USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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: P 28 MET CE :methyl 150:sc= -0.044 (180deg=-0.597) USER MOD Set 1.2: P 29 SER OG : rot 180:sc= 0.0042 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.0017 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : P 12 GLN : amide:sc= 0.885 K(o=0.89,f=-0.27) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.633 K(o=0.63,f=-3.6!) USER MOD Single : P 23 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot -160:sc= 0.129 USER MOD Single : P 38 THR OG1 : rot -75:sc= 1.21 USER MOD Single : P 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0.238 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.013 -10.240 3.143 1.00 0.00 N ATOM 179 CA THR P 9 -1.203 -11.341 2.173 1.00 0.00 C ATOM 180 C THR P 9 -0.532 -11.044 0.824 1.00 0.00 C ATOM 181 O THR P 9 -0.178 -9.899 0.528 1.00 0.00 O ATOM 182 CB THR P 9 -2.684 -11.737 2.044 1.00 0.00 C ATOM 183 OG1 THR P 9 -2.781 -12.976 1.377 1.00 0.00 O ATOM 184 CG2 THR P 9 -3.552 -10.735 1.282 1.00 0.00 C ATOM 0 HA THR P 9 -0.691 -12.218 2.569 1.00 0.00 H new ATOM 0 HB THR P 9 -3.060 -11.776 3.066 1.00 0.00 H new ATOM 0 HG1 THR P 9 -3.724 -13.231 1.295 1.00 0.00 H new ATOM 0 HG21 THR P 9 -4.579 -11.099 1.242 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.528 -9.772 1.791 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.169 -10.619 0.268 1.00 0.00 H new ATOM 192 N SER P 10 -0.346 -12.068 -0.012 1.00 0.00 N ATOM 193 CA SER P 10 0.427 -12.002 -1.265 1.00 0.00 C ATOM 194 C SER P 10 -0.080 -10.948 -2.257 1.00 0.00 C ATOM 195 O SER P 10 0.728 -10.270 -2.888 1.00 0.00 O ATOM 196 CB SER P 10 0.449 -13.381 -1.936 1.00 0.00 C ATOM 197 OG SER P 10 -0.870 -13.839 -2.200 1.00 0.00 O ATOM 0 H SER P 10 -0.737 -12.993 0.164 1.00 0.00 H new ATOM 0 HA SER P 10 1.434 -11.694 -0.984 1.00 0.00 H new ATOM 0 HB2 SER P 10 1.013 -13.327 -2.867 1.00 0.00 H new ATOM 0 HB3 SER P 10 0.964 -14.095 -1.293 1.00 0.00 H new ATOM 0 HG SER P 10 -0.831 -14.719 -2.629 1.00 0.00 H new ATOM 203 N GLN P 11 -1.397 -10.734 -2.347 1.00 0.00 N ATOM 204 CA GLN P 11 -1.998 -9.712 -3.217 1.00 0.00 C ATOM 205 C GLN P 11 -1.674 -8.276 -2.759 1.00 0.00 C ATOM 206 O GLN P 11 -1.432 -7.398 -3.589 1.00 0.00 O ATOM 207 CB GLN P 11 -3.521 -9.926 -3.288 1.00 0.00 C ATOM 208 CG GLN P 11 -3.898 -11.265 -3.952 1.00 0.00 C ATOM 209 CD GLN P 11 -5.407 -11.481 -4.090 1.00 0.00 C ATOM 210 OE1 GLN P 11 -6.242 -10.679 -3.687 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.825 -12.588 -4.670 1.00 0.00 N ATOM 0 H GLN P 11 -2.083 -11.269 -1.814 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.562 -9.827 -4.209 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.937 -9.894 -2.281 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.974 -9.107 -3.846 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.442 -11.311 -4.941 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.475 -12.082 -3.367 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -5.149 -13.270 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.824 -12.762 -4.776 1.00 0.00 H new ATOM 220 N GLN P 12 -1.606 -8.039 -1.444 1.00 0.00 N ATOM 221 CA GLN P 12 -1.219 -6.745 -0.866 1.00 0.00 C ATOM 222 C GLN P 12 0.278 -6.485 -1.077 1.00 0.00 C ATOM 223 O GLN P 12 0.668 -5.404 -1.519 1.00 0.00 O ATOM 224 CB GLN P 12 -1.550 -6.718 0.636 1.00 0.00 C ATOM 225 CG GLN P 12 -3.046 -6.887 0.948 1.00 0.00 C ATOM 226 CD GLN P 12 -3.309 -7.061 2.444 1.00 0.00 C ATOM 227 OE1 GLN P 12 -2.586 -7.746 3.154 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.361 -6.483 2.977 1.00 0.00 N ATOM 0 H GLN P 12 -1.820 -8.748 -0.743 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.782 -5.960 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -0.993 -7.511 1.135 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.206 -5.773 1.057 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.592 -6.016 0.584 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.432 -7.753 0.410 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -4.975 -5.908 2.399 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.564 -6.609 3.969 1.00 0.00 H new ATOM 237 N LEU P 13 1.113 -7.501 -0.830 1.00 0.00 N ATOM 238 CA LEU P 13 2.564 -7.447 -1.046 1.00 0.00 C ATOM 239 C LEU P 13 2.919 -7.231 -2.528 1.00 0.00 C ATOM 240 O LEU P 13 3.842 -6.477 -2.830 1.00 0.00 O ATOM 241 CB LEU P 13 3.201 -8.740 -0.505 1.00 0.00 C ATOM 242 CG LEU P 13 3.118 -8.903 1.026 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.567 -10.308 1.426 1.00 0.00 C ATOM 244 CD2 LEU P 13 4.005 -7.893 1.758 1.00 0.00 C ATOM 0 H LEU P 13 0.794 -8.400 -0.468 1.00 0.00 H new ATOM 0 HA LEU P 13 2.965 -6.590 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.714 -9.594 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.249 -8.766 -0.804 1.00 0.00 H new ATOM 0 HG LEU P 13 2.080 -8.731 1.309 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.505 -10.415 2.509 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.920 -11.046 0.951 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.596 -10.467 1.104 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.916 -8.043 2.834 1.00 0.00 H new ATOM 0 HD22 LEU P 13 5.043 -8.034 1.456 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.689 -6.881 1.506 1.00 0.00 H new ATOM 256 N GLN P 14 2.162 -7.829 -3.454 1.00 0.00 N ATOM 257 CA GLN P 14 2.324 -7.629 -4.897 1.00 0.00 C ATOM 258 C GLN P 14 1.962 -6.198 -5.329 1.00 0.00 C ATOM 259 O GLN P 14 2.680 -5.612 -6.136 1.00 0.00 O ATOM 260 CB GLN P 14 1.492 -8.685 -5.645 1.00 0.00 C ATOM 261 CG GLN P 14 1.694 -8.639 -7.167 1.00 0.00 C ATOM 262 CD GLN P 14 0.926 -9.756 -7.872 1.00 0.00 C ATOM 263 OE1 GLN P 14 -0.175 -9.573 -8.374 1.00 0.00 O ATOM 264 NE2 GLN P 14 1.462 -10.958 -7.928 1.00 0.00 N ATOM 0 H GLN P 14 1.409 -8.475 -3.218 1.00 0.00 H new ATOM 0 HA GLN P 14 3.375 -7.757 -5.155 1.00 0.00 H new ATOM 0 HB2 GLN P 14 1.758 -9.676 -5.278 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.436 -8.535 -5.419 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.364 -7.673 -7.549 1.00 0.00 H new ATOM 0 HG3 GLN P 14 2.756 -8.727 -7.396 1.00 0.00 H new ATOM 0 HE21 GLN P 14 2.379 -11.127 -7.515 1.00 0.00 H new ATOM 0 HE22 GLN P 14 0.960 -11.719 -8.385 1.00 0.00 H new ATOM 273 N GLU P 15 0.901 -5.600 -4.777 1.00 0.00 N ATOM 274 CA GLU P 15 0.522 -4.206 -5.067 1.00 0.00 C ATOM 275 C GLU P 15 1.555 -3.203 -4.511 1.00 0.00 C ATOM 276 O GLU P 15 1.949 -2.257 -5.199 1.00 0.00 O ATOM 277 CB GLU P 15 -0.882 -3.943 -4.495 1.00 0.00 C ATOM 278 CG GLU P 15 -1.510 -2.620 -4.958 1.00 0.00 C ATOM 279 CD GLU P 15 -1.895 -2.657 -6.451 1.00 0.00 C ATOM 280 OE1 GLU P 15 -2.999 -3.152 -6.783 1.00 0.00 O ATOM 281 OE2 GLU P 15 -1.102 -2.188 -7.301 1.00 0.00 O ATOM 0 H GLU P 15 0.279 -6.065 -4.116 1.00 0.00 H new ATOM 0 HA GLU P 15 0.506 -4.060 -6.147 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.539 -4.764 -4.781 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -0.825 -3.945 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -2.397 -2.410 -4.360 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -0.808 -1.805 -4.784 1.00 0.00 H new ATOM 288 N LEU P 16 2.050 -3.448 -3.292 1.00 0.00 N ATOM 289 CA LEU P 16 3.120 -2.670 -2.659 1.00 0.00 C ATOM 290 C LEU P 16 4.438 -2.763 -3.449 1.00 0.00 C ATOM 291 O LEU P 16 5.069 -1.741 -3.728 1.00 0.00 O ATOM 292 CB LEU P 16 3.296 -3.161 -1.209 1.00 0.00 C ATOM 293 CG LEU P 16 2.178 -2.710 -0.252 1.00 0.00 C ATOM 294 CD1 LEU P 16 2.208 -3.535 1.035 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.336 -1.237 0.131 1.00 0.00 C ATOM 0 H LEU P 16 1.710 -4.210 -2.706 1.00 0.00 H new ATOM 0 HA LEU P 16 2.841 -1.616 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.342 -4.250 -1.209 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.252 -2.801 -0.829 1.00 0.00 H new ATOM 0 HG LEU P 16 1.233 -2.855 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.411 -3.202 1.699 1.00 0.00 H new ATOM 0 HD12 LEU P 16 2.064 -4.589 0.795 1.00 0.00 H new ATOM 0 HD13 LEU P 16 3.171 -3.403 1.529 1.00 0.00 H new ATOM 0 HD21 LEU P 16 1.531 -0.949 0.807 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.296 -1.091 0.626 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.293 -0.621 -0.767 1.00 0.00 H new ATOM 307 N GLU P 17 4.824 -3.964 -3.888 1.00 0.00 N ATOM 308 CA GLU P 17 5.992 -4.162 -4.752 1.00 0.00 C ATOM 309 C GLU P 17 5.813 -3.505 -6.128 1.00 0.00 C ATOM 310 O GLU P 17 6.741 -2.854 -6.608 1.00 0.00 O ATOM 311 CB GLU P 17 6.313 -5.663 -4.863 1.00 0.00 C ATOM 312 CG GLU P 17 7.503 -5.924 -5.796 1.00 0.00 C ATOM 313 CD GLU P 17 8.142 -7.299 -5.539 1.00 0.00 C ATOM 314 OE1 GLU P 17 7.585 -8.335 -5.975 1.00 0.00 O ATOM 315 OE2 GLU P 17 9.224 -7.332 -4.902 1.00 0.00 O ATOM 0 H GLU P 17 4.335 -4.828 -3.654 1.00 0.00 H new ATOM 0 HA GLU P 17 6.845 -3.663 -4.293 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.533 -6.062 -3.873 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.437 -6.196 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.171 -5.866 -6.833 1.00 0.00 H new ATOM 0 HG3 GLU P 17 8.252 -5.144 -5.657 1.00 0.00 H new ATOM 322 N ALA P 18 4.633 -3.596 -6.749 1.00 0.00 N ATOM 323 CA ALA P 18 4.377 -2.987 -8.054 1.00 0.00 C ATOM 324 C ALA P 18 4.573 -1.461 -8.025 1.00 0.00 C ATOM 325 O ALA P 18 5.270 -0.925 -8.888 1.00 0.00 O ATOM 326 CB ALA P 18 2.973 -3.377 -8.533 1.00 0.00 C ATOM 0 H ALA P 18 3.831 -4.093 -6.361 1.00 0.00 H new ATOM 0 HA ALA P 18 5.107 -3.369 -8.767 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.781 -2.924 -9.505 1.00 0.00 H new ATOM 0 HB2 ALA P 18 2.906 -4.462 -8.619 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.233 -3.023 -7.816 1.00 0.00 H new ATOM 332 N THR P 19 4.050 -0.753 -7.016 1.00 0.00 N ATOM 333 CA THR P 19 4.275 0.701 -6.902 1.00 0.00 C ATOM 334 C THR P 19 5.730 1.034 -6.530 1.00 0.00 C ATOM 335 O THR P 19 6.314 1.949 -7.113 1.00 0.00 O ATOM 336 CB THR P 19 3.230 1.376 -5.996 1.00 0.00 C ATOM 337 OG1 THR P 19 3.263 2.777 -6.181 1.00 0.00 O ATOM 338 CG2 THR P 19 3.392 1.104 -4.506 1.00 0.00 C ATOM 0 H THR P 19 3.475 -1.153 -6.274 1.00 0.00 H new ATOM 0 HA THR P 19 4.125 1.134 -7.891 1.00 0.00 H new ATOM 0 HB THR P 19 2.280 0.937 -6.300 1.00 0.00 H new ATOM 0 HG1 THR P 19 2.594 3.199 -5.602 1.00 0.00 H new ATOM 0 HG21 THR P 19 2.608 1.623 -3.954 1.00 0.00 H new ATOM 0 HG22 THR P 19 3.317 0.032 -4.321 1.00 0.00 H new ATOM 0 HG23 THR P 19 4.367 1.462 -4.175 1.00 0.00 H new ATOM 346 N PHE P 20 6.386 0.243 -5.670 1.00 0.00 N ATOM 347 CA PHE P 20 7.802 0.447 -5.330 1.00 0.00 C ATOM 348 C PHE P 20 8.735 0.269 -6.545 1.00 0.00 C ATOM 349 O PHE P 20 9.662 1.057 -6.729 1.00 0.00 O ATOM 350 CB PHE P 20 8.199 -0.489 -4.180 1.00 0.00 C ATOM 351 CG PHE P 20 9.566 -0.181 -3.594 1.00 0.00 C ATOM 352 CD1 PHE P 20 10.730 -0.722 -4.172 1.00 0.00 C ATOM 353 CD2 PHE P 20 9.681 0.672 -2.479 1.00 0.00 C ATOM 354 CE1 PHE P 20 11.998 -0.401 -3.653 1.00 0.00 C ATOM 355 CE2 PHE P 20 10.946 0.988 -1.955 1.00 0.00 C ATOM 356 CZ PHE P 20 12.107 0.458 -2.547 1.00 0.00 C ATOM 0 H PHE P 20 5.955 -0.550 -5.194 1.00 0.00 H new ATOM 0 HA PHE P 20 7.921 1.481 -5.007 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.450 -0.420 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE P 20 8.190 -1.518 -4.540 1.00 0.00 H new ATOM 0 HD1 PHE P 20 10.649 -1.387 -5.019 1.00 0.00 H new ATOM 0 HD2 PHE P 20 8.793 1.085 -2.025 1.00 0.00 H new ATOM 0 HE1 PHE P 20 12.887 -0.815 -4.105 1.00 0.00 H new ATOM 0 HE2 PHE P 20 11.027 1.639 -1.097 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.080 0.711 -2.152 1.00 0.00 H new ATOM 366 N GLN P 21 8.483 -0.725 -7.405 1.00 0.00 N ATOM 367 CA GLN P 21 9.306 -1.010 -8.590 1.00 0.00 C ATOM 368 C GLN P 21 8.985 -0.109 -9.799 1.00 0.00 C ATOM 369 O GLN P 21 9.891 0.179 -10.587 1.00 0.00 O ATOM 370 CB GLN P 21 9.160 -2.492 -8.987 1.00 0.00 C ATOM 371 CG GLN P 21 9.692 -3.508 -7.957 1.00 0.00 C ATOM 372 CD GLN P 21 11.182 -3.387 -7.647 1.00 0.00 C ATOM 373 OE1 GLN P 21 11.588 -3.206 -6.506 1.00 0.00 O ATOM 374 NE2 GLN P 21 12.057 -3.517 -8.622 1.00 0.00 N ATOM 0 H GLN P 21 7.694 -1.362 -7.298 1.00 0.00 H new ATOM 0 HA GLN P 21 10.336 -0.791 -8.308 1.00 0.00 H new ATOM 0 HB2 GLN P 21 8.105 -2.700 -9.166 1.00 0.00 H new ATOM 0 HB3 GLN P 21 9.681 -2.651 -9.931 1.00 0.00 H new ATOM 0 HG2 GLN P 21 9.132 -3.390 -7.029 1.00 0.00 H new ATOM 0 HG3 GLN P 21 9.493 -4.515 -8.324 1.00 0.00 H new ATOM 0 HE21 GLN P 21 11.736 -3.668 -9.578 1.00 0.00 H new ATOM 0 HE22 GLN P 21 13.056 -3.466 -8.421 1.00 0.00 H new ATOM 383 N ARG P 22 7.728 0.335 -9.971 1.00 0.00 N ATOM 384 CA ARG P 22 7.263 1.065 -11.176 1.00 0.00 C ATOM 385 C ARG P 22 7.086 2.571 -10.965 1.00 0.00 C ATOM 386 O ARG P 22 7.485 3.353 -11.827 1.00 0.00 O ATOM 387 CB ARG P 22 5.956 0.444 -11.704 1.00 0.00 C ATOM 388 CG ARG P 22 6.088 -1.046 -12.068 1.00 0.00 C ATOM 389 CD ARG P 22 4.723 -1.628 -12.451 1.00 0.00 C ATOM 390 NE ARG P 22 4.817 -3.070 -12.750 1.00 0.00 N ATOM 391 CZ ARG P 22 3.810 -3.895 -12.981 1.00 0.00 C ATOM 392 NH1 ARG P 22 2.570 -3.495 -12.982 1.00 0.00 N ATOM 393 NH2 ARG P 22 4.034 -5.156 -13.220 1.00 0.00 N ATOM 0 H ARG P 22 6.995 0.199 -9.275 1.00 0.00 H new ATOM 0 HA ARG P 22 8.056 0.957 -11.916 1.00 0.00 H new ATOM 0 HB2 ARG P 22 5.178 0.558 -10.949 1.00 0.00 H new ATOM 0 HB3 ARG P 22 5.630 0.998 -12.584 1.00 0.00 H new ATOM 0 HG2 ARG P 22 6.786 -1.163 -12.897 1.00 0.00 H new ATOM 0 HG3 ARG P 22 6.501 -1.598 -11.223 1.00 0.00 H new ATOM 0 HD2 ARG P 22 4.017 -1.469 -11.636 1.00 0.00 H new ATOM 0 HD3 ARG P 22 4.331 -1.099 -13.320 1.00 0.00 H new ATOM 0 HE ARG P 22 5.754 -3.471 -12.782 1.00 0.00 H new ATOM 0 HH11 ARG P 22 2.350 -2.516 -12.800 1.00 0.00 H new ATOM 0 HH12 ARG P 22 1.819 -4.161 -13.164 1.00 0.00 H new ATOM 0 HH21 ARG P 22 4.990 -5.511 -13.230 1.00 0.00 H new ATOM 0 HH22 ARG P 22 3.253 -5.788 -13.398 1.00 0.00 H new ATOM 407 N ASN P 23 6.516 2.987 -9.830 1.00 0.00 N ATOM 408 CA ASN P 23 6.309 4.401 -9.481 1.00 0.00 C ATOM 409 C ASN P 23 7.540 5.002 -8.773 1.00 0.00 C ATOM 410 O ASN P 23 7.864 6.169 -8.981 1.00 0.00 O ATOM 411 CB ASN P 23 5.025 4.513 -8.637 1.00 0.00 C ATOM 412 CG ASN P 23 4.510 5.934 -8.461 1.00 0.00 C ATOM 413 OD1 ASN P 23 4.799 6.849 -9.219 1.00 0.00 O ATOM 414 ND2 ASN P 23 3.693 6.153 -7.459 1.00 0.00 N ATOM 0 H ASN P 23 6.179 2.343 -9.115 1.00 0.00 H new ATOM 0 HA ASN P 23 6.184 4.990 -10.390 1.00 0.00 H new ATOM 0 HB2 ASN P 23 4.245 3.912 -9.104 1.00 0.00 H new ATOM 0 HB3 ASN P 23 5.213 4.083 -7.653 1.00 0.00 H new ATOM 0 HD21 ASN P 23 3.301 7.084 -7.314 1.00 0.00 H new ATOM 0 HD22 ASN P 23 3.449 5.393 -6.824 1.00 0.00 H new ATOM 421 N ARG P 24 8.255 4.180 -7.985 1.00 0.00 N ATOM 422 CA ARG P 24 9.580 4.414 -7.353 1.00 0.00 C ATOM 423 C ARG P 24 9.689 5.544 -6.321 1.00 0.00 C ATOM 424 O ARG P 24 10.550 5.463 -5.444 1.00 0.00 O ATOM 425 CB ARG P 24 10.677 4.519 -8.435 1.00 0.00 C ATOM 426 CG ARG P 24 10.757 3.255 -9.307 1.00 0.00 C ATOM 427 CD ARG P 24 11.838 3.370 -10.385 1.00 0.00 C ATOM 428 NE ARG P 24 11.836 2.162 -11.229 1.00 0.00 N ATOM 429 CZ ARG P 24 12.595 1.904 -12.276 1.00 0.00 C ATOM 430 NH1 ARG P 24 13.505 2.734 -12.700 1.00 0.00 N ATOM 431 NH2 ARG P 24 12.440 0.783 -12.918 1.00 0.00 N ATOM 0 H ARG P 24 7.897 3.254 -7.749 1.00 0.00 H new ATOM 0 HA ARG P 24 9.730 3.530 -6.734 1.00 0.00 H new ATOM 0 HB2 ARG P 24 10.478 5.383 -9.069 1.00 0.00 H new ATOM 0 HB3 ARG P 24 11.641 4.690 -7.957 1.00 0.00 H new ATOM 0 HG2 ARG P 24 10.965 2.391 -8.675 1.00 0.00 H new ATOM 0 HG3 ARG P 24 9.791 3.079 -9.780 1.00 0.00 H new ATOM 0 HD2 ARG P 24 11.659 4.253 -10.999 1.00 0.00 H new ATOM 0 HD3 ARG P 24 12.815 3.497 -9.920 1.00 0.00 H new ATOM 0 HE ARG P 24 11.166 1.437 -10.972 1.00 0.00 H new ATOM 0 HH11 ARG P 24 13.651 3.621 -12.218 1.00 0.00 H new ATOM 0 HH12 ARG P 24 14.072 2.497 -13.514 1.00 0.00 H new ATOM 0 HH21 ARG P 24 11.736 0.112 -12.610 1.00 0.00 H new ATOM 0 HH22 ARG P 24 13.023 0.575 -13.729 1.00 0.00 H new ATOM 445 N TYR P 25 8.817 6.548 -6.362 1.00 0.00 N ATOM 446 CA TYR P 25 8.726 7.646 -5.389 1.00 0.00 C ATOM 447 C TYR P 25 7.269 8.006 -4.988 1.00 0.00 C ATOM 448 O TYR P 25 6.897 9.183 -5.018 1.00 0.00 O ATOM 449 CB TYR P 25 9.573 8.838 -5.890 1.00 0.00 C ATOM 450 CG TYR P 25 9.310 9.305 -7.316 1.00 0.00 C ATOM 451 CD1 TYR P 25 10.018 8.720 -8.388 1.00 0.00 C ATOM 452 CD2 TYR P 25 8.388 10.339 -7.575 1.00 0.00 C ATOM 453 CE1 TYR P 25 9.788 9.147 -9.710 1.00 0.00 C ATOM 454 CE2 TYR P 25 8.155 10.770 -8.896 1.00 0.00 C ATOM 455 CZ TYR P 25 8.851 10.171 -9.969 1.00 0.00 C ATOM 456 OH TYR P 25 8.621 10.594 -11.243 1.00 0.00 O ATOM 0 H TYR P 25 8.122 6.627 -7.104 1.00 0.00 H new ATOM 0 HA TYR P 25 9.152 7.313 -4.443 1.00 0.00 H new ATOM 0 HB2 TYR P 25 9.407 9.681 -5.219 1.00 0.00 H new ATOM 0 HB3 TYR P 25 10.626 8.567 -5.808 1.00 0.00 H new ATOM 0 HD1 TYR P 25 10.740 7.941 -8.193 1.00 0.00 H new ATOM 0 HD2 TYR P 25 7.857 10.803 -6.757 1.00 0.00 H new ATOM 0 HE1 TYR P 25 10.329 8.691 -10.526 1.00 0.00 H new ATOM 0 HE2 TYR P 25 7.443 11.559 -9.088 1.00 0.00 H new ATOM 0 HH TYR P 25 7.945 11.304 -11.235 1.00 0.00 H new ATOM 466 N PRO P 26 6.416 7.031 -4.589 1.00 0.00 N ATOM 467 CA PRO P 26 5.091 7.322 -4.027 1.00 0.00 C ATOM 468 C PRO P 26 5.212 8.148 -2.734 1.00 0.00 C ATOM 469 O PRO P 26 5.998 7.809 -1.843 1.00 0.00 O ATOM 470 CB PRO P 26 4.440 5.957 -3.772 1.00 0.00 C ATOM 471 CG PRO P 26 5.629 5.029 -3.549 1.00 0.00 C ATOM 472 CD PRO P 26 6.694 5.603 -4.480 1.00 0.00 C ATOM 0 HA PRO P 26 4.485 7.922 -4.706 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.783 5.982 -2.903 1.00 0.00 H new ATOM 0 HB3 PRO P 26 3.835 5.637 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.956 5.036 -2.509 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.387 3.996 -3.801 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.693 5.431 -4.080 1.00 0.00 H new ATOM 0 HD3 PRO P 26 6.655 5.123 -5.458 1.00 0.00 H new ATOM 480 N ASP P 27 4.432 9.223 -2.616 1.00 0.00 N ATOM 481 CA ASP P 27 4.458 10.152 -1.477 1.00 0.00 C ATOM 482 C ASP P 27 3.426 9.753 -0.400 1.00 0.00 C ATOM 483 O ASP P 27 2.687 8.784 -0.587 1.00 0.00 O ATOM 484 CB ASP P 27 4.252 11.582 -2.013 1.00 0.00 C ATOM 485 CG ASP P 27 4.834 12.684 -1.108 1.00 0.00 C ATOM 486 OD1 ASP P 27 5.435 12.369 -0.052 1.00 0.00 O ATOM 487 OD2 ASP P 27 4.715 13.877 -1.477 1.00 0.00 O ATOM 0 H ASP P 27 3.746 9.482 -3.325 1.00 0.00 H new ATOM 0 HA ASP P 27 5.425 10.108 -0.976 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.710 11.658 -2.999 1.00 0.00 H new ATOM 0 HB3 ASP P 27 3.184 11.760 -2.142 1.00 0.00 H new ATOM 492 N MET P 28 3.339 10.465 0.730 1.00 0.00 N ATOM 493 CA MET P 28 2.452 10.064 1.840 1.00 0.00 C ATOM 494 C MET P 28 0.971 9.944 1.431 1.00 0.00 C ATOM 495 O MET P 28 0.288 9.018 1.864 1.00 0.00 O ATOM 496 CB MET P 28 2.636 10.968 3.076 1.00 0.00 C ATOM 497 CG MET P 28 2.057 12.388 2.978 1.00 0.00 C ATOM 498 SD MET P 28 2.983 13.547 1.934 1.00 0.00 S ATOM 499 CE MET P 28 1.650 14.255 0.931 1.00 0.00 C ATOM 0 H MET P 28 3.868 11.319 0.904 1.00 0.00 H new ATOM 0 HA MET P 28 2.763 9.057 2.119 1.00 0.00 H new ATOM 0 HB2 MET P 28 2.180 10.472 3.933 1.00 0.00 H new ATOM 0 HB3 MET P 28 3.703 11.048 3.285 1.00 0.00 H new ATOM 0 HG2 MET P 28 1.038 12.319 2.597 1.00 0.00 H new ATOM 0 HG3 MET P 28 1.994 12.805 3.983 1.00 0.00 H new ATOM 0 HE1 MET P 28 1.906 15.278 0.655 1.00 0.00 H new ATOM 0 HE2 MET P 28 1.517 13.658 0.029 1.00 0.00 H new ATOM 0 HE3 MET P 28 0.724 14.256 1.505 1.00 0.00 H new ATOM 509 N SER P 29 0.491 10.810 0.532 1.00 0.00 N ATOM 510 CA SER P 29 -0.863 10.747 -0.035 1.00 0.00 C ATOM 511 C SER P 29 -1.044 9.546 -0.970 1.00 0.00 C ATOM 512 O SER P 29 -2.061 8.856 -0.895 1.00 0.00 O ATOM 513 CB SER P 29 -1.182 12.051 -0.774 1.00 0.00 C ATOM 514 OG SER P 29 -0.158 12.362 -1.709 1.00 0.00 O ATOM 0 H SER P 29 1.042 11.589 0.171 1.00 0.00 H new ATOM 0 HA SER P 29 -1.560 10.618 0.793 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.137 11.958 -1.291 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.286 12.865 -0.057 1.00 0.00 H new ATOM 0 HG SER P 29 -0.380 13.197 -2.172 1.00 0.00 H new ATOM 520 N THR P 30 -0.036 9.224 -1.787 1.00 0.00 N ATOM 521 CA THR P 30 -0.012 8.014 -2.626 1.00 0.00 C ATOM 522 C THR P 30 -0.073 6.749 -1.766 1.00 0.00 C ATOM 523 O THR P 30 -0.829 5.827 -2.072 1.00 0.00 O ATOM 524 CB THR P 30 1.262 7.955 -3.491 1.00 0.00 C ATOM 525 OG1 THR P 30 1.653 9.223 -3.979 1.00 0.00 O ATOM 526 CG2 THR P 30 1.086 7.034 -4.698 1.00 0.00 C ATOM 0 H THR P 30 0.799 9.802 -1.888 1.00 0.00 H new ATOM 0 HA THR P 30 -0.887 8.063 -3.274 1.00 0.00 H new ATOM 0 HB THR P 30 2.034 7.569 -2.825 1.00 0.00 H new ATOM 0 HG1 THR P 30 2.245 9.108 -4.751 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.006 7.020 -5.282 1.00 0.00 H new ATOM 0 HG22 THR P 30 0.858 6.025 -4.355 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.268 7.400 -5.319 1.00 0.00 H new ATOM 534 N ARG P 31 0.677 6.721 -0.653 1.00 0.00 N ATOM 535 CA ARG P 31 0.707 5.605 0.307 1.00 0.00 C ATOM 536 C ARG P 31 -0.625 5.447 1.044 1.00 0.00 C ATOM 537 O ARG P 31 -1.089 4.324 1.216 1.00 0.00 O ATOM 538 CB ARG P 31 1.901 5.753 1.271 1.00 0.00 C ATOM 539 CG ARG P 31 3.236 5.619 0.518 1.00 0.00 C ATOM 540 CD ARG P 31 4.451 5.787 1.437 1.00 0.00 C ATOM 541 NE ARG P 31 5.603 6.310 0.680 1.00 0.00 N ATOM 542 CZ ARG P 31 6.841 6.471 1.098 1.00 0.00 C ATOM 543 NH1 ARG P 31 7.240 6.094 2.280 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.701 7.046 0.310 1.00 0.00 N ATOM 0 H ARG P 31 1.293 7.490 -0.389 1.00 0.00 H new ATOM 0 HA ARG P 31 0.850 4.681 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.855 6.722 1.767 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.841 4.993 2.050 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.281 4.642 0.037 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.278 6.366 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG P 31 4.206 6.467 2.253 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.709 4.828 1.887 1.00 0.00 H new ATOM 0 HE ARG P 31 5.418 6.580 -0.286 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.583 5.654 2.924 1.00 0.00 H new ATOM 0 HH12 ARG P 31 8.210 6.239 2.561 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.412 7.364 -0.615 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.665 7.179 0.617 1.00 0.00 H new ATOM 558 N GLU P 32 -1.288 6.547 1.403 1.00 0.00 N ATOM 559 CA GLU P 32 -2.652 6.525 1.956 1.00 0.00 C ATOM 560 C GLU P 32 -3.702 6.010 0.951 1.00 0.00 C ATOM 561 O GLU P 32 -4.602 5.266 1.344 1.00 0.00 O ATOM 562 CB GLU P 32 -3.051 7.928 2.449 1.00 0.00 C ATOM 563 CG GLU P 32 -2.444 8.276 3.813 1.00 0.00 C ATOM 564 CD GLU P 32 -2.868 9.690 4.255 1.00 0.00 C ATOM 565 OE1 GLU P 32 -3.950 9.833 4.880 1.00 0.00 O ATOM 566 OE2 GLU P 32 -2.137 10.672 3.981 1.00 0.00 O ATOM 0 H GLU P 32 -0.896 7.485 1.320 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.636 5.825 2.792 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.733 8.669 1.716 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -4.137 7.989 2.514 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -2.765 7.546 4.556 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -1.357 8.218 3.758 1.00 0.00 H new ATOM 573 N GLU P 33 -3.589 6.340 -0.340 1.00 0.00 N ATOM 574 CA GLU P 33 -4.498 5.810 -1.369 1.00 0.00 C ATOM 575 C GLU P 33 -4.294 4.304 -1.598 1.00 0.00 C ATOM 576 O GLU P 33 -5.266 3.549 -1.564 1.00 0.00 O ATOM 577 CB GLU P 33 -4.364 6.577 -2.693 1.00 0.00 C ATOM 578 CG GLU P 33 -4.995 7.973 -2.622 1.00 0.00 C ATOM 579 CD GLU P 33 -4.923 8.688 -3.986 1.00 0.00 C ATOM 580 OE1 GLU P 33 -3.832 9.174 -4.372 1.00 0.00 O ATOM 581 OE2 GLU P 33 -5.967 8.786 -4.679 1.00 0.00 O ATOM 0 H GLU P 33 -2.876 6.973 -0.701 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.510 5.956 -0.992 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.309 6.670 -2.952 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.839 6.006 -3.491 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.035 7.889 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.481 8.569 -1.868 1.00 0.00 H new ATOM 588 N ILE P 34 -3.050 3.826 -1.749 1.00 0.00 N ATOM 589 CA ILE P 34 -2.819 2.380 -1.909 1.00 0.00 C ATOM 590 C ILE P 34 -3.135 1.591 -0.629 1.00 0.00 C ATOM 591 O ILE P 34 -3.480 0.415 -0.723 1.00 0.00 O ATOM 592 CB ILE P 34 -1.448 2.037 -2.536 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.198 2.363 -1.703 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.300 2.739 -3.896 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.050 1.436 -0.511 1.00 0.00 C ATOM 0 H ILE P 34 -2.207 4.401 -1.764 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.543 2.040 -2.649 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.476 0.950 -2.613 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.674 2.329 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.282 3.386 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.331 2.491 -4.330 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.093 2.406 -4.566 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.371 3.818 -3.758 1.00 0.00 H new ATOM 0 HD11 ILE P 34 0.954 1.749 0.011 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.799 1.485 0.171 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.172 0.412 -0.865 1.00 0.00 H new ATOM 607 N ALA P 35 -3.118 2.224 0.553 1.00 0.00 N ATOM 608 CA ALA P 35 -3.545 1.602 1.808 1.00 0.00 C ATOM 609 C ALA P 35 -5.043 1.247 1.779 1.00 0.00 C ATOM 610 O ALA P 35 -5.403 0.101 2.042 1.00 0.00 O ATOM 611 CB ALA P 35 -3.198 2.516 2.992 1.00 0.00 C ATOM 0 H ALA P 35 -2.805 3.189 0.662 1.00 0.00 H new ATOM 0 HA ALA P 35 -3.004 0.664 1.933 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.519 2.045 3.921 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -2.121 2.680 3.022 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.707 3.473 2.875 1.00 0.00 H new ATOM 617 N VAL P 36 -5.923 2.175 1.380 1.00 0.00 N ATOM 618 CA VAL P 36 -7.368 1.890 1.267 1.00 0.00 C ATOM 619 C VAL P 36 -7.692 0.923 0.119 1.00 0.00 C ATOM 620 O VAL P 36 -8.623 0.126 0.246 1.00 0.00 O ATOM 621 CB VAL P 36 -8.238 3.163 1.211 1.00 0.00 C ATOM 622 CG1 VAL P 36 -8.091 3.989 2.492 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.944 4.095 0.037 1.00 0.00 C ATOM 0 H VAL P 36 -5.665 3.129 1.129 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.634 1.381 2.194 1.00 0.00 H new ATOM 0 HB VAL P 36 -9.250 2.778 1.087 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -8.715 4.880 2.424 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -8.404 3.391 3.348 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -7.049 4.285 2.617 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.606 4.960 0.085 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -6.907 4.428 0.087 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -8.109 3.563 -0.900 1.00 0.00 H new ATOM 633 N TRP P 37 -6.901 0.909 -0.962 1.00 0.00 N ATOM 634 CA TRP P 37 -7.054 -0.045 -2.076 1.00 0.00 C ATOM 635 C TRP P 37 -6.598 -1.472 -1.715 1.00 0.00 C ATOM 636 O TRP P 37 -7.202 -2.444 -2.171 1.00 0.00 O ATOM 637 CB TRP P 37 -6.300 0.477 -3.312 1.00 0.00 C ATOM 638 CG TRP P 37 -6.673 1.836 -3.834 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.748 2.562 -3.459 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.956 2.676 -4.794 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.727 3.799 -4.069 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.646 3.922 -4.915 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.785 2.515 -5.568 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -6.194 4.955 -5.750 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -4.321 3.547 -6.409 1.00 0.00 C ATOM 646 CH2 TRP P 37 -5.021 4.765 -6.499 1.00 0.00 C ATOM 0 H TRP P 37 -6.130 1.564 -1.092 1.00 0.00 H new ATOM 0 HA TRP P 37 -8.118 -0.117 -2.299 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -5.236 0.489 -3.076 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.440 -0.242 -4.119 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.515 2.223 -2.779 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.422 4.529 -3.914 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -4.236 1.586 -5.515 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.741 5.884 -5.816 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -3.421 3.402 -6.989 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.657 5.552 -7.143 1.00 0.00 H new ATOM 657 N THR P 38 -5.577 -1.613 -0.862 1.00 0.00 N ATOM 658 CA THR P 38 -5.108 -2.903 -0.303 1.00 0.00 C ATOM 659 C THR P 38 -5.834 -3.315 0.987 1.00 0.00 C ATOM 660 O THR P 38 -5.622 -4.423 1.481 1.00 0.00 O ATOM 661 CB THR P 38 -3.588 -2.909 -0.057 1.00 0.00 C ATOM 662 OG1 THR P 38 -3.199 -1.836 0.764 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.778 -2.839 -1.349 1.00 0.00 C ATOM 0 H THR P 38 -5.034 -0.817 -0.527 1.00 0.00 H new ATOM 0 HA THR P 38 -5.352 -3.639 -1.069 1.00 0.00 H new ATOM 0 HB THR P 38 -3.378 -3.858 0.436 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.222 -1.004 0.247 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.714 -2.846 -1.112 1.00 0.00 H new ATOM 0 HG22 THR P 38 -3.017 -3.699 -1.975 1.00 0.00 H new ATOM 0 HG23 THR P 38 -3.024 -1.922 -1.884 1.00 0.00 H new ATOM 671 N ASN P 39 -6.709 -2.458 1.524 1.00 0.00 N ATOM 672 CA ASN P 39 -7.365 -2.583 2.834 1.00 0.00 C ATOM 673 C ASN P 39 -6.379 -2.710 4.023 1.00 0.00 C ATOM 674 O ASN P 39 -6.655 -3.388 5.017 1.00 0.00 O ATOM 675 CB ASN P 39 -8.464 -3.666 2.800 1.00 0.00 C ATOM 676 CG ASN P 39 -9.553 -3.379 1.780 1.00 0.00 C ATOM 677 OD1 ASN P 39 -10.523 -2.684 2.051 1.00 0.00 O ATOM 678 ND2 ASN P 39 -9.439 -3.901 0.577 1.00 0.00 N ATOM 0 H ASN P 39 -6.995 -1.612 1.031 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.867 -1.636 3.032 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.009 -4.630 2.575 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -8.914 -3.750 3.789 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -10.158 -3.726 -0.125 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -8.632 -4.481 0.347 1.00 0.00 H new ATOM 685 N LEU P 40 -5.228 -2.043 3.919 1.00 0.00 N ATOM 686 CA LEU P 40 -4.237 -1.856 4.984 1.00 0.00 C ATOM 687 C LEU P 40 -4.406 -0.490 5.673 1.00 0.00 C ATOM 688 O LEU P 40 -5.117 0.391 5.184 1.00 0.00 O ATOM 689 CB LEU P 40 -2.825 -1.976 4.374 1.00 0.00 C ATOM 690 CG LEU P 40 -2.467 -3.363 3.813 1.00 0.00 C ATOM 691 CD1 LEU P 40 -1.083 -3.300 3.169 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.447 -4.420 4.918 1.00 0.00 C ATOM 0 H LEU P 40 -4.946 -1.596 3.047 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.383 -2.624 5.743 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.730 -1.243 3.573 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -2.094 -1.711 5.138 1.00 0.00 H new ATOM 0 HG LEU P 40 -3.224 -3.640 3.079 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -0.823 -4.280 2.769 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.091 -2.569 2.361 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -0.347 -3.006 3.917 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -2.191 -5.389 4.490 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.705 -4.148 5.669 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -3.431 -4.478 5.384 1.00 0.00 H new ATOM 704 N THR P 41 -3.724 -0.295 6.805 1.00 0.00 N ATOM 705 CA THR P 41 -3.581 1.030 7.430 1.00 0.00 C ATOM 706 C THR P 41 -2.381 1.755 6.820 1.00 0.00 C ATOM 707 O THR P 41 -1.396 1.129 6.414 1.00 0.00 O ATOM 708 CB THR P 41 -3.445 0.970 8.961 1.00 0.00 C ATOM 709 OG1 THR P 41 -2.226 0.372 9.340 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.575 0.183 9.625 1.00 0.00 C ATOM 0 H THR P 41 -3.256 -1.045 7.315 1.00 0.00 H new ATOM 0 HA THR P 41 -4.500 1.580 7.227 1.00 0.00 H new ATOM 0 HB THR P 41 -3.488 2.006 9.297 1.00 0.00 H new ATOM 0 HG1 THR P 41 -2.164 0.348 10.318 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.427 0.174 10.705 1.00 0.00 H new ATOM 0 HG22 THR P 41 -5.531 0.653 9.394 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.574 -0.841 9.250 1.00 0.00 H new ATOM 718 N GLU P 42 -2.416 3.088 6.778 1.00 0.00 N ATOM 719 CA GLU P 42 -1.277 3.877 6.280 1.00 0.00 C ATOM 720 C GLU P 42 -0.013 3.712 7.142 1.00 0.00 C ATOM 721 O GLU P 42 1.099 3.839 6.628 1.00 0.00 O ATOM 722 CB GLU P 42 -1.689 5.343 6.084 1.00 0.00 C ATOM 723 CG GLU P 42 -2.134 6.108 7.344 1.00 0.00 C ATOM 724 CD GLU P 42 -0.980 6.902 7.975 1.00 0.00 C ATOM 725 OE1 GLU P 42 -0.627 7.989 7.462 1.00 0.00 O ATOM 726 OE2 GLU P 42 -0.379 6.442 8.972 1.00 0.00 O ATOM 0 H GLU P 42 -3.215 3.646 7.080 1.00 0.00 H new ATOM 0 HA GLU P 42 -0.998 3.482 5.303 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -0.849 5.877 5.640 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.504 5.374 5.361 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.944 6.790 7.086 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.531 5.403 8.075 1.00 0.00 H new ATOM 733 N ALA P 43 -0.164 3.329 8.414 1.00 0.00 N ATOM 734 CA ALA P 43 0.950 3.007 9.300 1.00 0.00 C ATOM 735 C ALA P 43 1.612 1.663 8.937 1.00 0.00 C ATOM 736 O ALA P 43 2.838 1.598 8.826 1.00 0.00 O ATOM 737 CB ALA P 43 0.446 3.030 10.749 1.00 0.00 C ATOM 0 H ALA P 43 -1.077 3.234 8.859 1.00 0.00 H new ATOM 0 HA ALA P 43 1.731 3.757 9.180 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.268 2.791 11.424 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.060 4.022 10.984 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.348 2.293 10.870 1.00 0.00 H new ATOM 743 N ARG P 44 0.825 0.606 8.676 1.00 0.00 N ATOM 744 CA ARG P 44 1.340 -0.700 8.211 1.00 0.00 C ATOM 745 C ARG P 44 2.019 -0.583 6.846 1.00 0.00 C ATOM 746 O ARG P 44 3.084 -1.162 6.636 1.00 0.00 O ATOM 747 CB ARG P 44 0.206 -1.733 8.173 1.00 0.00 C ATOM 748 CG ARG P 44 -0.184 -2.184 9.588 1.00 0.00 C ATOM 749 CD ARG P 44 -1.446 -3.047 9.537 1.00 0.00 C ATOM 750 NE ARG P 44 -1.910 -3.409 10.891 1.00 0.00 N ATOM 751 CZ ARG P 44 -1.486 -4.409 11.643 1.00 0.00 C ATOM 752 NH1 ARG P 44 -0.617 -5.281 11.216 1.00 0.00 N ATOM 753 NH2 ARG P 44 -1.929 -4.551 12.860 1.00 0.00 N ATOM 0 H ARG P 44 -0.189 0.630 8.781 1.00 0.00 H new ATOM 0 HA ARG P 44 2.096 -1.037 8.920 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.663 -1.305 7.673 1.00 0.00 H new ATOM 0 HB3 ARG P 44 0.518 -2.597 7.586 1.00 0.00 H new ATOM 0 HG2 ARG P 44 0.634 -2.748 10.036 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.355 -1.313 10.221 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.235 -2.508 9.013 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -1.245 -3.953 8.966 1.00 0.00 H new ATOM 0 HE ARG P 44 -2.641 -2.820 11.291 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -0.240 -5.205 10.271 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.314 -6.040 11.826 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -2.607 -3.888 13.237 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.598 -5.325 13.436 1.00 0.00 H new ATOM 767 N VAL P 45 1.458 0.234 5.952 1.00 0.00 N ATOM 768 CA VAL P 45 2.080 0.592 4.667 1.00 0.00 C ATOM 769 C VAL P 45 3.407 1.328 4.879 1.00 0.00 C ATOM 770 O VAL P 45 4.413 0.931 4.294 1.00 0.00 O ATOM 771 CB VAL P 45 1.095 1.399 3.801 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.753 2.038 2.576 1.00 0.00 C ATOM 773 CG2 VAL P 45 -0.026 0.475 3.308 1.00 0.00 C ATOM 0 H VAL P 45 0.549 0.673 6.098 1.00 0.00 H new ATOM 0 HA VAL P 45 2.316 -0.324 4.126 1.00 0.00 H new ATOM 0 HB VAL P 45 0.712 2.200 4.433 1.00 0.00 H new ATOM 0 HG11 VAL P 45 1.005 2.592 2.009 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.540 2.719 2.900 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.183 1.259 1.946 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.724 1.045 2.695 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.403 -0.332 2.714 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.554 0.055 4.164 1.00 0.00 H new ATOM 783 N ARG P 46 3.469 2.347 5.748 1.00 0.00 N ATOM 784 CA ARG P 46 4.715 3.082 6.032 1.00 0.00 C ATOM 785 C ARG P 46 5.805 2.177 6.618 1.00 0.00 C ATOM 786 O ARG P 46 6.958 2.282 6.205 1.00 0.00 O ATOM 787 CB ARG P 46 4.388 4.275 6.942 1.00 0.00 C ATOM 788 CG ARG P 46 5.573 5.239 7.108 1.00 0.00 C ATOM 789 CD ARG P 46 5.201 6.454 7.968 1.00 0.00 C ATOM 790 NE ARG P 46 4.165 7.293 7.327 1.00 0.00 N ATOM 791 CZ ARG P 46 2.881 7.364 7.640 1.00 0.00 C ATOM 792 NH1 ARG P 46 2.364 6.705 8.635 1.00 0.00 N ATOM 793 NH2 ARG P 46 2.078 8.106 6.941 1.00 0.00 N ATOM 0 H ARG P 46 2.662 2.685 6.273 1.00 0.00 H new ATOM 0 HA ARG P 46 5.130 3.455 5.096 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.538 4.819 6.529 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.085 3.906 7.922 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.410 4.711 7.566 1.00 0.00 H new ATOM 0 HG3 ARG P 46 5.908 5.576 6.127 1.00 0.00 H new ATOM 0 HD2 ARG P 46 4.842 6.114 8.939 1.00 0.00 H new ATOM 0 HD3 ARG P 46 6.092 7.055 8.150 1.00 0.00 H new ATOM 0 HE ARG P 46 4.476 7.884 6.556 1.00 0.00 H new ATOM 0 HH11 ARG P 46 2.954 6.104 9.210 1.00 0.00 H new ATOM 0 HH12 ARG P 46 1.368 6.790 8.840 1.00 0.00 H new ATOM 0 HH21 ARG P 46 2.436 8.637 6.147 1.00 0.00 H new ATOM 0 HH22 ARG P 46 1.089 8.158 7.185 1.00 0.00 H new ATOM 807 N VAL P 47 5.450 1.241 7.503 1.00 0.00 N ATOM 808 CA VAL P 47 6.370 0.207 8.020 1.00 0.00 C ATOM 809 C VAL P 47 6.883 -0.697 6.892 1.00 0.00 C ATOM 810 O VAL P 47 8.087 -0.947 6.825 1.00 0.00 O ATOM 811 CB VAL P 47 5.709 -0.611 9.149 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.520 -1.850 9.556 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.552 0.256 10.406 1.00 0.00 C ATOM 0 H VAL P 47 4.508 1.174 7.888 1.00 0.00 H new ATOM 0 HA VAL P 47 7.235 0.714 8.447 1.00 0.00 H new ATOM 0 HB VAL P 47 4.747 -0.936 8.752 1.00 0.00 H new ATOM 0 HG11 VAL P 47 5.999 -2.380 10.354 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.633 -2.510 8.696 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.504 -1.541 9.908 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.085 -0.331 11.197 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.533 0.596 10.738 1.00 0.00 H new ATOM 0 HG23 VAL P 47 4.927 1.119 10.177 1.00 0.00 H new ATOM 823 N TRP P 48 6.019 -1.126 5.962 1.00 0.00 N ATOM 824 CA TRP P 48 6.450 -1.889 4.783 1.00 0.00 C ATOM 825 C TRP P 48 7.432 -1.089 3.915 1.00 0.00 C ATOM 826 O TRP P 48 8.483 -1.616 3.555 1.00 0.00 O ATOM 827 CB TRP P 48 5.245 -2.366 3.959 1.00 0.00 C ATOM 828 CG TRP P 48 5.621 -3.245 2.803 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.634 -4.597 2.819 1.00 0.00 C ATOM 830 CD2 TRP P 48 6.086 -2.861 1.466 1.00 0.00 C ATOM 831 NE1 TRP P 48 6.084 -5.074 1.603 1.00 0.00 N ATOM 832 CE2 TRP P 48 6.393 -4.049 0.736 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.285 -1.631 0.797 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.891 -4.022 -0.576 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.791 -1.590 -0.517 1.00 0.00 C ATOM 836 CH2 TRP P 48 7.098 -2.779 -1.201 1.00 0.00 C ATOM 0 H TRP P 48 5.014 -0.957 6.004 1.00 0.00 H new ATOM 0 HA TRP P 48 6.980 -2.770 5.144 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.561 -2.909 4.611 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.705 -1.497 3.584 1.00 0.00 H new ATOM 0 HD1 TRP P 48 5.337 -5.211 3.656 1.00 0.00 H new ATOM 0 HE1 TRP P 48 6.176 -6.064 1.375 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.045 -0.707 1.302 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 7.112 -4.942 -1.098 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 6.944 -0.638 -1.003 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.492 -2.738 -2.206 1.00 0.00 H new ATOM 847 N PHE P 49 7.156 0.192 3.637 1.00 0.00 N ATOM 848 CA PHE P 49 8.060 1.050 2.859 1.00 0.00 C ATOM 849 C PHE P 49 9.408 1.268 3.558 1.00 0.00 C ATOM 850 O PHE P 49 10.443 1.168 2.904 1.00 0.00 O ATOM 851 CB PHE P 49 7.386 2.388 2.516 1.00 0.00 C ATOM 852 CG PHE P 49 6.615 2.367 1.209 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.284 2.606 -0.008 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.233 2.105 1.198 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.572 2.588 -1.221 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.524 2.078 -0.014 1.00 0.00 C ATOM 857 CZ PHE P 49 5.192 2.327 -1.222 1.00 0.00 C ATOM 0 H PHE P 49 6.304 0.661 3.943 1.00 0.00 H new ATOM 0 HA PHE P 49 8.274 0.526 1.928 1.00 0.00 H new ATOM 0 HB2 PHE P 49 6.706 2.660 3.324 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.148 3.166 2.465 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.346 2.803 -0.009 1.00 0.00 H new ATOM 0 HD2 PHE P 49 4.714 1.923 2.127 1.00 0.00 H new ATOM 0 HE1 PHE P 49 7.087 2.775 -2.152 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.465 1.866 -0.016 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.645 2.318 -2.153 1.00 0.00 H new ATOM 867 N LYS P 50 9.435 1.495 4.880 1.00 0.00 N ATOM 868 CA LYS P 50 10.683 1.623 5.659 1.00 0.00 C ATOM 869 C LYS P 50 11.528 0.343 5.606 1.00 0.00 C ATOM 870 O LYS P 50 12.735 0.409 5.371 1.00 0.00 O ATOM 871 CB LYS P 50 10.350 2.012 7.111 1.00 0.00 C ATOM 872 CG LYS P 50 9.907 3.481 7.226 1.00 0.00 C ATOM 873 CD LYS P 50 9.321 3.820 8.609 1.00 0.00 C ATOM 874 CE LYS P 50 10.285 3.613 9.788 1.00 0.00 C ATOM 875 NZ LYS P 50 11.423 4.571 9.769 1.00 0.00 N ATOM 0 H LYS P 50 8.591 1.596 5.444 1.00 0.00 H new ATOM 0 HA LYS P 50 11.286 2.412 5.209 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.559 1.364 7.488 1.00 0.00 H new ATOM 0 HB3 LYS P 50 11.224 1.846 7.740 1.00 0.00 H new ATOM 0 HG2 LYS P 50 10.760 4.130 7.029 1.00 0.00 H new ATOM 0 HG3 LYS P 50 9.162 3.692 6.459 1.00 0.00 H new ATOM 0 HD2 LYS P 50 8.994 4.860 8.604 1.00 0.00 H new ATOM 0 HD3 LYS P 50 8.434 3.208 8.772 1.00 0.00 H new ATOM 0 HE2 LYS P 50 9.738 3.723 10.724 1.00 0.00 H new ATOM 0 HE3 LYS P 50 10.672 2.594 9.762 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 12.043 4.390 10.584 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 11.964 4.450 8.889 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 11.059 5.544 9.821 1.00 0.00 H new ATOM 889 N ASN P 51 10.890 -0.821 5.751 1.00 0.00 N ATOM 890 CA ASN P 51 11.533 -2.134 5.643 1.00 0.00 C ATOM 891 C ASN P 51 12.073 -2.382 4.217 1.00 0.00 C ATOM 892 O ASN P 51 13.244 -2.727 4.037 1.00 0.00 O ATOM 893 CB ASN P 51 10.498 -3.182 6.101 1.00 0.00 C ATOM 894 CG ASN P 51 11.031 -4.601 6.241 1.00 0.00 C ATOM 895 OD1 ASN P 51 12.193 -4.907 6.019 1.00 0.00 O ATOM 896 ND2 ASN P 51 10.181 -5.522 6.635 1.00 0.00 N ATOM 0 H ASN P 51 9.891 -0.879 5.951 1.00 0.00 H new ATOM 0 HA ASN P 51 12.413 -2.198 6.283 1.00 0.00 H new ATOM 0 HB2 ASN P 51 10.088 -2.869 7.061 1.00 0.00 H new ATOM 0 HB3 ASN P 51 9.673 -3.190 5.389 1.00 0.00 H new ATOM 0 HD21 ASN P 51 10.492 -6.486 6.754 1.00 0.00 H new ATOM 0 HD22 ASN P 51 9.210 -5.273 6.822 1.00 0.00 H new ATOM 903 N ARG P 52 11.258 -2.105 3.190 1.00 0.00 N ATOM 904 CA ARG P 52 11.631 -2.222 1.771 1.00 0.00 C ATOM 905 C ARG P 52 12.803 -1.306 1.411 1.00 0.00 C ATOM 906 O ARG P 52 13.756 -1.778 0.795 1.00 0.00 O ATOM 907 CB ARG P 52 10.392 -1.946 0.897 1.00 0.00 C ATOM 908 CG ARG P 52 10.614 -2.189 -0.603 1.00 0.00 C ATOM 909 CD ARG P 52 10.769 -3.670 -0.962 1.00 0.00 C ATOM 910 NE ARG P 52 10.907 -3.849 -2.422 1.00 0.00 N ATOM 911 CZ ARG P 52 10.518 -4.896 -3.126 1.00 0.00 C ATOM 912 NH1 ARG P 52 9.934 -5.931 -2.602 1.00 0.00 N ATOM 913 NH2 ARG P 52 10.694 -4.961 -4.410 1.00 0.00 N ATOM 0 H ARG P 52 10.299 -1.786 3.324 1.00 0.00 H new ATOM 0 HA ARG P 52 11.977 -3.238 1.579 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.572 -2.578 1.239 1.00 0.00 H new ATOM 0 HB3 ARG P 52 10.080 -0.912 1.044 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.774 -1.774 -1.159 1.00 0.00 H new ATOM 0 HG3 ARG P 52 11.506 -1.650 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG P 52 11.644 -4.081 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG P 52 9.903 -4.227 -0.604 1.00 0.00 H new ATOM 0 HE ARG P 52 11.347 -3.087 -2.938 1.00 0.00 H new ATOM 0 HH11 ARG P 52 9.755 -5.962 -1.598 1.00 0.00 H new ATOM 0 HH12 ARG P 52 9.654 -6.713 -3.194 1.00 0.00 H new ATOM 0 HH21 ARG P 52 11.144 -4.190 -4.903 1.00 0.00 H new ATOM 0 HH22 ARG P 52 10.382 -5.784 -4.926 1.00 0.00 H new