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= -1.74! USER MOD Set 1.2: A 48 CYS SG : rot 148:sc= -0.0712 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.13 K(o=-2,f=-4.1) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.333 K(o=-2,f=-5.1) USER MOD Single : A 43 HIS : no HD1:sc= -2.9! C(o=-2.9!,f=-3.1!) 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 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.288 X(o=0.29,f=-0.19) USER MOD Single : A 59 LYS NZ :NH3+ 172:sc=-0.00274 (180deg=-0.078) USER MOD Single : A 60 THR OG1 : rot 67:sc= 1.05 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.00808) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.793 -2.589 7.056 1.00 0.00 N ATOM 144 CA PRO A 38 15.967 -3.698 6.580 1.00 0.00 C ATOM 145 C PRO A 38 15.808 -3.684 5.062 1.00 0.00 C ATOM 146 O PRO A 38 15.360 -2.682 4.473 1.00 0.00 O ATOM 147 CB PRO A 38 14.614 -3.466 7.266 1.00 0.00 C ATOM 148 CG PRO A 38 14.938 -2.643 8.460 1.00 0.00 C ATOM 149 CD PRO A 38 16.071 -1.760 8.045 1.00 0.00 C ATOM 0 HA PRO A 38 16.411 -4.666 6.814 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.917 -2.950 6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.146 -4.409 7.549 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.077 -2.054 8.775 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.220 -3.272 9.305 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.716 -0.827 7.607 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.706 -1.495 8.890 1.00 0.00 H new ATOM 157 N GLY A 39 16.226 -4.773 4.431 1.00 0.00 N ATOM 158 CA GLY A 39 16.120 -4.910 2.991 1.00 0.00 C ATOM 159 C GLY A 39 17.059 -3.982 2.272 1.00 0.00 C ATOM 160 O GLY A 39 16.772 -3.534 1.146 1.00 0.00 O ATOM 0 H GLY A 39 16.643 -5.577 4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.338 -5.940 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.096 -4.703 2.680 1.00 0.00 H new ATOM 164 N GLY A 40 18.159 -3.642 2.939 1.00 0.00 N ATOM 165 CA GLY A 40 19.149 -2.751 2.372 1.00 0.00 C ATOM 166 C GLY A 40 18.656 -1.324 2.340 1.00 0.00 C ATOM 167 O GLY A 40 19.308 -0.431 1.771 1.00 0.00 O ATOM 0 H GLY A 40 18.381 -3.976 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.067 -2.807 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.395 -3.075 1.361 1.00 0.00 H new ATOM 171 N GLY A 41 17.494 -1.107 2.950 1.00 0.00 N ATOM 172 CA GLY A 41 16.859 0.178 2.932 1.00 0.00 C ATOM 173 C GLY A 41 16.218 0.458 1.585 1.00 0.00 C ATOM 174 O GLY A 41 15.713 1.549 1.342 1.00 0.00 O ATOM 0 H GLY A 41 16.980 -1.822 3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.101 0.222 3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.593 0.952 3.156 1.00 0.00 H new ATOM 178 N LEU A 42 16.232 -0.540 0.710 1.00 0.00 N ATOM 179 CA LEU A 42 15.729 -0.388 -0.619 1.00 0.00 C ATOM 180 C LEU A 42 14.260 -0.736 -0.708 1.00 0.00 C ATOM 181 O LEU A 42 13.507 -0.105 -1.446 1.00 0.00 O ATOM 182 CB LEU A 42 16.542 -1.242 -1.584 1.00 0.00 C ATOM 183 CG LEU A 42 18.045 -0.934 -1.677 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.713 -1.850 -2.688 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.289 0.530 -2.033 1.00 0.00 C ATOM 0 H LEU A 42 16.595 -1.470 0.917 1.00 0.00 H new ATOM 0 HA LEU A 42 15.829 0.661 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.426 -2.287 -1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.110 -1.136 -2.579 1.00 0.00 H new ATOM 0 HG LEU A 42 18.487 -1.116 -0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.777 -1.619 -2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.582 -2.888 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.260 -1.702 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.361 0.716 -2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.829 0.752 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.851 1.169 -1.266 1.00 0.00 H new ATOM 197 N HIS A 43 13.845 -1.711 0.054 1.00 0.00 N ATOM 198 CA HIS A 43 12.470 -2.155 0.005 1.00 0.00 C ATOM 199 C HIS A 43 11.716 -1.449 1.062 1.00 0.00 C ATOM 200 O HIS A 43 11.735 -1.835 2.228 1.00 0.00 O ATOM 201 CB HIS A 43 12.295 -3.663 0.174 1.00 0.00 C ATOM 202 CG HIS A 43 13.084 -4.504 -0.784 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.637 -4.833 -2.040 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.286 -5.112 -0.646 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.517 -5.613 -2.630 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.531 -5.794 -1.806 1.00 0.00 N ATOM 0 H HIS A 43 14.434 -2.215 0.716 1.00 0.00 H new ATOM 0 HA HIS A 43 12.092 -1.921 -0.990 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.578 -3.935 1.191 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.238 -3.906 0.062 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.931 -5.067 0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.425 -6.034 -3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.362 -6.352 -2.002 1.00 0.00 H new ATOM 215 N ARG A 44 11.127 -0.395 0.682 1.00 0.00 N ATOM 216 CA ARG A 44 10.389 0.408 1.578 1.00 0.00 C ATOM 217 C ARG A 44 9.146 0.917 0.937 1.00 0.00 C ATOM 218 O ARG A 44 9.044 1.002 -0.288 1.00 0.00 O ATOM 219 CB ARG A 44 11.244 1.588 2.031 1.00 0.00 C ATOM 220 CG ARG A 44 11.738 2.475 0.893 1.00 0.00 C ATOM 221 CD ARG A 44 12.703 3.557 1.362 1.00 0.00 C ATOM 222 NE ARG A 44 12.156 4.420 2.425 1.00 0.00 N ATOM 223 CZ ARG A 44 11.910 5.737 2.295 1.00 0.00 C ATOM 224 NH1 ARG A 44 11.964 6.318 1.103 1.00 0.00 N ATOM 225 NH2 ARG A 44 11.605 6.464 3.350 1.00 0.00 N ATOM 0 H ARG A 44 11.139 -0.052 -0.278 1.00 0.00 H new ATOM 0 HA ARG A 44 10.112 -0.203 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.665 2.196 2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.105 1.208 2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.231 1.856 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.883 2.944 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.616 3.085 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.981 4.177 0.510 1.00 0.00 H new ATOM 0 HE ARG A 44 11.949 3.987 3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.193 5.766 0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.776 7.317 1.013 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.554 6.029 4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.420 7.462 3.246 1.00 0.00 H new ATOM 239 N CYS A 45 8.215 1.232 1.748 1.00 0.00 N ATOM 240 CA CYS A 45 7.022 1.900 1.304 1.00 0.00 C ATOM 241 C CYS A 45 7.283 3.348 1.537 1.00 0.00 C ATOM 242 O CYS A 45 7.497 3.752 2.676 1.00 0.00 O ATOM 243 CB CYS A 45 5.776 1.410 2.072 1.00 0.00 C ATOM 244 SG CYS A 45 4.211 2.323 1.737 1.00 0.00 S ATOM 0 H CYS A 45 8.243 1.040 2.749 1.00 0.00 H new ATOM 0 HA CYS A 45 6.807 1.693 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.618 0.358 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.986 1.468 3.140 1.00 0.00 H new ATOM 0 HG CYS A 45 3.705 2.742 2.859 1.00 0.00 H new ATOM 249 N LEU A 46 7.299 4.113 0.480 1.00 0.00 N ATOM 250 CA LEU A 46 7.699 5.511 0.535 1.00 0.00 C ATOM 251 C LEU A 46 6.777 6.312 1.446 1.00 0.00 C ATOM 252 O LEU A 46 7.241 7.058 2.297 1.00 0.00 O ATOM 253 CB LEU A 46 7.731 6.093 -0.886 1.00 0.00 C ATOM 254 CG LEU A 46 8.633 5.369 -1.883 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.532 5.989 -3.262 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.076 5.349 -1.417 1.00 0.00 C ATOM 0 H LEU A 46 7.036 3.792 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 46 8.700 5.576 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.715 6.095 -1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.051 7.133 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 46 8.284 4.338 -1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.185 5.453 -3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.503 5.926 -3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.836 7.035 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.688 4.826 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.437 6.372 -1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.142 4.835 -0.458 1.00 0.00 H new ATOM 268 N ALA A 47 5.484 6.081 1.307 1.00 0.00 N ATOM 269 CA ALA A 47 4.478 6.791 2.085 1.00 0.00 C ATOM 270 C ALA A 47 4.566 6.469 3.579 1.00 0.00 C ATOM 271 O ALA A 47 4.135 7.265 4.414 1.00 0.00 O ATOM 272 CB ALA A 47 3.092 6.485 1.562 1.00 0.00 C ATOM 0 H ALA A 47 5.100 5.398 0.654 1.00 0.00 H new ATOM 0 HA ALA A 47 4.677 7.857 1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.352 7.024 2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.019 6.797 0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.904 5.414 1.634 1.00 0.00 H new ATOM 278 N CYS A 48 5.109 5.305 3.915 1.00 0.00 N ATOM 279 CA CYS A 48 5.253 4.935 5.312 1.00 0.00 C ATOM 280 C CYS A 48 6.654 5.175 5.824 1.00 0.00 C ATOM 281 O CYS A 48 6.879 5.215 7.035 1.00 0.00 O ATOM 282 CB CYS A 48 4.775 3.491 5.586 1.00 0.00 C ATOM 283 SG CYS A 48 3.080 3.292 5.264 1.00 0.00 S ATOM 0 H CYS A 48 5.451 4.613 3.249 1.00 0.00 H new ATOM 0 HA CYS A 48 4.595 5.595 5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.345 2.797 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.979 3.233 6.625 1.00 0.00 H new ATOM 0 HG CYS A 48 2.858 2.083 4.840 1.00 0.00 H new ATOM 288 N ALA A 49 7.594 5.338 4.889 1.00 0.00 N ATOM 289 CA ALA A 49 9.010 5.562 5.180 1.00 0.00 C ATOM 290 C ALA A 49 9.606 4.398 5.989 1.00 0.00 C ATOM 291 O ALA A 49 10.653 4.522 6.612 1.00 0.00 O ATOM 292 CB ALA A 49 9.202 6.896 5.904 1.00 0.00 C ATOM 0 H ALA A 49 7.387 5.317 3.890 1.00 0.00 H new ATOM 0 HA ALA A 49 9.548 5.607 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.261 7.047 6.113 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.837 7.707 5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.645 6.885 6.841 1.00 0.00 H new ATOM 298 N ARG A 50 8.971 3.251 5.914 1.00 0.00 N ATOM 299 CA ARG A 50 9.404 2.106 6.680 1.00 0.00 C ATOM 300 C ARG A 50 10.088 1.136 5.776 1.00 0.00 C ATOM 301 O ARG A 50 9.714 1.002 4.610 1.00 0.00 O ATOM 302 CB ARG A 50 8.225 1.432 7.371 1.00 0.00 C ATOM 303 CG ARG A 50 7.437 2.353 8.290 1.00 0.00 C ATOM 304 CD ARG A 50 8.312 2.958 9.376 1.00 0.00 C ATOM 305 NE ARG A 50 8.887 1.936 10.241 1.00 0.00 N ATOM 306 CZ ARG A 50 9.883 2.133 11.102 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.476 3.323 11.179 1.00 0.00 N ATOM 308 NH2 ARG A 50 10.282 1.139 11.887 1.00 0.00 N ATOM 0 H ARG A 50 8.152 3.086 5.329 1.00 0.00 H new ATOM 0 HA ARG A 50 10.098 2.444 7.450 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.553 1.031 6.612 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.593 0.585 7.951 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.985 3.152 7.702 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.622 1.795 8.750 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.113 3.538 8.917 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.721 3.650 9.975 1.00 0.00 H new ATOM 0 HE ARG A 50 8.496 0.996 10.182 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.167 4.087 10.577 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.239 3.471 11.840 1.00 0.00 H new ATOM 0 HH21 ARG A 50 9.826 0.229 11.829 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.045 1.286 12.548 1.00 0.00 H new ATOM 322 N TYR A 51 11.072 0.462 6.307 1.00 0.00 N ATOM 323 CA TYR A 51 11.892 -0.417 5.557 1.00 0.00 C ATOM 324 C TYR A 51 11.516 -1.850 5.861 1.00 0.00 C ATOM 325 O TYR A 51 11.218 -2.192 7.017 1.00 0.00 O ATOM 326 CB TYR A 51 13.332 -0.181 5.969 1.00 0.00 C ATOM 327 CG TYR A 51 13.800 1.253 5.825 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.153 1.769 4.592 1.00 0.00 C ATOM 329 CD2 TYR A 51 13.886 2.090 6.933 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.575 3.075 4.460 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.309 3.397 6.810 1.00 0.00 C ATOM 332 CZ TYR A 51 14.651 3.882 5.571 1.00 0.00 C ATOM 333 OH TYR A 51 15.061 5.184 5.434 1.00 0.00 O ATOM 0 H TYR A 51 11.322 0.518 7.294 1.00 0.00 H new ATOM 0 HA TYR A 51 11.762 -0.234 4.490 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.454 -0.487 7.008 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.978 -0.823 5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.097 1.138 3.717 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.617 1.709 7.907 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.845 3.462 3.489 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.371 4.034 7.680 1.00 0.00 H new ATOM 0 HH TYR A 51 15.060 5.621 6.311 1.00 0.00 H new ATOM 343 N PHE A 52 11.525 -2.673 4.852 1.00 0.00 N ATOM 344 CA PHE A 52 11.169 -4.064 4.986 1.00 0.00 C ATOM 345 C PHE A 52 12.319 -4.920 4.550 1.00 0.00 C ATOM 346 O PHE A 52 13.052 -4.558 3.627 1.00 0.00 O ATOM 347 CB PHE A 52 9.946 -4.392 4.145 1.00 0.00 C ATOM 348 CG PHE A 52 8.721 -3.616 4.514 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.543 -2.322 4.053 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.745 -4.177 5.311 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.420 -1.607 4.379 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.620 -3.465 5.641 1.00 0.00 C ATOM 353 CZ PHE A 52 6.459 -2.176 5.171 1.00 0.00 C ATOM 0 H PHE A 52 11.781 -2.399 3.903 1.00 0.00 H new ATOM 0 HA PHE A 52 10.935 -4.262 6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.179 -4.205 3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.730 -5.456 4.238 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.299 -1.870 3.428 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.868 -5.185 5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.294 -0.599 4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.862 -3.911 6.267 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.573 -1.616 5.429 1.00 0.00 H new ATOM 363 N ILE A 53 12.459 -6.060 5.190 1.00 0.00 N ATOM 364 CA ILE A 53 13.548 -6.968 4.944 1.00 0.00 C ATOM 365 C ILE A 53 13.507 -7.566 3.539 1.00 0.00 C ATOM 366 O ILE A 53 14.530 -8.002 3.012 1.00 0.00 O ATOM 367 CB ILE A 53 13.572 -8.093 5.988 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.265 -8.899 5.957 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.827 -7.518 7.375 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.229 -10.058 6.923 1.00 0.00 C ATOM 0 H ILE A 53 11.808 -6.383 5.906 1.00 0.00 H new ATOM 0 HA ILE A 53 14.462 -6.380 5.026 1.00 0.00 H new ATOM 0 HB ILE A 53 14.386 -8.775 5.743 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.434 -8.230 6.179 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.109 -9.278 4.947 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.842 -8.326 8.107 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.787 -7.002 7.384 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.035 -6.814 7.628 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.272 -10.574 6.837 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.037 -10.751 6.690 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.351 -9.687 7.941 1.00 0.00 H new ATOM 382 N ASP A 54 12.343 -7.588 2.938 1.00 0.00 N ATOM 383 CA ASP A 54 12.196 -8.103 1.594 1.00 0.00 C ATOM 384 C ASP A 54 11.035 -7.453 0.902 1.00 0.00 C ATOM 385 O ASP A 54 10.203 -6.793 1.544 1.00 0.00 O ATOM 386 CB ASP A 54 12.079 -9.643 1.546 1.00 0.00 C ATOM 387 CG ASP A 54 10.900 -10.207 2.302 1.00 0.00 C ATOM 388 OD1 ASP A 54 9.788 -10.198 1.782 1.00 0.00 O ATOM 389 OD2 ASP A 54 11.080 -10.668 3.424 1.00 0.00 O ATOM 0 H ASP A 54 11.477 -7.253 3.360 1.00 0.00 H new ATOM 0 HA ASP A 54 13.112 -7.849 1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.010 -9.957 0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.994 -10.077 1.950 1.00 0.00 H new ATOM 394 N SER A 55 10.972 -7.629 -0.400 1.00 0.00 N ATOM 395 CA SER A 55 9.949 -7.022 -1.210 1.00 0.00 C ATOM 396 C SER A 55 8.600 -7.706 -0.984 1.00 0.00 C ATOM 397 O SER A 55 7.552 -7.090 -1.147 1.00 0.00 O ATOM 398 CB SER A 55 10.368 -7.049 -2.699 1.00 0.00 C ATOM 399 OG SER A 55 9.414 -6.412 -3.532 1.00 0.00 O ATOM 0 H SER A 55 11.634 -8.201 -0.925 1.00 0.00 H new ATOM 0 HA SER A 55 9.832 -5.980 -0.914 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.334 -6.557 -2.813 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.497 -8.083 -3.020 1.00 0.00 H new ATOM 0 HG SER A 55 9.716 -6.449 -4.463 1.00 0.00 H new ATOM 405 N THR A 56 8.629 -8.960 -0.571 1.00 0.00 N ATOM 406 CA THR A 56 7.416 -9.687 -0.318 1.00 0.00 C ATOM 407 C THR A 56 6.722 -9.144 0.948 1.00 0.00 C ATOM 408 O THR A 56 5.515 -8.923 0.946 1.00 0.00 O ATOM 409 CB THR A 56 7.688 -11.190 -0.212 1.00 0.00 C ATOM 410 OG1 THR A 56 8.334 -11.638 -1.425 1.00 0.00 O ATOM 411 CG2 THR A 56 6.401 -11.976 -0.008 1.00 0.00 C ATOM 0 H THR A 56 9.485 -9.490 -0.406 1.00 0.00 H new ATOM 0 HA THR A 56 6.741 -9.541 -1.161 1.00 0.00 H new ATOM 0 HB THR A 56 8.331 -11.363 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.513 -12.600 -1.364 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.631 -13.039 0.063 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.916 -11.648 0.911 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.733 -11.805 -0.852 1.00 0.00 H new ATOM 419 N ASN A 57 7.505 -8.897 2.006 1.00 0.00 N ATOM 420 CA ASN A 57 7.014 -8.282 3.227 1.00 0.00 C ATOM 421 C ASN A 57 6.410 -6.933 2.931 1.00 0.00 C ATOM 422 O ASN A 57 5.315 -6.606 3.397 1.00 0.00 O ATOM 423 CB ASN A 57 8.141 -8.127 4.254 1.00 0.00 C ATOM 424 CG ASN A 57 8.205 -9.239 5.282 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.546 -9.161 6.314 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.018 -10.236 5.061 1.00 0.00 N ATOM 0 H ASN A 57 8.500 -9.122 2.030 1.00 0.00 H new ATOM 0 HA ASN A 57 6.247 -8.935 3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.094 -8.080 3.726 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.017 -7.176 4.772 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.118 -10.976 5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.553 -10.275 4.194 1.00 0.00 H new ATOM 433 N LEU A 58 7.120 -6.169 2.141 1.00 0.00 N ATOM 434 CA LEU A 58 6.681 -4.868 1.711 1.00 0.00 C ATOM 435 C LEU A 58 5.368 -4.964 0.923 1.00 0.00 C ATOM 436 O LEU A 58 4.419 -4.225 1.179 1.00 0.00 O ATOM 437 CB LEU A 58 7.842 -4.177 0.936 1.00 0.00 C ATOM 438 CG LEU A 58 7.573 -2.863 0.198 1.00 0.00 C ATOM 439 CD1 LEU A 58 6.947 -3.100 -1.148 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.733 -1.931 1.043 1.00 0.00 C ATOM 0 H LEU A 58 8.033 -6.438 1.773 1.00 0.00 H new ATOM 0 HA LEU A 58 6.446 -4.238 2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.647 -3.994 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.219 -4.892 0.205 1.00 0.00 H new ATOM 0 HG LEU A 58 8.534 -2.380 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.771 -2.144 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.616 -3.706 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.999 -3.623 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.556 -1.005 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.779 -2.406 1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.258 -1.709 1.972 1.00 0.00 H new ATOM 452 N LYS A 59 5.332 -5.855 -0.013 1.00 0.00 N ATOM 453 CA LYS A 59 4.117 -6.106 -0.800 1.00 0.00 C ATOM 454 C LYS A 59 2.926 -6.578 0.094 1.00 0.00 C ATOM 455 O LYS A 59 1.767 -6.223 -0.165 1.00 0.00 O ATOM 456 CB LYS A 59 4.405 -7.090 -1.952 1.00 0.00 C ATOM 457 CG LYS A 59 3.236 -7.308 -2.915 1.00 0.00 C ATOM 458 CD LYS A 59 3.641 -8.163 -4.121 1.00 0.00 C ATOM 459 CE LYS A 59 4.028 -9.588 -3.738 1.00 0.00 C ATOM 460 NZ LYS A 59 2.886 -10.342 -3.178 1.00 0.00 N ATOM 0 H LYS A 59 6.127 -6.439 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 59 3.808 -5.160 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.261 -6.724 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.692 -8.052 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.415 -7.792 -2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.866 -6.343 -3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.814 -8.195 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.480 -7.689 -4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.410 -10.108 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.837 -9.560 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.154 -11.340 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.624 -9.940 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.076 -10.277 -3.827 1.00 0.00 H new ATOM 474 N THR A 60 3.222 -7.355 1.150 1.00 0.00 N ATOM 475 CA THR A 60 2.199 -7.795 2.110 1.00 0.00 C ATOM 476 C THR A 60 1.659 -6.589 2.880 1.00 0.00 C ATOM 477 O THR A 60 0.494 -6.538 3.265 1.00 0.00 O ATOM 478 CB THR A 60 2.771 -8.825 3.098 1.00 0.00 C ATOM 479 OG1 THR A 60 3.315 -9.926 2.371 1.00 0.00 O ATOM 480 CG2 THR A 60 1.701 -9.345 4.057 1.00 0.00 C ATOM 0 H THR A 60 4.162 -7.691 1.359 1.00 0.00 H new ATOM 0 HA THR A 60 1.391 -8.268 1.552 1.00 0.00 H new ATOM 0 HB THR A 60 3.545 -8.330 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.100 -9.628 1.865 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.145 -10.070 4.739 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.290 -8.513 4.629 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.904 -9.823 3.488 1.00 0.00 H new ATOM 488 N HIS A 61 2.511 -5.619 3.070 1.00 0.00 N ATOM 489 CA HIS A 61 2.156 -4.374 3.707 1.00 0.00 C ATOM 490 C HIS A 61 1.046 -3.628 2.937 1.00 0.00 C ATOM 491 O HIS A 61 0.260 -2.897 3.527 1.00 0.00 O ATOM 492 CB HIS A 61 3.423 -3.506 3.931 1.00 0.00 C ATOM 493 CG HIS A 61 3.157 -2.064 4.200 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.579 -1.593 5.344 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.323 -0.991 3.400 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.398 -0.301 5.214 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.839 0.074 4.071 1.00 0.00 N ATOM 0 H HIS A 61 3.488 -5.669 2.783 1.00 0.00 H new ATOM 0 HA HIS A 61 1.734 -4.595 4.687 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.985 -3.919 4.769 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.060 -3.585 3.050 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.330 -2.151 6.161 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.760 -0.986 2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.948 0.345 5.953 1.00 0.00 H new ATOM 505 N PHE A 62 0.962 -3.821 1.630 1.00 0.00 N ATOM 506 CA PHE A 62 -0.077 -3.131 0.885 1.00 0.00 C ATOM 507 C PHE A 62 -1.330 -3.994 0.789 1.00 0.00 C ATOM 508 O PHE A 62 -2.210 -3.708 0.026 1.00 0.00 O ATOM 509 CB PHE A 62 0.352 -2.715 -0.521 1.00 0.00 C ATOM 510 CG PHE A 62 1.697 -2.089 -0.621 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.000 -0.907 0.034 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.665 -2.703 -1.366 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.264 -0.356 -0.065 1.00 0.00 C ATOM 514 CE2 PHE A 62 3.915 -2.176 -1.468 1.00 0.00 C ATOM 515 CZ PHE A 62 4.234 -1.003 -0.824 1.00 0.00 C ATOM 0 H PHE A 62 1.574 -4.425 1.081 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.284 -2.218 1.444 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.331 -3.595 -1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.385 -2.015 -0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.244 -0.413 0.626 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.433 -3.623 -1.883 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.496 0.569 0.442 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.663 -2.683 -2.059 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.228 -0.588 -0.907 1.00 0.00 H new ATOM 525 N ARG A 63 -1.404 -5.054 1.570 1.00 0.00 N ATOM 526 CA ARG A 63 -2.638 -5.849 1.612 1.00 0.00 C ATOM 527 C ARG A 63 -3.751 -5.047 2.277 1.00 0.00 C ATOM 528 O ARG A 63 -4.939 -5.357 2.136 1.00 0.00 O ATOM 529 CB ARG A 63 -2.433 -7.183 2.316 1.00 0.00 C ATOM 530 CG ARG A 63 -1.563 -8.172 1.556 1.00 0.00 C ATOM 531 CD ARG A 63 -2.232 -8.638 0.272 1.00 0.00 C ATOM 532 NE ARG A 63 -3.510 -9.311 0.537 1.00 0.00 N ATOM 533 CZ ARG A 63 -4.207 -10.022 -0.353 1.00 0.00 C ATOM 534 NH1 ARG A 63 -3.737 -10.206 -1.582 1.00 0.00 N ATOM 535 NH2 ARG A 63 -5.370 -10.569 -0.003 1.00 0.00 N ATOM 0 H ARG A 63 -0.652 -5.387 2.173 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.927 -6.074 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.984 -6.999 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.407 -7.638 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.605 -7.708 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.352 -9.033 2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.400 -7.782 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.566 -9.318 -0.259 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.897 -9.229 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.839 -9.803 -1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.274 -10.750 -2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -5.728 -10.445 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -5.903 -11.112 -0.682 1.00 0.00 H new ATOM 549 N SER A 64 -3.356 -4.022 3.005 1.00 0.00 N ATOM 550 CA SER A 64 -4.277 -3.114 3.592 1.00 0.00 C ATOM 551 C SER A 64 -4.744 -2.136 2.499 1.00 0.00 C ATOM 552 O SER A 64 -4.030 -1.192 2.126 1.00 0.00 O ATOM 553 CB SER A 64 -3.599 -2.387 4.747 1.00 0.00 C ATOM 554 OG SER A 64 -3.043 -3.334 5.668 1.00 0.00 O ATOM 0 H SER A 64 -2.377 -3.808 3.198 1.00 0.00 H new ATOM 0 HA SER A 64 -5.146 -3.635 3.994 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.813 -1.735 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.320 -1.750 5.259 1.00 0.00 H new ATOM 0 HG SER A 64 -2.608 -2.857 6.405 1.00 0.00 H new ATOM 560 N LYS A 65 -5.914 -2.405 1.958 1.00 0.00 N ATOM 561 CA LYS A 65 -6.478 -1.638 0.850 1.00 0.00 C ATOM 562 C LYS A 65 -6.787 -0.195 1.243 1.00 0.00 C ATOM 563 O LYS A 65 -6.814 0.701 0.386 1.00 0.00 O ATOM 564 CB LYS A 65 -7.711 -2.339 0.291 1.00 0.00 C ATOM 565 CG LYS A 65 -8.810 -2.551 1.309 1.00 0.00 C ATOM 566 CD LYS A 65 -9.965 -3.299 0.710 1.00 0.00 C ATOM 567 CE LYS A 65 -11.069 -3.492 1.723 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.206 -4.245 1.164 1.00 0.00 N ATOM 0 H LYS A 65 -6.512 -3.169 2.273 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.723 -1.590 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.106 -1.752 -0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.414 -3.306 -0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.418 -3.104 2.162 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.153 -1.587 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.349 -2.753 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.626 -4.269 0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.676 -4.021 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.415 -2.519 2.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.941 -4.355 1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.598 -3.729 0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.882 -5.184 0.854 1.00 0.00 H new ATOM 582 N ASP A 66 -7.013 0.017 2.534 1.00 0.00 N ATOM 583 CA ASP A 66 -7.255 1.351 3.100 1.00 0.00 C ATOM 584 C ASP A 66 -6.081 2.264 2.767 1.00 0.00 C ATOM 585 O ASP A 66 -6.243 3.429 2.415 1.00 0.00 O ATOM 586 CB ASP A 66 -7.371 1.236 4.622 1.00 0.00 C ATOM 587 CG ASP A 66 -7.668 2.549 5.319 1.00 0.00 C ATOM 588 OD1 ASP A 66 -6.743 3.370 5.520 1.00 0.00 O ATOM 589 OD2 ASP A 66 -8.824 2.763 5.714 1.00 0.00 O ATOM 0 H ASP A 66 -7.035 -0.732 3.226 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.174 1.762 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.159 0.522 4.863 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.440 0.829 5.017 1.00 0.00 H new ATOM 594 N HIS A 67 -4.913 1.694 2.845 1.00 0.00 N ATOM 595 CA HIS A 67 -3.660 2.387 2.602 1.00 0.00 C ATOM 596 C HIS A 67 -3.546 2.795 1.190 1.00 0.00 C ATOM 597 O HIS A 67 -3.150 3.903 0.881 1.00 0.00 O ATOM 598 CB HIS A 67 -2.531 1.447 2.899 1.00 0.00 C ATOM 599 CG HIS A 67 -1.206 1.989 2.795 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.942 3.277 3.174 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.086 1.346 2.729 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.307 3.392 3.396 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.870 2.250 3.147 1.00 0.00 N ATOM 0 H HIS A 67 -4.792 0.710 3.085 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.626 3.273 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.664 1.061 3.910 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.607 0.597 2.221 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.068 0.324 2.415 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.810 4.286 3.733 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.866 2.051 3.245 1.00 0.00 H new ATOM 611 N LYS A 68 -3.870 1.895 0.355 1.00 0.00 N ATOM 612 CA LYS A 68 -3.744 2.078 -1.040 1.00 0.00 C ATOM 613 C LYS A 68 -4.744 3.120 -1.510 1.00 0.00 C ATOM 614 O LYS A 68 -4.513 3.829 -2.479 1.00 0.00 O ATOM 615 CB LYS A 68 -3.884 0.750 -1.702 1.00 0.00 C ATOM 616 CG LYS A 68 -2.883 -0.287 -1.140 1.00 0.00 C ATOM 617 CD LYS A 68 -3.147 -1.661 -1.755 1.00 0.00 C ATOM 618 CE LYS A 68 -2.991 -1.693 -3.267 1.00 0.00 C ATOM 619 NZ LYS A 68 -1.613 -1.428 -3.692 1.00 0.00 N ATOM 0 H LYS A 68 -4.241 0.984 0.623 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.763 2.468 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.901 0.383 -1.566 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.726 0.861 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.862 0.027 -1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.975 -0.342 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.463 -2.385 -1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -4.157 -1.977 -1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.303 -2.668 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.655 -0.953 -3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.590 -0.572 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.013 -1.287 -2.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.257 -2.237 -4.241 1.00 0.00 H new