USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 367 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 THR OG1 : rot 180:sc= -0.808 USER MOD Single : A 16 GLN : amide:sc= -1.29 K(o=-1.3,f=-2.5) USER MOD Single : A 18 GLN : amide:sc= -1.4 X(o=-1.4,f=-1.7) USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0114) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.559 F(o=-1.3,f=-0.56) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -3.64! C(o=-4.3!,f=-3.6!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.302 X(o=-0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.031 -3.038 -3.654 1.00 0.00 N ATOM 191 CA THR A 15 12.686 -2.010 -4.453 1.00 0.00 C ATOM 192 C THR A 15 11.663 -1.090 -5.110 1.00 0.00 C ATOM 193 O THR A 15 10.485 -1.432 -5.215 1.00 0.00 O ATOM 194 CB THR A 15 13.577 -2.631 -5.546 1.00 0.00 C ATOM 195 OG1 THR A 15 12.765 -3.301 -6.517 1.00 0.00 O ATOM 196 CG2 THR A 15 14.569 -3.612 -4.942 1.00 0.00 C ATOM 0 HA THR A 15 13.309 -1.430 -3.773 1.00 0.00 H new ATOM 0 HB THR A 15 14.134 -1.829 -6.030 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.338 -3.692 -7.209 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.187 -4.038 -5.733 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.204 -3.092 -4.225 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.028 -4.411 -4.435 1.00 0.00 H new ATOM 204 N GLN A 16 12.121 0.077 -5.551 1.00 0.00 N ATOM 205 CA GLN A 16 11.244 1.046 -6.197 1.00 0.00 C ATOM 206 C GLN A 16 10.574 0.440 -7.425 1.00 0.00 C ATOM 207 O GLN A 16 9.441 0.786 -7.759 1.00 0.00 O ATOM 208 CB GLN A 16 12.034 2.294 -6.596 1.00 0.00 C ATOM 209 CG GLN A 16 11.172 3.537 -6.748 1.00 0.00 C ATOM 210 CD GLN A 16 10.370 3.538 -8.034 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.158 3.323 -8.023 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.044 3.782 -9.151 1.00 0.00 N ATOM 0 H GLN A 16 13.094 0.374 -5.473 1.00 0.00 H new ATOM 0 HA GLN A 16 10.469 1.328 -5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.801 2.484 -5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.549 2.102 -7.537 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.491 3.608 -5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.809 4.421 -6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.049 3.955 -9.113 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.557 3.797 -10.047 1.00 0.00 H new ATOM 221 N GLU A 17 11.281 -0.466 -8.093 1.00 0.00 N ATOM 222 CA GLU A 17 10.755 -1.119 -9.285 1.00 0.00 C ATOM 223 C GLU A 17 9.587 -2.036 -8.932 1.00 0.00 C ATOM 224 O GLU A 17 8.711 -2.290 -9.759 1.00 0.00 O ATOM 225 CB GLU A 17 11.854 -1.921 -9.983 1.00 0.00 C ATOM 226 CG GLU A 17 12.768 -1.074 -10.852 1.00 0.00 C ATOM 227 CD GLU A 17 13.807 -1.899 -11.586 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.520 -2.347 -12.716 1.00 0.00 O ATOM 229 OE2 GLU A 17 14.907 -2.098 -11.030 1.00 0.00 O ATOM 0 H GLU A 17 12.220 -0.764 -7.828 1.00 0.00 H new ATOM 0 HA GLU A 17 10.396 -0.345 -9.963 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.454 -2.431 -9.229 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.393 -2.693 -10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.167 -0.525 -11.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.271 -0.334 -10.230 1.00 0.00 H new ATOM 236 N GLN A 18 9.583 -2.531 -7.698 1.00 0.00 N ATOM 237 CA GLN A 18 8.524 -3.421 -7.235 1.00 0.00 C ATOM 238 C GLN A 18 7.402 -2.631 -6.570 1.00 0.00 C ATOM 239 O GLN A 18 6.224 -2.952 -6.736 1.00 0.00 O ATOM 240 CB GLN A 18 9.089 -4.452 -6.256 1.00 0.00 C ATOM 241 CG GLN A 18 10.250 -5.255 -6.819 1.00 0.00 C ATOM 242 CD GLN A 18 10.872 -6.180 -5.793 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.003 -5.827 -4.620 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.259 -7.373 -6.229 1.00 0.00 N ATOM 0 H GLN A 18 10.301 -2.331 -7.001 1.00 0.00 H new ATOM 0 HA GLN A 18 8.114 -3.940 -8.101 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.417 -3.940 -5.352 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.293 -5.137 -5.963 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.902 -5.843 -7.669 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.011 -4.571 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.131 -7.624 -7.209 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.684 -8.039 -5.583 1.00 0.00 H new ATOM 253 N ILE A 19 7.773 -1.601 -5.820 1.00 0.00 N ATOM 254 CA ILE A 19 6.797 -0.766 -5.131 1.00 0.00 C ATOM 255 C ILE A 19 5.855 -0.090 -6.122 1.00 0.00 C ATOM 256 O ILE A 19 4.682 0.132 -5.825 1.00 0.00 O ATOM 257 CB ILE A 19 7.483 0.315 -4.275 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.237 -0.331 -3.110 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.459 1.315 -3.762 1.00 0.00 C ATOM 260 CD1 ILE A 19 8.704 0.663 -2.069 1.00 0.00 C ATOM 0 H ILE A 19 8.744 -1.324 -5.673 1.00 0.00 H new ATOM 0 HA ILE A 19 6.224 -1.425 -4.479 1.00 0.00 H new ATOM 0 HB ILE A 19 8.201 0.849 -4.897 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.591 -1.068 -2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.101 -0.869 -3.500 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.960 2.072 -3.159 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.963 1.794 -4.606 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.719 0.797 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.230 0.136 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.376 1.386 -2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.843 1.184 -1.651 1.00 0.00 H new ATOM 272 N GLU A 20 6.378 0.233 -7.302 1.00 0.00 N ATOM 273 CA GLU A 20 5.583 0.883 -8.336 1.00 0.00 C ATOM 274 C GLU A 20 4.465 -0.036 -8.820 1.00 0.00 C ATOM 275 O GLU A 20 3.331 0.399 -9.017 1.00 0.00 O ATOM 276 CB GLU A 20 6.471 1.287 -9.515 1.00 0.00 C ATOM 277 CG GLU A 20 7.286 0.137 -10.085 1.00 0.00 C ATOM 278 CD GLU A 20 7.950 0.491 -11.402 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.927 1.267 -11.385 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.491 -0.011 -12.450 1.00 0.00 O ATOM 0 H GLU A 20 7.348 0.055 -7.564 1.00 0.00 H new ATOM 0 HA GLU A 20 5.134 1.778 -7.905 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.845 1.704 -10.304 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.149 2.078 -9.194 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.050 -0.155 -9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.637 -0.727 -10.230 1.00 0.00 H new ATOM 287 N ALA A 21 4.794 -1.310 -9.011 1.00 0.00 N ATOM 288 CA ALA A 21 3.818 -2.290 -9.471 1.00 0.00 C ATOM 289 C ALA A 21 2.918 -2.746 -8.327 1.00 0.00 C ATOM 290 O ALA A 21 1.751 -3.080 -8.537 1.00 0.00 O ATOM 291 CB ALA A 21 4.524 -3.484 -10.096 1.00 0.00 C ATOM 0 H ALA A 21 5.729 -1.687 -8.854 1.00 0.00 H new ATOM 0 HA ALA A 21 3.191 -1.816 -10.226 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.783 -4.208 -10.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.121 -3.150 -10.945 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.175 -3.950 -9.356 1.00 0.00 H new ATOM 297 N LEU A 22 3.467 -2.758 -7.117 1.00 0.00 N ATOM 298 CA LEU A 22 2.712 -3.173 -5.939 1.00 0.00 C ATOM 299 C LEU A 22 1.731 -2.087 -5.509 1.00 0.00 C ATOM 300 O LEU A 22 0.725 -2.368 -4.861 1.00 0.00 O ATOM 301 CB LEU A 22 3.665 -3.500 -4.789 1.00 0.00 C ATOM 302 CG LEU A 22 4.405 -4.835 -4.887 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.735 -4.765 -4.154 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.546 -5.962 -4.333 1.00 0.00 C ATOM 0 H LEU A 22 4.431 -2.485 -6.926 1.00 0.00 H new ATOM 0 HA LEU A 22 2.144 -4.066 -6.198 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.404 -2.702 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.097 -3.490 -3.859 1.00 0.00 H new ATOM 0 HG LEU A 22 4.605 -5.041 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.246 -5.724 -4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.354 -3.985 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.560 -4.535 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.088 -6.904 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.314 -5.762 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.620 -6.028 -4.904 1.00 0.00 H new ATOM 316 N GLU A 23 2.033 -0.845 -5.877 1.00 0.00 N ATOM 317 CA GLU A 23 1.176 0.283 -5.530 1.00 0.00 C ATOM 318 C GLU A 23 0.009 0.400 -6.506 1.00 0.00 C ATOM 319 O GLU A 23 -1.135 0.612 -6.102 1.00 0.00 O ATOM 320 CB GLU A 23 1.984 1.582 -5.527 1.00 0.00 C ATOM 321 CG GLU A 23 2.679 1.863 -4.205 1.00 0.00 C ATOM 322 CD GLU A 23 2.875 3.344 -3.950 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.211 4.071 -4.909 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.693 3.777 -2.794 1.00 0.00 O ATOM 0 H GLU A 23 2.863 -0.595 -6.414 1.00 0.00 H new ATOM 0 HA GLU A 23 0.776 0.109 -4.531 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.732 1.537 -6.319 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.320 2.414 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.093 1.433 -3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.649 1.366 -4.196 1.00 0.00 H new ATOM 331 N LYS A 24 0.306 0.261 -7.794 1.00 0.00 N ATOM 332 CA LYS A 24 -0.717 0.351 -8.829 1.00 0.00 C ATOM 333 C LYS A 24 -1.802 -0.700 -8.614 1.00 0.00 C ATOM 334 O LYS A 24 -2.993 -0.394 -8.665 1.00 0.00 O ATOM 335 CB LYS A 24 -0.088 0.173 -10.213 1.00 0.00 C ATOM 336 CG LYS A 24 -0.826 0.912 -11.316 1.00 0.00 C ATOM 337 CD LYS A 24 0.082 1.198 -12.500 1.00 0.00 C ATOM 338 CE LYS A 24 -0.403 2.400 -13.296 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.070 3.685 -12.620 1.00 0.00 N ATOM 0 H LYS A 24 1.247 0.086 -8.146 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.174 1.339 -8.768 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.944 0.522 -10.181 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.058 -0.889 -10.456 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.679 0.318 -11.645 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.222 1.849 -10.925 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.097 1.380 -12.146 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.123 0.323 -13.149 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.048 2.384 -14.288 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.482 2.332 -13.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.788 4.399 -12.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.052 3.541 -11.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.863 4.014 -12.940 1.00 0.00 H new ATOM 353 N GLU A 25 -1.382 -1.938 -8.372 1.00 0.00 N ATOM 354 CA GLU A 25 -2.319 -3.032 -8.148 1.00 0.00 C ATOM 355 C GLU A 25 -3.198 -2.756 -6.933 1.00 0.00 C ATOM 356 O GLU A 25 -4.379 -3.102 -6.914 1.00 0.00 O ATOM 357 CB GLU A 25 -1.563 -4.349 -7.956 1.00 0.00 C ATOM 358 CG GLU A 25 -2.470 -5.533 -7.665 1.00 0.00 C ATOM 359 CD GLU A 25 -3.569 -5.693 -8.697 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.599 -4.997 -8.580 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.400 -6.515 -9.622 1.00 0.00 O ATOM 0 H GLU A 25 -0.399 -2.208 -8.326 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.959 -3.113 -9.026 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.982 -4.559 -8.854 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.854 -4.235 -7.136 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.873 -6.444 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.918 -5.409 -6.679 1.00 0.00 H new ATOM 368 N PHE A 26 -2.613 -2.129 -5.916 1.00 0.00 N ATOM 369 CA PHE A 26 -3.342 -1.807 -4.695 1.00 0.00 C ATOM 370 C PHE A 26 -4.389 -0.728 -4.956 1.00 0.00 C ATOM 371 O PHE A 26 -5.515 -0.811 -4.464 1.00 0.00 O ATOM 372 CB PHE A 26 -2.373 -1.341 -3.606 1.00 0.00 C ATOM 373 CG PHE A 26 -3.036 -1.089 -2.282 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.839 0.025 -2.095 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.856 -1.966 -1.225 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.450 0.259 -0.877 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.465 -1.737 -0.006 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.262 -0.622 0.168 1.00 0.00 C ATOM 0 H PHE A 26 -1.636 -1.834 -5.914 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.852 -2.709 -4.356 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.595 -2.094 -3.477 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.880 -0.427 -3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.989 0.718 -2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.233 -2.838 -1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.074 1.131 -0.744 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.318 -2.429 0.810 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.737 -0.440 1.121 1.00 0.00 H new ATOM 388 N GLU A 27 -4.010 0.282 -5.731 1.00 0.00 N ATOM 389 CA GLU A 27 -4.916 1.378 -6.055 1.00 0.00 C ATOM 390 C GLU A 27 -6.211 0.850 -6.666 1.00 0.00 C ATOM 391 O GLU A 27 -7.278 1.439 -6.491 1.00 0.00 O ATOM 392 CB GLU A 27 -4.246 2.354 -7.023 1.00 0.00 C ATOM 393 CG GLU A 27 -3.368 3.386 -6.334 1.00 0.00 C ATOM 394 CD GLU A 27 -4.140 4.621 -5.913 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.345 4.494 -5.614 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.538 5.714 -5.880 1.00 0.00 O ATOM 0 H GLU A 27 -3.082 0.365 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.156 1.902 -5.130 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.641 1.791 -7.734 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.016 2.869 -7.598 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.904 2.935 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.561 3.678 -7.006 1.00 0.00 H new ATOM 403 N ARG A 28 -6.110 -0.266 -7.382 1.00 0.00 N ATOM 404 CA ARG A 28 -7.272 -0.873 -8.019 1.00 0.00 C ATOM 405 C ARG A 28 -7.979 -1.829 -7.063 1.00 0.00 C ATOM 406 O ARG A 28 -9.206 -1.818 -6.951 1.00 0.00 O ATOM 407 CB ARG A 28 -6.853 -1.619 -9.287 1.00 0.00 C ATOM 408 CG ARG A 28 -8.010 -1.924 -10.225 1.00 0.00 C ATOM 409 CD ARG A 28 -8.243 -0.789 -11.209 1.00 0.00 C ATOM 410 NE ARG A 28 -8.954 0.330 -10.595 1.00 0.00 N ATOM 411 CZ ARG A 28 -9.024 1.541 -11.136 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.430 1.789 -12.294 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.690 2.507 -10.517 1.00 0.00 N ATOM 0 H ARG A 28 -5.235 -0.768 -7.535 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.966 -0.076 -8.287 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.111 -1.024 -9.820 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.369 -2.554 -9.005 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.804 -2.844 -10.772 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.916 -2.095 -9.644 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.285 -0.442 -11.595 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.815 -1.159 -12.060 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.422 0.173 -9.702 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.917 1.049 -12.773 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.486 2.720 -12.707 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.149 2.320 -9.625 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.744 3.437 -10.933 1.00 0.00 H new ATOM 427 N THR A 29 -7.198 -2.656 -6.376 1.00 0.00 N ATOM 428 CA THR A 29 -7.748 -3.619 -5.431 1.00 0.00 C ATOM 429 C THR A 29 -6.814 -3.820 -4.244 1.00 0.00 C ATOM 430 O THR A 29 -5.637 -4.141 -4.414 1.00 0.00 O ATOM 431 CB THR A 29 -8.005 -4.981 -6.103 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.537 -5.906 -5.149 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.722 -5.541 -6.700 1.00 0.00 C ATOM 0 H THR A 29 -6.181 -2.678 -6.457 1.00 0.00 H new ATOM 0 HA THR A 29 -8.695 -3.210 -5.079 1.00 0.00 H new ATOM 0 HB THR A 29 -8.727 -4.834 -6.906 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.699 -6.769 -5.585 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.929 -6.503 -7.169 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.336 -4.848 -7.448 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.981 -5.673 -5.911 1.00 0.00 H new ATOM 441 N HIS A 30 -7.345 -3.630 -3.040 1.00 0.00 N ATOM 442 CA HIS A 30 -6.558 -3.792 -1.823 1.00 0.00 C ATOM 443 C HIS A 30 -6.356 -5.269 -1.499 1.00 0.00 C ATOM 444 O HIS A 30 -5.523 -5.624 -0.665 1.00 0.00 O ATOM 445 CB HIS A 30 -7.243 -3.090 -0.650 1.00 0.00 C ATOM 446 CG HIS A 30 -7.446 -1.621 -0.867 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.341 -0.869 -1.987 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.797 -0.753 0.145 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.630 0.426 -1.636 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.902 0.469 -0.344 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.317 -3.364 -2.881 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.581 -3.337 -1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.210 -3.560 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.646 -3.237 0.250 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.093 -1.202 -2.919 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.960 -1.029 1.176 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.634 1.272 -2.307 1.00 0.00 H new ATOM 459 N TYR A 31 -7.125 -6.126 -2.162 1.00 0.00 N ATOM 460 CA TYR A 31 -7.033 -7.564 -1.943 1.00 0.00 C ATOM 461 C TYR A 31 -6.796 -8.302 -3.257 1.00 0.00 C ATOM 462 O TYR A 31 -7.721 -8.820 -3.884 1.00 0.00 O ATOM 463 CB TYR A 31 -8.309 -8.083 -1.276 1.00 0.00 C ATOM 464 CG TYR A 31 -8.703 -7.308 -0.040 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.808 -7.132 1.010 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.971 -6.752 0.080 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.165 -6.426 2.141 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.335 -6.042 1.208 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.429 -5.882 2.236 1.00 0.00 C ATOM 470 OH TYR A 31 -9.789 -5.177 3.362 1.00 0.00 O ATOM 0 H TYR A 31 -7.819 -5.849 -2.856 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.185 -7.751 -1.284 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.127 -8.044 -1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.169 -9.130 -1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.817 -7.555 0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.684 -6.877 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.458 -6.300 2.948 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.324 -5.614 1.285 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.712 -4.860 3.268 1.00 0.00 H new ATOM 480 N PRO A 32 -5.525 -8.353 -3.685 1.00 0.00 N ATOM 481 CA PRO A 32 -5.135 -9.026 -4.928 1.00 0.00 C ATOM 482 C PRO A 32 -5.267 -10.542 -4.832 1.00 0.00 C ATOM 483 O PRO A 32 -4.388 -11.218 -4.296 1.00 0.00 O ATOM 484 CB PRO A 32 -3.668 -8.626 -5.101 1.00 0.00 C ATOM 485 CG PRO A 32 -3.190 -8.329 -3.723 1.00 0.00 C ATOM 486 CD PRO A 32 -4.372 -7.758 -2.988 1.00 0.00 C ATOM 0 HA PRO A 32 -5.771 -8.739 -5.765 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.090 -9.430 -5.556 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.569 -7.756 -5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.825 -9.232 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.362 -7.620 -3.741 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.357 -8.028 -1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.389 -6.669 -3.039 1.00 0.00 H new ATOM 494 N ASP A 33 -6.368 -11.070 -5.355 1.00 0.00 N ATOM 495 CA ASP A 33 -6.613 -12.507 -5.330 1.00 0.00 C ATOM 496 C ASP A 33 -5.447 -13.268 -5.953 1.00 0.00 C ATOM 497 O ASP A 33 -4.498 -12.667 -6.456 1.00 0.00 O ATOM 498 CB ASP A 33 -7.909 -12.838 -6.071 1.00 0.00 C ATOM 499 CG ASP A 33 -9.144 -12.499 -5.259 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.217 -12.922 -4.086 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.036 -11.810 -5.795 1.00 0.00 O ATOM 0 H ASP A 33 -7.105 -10.524 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.710 -12.816 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.936 -12.290 -7.013 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.921 -13.899 -6.319 1.00 0.00 H new ATOM 506 N VAL A 34 -5.526 -14.595 -5.916 1.00 0.00 N ATOM 507 CA VAL A 34 -4.478 -15.439 -6.477 1.00 0.00 C ATOM 508 C VAL A 34 -4.151 -15.030 -7.909 1.00 0.00 C ATOM 509 O VAL A 34 -2.989 -15.033 -8.317 1.00 0.00 O ATOM 510 CB VAL A 34 -4.884 -16.925 -6.460 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.169 -17.137 -7.244 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.762 -17.789 -7.014 1.00 0.00 C ATOM 0 H VAL A 34 -6.305 -15.108 -5.503 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.595 -15.304 -5.852 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.065 -17.223 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.440 -18.193 -7.221 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.969 -16.547 -6.797 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.021 -16.823 -8.277 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.065 -18.836 -6.995 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.547 -17.492 -8.041 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.868 -17.659 -6.404 1.00 0.00 H new ATOM 522 N PHE A 35 -5.183 -14.677 -8.669 1.00 0.00 N ATOM 523 CA PHE A 35 -5.005 -14.265 -10.056 1.00 0.00 C ATOM 524 C PHE A 35 -4.248 -12.943 -10.138 1.00 0.00 C ATOM 525 O PHE A 35 -3.657 -12.618 -11.168 1.00 0.00 O ATOM 526 CB PHE A 35 -6.364 -14.132 -10.748 1.00 0.00 C ATOM 527 CG PHE A 35 -6.913 -15.437 -11.247 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.155 -16.255 -12.069 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.190 -15.846 -10.895 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.658 -17.457 -12.529 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.698 -17.047 -11.352 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.932 -17.853 -12.171 1.00 0.00 C ATOM 0 H PHE A 35 -6.151 -14.668 -8.347 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.419 -15.030 -10.565 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.076 -13.690 -10.051 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.270 -13.442 -11.587 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.159 -15.950 -12.354 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.795 -15.219 -10.256 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.056 -18.086 -13.168 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.694 -17.355 -11.069 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.328 -18.791 -12.531 1.00 0.00 H new ATOM 542 N ALA A 36 -4.269 -12.186 -9.046 1.00 0.00 N ATOM 543 CA ALA A 36 -3.583 -10.901 -8.993 1.00 0.00 C ATOM 544 C ALA A 36 -2.166 -11.057 -8.454 1.00 0.00 C ATOM 545 O ALA A 36 -1.215 -10.510 -9.012 1.00 0.00 O ATOM 546 CB ALA A 36 -4.371 -9.918 -8.141 1.00 0.00 C ATOM 0 H ALA A 36 -4.754 -12.441 -8.186 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.515 -10.510 -10.008 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.848 -8.962 -8.110 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.362 -9.775 -8.573 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.469 -10.311 -7.129 1.00 0.00 H new ATOM 552 N ARG A 37 -2.032 -11.806 -7.364 1.00 0.00 N ATOM 553 CA ARG A 37 -0.731 -12.032 -6.747 1.00 0.00 C ATOM 554 C ARG A 37 0.206 -12.762 -7.705 1.00 0.00 C ATOM 555 O ARG A 37 1.380 -12.414 -7.827 1.00 0.00 O ATOM 556 CB ARG A 37 -0.887 -12.838 -5.457 1.00 0.00 C ATOM 557 CG ARG A 37 -1.201 -11.984 -4.240 1.00 0.00 C ATOM 558 CD ARG A 37 -0.885 -12.719 -2.946 1.00 0.00 C ATOM 559 NE ARG A 37 -1.690 -13.928 -2.793 1.00 0.00 N ATOM 560 CZ ARG A 37 -1.294 -14.992 -2.105 1.00 0.00 C ATOM 561 NH1 ARG A 37 -0.110 -14.997 -1.508 1.00 0.00 N ATOM 562 NH2 ARG A 37 -2.084 -16.055 -2.010 1.00 0.00 N ATOM 0 H ARG A 37 -2.809 -12.267 -6.890 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.296 -11.061 -6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.682 -13.571 -5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.032 -13.394 -5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.625 -11.060 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.254 -11.704 -4.253 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.172 -12.983 -2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.063 -12.056 -2.100 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.607 -13.956 -3.239 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.499 -14.182 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.191 -15.816 -0.980 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.996 -16.055 -2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.778 -16.872 -1.481 1.00 0.00 H new ATOM 576 N GLU A 38 -0.323 -13.777 -8.383 1.00 0.00 N ATOM 577 CA GLU A 38 0.467 -14.556 -9.329 1.00 0.00 C ATOM 578 C GLU A 38 0.977 -13.676 -10.467 1.00 0.00 C ATOM 579 O GLU A 38 2.184 -13.558 -10.681 1.00 0.00 O ATOM 580 CB GLU A 38 -0.366 -15.708 -9.895 1.00 0.00 C ATOM 581 CG GLU A 38 -0.472 -16.900 -8.958 1.00 0.00 C ATOM 582 CD GLU A 38 -1.005 -18.140 -9.649 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.213 -18.168 -9.967 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.215 -19.081 -9.872 1.00 0.00 O ATOM 0 H GLU A 38 -1.294 -14.078 -8.295 1.00 0.00 H new ATOM 0 HA GLU A 38 1.326 -14.965 -8.796 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.368 -15.344 -10.121 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.074 -16.035 -10.837 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.511 -17.116 -8.539 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.125 -16.645 -8.124 1.00 0.00 H new ATOM 591 N ARG A 39 0.050 -13.061 -11.193 1.00 0.00 N ATOM 592 CA ARG A 39 0.405 -12.194 -12.310 1.00 0.00 C ATOM 593 C ARG A 39 1.430 -11.150 -11.883 1.00 0.00 C ATOM 594 O ARG A 39 2.427 -10.923 -12.571 1.00 0.00 O ATOM 595 CB ARG A 39 -0.843 -11.503 -12.863 1.00 0.00 C ATOM 596 CG ARG A 39 -1.605 -12.341 -13.878 1.00 0.00 C ATOM 597 CD ARG A 39 -2.322 -11.468 -14.895 1.00 0.00 C ATOM 598 NE ARG A 39 -1.422 -10.992 -15.941 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.878 -11.783 -16.859 1.00 0.00 C ATOM 600 NH1 ARG A 39 -1.145 -13.082 -16.861 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.068 -11.276 -17.779 1.00 0.00 N ATOM 0 H ARG A 39 -0.953 -13.147 -11.028 1.00 0.00 H new ATOM 0 HA ARG A 39 0.846 -12.812 -13.092 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.508 -11.257 -12.035 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.551 -10.562 -13.328 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.914 -13.008 -14.393 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.330 -12.970 -13.361 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.136 -12.034 -15.348 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.771 -10.614 -14.387 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.199 -9.997 -15.968 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.769 -13.475 -16.157 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.726 -13.688 -17.567 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.138 -10.277 -17.782 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.349 -11.885 -18.483 1.00 0.00 H new ATOM 615 N LEU A 40 1.180 -10.514 -10.743 1.00 0.00 N ATOM 616 CA LEU A 40 2.081 -9.492 -10.222 1.00 0.00 C ATOM 617 C LEU A 40 3.425 -10.099 -9.834 1.00 0.00 C ATOM 618 O LEU A 40 4.479 -9.521 -10.101 1.00 0.00 O ATOM 619 CB LEU A 40 1.453 -8.798 -9.013 1.00 0.00 C ATOM 620 CG LEU A 40 1.853 -7.338 -8.795 1.00 0.00 C ATOM 621 CD1 LEU A 40 0.931 -6.409 -9.568 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.836 -6.997 -7.311 1.00 0.00 C ATOM 0 H LEU A 40 0.360 -10.689 -10.162 1.00 0.00 H new ATOM 0 HA LEU A 40 2.249 -8.756 -11.008 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.369 -8.846 -9.114 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.715 -9.363 -8.118 1.00 0.00 H new ATOM 0 HG LEU A 40 2.868 -7.200 -9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.232 -5.375 -9.400 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.994 -6.637 -10.632 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.095 -6.548 -9.227 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.123 -5.954 -7.174 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.833 -7.153 -6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.540 -7.640 -6.782 1.00 0.00 H new ATOM 634 N ALA A 41 3.381 -11.267 -9.202 1.00 0.00 N ATOM 635 CA ALA A 41 4.595 -11.954 -8.781 1.00 0.00 C ATOM 636 C ALA A 41 5.637 -11.963 -9.895 1.00 0.00 C ATOM 637 O ALA A 41 6.833 -11.825 -9.641 1.00 0.00 O ATOM 638 CB ALA A 41 4.274 -13.375 -8.346 1.00 0.00 C ATOM 0 H ALA A 41 2.517 -11.757 -8.970 1.00 0.00 H new ATOM 0 HA ALA A 41 5.013 -11.411 -7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.191 -13.876 -8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.572 -13.351 -7.512 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.829 -13.919 -9.179 1.00 0.00 H new ATOM 644 N ALA A 42 5.174 -12.126 -11.130 1.00 0.00 N ATOM 645 CA ALA A 42 6.065 -12.151 -12.283 1.00 0.00 C ATOM 646 C ALA A 42 6.319 -10.744 -12.811 1.00 0.00 C ATOM 647 O ALA A 42 7.277 -10.509 -13.548 1.00 0.00 O ATOM 648 CB ALA A 42 5.485 -13.032 -13.378 1.00 0.00 C ATOM 0 H ALA A 42 4.187 -12.243 -11.358 1.00 0.00 H new ATOM 0 HA ALA A 42 7.020 -12.568 -11.964 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.161 -13.042 -14.233 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.362 -14.047 -13.001 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.516 -12.639 -13.686 1.00 0.00 H new ATOM 654 N LYS A 43 5.454 -9.809 -12.431 1.00 0.00 N ATOM 655 CA LYS A 43 5.584 -8.424 -12.866 1.00 0.00 C ATOM 656 C LYS A 43 6.682 -7.709 -12.085 1.00 0.00 C ATOM 657 O LYS A 43 7.386 -6.856 -12.625 1.00 0.00 O ATOM 658 CB LYS A 43 4.255 -7.686 -12.690 1.00 0.00 C ATOM 659 CG LYS A 43 4.359 -6.186 -12.906 1.00 0.00 C ATOM 660 CD LYS A 43 4.113 -5.814 -14.359 1.00 0.00 C ATOM 661 CE LYS A 43 4.047 -4.305 -14.544 1.00 0.00 C ATOM 662 NZ LYS A 43 3.586 -3.935 -15.910 1.00 0.00 N ATOM 0 H LYS A 43 4.655 -9.986 -11.822 1.00 0.00 H new ATOM 0 HA LYS A 43 5.855 -8.425 -13.922 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.526 -8.096 -13.389 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.874 -7.875 -11.686 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.635 -5.675 -12.271 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.348 -5.841 -12.604 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.909 -6.223 -14.980 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.180 -6.265 -14.698 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.371 -3.877 -13.804 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.031 -3.873 -14.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.554 -2.899 -15.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.245 -4.322 -16.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.636 -4.325 -16.073 1.00 0.00 H new ATOM 676 N ILE A 44 6.824 -8.063 -10.812 1.00 0.00 N ATOM 677 CA ILE A 44 7.838 -7.458 -9.959 1.00 0.00 C ATOM 678 C ILE A 44 8.856 -8.494 -9.493 1.00 0.00 C ATOM 679 O ILE A 44 9.738 -8.195 -8.689 1.00 0.00 O ATOM 680 CB ILE A 44 7.208 -6.784 -8.727 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.172 -7.710 -8.085 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.570 -5.458 -9.115 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.408 -7.068 -6.948 1.00 0.00 C ATOM 0 H ILE A 44 6.249 -8.766 -10.349 1.00 0.00 H new ATOM 0 HA ILE A 44 8.343 -6.701 -10.559 1.00 0.00 H new ATOM 0 HB ILE A 44 7.995 -6.588 -7.999 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.465 -8.035 -8.848 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.675 -8.603 -7.715 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.129 -4.994 -8.233 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.330 -4.797 -9.531 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.793 -5.632 -9.860 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.692 -7.782 -6.542 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.105 -6.767 -6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.876 -6.191 -7.317 1.00 0.00 H new ATOM 695 N ASP A 45 8.726 -9.713 -10.004 1.00 0.00 N ATOM 696 CA ASP A 45 9.635 -10.795 -9.642 1.00 0.00 C ATOM 697 C ASP A 45 9.652 -11.008 -8.131 1.00 0.00 C ATOM 698 O ASP A 45 10.712 -10.992 -7.503 1.00 0.00 O ATOM 699 CB ASP A 45 11.048 -10.489 -10.142 1.00 0.00 C ATOM 700 CG ASP A 45 11.846 -11.747 -10.424 1.00 0.00 C ATOM 701 OD1 ASP A 45 12.397 -12.327 -9.465 1.00 0.00 O ATOM 702 OD2 ASP A 45 11.921 -12.152 -11.603 1.00 0.00 O ATOM 0 H ASP A 45 8.000 -9.977 -10.670 1.00 0.00 H new ATOM 0 HA ASP A 45 9.279 -11.710 -10.116 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.987 -9.889 -11.050 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.572 -9.889 -9.398 1.00 0.00 H new ATOM 707 N LEU A 46 8.472 -11.207 -7.554 1.00 0.00 N ATOM 708 CA LEU A 46 8.350 -11.423 -6.117 1.00 0.00 C ATOM 709 C LEU A 46 7.472 -12.633 -5.821 1.00 0.00 C ATOM 710 O LEU A 46 6.553 -12.963 -6.571 1.00 0.00 O ATOM 711 CB LEU A 46 7.771 -10.179 -5.442 1.00 0.00 C ATOM 712 CG LEU A 46 8.768 -9.071 -5.105 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.040 -7.773 -4.791 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.650 -9.485 -3.936 1.00 0.00 C ATOM 0 H LEU A 46 7.586 -11.223 -8.059 1.00 0.00 H new ATOM 0 HA LEU A 46 9.346 -11.615 -5.717 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.002 -9.762 -6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.277 -10.487 -4.521 1.00 0.00 H new ATOM 0 HG LEU A 46 9.404 -8.905 -5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.767 -6.996 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.452 -7.467 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.379 -7.924 -3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.354 -8.684 -3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.028 -9.679 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.201 -10.389 -4.198 1.00 0.00 H new ATOM 726 N PRO A 47 7.757 -13.312 -4.700 1.00 0.00 N ATOM 727 CA PRO A 47 7.002 -14.495 -4.277 1.00 0.00 C ATOM 728 C PRO A 47 5.587 -14.149 -3.824 1.00 0.00 C ATOM 729 O PRO A 47 5.382 -13.192 -3.079 1.00 0.00 O ATOM 730 CB PRO A 47 7.821 -15.038 -3.103 1.00 0.00 C ATOM 731 CG PRO A 47 8.551 -13.854 -2.570 1.00 0.00 C ATOM 732 CD PRO A 47 8.838 -12.976 -3.758 1.00 0.00 C ATOM 0 HA PRO A 47 6.873 -15.208 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.178 -15.481 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.512 -15.815 -3.429 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.950 -13.325 -1.830 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.474 -14.155 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.823 -11.920 -3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.820 -13.183 -4.183 1.00 0.00 H new ATOM 740 N GLU A 48 4.616 -14.935 -4.278 1.00 0.00 N ATOM 741 CA GLU A 48 3.221 -14.710 -3.920 1.00 0.00 C ATOM 742 C GLU A 48 3.082 -14.428 -2.426 1.00 0.00 C ATOM 743 O GLU A 48 2.167 -13.724 -1.999 1.00 0.00 O ATOM 744 CB GLU A 48 2.371 -15.923 -4.301 1.00 0.00 C ATOM 745 CG GLU A 48 0.945 -15.569 -4.692 1.00 0.00 C ATOM 746 CD GLU A 48 0.040 -16.784 -4.756 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.445 -17.795 -5.366 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.076 -16.723 -4.196 1.00 0.00 O ATOM 0 H GLU A 48 4.770 -15.733 -4.894 1.00 0.00 H new ATOM 0 HA GLU A 48 2.867 -13.839 -4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.848 -16.444 -5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.347 -16.617 -3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.541 -14.857 -3.972 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.951 -15.073 -5.663 1.00 0.00 H new ATOM 755 N ALA A 49 3.997 -14.983 -1.637 1.00 0.00 N ATOM 756 CA ALA A 49 3.978 -14.790 -0.192 1.00 0.00 C ATOM 757 C ALA A 49 4.333 -13.354 0.174 1.00 0.00 C ATOM 758 O ALA A 49 3.754 -12.777 1.094 1.00 0.00 O ATOM 759 CB ALA A 49 4.935 -15.762 0.482 1.00 0.00 C ATOM 0 H ALA A 49 4.760 -15.570 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 49 2.967 -14.988 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.911 -15.607 1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.634 -16.785 0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.946 -15.591 0.113 1.00 0.00 H new ATOM 765 N ARG A 50 5.290 -12.783 -0.550 1.00 0.00 N ATOM 766 CA ARG A 50 5.724 -11.414 -0.299 1.00 0.00 C ATOM 767 C ARG A 50 4.593 -10.426 -0.571 1.00 0.00 C ATOM 768 O ARG A 50 4.233 -9.626 0.294 1.00 0.00 O ATOM 769 CB ARG A 50 6.934 -11.072 -1.170 1.00 0.00 C ATOM 770 CG ARG A 50 8.268 -11.378 -0.507 1.00 0.00 C ATOM 771 CD ARG A 50 8.719 -10.236 0.390 1.00 0.00 C ATOM 772 NE ARG A 50 9.741 -10.660 1.344 1.00 0.00 N ATOM 773 CZ ARG A 50 10.146 -9.915 2.367 1.00 0.00 C ATOM 774 NH1 ARG A 50 9.619 -8.715 2.566 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.080 -10.371 3.192 1.00 0.00 N ATOM 0 H ARG A 50 5.780 -13.247 -1.315 1.00 0.00 H new ATOM 0 HA ARG A 50 6.007 -11.336 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.867 -11.628 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.899 -10.013 -1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.182 -12.292 0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.022 -11.561 -1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.111 -9.425 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.860 -9.839 0.931 1.00 0.00 H new ATOM 0 HE ARG A 50 10.167 -11.578 1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.901 -8.362 1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.931 -8.145 3.352 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.487 -11.294 3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.391 -9.799 3.977 1.00 0.00 H new ATOM 789 N ILE A 51 4.038 -10.488 -1.777 1.00 0.00 N ATOM 790 CA ILE A 51 2.948 -9.600 -2.162 1.00 0.00 C ATOM 791 C ILE A 51 1.952 -9.426 -1.021 1.00 0.00 C ATOM 792 O ILE A 51 1.538 -8.310 -0.711 1.00 0.00 O ATOM 793 CB ILE A 51 2.204 -10.126 -3.403 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.100 -10.033 -4.640 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.913 -9.350 -3.616 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.729 -11.013 -5.731 1.00 0.00 C ATOM 0 H ILE A 51 4.325 -11.144 -2.504 1.00 0.00 H new ATOM 0 HA ILE A 51 3.396 -8.635 -2.400 1.00 0.00 H new ATOM 0 HB ILE A 51 1.951 -11.174 -3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.049 -9.020 -5.040 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.134 -10.207 -4.343 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.399 -9.734 -4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.271 -9.465 -2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.143 -8.294 -3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.406 -10.890 -6.576 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.808 -12.031 -5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.706 -10.826 -6.056 1.00 0.00 H new ATOM 808 N GLN A 52 1.571 -10.538 -0.400 1.00 0.00 N ATOM 809 CA GLN A 52 0.624 -10.508 0.708 1.00 0.00 C ATOM 810 C GLN A 52 1.015 -9.447 1.731 1.00 0.00 C ATOM 811 O GLN A 52 0.252 -8.521 2.005 1.00 0.00 O ATOM 812 CB GLN A 52 0.549 -11.880 1.381 1.00 0.00 C ATOM 813 CG GLN A 52 0.389 -13.030 0.400 1.00 0.00 C ATOM 814 CD GLN A 52 -0.389 -14.192 0.986 1.00 0.00 C ATOM 815 OE1 GLN A 52 0.313 -15.272 1.311 1.00 0.00 O flip ATOM 816 NE2 GLN A 52 -1.608 -14.121 1.146 1.00 0.00 N flip ATOM 0 H GLN A 52 1.904 -11.470 -0.646 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.357 -10.254 0.306 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.454 -12.037 1.968 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.289 -11.888 2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.120 -12.671 -0.495 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.374 -13.377 0.089 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.108 -13.272 0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.117 -14.911 1.542 1.00 0.00 H new ATOM 825 N VAL A 53 2.211 -9.589 2.295 1.00 0.00 N ATOM 826 CA VAL A 53 2.705 -8.643 3.288 1.00 0.00 C ATOM 827 C VAL A 53 2.621 -7.210 2.771 1.00 0.00 C ATOM 828 O VAL A 53 1.931 -6.371 3.350 1.00 0.00 O ATOM 829 CB VAL A 53 4.163 -8.950 3.680 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.644 -7.981 4.750 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.294 -10.389 4.154 1.00 0.00 C ATOM 0 H VAL A 53 2.855 -10.350 2.081 1.00 0.00 H new ATOM 0 HA VAL A 53 2.070 -8.748 4.168 1.00 0.00 H new ATOM 0 HB VAL A 53 4.793 -8.822 2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.676 -8.213 5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.588 -6.961 4.369 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.014 -8.073 5.634 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.330 -10.589 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.653 -10.546 5.022 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.993 -11.065 3.353 1.00 0.00 H new ATOM 841 N TRP A 54 3.327 -6.938 1.679 1.00 0.00 N ATOM 842 CA TRP A 54 3.331 -5.607 1.084 1.00 0.00 C ATOM 843 C TRP A 54 1.936 -4.992 1.115 1.00 0.00 C ATOM 844 O TRP A 54 1.771 -3.819 1.449 1.00 0.00 O ATOM 845 CB TRP A 54 3.844 -5.671 -0.355 1.00 0.00 C ATOM 846 CG TRP A 54 4.116 -4.322 -0.950 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.338 -3.779 -1.225 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.144 -3.345 -1.339 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.185 -2.524 -1.763 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.848 -2.235 -1.844 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.747 -3.302 -1.313 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.201 -1.096 -2.316 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.107 -2.170 -1.781 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.833 -1.081 -2.278 1.00 0.00 C ATOM 0 H TRP A 54 3.904 -7.621 1.188 1.00 0.00 H new ATOM 0 HA TRP A 54 3.998 -4.975 1.671 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.759 -6.263 -0.381 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.111 -6.191 -0.972 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.286 -4.265 -1.046 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.943 -1.908 -2.055 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.178 -4.138 -0.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.759 -0.254 -2.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.028 -2.125 -1.763 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.303 -0.212 -2.639 1.00 0.00 H new ATOM 865 N PHE A 55 0.935 -5.792 0.763 1.00 0.00 N ATOM 866 CA PHE A 55 -0.447 -5.326 0.749 1.00 0.00 C ATOM 867 C PHE A 55 -0.999 -5.220 2.167 1.00 0.00 C ATOM 868 O PHE A 55 -1.754 -4.301 2.483 1.00 0.00 O ATOM 869 CB PHE A 55 -1.318 -6.272 -0.081 1.00 0.00 C ATOM 870 CG PHE A 55 -1.360 -5.922 -1.541 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.265 -6.159 -2.355 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.496 -5.359 -2.099 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.301 -5.838 -3.699 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.539 -5.036 -3.443 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.440 -5.276 -4.244 1.00 0.00 C ATOM 0 H PHE A 55 1.055 -6.766 0.484 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.466 -4.335 0.296 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.943 -7.289 0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.333 -6.261 0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.627 -6.600 -1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.358 -5.170 -1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.560 -6.026 -4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.431 -4.597 -3.865 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.470 -5.025 -5.294 1.00 0.00 H new ATOM 885 N SER A 56 -0.619 -6.168 3.017 1.00 0.00 N ATOM 886 CA SER A 56 -1.079 -6.185 4.400 1.00 0.00 C ATOM 887 C SER A 56 -0.757 -4.865 5.095 1.00 0.00 C ATOM 888 O SER A 56 -1.642 -4.205 5.638 1.00 0.00 O ATOM 889 CB SER A 56 -0.434 -7.345 5.161 1.00 0.00 C ATOM 890 OG SER A 56 -0.832 -7.347 6.521 1.00 0.00 O ATOM 0 H SER A 56 0.007 -6.935 2.772 1.00 0.00 H new ATOM 0 HA SER A 56 -2.161 -6.320 4.395 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.714 -8.290 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.651 -7.267 5.097 1.00 0.00 H new ATOM 0 HG SER A 56 -0.408 -8.099 6.985 1.00 0.00 H new ATOM 896 N ASN A 57 0.517 -4.487 5.074 1.00 0.00 N ATOM 897 CA ASN A 57 0.957 -3.247 5.703 1.00 0.00 C ATOM 898 C ASN A 57 0.307 -2.039 5.035 1.00 0.00 C ATOM 899 O ASN A 57 -0.092 -1.086 5.706 1.00 0.00 O ATOM 900 CB ASN A 57 2.481 -3.125 5.630 1.00 0.00 C ATOM 901 CG ASN A 57 3.182 -4.085 6.571 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.164 -3.902 7.789 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.807 -5.114 6.010 1.00 0.00 N ATOM 0 H ASN A 57 1.263 -5.022 4.628 1.00 0.00 H new ATOM 0 HA ASN A 57 0.651 -3.271 6.749 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.810 -3.316 4.609 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.773 -2.103 5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.298 -5.792 6.593 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.796 -5.226 4.996 1.00 0.00 H new ATOM 910 N ARG A 58 0.203 -2.085 3.711 1.00 0.00 N ATOM 911 CA ARG A 58 -0.398 -0.995 2.953 1.00 0.00 C ATOM 912 C ARG A 58 -1.760 -0.619 3.528 1.00 0.00 C ATOM 913 O ARG A 58 -2.009 0.542 3.853 1.00 0.00 O ATOM 914 CB ARG A 58 -0.544 -1.388 1.482 1.00 0.00 C ATOM 915 CG ARG A 58 -0.849 -0.215 0.565 1.00 0.00 C ATOM 916 CD ARG A 58 0.360 0.694 0.402 1.00 0.00 C ATOM 917 NE ARG A 58 -0.020 2.043 -0.008 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.506 2.336 -1.209 1.00 0.00 C ATOM 919 NH1 ARG A 58 -0.669 1.380 -2.114 1.00 0.00 N ATOM 920 NH2 ARG A 58 -0.829 3.589 -1.507 1.00 0.00 N ATOM 0 H ARG A 58 0.527 -2.866 3.141 1.00 0.00 H new ATOM 0 HA ARG A 58 0.260 -0.129 3.027 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.377 -1.868 1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.340 -2.127 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.161 -0.586 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.684 0.357 0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.907 0.742 1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.037 0.267 -0.338 1.00 0.00 H new ATOM 0 HE ARG A 58 0.094 2.802 0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.421 0.417 -1.889 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.042 1.608 -3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.704 4.327 -0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.202 3.814 -2.429 1.00 0.00 H new