USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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= -0.679 USER MOD Single : A 16 GLN : amide:sc= -1.69 X(o=-1.7,f=-2) USER MOD Single : A 18 GLN : amide:sc= -2.84! C(o=-2.8!,f=-4.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.995 F(o=-1.6,f=-1) 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 : amide:sc= -0.641 K(o=-0.64,f=-1.6!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.172 -3.050 -3.935 1.00 0.00 N ATOM 191 CA THR A 15 12.849 -2.088 -4.795 1.00 0.00 C ATOM 192 C THR A 15 11.847 -1.178 -5.497 1.00 0.00 C ATOM 193 O THR A 15 10.709 -1.573 -5.750 1.00 0.00 O ATOM 194 CB THR A 15 13.715 -2.794 -5.856 1.00 0.00 C ATOM 195 OG1 THR A 15 12.877 -3.472 -6.799 1.00 0.00 O ATOM 196 CG2 THR A 15 14.663 -3.789 -5.205 1.00 0.00 C ATOM 0 HA THR A 15 13.493 -1.488 -4.152 1.00 0.00 H new ATOM 0 HB THR A 15 14.306 -2.038 -6.373 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.434 -3.917 -7.471 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.264 -4.275 -5.973 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.318 -3.265 -4.509 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.087 -4.541 -4.665 1.00 0.00 H new ATOM 204 N GLN A 16 12.278 0.040 -5.807 1.00 0.00 N ATOM 205 CA GLN A 16 11.417 1.006 -6.480 1.00 0.00 C ATOM 206 C GLN A 16 10.791 0.399 -7.731 1.00 0.00 C ATOM 207 O GLN A 16 9.726 0.826 -8.173 1.00 0.00 O ATOM 208 CB GLN A 16 12.212 2.259 -6.851 1.00 0.00 C ATOM 209 CG GLN A 16 11.349 3.498 -7.027 1.00 0.00 C ATOM 210 CD GLN A 16 10.519 3.455 -8.295 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.022 3.124 -9.369 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.240 3.790 -8.177 1.00 0.00 N ATOM 0 H GLN A 16 13.217 0.382 -5.603 1.00 0.00 H new ATOM 0 HA GLN A 16 10.617 1.282 -5.792 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.954 2.451 -6.076 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.758 2.072 -7.776 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.687 3.600 -6.167 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.987 4.381 -7.045 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.865 4.058 -7.267 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.632 3.779 -8.996 1.00 0.00 H new ATOM 221 N GLU A 17 11.462 -0.601 -8.298 1.00 0.00 N ATOM 222 CA GLU A 17 10.971 -1.266 -9.499 1.00 0.00 C ATOM 223 C GLU A 17 9.791 -2.176 -9.173 1.00 0.00 C ATOM 224 O GLU A 17 8.920 -2.403 -10.012 1.00 0.00 O ATOM 225 CB GLU A 17 12.091 -2.078 -10.153 1.00 0.00 C ATOM 226 CG GLU A 17 12.988 -1.255 -11.063 1.00 0.00 C ATOM 227 CD GLU A 17 12.296 -0.849 -12.351 1.00 0.00 C ATOM 228 OE1 GLU A 17 11.358 -1.559 -12.769 1.00 0.00 O ATOM 229 OE2 GLU A 17 12.692 0.179 -12.938 1.00 0.00 O ATOM 0 H GLU A 17 12.346 -0.967 -7.944 1.00 0.00 H new ATOM 0 HA GLU A 17 10.634 -0.499 -10.196 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.700 -2.535 -9.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.650 -2.891 -10.730 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.315 -0.361 -10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.883 -1.829 -11.301 1.00 0.00 H new ATOM 236 N GLN A 18 9.772 -2.696 -7.949 1.00 0.00 N ATOM 237 CA GLN A 18 8.701 -3.583 -7.513 1.00 0.00 C ATOM 238 C GLN A 18 7.564 -2.791 -6.877 1.00 0.00 C ATOM 239 O GLN A 18 6.389 -3.112 -7.064 1.00 0.00 O ATOM 240 CB GLN A 18 9.237 -4.615 -6.520 1.00 0.00 C ATOM 241 CG GLN A 18 10.340 -5.493 -7.090 1.00 0.00 C ATOM 242 CD GLN A 18 10.858 -6.505 -6.087 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.838 -6.265 -4.880 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.327 -7.644 -6.583 1.00 0.00 N ATOM 0 H GLN A 18 10.486 -2.518 -7.243 1.00 0.00 H new ATOM 0 HA GLN A 18 8.313 -4.101 -8.390 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.616 -4.097 -5.639 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.415 -5.249 -6.188 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.964 -6.018 -7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.165 -4.863 -7.424 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.324 -7.801 -7.591 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.690 -8.362 -5.956 1.00 0.00 H new ATOM 253 N ILE A 19 7.919 -1.756 -6.124 1.00 0.00 N ATOM 254 CA ILE A 19 6.927 -0.917 -5.461 1.00 0.00 C ATOM 255 C ILE A 19 5.962 -0.306 -6.470 1.00 0.00 C ATOM 256 O ILE A 19 4.747 -0.336 -6.276 1.00 0.00 O ATOM 257 CB ILE A 19 7.594 0.213 -4.655 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.546 -0.370 -3.607 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.539 1.085 -3.992 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.034 0.648 -2.601 1.00 0.00 C ATOM 0 H ILE A 19 8.886 -1.478 -5.957 1.00 0.00 H new ATOM 0 HA ILE A 19 6.374 -1.562 -4.778 1.00 0.00 H new ATOM 0 HB ILE A 19 8.173 0.833 -5.339 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.040 -1.178 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.406 -0.809 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.026 1.879 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.898 1.525 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.936 0.477 -3.318 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.704 0.165 -1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.568 1.444 -3.119 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.182 1.070 -2.068 1.00 0.00 H new ATOM 272 N GLU A 20 6.511 0.247 -7.547 1.00 0.00 N ATOM 273 CA GLU A 20 5.697 0.864 -8.587 1.00 0.00 C ATOM 274 C GLU A 20 4.569 -0.067 -9.021 1.00 0.00 C ATOM 275 O GLU A 20 3.421 0.354 -9.158 1.00 0.00 O ATOM 276 CB GLU A 20 6.564 1.230 -9.794 1.00 0.00 C ATOM 277 CG GLU A 20 7.459 0.098 -10.265 1.00 0.00 C ATOM 278 CD GLU A 20 8.245 0.455 -11.513 1.00 0.00 C ATOM 279 OE1 GLU A 20 7.724 0.234 -12.626 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.381 0.955 -11.375 1.00 0.00 O ATOM 0 H GLU A 20 7.515 0.280 -7.722 1.00 0.00 H new ATOM 0 HA GLU A 20 5.256 1.772 -8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.917 1.536 -10.616 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.184 2.090 -9.538 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.153 -0.168 -9.467 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.849 -0.783 -10.464 1.00 0.00 H new ATOM 287 N ALA A 21 4.906 -1.335 -9.233 1.00 0.00 N ATOM 288 CA ALA A 21 3.921 -2.326 -9.650 1.00 0.00 C ATOM 289 C ALA A 21 3.019 -2.725 -8.487 1.00 0.00 C ATOM 290 O ALA A 21 1.839 -3.021 -8.677 1.00 0.00 O ATOM 291 CB ALA A 21 4.617 -3.551 -10.225 1.00 0.00 C ATOM 0 H ALA A 21 5.852 -1.700 -9.123 1.00 0.00 H new ATOM 0 HA ALA A 21 3.296 -1.880 -10.424 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.870 -4.283 -10.532 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.215 -3.258 -11.088 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.265 -3.991 -9.467 1.00 0.00 H new ATOM 297 N LEU A 22 3.581 -2.733 -7.283 1.00 0.00 N ATOM 298 CA LEU A 22 2.827 -3.097 -6.089 1.00 0.00 C ATOM 299 C LEU A 22 1.834 -2.001 -5.717 1.00 0.00 C ATOM 300 O LEU A 22 0.803 -2.267 -5.100 1.00 0.00 O ATOM 301 CB LEU A 22 3.779 -3.356 -4.920 1.00 0.00 C ATOM 302 CG LEU A 22 4.500 -4.704 -4.928 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.764 -4.639 -4.084 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.579 -5.806 -4.426 1.00 0.00 C ATOM 0 H LEU A 22 4.556 -2.491 -7.108 1.00 0.00 H new ATOM 0 HA LEU A 22 2.270 -4.009 -6.305 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.529 -2.565 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.213 -3.275 -3.992 1.00 0.00 H new ATOM 0 HG LEU A 22 4.784 -4.935 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.264 -5.608 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.432 -3.879 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.503 -4.384 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.110 -6.758 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.263 -5.580 -3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.703 -5.870 -5.071 1.00 0.00 H new ATOM 316 N GLU A 23 2.150 -0.767 -6.099 1.00 0.00 N ATOM 317 CA GLU A 23 1.284 0.368 -5.806 1.00 0.00 C ATOM 318 C GLU A 23 0.161 0.475 -6.834 1.00 0.00 C ATOM 319 O GLU A 23 -0.978 0.798 -6.495 1.00 0.00 O ATOM 320 CB GLU A 23 2.095 1.665 -5.786 1.00 0.00 C ATOM 321 CG GLU A 23 2.677 1.998 -4.422 1.00 0.00 C ATOM 322 CD GLU A 23 2.971 3.476 -4.258 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.787 4.009 -5.039 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.386 4.101 -3.348 1.00 0.00 O ATOM 0 H GLU A 23 2.999 -0.529 -6.612 1.00 0.00 H new ATOM 0 HA GLU A 23 0.841 0.209 -4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.907 1.587 -6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.457 2.487 -6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.979 1.682 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.596 1.430 -4.275 1.00 0.00 H new ATOM 331 N LYS A 24 0.490 0.201 -8.092 1.00 0.00 N ATOM 332 CA LYS A 24 -0.490 0.265 -9.170 1.00 0.00 C ATOM 333 C LYS A 24 -1.557 -0.811 -9.001 1.00 0.00 C ATOM 334 O LYS A 24 -2.703 -0.632 -9.410 1.00 0.00 O ATOM 335 CB LYS A 24 0.203 0.102 -10.525 1.00 0.00 C ATOM 336 CG LYS A 24 -0.552 0.747 -11.675 1.00 0.00 C ATOM 337 CD LYS A 24 0.278 0.761 -12.949 1.00 0.00 C ATOM 338 CE LYS A 24 -0.447 1.478 -14.078 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.318 0.553 -14.854 1.00 0.00 N ATOM 0 H LYS A 24 1.428 -0.068 -8.390 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.974 1.241 -9.130 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.201 0.536 -10.468 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.329 -0.960 -10.734 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.481 0.205 -11.851 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.824 1.768 -11.406 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.232 1.252 -12.758 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.501 -0.262 -13.250 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.052 2.286 -13.666 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.283 1.935 -14.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.794 1.080 -15.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.738 -0.204 -15.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.031 0.136 -14.222 1.00 0.00 H new ATOM 353 N GLU A 25 -1.173 -1.930 -8.393 1.00 0.00 N ATOM 354 CA GLU A 25 -2.098 -3.034 -8.169 1.00 0.00 C ATOM 355 C GLU A 25 -2.987 -2.762 -6.958 1.00 0.00 C ATOM 356 O GLU A 25 -4.078 -3.319 -6.838 1.00 0.00 O ATOM 357 CB GLU A 25 -1.329 -4.340 -7.965 1.00 0.00 C ATOM 358 CG GLU A 25 -2.216 -5.519 -7.603 1.00 0.00 C ATOM 359 CD GLU A 25 -3.203 -5.865 -8.701 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.006 -5.404 -9.844 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.175 -6.597 -8.415 1.00 0.00 O ATOM 0 H GLU A 25 -0.228 -2.095 -8.047 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.732 -3.127 -9.051 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.781 -4.575 -8.877 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.590 -4.197 -7.177 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.592 -6.388 -7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.762 -5.291 -6.688 1.00 0.00 H new ATOM 368 N PHE A 26 -2.512 -1.900 -6.064 1.00 0.00 N ATOM 369 CA PHE A 26 -3.262 -1.555 -4.862 1.00 0.00 C ATOM 370 C PHE A 26 -4.286 -0.462 -5.156 1.00 0.00 C ATOM 371 O PHE A 26 -5.408 -0.498 -4.652 1.00 0.00 O ATOM 372 CB PHE A 26 -2.310 -1.093 -3.757 1.00 0.00 C ATOM 373 CG PHE A 26 -3.000 -0.805 -2.453 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.759 0.343 -2.296 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.888 -1.682 -1.386 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.395 0.611 -1.098 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.522 -1.419 -0.187 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.276 -0.270 -0.043 1.00 0.00 C ATOM 0 H PHE A 26 -1.612 -1.428 -6.150 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.793 -2.446 -4.526 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.553 -1.860 -3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.789 -0.195 -4.089 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.855 1.036 -3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.299 -2.581 -1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.984 1.509 -0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.428 -2.111 0.637 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.771 -0.062 0.894 1.00 0.00 H new ATOM 388 N GLU A 27 -3.889 0.508 -5.974 1.00 0.00 N ATOM 389 CA GLU A 27 -4.772 1.611 -6.333 1.00 0.00 C ATOM 390 C GLU A 27 -6.048 1.096 -6.992 1.00 0.00 C ATOM 391 O GLU A 27 -7.072 1.778 -7.005 1.00 0.00 O ATOM 392 CB GLU A 27 -4.055 2.581 -7.274 1.00 0.00 C ATOM 393 CG GLU A 27 -3.859 2.034 -8.678 1.00 0.00 C ATOM 394 CD GLU A 27 -3.757 3.130 -9.723 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.707 3.932 -9.835 1.00 0.00 O ATOM 396 OE2 GLU A 27 -2.726 3.184 -10.426 1.00 0.00 O ATOM 0 H GLU A 27 -2.963 0.552 -6.400 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.044 2.137 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.626 3.508 -7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.082 2.831 -6.852 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.954 1.427 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.692 1.376 -8.927 1.00 0.00 H new ATOM 403 N ARG A 28 -5.977 -0.114 -7.538 1.00 0.00 N ATOM 404 CA ARG A 28 -7.125 -0.722 -8.200 1.00 0.00 C ATOM 405 C ARG A 28 -7.858 -1.670 -7.257 1.00 0.00 C ATOM 406 O ARG A 28 -9.086 -1.759 -7.278 1.00 0.00 O ATOM 407 CB ARG A 28 -6.677 -1.478 -9.453 1.00 0.00 C ATOM 408 CG ARG A 28 -7.769 -1.621 -10.501 1.00 0.00 C ATOM 409 CD ARG A 28 -7.220 -2.181 -11.804 1.00 0.00 C ATOM 410 NE ARG A 28 -8.225 -2.947 -12.536 1.00 0.00 N ATOM 411 CZ ARG A 28 -8.736 -4.094 -12.101 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.339 -4.603 -10.943 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.648 -4.732 -12.824 1.00 0.00 N ATOM 0 H ARG A 28 -5.137 -0.692 -7.535 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.809 0.076 -8.490 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.826 -0.959 -9.895 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.330 -2.470 -9.164 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.553 -2.277 -10.124 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.227 -0.649 -10.686 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.862 -1.362 -12.428 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.362 -2.819 -11.592 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.553 -2.582 -13.430 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.640 -4.114 -10.384 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.733 -5.484 -10.611 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.957 -4.342 -13.714 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.040 -5.612 -12.489 1.00 0.00 H new ATOM 427 N THR A 29 -7.098 -2.377 -6.427 1.00 0.00 N ATOM 428 CA THR A 29 -7.674 -3.320 -5.477 1.00 0.00 C ATOM 429 C THR A 29 -6.750 -3.532 -4.283 1.00 0.00 C ATOM 430 O THR A 29 -5.556 -3.788 -4.447 1.00 0.00 O ATOM 431 CB THR A 29 -7.960 -4.681 -6.139 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.521 -5.583 -5.179 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.687 -5.278 -6.720 1.00 0.00 C ATOM 0 H THR A 29 -6.080 -2.314 -6.394 1.00 0.00 H new ATOM 0 HA THR A 29 -8.614 -2.887 -5.133 1.00 0.00 H new ATOM 0 HB THR A 29 -8.672 -4.524 -6.950 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.702 -6.446 -5.607 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.914 -6.239 -7.182 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.278 -4.602 -7.471 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.956 -5.422 -5.924 1.00 0.00 H new ATOM 441 N HIS A 30 -7.308 -3.424 -3.082 1.00 0.00 N ATOM 442 CA HIS A 30 -6.533 -3.606 -1.860 1.00 0.00 C ATOM 443 C HIS A 30 -6.363 -5.089 -1.539 1.00 0.00 C ATOM 444 O HIS A 30 -5.528 -5.464 -0.716 1.00 0.00 O ATOM 445 CB HIS A 30 -7.212 -2.894 -0.689 1.00 0.00 C ATOM 446 CG HIS A 30 -7.410 -1.427 -0.915 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.200 -0.663 -2.013 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.878 -0.572 0.060 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.542 0.625 -1.684 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.948 0.653 -0.428 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.294 -3.211 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.546 -3.171 -2.018 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.180 -3.359 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.612 -3.037 0.210 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.146 -0.859 1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.488 1.477 -2.345 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.262 1.480 0.079 1.00 0.00 H new ATOM 459 N TYR A 31 -7.159 -5.925 -2.195 1.00 0.00 N ATOM 460 CA TYR A 31 -7.099 -7.366 -1.977 1.00 0.00 C ATOM 461 C TYR A 31 -6.931 -8.109 -3.298 1.00 0.00 C ATOM 462 O TYR A 31 -7.883 -8.645 -3.865 1.00 0.00 O ATOM 463 CB TYR A 31 -8.365 -7.848 -1.265 1.00 0.00 C ATOM 464 CG TYR A 31 -8.710 -7.043 -0.033 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.790 -6.881 0.995 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.958 -6.447 0.105 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.102 -6.148 2.124 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.278 -5.711 1.229 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.346 -5.564 2.235 1.00 0.00 C ATOM 470 OH TYR A 31 -9.662 -4.833 3.358 1.00 0.00 O ATOM 0 H TYR A 31 -7.853 -5.631 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.234 -7.578 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.202 -7.807 -1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.237 -8.893 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.814 -7.336 0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.690 -6.561 -0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.376 -6.033 2.915 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.252 -5.253 1.320 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.576 -4.489 3.278 1.00 0.00 H new ATOM 480 N PRO A 32 -5.687 -8.144 -3.801 1.00 0.00 N ATOM 481 CA PRO A 32 -5.362 -8.820 -5.060 1.00 0.00 C ATOM 482 C PRO A 32 -5.464 -10.337 -4.947 1.00 0.00 C ATOM 483 O PRO A 32 -4.548 -10.997 -4.455 1.00 0.00 O ATOM 484 CB PRO A 32 -3.914 -8.400 -5.324 1.00 0.00 C ATOM 485 CG PRO A 32 -3.359 -8.086 -3.978 1.00 0.00 C ATOM 486 CD PRO A 32 -4.504 -7.528 -3.178 1.00 0.00 C ATOM 0 HA PRO A 32 -6.052 -8.548 -5.859 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.352 -9.199 -5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.867 -7.533 -5.983 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.952 -8.980 -3.506 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.545 -7.365 -4.050 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.423 -7.790 -2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.541 -6.440 -3.234 1.00 0.00 H new ATOM 494 N ASP A 33 -6.584 -10.886 -5.407 1.00 0.00 N ATOM 495 CA ASP A 33 -6.804 -12.327 -5.358 1.00 0.00 C ATOM 496 C ASP A 33 -5.599 -13.080 -5.912 1.00 0.00 C ATOM 497 O ASP A 33 -4.652 -12.475 -6.414 1.00 0.00 O ATOM 498 CB ASP A 33 -8.061 -12.698 -6.148 1.00 0.00 C ATOM 499 CG ASP A 33 -9.322 -12.125 -5.532 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.336 -11.904 -4.303 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.296 -11.896 -6.280 1.00 0.00 O ATOM 0 H ASP A 33 -7.352 -10.355 -5.817 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.940 -12.615 -4.315 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.963 -12.336 -7.172 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.147 -13.783 -6.200 1.00 0.00 H new ATOM 506 N VAL A 34 -5.642 -14.406 -5.815 1.00 0.00 N ATOM 507 CA VAL A 34 -4.553 -15.242 -6.307 1.00 0.00 C ATOM 508 C VAL A 34 -4.229 -14.926 -7.762 1.00 0.00 C ATOM 509 O VAL A 34 -3.072 -14.980 -8.178 1.00 0.00 O ATOM 510 CB VAL A 34 -4.896 -16.739 -6.183 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.187 -17.054 -6.924 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.750 -17.593 -6.705 1.00 0.00 C ATOM 0 H VAL A 34 -6.418 -14.923 -5.401 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.682 -15.022 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.043 -16.974 -5.129 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.413 -18.116 -6.825 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.002 -16.468 -6.500 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.071 -16.804 -7.979 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.009 -18.647 -6.610 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.569 -17.357 -7.754 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.850 -17.387 -6.126 1.00 0.00 H new ATOM 522 N PHE A 35 -5.260 -14.593 -8.533 1.00 0.00 N ATOM 523 CA PHE A 35 -5.085 -14.267 -9.943 1.00 0.00 C ATOM 524 C PHE A 35 -4.322 -12.955 -10.109 1.00 0.00 C ATOM 525 O PHE A 35 -3.786 -12.667 -11.177 1.00 0.00 O ATOM 526 CB PHE A 35 -6.445 -14.170 -10.638 1.00 0.00 C ATOM 527 CG PHE A 35 -6.968 -15.493 -11.121 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.169 -16.332 -11.881 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.257 -15.897 -10.815 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.646 -17.550 -12.327 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.739 -17.114 -11.259 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.934 -17.941 -12.016 1.00 0.00 C ATOM 0 H PHE A 35 -6.224 -14.542 -8.205 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.504 -15.065 -10.405 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.167 -13.734 -9.947 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.363 -13.490 -11.486 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.162 -16.031 -12.128 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.892 -15.254 -10.223 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.013 -18.195 -12.918 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.746 -17.418 -11.013 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.310 -18.892 -12.364 1.00 0.00 H new ATOM 542 N ALA A 36 -4.280 -12.164 -9.041 1.00 0.00 N ATOM 543 CA ALA A 36 -3.583 -10.884 -9.067 1.00 0.00 C ATOM 544 C ALA A 36 -2.161 -11.024 -8.535 1.00 0.00 C ATOM 545 O ALA A 36 -1.203 -10.598 -9.179 1.00 0.00 O ATOM 546 CB ALA A 36 -4.352 -9.849 -8.259 1.00 0.00 C ATOM 0 H ALA A 36 -4.720 -12.387 -8.148 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.524 -10.550 -10.103 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.821 -8.898 -8.287 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.347 -9.721 -8.685 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.440 -10.186 -7.226 1.00 0.00 H new ATOM 552 N ARG A 37 -2.031 -11.622 -7.355 1.00 0.00 N ATOM 553 CA ARG A 37 -0.725 -11.816 -6.736 1.00 0.00 C ATOM 554 C ARG A 37 0.173 -12.678 -7.619 1.00 0.00 C ATOM 555 O ARG A 37 1.370 -12.423 -7.738 1.00 0.00 O ATOM 556 CB ARG A 37 -0.881 -12.467 -5.360 1.00 0.00 C ATOM 557 CG ARG A 37 -1.269 -11.487 -4.264 1.00 0.00 C ATOM 558 CD ARG A 37 -0.775 -11.950 -2.902 1.00 0.00 C ATOM 559 NE ARG A 37 -1.644 -12.970 -2.321 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.788 -12.695 -1.707 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.200 -11.440 -1.594 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.524 -13.679 -1.203 1.00 0.00 N ATOM 0 H ARG A 37 -2.814 -11.980 -6.809 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.258 -10.838 -6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.638 -13.249 -5.421 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.057 -12.951 -5.088 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.853 -10.505 -4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.353 -11.376 -4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.235 -12.347 -2.999 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.718 -11.096 -2.228 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.356 -13.946 -2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.637 -10.682 -1.980 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.080 -11.233 -1.121 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.210 -14.646 -1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.403 -13.468 -0.731 1.00 0.00 H new ATOM 576 N GLU A 38 -0.416 -13.698 -8.235 1.00 0.00 N ATOM 577 CA GLU A 38 0.333 -14.598 -9.106 1.00 0.00 C ATOM 578 C GLU A 38 0.887 -13.849 -10.314 1.00 0.00 C ATOM 579 O GLU A 38 2.096 -13.840 -10.551 1.00 0.00 O ATOM 580 CB GLU A 38 -0.559 -15.750 -9.572 1.00 0.00 C ATOM 581 CG GLU A 38 -0.745 -16.838 -8.527 1.00 0.00 C ATOM 582 CD GLU A 38 -1.359 -18.100 -9.101 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.004 -18.013 -10.166 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.194 -19.173 -8.484 1.00 0.00 O ATOM 0 H GLU A 38 -1.407 -13.922 -8.148 1.00 0.00 H new ATOM 0 HA GLU A 38 1.169 -15.003 -8.536 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.536 -15.353 -9.849 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.128 -16.191 -10.471 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.221 -17.078 -8.082 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.380 -16.462 -7.725 1.00 0.00 H new ATOM 591 N ARG A 39 -0.004 -13.222 -11.075 1.00 0.00 N ATOM 592 CA ARG A 39 0.396 -12.472 -12.259 1.00 0.00 C ATOM 593 C ARG A 39 1.430 -11.406 -11.906 1.00 0.00 C ATOM 594 O ARG A 39 2.431 -11.243 -12.604 1.00 0.00 O ATOM 595 CB ARG A 39 -0.825 -11.817 -12.910 1.00 0.00 C ATOM 596 CG ARG A 39 -1.516 -12.701 -13.935 1.00 0.00 C ATOM 597 CD ARG A 39 -0.924 -12.511 -15.323 1.00 0.00 C ATOM 598 NE ARG A 39 -1.693 -13.214 -16.347 1.00 0.00 N ATOM 599 CZ ARG A 39 -1.695 -14.535 -16.486 1.00 0.00 C ATOM 600 NH1 ARG A 39 -0.973 -15.292 -15.671 1.00 0.00 N ATOM 601 NH2 ARG A 39 -2.419 -15.102 -17.442 1.00 0.00 N ATOM 0 H ARG A 39 -1.008 -13.219 -10.893 1.00 0.00 H new ATOM 0 HA ARG A 39 0.846 -13.170 -12.965 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.541 -11.549 -12.133 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.516 -10.890 -13.392 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.423 -13.746 -13.638 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.581 -12.470 -13.958 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.891 -11.448 -15.561 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.105 -12.871 -15.331 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.259 -12.660 -16.990 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.414 -14.860 -14.935 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.976 -16.306 -15.780 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.975 -14.523 -18.072 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.420 -16.117 -17.548 1.00 0.00 H new ATOM 615 N LEU A 40 1.180 -10.686 -10.818 1.00 0.00 N ATOM 616 CA LEU A 40 2.089 -9.636 -10.371 1.00 0.00 C ATOM 617 C LEU A 40 3.421 -10.225 -9.918 1.00 0.00 C ATOM 618 O LEU A 40 4.483 -9.676 -10.207 1.00 0.00 O ATOM 619 CB LEU A 40 1.456 -8.839 -9.229 1.00 0.00 C ATOM 620 CG LEU A 40 1.931 -7.393 -9.076 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.076 -6.458 -9.918 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.901 -6.974 -7.614 1.00 0.00 C ATOM 0 H LEU A 40 0.356 -10.810 -10.229 1.00 0.00 H new ATOM 0 HA LEU A 40 2.276 -8.969 -11.212 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.376 -8.832 -9.373 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.650 -9.365 -8.294 1.00 0.00 H new ATOM 0 HG LEU A 40 2.960 -7.329 -9.431 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.429 -5.434 -9.796 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.148 -6.745 -10.967 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.037 -6.525 -9.595 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.242 -5.943 -7.524 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.883 -7.054 -7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.557 -7.625 -7.035 1.00 0.00 H new ATOM 634 N ALA A 41 3.356 -11.347 -9.209 1.00 0.00 N ATOM 635 CA ALA A 41 4.557 -12.013 -8.721 1.00 0.00 C ATOM 636 C ALA A 41 5.611 -12.119 -9.818 1.00 0.00 C ATOM 637 O ALA A 41 6.808 -12.026 -9.551 1.00 0.00 O ATOM 638 CB ALA A 41 4.212 -13.394 -8.183 1.00 0.00 C ATOM 0 H ALA A 41 2.484 -11.814 -8.960 1.00 0.00 H new ATOM 0 HA ALA A 41 4.972 -11.412 -7.912 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.118 -13.881 -7.822 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.500 -13.298 -7.363 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.770 -13.994 -8.978 1.00 0.00 H new ATOM 644 N ALA A 42 5.156 -12.314 -11.051 1.00 0.00 N ATOM 645 CA ALA A 42 6.060 -12.431 -12.189 1.00 0.00 C ATOM 646 C ALA A 42 6.320 -11.070 -12.826 1.00 0.00 C ATOM 647 O ALA A 42 7.271 -10.901 -13.589 1.00 0.00 O ATOM 648 CB ALA A 42 5.492 -13.398 -13.217 1.00 0.00 C ATOM 0 H ALA A 42 4.167 -12.394 -11.288 1.00 0.00 H new ATOM 0 HA ALA A 42 7.011 -12.821 -11.827 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.177 -13.476 -14.061 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.365 -14.380 -12.761 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.526 -13.032 -13.566 1.00 0.00 H new ATOM 654 N LYS A 43 5.468 -10.101 -12.508 1.00 0.00 N ATOM 655 CA LYS A 43 5.604 -8.754 -13.048 1.00 0.00 C ATOM 656 C LYS A 43 6.707 -7.987 -12.326 1.00 0.00 C ATOM 657 O LYS A 43 7.371 -7.133 -12.915 1.00 0.00 O ATOM 658 CB LYS A 43 4.280 -7.997 -12.928 1.00 0.00 C ATOM 659 CG LYS A 43 4.392 -6.519 -13.260 1.00 0.00 C ATOM 660 CD LYS A 43 4.144 -6.259 -14.737 1.00 0.00 C ATOM 661 CE LYS A 43 3.858 -4.789 -15.004 1.00 0.00 C ATOM 662 NZ LYS A 43 3.864 -4.479 -16.460 1.00 0.00 N ATOM 0 H LYS A 43 4.675 -10.224 -11.878 1.00 0.00 H new ATOM 0 HA LYS A 43 5.873 -8.838 -14.101 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.548 -8.455 -13.592 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.900 -8.105 -11.912 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.673 -5.956 -12.665 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.384 -6.158 -12.988 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.014 -6.572 -15.314 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.302 -6.862 -15.077 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.889 -4.525 -14.580 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.605 -4.176 -14.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.665 -3.468 -16.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.797 -4.707 -16.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.134 -5.045 -16.938 1.00 0.00 H new ATOM 676 N ILE A 44 6.899 -8.298 -11.049 1.00 0.00 N ATOM 677 CA ILE A 44 7.923 -7.639 -10.248 1.00 0.00 C ATOM 678 C ILE A 44 8.936 -8.646 -9.715 1.00 0.00 C ATOM 679 O ILE A 44 9.814 -8.300 -8.924 1.00 0.00 O ATOM 680 CB ILE A 44 7.305 -6.873 -9.063 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.194 -7.703 -8.414 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.767 -5.527 -9.524 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.468 -6.978 -7.304 1.00 0.00 C ATOM 0 H ILE A 44 6.359 -9.002 -10.547 1.00 0.00 H new ATOM 0 HA ILE A 44 8.429 -6.930 -10.904 1.00 0.00 H new ATOM 0 HB ILE A 44 8.082 -6.696 -8.320 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.474 -7.993 -9.179 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.624 -8.622 -8.016 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.334 -4.998 -8.675 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.580 -4.935 -9.944 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.001 -5.682 -10.284 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.695 -7.626 -6.891 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.176 -6.712 -6.519 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.009 -6.073 -7.700 1.00 0.00 H new ATOM 695 N ASP A 45 8.809 -9.893 -10.153 1.00 0.00 N ATOM 696 CA ASP A 45 9.715 -10.952 -9.724 1.00 0.00 C ATOM 697 C ASP A 45 9.693 -11.103 -8.205 1.00 0.00 C ATOM 698 O ASP A 45 10.740 -11.144 -7.559 1.00 0.00 O ATOM 699 CB ASP A 45 11.139 -10.656 -10.198 1.00 0.00 C ATOM 700 CG ASP A 45 11.408 -11.190 -11.591 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.279 -12.416 -11.791 1.00 0.00 O ATOM 702 OD2 ASP A 45 11.747 -10.382 -12.481 1.00 0.00 O ATOM 0 H ASP A 45 8.086 -10.196 -10.806 1.00 0.00 H new ATOM 0 HA ASP A 45 9.378 -11.888 -10.170 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.306 -9.579 -10.186 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.850 -11.097 -9.499 1.00 0.00 H new ATOM 707 N LEU A 46 8.492 -11.185 -7.643 1.00 0.00 N ATOM 708 CA LEU A 46 8.332 -11.331 -6.199 1.00 0.00 C ATOM 709 C LEU A 46 7.444 -12.526 -5.869 1.00 0.00 C ATOM 710 O LEU A 46 6.541 -12.887 -6.623 1.00 0.00 O ATOM 711 CB LEU A 46 7.734 -10.056 -5.601 1.00 0.00 C ATOM 712 CG LEU A 46 8.730 -8.948 -5.253 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.996 -7.659 -4.916 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.620 -9.376 -4.097 1.00 0.00 C ATOM 0 H LEU A 46 7.615 -11.153 -8.164 1.00 0.00 H new ATOM 0 HA LEU A 46 9.317 -11.502 -5.764 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.006 -9.655 -6.306 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.188 -10.324 -4.696 1.00 0.00 H new ATOM 0 HG LEU A 46 9.362 -8.766 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.720 -6.882 -4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.401 -7.344 -5.774 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.340 -7.826 -4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.322 -8.576 -3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.004 -9.586 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.172 -10.273 -4.376 1.00 0.00 H new ATOM 726 N PRO A 47 7.705 -13.155 -4.712 1.00 0.00 N ATOM 727 CA PRO A 47 6.938 -14.316 -4.253 1.00 0.00 C ATOM 728 C PRO A 47 5.516 -13.949 -3.846 1.00 0.00 C ATOM 729 O PRO A 47 5.288 -12.914 -3.220 1.00 0.00 O ATOM 730 CB PRO A 47 7.732 -14.808 -3.039 1.00 0.00 C ATOM 731 CG PRO A 47 8.454 -13.601 -2.546 1.00 0.00 C ATOM 732 CD PRO A 47 8.767 -12.779 -3.764 1.00 0.00 C ATOM 0 HA PRO A 47 6.824 -15.064 -5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.072 -15.216 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.428 -15.600 -3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.839 -13.039 -1.843 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.366 -13.880 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.749 -11.712 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.757 -13.007 -4.159 1.00 0.00 H new ATOM 740 N GLU A 48 4.563 -14.804 -4.205 1.00 0.00 N ATOM 741 CA GLU A 48 3.162 -14.567 -3.876 1.00 0.00 C ATOM 742 C GLU A 48 2.991 -14.302 -2.384 1.00 0.00 C ATOM 743 O GLU A 48 1.962 -13.787 -1.948 1.00 0.00 O ATOM 744 CB GLU A 48 2.308 -15.766 -4.294 1.00 0.00 C ATOM 745 CG GLU A 48 0.881 -15.397 -4.666 1.00 0.00 C ATOM 746 CD GLU A 48 -0.074 -16.568 -4.545 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.350 -17.710 -4.821 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.246 -16.343 -4.175 1.00 0.00 O ATOM 0 H GLU A 48 4.735 -15.666 -4.723 1.00 0.00 H new ATOM 0 HA GLU A 48 2.830 -13.685 -4.424 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.780 -16.259 -5.144 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.287 -16.488 -3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.540 -14.586 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.862 -15.021 -5.689 1.00 0.00 H new ATOM 755 N ALA A 49 4.007 -14.658 -1.605 1.00 0.00 N ATOM 756 CA ALA A 49 3.970 -14.457 -0.161 1.00 0.00 C ATOM 757 C ALA A 49 4.335 -13.023 0.203 1.00 0.00 C ATOM 758 O ALA A 49 3.760 -12.441 1.122 1.00 0.00 O ATOM 759 CB ALA A 49 4.908 -15.435 0.531 1.00 0.00 C ATOM 0 H ALA A 49 4.866 -15.087 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 49 2.952 -14.642 0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.871 -15.274 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.600 -16.456 0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.926 -15.276 0.175 1.00 0.00 H new ATOM 765 N ARG A 50 5.294 -12.458 -0.523 1.00 0.00 N ATOM 766 CA ARG A 50 5.737 -11.091 -0.275 1.00 0.00 C ATOM 767 C ARG A 50 4.606 -10.099 -0.525 1.00 0.00 C ATOM 768 O ARG A 50 4.287 -9.277 0.334 1.00 0.00 O ATOM 769 CB ARG A 50 6.935 -10.752 -1.164 1.00 0.00 C ATOM 770 CG ARG A 50 8.277 -11.076 -0.529 1.00 0.00 C ATOM 771 CD ARG A 50 8.806 -9.905 0.282 1.00 0.00 C ATOM 772 NE ARG A 50 9.936 -10.289 1.125 1.00 0.00 N ATOM 773 CZ ARG A 50 10.531 -9.464 1.979 1.00 0.00 C ATOM 774 NH1 ARG A 50 10.105 -8.214 2.104 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.554 -9.888 2.710 1.00 0.00 N ATOM 0 H ARG A 50 5.780 -12.926 -1.288 1.00 0.00 H new ATOM 0 HA ARG A 50 6.037 -11.016 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.846 -11.298 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.906 -9.690 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.175 -11.949 0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.995 -11.336 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.112 -9.106 -0.393 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.007 -9.506 0.907 1.00 0.00 H new ATOM 0 HE ARG A 50 10.287 -11.244 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.319 -7.885 1.544 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.563 -7.582 2.761 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.884 -10.848 2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 50 12.010 -9.253 3.365 1.00 0.00 H new ATOM 789 N ILE A 51 4.003 -10.183 -1.707 1.00 0.00 N ATOM 790 CA ILE A 51 2.907 -9.293 -2.069 1.00 0.00 C ATOM 791 C ILE A 51 1.884 -9.194 -0.943 1.00 0.00 C ATOM 792 O ILE A 51 1.455 -8.100 -0.577 1.00 0.00 O ATOM 793 CB ILE A 51 2.198 -9.766 -3.352 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.173 -9.759 -4.532 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.994 -8.885 -3.648 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.821 -10.757 -5.612 1.00 0.00 C ATOM 0 H ILE A 51 4.255 -10.858 -2.429 1.00 0.00 H new ATOM 0 HA ILE A 51 3.344 -8.310 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 51 1.848 -10.787 -3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.198 -8.760 -4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.177 -9.972 -4.165 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.504 -9.232 -4.558 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.292 -8.936 -2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.322 -7.854 -3.783 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.554 -10.697 -6.416 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.824 -11.763 -5.193 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.830 -10.532 -6.007 1.00 0.00 H new ATOM 808 N GLN A 52 1.499 -10.343 -0.399 1.00 0.00 N ATOM 809 CA GLN A 52 0.527 -10.386 0.688 1.00 0.00 C ATOM 810 C GLN A 52 0.924 -9.435 1.812 1.00 0.00 C ATOM 811 O GLN A 52 0.093 -8.687 2.328 1.00 0.00 O ATOM 812 CB GLN A 52 0.399 -11.810 1.231 1.00 0.00 C ATOM 813 CG GLN A 52 0.607 -12.885 0.175 1.00 0.00 C ATOM 814 CD GLN A 52 -0.172 -14.151 0.471 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.253 -14.106 1.059 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.375 -15.291 0.064 1.00 0.00 N ATOM 0 H GLN A 52 1.845 -11.257 -0.692 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.437 -10.068 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.126 -11.952 2.030 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.589 -11.934 1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.306 -12.497 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.669 -13.123 0.108 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.273 -15.282 -0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.103 -16.176 0.235 1.00 0.00 H new ATOM 825 N VAL A 53 2.199 -9.468 2.186 1.00 0.00 N ATOM 826 CA VAL A 53 2.706 -8.608 3.248 1.00 0.00 C ATOM 827 C VAL A 53 2.722 -7.147 2.812 1.00 0.00 C ATOM 828 O VAL A 53 2.147 -6.285 3.476 1.00 0.00 O ATOM 829 CB VAL A 53 4.128 -9.021 3.673 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.560 -8.251 4.912 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.197 -10.520 3.916 1.00 0.00 C ATOM 0 H VAL A 53 2.900 -10.081 1.769 1.00 0.00 H new ATOM 0 HA VAL A 53 2.033 -8.723 4.097 1.00 0.00 H new ATOM 0 HB VAL A 53 4.816 -8.775 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.567 -8.556 5.197 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.552 -7.182 4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.871 -8.462 5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.209 -10.794 4.215 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.498 -10.793 4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.934 -11.050 3.000 1.00 0.00 H new ATOM 841 N TRP A 54 3.384 -6.877 1.693 1.00 0.00 N ATOM 842 CA TRP A 54 3.474 -5.519 1.167 1.00 0.00 C ATOM 843 C TRP A 54 2.098 -4.865 1.110 1.00 0.00 C ATOM 844 O TRP A 54 1.967 -3.654 1.287 1.00 0.00 O ATOM 845 CB TRP A 54 4.107 -5.530 -0.225 1.00 0.00 C ATOM 846 CG TRP A 54 4.306 -4.159 -0.797 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.484 -3.474 -0.895 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.296 -3.307 -1.349 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.267 -2.248 -1.475 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.934 -2.120 -1.763 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.917 -3.430 -1.536 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.238 -1.067 -2.351 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.228 -2.383 -2.119 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.888 -1.215 -2.522 1.00 0.00 C ATOM 0 H TRP A 54 3.866 -7.580 1.132 1.00 0.00 H new ATOM 0 HA TRP A 54 4.104 -4.936 1.839 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.070 -6.038 -0.175 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.476 -6.109 -0.899 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.444 -3.842 -0.565 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.983 -1.546 -1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.399 -4.327 -1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.745 -0.165 -2.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.161 -2.467 -2.266 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.321 -0.416 -2.976 1.00 0.00 H new ATOM 865 N PHE A 55 1.073 -5.674 0.860 1.00 0.00 N ATOM 866 CA PHE A 55 -0.294 -5.174 0.778 1.00 0.00 C ATOM 867 C PHE A 55 -0.895 -5.000 2.170 1.00 0.00 C ATOM 868 O PHE A 55 -1.643 -4.056 2.422 1.00 0.00 O ATOM 869 CB PHE A 55 -1.160 -6.126 -0.049 1.00 0.00 C ATOM 870 CG PHE A 55 -1.161 -5.814 -1.517 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.011 -5.973 -2.275 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.312 -5.359 -2.142 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.011 -5.684 -3.627 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.317 -5.070 -3.493 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.165 -5.234 -4.236 1.00 0.00 C ATOM 0 H PHE A 55 1.164 -6.679 0.711 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.269 -4.200 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.805 -7.146 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.184 -6.088 0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.894 -6.326 -1.804 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.216 -5.229 -1.566 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.892 -5.810 -4.206 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.221 -4.716 -3.967 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.167 -5.010 -5.293 1.00 0.00 H new ATOM 885 N SER A 56 -0.562 -5.920 3.070 1.00 0.00 N ATOM 886 CA SER A 56 -1.072 -5.874 4.436 1.00 0.00 C ATOM 887 C SER A 56 -0.696 -4.557 5.110 1.00 0.00 C ATOM 888 O SER A 56 -1.552 -3.858 5.649 1.00 0.00 O ATOM 889 CB SER A 56 -0.525 -7.050 5.247 1.00 0.00 C ATOM 890 OG SER A 56 -1.092 -7.081 6.545 1.00 0.00 O ATOM 0 H SER A 56 0.059 -6.706 2.878 1.00 0.00 H new ATOM 0 HA SER A 56 -2.159 -5.945 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.741 -7.985 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.560 -6.971 5.322 1.00 0.00 H new ATOM 0 HG SER A 56 -0.728 -7.842 7.043 1.00 0.00 H new ATOM 896 N ASN A 57 0.591 -4.228 5.075 1.00 0.00 N ATOM 897 CA ASN A 57 1.081 -2.997 5.684 1.00 0.00 C ATOM 898 C ASN A 57 0.395 -1.778 5.074 1.00 0.00 C ATOM 899 O ASN A 57 0.185 -0.769 5.747 1.00 0.00 O ATOM 900 CB ASN A 57 2.597 -2.883 5.506 1.00 0.00 C ATOM 901 CG ASN A 57 3.361 -3.658 6.563 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.430 -3.246 7.721 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.939 -4.785 6.167 1.00 0.00 N ATOM 0 H ASN A 57 1.313 -4.796 4.632 1.00 0.00 H new ATOM 0 HA ASN A 57 0.848 -3.030 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.873 -3.251 4.518 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.887 -1.833 5.547 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.467 -5.349 6.833 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.855 -5.088 5.197 1.00 0.00 H new ATOM 910 N ARG A 58 0.047 -1.880 3.795 1.00 0.00 N ATOM 911 CA ARG A 58 -0.615 -0.786 3.094 1.00 0.00 C ATOM 912 C ARG A 58 -1.992 -0.511 3.692 1.00 0.00 C ATOM 913 O ARG A 58 -2.308 0.623 4.051 1.00 0.00 O ATOM 914 CB ARG A 58 -0.750 -1.114 1.606 1.00 0.00 C ATOM 915 CG ARG A 58 0.455 -0.698 0.778 1.00 0.00 C ATOM 916 CD ARG A 58 0.414 0.784 0.438 1.00 0.00 C ATOM 917 NE ARG A 58 -0.385 1.049 -0.755 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.427 2.229 -1.364 1.00 0.00 C ATOM 919 NH1 ARG A 58 0.281 3.246 -0.894 1.00 0.00 N ATOM 920 NH2 ARG A 58 -1.176 2.392 -2.447 1.00 0.00 N ATOM 0 H ARG A 58 0.212 -2.709 3.224 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.003 0.109 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.906 -2.187 1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.638 -0.620 1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.370 -0.921 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.485 -1.282 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.002 1.338 1.281 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.429 1.149 0.283 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.941 0.287 -1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.860 3.124 -0.063 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.247 4.151 -1.363 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.720 1.611 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.207 3.298 -2.914 1.00 0.00 H new