USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -32:sc= -0.57 USER MOD Single : A 16 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-1.1) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 47:sc= -0.188 USER MOD ----------------------------------------------------------------- ATOM 175 N PHE A 11 -2.318 -12.034 -5.103 1.00 53.24 N ATOM 176 CA PHE A 11 -1.082 -11.952 -5.872 1.00 42.11 C ATOM 177 C PHE A 11 -0.515 -13.343 -6.140 1.00 24.04 C ATOM 178 O PHE A 11 0.266 -13.538 -7.071 1.00 71.14 O ATOM 179 CB PHE A 11 -0.049 -11.102 -5.128 1.00 73.24 C ATOM 180 CG PHE A 11 -0.238 -9.625 -5.322 1.00 4.32 C ATOM 181 CD1 PHE A 11 -0.849 -8.857 -4.344 1.00 3.23 C ATOM 182 CD2 PHE A 11 0.196 -9.004 -6.482 1.00 40.21 C ATOM 183 CE1 PHE A 11 -1.023 -7.497 -4.518 1.00 52.24 C ATOM 184 CE2 PHE A 11 0.025 -7.644 -6.662 1.00 74.22 C ATOM 185 CZ PHE A 11 -0.587 -6.890 -5.680 1.00 22.03 C ATOM 0 HA PHE A 11 -1.309 -11.481 -6.828 1.00 42.11 H new ATOM 0 HB2 PHE A 11 -0.101 -11.330 -4.063 1.00 73.24 H new ATOM 0 HB3 PHE A 11 0.950 -11.380 -5.465 1.00 73.24 H new ATOM 0 HD1 PHE A 11 -1.194 -9.327 -3.435 1.00 3.23 H new ATOM 0 HD2 PHE A 11 0.673 -9.589 -7.254 1.00 40.21 H new ATOM 0 HE1 PHE A 11 -1.499 -6.910 -3.747 1.00 52.24 H new ATOM 0 HE2 PHE A 11 0.370 -7.172 -7.570 1.00 74.22 H new ATOM 0 HZ PHE A 11 -0.724 -5.828 -5.820 1.00 22.03 H new ATOM 195 N ARG A 12 -0.913 -14.306 -5.315 1.00 64.30 N ATOM 196 CA ARG A 12 -0.443 -15.679 -5.461 1.00 12.14 C ATOM 197 C ARG A 12 -1.469 -16.528 -6.206 1.00 20.14 C ATOM 198 O ARG A 12 -1.468 -17.755 -6.102 1.00 15.00 O ATOM 199 CB ARG A 12 -0.159 -16.291 -4.088 1.00 25.40 C ATOM 200 CG ARG A 12 0.987 -15.620 -3.347 1.00 73.43 C ATOM 201 CD ARG A 12 0.786 -15.679 -1.841 1.00 64.31 C ATOM 202 NE ARG A 12 0.325 -14.404 -1.300 1.00 52.30 N ATOM 203 CZ ARG A 12 0.101 -14.191 -0.008 1.00 30.40 C ATOM 204 NH1 ARG A 12 0.296 -15.165 0.871 1.00 52.13 N ATOM 205 NH2 ARG A 12 -0.318 -13.003 0.407 1.00 12.14 N ATOM 0 H ARG A 12 -1.559 -14.161 -4.539 1.00 64.30 H new ATOM 0 HA ARG A 12 0.479 -15.662 -6.042 1.00 12.14 H new ATOM 0 HB2 ARG A 12 -1.060 -16.229 -3.478 1.00 25.40 H new ATOM 0 HB3 ARG A 12 0.070 -17.350 -4.212 1.00 25.40 H new ATOM 0 HG2 ARG A 12 1.926 -16.107 -3.609 1.00 73.43 H new ATOM 0 HG3 ARG A 12 1.068 -14.580 -3.664 1.00 73.43 H new ATOM 0 HD2 ARG A 12 0.061 -16.457 -1.602 1.00 64.31 H new ATOM 0 HD3 ARG A 12 1.724 -15.959 -1.361 1.00 64.31 H new ATOM 0 HE ARG A 12 0.166 -13.634 -1.950 1.00 52.30 H new ATOM 0 HH11 ARG A 12 0.619 -16.080 0.555 1.00 52.13 H new ATOM 0 HH12 ARG A 12 0.123 -14.999 1.863 1.00 52.13 H new ATOM 0 HH21 ARG A 12 -0.469 -12.252 -0.266 1.00 12.14 H new ATOM 0 HH22 ARG A 12 -0.490 -12.841 1.399 1.00 12.14 H new ATOM 219 N LYS A 13 -2.343 -15.867 -6.956 1.00 74.04 N ATOM 220 CA LYS A 13 -3.375 -16.559 -7.720 1.00 23.41 C ATOM 221 C LYS A 13 -2.928 -16.780 -9.162 1.00 15.12 C ATOM 222 O LYS A 13 -2.530 -17.883 -9.537 1.00 62.22 O ATOM 223 CB LYS A 13 -4.680 -15.760 -7.695 1.00 64.32 C ATOM 224 CG LYS A 13 -5.784 -16.372 -8.540 1.00 23.21 C ATOM 225 CD LYS A 13 -6.024 -17.828 -8.175 1.00 4.53 C ATOM 226 CE LYS A 13 -7.497 -18.101 -7.913 1.00 43.01 C ATOM 227 NZ LYS A 13 -7.842 -19.533 -8.129 1.00 22.53 N ATOM 0 H LYS A 13 -2.358 -14.852 -7.052 1.00 74.04 H new ATOM 0 HA LYS A 13 -3.544 -17.532 -7.258 1.00 23.41 H new ATOM 0 HB2 LYS A 13 -5.026 -15.677 -6.665 1.00 64.32 H new ATOM 0 HB3 LYS A 13 -4.483 -14.747 -8.047 1.00 64.32 H new ATOM 0 HG2 LYS A 13 -6.705 -15.805 -8.403 1.00 23.21 H new ATOM 0 HG3 LYS A 13 -5.519 -16.299 -9.595 1.00 23.21 H new ATOM 0 HD2 LYS A 13 -5.672 -18.470 -8.983 1.00 4.53 H new ATOM 0 HD3 LYS A 13 -5.442 -18.083 -7.289 1.00 4.53 H new ATOM 0 HE2 LYS A 13 -7.742 -17.819 -6.889 1.00 43.01 H new ATOM 0 HE3 LYS A 13 -8.104 -17.478 -8.570 1.00 43.01 H new ATOM 0 HZ1 LYS A 13 -8.854 -19.678 -7.940 1.00 22.53 H new ATOM 0 HZ2 LYS A 13 -7.632 -19.796 -9.113 1.00 22.53 H new ATOM 0 HZ3 LYS A 13 -7.281 -20.126 -7.485 1.00 22.53 H new ATOM 241 N LEU A 14 -2.997 -15.724 -9.965 1.00 63.22 N ATOM 242 CA LEU A 14 -2.598 -15.802 -11.366 1.00 60.03 C ATOM 243 C LEU A 14 -1.469 -14.821 -11.667 1.00 31.25 C ATOM 244 O LEU A 14 -0.616 -15.080 -12.516 1.00 51.14 O ATOM 245 CB LEU A 14 -3.795 -15.513 -12.274 1.00 63.43 C ATOM 246 CG LEU A 14 -4.459 -14.148 -12.095 1.00 34.00 C ATOM 247 CD1 LEU A 14 -3.884 -13.141 -13.078 1.00 41.15 C ATOM 248 CD2 LEU A 14 -5.967 -14.262 -12.267 1.00 31.25 C ATOM 0 H LEU A 14 -3.325 -14.804 -9.670 1.00 63.22 H new ATOM 0 HA LEU A 14 -2.238 -16.812 -11.560 1.00 60.03 H new ATOM 0 HB2 LEU A 14 -3.469 -15.603 -13.310 1.00 63.43 H new ATOM 0 HB3 LEU A 14 -4.546 -16.285 -12.108 1.00 63.43 H new ATOM 0 HG LEU A 14 -4.254 -13.796 -11.084 1.00 34.00 H new ATOM 0 HD11 LEU A 14 -4.369 -12.175 -12.935 1.00 41.15 H new ATOM 0 HD12 LEU A 14 -2.812 -13.037 -12.908 1.00 41.15 H new ATOM 0 HD13 LEU A 14 -4.058 -13.487 -14.097 1.00 41.15 H new ATOM 0 HD21 LEU A 14 -6.423 -13.281 -12.136 1.00 31.25 H new ATOM 0 HD22 LEU A 14 -6.192 -14.637 -13.266 1.00 31.25 H new ATOM 0 HD23 LEU A 14 -6.367 -14.950 -11.523 1.00 31.25 H new ATOM 260 N THR A 15 -1.468 -13.694 -10.962 1.00 12.13 N ATOM 261 CA THR A 15 -0.444 -12.675 -11.152 1.00 10.45 C ATOM 262 C THR A 15 0.947 -13.234 -10.874 1.00 34.01 C ATOM 263 O THR A 15 1.923 -12.842 -11.513 1.00 5.01 O ATOM 264 CB THR A 15 -0.687 -11.457 -10.239 1.00 61.53 C ATOM 265 OG1 THR A 15 -0.366 -11.789 -8.884 1.00 34.52 O ATOM 266 CG2 THR A 15 -2.134 -10.997 -10.325 1.00 52.14 C ATOM 0 H THR A 15 -2.165 -13.464 -10.254 1.00 12.13 H new ATOM 0 HA THR A 15 -0.504 -12.358 -12.193 1.00 10.45 H new ATOM 0 HB THR A 15 -0.043 -10.644 -10.575 1.00 61.53 H new ATOM 0 HG1 THR A 15 -0.561 -12.736 -8.724 1.00 34.52 H new ATOM 0 HG21 THR A 15 -2.282 -10.137 -9.672 1.00 52.14 H new ATOM 0 HG22 THR A 15 -2.366 -10.717 -11.353 1.00 52.14 H new ATOM 0 HG23 THR A 15 -2.793 -11.807 -10.012 1.00 52.14 H new ATOM 274 N HIS A 16 1.029 -14.153 -9.917 1.00 65.21 N ATOM 275 CA HIS A 16 2.302 -14.768 -9.556 1.00 11.02 C ATOM 276 C HIS A 16 2.815 -15.658 -10.684 1.00 32.33 C ATOM 277 O HIS A 16 3.963 -16.101 -10.665 1.00 5.33 O ATOM 278 CB HIS A 16 2.151 -15.586 -8.273 1.00 61.10 C ATOM 279 CG HIS A 16 3.080 -15.160 -7.178 1.00 63.33 C ATOM 280 ND1 HIS A 16 4.447 -15.328 -7.244 1.00 44.50 N ATOM 281 CD2 HIS A 16 2.832 -14.569 -5.986 1.00 71.12 C ATOM 282 CE1 HIS A 16 5.000 -14.859 -6.139 1.00 73.30 C ATOM 283 NE2 HIS A 16 4.041 -14.393 -5.359 1.00 51.13 N ATOM 0 H HIS A 16 0.230 -14.488 -9.378 1.00 65.21 H new ATOM 0 HA HIS A 16 3.027 -13.972 -9.387 1.00 11.02 H new ATOM 0 HB2 HIS A 16 1.123 -15.504 -7.919 1.00 61.10 H new ATOM 0 HB3 HIS A 16 2.328 -16.638 -8.499 1.00 61.10 H new ATOM 0 HD2 HIS A 16 1.863 -14.288 -5.600 1.00 71.12 H new ATOM 0 HE1 HIS A 16 6.056 -14.857 -5.912 1.00 73.30 H new ATOM 0 HE2 HIS A 16 4.177 -13.971 -4.440 1.00 51.13 H new ATOM 291 N ARG A 17 1.956 -15.917 -11.664 1.00 35.21 N ATOM 292 CA ARG A 17 2.321 -16.756 -12.799 1.00 23.33 C ATOM 293 C ARG A 17 3.303 -16.032 -13.716 1.00 74.51 C ATOM 294 O ARG A 17 4.086 -16.664 -14.427 1.00 54.21 O ATOM 295 CB ARG A 17 1.073 -17.159 -13.586 1.00 11.01 C ATOM 296 CG ARG A 17 1.248 -18.433 -14.396 1.00 21.34 C ATOM 297 CD ARG A 17 -0.079 -19.142 -14.613 1.00 35.45 C ATOM 298 NE ARG A 17 0.091 -20.431 -15.279 1.00 13.13 N ATOM 299 CZ ARG A 17 -0.918 -21.238 -15.586 1.00 74.14 C ATOM 300 NH1 ARG A 17 -2.163 -20.891 -15.290 1.00 32.32 N ATOM 301 NH2 ARG A 17 -0.683 -22.395 -16.193 1.00 13.24 N ATOM 0 H ARG A 17 1.002 -15.558 -11.695 1.00 35.21 H new ATOM 0 HA ARG A 17 2.804 -17.654 -12.414 1.00 23.33 H new ATOM 0 HB2 ARG A 17 0.243 -17.291 -12.892 1.00 11.01 H new ATOM 0 HB3 ARG A 17 0.800 -16.346 -14.258 1.00 11.01 H new ATOM 0 HG2 ARG A 17 1.696 -18.194 -15.361 1.00 21.34 H new ATOM 0 HG3 ARG A 17 1.939 -19.101 -13.881 1.00 21.34 H new ATOM 0 HD2 ARG A 17 -0.571 -19.293 -13.652 1.00 35.45 H new ATOM 0 HD3 ARG A 17 -0.735 -18.509 -15.211 1.00 35.45 H new ATOM 0 HE ARG A 17 1.036 -20.727 -15.521 1.00 13.13 H new ATOM 0 HH11 ARG A 17 -2.348 -20.002 -14.825 1.00 32.32 H new ATOM 0 HH12 ARG A 17 -2.936 -21.513 -15.527 1.00 32.32 H new ATOM 0 HH21 ARG A 17 0.273 -22.665 -16.424 1.00 13.24 H new ATOM 0 HH22 ARG A 17 -1.459 -23.014 -16.428 1.00 13.24 H new ATOM 315 N LEU A 18 3.254 -14.705 -13.696 1.00 24.15 N ATOM 316 CA LEU A 18 4.139 -13.894 -14.526 1.00 33.54 C ATOM 317 C LEU A 18 5.006 -12.980 -13.666 1.00 73.11 C ATOM 318 O LEU A 18 6.151 -12.687 -14.012 1.00 35.41 O ATOM 319 CB LEU A 18 3.321 -13.060 -15.513 1.00 73.31 C ATOM 320 CG LEU A 18 2.021 -12.464 -14.972 1.00 52.23 C ATOM 321 CD1 LEU A 18 1.835 -11.042 -15.478 1.00 41.31 C ATOM 322 CD2 LEU A 18 0.833 -13.331 -15.364 1.00 11.52 C ATOM 0 H LEU A 18 2.611 -14.167 -13.115 1.00 24.15 H new ATOM 0 HA LEU A 18 4.793 -14.566 -15.082 1.00 33.54 H new ATOM 0 HB2 LEU A 18 3.948 -12.245 -15.876 1.00 73.31 H new ATOM 0 HB3 LEU A 18 3.081 -13.684 -16.373 1.00 73.31 H new ATOM 0 HG LEU A 18 2.082 -12.436 -13.884 1.00 52.23 H new ATOM 0 HD11 LEU A 18 0.905 -10.634 -15.083 1.00 41.31 H new ATOM 0 HD12 LEU A 18 2.671 -10.426 -15.147 1.00 41.31 H new ATOM 0 HD13 LEU A 18 1.796 -11.046 -16.567 1.00 41.31 H new ATOM 0 HD21 LEU A 18 -0.084 -12.892 -14.971 1.00 11.52 H new ATOM 0 HD22 LEU A 18 0.769 -13.391 -16.450 1.00 11.52 H new ATOM 0 HD23 LEU A 18 0.961 -14.332 -14.952 1.00 11.52 H new ATOM 334 N PHE A 19 4.453 -12.533 -12.543 1.00 61.41 N ATOM 335 CA PHE A 19 5.176 -11.653 -11.633 1.00 23.12 C ATOM 336 C PHE A 19 6.437 -12.332 -11.107 1.00 24.23 C ATOM 337 O PHE A 19 7.398 -11.667 -10.718 1.00 54.23 O ATOM 338 CB PHE A 19 4.278 -11.244 -10.464 1.00 31.45 C ATOM 339 CG PHE A 19 3.400 -10.064 -10.766 1.00 71.03 C ATOM 340 CD1 PHE A 19 3.371 -8.969 -9.918 1.00 22.34 C ATOM 341 CD2 PHE A 19 2.603 -10.050 -11.900 1.00 13.54 C ATOM 342 CE1 PHE A 19 2.565 -7.881 -10.193 1.00 75.25 C ATOM 343 CE2 PHE A 19 1.795 -8.964 -12.181 1.00 35.22 C ATOM 344 CZ PHE A 19 1.774 -7.879 -11.326 1.00 64.32 C ATOM 0 H PHE A 19 3.507 -12.766 -12.242 1.00 61.41 H new ATOM 0 HA PHE A 19 5.469 -10.761 -12.186 1.00 23.12 H new ATOM 0 HB2 PHE A 19 3.651 -12.091 -10.184 1.00 31.45 H new ATOM 0 HB3 PHE A 19 4.902 -11.011 -9.601 1.00 31.45 H new ATOM 0 HD1 PHE A 19 3.986 -8.966 -9.030 1.00 22.34 H new ATOM 0 HD2 PHE A 19 2.613 -10.896 -12.571 1.00 13.54 H new ATOM 0 HE1 PHE A 19 2.553 -7.034 -9.524 1.00 75.25 H new ATOM 0 HE2 PHE A 19 1.180 -8.964 -13.069 1.00 35.22 H new ATOM 0 HZ PHE A 19 1.141 -7.031 -11.543 1.00 64.32 H new ATOM 354 N ARG A 20 6.426 -13.661 -11.097 1.00 23.22 N ATOM 355 CA ARG A 20 7.568 -14.431 -10.617 1.00 35.10 C ATOM 356 C ARG A 20 8.770 -14.252 -11.539 1.00 23.32 C ATOM 357 O ARG A 20 9.918 -14.341 -11.102 1.00 60.13 O ATOM 358 CB ARG A 20 7.204 -15.914 -10.517 1.00 51.23 C ATOM 359 CG ARG A 20 7.131 -16.428 -9.089 1.00 23.30 C ATOM 360 CD ARG A 20 8.276 -17.381 -8.781 1.00 73.33 C ATOM 361 NE ARG A 20 8.092 -18.681 -9.421 1.00 23.54 N ATOM 362 CZ ARG A 20 9.050 -19.597 -9.511 1.00 60.44 C ATOM 363 NH1 ARG A 20 10.252 -19.357 -9.006 1.00 40.11 N ATOM 364 NH2 ARG A 20 8.806 -20.757 -10.108 1.00 61.21 N ATOM 0 H ARG A 20 5.639 -14.227 -11.416 1.00 23.22 H new ATOM 0 HA ARG A 20 7.834 -14.062 -9.627 1.00 35.10 H new ATOM 0 HB2 ARG A 20 6.242 -16.077 -11.002 1.00 51.23 H new ATOM 0 HB3 ARG A 20 7.941 -16.498 -11.067 1.00 51.23 H new ATOM 0 HG2 ARG A 20 7.160 -15.587 -8.396 1.00 23.30 H new ATOM 0 HG3 ARG A 20 6.180 -16.937 -8.933 1.00 23.30 H new ATOM 0 HD2 ARG A 20 9.215 -16.941 -9.117 1.00 73.33 H new ATOM 0 HD3 ARG A 20 8.356 -17.516 -7.702 1.00 73.33 H new ATOM 0 HE ARG A 20 7.179 -18.897 -9.820 1.00 23.54 H new ATOM 0 HH11 ARG A 20 10.444 -18.467 -8.547 1.00 40.11 H new ATOM 0 HH12 ARG A 20 10.985 -20.063 -9.077 1.00 40.11 H new ATOM 0 HH21 ARG A 20 7.883 -20.946 -10.498 1.00 61.21 H new ATOM 0 HH22 ARG A 20 9.542 -21.460 -10.177 1.00 61.21 H new ATOM 378 N ARG A 21 8.499 -14.000 -12.815 1.00 72.51 N ATOM 379 CA ARG A 21 9.558 -13.811 -13.799 1.00 3.04 C ATOM 380 C ARG A 21 9.486 -12.416 -14.414 1.00 21.44 C ATOM 381 O ARG A 21 9.946 -12.197 -15.533 1.00 40.42 O ATOM 382 CB ARG A 21 9.459 -14.870 -14.898 1.00 34.54 C ATOM 383 CG ARG A 21 10.750 -15.064 -15.676 1.00 13.00 C ATOM 384 CD ARG A 21 10.882 -16.489 -16.189 1.00 63.24 C ATOM 385 NE ARG A 21 11.350 -16.531 -17.572 1.00 73.44 N ATOM 386 CZ ARG A 21 11.227 -17.596 -18.358 1.00 14.24 C ATOM 387 NH1 ARG A 21 10.654 -18.700 -17.898 1.00 54.34 N ATOM 388 NH2 ARG A 21 11.677 -17.557 -19.605 1.00 72.12 N ATOM 0 H ARG A 21 7.554 -13.922 -13.192 1.00 72.51 H new ATOM 0 HA ARG A 21 10.516 -13.916 -13.289 1.00 3.04 H new ATOM 0 HB2 ARG A 21 9.169 -15.820 -14.450 1.00 34.54 H new ATOM 0 HB3 ARG A 21 8.666 -14.589 -15.591 1.00 34.54 H new ATOM 0 HG2 ARG A 21 10.778 -14.370 -16.516 1.00 13.00 H new ATOM 0 HG3 ARG A 21 11.600 -14.826 -15.037 1.00 13.00 H new ATOM 0 HD2 ARG A 21 11.576 -17.040 -15.554 1.00 63.24 H new ATOM 0 HD3 ARG A 21 9.917 -16.991 -16.117 1.00 63.24 H new ATOM 0 HE ARG A 21 11.796 -15.698 -17.956 1.00 73.44 H new ATOM 0 HH11 ARG A 21 10.307 -18.733 -16.940 1.00 54.34 H new ATOM 0 HH12 ARG A 21 10.561 -19.516 -18.503 1.00 54.34 H new ATOM 0 HH21 ARG A 21 12.118 -16.709 -19.962 1.00 72.12 H new ATOM 0 HH22 ARG A 21 11.582 -18.375 -20.207 1.00 72.12 H new ATOM 402 N ASN A 22 8.905 -11.478 -13.673 1.00 72.12 N ATOM 403 CA ASN A 22 8.771 -10.105 -14.146 1.00 43.01 C ATOM 404 C ASN A 22 9.565 -9.146 -13.264 1.00 62.20 C ATOM 405 O ASN A 22 9.865 -8.021 -13.665 1.00 23.35 O ATOM 406 CB ASN A 22 7.298 -9.693 -14.170 1.00 0.34 C ATOM 407 CG ASN A 22 6.787 -9.455 -15.577 1.00 53.33 C ATOM 408 OD1 ASN A 22 6.744 -10.372 -16.397 1.00 54.14 O ATOM 409 ND2 ASN A 22 6.396 -8.218 -15.864 1.00 22.14 N ATOM 0 H ASN A 22 8.520 -11.643 -12.743 1.00 72.12 H new ATOM 0 HA ASN A 22 9.171 -10.055 -15.159 1.00 43.01 H new ATOM 0 HB2 ASN A 22 6.699 -10.470 -13.695 1.00 0.34 H new ATOM 0 HB3 ASN A 22 7.168 -8.785 -13.581 1.00 0.34 H new ATOM 0 HD21 ASN A 22 6.043 -7.998 -16.795 1.00 22.14 H new ATOM 0 HD22 ASN A 22 6.449 -7.488 -15.153 1.00 22.14 H new ATOM 416 N PHE A 23 9.903 -9.600 -12.061 1.00 40.54 N ATOM 417 CA PHE A 23 10.662 -8.782 -11.122 1.00 30.42 C ATOM 418 C PHE A 23 11.908 -8.204 -11.787 1.00 32.32 C ATOM 419 O PHE A 23 12.292 -7.065 -11.527 1.00 14.24 O ATOM 420 CB PHE A 23 11.061 -9.611 -9.899 1.00 32.11 C ATOM 421 CG PHE A 23 12.078 -10.674 -10.201 1.00 71.20 C ATOM 422 CD1 PHE A 23 13.424 -10.452 -9.961 1.00 42.31 C ATOM 423 CD2 PHE A 23 11.688 -11.896 -10.725 1.00 54.14 C ATOM 424 CE1 PHE A 23 14.363 -11.428 -10.238 1.00 12.04 C ATOM 425 CE2 PHE A 23 12.622 -12.876 -11.003 1.00 55.04 C ATOM 426 CZ PHE A 23 13.961 -12.641 -10.760 1.00 71.44 C ATOM 0 H PHE A 23 9.664 -10.529 -11.714 1.00 40.54 H new ATOM 0 HA PHE A 23 10.027 -7.956 -10.802 1.00 30.42 H new ATOM 0 HB2 PHE A 23 11.459 -8.945 -9.133 1.00 32.11 H new ATOM 0 HB3 PHE A 23 10.170 -10.080 -9.482 1.00 32.11 H new ATOM 0 HD1 PHE A 23 13.744 -9.505 -9.552 1.00 42.31 H new ATOM 0 HD2 PHE A 23 10.642 -12.085 -10.918 1.00 54.14 H new ATOM 0 HE1 PHE A 23 15.409 -11.242 -10.046 1.00 12.04 H new ATOM 0 HE2 PHE A 23 12.305 -13.825 -11.410 1.00 55.04 H new ATOM 0 HZ PHE A 23 14.692 -13.405 -10.978 1.00 71.44 H new ATOM 436 N GLY A 24 12.536 -9.000 -12.647 1.00 72.30 N ATOM 437 CA GLY A 24 13.732 -8.552 -13.336 1.00 12.33 C ATOM 438 C GLY A 24 13.541 -7.211 -14.016 1.00 14.41 C ATOM 439 O GLY A 24 14.494 -6.451 -14.184 1.00 44.53 O ATOM 0 H GLY A 24 12.238 -9.947 -12.879 1.00 72.30 H new ATOM 0 HA2 GLY A 24 14.553 -8.481 -12.623 1.00 12.33 H new ATOM 0 HA3 GLY A 24 14.019 -9.295 -14.080 1.00 12.33 H new ATOM 443 N TYR A 25 12.306 -6.920 -14.409 1.00 53.53 N ATOM 444 CA TYR A 25 11.993 -5.663 -15.079 1.00 43.41 C ATOM 445 C TYR A 25 11.905 -4.517 -14.075 1.00 22.51 C ATOM 446 O TYR A 25 12.257 -3.378 -14.381 1.00 51.33 O ATOM 447 CB TYR A 25 10.677 -5.784 -15.848 1.00 54.20 C ATOM 448 CG TYR A 25 10.841 -6.335 -17.246 1.00 75.14 C ATOM 449 CD1 TYR A 25 11.554 -7.506 -17.473 1.00 53.13 C ATOM 450 CD2 TYR A 25 10.283 -5.685 -18.341 1.00 24.14 C ATOM 451 CE1 TYR A 25 11.707 -8.013 -18.749 1.00 71.12 C ATOM 452 CE2 TYR A 25 10.430 -6.186 -19.620 1.00 2.23 C ATOM 453 CZ TYR A 25 11.143 -7.350 -19.819 1.00 12.21 C ATOM 454 OH TYR A 25 11.292 -7.851 -21.092 1.00 5.03 O ATOM 0 H TYR A 25 11.505 -7.537 -14.275 1.00 53.53 H new ATOM 0 HA TYR A 25 12.798 -5.446 -15.781 1.00 43.41 H new ATOM 0 HB2 TYR A 25 9.998 -6.428 -15.290 1.00 54.20 H new ATOM 0 HB3 TYR A 25 10.208 -4.802 -15.906 1.00 54.20 H new ATOM 0 HD1 TYR A 25 11.996 -8.029 -16.638 1.00 53.13 H new ATOM 0 HD2 TYR A 25 9.725 -4.773 -18.189 1.00 24.14 H new ATOM 0 HE1 TYR A 25 12.265 -8.924 -18.908 1.00 71.12 H new ATOM 0 HE2 TYR A 25 9.989 -5.669 -20.460 1.00 2.23 H new ATOM 0 HH TYR A 25 10.833 -7.265 -21.730 1.00 5.03 H new ATOM 464 N THR A 26 11.433 -4.829 -12.872 1.00 21.13 N ATOM 465 CA THR A 26 11.297 -3.828 -11.821 1.00 64.11 C ATOM 466 C THR A 26 12.636 -3.556 -11.145 1.00 2.10 C ATOM 467 O THR A 26 12.961 -2.411 -10.827 1.00 24.22 O ATOM 468 CB THR A 26 10.277 -4.268 -10.755 1.00 14.33 C ATOM 469 OG1 THR A 26 10.028 -5.674 -10.864 1.00 43.34 O ATOM 470 CG2 THR A 26 8.970 -3.503 -10.908 1.00 63.44 C ATOM 0 H THR A 26 11.138 -5.767 -12.601 1.00 21.13 H new ATOM 0 HA THR A 26 10.941 -2.915 -12.298 1.00 64.11 H new ATOM 0 HB THR A 26 10.695 -4.049 -9.773 1.00 14.33 H new ATOM 0 HG1 THR A 26 10.880 -6.152 -10.945 1.00 43.34 H new ATOM 0 HG21 THR A 26 8.265 -3.831 -10.144 1.00 63.44 H new ATOM 0 HG22 THR A 26 9.158 -2.435 -10.794 1.00 63.44 H new ATOM 0 HG23 THR A 26 8.550 -3.694 -11.895 1.00 63.44 H new ATOM 478 N LEU A 27 13.410 -4.614 -10.928 1.00 40.32 N ATOM 479 CA LEU A 27 14.716 -4.489 -10.290 1.00 12.52 C ATOM 480 C LEU A 27 15.656 -3.635 -11.135 1.00 54.21 C ATOM 481 O LEU A 27 16.516 -2.931 -10.606 1.00 31.13 O ATOM 482 CB LEU A 27 15.329 -5.871 -10.063 1.00 64.34 C ATOM 483 CG LEU A 27 15.607 -6.253 -8.609 1.00 13.42 C ATOM 484 CD1 LEU A 27 15.474 -7.755 -8.416 1.00 61.33 C ATOM 485 CD2 LEU A 27 16.990 -5.779 -8.188 1.00 23.21 C ATOM 0 H LEU A 27 13.156 -5.568 -11.184 1.00 40.32 H new ATOM 0 HA LEU A 27 14.577 -3.998 -9.327 1.00 12.52 H new ATOM 0 HB2 LEU A 27 14.661 -6.617 -10.492 1.00 64.34 H new ATOM 0 HB3 LEU A 27 16.266 -5.926 -10.617 1.00 64.34 H new ATOM 0 HG LEU A 27 14.868 -5.760 -7.977 1.00 13.42 H new ATOM 0 HD11 LEU A 27 15.676 -8.007 -7.375 1.00 61.33 H new ATOM 0 HD12 LEU A 27 14.462 -8.067 -8.676 1.00 61.33 H new ATOM 0 HD13 LEU A 27 16.189 -8.269 -9.059 1.00 61.33 H new ATOM 0 HD21 LEU A 27 17.171 -6.060 -7.150 1.00 23.21 H new ATOM 0 HD22 LEU A 27 17.743 -6.242 -8.825 1.00 23.21 H new ATOM 0 HD23 LEU A 27 17.049 -4.695 -8.286 1.00 23.21 H new ATOM 497 N ARG A 28 15.484 -3.701 -12.451 1.00 54.43 N ATOM 498 CA ARG A 28 16.316 -2.933 -13.370 1.00 13.11 C ATOM 499 C ARG A 28 15.519 -1.798 -14.007 1.00 35.42 C ATOM 500 O ARG A 28 16.061 -0.731 -14.295 1.00 72.52 O ATOM 501 CB ARG A 28 16.885 -3.844 -14.459 1.00 22.23 C ATOM 502 CG ARG A 28 18.274 -4.376 -14.143 1.00 52.33 C ATOM 503 CD ARG A 28 18.208 -5.708 -13.413 1.00 11.21 C ATOM 504 NE ARG A 28 19.026 -6.729 -14.062 1.00 1.24 N ATOM 505 CZ ARG A 28 18.902 -8.030 -13.825 1.00 74.01 C ATOM 506 NH1 ARG A 28 17.997 -8.466 -12.960 1.00 75.41 N ATOM 507 NH2 ARG A 28 19.683 -8.898 -14.455 1.00 42.21 N ATOM 0 H ARG A 28 14.776 -4.278 -12.905 1.00 54.43 H new ATOM 0 HA ARG A 28 17.139 -2.501 -12.800 1.00 13.11 H new ATOM 0 HB2 ARG A 28 16.208 -4.685 -14.608 1.00 22.23 H new ATOM 0 HB3 ARG A 28 16.921 -3.294 -15.399 1.00 22.23 H new ATOM 0 HG2 ARG A 28 18.838 -4.494 -15.068 1.00 52.33 H new ATOM 0 HG3 ARG A 28 18.812 -3.651 -13.532 1.00 52.33 H new ATOM 0 HD2 ARG A 28 18.543 -5.575 -12.384 1.00 11.21 H new ATOM 0 HD3 ARG A 28 17.173 -6.047 -13.369 1.00 11.21 H new ATOM 0 HE ARG A 28 19.731 -6.426 -14.734 1.00 1.24 H new ATOM 0 HH11 ARG A 28 17.394 -7.802 -12.475 1.00 75.41 H new ATOM 0 HH12 ARG A 28 17.904 -9.466 -12.780 1.00 75.41 H new ATOM 0 HH21 ARG A 28 20.380 -8.566 -15.122 1.00 42.21 H new ATOM 0 HH22 ARG A 28 19.587 -9.897 -14.272 1.00 42.21 H new