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.491 -6.170 -2.076 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.459 -6.283 -1.189 1.00 0.00 N ATOM 0 H HIS A 43 14.273 -1.926 0.904 1.00 0.00 H new ATOM 0 HA HIS A 43 12.055 -2.197 -1.022 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.506 -3.913 1.430 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.189 -4.039 0.282 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.822 -5.302 0.736 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.418 -6.718 -3.004 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.265 -6.902 -1.269 1.00 0.00 H new ATOM 215 N ARG A 44 11.079 -0.449 0.503 1.00 0.00 N ATOM 216 CA ARG A 44 10.387 0.444 1.377 1.00 0.00 C ATOM 217 C ARG A 44 9.131 0.983 0.782 1.00 0.00 C ATOM 218 O ARG A 44 8.983 1.087 -0.437 1.00 0.00 O ATOM 219 CB ARG A 44 11.271 1.605 1.785 1.00 0.00 C ATOM 220 CG ARG A 44 11.875 2.378 0.623 1.00 0.00 C ATOM 221 CD ARG A 44 12.682 3.556 1.112 1.00 0.00 C ATOM 222 NE ARG A 44 13.319 4.276 0.015 1.00 0.00 N ATOM 223 CZ ARG A 44 14.104 5.348 0.150 1.00 0.00 C ATOM 224 NH1 ARG A 44 14.326 5.879 1.347 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.649 5.893 -0.922 1.00 0.00 N ATOM 0 H ARG A 44 11.009 -0.218 -0.488 1.00 0.00 H new ATOM 0 HA ARG A 44 10.121 -0.149 2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.687 2.292 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.079 1.227 2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.511 1.717 0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.081 2.727 -0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.033 4.236 1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.445 3.209 1.809 1.00 0.00 H new ATOM 0 HE ARG A 44 13.151 3.933 -0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.895 5.468 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 44 14.927 6.698 1.438 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.469 5.495 -1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.250 6.712 -0.828 1.00 0.00 H new ATOM 239 N CYS A 45 8.226 1.281 1.650 1.00 0.00 N ATOM 240 CA CYS A 45 7.013 1.969 1.312 1.00 0.00 C ATOM 241 C CYS A 45 7.232 3.435 1.619 1.00 0.00 C ATOM 242 O CYS A 45 7.463 3.790 2.778 1.00 0.00 O ATOM 243 CB CYS A 45 5.822 1.404 2.107 1.00 0.00 C ATOM 244 SG CYS A 45 4.254 2.350 1.941 1.00 0.00 S ATOM 0 H CYS A 45 8.305 1.050 2.640 1.00 0.00 H new ATOM 0 HA CYS A 45 6.774 1.834 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.645 0.378 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.095 1.365 3.162 1.00 0.00 H new ATOM 0 HG CYS A 45 3.795 2.640 3.122 1.00 0.00 H new ATOM 249 N LEU A 46 7.165 4.275 0.608 1.00 0.00 N ATOM 250 CA LEU A 46 7.428 5.706 0.763 1.00 0.00 C ATOM 251 C LEU A 46 6.405 6.353 1.671 1.00 0.00 C ATOM 252 O LEU A 46 6.735 7.227 2.481 1.00 0.00 O ATOM 253 CB LEU A 46 7.432 6.396 -0.595 1.00 0.00 C ATOM 254 CG LEU A 46 8.492 5.942 -1.579 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.339 6.676 -2.897 1.00 0.00 C ATOM 256 CD2 LEU A 46 9.896 6.134 -1.013 1.00 0.00 C ATOM 0 H LEU A 46 6.928 3.995 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 46 8.411 5.818 1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.454 6.251 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.552 7.467 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 46 8.351 4.876 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.107 6.339 -3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.354 6.470 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.445 7.748 -2.731 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.632 5.799 -1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.058 7.189 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.002 5.552 -0.098 1.00 0.00 H new ATOM 268 N ALA A 47 5.177 5.894 1.560 1.00 0.00 N ATOM 269 CA ALA A 47 4.075 6.414 2.354 1.00 0.00 C ATOM 270 C ALA A 47 4.255 6.130 3.852 1.00 0.00 C ATOM 271 O ALA A 47 3.704 6.841 4.695 1.00 0.00 O ATOM 272 CB ALA A 47 2.754 5.847 1.860 1.00 0.00 C ATOM 0 H ALA A 47 4.910 5.149 0.917 1.00 0.00 H new ATOM 0 HA ALA A 47 4.068 7.497 2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.939 6.245 2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.604 6.128 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.770 4.760 1.944 1.00 0.00 H new ATOM 278 N CYS A 48 5.029 5.099 4.186 1.00 0.00 N ATOM 279 CA CYS A 48 5.234 4.746 5.586 1.00 0.00 C ATOM 280 C CYS A 48 6.632 5.040 6.069 1.00 0.00 C ATOM 281 O CYS A 48 6.889 5.042 7.278 1.00 0.00 O ATOM 282 CB CYS A 48 4.795 3.306 5.883 1.00 0.00 C ATOM 283 SG CYS A 48 3.103 3.088 5.531 1.00 0.00 S ATOM 0 H CYS A 48 5.517 4.503 3.517 1.00 0.00 H new ATOM 0 HA CYS A 48 4.583 5.399 6.167 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.387 2.611 5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.986 3.072 6.930 1.00 0.00 H new ATOM 0 HG CYS A 48 2.922 1.929 4.971 1.00 0.00 H new ATOM 288 N ALA A 49 7.535 5.277 5.111 1.00 0.00 N ATOM 289 CA ALA A 49 8.931 5.647 5.362 1.00 0.00 C ATOM 290 C ALA A 49 9.713 4.541 6.073 1.00 0.00 C ATOM 291 O ALA A 49 10.836 4.757 6.524 1.00 0.00 O ATOM 292 CB ALA A 49 9.014 6.959 6.136 1.00 0.00 C ATOM 0 H ALA A 49 7.310 5.215 4.118 1.00 0.00 H new ATOM 0 HA ALA A 49 9.401 5.787 4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.060 7.213 6.310 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.539 7.753 5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.503 6.850 7.092 1.00 0.00 H new ATOM 298 N ARG A 50 9.149 3.360 6.135 1.00 0.00 N ATOM 299 CA ARG A 50 9.809 2.281 6.805 1.00 0.00 C ATOM 300 C ARG A 50 10.351 1.307 5.805 1.00 0.00 C ATOM 301 O ARG A 50 9.839 1.210 4.677 1.00 0.00 O ATOM 302 CB ARG A 50 8.907 1.593 7.835 1.00 0.00 C ATOM 303 CG ARG A 50 8.358 2.549 8.880 1.00 0.00 C ATOM 304 CD ARG A 50 7.822 1.833 10.109 1.00 0.00 C ATOM 305 NE ARG A 50 6.885 0.747 9.808 1.00 0.00 N ATOM 306 CZ ARG A 50 5.684 0.604 10.365 1.00 0.00 C ATOM 307 NH1 ARG A 50 5.111 1.629 11.000 1.00 0.00 N ATOM 308 NH2 ARG A 50 5.026 -0.542 10.233 1.00 0.00 N ATOM 0 H ARG A 50 8.241 3.128 5.731 1.00 0.00 H new ATOM 0 HA ARG A 50 10.643 2.700 7.367 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.076 1.113 7.318 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.471 0.804 8.333 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.144 3.241 9.182 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.561 3.146 8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.661 1.428 10.675 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.325 2.560 10.752 1.00 0.00 H new ATOM 0 HE ARG A 50 7.174 0.050 9.122 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.593 2.526 11.060 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.191 1.515 11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.441 -1.310 9.706 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.106 -0.654 10.659 1.00 0.00 H new ATOM 322 N TYR A 51 11.370 0.597 6.199 1.00 0.00 N ATOM 323 CA TYR A 51 12.049 -0.302 5.358 1.00 0.00 C ATOM 324 C TYR A 51 11.665 -1.716 5.731 1.00 0.00 C ATOM 325 O TYR A 51 11.427 -2.013 6.902 1.00 0.00 O ATOM 326 CB TYR A 51 13.532 -0.114 5.567 1.00 0.00 C ATOM 327 CG TYR A 51 14.044 1.294 5.332 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.342 1.745 4.060 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.249 2.160 6.394 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.831 3.021 3.851 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.731 3.437 6.189 1.00 0.00 C ATOM 332 CZ TYR A 51 15.019 3.859 4.920 1.00 0.00 C ATOM 333 OH TYR A 51 15.509 5.129 4.714 1.00 0.00 O ATOM 0 H TYR A 51 11.749 0.641 7.145 1.00 0.00 H new ATOM 0 HA TYR A 51 11.789 -0.120 4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.779 -0.408 6.587 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.065 -0.793 4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.190 1.090 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.028 1.830 7.398 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.064 3.356 2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.880 4.101 7.028 1.00 0.00 H new ATOM 0 HH TYR A 51 15.583 5.595 5.573 1.00 0.00 H new ATOM 343 N PHE A 52 11.601 -2.569 4.753 1.00 0.00 N ATOM 344 CA PHE A 52 11.206 -3.941 4.944 1.00 0.00 C ATOM 345 C PHE A 52 12.325 -4.848 4.508 1.00 0.00 C ATOM 346 O PHE A 52 13.132 -4.470 3.647 1.00 0.00 O ATOM 347 CB PHE A 52 9.936 -4.236 4.140 1.00 0.00 C ATOM 348 CG PHE A 52 8.759 -3.383 4.539 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.622 -2.099 4.043 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.803 -3.860 5.411 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.558 -1.311 4.406 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.734 -3.074 5.778 1.00 0.00 C ATOM 353 CZ PHE A 52 6.614 -1.796 5.272 1.00 0.00 C ATOM 0 H PHE A 52 11.824 -2.333 3.786 1.00 0.00 H new ATOM 0 HA PHE A 52 10.996 -4.116 5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.143 -4.083 3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.672 -5.286 4.265 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.363 -1.711 3.360 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.894 -4.860 5.810 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.465 -0.311 4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.990 -3.457 6.461 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.776 -1.178 5.559 1.00 0.00 H new ATOM 363 N ILE A 53 12.376 -6.033 5.082 1.00 0.00 N ATOM 364 CA ILE A 53 13.428 -6.967 4.817 1.00 0.00 C ATOM 365 C ILE A 53 13.457 -7.433 3.360 1.00 0.00 C ATOM 366 O ILE A 53 14.532 -7.566 2.772 1.00 0.00 O ATOM 367 CB ILE A 53 13.384 -8.171 5.781 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.051 -8.933 5.681 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.640 -7.705 7.210 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.969 -10.151 6.574 1.00 0.00 C ATOM 0 H ILE A 53 11.680 -6.368 5.748 1.00 0.00 H new ATOM 0 HA ILE A 53 14.358 -6.427 4.995 1.00 0.00 H new ATOM 0 HB ILE A 53 14.172 -8.866 5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.237 -8.254 5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.898 -9.242 4.647 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.607 -8.561 7.883 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.621 -7.235 7.269 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.875 -6.985 7.501 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.999 -10.632 6.445 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.760 -10.852 6.307 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.088 -9.848 7.614 1.00 0.00 H new ATOM 382 N ASP A 54 12.298 -7.659 2.766 1.00 0.00 N ATOM 383 CA ASP A 54 12.269 -8.076 1.377 1.00 0.00 C ATOM 384 C ASP A 54 11.040 -7.493 0.707 1.00 0.00 C ATOM 385 O ASP A 54 10.227 -6.820 1.360 1.00 0.00 O ATOM 386 CB ASP A 54 12.280 -9.612 1.238 1.00 0.00 C ATOM 387 CG ASP A 54 10.916 -10.248 1.360 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.182 -9.951 2.301 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.545 -11.025 0.456 1.00 0.00 O ATOM 0 H ASP A 54 11.385 -7.564 3.212 1.00 0.00 H new ATOM 0 HA ASP A 54 13.169 -7.704 0.888 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.708 -9.876 0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.935 -10.031 2.002 1.00 0.00 H new ATOM 394 N SER A 55 10.899 -7.747 -0.572 1.00 0.00 N ATOM 395 CA SER A 55 9.806 -7.219 -1.343 1.00 0.00 C ATOM 396 C SER A 55 8.482 -7.887 -0.954 1.00 0.00 C ATOM 397 O SER A 55 7.445 -7.242 -0.972 1.00 0.00 O ATOM 398 CB SER A 55 10.115 -7.370 -2.848 1.00 0.00 C ATOM 399 OG SER A 55 9.073 -6.873 -3.661 1.00 0.00 O ATOM 0 H SER A 55 11.544 -8.329 -1.107 1.00 0.00 H new ATOM 0 HA SER A 55 9.692 -6.157 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.039 -6.841 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.283 -8.422 -3.079 1.00 0.00 H new ATOM 0 HG SER A 55 9.311 -6.987 -4.605 1.00 0.00 H new ATOM 405 N THR A 56 8.528 -9.159 -0.554 1.00 0.00 N ATOM 406 CA THR A 56 7.323 -9.888 -0.187 1.00 0.00 C ATOM 407 C THR A 56 6.679 -9.258 1.044 1.00 0.00 C ATOM 408 O THR A 56 5.473 -9.015 1.069 1.00 0.00 O ATOM 409 CB THR A 56 7.641 -11.346 0.111 1.00 0.00 C ATOM 410 OG1 THR A 56 8.431 -11.882 -0.960 1.00 0.00 O ATOM 411 CG2 THR A 56 6.370 -12.171 0.271 1.00 0.00 C ATOM 0 H THR A 56 9.388 -9.701 -0.478 1.00 0.00 H new ATOM 0 HA THR A 56 6.633 -9.838 -1.029 1.00 0.00 H new ATOM 0 HB THR A 56 8.193 -11.394 1.050 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.382 -11.749 -0.764 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.633 -13.207 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.778 -11.771 1.094 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.788 -12.125 -0.650 1.00 0.00 H new ATOM 419 N ASN A 57 7.494 -8.981 2.058 1.00 0.00 N ATOM 420 CA ASN A 57 7.037 -8.342 3.265 1.00 0.00 C ATOM 421 C ASN A 57 6.518 -6.953 2.992 1.00 0.00 C ATOM 422 O ASN A 57 5.488 -6.547 3.536 1.00 0.00 O ATOM 423 CB ASN A 57 8.142 -8.339 4.313 1.00 0.00 C ATOM 424 CG ASN A 57 8.260 -9.652 5.069 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.628 -9.841 6.110 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.051 -10.556 4.570 1.00 0.00 N ATOM 0 H ASN A 57 8.491 -9.198 2.055 1.00 0.00 H new ATOM 0 HA ASN A 57 6.200 -8.917 3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.093 -8.121 3.827 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.956 -7.534 5.024 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.162 -11.453 5.042 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.560 -10.368 3.706 1.00 0.00 H new ATOM 433 N LEU A 58 7.204 -6.246 2.127 1.00 0.00 N ATOM 434 CA LEU A 58 6.788 -4.930 1.716 1.00 0.00 C ATOM 435 C LEU A 58 5.431 -4.987 0.990 1.00 0.00 C ATOM 436 O LEU A 58 4.510 -4.248 1.318 1.00 0.00 O ATOM 437 CB LEU A 58 7.928 -4.262 0.891 1.00 0.00 C ATOM 438 CG LEU A 58 7.648 -2.939 0.172 1.00 0.00 C ATOM 439 CD1 LEU A 58 6.967 -3.161 -1.149 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.857 -1.995 1.056 1.00 0.00 C ATOM 0 H LEU A 58 8.067 -6.568 1.689 1.00 0.00 H new ATOM 0 HA LEU A 58 6.618 -4.295 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.769 -4.099 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.256 -4.981 0.140 1.00 0.00 H new ATOM 0 HG LEU A 58 8.608 -2.468 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.784 -2.200 -1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.604 -3.772 -1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.018 -3.672 -0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.672 -1.064 0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.905 -2.456 1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.424 -1.786 1.963 1.00 0.00 H new ATOM 452 N LYS A 59 5.325 -5.851 0.029 1.00 0.00 N ATOM 453 CA LYS A 59 4.055 -6.044 -0.688 1.00 0.00 C ATOM 454 C LYS A 59 2.926 -6.561 0.229 1.00 0.00 C ATOM 455 O LYS A 59 1.770 -6.175 0.064 1.00 0.00 O ATOM 456 CB LYS A 59 4.218 -6.900 -1.945 1.00 0.00 C ATOM 457 CG LYS A 59 5.111 -6.252 -2.988 1.00 0.00 C ATOM 458 CD LYS A 59 5.210 -7.077 -4.255 1.00 0.00 C ATOM 459 CE LYS A 59 6.108 -6.388 -5.268 1.00 0.00 C ATOM 460 NZ LYS A 59 6.216 -7.140 -6.534 1.00 0.00 N ATOM 0 H LYS A 59 6.089 -6.445 -0.294 1.00 0.00 H new ATOM 0 HA LYS A 59 3.746 -5.054 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.635 -7.868 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.237 -7.088 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.723 -5.263 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.108 -6.110 -2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.605 -8.066 -4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.217 -7.223 -4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.719 -5.391 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.102 -6.260 -4.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.839 -6.628 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.612 -8.083 -6.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.272 -7.240 -6.960 1.00 0.00 H new ATOM 474 N THR A 60 3.269 -7.402 1.208 1.00 0.00 N ATOM 475 CA THR A 60 2.299 -7.873 2.208 1.00 0.00 C ATOM 476 C THR A 60 1.752 -6.669 3.001 1.00 0.00 C ATOM 477 O THR A 60 0.605 -6.652 3.455 1.00 0.00 O ATOM 478 CB THR A 60 2.939 -8.897 3.172 1.00 0.00 C ATOM 479 OG1 THR A 60 3.427 -10.043 2.433 1.00 0.00 O ATOM 480 CG2 THR A 60 1.954 -9.366 4.240 1.00 0.00 C ATOM 0 H THR A 60 4.211 -7.773 1.332 1.00 0.00 H new ATOM 0 HA THR A 60 1.481 -8.371 1.687 1.00 0.00 H new ATOM 0 HB THR A 60 3.769 -8.397 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.163 -9.766 1.848 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.444 -10.085 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.618 -8.510 4.826 1.00 0.00 H new ATOM 0 HG23 THR A 60 1.096 -9.838 3.761 1.00 0.00 H new ATOM 488 N HIS A 61 2.588 -5.671 3.130 1.00 0.00 N ATOM 489 CA HIS A 61 2.249 -4.440 3.786 1.00 0.00 C ATOM 490 C HIS A 61 1.154 -3.649 3.034 1.00 0.00 C ATOM 491 O HIS A 61 0.386 -2.924 3.652 1.00 0.00 O ATOM 492 CB HIS A 61 3.524 -3.593 4.050 1.00 0.00 C ATOM 493 CG HIS A 61 3.255 -2.152 4.324 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.629 -1.697 5.449 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.440 -1.071 3.540 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.434 -0.417 5.328 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.913 -0.022 4.206 1.00 0.00 N ATOM 0 H HIS A 61 3.543 -5.695 2.773 1.00 0.00 H new ATOM 0 HA HIS A 61 1.813 -4.689 4.753 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.060 -4.019 4.898 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.183 -3.670 3.185 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.359 -2.266 6.251 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.916 -1.049 2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.946 0.213 6.057 1.00 0.00 H new ATOM 505 N PHE A 62 1.067 -3.791 1.721 1.00 0.00 N ATOM 506 CA PHE A 62 0.058 -3.029 0.990 1.00 0.00 C ATOM 507 C PHE A 62 -1.231 -3.831 0.881 1.00 0.00 C ATOM 508 O PHE A 62 -2.117 -3.493 0.115 1.00 0.00 O ATOM 509 CB PHE A 62 0.503 -2.632 -0.413 1.00 0.00 C ATOM 510 CG PHE A 62 1.847 -2.021 -0.521 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.179 -0.871 0.174 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.780 -2.598 -1.335 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.438 -0.324 0.056 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.022 -2.067 -1.466 1.00 0.00 C ATOM 515 CZ PHE A 62 4.374 -0.931 -0.774 1.00 0.00 C ATOM 0 H PHE A 62 1.656 -4.401 1.154 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.100 -2.114 1.561 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.478 -3.520 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.226 -1.931 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.447 -0.400 0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.525 -3.492 -1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.696 0.570 0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.740 -2.540 -2.119 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.366 -0.516 -0.874 1.00 0.00 H new ATOM 525 N ARG A 63 -1.342 -4.888 1.663 1.00 0.00 N ATOM 526 CA ARG A 63 -2.562 -5.683 1.674 1.00 0.00 C ATOM 527 C ARG A 63 -3.687 -4.988 2.444 1.00 0.00 C ATOM 528 O ARG A 63 -4.783 -5.537 2.605 1.00 0.00 O ATOM 529 CB ARG A 63 -2.309 -7.101 2.185 1.00 0.00 C ATOM 530 CG ARG A 63 -1.446 -7.980 1.261 1.00 0.00 C ATOM 531 CD ARG A 63 -2.155 -8.334 -0.061 1.00 0.00 C ATOM 532 NE ARG A 63 -2.418 -7.161 -0.908 1.00 0.00 N ATOM 533 CZ ARG A 63 -3.319 -7.102 -1.895 1.00 0.00 C ATOM 534 NH1 ARG A 63 -4.084 -8.160 -2.184 1.00 0.00 N ATOM 535 NH2 ARG A 63 -3.453 -5.978 -2.583 1.00 0.00 N ATOM 0 H ARG A 63 -0.611 -5.216 2.295 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.896 -5.773 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.825 -7.039 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.270 -7.593 2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.514 -7.460 1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.182 -8.899 1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.542 -9.045 -0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -3.098 -8.832 0.162 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.867 -6.322 -0.728 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -3.984 -9.023 -1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.768 -8.104 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.873 -5.170 -2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.137 -5.921 -3.338 1.00 0.00 H new ATOM 549 N SER A 64 -3.406 -3.799 2.914 1.00 0.00 N ATOM 550 CA SER A 64 -4.380 -2.962 3.521 1.00 0.00 C ATOM 551 C SER A 64 -4.997 -2.064 2.435 1.00 0.00 C ATOM 552 O SER A 64 -4.338 -1.151 1.899 1.00 0.00 O ATOM 553 CB SER A 64 -3.726 -2.154 4.655 1.00 0.00 C ATOM 554 OG SER A 64 -2.521 -1.527 4.212 1.00 0.00 O ATOM 0 H SER A 64 -2.473 -3.388 2.879 1.00 0.00 H new ATOM 0 HA SER A 64 -5.182 -3.549 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.423 -1.397 5.014 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.509 -2.812 5.496 1.00 0.00 H new ATOM 0 HG SER A 64 -2.126 -1.019 4.951 1.00 0.00 H new ATOM 560 N LYS A 65 -6.251 -2.344 2.100 1.00 0.00 N ATOM 561 CA LYS A 65 -6.962 -1.647 1.027 1.00 0.00 C ATOM 562 C LYS A 65 -7.044 -0.144 1.261 1.00 0.00 C ATOM 563 O LYS A 65 -6.920 0.647 0.319 1.00 0.00 O ATOM 564 CB LYS A 65 -8.351 -2.285 0.776 1.00 0.00 C ATOM 565 CG LYS A 65 -9.246 -2.409 2.015 1.00 0.00 C ATOM 566 CD LYS A 65 -10.534 -3.187 1.716 1.00 0.00 C ATOM 567 CE LYS A 65 -11.478 -2.455 0.766 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.034 -1.230 1.374 1.00 0.00 N ATOM 0 H LYS A 65 -6.807 -3.062 2.564 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.377 -1.771 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.875 -1.692 0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.205 -3.278 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.696 -2.910 2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.500 -1.414 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.274 -4.154 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.055 -3.386 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.943 -2.196 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -12.293 -3.120 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.746 -0.819 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.479 -1.465 2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.270 -0.542 1.530 1.00 0.00 H new ATOM 582 N ASP A 66 -7.185 0.234 2.521 1.00 0.00 N ATOM 583 CA ASP A 66 -7.270 1.607 2.948 1.00 0.00 C ATOM 584 C ASP A 66 -5.989 2.364 2.683 1.00 0.00 C ATOM 585 O ASP A 66 -6.000 3.580 2.487 1.00 0.00 O ATOM 586 CB ASP A 66 -7.606 1.674 4.425 1.00 0.00 C ATOM 587 CG ASP A 66 -9.012 1.255 4.739 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.256 0.051 4.962 1.00 0.00 O ATOM 589 OD2 ASP A 66 -9.898 2.127 4.779 1.00 0.00 O ATOM 0 H ASP A 66 -7.244 -0.431 3.292 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.062 2.079 2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.914 1.037 4.976 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.452 2.693 4.779 1.00 0.00 H new ATOM 594 N HIS A 67 -4.888 1.669 2.715 1.00 0.00 N ATOM 595 CA HIS A 67 -3.594 2.297 2.543 1.00 0.00 C ATOM 596 C HIS A 67 -3.399 2.721 1.141 1.00 0.00 C ATOM 597 O HIS A 67 -3.144 3.877 0.873 1.00 0.00 O ATOM 598 CB HIS A 67 -2.487 1.351 2.935 1.00 0.00 C ATOM 599 CG HIS A 67 -1.143 1.891 2.894 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.883 3.178 3.290 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.012 1.249 2.854 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.360 3.288 3.541 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.933 2.152 3.302 1.00 0.00 N ATOM 0 H HIS A 67 -4.853 0.660 2.859 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.563 3.174 3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.683 0.994 3.946 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.528 0.483 2.277 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.153 0.229 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.854 4.181 3.895 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.926 1.955 3.425 1.00 0.00 H new ATOM 611 N LYS A 68 -3.523 1.794 0.257 1.00 0.00 N ATOM 612 CA LYS A 68 -3.323 2.058 -1.131 1.00 0.00 C ATOM 613 C LYS A 68 -4.386 3.034 -1.630 1.00 0.00 C ATOM 614 O LYS A 68 -4.154 3.807 -2.557 1.00 0.00 O ATOM 615 CB LYS A 68 -3.314 0.774 -1.887 1.00 0.00 C ATOM 616 CG LYS A 68 -2.242 -0.228 -1.404 1.00 0.00 C ATOM 617 CD LYS A 68 -2.321 -1.510 -2.253 1.00 0.00 C ATOM 618 CE LYS A 68 -2.197 -1.233 -3.748 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.300 -2.463 -4.562 1.00 0.00 N ATOM 0 H LYS A 68 -3.767 0.827 0.473 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.355 2.533 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.296 0.308 -1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.149 0.987 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.250 0.216 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.398 -0.465 -0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.529 -2.193 -1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.268 -2.013 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.977 -0.534 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.241 -0.749 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.210 -2.221 -5.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.540 -3.121 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.223 -2.913 -4.396 1.00 0.00 H new