USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.0014) USER MOD Single : A 18 GLN : amide:sc= -3.74! C(o=-3.7!,f=-6.5!) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.685 USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -0.132 (180deg=-1.45!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -3:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc= -2.99 X(o=-3,f=-3.1) USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= -0.29 (180deg=-1.27!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0042 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -134:sc= -0.0787 (180deg=-1.47!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0162 X(o=-0.016,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -156:sc= -0.158 (180deg=-0.868) USER MOD Single : A 53 THR OG1 : rot 94:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.091 -10.427 -0.174 1.00 0.00 N ATOM 180 CA SER A 15 -8.294 -10.419 0.649 1.00 0.00 C ATOM 181 C SER A 15 -8.209 -9.341 1.726 1.00 0.00 C ATOM 182 O SER A 15 -7.122 -8.887 2.080 1.00 0.00 O ATOM 183 CB SER A 15 -8.503 -11.789 1.297 1.00 0.00 C ATOM 184 OG SER A 15 -9.837 -11.940 1.750 1.00 0.00 O ATOM 0 HA SER A 15 -9.144 -10.197 0.004 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.268 -12.574 0.578 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.815 -11.907 2.134 1.00 0.00 H new ATOM 0 HG SER A 15 -9.946 -12.824 2.159 1.00 0.00 H new ATOM 190 N ASN A 16 -9.365 -8.937 2.242 1.00 0.00 N ATOM 191 CA ASN A 16 -9.423 -7.913 3.279 1.00 0.00 C ATOM 192 C ASN A 16 -8.476 -8.247 4.427 1.00 0.00 C ATOM 193 O ASN A 16 -7.562 -7.482 4.735 1.00 0.00 O ATOM 194 CB ASN A 16 -10.852 -7.770 3.805 1.00 0.00 C ATOM 195 CG ASN A 16 -10.896 -7.218 5.217 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.292 -7.910 6.155 1.00 0.00 O ATOM 197 ND2 ASN A 16 -10.487 -5.964 5.374 1.00 0.00 N ATOM 0 H ASN A 16 -10.274 -9.303 1.959 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.110 -6.967 2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.416 -7.113 3.143 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.344 -8.743 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.493 -5.538 6.301 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.167 -5.427 4.568 1.00 0.00 H new ATOM 204 N ASP A 17 -8.702 -9.395 5.057 1.00 0.00 N ATOM 205 CA ASP A 17 -7.869 -9.832 6.171 1.00 0.00 C ATOM 206 C ASP A 17 -6.425 -10.038 5.722 1.00 0.00 C ATOM 207 O ASP A 17 -5.495 -9.515 6.334 1.00 0.00 O ATOM 208 CB ASP A 17 -8.419 -11.128 6.770 1.00 0.00 C ATOM 209 CG ASP A 17 -7.331 -11.995 7.372 1.00 0.00 C ATOM 210 OD1 ASP A 17 -6.655 -12.715 6.608 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.156 -11.954 8.608 1.00 0.00 O ATOM 0 H ASP A 17 -9.455 -10.039 4.815 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.887 -9.053 6.933 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.154 -10.887 7.538 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.941 -11.690 5.995 1.00 0.00 H new ATOM 216 N GLN A 18 -6.248 -10.804 4.651 1.00 0.00 N ATOM 217 CA GLN A 18 -4.917 -11.081 4.121 1.00 0.00 C ATOM 218 C GLN A 18 -4.073 -9.811 4.082 1.00 0.00 C ATOM 219 O GLN A 18 -2.986 -9.757 4.659 1.00 0.00 O ATOM 220 CB GLN A 18 -5.018 -11.684 2.719 1.00 0.00 C ATOM 221 CG GLN A 18 -5.383 -13.159 2.717 1.00 0.00 C ATOM 222 CD GLN A 18 -5.747 -13.668 1.336 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.913 -12.887 0.398 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.874 -14.983 1.203 1.00 0.00 N ATOM 0 H GLN A 18 -7.008 -11.244 4.133 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.432 -11.799 4.782 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.765 -11.132 2.148 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.065 -11.553 2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.544 -13.738 3.104 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.222 -13.323 3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.727 -15.593 2.007 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.118 -15.383 0.297 1.00 0.00 H new ATOM 233 N THR A 19 -4.579 -8.790 3.398 1.00 0.00 N ATOM 234 CA THR A 19 -3.871 -7.521 3.282 1.00 0.00 C ATOM 235 C THR A 19 -3.496 -6.974 4.654 1.00 0.00 C ATOM 236 O THR A 19 -2.323 -6.721 4.932 1.00 0.00 O ATOM 237 CB THR A 19 -4.718 -6.472 2.537 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.103 -6.974 1.253 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.943 -5.173 2.368 1.00 0.00 C ATOM 0 H THR A 19 -5.477 -8.817 2.916 1.00 0.00 H new ATOM 0 HA THR A 19 -2.963 -7.716 2.711 1.00 0.00 H new ATOM 0 HB THR A 19 -5.611 -6.271 3.129 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.811 -7.642 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.561 -4.447 1.839 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.677 -4.778 3.348 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.035 -5.363 1.795 1.00 0.00 H new ATOM 247 N ILE A 20 -4.497 -6.795 5.509 1.00 0.00 N ATOM 248 CA ILE A 20 -4.270 -6.279 6.853 1.00 0.00 C ATOM 249 C ILE A 20 -2.989 -6.849 7.452 1.00 0.00 C ATOM 250 O ILE A 20 -2.065 -6.108 7.786 1.00 0.00 O ATOM 251 CB ILE A 20 -5.449 -6.606 7.788 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.719 -5.897 7.311 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.119 -6.206 9.218 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.994 -6.595 7.728 1.00 0.00 C ATOM 0 H ILE A 20 -5.473 -7.000 5.295 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.177 -5.197 6.763 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.624 -7.682 7.764 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.726 -4.880 7.703 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.696 -5.820 6.224 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.962 -6.444 9.866 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.238 -6.752 9.554 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.920 -5.135 9.260 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.853 -6.037 7.355 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.009 -7.603 7.314 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.040 -6.649 8.816 1.00 0.00 H new ATOM 266 N GLU A 21 -2.940 -8.171 7.582 1.00 0.00 N ATOM 267 CA GLU A 21 -1.770 -8.841 8.140 1.00 0.00 C ATOM 268 C GLU A 21 -0.540 -8.599 7.270 1.00 0.00 C ATOM 269 O GLU A 21 0.518 -8.207 7.766 1.00 0.00 O ATOM 270 CB GLU A 21 -2.029 -10.343 8.271 1.00 0.00 C ATOM 271 CG GLU A 21 -3.117 -10.688 9.273 1.00 0.00 C ATOM 272 CD GLU A 21 -4.504 -10.665 8.660 1.00 0.00 C ATOM 273 OE1 GLU A 21 -4.798 -11.544 7.824 1.00 0.00 O ATOM 274 OE2 GLU A 21 -5.295 -9.766 9.018 1.00 0.00 O ATOM 0 H GLU A 21 -3.696 -8.799 7.309 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.582 -8.425 9.130 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.306 -10.742 7.295 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.104 -10.838 8.567 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.923 -11.677 9.687 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.079 -9.982 10.103 1.00 0.00 H new ATOM 281 N LEU A 22 -0.684 -8.837 5.971 1.00 0.00 N ATOM 282 CA LEU A 22 0.415 -8.646 5.032 1.00 0.00 C ATOM 283 C LEU A 22 1.175 -7.359 5.336 1.00 0.00 C ATOM 284 O LEU A 22 2.377 -7.264 5.091 1.00 0.00 O ATOM 285 CB LEU A 22 -0.115 -8.613 3.597 1.00 0.00 C ATOM 286 CG LEU A 22 -0.421 -9.970 2.963 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.280 -9.796 1.720 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.868 -10.704 2.624 1.00 0.00 C ATOM 0 H LEU A 22 -1.551 -9.163 5.544 1.00 0.00 H new ATOM 0 HA LEU A 22 1.103 -9.485 5.140 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.025 -8.013 3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.616 -8.099 2.973 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.977 -10.569 3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.488 -10.772 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.219 -9.313 1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.750 -9.178 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.630 -11.668 2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.451 -10.109 1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.447 -10.862 3.534 1.00 0.00 H new ATOM 300 N GLU A 23 0.464 -6.372 5.873 1.00 0.00 N ATOM 301 CA GLU A 23 1.073 -5.091 6.212 1.00 0.00 C ATOM 302 C GLU A 23 1.719 -5.144 7.593 1.00 0.00 C ATOM 303 O GLU A 23 2.920 -4.916 7.739 1.00 0.00 O ATOM 304 CB GLU A 23 0.025 -3.976 6.169 1.00 0.00 C ATOM 305 CG GLU A 23 -0.619 -3.799 4.805 1.00 0.00 C ATOM 306 CD GLU A 23 -1.128 -2.388 4.579 1.00 0.00 C ATOM 307 OE1 GLU A 23 -1.574 -1.755 5.558 1.00 0.00 O ATOM 308 OE2 GLU A 23 -1.080 -1.918 3.423 1.00 0.00 O ATOM 0 H GLU A 23 -0.532 -6.435 6.082 1.00 0.00 H new ATOM 0 HA GLU A 23 1.848 -4.880 5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.752 -4.190 6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.493 -3.037 6.465 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.106 -4.048 4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.447 -4.501 4.705 1.00 0.00 H new ATOM 315 N LYS A 24 0.913 -5.445 8.606 1.00 0.00 N ATOM 316 CA LYS A 24 1.404 -5.529 9.976 1.00 0.00 C ATOM 317 C LYS A 24 2.713 -6.309 10.038 1.00 0.00 C ATOM 318 O LYS A 24 3.509 -6.134 10.961 1.00 0.00 O ATOM 319 CB LYS A 24 0.359 -6.195 10.874 1.00 0.00 C ATOM 320 CG LYS A 24 -0.921 -5.390 11.019 1.00 0.00 C ATOM 321 CD LYS A 24 -2.095 -6.272 11.408 1.00 0.00 C ATOM 322 CE LYS A 24 -2.159 -6.482 12.913 1.00 0.00 C ATOM 323 NZ LYS A 24 -1.107 -7.424 13.387 1.00 0.00 N ATOM 0 H LYS A 24 -0.084 -5.635 8.503 1.00 0.00 H new ATOM 0 HA LYS A 24 1.588 -4.515 10.332 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.116 -7.177 10.468 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.791 -6.356 11.862 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.781 -4.616 11.773 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.141 -4.883 10.079 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.023 -5.817 11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.008 -7.237 10.908 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.043 -5.523 13.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.141 -6.868 13.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.467 -7.967 14.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.854 -8.077 12.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.265 -6.887 13.677 1.00 0.00 H new ATOM 337 N LYS A 25 2.933 -7.168 9.049 1.00 0.00 N ATOM 338 CA LYS A 25 4.147 -7.972 8.988 1.00 0.00 C ATOM 339 C LYS A 25 5.316 -7.154 8.449 1.00 0.00 C ATOM 340 O LYS A 25 6.340 -7.001 9.116 1.00 0.00 O ATOM 341 CB LYS A 25 3.924 -9.204 8.108 1.00 0.00 C ATOM 342 CG LYS A 25 5.015 -10.253 8.242 1.00 0.00 C ATOM 343 CD LYS A 25 5.076 -10.817 9.652 1.00 0.00 C ATOM 344 CE LYS A 25 5.855 -12.122 9.697 1.00 0.00 C ATOM 345 NZ LYS A 25 5.550 -12.908 10.924 1.00 0.00 N ATOM 0 H LYS A 25 2.285 -7.325 8.277 1.00 0.00 H new ATOM 0 HA LYS A 25 4.389 -8.295 10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.965 -9.654 8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.860 -8.889 7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.833 -11.061 7.533 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.978 -9.813 7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.544 -10.090 10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.064 -10.983 10.023 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.617 -12.718 8.816 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.923 -11.909 9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.101 -13.790 10.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.801 -12.350 11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.535 -13.134 10.948 1.00 0.00 H new ATOM 359 N PHE A 26 5.156 -6.628 7.239 1.00 0.00 N ATOM 360 CA PHE A 26 6.198 -5.824 6.611 1.00 0.00 C ATOM 361 C PHE A 26 6.725 -4.767 7.577 1.00 0.00 C ATOM 362 O PHE A 26 7.906 -4.422 7.550 1.00 0.00 O ATOM 363 CB PHE A 26 5.661 -5.153 5.346 1.00 0.00 C ATOM 364 CG PHE A 26 6.498 -3.997 4.879 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.380 -2.753 5.478 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.403 -4.154 3.841 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.149 -1.687 5.049 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.174 -3.092 3.409 1.00 0.00 C ATOM 369 CZ PHE A 26 8.048 -1.857 4.014 1.00 0.00 C ATOM 0 H PHE A 26 4.315 -6.744 6.674 1.00 0.00 H new ATOM 0 HA PHE A 26 7.020 -6.486 6.341 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.602 -5.894 4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.645 -4.804 5.533 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.680 -2.615 6.289 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.507 -5.118 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.047 -0.722 5.523 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.875 -3.228 2.599 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.651 -1.026 3.679 1.00 0.00 H new ATOM 379 N GLU A 27 5.841 -4.257 8.428 1.00 0.00 N ATOM 380 CA GLU A 27 6.217 -3.238 9.401 1.00 0.00 C ATOM 381 C GLU A 27 7.284 -3.765 10.355 1.00 0.00 C ATOM 382 O GLU A 27 8.310 -3.120 10.576 1.00 0.00 O ATOM 383 CB GLU A 27 4.990 -2.780 10.192 1.00 0.00 C ATOM 384 CG GLU A 27 3.810 -2.394 9.317 1.00 0.00 C ATOM 385 CD GLU A 27 3.868 -0.948 8.864 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.978 -0.469 8.550 1.00 0.00 O ATOM 387 OE2 GLU A 27 2.804 -0.295 8.824 1.00 0.00 O ATOM 0 H GLU A 27 4.860 -4.533 8.464 1.00 0.00 H new ATOM 0 HA GLU A 27 6.628 -2.387 8.858 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.684 -3.579 10.867 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.266 -1.927 10.812 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.783 -3.044 8.442 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.884 -2.562 9.867 1.00 0.00 H new ATOM 394 N THR A 28 7.035 -4.942 10.920 1.00 0.00 N ATOM 395 CA THR A 28 7.973 -5.556 11.853 1.00 0.00 C ATOM 396 C THR A 28 9.212 -6.069 11.128 1.00 0.00 C ATOM 397 O THR A 28 10.279 -6.206 11.726 1.00 0.00 O ATOM 398 CB THR A 28 7.320 -6.722 12.619 1.00 0.00 C ATOM 399 OG1 THR A 28 6.759 -7.662 11.696 1.00 0.00 O ATOM 400 CG2 THR A 28 6.235 -6.214 13.556 1.00 0.00 C ATOM 0 H THR A 28 6.192 -5.490 10.748 1.00 0.00 H new ATOM 0 HA THR A 28 8.265 -4.783 12.563 1.00 0.00 H new ATOM 0 HB THR A 28 8.090 -7.213 13.214 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.870 -7.328 10.781 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.789 -7.055 14.086 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.671 -5.522 14.276 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.467 -5.700 12.978 1.00 0.00 H new ATOM 408 N GLN A 29 9.064 -6.351 9.838 1.00 0.00 N ATOM 409 CA GLN A 29 10.172 -6.849 9.033 1.00 0.00 C ATOM 410 C GLN A 29 9.950 -6.547 7.554 1.00 0.00 C ATOM 411 O GLN A 29 9.039 -7.090 6.929 1.00 0.00 O ATOM 412 CB GLN A 29 10.343 -8.355 9.238 1.00 0.00 C ATOM 413 CG GLN A 29 11.781 -8.829 9.096 1.00 0.00 C ATOM 414 CD GLN A 29 11.889 -10.336 8.978 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.211 -11.077 9.690 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.745 -10.800 8.074 1.00 0.00 N ATOM 0 H GLN A 29 8.187 -6.243 9.328 1.00 0.00 H new ATOM 0 HA GLN A 29 11.080 -6.340 9.357 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.977 -8.622 10.229 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.722 -8.884 8.516 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.227 -8.366 8.215 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.357 -8.494 9.958 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.287 -10.150 7.505 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.860 -11.806 7.949 1.00 0.00 H new ATOM 425 N LYS A 30 10.788 -5.678 7.000 1.00 0.00 N ATOM 426 CA LYS A 30 10.685 -5.304 5.594 1.00 0.00 C ATOM 427 C LYS A 30 10.598 -6.542 4.707 1.00 0.00 C ATOM 428 O LYS A 30 9.878 -6.552 3.708 1.00 0.00 O ATOM 429 CB LYS A 30 11.887 -4.452 5.182 1.00 0.00 C ATOM 430 CG LYS A 30 12.021 -3.165 5.977 1.00 0.00 C ATOM 431 CD LYS A 30 11.053 -2.102 5.485 1.00 0.00 C ATOM 432 CE LYS A 30 10.696 -1.119 6.589 1.00 0.00 C ATOM 433 NZ LYS A 30 10.186 -1.812 7.805 1.00 0.00 N ATOM 0 H LYS A 30 11.547 -5.219 7.503 1.00 0.00 H new ATOM 0 HA LYS A 30 9.773 -4.721 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.797 -5.040 5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.803 -4.208 4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.835 -3.367 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.042 -2.793 5.899 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.497 -1.564 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.146 -2.579 5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.575 -0.530 6.849 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.941 -0.422 6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.525 -1.187 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.694 -2.685 7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.983 -2.049 8.430 1.00 0.00 H new ATOM 447 N TYR A 31 11.333 -7.584 5.079 1.00 0.00 N ATOM 448 CA TYR A 31 11.339 -8.826 4.316 1.00 0.00 C ATOM 449 C TYR A 31 11.132 -10.029 5.232 1.00 0.00 C ATOM 450 O TYR A 31 11.021 -9.885 6.450 1.00 0.00 O ATOM 451 CB TYR A 31 12.655 -8.974 3.552 1.00 0.00 C ATOM 452 CG TYR A 31 12.688 -8.208 2.248 1.00 0.00 C ATOM 453 CD1 TYR A 31 12.548 -6.826 2.228 1.00 0.00 C ATOM 454 CD2 TYR A 31 12.859 -8.868 1.037 1.00 0.00 C ATOM 455 CE1 TYR A 31 12.577 -6.123 1.039 1.00 0.00 C ATOM 456 CE2 TYR A 31 12.890 -8.173 -0.156 1.00 0.00 C ATOM 457 CZ TYR A 31 12.748 -6.801 -0.150 1.00 0.00 C ATOM 458 OH TYR A 31 12.778 -6.104 -1.336 1.00 0.00 O ATOM 0 H TYR A 31 11.932 -7.593 5.904 1.00 0.00 H new ATOM 0 HA TYR A 31 10.515 -8.788 3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.474 -8.632 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.830 -10.030 3.348 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.414 -6.292 3.157 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.969 -9.942 1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.466 -5.049 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.025 -8.701 -1.089 1.00 0.00 H new ATOM 0 HH TYR A 31 12.907 -6.729 -2.080 1.00 0.00 H new ATOM 468 N LEU A 32 11.082 -11.215 4.637 1.00 0.00 N ATOM 469 CA LEU A 32 10.889 -12.445 5.398 1.00 0.00 C ATOM 470 C LEU A 32 11.591 -13.619 4.722 1.00 0.00 C ATOM 471 O LEU A 32 11.371 -13.891 3.542 1.00 0.00 O ATOM 472 CB LEU A 32 9.397 -12.747 5.548 1.00 0.00 C ATOM 473 CG LEU A 32 8.545 -11.633 6.157 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.117 -11.710 5.641 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.570 -11.713 7.677 1.00 0.00 C ATOM 0 H LEU A 32 11.172 -11.352 3.630 1.00 0.00 H new ATOM 0 HA LEU A 32 11.326 -12.304 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.995 -12.988 4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.287 -13.639 6.164 1.00 0.00 H new ATOM 0 HG LEU A 32 8.967 -10.674 5.856 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.526 -10.909 6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.116 -11.603 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.684 -12.673 5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.958 -10.913 8.094 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.174 -12.677 7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.596 -11.607 8.030 1.00 0.00 H new ATOM 487 N SER A 33 12.435 -14.313 5.480 1.00 0.00 N ATOM 488 CA SER A 33 13.171 -15.457 4.954 1.00 0.00 C ATOM 489 C SER A 33 12.214 -16.537 4.458 1.00 0.00 C ATOM 490 O SER A 33 11.062 -16.624 4.883 1.00 0.00 O ATOM 491 CB SER A 33 14.096 -16.032 6.028 1.00 0.00 C ATOM 492 OG SER A 33 14.745 -14.999 6.749 1.00 0.00 O ATOM 0 H SER A 33 12.626 -14.103 6.460 1.00 0.00 H new ATOM 0 HA SER A 33 13.773 -15.115 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.520 -16.652 6.715 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.840 -16.678 5.563 1.00 0.00 H new ATOM 0 HG SER A 33 15.329 -15.393 7.430 1.00 0.00 H new ATOM 498 N PRO A 34 12.701 -17.380 3.536 1.00 0.00 N ATOM 499 CA PRO A 34 11.907 -18.470 2.962 1.00 0.00 C ATOM 500 C PRO A 34 11.187 -19.287 4.030 1.00 0.00 C ATOM 501 O PRO A 34 10.010 -19.624 3.899 1.00 0.00 O ATOM 502 CB PRO A 34 12.951 -19.330 2.245 1.00 0.00 C ATOM 503 CG PRO A 34 14.058 -18.388 1.919 1.00 0.00 C ATOM 504 CD PRO A 34 14.066 -17.335 2.984 1.00 0.00 C ATOM 0 HA PRO A 34 11.118 -18.099 2.308 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.298 -20.144 2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.539 -19.784 1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.013 -18.912 1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.907 -17.941 0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.814 -17.546 3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.299 -16.353 2.573 1.00 0.00 H new ATOM 512 N PRO A 35 11.908 -19.614 5.113 1.00 0.00 N ATOM 513 CA PRO A 35 11.357 -20.395 6.225 1.00 0.00 C ATOM 514 C PRO A 35 10.003 -19.868 6.688 1.00 0.00 C ATOM 515 O PRO A 35 9.068 -20.638 6.902 1.00 0.00 O ATOM 516 CB PRO A 35 12.403 -20.226 7.329 1.00 0.00 C ATOM 517 CG PRO A 35 13.677 -19.952 6.606 1.00 0.00 C ATOM 518 CD PRO A 35 13.316 -19.246 5.336 1.00 0.00 C ATOM 0 HA PRO A 35 11.177 -21.433 5.945 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.143 -19.406 7.998 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.481 -21.124 7.941 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.341 -19.337 7.214 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.207 -20.880 6.394 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.436 -18.167 5.431 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.948 -19.566 4.508 1.00 0.00 H new ATOM 526 N GLU A 36 9.906 -18.551 6.840 1.00 0.00 N ATOM 527 CA GLU A 36 8.666 -17.922 7.279 1.00 0.00 C ATOM 528 C GLU A 36 7.696 -17.761 6.112 1.00 0.00 C ATOM 529 O GLU A 36 6.633 -18.382 6.085 1.00 0.00 O ATOM 530 CB GLU A 36 8.954 -16.558 7.909 1.00 0.00 C ATOM 531 CG GLU A 36 10.148 -16.562 8.849 1.00 0.00 C ATOM 532 CD GLU A 36 9.771 -16.938 10.269 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.207 -16.081 10.981 1.00 0.00 O ATOM 534 OE2 GLU A 36 10.039 -18.091 10.668 1.00 0.00 O ATOM 0 H GLU A 36 10.671 -17.899 6.666 1.00 0.00 H new ATOM 0 HA GLU A 36 8.206 -18.568 8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.129 -15.831 7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.072 -16.227 8.457 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.896 -17.263 8.478 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.609 -15.574 8.849 1.00 0.00 H new ATOM 541 N ARG A 37 8.069 -16.922 5.152 1.00 0.00 N ATOM 542 CA ARG A 37 7.231 -16.677 3.983 1.00 0.00 C ATOM 543 C ARG A 37 6.478 -17.942 3.580 1.00 0.00 C ATOM 544 O ARG A 37 5.331 -17.879 3.136 1.00 0.00 O ATOM 545 CB ARG A 37 8.084 -16.184 2.813 1.00 0.00 C ATOM 546 CG ARG A 37 7.311 -15.345 1.808 1.00 0.00 C ATOM 547 CD ARG A 37 8.169 -14.988 0.604 1.00 0.00 C ATOM 548 NE ARG A 37 8.902 -16.143 0.093 1.00 0.00 N ATOM 549 CZ ARG A 37 10.084 -16.529 0.561 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.662 -15.856 1.547 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.689 -17.590 0.044 1.00 0.00 N ATOM 0 H ARG A 37 8.945 -16.400 5.160 1.00 0.00 H new ATOM 0 HA ARG A 37 6.503 -15.908 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.915 -15.596 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.515 -17.044 2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.428 -15.893 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.959 -14.432 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.536 -14.582 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.874 -14.204 0.881 1.00 0.00 H new ATOM 0 HE ARG A 37 8.484 -16.683 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.199 -15.040 1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.569 -16.154 1.905 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.247 -18.110 -0.714 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.596 -17.885 0.404 1.00 0.00 H new ATOM 565 N LYS A 38 7.130 -19.088 3.737 1.00 0.00 N ATOM 566 CA LYS A 38 6.523 -20.368 3.391 1.00 0.00 C ATOM 567 C LYS A 38 5.324 -20.662 4.287 1.00 0.00 C ATOM 568 O LYS A 38 4.243 -20.995 3.803 1.00 0.00 O ATOM 569 CB LYS A 38 7.553 -21.494 3.512 1.00 0.00 C ATOM 570 CG LYS A 38 8.463 -21.619 2.303 1.00 0.00 C ATOM 571 CD LYS A 38 9.654 -22.517 2.592 1.00 0.00 C ATOM 572 CE LYS A 38 10.823 -22.206 1.670 1.00 0.00 C ATOM 573 NZ LYS A 38 11.848 -23.286 1.691 1.00 0.00 N ATOM 0 H LYS A 38 8.080 -19.157 4.102 1.00 0.00 H new ATOM 0 HA LYS A 38 6.177 -20.310 2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.163 -21.323 4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.030 -22.439 3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.899 -22.021 1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.815 -20.631 2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.964 -22.390 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.362 -23.560 2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.457 -22.072 0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.282 -21.264 1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.628 -23.037 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.216 -23.397 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.417 -24.180 1.380 1.00 0.00 H new ATOM 587 N ARG A 39 5.524 -20.536 5.595 1.00 0.00 N ATOM 588 CA ARG A 39 4.459 -20.788 6.558 1.00 0.00 C ATOM 589 C ARG A 39 3.387 -19.705 6.478 1.00 0.00 C ATOM 590 O ARG A 39 2.195 -19.985 6.620 1.00 0.00 O ATOM 591 CB ARG A 39 5.030 -20.851 7.976 1.00 0.00 C ATOM 592 CG ARG A 39 6.007 -21.996 8.188 1.00 0.00 C ATOM 593 CD ARG A 39 6.698 -21.896 9.540 1.00 0.00 C ATOM 594 NE ARG A 39 7.126 -23.202 10.034 1.00 0.00 N ATOM 595 CZ ARG A 39 7.324 -23.472 11.319 1.00 0.00 C ATOM 596 NH1 ARG A 39 7.131 -22.533 12.235 1.00 0.00 N ATOM 597 NH2 ARG A 39 7.714 -24.685 11.690 1.00 0.00 N ATOM 0 H ARG A 39 6.413 -20.261 6.012 1.00 0.00 H new ATOM 0 HA ARG A 39 4.002 -21.747 6.314 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.533 -19.910 8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.208 -20.949 8.686 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.477 -22.946 8.119 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.755 -21.990 7.395 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.563 -21.238 9.457 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.019 -21.440 10.261 1.00 0.00 H new ATOM 0 HE ARG A 39 7.281 -23.947 9.355 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.830 -21.600 11.953 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.284 -22.744 13.221 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.862 -25.410 10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.866 -24.892 12.677 1.00 0.00 H new ATOM 611 N LEU A 40 3.817 -18.469 6.252 1.00 0.00 N ATOM 612 CA LEU A 40 2.893 -17.344 6.153 1.00 0.00 C ATOM 613 C LEU A 40 1.880 -17.567 5.035 1.00 0.00 C ATOM 614 O LEU A 40 0.675 -17.422 5.239 1.00 0.00 O ATOM 615 CB LEU A 40 3.665 -16.046 5.906 1.00 0.00 C ATOM 616 CG LEU A 40 2.882 -14.750 6.117 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.597 -14.532 7.594 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.645 -13.566 5.539 1.00 0.00 C ATOM 0 H LEU A 40 4.799 -18.220 6.134 1.00 0.00 H new ATOM 0 HA LEU A 40 2.353 -17.265 7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.534 -16.033 6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.039 -16.058 4.882 1.00 0.00 H new ATOM 0 HG LEU A 40 1.930 -14.835 5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.039 -13.605 7.724 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.009 -15.366 7.978 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.538 -14.469 8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.073 -12.652 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.612 -13.480 6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.797 -13.718 4.470 1.00 0.00 H new ATOM 630 N ALA A 41 2.377 -17.923 3.855 1.00 0.00 N ATOM 631 CA ALA A 41 1.514 -18.171 2.707 1.00 0.00 C ATOM 632 C ALA A 41 0.422 -19.179 3.048 1.00 0.00 C ATOM 633 O ALA A 41 -0.632 -19.206 2.412 1.00 0.00 O ATOM 634 CB ALA A 41 2.337 -18.662 1.525 1.00 0.00 C ATOM 0 H ALA A 41 3.372 -18.046 3.669 1.00 0.00 H new ATOM 0 HA ALA A 41 1.033 -17.231 2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.680 -18.843 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.076 -17.907 1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.845 -19.588 1.795 1.00 0.00 H new ATOM 640 N LYS A 42 0.680 -20.007 4.054 1.00 0.00 N ATOM 641 CA LYS A 42 -0.281 -21.017 4.481 1.00 0.00 C ATOM 642 C LYS A 42 -1.251 -20.445 5.509 1.00 0.00 C ATOM 643 O LYS A 42 -2.404 -20.865 5.589 1.00 0.00 O ATOM 644 CB LYS A 42 0.448 -22.227 5.070 1.00 0.00 C ATOM 645 CG LYS A 42 -0.477 -23.226 5.742 1.00 0.00 C ATOM 646 CD LYS A 42 -1.221 -24.072 4.722 1.00 0.00 C ATOM 647 CE LYS A 42 -2.453 -24.724 5.330 1.00 0.00 C ATOM 648 NZ LYS A 42 -2.093 -25.778 6.319 1.00 0.00 N ATOM 0 H LYS A 42 1.548 -19.999 4.590 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.850 -21.333 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.998 -22.731 4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.183 -21.880 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.102 -23.874 6.400 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.194 -22.695 6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.517 -23.449 3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.556 -24.842 4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.064 -23.963 5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.060 -25.162 4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.960 -26.198 6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.532 -26.517 5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.535 -25.356 7.089 1.00 0.00 H new ATOM 662 N MET A 43 -0.776 -19.482 6.293 1.00 0.00 N ATOM 663 CA MET A 43 -1.603 -18.851 7.315 1.00 0.00 C ATOM 664 C MET A 43 -2.610 -17.894 6.684 1.00 0.00 C ATOM 665 O MET A 43 -3.807 -17.962 6.967 1.00 0.00 O ATOM 666 CB MET A 43 -0.727 -18.098 8.318 1.00 0.00 C ATOM 667 CG MET A 43 -1.505 -17.141 9.206 1.00 0.00 C ATOM 668 SD MET A 43 -0.633 -16.749 10.735 1.00 0.00 S ATOM 669 CE MET A 43 0.129 -15.188 10.300 1.00 0.00 C ATOM 0 H MET A 43 0.177 -19.122 6.240 1.00 0.00 H new ATOM 0 HA MET A 43 -2.151 -19.635 7.839 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.205 -18.820 8.946 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.035 -17.539 7.775 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.701 -16.220 8.657 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.473 -17.580 9.447 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.173 -15.193 10.614 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.075 -15.045 9.221 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.396 -14.375 10.800 1.00 0.00 H new ATOM 679 N LEU A 44 -2.119 -17.004 5.829 1.00 0.00 N ATOM 680 CA LEU A 44 -2.976 -16.034 5.158 1.00 0.00 C ATOM 681 C LEU A 44 -3.586 -16.629 3.892 1.00 0.00 C ATOM 682 O LEU A 44 -4.296 -15.946 3.154 1.00 0.00 O ATOM 683 CB LEU A 44 -2.180 -14.774 4.810 1.00 0.00 C ATOM 684 CG LEU A 44 -1.358 -14.165 5.947 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.344 -13.173 5.400 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.270 -13.494 6.964 1.00 0.00 C ATOM 0 H LEU A 44 -1.131 -16.934 5.584 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.785 -15.769 5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.506 -15.010 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.875 -14.018 4.446 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.816 -14.967 6.449 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.232 -12.750 6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.329 -13.683 4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.865 -12.374 4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.668 -13.066 7.766 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.839 -12.703 6.476 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.957 -14.232 7.380 1.00 0.00 H new ATOM 698 N GLN A 45 -3.306 -17.905 3.650 1.00 0.00 N ATOM 699 CA GLN A 45 -3.829 -18.592 2.475 1.00 0.00 C ATOM 700 C GLN A 45 -3.336 -17.928 1.193 1.00 0.00 C ATOM 701 O GLN A 45 -4.090 -17.778 0.230 1.00 0.00 O ATOM 702 CB GLN A 45 -5.358 -18.603 2.503 1.00 0.00 C ATOM 703 CG GLN A 45 -5.940 -19.461 3.614 1.00 0.00 C ATOM 704 CD GLN A 45 -7.453 -19.396 3.671 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.143 -20.315 3.228 1.00 0.00 O ATOM 706 NE2 GLN A 45 -7.979 -18.306 4.217 1.00 0.00 N ATOM 0 H GLN A 45 -2.720 -18.484 4.252 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.466 -19.619 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.718 -17.581 2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.728 -18.965 1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.630 -20.496 3.469 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.530 -19.137 4.571 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.370 -17.569 4.572 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.992 -18.206 4.282 1.00 0.00 H new ATOM 715 N LEU A 46 -2.068 -17.532 1.187 1.00 0.00 N ATOM 716 CA LEU A 46 -1.475 -16.884 0.023 1.00 0.00 C ATOM 717 C LEU A 46 -0.403 -17.768 -0.605 1.00 0.00 C ATOM 718 O LEU A 46 -0.159 -18.885 -0.149 1.00 0.00 O ATOM 719 CB LEU A 46 -0.871 -15.535 0.419 1.00 0.00 C ATOM 720 CG LEU A 46 -1.820 -14.550 1.102 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.061 -13.323 1.582 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.944 -14.149 0.158 1.00 0.00 C ATOM 0 H LEU A 46 -1.431 -17.648 1.975 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.263 -16.722 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.028 -15.718 1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.471 -15.061 -0.478 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.260 -15.042 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.753 -12.633 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.293 -13.626 2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.592 -12.829 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.609 -13.448 0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.523 -13.676 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.506 -15.035 -0.136 1.00 0.00 H new ATOM 734 N SER A 47 0.236 -17.260 -1.654 1.00 0.00 N ATOM 735 CA SER A 47 1.282 -18.005 -2.347 1.00 0.00 C ATOM 736 C SER A 47 2.649 -17.371 -2.109 1.00 0.00 C ATOM 737 O SER A 47 2.772 -16.149 -2.028 1.00 0.00 O ATOM 738 CB SER A 47 0.988 -18.062 -3.847 1.00 0.00 C ATOM 739 OG SER A 47 0.179 -19.182 -4.166 1.00 0.00 O ATOM 0 H SER A 47 0.048 -16.336 -2.043 1.00 0.00 H new ATOM 0 HA SER A 47 1.297 -19.019 -1.948 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.485 -17.146 -4.157 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.924 -18.116 -4.403 1.00 0.00 H new ATOM 0 HG SER A 47 0.004 -19.195 -5.130 1.00 0.00 H new ATOM 745 N GLU A 48 3.673 -18.212 -1.998 1.00 0.00 N ATOM 746 CA GLU A 48 5.031 -17.734 -1.768 1.00 0.00 C ATOM 747 C GLU A 48 5.337 -16.523 -2.646 1.00 0.00 C ATOM 748 O GLU A 48 5.949 -15.555 -2.194 1.00 0.00 O ATOM 749 CB GLU A 48 6.041 -18.848 -2.047 1.00 0.00 C ATOM 750 CG GLU A 48 6.294 -19.753 -0.853 1.00 0.00 C ATOM 751 CD GLU A 48 7.207 -20.917 -1.186 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.337 -20.668 -1.657 1.00 0.00 O ATOM 753 OE2 GLU A 48 6.793 -22.076 -0.975 1.00 0.00 O ATOM 0 H GLU A 48 3.588 -19.226 -2.064 1.00 0.00 H new ATOM 0 HA GLU A 48 5.112 -17.434 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.682 -19.452 -2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.985 -18.401 -2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.736 -19.169 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.343 -20.136 -0.484 1.00 0.00 H new ATOM 760 N ARG A 49 4.908 -16.586 -3.902 1.00 0.00 N ATOM 761 CA ARG A 49 5.137 -15.497 -4.843 1.00 0.00 C ATOM 762 C ARG A 49 4.348 -14.255 -4.441 1.00 0.00 C ATOM 763 O ARG A 49 4.808 -13.129 -4.628 1.00 0.00 O ATOM 764 CB ARG A 49 4.745 -15.927 -6.258 1.00 0.00 C ATOM 765 CG ARG A 49 3.297 -15.625 -6.607 1.00 0.00 C ATOM 766 CD ARG A 49 2.819 -16.469 -7.779 1.00 0.00 C ATOM 767 NE ARG A 49 2.462 -17.824 -7.368 1.00 0.00 N ATOM 768 CZ ARG A 49 1.751 -18.656 -8.120 1.00 0.00 C ATOM 769 NH1 ARG A 49 1.325 -18.275 -9.316 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.466 -19.874 -7.677 1.00 0.00 N ATOM 0 H ARG A 49 4.400 -17.380 -4.291 1.00 0.00 H new ATOM 0 HA ARG A 49 6.199 -15.253 -4.825 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.395 -15.425 -6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.920 -16.998 -6.365 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.665 -15.814 -5.739 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.193 -14.568 -6.852 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.955 -15.991 -8.241 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.602 -16.514 -8.536 1.00 0.00 H new ATOM 0 HE ARG A 49 2.776 -18.149 -6.454 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.543 -17.340 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.779 -18.917 -9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.793 -20.172 -6.758 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.920 -20.512 -8.256 1.00 0.00 H new ATOM 784 N GLN A 50 3.159 -14.469 -3.887 1.00 0.00 N ATOM 785 CA GLN A 50 2.307 -13.366 -3.459 1.00 0.00 C ATOM 786 C GLN A 50 2.870 -12.695 -2.211 1.00 0.00 C ATOM 787 O GLN A 50 2.656 -11.504 -1.984 1.00 0.00 O ATOM 788 CB GLN A 50 0.887 -13.868 -3.187 1.00 0.00 C ATOM 789 CG GLN A 50 -0.019 -13.820 -4.406 1.00 0.00 C ATOM 790 CD GLN A 50 -1.491 -13.839 -4.041 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.211 -12.866 -4.268 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.945 -14.949 -3.471 1.00 0.00 N ATOM 0 H GLN A 50 2.764 -15.395 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 50 2.277 -12.630 -4.262 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.937 -14.894 -2.822 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.444 -13.268 -2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.198 -12.919 -4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.202 -14.670 -5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.312 -15.731 -3.302 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.926 -15.020 -3.202 1.00 0.00 H new ATOM 801 N VAL A 51 3.591 -13.467 -1.404 1.00 0.00 N ATOM 802 CA VAL A 51 4.186 -12.947 -0.179 1.00 0.00 C ATOM 803 C VAL A 51 5.589 -12.407 -0.436 1.00 0.00 C ATOM 804 O VAL A 51 6.081 -11.551 0.300 1.00 0.00 O ATOM 805 CB VAL A 51 4.257 -14.030 0.914 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.802 -13.447 2.209 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.888 -14.654 1.134 1.00 0.00 C ATOM 0 H VAL A 51 3.777 -14.455 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 51 3.545 -12.136 0.165 1.00 0.00 H new ATOM 0 HB VAL A 51 4.939 -14.813 0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.845 -14.227 2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.803 -13.052 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.149 -12.644 2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.956 -15.417 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.182 -13.883 1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.542 -15.110 0.206 1.00 0.00 H new ATOM 817 N LYS A 52 6.228 -12.911 -1.485 1.00 0.00 N ATOM 818 CA LYS A 52 7.574 -12.479 -1.842 1.00 0.00 C ATOM 819 C LYS A 52 7.530 -11.253 -2.749 1.00 0.00 C ATOM 820 O LYS A 52 8.471 -10.460 -2.786 1.00 0.00 O ATOM 821 CB LYS A 52 8.329 -13.614 -2.537 1.00 0.00 C ATOM 822 CG LYS A 52 8.160 -13.623 -4.047 1.00 0.00 C ATOM 823 CD LYS A 52 9.203 -12.755 -4.730 1.00 0.00 C ATOM 824 CE LYS A 52 10.453 -13.552 -5.072 1.00 0.00 C ATOM 825 NZ LYS A 52 11.403 -13.611 -3.927 1.00 0.00 N ATOM 0 H LYS A 52 5.835 -13.620 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 52 8.098 -12.211 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.390 -13.532 -2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.985 -14.567 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.238 -14.645 -4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.163 -13.266 -4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.783 -12.327 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.468 -11.922 -4.079 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.170 -14.564 -5.362 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.948 -13.100 -5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.365 -13.783 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.381 -12.709 -3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.128 -14.383 -3.287 1.00 0.00 H new ATOM 839 N THR A 53 6.429 -11.104 -3.481 1.00 0.00 N ATOM 840 CA THR A 53 6.262 -9.975 -4.387 1.00 0.00 C ATOM 841 C THR A 53 5.741 -8.748 -3.647 1.00 0.00 C ATOM 842 O THR A 53 6.345 -7.677 -3.702 1.00 0.00 O ATOM 843 CB THR A 53 5.295 -10.316 -5.536 1.00 0.00 C ATOM 844 OG1 THR A 53 5.834 -11.379 -6.331 1.00 0.00 O ATOM 845 CG2 THR A 53 5.044 -9.098 -6.412 1.00 0.00 C ATOM 0 H THR A 53 5.641 -11.751 -3.463 1.00 0.00 H new ATOM 0 HA THR A 53 7.245 -9.755 -4.802 1.00 0.00 H new ATOM 0 HB THR A 53 4.347 -10.633 -5.101 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.487 -12.237 -6.008 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.358 -9.364 -7.216 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.607 -8.301 -5.811 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.987 -8.755 -6.838 1.00 0.00 H new ATOM 853 N TRP A 54 4.619 -8.912 -2.957 1.00 0.00 N ATOM 854 CA TRP A 54 4.018 -7.816 -2.205 1.00 0.00 C ATOM 855 C TRP A 54 5.072 -7.065 -1.400 1.00 0.00 C ATOM 856 O TRP A 54 5.302 -5.875 -1.616 1.00 0.00 O ATOM 857 CB TRP A 54 2.928 -8.348 -1.272 1.00 0.00 C ATOM 858 CG TRP A 54 2.071 -7.268 -0.685 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.897 -6.787 -1.191 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.321 -6.535 0.519 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.403 -5.799 -0.374 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.257 -5.626 0.682 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.339 -6.558 1.476 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.186 -4.750 1.762 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.267 -5.688 2.547 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.196 -4.795 2.684 1.00 0.00 C ATOM 0 H TRP A 54 4.107 -9.792 -2.902 1.00 0.00 H new ATOM 0 HA TRP A 54 3.570 -7.122 -2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.296 -9.044 -1.823 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.394 -8.912 -0.464 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.426 -7.132 -2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.460 -5.279 -0.529 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.168 -7.244 1.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.363 -4.059 1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.050 -5.696 3.291 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.167 -4.129 3.534 1.00 0.00 H new ATOM 877 N PHE A 55 5.712 -7.768 -0.470 1.00 0.00 N ATOM 878 CA PHE A 55 6.742 -7.166 0.368 1.00 0.00 C ATOM 879 C PHE A 55 7.766 -6.418 -0.481 1.00 0.00 C ATOM 880 O PHE A 55 8.094 -5.265 -0.201 1.00 0.00 O ATOM 881 CB PHE A 55 7.442 -8.241 1.202 1.00 0.00 C ATOM 882 CG PHE A 55 6.647 -8.686 2.396 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.517 -9.472 2.239 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.030 -8.318 3.676 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.783 -9.883 3.336 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.301 -8.727 4.776 1.00 0.00 C ATOM 887 CZ PHE A 55 5.175 -9.509 4.606 1.00 0.00 C ATOM 0 H PHE A 55 5.535 -8.754 -0.278 1.00 0.00 H new ATOM 0 HA PHE A 55 6.260 -6.452 1.037 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.646 -9.105 0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.405 -7.858 1.539 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.206 -9.767 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.908 -7.705 3.815 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.904 -10.496 3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.611 -8.435 5.769 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.602 -9.827 5.465 1.00 0.00 H new