USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 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 Single : P 9 THR OG1 : rot 180:sc= 0.343 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : P 12 GLN : amide:sc= 0.711 K(o=0.71,f=-0.089) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 73:sc= 1.27 USER MOD Single : P 21 GLN : amide:sc= 0.405 X(o=0.41,f=0) USER MOD Single : P 23 ASN : amide:sc= 0.437 K(o=0.44,f=-6.1!) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -75:sc= 1.26 USER MOD Single : P 39 ASN : amide:sc= 0.487 X(o=0.49,f=0) USER MOD Single : P 41 THR OG1 : rot 90:sc= 0.796 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0.969 K(o=0.97,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.319 -9.884 3.186 1.00 0.00 N ATOM 179 CA THR P 9 -1.472 -11.118 2.388 1.00 0.00 C ATOM 180 C THR P 9 -0.417 -11.191 1.277 1.00 0.00 C ATOM 181 O THR P 9 0.208 -10.187 0.928 1.00 0.00 O ATOM 182 CB THR P 9 -2.874 -11.247 1.766 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.080 -10.254 0.783 1.00 0.00 O ATOM 184 CG2 THR P 9 -3.999 -11.150 2.796 1.00 0.00 C ATOM 0 HA THR P 9 -1.331 -11.947 3.081 1.00 0.00 H new ATOM 0 HB THR P 9 -2.908 -12.241 1.320 1.00 0.00 H new ATOM 0 HG1 THR P 9 -3.976 -10.355 0.399 1.00 0.00 H new ATOM 0 HG21 THR P 9 -4.961 -11.248 2.294 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.890 -11.948 3.530 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.949 -10.184 3.299 1.00 0.00 H new ATOM 192 N SER P 10 -0.239 -12.362 0.658 1.00 0.00 N ATOM 193 CA SER P 10 0.625 -12.524 -0.526 1.00 0.00 C ATOM 194 C SER P 10 0.204 -11.621 -1.696 1.00 0.00 C ATOM 195 O SER P 10 1.059 -11.074 -2.395 1.00 0.00 O ATOM 196 CB SER P 10 0.625 -13.993 -0.969 1.00 0.00 C ATOM 197 OG SER P 10 -0.702 -14.454 -1.180 1.00 0.00 O ATOM 0 H SER P 10 -0.688 -13.227 0.960 1.00 0.00 H new ATOM 0 HA SER P 10 1.631 -12.220 -0.237 1.00 0.00 H new ATOM 0 HB2 SER P 10 1.203 -14.101 -1.887 1.00 0.00 H new ATOM 0 HB3 SER P 10 1.112 -14.607 -0.211 1.00 0.00 H new ATOM 0 HG SER P 10 -0.681 -15.392 -1.464 1.00 0.00 H new ATOM 203 N GLN P 11 -1.103 -11.391 -1.871 1.00 0.00 N ATOM 204 CA GLN P 11 -1.649 -10.481 -2.884 1.00 0.00 C ATOM 205 C GLN P 11 -1.368 -9.009 -2.543 1.00 0.00 C ATOM 206 O GLN P 11 -0.948 -8.248 -3.415 1.00 0.00 O ATOM 207 CB GLN P 11 -3.158 -10.729 -3.053 1.00 0.00 C ATOM 208 CG GLN P 11 -3.464 -12.137 -3.600 1.00 0.00 C ATOM 209 CD GLN P 11 -4.954 -12.399 -3.835 1.00 0.00 C ATOM 210 OE1 GLN P 11 -5.829 -11.573 -3.597 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.310 -13.572 -4.316 1.00 0.00 N ATOM 0 H GLN P 11 -1.822 -11.839 -1.303 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.147 -10.689 -3.829 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.655 -10.600 -2.091 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.573 -9.981 -3.729 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -2.928 -12.276 -4.539 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.080 -12.880 -2.901 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -4.601 -14.275 -4.522 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.295 -13.777 -4.483 1.00 0.00 H new ATOM 220 N GLN P 12 -1.516 -8.606 -1.276 1.00 0.00 N ATOM 221 CA GLN P 12 -1.181 -7.250 -0.818 1.00 0.00 C ATOM 222 C GLN P 12 0.322 -6.954 -0.940 1.00 0.00 C ATOM 223 O GLN P 12 0.695 -5.862 -1.368 1.00 0.00 O ATOM 224 CB GLN P 12 -1.651 -7.071 0.631 1.00 0.00 C ATOM 225 CG GLN P 12 -3.179 -6.914 0.722 1.00 0.00 C ATOM 226 CD GLN P 12 -3.700 -6.973 2.157 1.00 0.00 C ATOM 227 OE1 GLN P 12 -3.145 -7.620 3.033 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.790 -6.304 2.457 1.00 0.00 N ATOM 0 H GLN P 12 -1.872 -9.211 -0.536 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.697 -6.537 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.338 -7.931 1.223 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.169 -6.194 1.063 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.468 -5.963 0.275 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.655 -7.700 0.136 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -5.267 -5.758 1.739 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -5.159 -6.330 3.408 1.00 0.00 H new ATOM 237 N LEU P 13 1.187 -7.930 -0.643 1.00 0.00 N ATOM 238 CA LEU P 13 2.637 -7.819 -0.843 1.00 0.00 C ATOM 239 C LEU P 13 3.008 -7.712 -2.333 1.00 0.00 C ATOM 240 O LEU P 13 3.864 -6.904 -2.686 1.00 0.00 O ATOM 241 CB LEU P 13 3.345 -9.018 -0.183 1.00 0.00 C ATOM 242 CG LEU P 13 3.316 -9.008 1.358 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.856 -10.333 1.896 1.00 0.00 C ATOM 244 CD2 LEU P 13 4.159 -7.875 1.948 1.00 0.00 C ATOM 0 H LEU P 13 0.898 -8.827 -0.254 1.00 0.00 H new ATOM 0 HA LEU P 13 2.975 -6.897 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.880 -9.938 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.383 -9.038 -0.514 1.00 0.00 H new ATOM 0 HG LEU P 13 2.277 -8.858 1.653 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.833 -10.320 2.986 1.00 0.00 H new ATOM 0 HD12 LEU P 13 3.238 -11.153 1.530 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.882 -10.472 1.557 1.00 0.00 H new ATOM 0 HD21 LEU P 13 4.106 -7.911 3.036 1.00 0.00 H new ATOM 0 HD22 LEU P 13 5.196 -7.990 1.631 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.776 -6.916 1.597 1.00 0.00 H new ATOM 256 N GLN P 14 2.339 -8.462 -3.216 1.00 0.00 N ATOM 257 CA GLN P 14 2.534 -8.364 -4.668 1.00 0.00 C ATOM 258 C GLN P 14 2.092 -6.993 -5.217 1.00 0.00 C ATOM 259 O GLN P 14 2.803 -6.392 -6.023 1.00 0.00 O ATOM 260 CB GLN P 14 1.800 -9.528 -5.353 1.00 0.00 C ATOM 261 CG GLN P 14 2.064 -9.591 -6.864 1.00 0.00 C ATOM 262 CD GLN P 14 1.396 -10.807 -7.504 1.00 0.00 C ATOM 263 OE1 GLN P 14 0.306 -10.738 -8.057 1.00 0.00 O ATOM 264 NE2 GLN P 14 2.011 -11.972 -7.449 1.00 0.00 N ATOM 0 H GLN P 14 1.644 -9.157 -2.943 1.00 0.00 H new ATOM 0 HA GLN P 14 3.598 -8.442 -4.890 1.00 0.00 H new ATOM 0 HB2 GLN P 14 2.111 -10.467 -4.895 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.728 -9.428 -5.180 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.693 -8.681 -7.336 1.00 0.00 H new ATOM 0 HG3 GLN P 14 3.138 -9.629 -7.045 1.00 0.00 H new ATOM 0 HE21 GLN P 14 2.920 -12.048 -6.992 1.00 0.00 H new ATOM 0 HE22 GLN P 14 1.578 -12.797 -7.863 1.00 0.00 H new ATOM 273 N GLU P 15 0.962 -6.457 -4.744 1.00 0.00 N ATOM 274 CA GLU P 15 0.501 -5.108 -5.101 1.00 0.00 C ATOM 275 C GLU P 15 1.446 -4.015 -4.575 1.00 0.00 C ATOM 276 O GLU P 15 1.745 -3.071 -5.306 1.00 0.00 O ATOM 277 CB GLU P 15 -0.927 -4.873 -4.580 1.00 0.00 C ATOM 278 CG GLU P 15 -2.005 -5.650 -5.353 1.00 0.00 C ATOM 279 CD GLU P 15 -2.214 -5.095 -6.776 1.00 0.00 C ATOM 280 OE1 GLU P 15 -2.999 -4.131 -6.946 1.00 0.00 O ATOM 281 OE2 GLU P 15 -1.607 -5.627 -7.737 1.00 0.00 O ATOM 0 H GLU P 15 0.339 -6.946 -4.101 1.00 0.00 H new ATOM 0 HA GLU P 15 0.501 -5.044 -6.189 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -0.971 -5.157 -3.529 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.152 -3.808 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -1.721 -6.701 -5.413 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -2.946 -5.605 -4.805 1.00 0.00 H new ATOM 288 N LEU P 16 1.978 -4.147 -3.355 1.00 0.00 N ATOM 289 CA LEU P 16 2.970 -3.218 -2.801 1.00 0.00 C ATOM 290 C LEU P 16 4.319 -3.287 -3.541 1.00 0.00 C ATOM 291 O LEU P 16 4.917 -2.245 -3.799 1.00 0.00 O ATOM 292 CB LEU P 16 3.129 -3.473 -1.292 1.00 0.00 C ATOM 293 CG LEU P 16 2.062 -2.762 -0.442 1.00 0.00 C ATOM 294 CD1 LEU P 16 1.986 -3.406 0.943 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.389 -1.279 -0.243 1.00 0.00 C ATOM 0 H LEU P 16 1.731 -4.906 -2.720 1.00 0.00 H new ATOM 0 HA LEU P 16 2.605 -2.202 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.079 -4.545 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.118 -3.140 -0.976 1.00 0.00 H new ATOM 0 HG LEU P 16 1.116 -2.856 -0.975 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.229 -2.898 1.540 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.721 -4.458 0.841 1.00 0.00 H new ATOM 0 HD13 LEU P 16 2.954 -3.322 1.437 1.00 0.00 H new ATOM 0 HD21 LEU P 16 1.611 -0.813 0.362 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.349 -1.183 0.263 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.439 -0.784 -1.213 1.00 0.00 H new ATOM 307 N GLU P 17 4.770 -4.468 -3.973 1.00 0.00 N ATOM 308 CA GLU P 17 5.956 -4.612 -4.832 1.00 0.00 C ATOM 309 C GLU P 17 5.761 -3.968 -6.214 1.00 0.00 C ATOM 310 O GLU P 17 6.676 -3.321 -6.724 1.00 0.00 O ATOM 311 CB GLU P 17 6.324 -6.098 -4.994 1.00 0.00 C ATOM 312 CG GLU P 17 7.133 -6.651 -3.814 1.00 0.00 C ATOM 313 CD GLU P 17 8.561 -6.078 -3.804 1.00 0.00 C ATOM 314 OE1 GLU P 17 9.434 -6.571 -4.557 1.00 0.00 O ATOM 315 OE2 GLU P 17 8.834 -5.110 -3.062 1.00 0.00 O ATOM 0 H GLU P 17 4.324 -5.355 -3.738 1.00 0.00 H new ATOM 0 HA GLU P 17 6.772 -4.085 -4.338 1.00 0.00 H new ATOM 0 HB2 GLU P 17 5.410 -6.682 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU P 17 6.898 -6.226 -5.912 1.00 0.00 H new ATOM 0 HG2 GLU P 17 6.632 -6.404 -2.878 1.00 0.00 H new ATOM 0 HG3 GLU P 17 7.175 -7.738 -3.876 1.00 0.00 H new ATOM 322 N ALA P 18 4.579 -4.090 -6.825 1.00 0.00 N ATOM 323 CA ALA P 18 4.244 -3.377 -8.061 1.00 0.00 C ATOM 324 C ALA P 18 4.180 -1.852 -7.837 1.00 0.00 C ATOM 325 O ALA P 18 4.705 -1.078 -8.639 1.00 0.00 O ATOM 326 CB ALA P 18 2.924 -3.938 -8.605 1.00 0.00 C ATOM 0 H ALA P 18 3.828 -4.686 -6.477 1.00 0.00 H new ATOM 0 HA ALA P 18 5.029 -3.536 -8.800 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.660 -3.418 -9.526 1.00 0.00 H new ATOM 0 HB2 ALA P 18 3.038 -5.003 -8.809 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.135 -3.793 -7.867 1.00 0.00 H new ATOM 332 N THR P 19 3.614 -1.418 -6.707 1.00 0.00 N ATOM 333 CA THR P 19 3.539 -0.007 -6.293 1.00 0.00 C ATOM 334 C THR P 19 4.940 0.586 -6.093 1.00 0.00 C ATOM 335 O THR P 19 5.214 1.672 -6.601 1.00 0.00 O ATOM 336 CB THR P 19 2.688 0.134 -5.014 1.00 0.00 C ATOM 337 OG1 THR P 19 1.394 -0.392 -5.220 1.00 0.00 O ATOM 338 CG2 THR P 19 2.447 1.574 -4.570 1.00 0.00 C ATOM 0 H THR P 19 3.183 -2.052 -6.035 1.00 0.00 H new ATOM 0 HA THR P 19 3.055 0.557 -7.090 1.00 0.00 H new ATOM 0 HB THR P 19 3.266 -0.397 -4.257 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.439 -1.371 -5.248 1.00 0.00 H new ATOM 0 HG21 THR P 19 1.841 1.579 -3.664 1.00 0.00 H new ATOM 0 HG22 THR P 19 3.403 2.058 -4.369 1.00 0.00 H new ATOM 0 HG23 THR P 19 1.925 2.115 -5.359 1.00 0.00 H new ATOM 346 N PHE P 20 5.860 -0.146 -5.451 1.00 0.00 N ATOM 347 CA PHE P 20 7.264 0.253 -5.291 1.00 0.00 C ATOM 348 C PHE P 20 7.995 0.365 -6.638 1.00 0.00 C ATOM 349 O PHE P 20 8.704 1.339 -6.881 1.00 0.00 O ATOM 350 CB PHE P 20 7.987 -0.736 -4.361 1.00 0.00 C ATOM 351 CG PHE P 20 9.429 -0.349 -4.074 1.00 0.00 C ATOM 352 CD1 PHE P 20 9.720 0.577 -3.054 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.479 -0.874 -4.855 1.00 0.00 C ATOM 354 CE1 PHE P 20 11.044 0.996 -2.832 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.805 -0.457 -4.630 1.00 0.00 C ATOM 356 CZ PHE P 20 12.086 0.486 -3.624 1.00 0.00 C ATOM 0 H PHE P 20 5.646 -1.046 -5.022 1.00 0.00 H new ATOM 0 HA PHE P 20 7.276 1.246 -4.842 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.442 -0.803 -3.419 1.00 0.00 H new ATOM 0 HB3 PHE P 20 7.967 -1.728 -4.812 1.00 0.00 H new ATOM 0 HD1 PHE P 20 8.923 0.967 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE P 20 10.266 -1.598 -5.628 1.00 0.00 H new ATOM 0 HE1 PHE P 20 11.260 1.711 -2.052 1.00 0.00 H new ATOM 0 HE2 PHE P 20 12.607 -0.861 -5.230 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.101 0.817 -3.461 1.00 0.00 H new ATOM 366 N GLN P 21 7.790 -0.592 -7.550 1.00 0.00 N ATOM 367 CA GLN P 21 8.409 -0.566 -8.882 1.00 0.00 C ATOM 368 C GLN P 21 7.937 0.623 -9.743 1.00 0.00 C ATOM 369 O GLN P 21 8.719 1.128 -10.555 1.00 0.00 O ATOM 370 CB GLN P 21 8.162 -1.905 -9.593 1.00 0.00 C ATOM 371 CG GLN P 21 9.037 -3.024 -9.006 1.00 0.00 C ATOM 372 CD GLN P 21 8.617 -4.394 -9.527 1.00 0.00 C ATOM 373 OE1 GLN P 21 9.162 -4.930 -10.484 1.00 0.00 O ATOM 374 NE2 GLN P 21 7.622 -5.003 -8.920 1.00 0.00 N ATOM 0 H GLN P 21 7.193 -1.403 -7.388 1.00 0.00 H new ATOM 0 HA GLN P 21 9.481 -0.423 -8.744 1.00 0.00 H new ATOM 0 HB2 GLN P 21 7.111 -2.178 -9.502 1.00 0.00 H new ATOM 0 HB3 GLN P 21 8.372 -1.797 -10.657 1.00 0.00 H new ATOM 0 HG2 GLN P 21 10.081 -2.842 -9.260 1.00 0.00 H new ATOM 0 HG3 GLN P 21 8.966 -3.010 -7.918 1.00 0.00 H new ATOM 0 HE21 GLN P 21 7.164 -4.562 -8.122 1.00 0.00 H new ATOM 0 HE22 GLN P 21 7.308 -5.917 -9.247 1.00 0.00 H new ATOM 383 N ARG P 22 6.704 1.113 -9.534 1.00 0.00 N ATOM 384 CA ARG P 22 6.171 2.339 -10.163 1.00 0.00 C ATOM 385 C ARG P 22 6.633 3.628 -9.469 1.00 0.00 C ATOM 386 O ARG P 22 6.949 4.597 -10.159 1.00 0.00 O ATOM 387 CB ARG P 22 4.632 2.268 -10.224 1.00 0.00 C ATOM 388 CG ARG P 22 4.076 1.184 -11.163 1.00 0.00 C ATOM 389 CD ARG P 22 4.394 1.448 -12.641 1.00 0.00 C ATOM 390 NE ARG P 22 3.755 0.442 -13.514 1.00 0.00 N ATOM 391 CZ ARG P 22 3.813 0.392 -14.833 1.00 0.00 C ATOM 392 NH1 ARG P 22 4.478 1.269 -15.534 1.00 0.00 N ATOM 393 NH2 ARG P 22 3.196 -0.552 -15.485 1.00 0.00 N ATOM 0 H ARG P 22 6.034 0.661 -8.911 1.00 0.00 H new ATOM 0 HA ARG P 22 6.577 2.383 -11.174 1.00 0.00 H new ATOM 0 HB2 ARG P 22 4.250 2.090 -9.219 1.00 0.00 H new ATOM 0 HB3 ARG P 22 4.249 3.237 -10.543 1.00 0.00 H new ATOM 0 HG2 ARG P 22 4.488 0.217 -10.876 1.00 0.00 H new ATOM 0 HG3 ARG P 22 2.995 1.121 -11.036 1.00 0.00 H new ATOM 0 HD2 ARG P 22 4.049 2.444 -12.917 1.00 0.00 H new ATOM 0 HD3 ARG P 22 5.473 1.431 -12.792 1.00 0.00 H new ATOM 0 HE ARG P 22 3.214 -0.288 -13.051 1.00 0.00 H new ATOM 0 HH11 ARG P 22 4.976 2.025 -15.065 1.00 0.00 H new ATOM 0 HH12 ARG P 22 4.500 1.198 -16.551 1.00 0.00 H new ATOM 0 HH21 ARG P 22 2.664 -1.259 -14.977 1.00 0.00 H new ATOM 0 HH22 ARG P 22 3.245 -0.584 -16.503 1.00 0.00 H new ATOM 407 N ASN P 23 6.702 3.650 -8.135 1.00 0.00 N ATOM 408 CA ASN P 23 7.190 4.786 -7.342 1.00 0.00 C ATOM 409 C ASN P 23 7.930 4.313 -6.071 1.00 0.00 C ATOM 410 O ASN P 23 7.336 3.694 -5.188 1.00 0.00 O ATOM 411 CB ASN P 23 6.000 5.709 -7.008 1.00 0.00 C ATOM 412 CG ASN P 23 6.406 7.007 -6.321 1.00 0.00 C ATOM 413 OD1 ASN P 23 7.541 7.217 -5.919 1.00 0.00 O ATOM 414 ND2 ASN P 23 5.487 7.931 -6.170 1.00 0.00 N ATOM 0 H ASN P 23 6.413 2.859 -7.560 1.00 0.00 H new ATOM 0 HA ASN P 23 7.920 5.348 -7.925 1.00 0.00 H new ATOM 0 HB2 ASN P 23 5.466 5.947 -7.928 1.00 0.00 H new ATOM 0 HB3 ASN P 23 5.303 5.171 -6.366 1.00 0.00 H new ATOM 0 HD21 ASN P 23 5.722 8.816 -5.720 1.00 0.00 H new ATOM 0 HD22 ASN P 23 4.537 7.765 -6.502 1.00 0.00 H new ATOM 421 N ARG P 24 9.220 4.661 -5.962 1.00 0.00 N ATOM 422 CA ARG P 24 10.121 4.268 -4.855 1.00 0.00 C ATOM 423 C ARG P 24 10.178 5.291 -3.712 1.00 0.00 C ATOM 424 O ARG P 24 10.865 5.059 -2.719 1.00 0.00 O ATOM 425 CB ARG P 24 11.523 3.959 -5.425 1.00 0.00 C ATOM 426 CG ARG P 24 11.476 2.782 -6.411 1.00 0.00 C ATOM 427 CD ARG P 24 12.830 2.501 -7.075 1.00 0.00 C ATOM 428 NE ARG P 24 12.784 1.289 -7.925 1.00 0.00 N ATOM 429 CZ ARG P 24 12.082 1.095 -9.031 1.00 0.00 C ATOM 430 NH1 ARG P 24 11.345 2.021 -9.573 1.00 0.00 N ATOM 431 NH2 ARG P 24 12.100 -0.062 -9.629 1.00 0.00 N ATOM 0 H ARG P 24 9.685 5.241 -6.660 1.00 0.00 H new ATOM 0 HA ARG P 24 9.708 3.369 -4.398 1.00 0.00 H new ATOM 0 HB2 ARG P 24 11.917 4.842 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG P 24 12.207 3.726 -4.609 1.00 0.00 H new ATOM 0 HG2 ARG P 24 11.143 1.887 -5.885 1.00 0.00 H new ATOM 0 HG3 ARG P 24 10.736 2.991 -7.183 1.00 0.00 H new ATOM 0 HD2 ARG P 24 13.123 3.359 -7.680 1.00 0.00 H new ATOM 0 HD3 ARG P 24 13.593 2.377 -6.307 1.00 0.00 H new ATOM 0 HE ARG P 24 13.365 0.507 -7.621 1.00 0.00 H new ATOM 0 HH11 ARG P 24 11.290 2.945 -9.145 1.00 0.00 H new ATOM 0 HH12 ARG P 24 10.822 1.823 -10.426 1.00 0.00 H new ATOM 0 HH21 ARG P 24 12.657 -0.826 -9.246 1.00 0.00 H new ATOM 0 HH22 ARG P 24 11.557 -0.204 -10.481 1.00 0.00 H new ATOM 445 N TYR P 25 9.484 6.422 -3.850 1.00 0.00 N ATOM 446 CA TYR P 25 9.475 7.553 -2.913 1.00 0.00 C ATOM 447 C TYR P 25 8.087 8.244 -2.783 1.00 0.00 C ATOM 448 O TYR P 25 8.013 9.477 -2.804 1.00 0.00 O ATOM 449 CB TYR P 25 10.618 8.520 -3.305 1.00 0.00 C ATOM 450 CG TYR P 25 10.665 8.938 -4.771 1.00 0.00 C ATOM 451 CD1 TYR P 25 11.399 8.168 -5.697 1.00 0.00 C ATOM 452 CD2 TYR P 25 9.993 10.097 -5.209 1.00 0.00 C ATOM 453 CE1 TYR P 25 11.439 8.535 -7.057 1.00 0.00 C ATOM 454 CE2 TYR P 25 10.031 10.469 -6.567 1.00 0.00 C ATOM 455 CZ TYR P 25 10.751 9.687 -7.496 1.00 0.00 C ATOM 456 OH TYR P 25 10.783 10.054 -8.808 1.00 0.00 O ATOM 0 H TYR P 25 8.882 6.585 -4.657 1.00 0.00 H new ATOM 0 HA TYR P 25 9.659 7.180 -1.905 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.533 9.419 -2.694 1.00 0.00 H new ATOM 0 HB3 TYR P 25 11.568 8.050 -3.051 1.00 0.00 H new ATOM 0 HD1 TYR P 25 11.934 7.292 -5.362 1.00 0.00 H new ATOM 0 HD2 TYR P 25 9.447 10.702 -4.501 1.00 0.00 H new ATOM 0 HE1 TYR P 25 11.995 7.936 -7.763 1.00 0.00 H new ATOM 0 HE2 TYR P 25 9.508 11.354 -6.898 1.00 0.00 H new ATOM 0 HH TYR P 25 10.254 10.870 -8.932 1.00 0.00 H new ATOM 466 N PRO P 26 6.962 7.503 -2.640 1.00 0.00 N ATOM 467 CA PRO P 26 5.629 8.104 -2.521 1.00 0.00 C ATOM 468 C PRO P 26 5.476 8.944 -1.244 1.00 0.00 C ATOM 469 O PRO P 26 6.016 8.599 -0.190 1.00 0.00 O ATOM 470 CB PRO P 26 4.643 6.931 -2.549 1.00 0.00 C ATOM 471 CG PRO P 26 5.454 5.774 -1.975 1.00 0.00 C ATOM 472 CD PRO P 26 6.863 6.055 -2.492 1.00 0.00 C ATOM 0 HA PRO P 26 5.444 8.804 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.756 7.137 -1.949 1.00 0.00 H new ATOM 0 HB3 PRO P 26 4.300 6.718 -3.562 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.419 5.758 -0.886 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.082 4.809 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.614 5.683 -1.796 1.00 0.00 H new ATOM 0 HD3 PRO P 26 7.035 5.554 -3.445 1.00 0.00 H new ATOM 480 N ASP P 27 4.699 10.025 -1.321 1.00 0.00 N ATOM 481 CA ASP P 27 4.317 10.850 -0.168 1.00 0.00 C ATOM 482 C ASP P 27 3.202 10.177 0.658 1.00 0.00 C ATOM 483 O ASP P 27 2.530 9.256 0.190 1.00 0.00 O ATOM 484 CB ASP P 27 3.923 12.255 -0.666 1.00 0.00 C ATOM 485 CG ASP P 27 3.794 13.314 0.447 1.00 0.00 C ATOM 486 OD1 ASP P 27 4.309 13.101 1.570 1.00 0.00 O ATOM 487 OD2 ASP P 27 3.183 14.379 0.191 1.00 0.00 O ATOM 0 H ASP P 27 4.309 10.360 -2.202 1.00 0.00 H new ATOM 0 HA ASP P 27 5.166 10.953 0.508 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.667 12.593 -1.387 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.973 12.186 -1.196 1.00 0.00 H new ATOM 492 N MET P 28 2.983 10.623 1.895 1.00 0.00 N ATOM 493 CA MET P 28 2.099 9.957 2.865 1.00 0.00 C ATOM 494 C MET P 28 0.627 9.917 2.425 1.00 0.00 C ATOM 495 O MET P 28 -0.074 8.950 2.721 1.00 0.00 O ATOM 496 CB MET P 28 2.243 10.621 4.245 1.00 0.00 C ATOM 497 CG MET P 28 3.693 10.614 4.748 1.00 0.00 C ATOM 498 SD MET P 28 4.463 8.972 4.840 1.00 0.00 S ATOM 499 CE MET P 28 6.163 9.424 4.402 1.00 0.00 C ATOM 0 H MET P 28 3.419 11.469 2.261 1.00 0.00 H new ATOM 0 HA MET P 28 2.418 8.917 2.923 1.00 0.00 H new ATOM 0 HB2 MET P 28 1.885 11.649 4.190 1.00 0.00 H new ATOM 0 HB3 MET P 28 1.609 10.101 4.963 1.00 0.00 H new ATOM 0 HG2 MET P 28 4.293 11.244 4.091 1.00 0.00 H new ATOM 0 HG3 MET P 28 3.721 11.068 5.738 1.00 0.00 H new ATOM 0 HE1 MET P 28 6.789 8.532 4.407 1.00 0.00 H new ATOM 0 HE2 MET P 28 6.176 9.871 3.408 1.00 0.00 H new ATOM 0 HE3 MET P 28 6.547 10.141 5.127 1.00 0.00 H new ATOM 509 N SER P 29 0.167 10.908 1.658 1.00 0.00 N ATOM 510 CA SER P 29 -1.156 10.908 1.014 1.00 0.00 C ATOM 511 C SER P 29 -1.275 9.839 -0.082 1.00 0.00 C ATOM 512 O SER P 29 -2.296 9.157 -0.173 1.00 0.00 O ATOM 513 CB SER P 29 -1.446 12.295 0.432 1.00 0.00 C ATOM 514 OG SER P 29 -0.390 12.708 -0.426 1.00 0.00 O ATOM 0 H SER P 29 0.710 11.749 1.461 1.00 0.00 H new ATOM 0 HA SER P 29 -1.893 10.664 1.779 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.385 12.274 -0.122 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.569 13.016 1.240 1.00 0.00 H new ATOM 0 HG SER P 29 -0.592 13.595 -0.790 1.00 0.00 H new ATOM 520 N THR P 30 -0.211 9.618 -0.863 1.00 0.00 N ATOM 521 CA THR P 30 -0.142 8.546 -1.873 1.00 0.00 C ATOM 522 C THR P 30 -0.097 7.173 -1.200 1.00 0.00 C ATOM 523 O THR P 30 -0.840 6.275 -1.599 1.00 0.00 O ATOM 524 CB THR P 30 1.068 8.736 -2.807 1.00 0.00 C ATOM 525 OG1 THR P 30 0.969 9.967 -3.495 1.00 0.00 O ATOM 526 CG2 THR P 30 1.176 7.652 -3.882 1.00 0.00 C ATOM 0 H THR P 30 0.637 10.182 -0.814 1.00 0.00 H new ATOM 0 HA THR P 30 -1.044 8.601 -2.482 1.00 0.00 H new ATOM 0 HB THR P 30 1.943 8.692 -2.158 1.00 0.00 H new ATOM 0 HG1 THR P 30 1.745 10.076 -4.084 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.049 7.844 -4.506 1.00 0.00 H new ATOM 0 HG22 THR P 30 1.278 6.677 -3.406 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.278 7.662 -4.500 1.00 0.00 H new ATOM 534 N ARG P 31 0.701 7.017 -0.130 1.00 0.00 N ATOM 535 CA ARG P 31 0.744 5.786 0.686 1.00 0.00 C ATOM 536 C ARG P 31 -0.617 5.471 1.313 1.00 0.00 C ATOM 537 O ARG P 31 -1.013 4.311 1.350 1.00 0.00 O ATOM 538 CB ARG P 31 1.826 5.884 1.777 1.00 0.00 C ATOM 539 CG ARG P 31 3.248 5.965 1.201 1.00 0.00 C ATOM 540 CD ARG P 31 4.317 5.991 2.304 1.00 0.00 C ATOM 541 NE ARG P 31 5.544 6.650 1.819 1.00 0.00 N ATOM 542 CZ ARG P 31 6.770 6.597 2.299 1.00 0.00 C ATOM 543 NH1 ARG P 31 7.110 5.860 3.317 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.686 7.327 1.739 1.00 0.00 N ATOM 0 H ARG P 31 1.338 7.743 0.197 1.00 0.00 H new ATOM 0 HA ARG P 31 0.999 4.966 0.015 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.637 6.764 2.391 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.754 5.016 2.433 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.423 5.111 0.547 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.339 6.861 0.587 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.934 6.519 3.177 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.545 4.974 2.622 1.00 0.00 H new ATOM 0 HE ARG P 31 5.426 7.233 0.990 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.411 5.284 3.786 1.00 0.00 H new ATOM 0 HH12 ARG P 31 8.076 5.859 3.646 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.449 7.924 0.946 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.643 7.304 2.092 1.00 0.00 H new ATOM 558 N GLU P 32 -1.362 6.483 1.757 1.00 0.00 N ATOM 559 CA GLU P 32 -2.714 6.310 2.298 1.00 0.00 C ATOM 560 C GLU P 32 -3.738 5.912 1.219 1.00 0.00 C ATOM 561 O GLU P 32 -4.535 5.004 1.453 1.00 0.00 O ATOM 562 CB GLU P 32 -3.130 7.589 3.043 1.00 0.00 C ATOM 563 CG GLU P 32 -4.494 7.478 3.737 1.00 0.00 C ATOM 564 CD GLU P 32 -4.852 8.792 4.458 1.00 0.00 C ATOM 565 OE1 GLU P 32 -4.506 8.953 5.653 1.00 0.00 O ATOM 566 OE2 GLU P 32 -5.492 9.675 3.835 1.00 0.00 O ATOM 0 H GLU P 32 -1.045 7.452 1.752 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.698 5.478 3.002 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.371 7.829 3.788 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.157 8.419 2.337 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.263 7.241 3.001 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.476 6.658 4.455 1.00 0.00 H new ATOM 573 N GLU P 33 -3.702 6.507 0.023 1.00 0.00 N ATOM 574 CA GLU P 33 -4.577 6.088 -1.083 1.00 0.00 C ATOM 575 C GLU P 33 -4.301 4.638 -1.509 1.00 0.00 C ATOM 576 O GLU P 33 -5.243 3.854 -1.615 1.00 0.00 O ATOM 577 CB GLU P 33 -4.449 7.036 -2.286 1.00 0.00 C ATOM 578 CG GLU P 33 -5.173 8.367 -2.049 1.00 0.00 C ATOM 579 CD GLU P 33 -5.141 9.251 -3.312 1.00 0.00 C ATOM 580 OE1 GLU P 33 -4.114 9.925 -3.568 1.00 0.00 O ATOM 581 OE2 GLU P 33 -6.154 9.289 -4.052 1.00 0.00 O ATOM 0 H GLU P 33 -3.078 7.280 -0.207 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.602 6.138 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.395 7.228 -2.486 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.859 6.553 -3.173 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.207 8.176 -1.762 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.704 8.896 -1.219 1.00 0.00 H new ATOM 588 N ILE P 34 -3.036 4.226 -1.670 1.00 0.00 N ATOM 589 CA ILE P 34 -2.736 2.825 -2.011 1.00 0.00 C ATOM 590 C ILE P 34 -3.035 1.861 -0.849 1.00 0.00 C ATOM 591 O ILE P 34 -3.381 0.707 -1.102 1.00 0.00 O ATOM 592 CB ILE P 34 -1.336 2.642 -2.642 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.137 2.878 -1.707 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.181 3.558 -3.868 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.194 1.693 -0.796 1.00 0.00 C ATOM 0 H ILE P 34 -2.218 4.827 -1.573 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.430 2.542 -2.802 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.305 1.586 -2.908 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.739 3.113 -2.311 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.340 3.752 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.191 3.419 -4.303 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -1.941 3.307 -4.608 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.301 4.598 -3.563 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.051 1.943 -0.170 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.665 1.470 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.432 0.821 -1.405 1.00 0.00 H new ATOM 607 N ALA P 35 -3.008 2.321 0.410 1.00 0.00 N ATOM 608 CA ALA P 35 -3.471 1.549 1.567 1.00 0.00 C ATOM 609 C ALA P 35 -4.994 1.314 1.509 1.00 0.00 C ATOM 610 O ALA P 35 -5.447 0.186 1.673 1.00 0.00 O ATOM 611 CB ALA P 35 -3.047 2.250 2.864 1.00 0.00 C ATOM 0 H ALA P 35 -2.660 3.248 0.654 1.00 0.00 H new ATOM 0 HA ALA P 35 -3.003 0.565 1.545 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.394 1.672 3.720 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -1.960 2.330 2.896 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.485 3.248 2.898 1.00 0.00 H new ATOM 617 N VAL P 36 -5.792 2.336 1.182 1.00 0.00 N ATOM 618 CA VAL P 36 -7.239 2.210 0.921 1.00 0.00 C ATOM 619 C VAL P 36 -7.509 1.231 -0.230 1.00 0.00 C ATOM 620 O VAL P 36 -8.371 0.359 -0.103 1.00 0.00 O ATOM 621 CB VAL P 36 -7.851 3.600 0.636 1.00 0.00 C ATOM 622 CG1 VAL P 36 -9.286 3.561 0.097 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.887 4.446 1.912 1.00 0.00 C ATOM 0 H VAL P 36 -5.449 3.292 1.088 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.719 1.802 1.811 1.00 0.00 H new ATOM 0 HB VAL P 36 -7.204 4.028 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -9.638 4.578 -0.075 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -9.307 3.006 -0.841 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -9.934 3.071 0.823 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.321 5.421 1.690 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -8.492 3.942 2.666 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -6.873 4.578 2.290 1.00 0.00 H new ATOM 633 N TRP P 37 -6.751 1.317 -1.328 1.00 0.00 N ATOM 634 CA TRP P 37 -6.940 0.473 -2.520 1.00 0.00 C ATOM 635 C TRP P 37 -6.537 -0.999 -2.298 1.00 0.00 C ATOM 636 O TRP P 37 -7.150 -1.895 -2.883 1.00 0.00 O ATOM 637 CB TRP P 37 -6.161 1.078 -3.698 1.00 0.00 C ATOM 638 CG TRP P 37 -6.484 2.485 -4.120 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.503 3.251 -3.667 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.742 3.337 -5.050 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.451 4.503 -4.249 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.374 4.617 -5.102 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.588 3.161 -5.847 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -5.886 5.668 -5.893 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -4.089 4.209 -6.646 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.733 5.460 -6.668 1.00 0.00 C ATOM 0 H TRP P 37 -5.981 1.980 -1.419 1.00 0.00 H new ATOM 0 HA TRP P 37 -8.007 0.458 -2.742 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -5.100 1.041 -3.449 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.309 0.430 -4.562 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.248 2.931 -2.954 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.124 5.248 -4.070 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -4.080 2.208 -5.844 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.390 6.623 -5.906 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -3.205 4.051 -7.246 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.341 6.259 -7.280 1.00 0.00 H new ATOM 657 N THR P 38 -5.552 -1.265 -1.432 1.00 0.00 N ATOM 658 CA THR P 38 -5.117 -2.623 -1.028 1.00 0.00 C ATOM 659 C THR P 38 -5.800 -3.145 0.245 1.00 0.00 C ATOM 660 O THR P 38 -5.580 -4.294 0.634 1.00 0.00 O ATOM 661 CB THR P 38 -3.588 -2.713 -0.866 1.00 0.00 C ATOM 662 OG1 THR P 38 -3.120 -1.753 0.050 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.841 -2.517 -2.185 1.00 0.00 C ATOM 0 H THR P 38 -5.016 -0.527 -0.976 1.00 0.00 H new ATOM 0 HA THR P 38 -5.433 -3.266 -1.849 1.00 0.00 H new ATOM 0 HB THR P 38 -3.389 -3.720 -0.499 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.127 -0.868 -0.371 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.768 -2.591 -2.010 1.00 0.00 H new ATOM 0 HG22 THR P 38 -3.147 -3.286 -2.894 1.00 0.00 H new ATOM 0 HG23 THR P 38 -3.075 -1.534 -2.593 1.00 0.00 H new ATOM 671 N ASN P 39 -6.651 -2.336 0.884 1.00 0.00 N ATOM 672 CA ASN P 39 -7.293 -2.581 2.182 1.00 0.00 C ATOM 673 C ASN P 39 -6.284 -2.859 3.324 1.00 0.00 C ATOM 674 O ASN P 39 -6.302 -3.907 3.978 1.00 0.00 O ATOM 675 CB ASN P 39 -8.407 -3.635 2.018 1.00 0.00 C ATOM 676 CG ASN P 39 -9.446 -3.587 3.130 1.00 0.00 C ATOM 677 OD1 ASN P 39 -10.569 -3.138 2.946 1.00 0.00 O ATOM 678 ND2 ASN P 39 -9.114 -4.041 4.317 1.00 0.00 N ATOM 0 H ASN P 39 -6.927 -1.438 0.486 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.776 -1.663 2.516 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.903 -3.484 1.059 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -7.958 -4.628 1.992 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -9.791 -4.018 5.080 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -8.179 -4.417 4.476 1.00 0.00 H new ATOM 685 N LEU P 40 -5.398 -1.891 3.552 1.00 0.00 N ATOM 686 CA LEU P 40 -4.383 -1.831 4.606 1.00 0.00 C ATOM 687 C LEU P 40 -4.496 -0.523 5.412 1.00 0.00 C ATOM 688 O LEU P 40 -5.204 0.411 5.030 1.00 0.00 O ATOM 689 CB LEU P 40 -2.989 -1.936 3.954 1.00 0.00 C ATOM 690 CG LEU P 40 -2.662 -3.298 3.319 1.00 0.00 C ATOM 691 CD1 LEU P 40 -1.298 -3.208 2.643 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.602 -4.401 4.377 1.00 0.00 C ATOM 0 H LEU P 40 -5.368 -1.062 2.958 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.537 -2.659 5.299 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.906 -1.166 3.187 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -2.235 -1.715 4.710 1.00 0.00 H new ATOM 0 HG LEU P 40 -3.445 -3.541 2.601 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.053 -4.168 2.188 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.324 -2.437 1.873 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -0.540 -2.954 3.385 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -2.369 -5.352 3.898 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.828 -4.163 5.107 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -3.566 -4.475 4.881 1.00 0.00 H new ATOM 704 N THR P 41 -3.755 -0.445 6.519 1.00 0.00 N ATOM 705 CA THR P 41 -3.555 0.786 7.304 1.00 0.00 C ATOM 706 C THR P 41 -2.313 1.535 6.818 1.00 0.00 C ATOM 707 O THR P 41 -1.253 0.933 6.620 1.00 0.00 O ATOM 708 CB THR P 41 -3.432 0.486 8.804 1.00 0.00 C ATOM 709 OG1 THR P 41 -2.431 -0.486 9.029 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.728 -0.062 9.395 1.00 0.00 C ATOM 0 H THR P 41 -3.264 -1.250 6.907 1.00 0.00 H new ATOM 0 HA THR P 41 -4.433 1.414 7.157 1.00 0.00 H new ATOM 0 HB THR P 41 -3.186 1.433 9.284 1.00 0.00 H new ATOM 0 HG1 THR P 41 -1.568 -0.042 9.161 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.589 -0.258 10.458 1.00 0.00 H new ATOM 0 HG22 THR P 41 -5.526 0.669 9.262 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.996 -0.989 8.887 1.00 0.00 H new ATOM 718 N GLU P 42 -2.402 2.855 6.668 1.00 0.00 N ATOM 719 CA GLU P 42 -1.331 3.689 6.104 1.00 0.00 C ATOM 720 C GLU P 42 -0.031 3.688 6.928 1.00 0.00 C ATOM 721 O GLU P 42 1.050 3.796 6.355 1.00 0.00 O ATOM 722 CB GLU P 42 -1.845 5.118 5.852 1.00 0.00 C ATOM 723 CG GLU P 42 -2.089 5.993 7.095 1.00 0.00 C ATOM 724 CD GLU P 42 -3.099 5.397 8.099 1.00 0.00 C ATOM 725 OE1 GLU P 42 -4.168 4.892 7.677 1.00 0.00 O ATOM 726 OE2 GLU P 42 -2.806 5.395 9.318 1.00 0.00 O ATOM 0 H GLU P 42 -3.230 3.387 6.937 1.00 0.00 H new ATOM 0 HA GLU P 42 -1.056 3.235 5.152 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -1.127 5.630 5.211 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.779 5.050 5.294 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.139 6.154 7.605 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.448 6.971 6.773 1.00 0.00 H new ATOM 733 N ALA P 43 -0.106 3.497 8.250 1.00 0.00 N ATOM 734 CA ALA P 43 1.073 3.396 9.113 1.00 0.00 C ATOM 735 C ALA P 43 1.886 2.110 8.860 1.00 0.00 C ATOM 736 O ALA P 43 3.118 2.149 8.830 1.00 0.00 O ATOM 737 CB ALA P 43 0.613 3.502 10.572 1.00 0.00 C ATOM 0 H ALA P 43 -0.990 3.408 8.752 1.00 0.00 H new ATOM 0 HA ALA P 43 1.753 4.215 8.880 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.477 3.429 11.232 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.117 4.460 10.728 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.083 2.693 10.794 1.00 0.00 H new ATOM 743 N ARG P 44 1.214 0.978 8.598 1.00 0.00 N ATOM 744 CA ARG P 44 1.876 -0.285 8.209 1.00 0.00 C ATOM 745 C ARG P 44 2.485 -0.187 6.814 1.00 0.00 C ATOM 746 O ARG P 44 3.610 -0.633 6.611 1.00 0.00 O ATOM 747 CB ARG P 44 0.912 -1.473 8.313 1.00 0.00 C ATOM 748 CG ARG P 44 0.584 -1.781 9.779 1.00 0.00 C ATOM 749 CD ARG P 44 -0.366 -2.975 9.861 1.00 0.00 C ATOM 750 NE ARG P 44 -0.710 -3.298 11.258 1.00 0.00 N ATOM 751 CZ ARG P 44 -1.593 -2.695 12.034 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.363 -1.733 11.616 1.00 0.00 N ATOM 753 NH2 ARG P 44 -1.727 -3.067 13.274 1.00 0.00 N ATOM 0 H ARG P 44 0.198 0.909 8.649 1.00 0.00 H new ATOM 0 HA ARG P 44 2.691 -0.458 8.911 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.006 -1.251 7.769 1.00 0.00 H new ATOM 0 HB3 ARG P 44 1.357 -2.350 7.843 1.00 0.00 H new ATOM 0 HG2 ARG P 44 1.501 -1.996 10.328 1.00 0.00 H new ATOM 0 HG3 ARG P 44 0.128 -0.910 10.249 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -1.276 -2.756 9.303 1.00 0.00 H new ATOM 0 HD3 ARG P 44 0.096 -3.842 9.389 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.206 -4.081 11.675 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.300 -1.413 10.650 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.029 -1.299 12.255 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -1.151 -3.823 13.645 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -2.408 -2.603 13.875 1.00 0.00 H new ATOM 767 N VAL P 45 1.796 0.476 5.882 1.00 0.00 N ATOM 768 CA VAL P 45 2.335 0.798 4.548 1.00 0.00 C ATOM 769 C VAL P 45 3.557 1.721 4.641 1.00 0.00 C ATOM 770 O VAL P 45 4.545 1.489 3.947 1.00 0.00 O ATOM 771 CB VAL P 45 1.226 1.392 3.657 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.753 1.972 2.343 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.201 0.302 3.314 1.00 0.00 C ATOM 0 H VAL P 45 0.843 0.809 6.027 1.00 0.00 H new ATOM 0 HA VAL P 45 2.681 -0.125 4.083 1.00 0.00 H new ATOM 0 HB VAL P 45 0.777 2.204 4.229 1.00 0.00 H new ATOM 0 HG11 VAL P 45 0.922 2.373 1.763 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.465 2.769 2.557 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.248 1.187 1.772 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.582 0.724 2.684 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.697 -0.509 2.781 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.241 -0.084 4.233 1.00 0.00 H new ATOM 783 N ARG P 46 3.555 2.723 5.531 1.00 0.00 N ATOM 784 CA ARG P 46 4.705 3.613 5.770 1.00 0.00 C ATOM 785 C ARG P 46 5.935 2.836 6.249 1.00 0.00 C ATOM 786 O ARG P 46 7.021 3.020 5.698 1.00 0.00 O ATOM 787 CB ARG P 46 4.280 4.715 6.756 1.00 0.00 C ATOM 788 CG ARG P 46 5.342 5.807 6.962 1.00 0.00 C ATOM 789 CD ARG P 46 4.912 6.796 8.055 1.00 0.00 C ATOM 790 NE ARG P 46 3.662 7.504 7.703 1.00 0.00 N ATOM 791 CZ ARG P 46 2.545 7.579 8.408 1.00 0.00 C ATOM 792 NH1 ARG P 46 2.424 7.046 9.591 1.00 0.00 N ATOM 793 NH2 ARG P 46 1.510 8.205 7.930 1.00 0.00 N ATOM 0 H ARG P 46 2.747 2.943 6.113 1.00 0.00 H new ATOM 0 HA ARG P 46 5.005 4.081 4.832 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.362 5.178 6.395 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.050 4.259 7.719 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.292 5.348 7.236 1.00 0.00 H new ATOM 0 HG3 ARG P 46 5.504 6.342 6.026 1.00 0.00 H new ATOM 0 HD2 ARG P 46 4.773 6.260 8.994 1.00 0.00 H new ATOM 0 HD3 ARG P 46 5.707 7.524 8.218 1.00 0.00 H new ATOM 0 HE ARG P 46 3.661 7.994 6.808 1.00 0.00 H new ATOM 0 HH11 ARG P 46 3.210 6.547 10.008 1.00 0.00 H new ATOM 0 HH12 ARG P 46 1.544 7.128 10.100 1.00 0.00 H new ATOM 0 HH21 ARG P 46 1.558 8.640 7.009 1.00 0.00 H new ATOM 0 HH22 ARG P 46 0.651 8.261 8.476 1.00 0.00 H new ATOM 807 N VAL P 47 5.755 1.918 7.204 1.00 0.00 N ATOM 808 CA VAL P 47 6.812 1.012 7.694 1.00 0.00 C ATOM 809 C VAL P 47 7.258 0.022 6.608 1.00 0.00 C ATOM 810 O VAL P 47 8.456 -0.241 6.485 1.00 0.00 O ATOM 811 CB VAL P 47 6.348 0.288 8.977 1.00 0.00 C ATOM 812 CG1 VAL P 47 7.327 -0.794 9.449 1.00 0.00 C ATOM 813 CG2 VAL P 47 6.203 1.292 10.131 1.00 0.00 C ATOM 0 H VAL P 47 4.858 1.777 7.669 1.00 0.00 H new ATOM 0 HA VAL P 47 7.686 1.613 7.945 1.00 0.00 H new ATOM 0 HB VAL P 47 5.398 -0.181 8.720 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.942 -1.264 10.354 1.00 0.00 H new ATOM 0 HG12 VAL P 47 7.440 -1.547 8.669 1.00 0.00 H new ATOM 0 HG13 VAL P 47 8.296 -0.341 9.659 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.875 0.769 11.029 1.00 0.00 H new ATOM 0 HG22 VAL P 47 7.164 1.771 10.320 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.467 2.050 9.864 1.00 0.00 H new ATOM 823 N TRP P 48 6.342 -0.477 5.772 1.00 0.00 N ATOM 824 CA TRP P 48 6.676 -1.345 4.638 1.00 0.00 C ATOM 825 C TRP P 48 7.563 -0.618 3.619 1.00 0.00 C ATOM 826 O TRP P 48 8.620 -1.132 3.253 1.00 0.00 O ATOM 827 CB TRP P 48 5.394 -1.888 3.988 1.00 0.00 C ATOM 828 CG TRP P 48 5.637 -2.921 2.933 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.604 -4.259 3.121 1.00 0.00 C ATOM 830 CD2 TRP P 48 5.996 -2.723 1.529 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.945 -4.901 1.945 1.00 0.00 N ATOM 832 CE2 TRP P 48 6.220 -4.003 0.937 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.170 -1.593 0.701 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.626 -4.152 -0.397 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.571 -1.729 -0.641 1.00 0.00 C ATOM 836 CH2 TRP P 48 6.805 -3.004 -1.188 1.00 0.00 C ATOM 0 H TRP P 48 5.344 -0.289 5.863 1.00 0.00 H new ATOM 0 HA TRP P 48 7.251 -2.192 5.011 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.760 -2.318 4.763 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.842 -1.057 3.548 1.00 0.00 H new ATOM 0 HD1 TRP P 48 5.350 -4.751 4.048 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.988 -5.914 1.837 1.00 0.00 H new ATOM 0 HE3 TRP P 48 5.992 -0.607 1.104 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.799 -5.135 -0.811 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 6.700 -0.850 -1.255 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.122 -3.101 -2.216 1.00 0.00 H new ATOM 847 N PHE P 49 7.207 0.613 3.230 1.00 0.00 N ATOM 848 CA PHE P 49 8.022 1.433 2.326 1.00 0.00 C ATOM 849 C PHE P 49 9.380 1.802 2.930 1.00 0.00 C ATOM 850 O PHE P 49 10.382 1.753 2.219 1.00 0.00 O ATOM 851 CB PHE P 49 7.247 2.683 1.879 1.00 0.00 C ATOM 852 CG PHE P 49 6.534 2.478 0.558 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.231 2.686 -0.647 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.204 2.021 0.528 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.606 2.420 -1.878 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.581 1.750 -0.703 1.00 0.00 C ATOM 857 CZ PHE P 49 5.287 1.938 -1.903 1.00 0.00 C ATOM 0 H PHE P 49 6.346 1.068 3.533 1.00 0.00 H new ATOM 0 HA PHE P 49 8.233 0.827 1.445 1.00 0.00 H new ATOM 0 HB2 PHE P 49 6.518 2.949 2.645 1.00 0.00 H new ATOM 0 HB3 PHE P 49 7.937 3.522 1.790 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.247 3.050 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE P 49 4.661 1.878 1.451 1.00 0.00 H new ATOM 0 HE1 PHE P 49 7.139 2.586 -2.803 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.560 1.398 -0.726 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.814 1.711 -2.847 1.00 0.00 H new ATOM 867 N LYS P 50 9.454 2.092 4.237 1.00 0.00 N ATOM 868 CA LYS P 50 10.730 2.320 4.943 1.00 0.00 C ATOM 869 C LYS P 50 11.652 1.094 4.862 1.00 0.00 C ATOM 870 O LYS P 50 12.839 1.235 4.569 1.00 0.00 O ATOM 871 CB LYS P 50 10.430 2.737 6.395 1.00 0.00 C ATOM 872 CG LYS P 50 11.689 3.186 7.153 1.00 0.00 C ATOM 873 CD LYS P 50 11.332 3.650 8.574 1.00 0.00 C ATOM 874 CE LYS P 50 12.542 4.212 9.336 1.00 0.00 C ATOM 875 NZ LYS P 50 13.544 3.166 9.677 1.00 0.00 N ATOM 0 H LYS P 50 8.633 2.176 4.837 1.00 0.00 H new ATOM 0 HA LYS P 50 11.274 3.128 4.455 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.703 3.549 6.393 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.972 1.900 6.922 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.402 2.363 7.202 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.175 3.998 6.612 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.556 4.414 8.518 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.914 2.812 9.131 1.00 0.00 H new ATOM 0 HE2 LYS P 50 13.020 4.983 8.732 1.00 0.00 H new ATOM 0 HE3 LYS P 50 12.198 4.692 10.252 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 14.338 3.600 10.190 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 13.099 2.442 10.276 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 13.896 2.724 8.804 1.00 0.00 H new ATOM 889 N ASN P 51 11.101 -0.110 5.037 1.00 0.00 N ATOM 890 CA ASN P 51 11.838 -1.373 4.897 1.00 0.00 C ATOM 891 C ASN P 51 12.260 -1.647 3.443 1.00 0.00 C ATOM 892 O ASN P 51 13.411 -2.020 3.202 1.00 0.00 O ATOM 893 CB ASN P 51 10.995 -2.529 5.470 1.00 0.00 C ATOM 894 CG ASN P 51 11.154 -2.667 6.973 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.982 -3.425 7.458 1.00 0.00 O ATOM 896 ND2 ASN P 51 10.394 -1.937 7.755 1.00 0.00 N ATOM 0 H ASN P 51 10.119 -0.239 5.283 1.00 0.00 H new ATOM 0 HA ASN P 51 12.763 -1.291 5.468 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.944 -2.363 5.232 1.00 0.00 H new ATOM 0 HB3 ASN P 51 11.287 -3.462 4.989 1.00 0.00 H new ATOM 0 HD21 ASN P 51 10.494 -2.002 8.768 1.00 0.00 H new ATOM 0 HD22 ASN P 51 9.704 -1.305 7.350 1.00 0.00 H new ATOM 903 N ARG P 52 11.371 -1.427 2.464 1.00 0.00 N ATOM 904 CA ARG P 52 11.667 -1.651 1.037 1.00 0.00 C ATOM 905 C ARG P 52 12.735 -0.681 0.522 1.00 0.00 C ATOM 906 O ARG P 52 13.665 -1.109 -0.160 1.00 0.00 O ATOM 907 CB ARG P 52 10.369 -1.572 0.202 1.00 0.00 C ATOM 908 CG ARG P 52 10.267 -2.634 -0.906 1.00 0.00 C ATOM 909 CD ARG P 52 11.493 -2.759 -1.816 1.00 0.00 C ATOM 910 NE ARG P 52 11.257 -3.745 -2.883 1.00 0.00 N ATOM 911 CZ ARG P 52 12.097 -4.112 -3.828 1.00 0.00 C ATOM 912 NH1 ARG P 52 13.282 -3.580 -3.945 1.00 0.00 N ATOM 913 NH2 ARG P 52 11.762 -5.038 -4.675 1.00 0.00 N ATOM 0 H ARG P 52 10.425 -1.088 2.637 1.00 0.00 H new ATOM 0 HA ARG P 52 12.079 -2.654 0.927 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.514 -1.676 0.870 1.00 0.00 H new ATOM 0 HB3 ARG P 52 10.301 -0.583 -0.251 1.00 0.00 H new ATOM 0 HG2 ARG P 52 10.081 -3.602 -0.441 1.00 0.00 H new ATOM 0 HG3 ARG P 52 9.399 -2.406 -1.525 1.00 0.00 H new ATOM 0 HD2 ARG P 52 11.724 -1.789 -2.256 1.00 0.00 H new ATOM 0 HD3 ARG P 52 12.360 -3.056 -1.226 1.00 0.00 H new ATOM 0 HE ARG P 52 10.341 -4.194 -2.891 1.00 0.00 H new ATOM 0 HH11 ARG P 52 13.583 -2.856 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG P 52 13.908 -3.888 -4.689 1.00 0.00 H new ATOM 0 HH21 ARG P 52 10.846 -5.483 -4.609 1.00 0.00 H new ATOM 0 HH22 ARG P 52 12.415 -5.321 -5.406 1.00 0.00 H new