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= -0.127 USER MOD Single : A 16 GLN : amide:sc= -1.66 K(o=-1.7,f=-4.4!) USER MOD Single : A 18 GLN : amide:sc= -0.868 X(o=-0.87,f=-1.3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00601 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -2.74 F(o=-3.8!,f=-2.7) 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= -0.312 K(o=-0.31,f=-1.8!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.0771 X(o=0.077,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.112 -2.989 -3.839 1.00 0.00 N ATOM 191 CA THR A 15 12.761 -1.949 -4.629 1.00 0.00 C ATOM 192 C THR A 15 11.732 -1.081 -5.344 1.00 0.00 C ATOM 193 O THR A 15 10.614 -1.520 -5.612 1.00 0.00 O ATOM 194 CB THR A 15 13.720 -2.552 -5.672 1.00 0.00 C ATOM 195 OG1 THR A 15 12.973 -3.163 -6.730 1.00 0.00 O ATOM 196 CG2 THR A 15 14.637 -3.583 -5.032 1.00 0.00 C ATOM 0 HA THR A 15 13.333 -1.334 -3.934 1.00 0.00 H new ATOM 0 HB THR A 15 14.332 -1.746 -6.078 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.591 -3.543 -7.390 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.305 -3.995 -5.788 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.226 -3.109 -4.247 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.038 -4.385 -4.601 1.00 0.00 H new ATOM 204 N GLN A 16 12.118 0.154 -5.650 1.00 0.00 N ATOM 205 CA GLN A 16 11.227 1.084 -6.334 1.00 0.00 C ATOM 206 C GLN A 16 10.590 0.429 -7.556 1.00 0.00 C ATOM 207 O GLN A 16 9.416 0.650 -7.848 1.00 0.00 O ATOM 208 CB GLN A 16 11.993 2.340 -6.755 1.00 0.00 C ATOM 209 CG GLN A 16 11.092 3.480 -7.202 1.00 0.00 C ATOM 210 CD GLN A 16 10.629 3.330 -8.637 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.133 2.487 -9.380 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.663 4.149 -9.036 1.00 0.00 N ATOM 0 H GLN A 16 13.040 0.533 -5.435 1.00 0.00 H new ATOM 0 HA GLN A 16 10.434 1.365 -5.641 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.606 2.679 -5.920 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.673 2.085 -7.568 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.222 3.529 -6.547 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.626 4.424 -7.093 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.274 4.833 -8.387 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.310 4.094 -9.991 1.00 0.00 H new ATOM 221 N GLU A 17 11.375 -0.377 -8.266 1.00 0.00 N ATOM 222 CA GLU A 17 10.886 -1.062 -9.456 1.00 0.00 C ATOM 223 C GLU A 17 9.706 -1.967 -9.117 1.00 0.00 C ATOM 224 O GLU A 17 8.824 -2.191 -9.946 1.00 0.00 O ATOM 225 CB GLU A 17 12.007 -1.884 -10.094 1.00 0.00 C ATOM 226 CG GLU A 17 12.823 -1.112 -11.118 1.00 0.00 C ATOM 227 CD GLU A 17 12.098 -0.950 -12.439 1.00 0.00 C ATOM 228 OE1 GLU A 17 10.887 -0.645 -12.419 1.00 0.00 O ATOM 229 OE2 GLU A 17 12.742 -1.129 -13.494 1.00 0.00 O ATOM 0 H GLU A 17 12.350 -0.571 -8.038 1.00 0.00 H new ATOM 0 HA GLU A 17 10.549 -0.307 -10.166 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.672 -2.245 -9.310 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.574 -2.762 -10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.064 -0.128 -10.717 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.768 -1.628 -11.287 1.00 0.00 H new ATOM 236 N GLN A 18 9.698 -2.487 -7.894 1.00 0.00 N ATOM 237 CA GLN A 18 8.627 -3.369 -7.445 1.00 0.00 C ATOM 238 C GLN A 18 7.499 -2.572 -6.801 1.00 0.00 C ATOM 239 O GLN A 18 6.321 -2.826 -7.056 1.00 0.00 O ATOM 240 CB GLN A 18 9.169 -4.401 -6.455 1.00 0.00 C ATOM 241 CG GLN A 18 10.290 -5.257 -7.021 1.00 0.00 C ATOM 242 CD GLN A 18 10.840 -6.243 -6.009 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.954 -5.934 -4.822 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.183 -7.439 -6.473 1.00 0.00 N ATOM 0 H GLN A 18 10.421 -2.313 -7.196 1.00 0.00 H new ATOM 0 HA GLN A 18 8.228 -3.887 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.531 -3.884 -5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.353 -5.050 -6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.922 -5.802 -7.890 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.096 -4.610 -7.368 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.072 -7.653 -7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.558 -8.144 -5.838 1.00 0.00 H new ATOM 253 N ILE A 19 7.866 -1.606 -5.963 1.00 0.00 N ATOM 254 CA ILE A 19 6.884 -0.771 -5.283 1.00 0.00 C ATOM 255 C ILE A 19 5.930 -0.120 -6.279 1.00 0.00 C ATOM 256 O ILE A 19 4.737 0.015 -6.012 1.00 0.00 O ATOM 257 CB ILE A 19 7.563 0.328 -4.446 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.480 -0.296 -3.392 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.517 1.216 -3.790 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.170 0.724 -2.513 1.00 0.00 C ATOM 0 H ILE A 19 8.836 -1.383 -5.740 1.00 0.00 H new ATOM 0 HA ILE A 19 6.320 -1.426 -4.619 1.00 0.00 H new ATOM 0 HB ILE A 19 8.171 0.945 -5.108 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.895 -0.968 -2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.235 -0.903 -3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.013 1.988 -3.202 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.903 1.684 -4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.885 0.613 -3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.804 0.211 -1.789 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.782 1.381 -3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.422 1.315 -1.985 1.00 0.00 H new ATOM 272 N GLU A 20 6.466 0.278 -7.430 1.00 0.00 N ATOM 273 CA GLU A 20 5.661 0.913 -8.467 1.00 0.00 C ATOM 274 C GLU A 20 4.594 -0.044 -8.989 1.00 0.00 C ATOM 275 O GLU A 20 3.455 0.354 -9.236 1.00 0.00 O ATOM 276 CB GLU A 20 6.552 1.381 -9.619 1.00 0.00 C ATOM 277 CG GLU A 20 7.329 0.256 -10.283 1.00 0.00 C ATOM 278 CD GLU A 20 7.977 0.684 -11.585 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.031 1.352 -11.533 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.430 0.351 -12.657 1.00 0.00 O ATOM 0 H GLU A 20 7.452 0.172 -7.667 1.00 0.00 H new ATOM 0 HA GLU A 20 5.164 1.778 -8.028 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.933 1.875 -10.368 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.255 2.125 -9.244 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.098 -0.102 -9.599 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.657 -0.581 -10.474 1.00 0.00 H new ATOM 287 N ALA A 21 4.971 -1.307 -9.158 1.00 0.00 N ATOM 288 CA ALA A 21 4.047 -2.321 -9.651 1.00 0.00 C ATOM 289 C ALA A 21 3.098 -2.780 -8.549 1.00 0.00 C ATOM 290 O ALA A 21 1.973 -3.201 -8.819 1.00 0.00 O ATOM 291 CB ALA A 21 4.816 -3.506 -10.216 1.00 0.00 C ATOM 0 H ALA A 21 5.910 -1.653 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 21 3.450 -1.877 -10.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.113 -4.255 -10.580 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.448 -3.171 -11.038 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.438 -3.942 -9.434 1.00 0.00 H new ATOM 297 N LEU A 22 3.559 -2.698 -7.306 1.00 0.00 N ATOM 298 CA LEU A 22 2.751 -3.106 -6.161 1.00 0.00 C ATOM 299 C LEU A 22 1.741 -2.024 -5.794 1.00 0.00 C ATOM 300 O LEU A 22 0.643 -2.320 -5.325 1.00 0.00 O ATOM 301 CB LEU A 22 3.649 -3.411 -4.961 1.00 0.00 C ATOM 302 CG LEU A 22 4.414 -4.735 -5.014 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.728 -4.623 -4.256 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.565 -5.865 -4.449 1.00 0.00 C ATOM 0 H LEU A 22 4.488 -2.353 -7.065 1.00 0.00 H new ATOM 0 HA LEU A 22 2.204 -4.008 -6.436 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.371 -2.601 -4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.034 -3.406 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 22 4.638 -4.962 -6.056 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.258 -5.574 -4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.342 -3.842 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.527 -4.372 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.125 -6.799 -4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.310 -5.645 -3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.651 -5.961 -5.035 1.00 0.00 H new ATOM 316 N GLU A 23 2.122 -0.769 -6.011 1.00 0.00 N ATOM 317 CA GLU A 23 1.248 0.358 -5.703 1.00 0.00 C ATOM 318 C GLU A 23 0.107 0.452 -6.711 1.00 0.00 C ATOM 319 O GLU A 23 -1.046 0.676 -6.343 1.00 0.00 O ATOM 320 CB GLU A 23 2.046 1.663 -5.695 1.00 0.00 C ATOM 321 CG GLU A 23 2.716 1.958 -4.364 1.00 0.00 C ATOM 322 CD GLU A 23 3.093 3.419 -4.211 1.00 0.00 C ATOM 323 OE1 GLU A 23 4.073 3.849 -4.856 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.409 4.133 -3.448 1.00 0.00 O ATOM 0 H GLU A 23 3.029 -0.507 -6.398 1.00 0.00 H new ATOM 0 HA GLU A 23 0.822 0.195 -4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.808 1.618 -6.474 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.380 2.488 -5.948 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.046 1.673 -3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.611 1.344 -4.268 1.00 0.00 H new ATOM 331 N LYS A 24 0.437 0.281 -7.987 1.00 0.00 N ATOM 332 CA LYS A 24 -0.559 0.345 -9.050 1.00 0.00 C ATOM 333 C LYS A 24 -1.633 -0.720 -8.856 1.00 0.00 C ATOM 334 O LYS A 24 -2.813 -0.476 -9.103 1.00 0.00 O ATOM 335 CB LYS A 24 0.111 0.166 -10.415 1.00 0.00 C ATOM 336 CG LYS A 24 -0.625 0.858 -11.548 1.00 0.00 C ATOM 337 CD LYS A 24 0.273 1.057 -12.758 1.00 0.00 C ATOM 338 CE LYS A 24 -0.269 2.136 -13.683 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.529 1.710 -14.355 1.00 0.00 N ATOM 0 H LYS A 24 1.387 0.097 -8.310 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.034 1.325 -9.010 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.129 0.553 -10.364 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.185 -0.898 -10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.495 0.266 -11.833 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.995 1.824 -11.206 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.275 1.329 -12.428 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.362 0.118 -13.305 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.452 3.046 -13.111 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.480 2.378 -14.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.866 2.473 -14.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.349 0.856 -14.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.253 1.503 -13.637 1.00 0.00 H new ATOM 353 N GLU A 25 -1.215 -1.902 -8.412 1.00 0.00 N ATOM 354 CA GLU A 25 -2.143 -3.003 -8.184 1.00 0.00 C ATOM 355 C GLU A 25 -3.062 -2.705 -7.002 1.00 0.00 C ATOM 356 O GLU A 25 -4.206 -3.155 -6.962 1.00 0.00 O ATOM 357 CB GLU A 25 -1.376 -4.302 -7.933 1.00 0.00 C ATOM 358 CG GLU A 25 -2.272 -5.488 -7.620 1.00 0.00 C ATOM 359 CD GLU A 25 -3.353 -5.693 -8.662 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.258 -4.837 -8.755 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.296 -6.709 -9.387 1.00 0.00 O ATOM 0 H GLU A 25 -0.241 -2.121 -8.203 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.756 -3.118 -9.078 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.774 -4.534 -8.812 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.685 -4.151 -7.104 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.664 -6.390 -7.551 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.736 -5.341 -6.645 1.00 0.00 H new ATOM 368 N PHE A 26 -2.550 -1.944 -6.039 1.00 0.00 N ATOM 369 CA PHE A 26 -3.322 -1.587 -4.856 1.00 0.00 C ATOM 370 C PHE A 26 -4.394 -0.555 -5.196 1.00 0.00 C ATOM 371 O PHE A 26 -5.545 -0.682 -4.779 1.00 0.00 O ATOM 372 CB PHE A 26 -2.399 -1.040 -3.765 1.00 0.00 C ATOM 373 CG PHE A 26 -3.081 -0.859 -2.438 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.097 0.070 -2.287 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.703 -1.618 -1.342 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.726 0.238 -1.068 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.329 -1.455 -0.121 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.341 -0.524 0.017 1.00 0.00 C ATOM 0 H PHE A 26 -1.604 -1.563 -6.056 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.814 -2.488 -4.489 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.555 -1.718 -3.641 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.994 -0.082 -4.090 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.401 0.670 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.911 -2.345 -1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.518 0.965 -0.964 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.028 -2.055 0.725 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.829 -0.393 0.971 1.00 0.00 H new ATOM 388 N GLU A 27 -4.005 0.463 -5.955 1.00 0.00 N ATOM 389 CA GLU A 27 -4.933 1.518 -6.351 1.00 0.00 C ATOM 390 C GLU A 27 -6.195 0.927 -6.972 1.00 0.00 C ATOM 391 O GLU A 27 -7.291 1.464 -6.808 1.00 0.00 O ATOM 392 CB GLU A 27 -4.263 2.473 -7.340 1.00 0.00 C ATOM 393 CG GLU A 27 -3.333 3.478 -6.682 1.00 0.00 C ATOM 394 CD GLU A 27 -4.056 4.733 -6.231 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.604 4.732 -5.109 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.073 5.716 -7.001 1.00 0.00 O ATOM 0 H GLU A 27 -3.055 0.581 -6.308 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.215 2.073 -5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.698 1.891 -8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.034 3.011 -7.891 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.850 3.012 -5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.543 3.750 -7.383 1.00 0.00 H new ATOM 403 N ARG A 28 -6.033 -0.181 -7.687 1.00 0.00 N ATOM 404 CA ARG A 28 -7.158 -0.844 -8.335 1.00 0.00 C ATOM 405 C ARG A 28 -7.883 -1.765 -7.358 1.00 0.00 C ATOM 406 O ARG A 28 -9.113 -1.790 -7.308 1.00 0.00 O ATOM 407 CB ARG A 28 -6.677 -1.646 -9.546 1.00 0.00 C ATOM 408 CG ARG A 28 -7.726 -1.793 -10.635 1.00 0.00 C ATOM 409 CD ARG A 28 -7.151 -2.462 -11.875 1.00 0.00 C ATOM 410 NE ARG A 28 -8.199 -2.954 -12.766 1.00 0.00 N ATOM 411 CZ ARG A 28 -8.928 -2.165 -13.548 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.725 -0.856 -13.549 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.863 -2.688 -14.332 1.00 0.00 N ATOM 0 H ARG A 28 -5.133 -0.639 -7.832 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.855 -0.076 -8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.796 -1.161 -9.966 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.368 -2.637 -9.215 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.563 -2.380 -10.258 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.119 -0.811 -10.899 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.522 -1.752 -12.412 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.510 -3.292 -11.576 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.381 -3.957 -12.789 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.007 -0.451 -12.948 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.286 -0.253 -14.151 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.022 -3.696 -14.334 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.423 -2.082 -14.932 1.00 0.00 H new ATOM 427 N THR A 29 -7.113 -2.520 -6.580 1.00 0.00 N ATOM 428 CA THR A 29 -7.681 -3.442 -5.606 1.00 0.00 C ATOM 429 C THR A 29 -6.761 -3.604 -4.401 1.00 0.00 C ATOM 430 O THR A 29 -5.581 -3.928 -4.548 1.00 0.00 O ATOM 431 CB THR A 29 -7.943 -4.826 -6.229 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.413 -5.733 -5.225 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.679 -5.379 -6.869 1.00 0.00 C ATOM 0 H THR A 29 -6.093 -2.510 -6.606 1.00 0.00 H new ATOM 0 HA THR A 29 -8.629 -3.014 -5.280 1.00 0.00 H new ATOM 0 HB THR A 29 -8.703 -4.715 -7.002 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.579 -6.610 -5.629 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.888 -6.357 -7.302 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.341 -4.700 -7.652 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.901 -5.477 -6.112 1.00 0.00 H new ATOM 441 N HIS A 30 -7.307 -3.380 -3.211 1.00 0.00 N ATOM 442 CA HIS A 30 -6.534 -3.504 -1.980 1.00 0.00 C ATOM 443 C HIS A 30 -6.318 -4.970 -1.618 1.00 0.00 C ATOM 444 O HIS A 30 -5.480 -5.295 -0.778 1.00 0.00 O ATOM 445 CB HIS A 30 -7.243 -2.782 -0.833 1.00 0.00 C ATOM 446 CG HIS A 30 -7.506 -1.334 -1.108 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.384 -0.612 -2.247 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.948 -0.454 -0.143 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.754 0.677 -1.952 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.090 0.747 -0.677 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.281 -3.112 -3.072 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.560 -3.042 -2.144 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.190 -3.282 -0.630 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.637 -2.868 0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.147 -0.706 0.888 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.768 1.501 -2.650 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.405 1.585 -0.188 1.00 0.00 H new ATOM 459 N TYR A 31 -7.080 -5.850 -2.258 1.00 0.00 N ATOM 460 CA TYR A 31 -6.975 -7.281 -2.002 1.00 0.00 C ATOM 461 C TYR A 31 -6.857 -8.062 -3.308 1.00 0.00 C ATOM 462 O TYR A 31 -7.829 -8.621 -3.817 1.00 0.00 O ATOM 463 CB TYR A 31 -8.190 -7.770 -1.211 1.00 0.00 C ATOM 464 CG TYR A 31 -8.490 -6.936 0.014 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.534 -6.757 1.007 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.728 -6.329 0.179 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.803 -5.995 2.128 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.006 -5.566 1.297 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.041 -5.402 2.269 1.00 0.00 C ATOM 470 OH TYR A 31 -9.314 -4.644 3.383 1.00 0.00 O ATOM 0 H TYR A 31 -7.777 -5.597 -2.958 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.073 -7.453 -1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.063 -7.769 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.022 -8.803 -0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.565 -7.221 0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.486 -6.455 -0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.048 -5.864 2.890 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.974 -5.100 1.409 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.229 -4.297 3.327 1.00 0.00 H new ATOM 480 N PRO A 32 -5.637 -8.101 -3.865 1.00 0.00 N ATOM 481 CA PRO A 32 -5.361 -8.809 -5.118 1.00 0.00 C ATOM 482 C PRO A 32 -5.445 -10.324 -4.957 1.00 0.00 C ATOM 483 O PRO A 32 -4.528 -10.953 -4.428 1.00 0.00 O ATOM 484 CB PRO A 32 -3.931 -8.386 -5.458 1.00 0.00 C ATOM 485 CG PRO A 32 -3.320 -8.028 -4.146 1.00 0.00 C ATOM 486 CD PRO A 32 -4.433 -7.456 -3.313 1.00 0.00 C ATOM 0 HA PRO A 32 -6.087 -8.564 -5.893 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.383 -9.195 -5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.921 -7.539 -6.144 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.884 -8.905 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.517 -7.303 -4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.303 -7.686 -2.256 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.483 -6.371 -3.399 1.00 0.00 H new ATOM 494 N ASP A 33 -6.548 -10.903 -5.417 1.00 0.00 N ATOM 495 CA ASP A 33 -6.750 -12.344 -5.326 1.00 0.00 C ATOM 496 C ASP A 33 -5.551 -13.098 -5.894 1.00 0.00 C ATOM 497 O ASP A 33 -4.583 -12.491 -6.351 1.00 0.00 O ATOM 498 CB ASP A 33 -8.023 -12.751 -6.071 1.00 0.00 C ATOM 499 CG ASP A 33 -9.273 -12.172 -5.439 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.377 -12.200 -4.194 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.148 -11.691 -6.188 1.00 0.00 O ATOM 0 H ASP A 33 -7.316 -10.396 -5.857 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.855 -12.605 -4.273 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.956 -12.419 -7.107 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.098 -13.838 -6.089 1.00 0.00 H new ATOM 506 N VAL A 34 -5.622 -14.425 -5.859 1.00 0.00 N ATOM 507 CA VAL A 34 -4.543 -15.262 -6.369 1.00 0.00 C ATOM 508 C VAL A 34 -4.228 -14.927 -7.823 1.00 0.00 C ATOM 509 O VAL A 34 -3.071 -14.963 -8.243 1.00 0.00 O ATOM 510 CB VAL A 34 -4.895 -16.758 -6.264 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.229 -17.042 -6.938 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.790 -17.609 -6.872 1.00 0.00 C ATOM 0 H VAL A 34 -6.416 -14.943 -5.483 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.667 -15.058 -5.753 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.985 -17.019 -5.209 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.461 -18.104 -6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.013 -16.460 -6.453 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.171 -16.766 -7.991 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.055 -18.663 -6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.666 -17.348 -7.923 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.856 -17.427 -6.340 1.00 0.00 H new ATOM 522 N PHE A 35 -5.265 -14.598 -8.587 1.00 0.00 N ATOM 523 CA PHE A 35 -5.099 -14.256 -9.995 1.00 0.00 C ATOM 524 C PHE A 35 -4.315 -12.955 -10.150 1.00 0.00 C ATOM 525 O PHE A 35 -3.775 -12.666 -11.217 1.00 0.00 O ATOM 526 CB PHE A 35 -6.463 -14.126 -10.674 1.00 0.00 C ATOM 527 CG PHE A 35 -7.018 -15.435 -11.159 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.279 -16.243 -12.008 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.278 -15.857 -10.767 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.786 -17.449 -12.456 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.790 -17.061 -11.211 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.045 -17.857 -12.058 1.00 0.00 C ATOM 0 H PHE A 35 -6.229 -14.561 -8.255 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.537 -15.058 -10.474 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.168 -13.679 -9.973 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.376 -13.442 -11.518 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.296 -15.927 -12.324 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.867 -15.238 -10.107 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.199 -18.071 -13.116 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.773 -17.379 -10.896 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.445 -18.797 -12.409 1.00 0.00 H new ATOM 542 N ALA A 36 -4.260 -12.174 -9.076 1.00 0.00 N ATOM 543 CA ALA A 36 -3.542 -10.905 -9.091 1.00 0.00 C ATOM 544 C ALA A 36 -2.121 -11.071 -8.563 1.00 0.00 C ATOM 545 O ALA A 36 -1.155 -10.681 -9.219 1.00 0.00 O ATOM 546 CB ALA A 36 -4.293 -9.864 -8.273 1.00 0.00 C ATOM 0 H ALA A 36 -4.704 -12.397 -8.185 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.480 -10.564 -10.124 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.746 -8.922 -8.293 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.286 -9.716 -8.697 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.386 -10.208 -7.243 1.00 0.00 H new ATOM 552 N ARG A 37 -2.002 -11.652 -7.374 1.00 0.00 N ATOM 553 CA ARG A 37 -0.699 -11.867 -6.757 1.00 0.00 C ATOM 554 C ARG A 37 0.187 -12.734 -7.647 1.00 0.00 C ATOM 555 O ARG A 37 1.398 -12.526 -7.724 1.00 0.00 O ATOM 556 CB ARG A 37 -0.862 -12.526 -5.385 1.00 0.00 C ATOM 557 CG ARG A 37 -1.268 -11.555 -4.288 1.00 0.00 C ATOM 558 CD ARG A 37 -0.846 -12.057 -2.916 1.00 0.00 C ATOM 559 NE ARG A 37 -1.676 -13.171 -2.462 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.949 -13.042 -2.109 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.538 -11.854 -2.158 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.639 -14.102 -1.708 1.00 0.00 N ATOM 0 H ARG A 37 -2.792 -11.982 -6.819 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.220 -10.896 -6.631 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.611 -13.314 -5.457 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.077 -13.004 -5.107 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.815 -10.582 -4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.348 -11.413 -4.308 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.197 -12.372 -2.950 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.909 -11.241 -2.196 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.254 -14.098 -2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.012 -11.037 -2.468 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.516 -11.758 -1.886 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.191 -15.018 -1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.617 -14.001 -1.437 1.00 0.00 H new ATOM 576 N GLU A 38 -0.425 -13.706 -8.315 1.00 0.00 N ATOM 577 CA GLU A 38 0.309 -14.606 -9.198 1.00 0.00 C ATOM 578 C GLU A 38 0.877 -13.848 -10.394 1.00 0.00 C ATOM 579 O GLU A 38 2.074 -13.917 -10.675 1.00 0.00 O ATOM 580 CB GLU A 38 -0.601 -15.736 -9.682 1.00 0.00 C ATOM 581 CG GLU A 38 -0.806 -16.835 -8.652 1.00 0.00 C ATOM 582 CD GLU A 38 -1.378 -18.102 -9.257 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.564 -18.089 -9.648 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.641 -19.106 -9.339 1.00 0.00 O ATOM 0 H GLU A 38 -1.427 -13.891 -8.262 1.00 0.00 H new ATOM 0 HA GLU A 38 1.137 -15.034 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.571 -15.319 -9.954 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.176 -16.172 -10.586 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.147 -17.063 -8.175 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.476 -16.475 -7.871 1.00 0.00 H new ATOM 591 N ARG A 39 0.010 -13.127 -11.098 1.00 0.00 N ATOM 592 CA ARG A 39 0.424 -12.358 -12.265 1.00 0.00 C ATOM 593 C ARG A 39 1.483 -11.327 -11.888 1.00 0.00 C ATOM 594 O ARG A 39 2.458 -11.128 -12.615 1.00 0.00 O ATOM 595 CB ARG A 39 -0.782 -11.661 -12.896 1.00 0.00 C ATOM 596 CG ARG A 39 -1.569 -12.548 -13.847 1.00 0.00 C ATOM 597 CD ARG A 39 -2.246 -11.732 -14.938 1.00 0.00 C ATOM 598 NE ARG A 39 -1.287 -10.934 -15.700 1.00 0.00 N ATOM 599 CZ ARG A 39 -1.621 -9.857 -16.401 1.00 0.00 C ATOM 600 NH1 ARG A 39 -2.883 -9.449 -16.436 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.692 -9.184 -17.067 1.00 0.00 N ATOM 0 H ARG A 39 -0.984 -13.060 -10.880 1.00 0.00 H new ATOM 0 HA ARG A 39 0.856 -13.048 -12.990 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.445 -11.313 -12.104 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.439 -10.778 -13.436 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.901 -13.280 -14.300 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.321 -13.105 -13.288 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.779 -12.401 -15.614 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.990 -11.074 -14.489 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.308 -11.220 -15.693 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.600 -9.963 -15.924 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.137 -8.621 -16.975 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.279 -9.494 -17.041 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.949 -8.357 -17.605 1.00 0.00 H new ATOM 615 N LEU A 40 1.285 -10.671 -10.750 1.00 0.00 N ATOM 616 CA LEU A 40 2.222 -9.658 -10.277 1.00 0.00 C ATOM 617 C LEU A 40 3.536 -10.295 -9.836 1.00 0.00 C ATOM 618 O LEU A 40 4.614 -9.779 -10.123 1.00 0.00 O ATOM 619 CB LEU A 40 1.609 -8.870 -9.118 1.00 0.00 C ATOM 620 CG LEU A 40 2.098 -7.431 -8.952 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.226 -6.476 -9.752 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.112 -7.038 -7.482 1.00 0.00 C ATOM 0 H LEU A 40 0.484 -10.823 -10.137 1.00 0.00 H new ATOM 0 HA LEU A 40 2.429 -8.976 -11.102 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.527 -8.852 -9.249 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.809 -9.410 -8.192 1.00 0.00 H new ATOM 0 HG LEU A 40 3.117 -7.368 -9.334 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.589 -5.456 -9.622 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.267 -6.744 -10.808 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.196 -6.542 -9.400 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.463 -6.011 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.104 -7.118 -7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.779 -7.703 -6.934 1.00 0.00 H new ATOM 634 N ALA A 41 3.435 -11.422 -9.137 1.00 0.00 N ATOM 635 CA ALA A 41 4.616 -12.132 -8.660 1.00 0.00 C ATOM 636 C ALA A 41 5.674 -12.234 -9.753 1.00 0.00 C ATOM 637 O ALA A 41 6.871 -12.139 -9.482 1.00 0.00 O ATOM 638 CB ALA A 41 4.232 -13.518 -8.163 1.00 0.00 C ATOM 0 H ALA A 41 2.549 -11.862 -8.889 1.00 0.00 H new ATOM 0 HA ALA A 41 5.041 -11.565 -7.832 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.123 -14.038 -7.810 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.517 -13.426 -7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.781 -14.085 -8.978 1.00 0.00 H new ATOM 644 N ALA A 42 5.225 -12.429 -10.989 1.00 0.00 N ATOM 645 CA ALA A 42 6.134 -12.543 -12.123 1.00 0.00 C ATOM 646 C ALA A 42 6.370 -11.185 -12.775 1.00 0.00 C ATOM 647 O ALA A 42 7.304 -11.014 -13.559 1.00 0.00 O ATOM 648 CB ALA A 42 5.587 -13.532 -13.140 1.00 0.00 C ATOM 0 H ALA A 42 4.237 -12.511 -11.230 1.00 0.00 H new ATOM 0 HA ALA A 42 7.092 -12.911 -11.755 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.276 -13.607 -13.981 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.477 -14.511 -12.673 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.616 -13.188 -13.496 1.00 0.00 H new ATOM 654 N LYS A 43 5.516 -10.220 -12.449 1.00 0.00 N ATOM 655 CA LYS A 43 5.631 -8.876 -13.002 1.00 0.00 C ATOM 656 C LYS A 43 6.752 -8.099 -12.318 1.00 0.00 C ATOM 657 O LYS A 43 7.415 -7.271 -12.942 1.00 0.00 O ATOM 658 CB LYS A 43 4.307 -8.124 -12.848 1.00 0.00 C ATOM 659 CG LYS A 43 4.330 -6.725 -13.437 1.00 0.00 C ATOM 660 CD LYS A 43 2.957 -6.305 -13.932 1.00 0.00 C ATOM 661 CE LYS A 43 2.127 -5.687 -12.817 1.00 0.00 C ATOM 662 NZ LYS A 43 0.740 -5.379 -13.263 1.00 0.00 N ATOM 0 H LYS A 43 4.736 -10.344 -11.804 1.00 0.00 H new ATOM 0 HA LYS A 43 5.870 -8.966 -14.062 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.515 -8.698 -13.328 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.057 -8.059 -11.789 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.678 -6.018 -12.684 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.042 -6.688 -14.262 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.066 -5.588 -14.746 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.435 -7.171 -14.338 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.092 -6.371 -11.969 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.608 -4.773 -12.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.207 -4.959 -12.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.772 -4.707 -14.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.271 -6.255 -13.570 1.00 0.00 H new ATOM 676 N ILE A 44 6.957 -8.374 -11.034 1.00 0.00 N ATOM 677 CA ILE A 44 8.000 -7.703 -10.268 1.00 0.00 C ATOM 678 C ILE A 44 9.023 -8.703 -9.739 1.00 0.00 C ATOM 679 O ILE A 44 9.982 -8.327 -9.064 1.00 0.00 O ATOM 680 CB ILE A 44 7.409 -6.915 -9.084 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.321 -7.737 -8.388 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.850 -5.583 -9.561 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.542 -6.956 -7.354 1.00 0.00 C ATOM 0 H ILE A 44 6.415 -9.056 -10.503 1.00 0.00 H new ATOM 0 HA ILE A 44 8.493 -7.008 -10.947 1.00 0.00 H new ATOM 0 HB ILE A 44 8.204 -6.717 -8.365 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.630 -8.120 -9.139 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.781 -8.601 -7.908 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.436 -5.038 -8.713 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.648 -4.996 -10.016 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.065 -5.760 -10.297 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.789 -7.601 -6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.222 -6.596 -6.582 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.053 -6.107 -7.832 1.00 0.00 H new ATOM 695 N ASP A 45 8.814 -9.976 -10.053 1.00 0.00 N ATOM 696 CA ASP A 45 9.721 -11.031 -9.612 1.00 0.00 C ATOM 697 C ASP A 45 9.678 -11.184 -8.094 1.00 0.00 C ATOM 698 O ASP A 45 10.717 -11.214 -7.433 1.00 0.00 O ATOM 699 CB ASP A 45 11.149 -10.728 -10.067 1.00 0.00 C ATOM 700 CG ASP A 45 11.963 -11.986 -10.294 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.715 -12.679 -11.304 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.848 -12.278 -9.463 1.00 0.00 O ATOM 0 H ASP A 45 8.025 -10.303 -10.611 1.00 0.00 H new ATOM 0 HA ASP A 45 9.396 -11.969 -10.063 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.118 -10.147 -10.989 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.643 -10.110 -9.317 1.00 0.00 H new ATOM 707 N LEU A 46 8.470 -11.280 -7.548 1.00 0.00 N ATOM 708 CA LEU A 46 8.292 -11.430 -6.108 1.00 0.00 C ATOM 709 C LEU A 46 7.403 -12.627 -5.791 1.00 0.00 C ATOM 710 O LEU A 46 6.491 -12.971 -6.545 1.00 0.00 O ATOM 711 CB LEU A 46 7.685 -10.158 -5.515 1.00 0.00 C ATOM 712 CG LEU A 46 8.659 -9.012 -5.243 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.904 -7.734 -4.909 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.614 -9.379 -4.115 1.00 0.00 C ATOM 0 H LEU A 46 7.600 -11.257 -8.080 1.00 0.00 H new ATOM 0 HA LEU A 46 9.271 -11.601 -5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.912 -9.798 -6.194 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.191 -10.418 -4.579 1.00 0.00 H new ATOM 0 HG LEU A 46 9.244 -8.838 -6.146 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.615 -6.930 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.263 -7.460 -5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.292 -7.894 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.300 -8.551 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.045 -9.582 -3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.182 -10.267 -4.393 1.00 0.00 H new ATOM 726 N PRO A 47 7.669 -13.277 -4.649 1.00 0.00 N ATOM 727 CA PRO A 47 6.903 -14.444 -4.205 1.00 0.00 C ATOM 728 C PRO A 47 5.484 -14.079 -3.780 1.00 0.00 C ATOM 729 O PRO A 47 5.275 -13.099 -3.065 1.00 0.00 O ATOM 730 CB PRO A 47 7.704 -14.961 -3.006 1.00 0.00 C ATOM 731 CG PRO A 47 8.433 -13.766 -2.496 1.00 0.00 C ATOM 732 CD PRO A 47 8.740 -12.922 -3.702 1.00 0.00 C ATOM 0 HA PRO A 47 6.781 -15.178 -5.002 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.049 -15.381 -2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.395 -15.750 -3.302 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.825 -13.215 -1.779 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.348 -14.058 -1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.728 -11.859 -3.462 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.726 -13.146 -4.109 1.00 0.00 H new ATOM 740 N GLU A 48 4.515 -14.873 -4.223 1.00 0.00 N ATOM 741 CA GLU A 48 3.116 -14.632 -3.888 1.00 0.00 C ATOM 742 C GLU A 48 2.959 -14.324 -2.402 1.00 0.00 C ATOM 743 O GLU A 48 2.007 -13.660 -1.993 1.00 0.00 O ATOM 744 CB GLU A 48 2.262 -15.844 -4.261 1.00 0.00 C ATOM 745 CG GLU A 48 0.834 -15.490 -4.638 1.00 0.00 C ATOM 746 CD GLU A 48 -0.099 -16.684 -4.579 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.056 -17.513 -3.657 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.983 -16.792 -5.454 1.00 0.00 O ATOM 0 H GLU A 48 4.673 -15.689 -4.815 1.00 0.00 H new ATOM 0 HA GLU A 48 2.776 -13.768 -4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.731 -16.365 -5.096 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.245 -16.538 -3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.467 -14.714 -3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.821 -15.073 -5.645 1.00 0.00 H new ATOM 755 N ALA A 49 3.899 -14.811 -1.600 1.00 0.00 N ATOM 756 CA ALA A 49 3.866 -14.587 -0.159 1.00 0.00 C ATOM 757 C ALA A 49 4.226 -13.145 0.180 1.00 0.00 C ATOM 758 O ALA A 49 3.608 -12.528 1.048 1.00 0.00 O ATOM 759 CB ALA A 49 4.810 -15.549 0.546 1.00 0.00 C ATOM 0 H ALA A 49 4.693 -15.363 -1.923 1.00 0.00 H new ATOM 0 HA ALA A 49 2.850 -14.772 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.775 -15.371 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.506 -16.575 0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.826 -15.392 0.185 1.00 0.00 H new ATOM 765 N ARG A 50 5.230 -12.613 -0.509 1.00 0.00 N ATOM 766 CA ARG A 50 5.674 -11.243 -0.279 1.00 0.00 C ATOM 767 C ARG A 50 4.545 -10.253 -0.549 1.00 0.00 C ATOM 768 O ARG A 50 4.201 -9.439 0.308 1.00 0.00 O ATOM 769 CB ARG A 50 6.877 -10.918 -1.167 1.00 0.00 C ATOM 770 CG ARG A 50 8.215 -11.234 -0.520 1.00 0.00 C ATOM 771 CD ARG A 50 8.707 -10.078 0.336 1.00 0.00 C ATOM 772 NE ARG A 50 9.759 -10.493 1.262 1.00 0.00 N ATOM 773 CZ ARG A 50 9.530 -11.187 2.370 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.294 -11.544 2.689 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.540 -11.527 3.162 1.00 0.00 N ATOM 0 H ARG A 50 5.752 -13.110 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 50 5.969 -11.154 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.792 -11.478 -2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.850 -9.860 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.121 -12.129 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.951 -11.455 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.084 -9.284 -0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.871 -9.662 0.899 1.00 0.00 H new ATOM 0 HE ARG A 50 10.722 -10.235 1.045 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.516 -11.285 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.121 -12.077 3.541 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.493 -11.255 2.919 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.363 -12.060 4.013 1.00 0.00 H new ATOM 789 N ILE A 51 3.973 -10.329 -1.746 1.00 0.00 N ATOM 790 CA ILE A 51 2.882 -9.441 -2.128 1.00 0.00 C ATOM 791 C ILE A 51 1.862 -9.307 -1.003 1.00 0.00 C ATOM 792 O ILE A 51 1.439 -8.202 -0.664 1.00 0.00 O ATOM 793 CB ILE A 51 2.168 -9.939 -3.398 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.120 -9.895 -4.596 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.926 -9.105 -3.670 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.765 -10.881 -5.686 1.00 0.00 C ATOM 0 H ILE A 51 4.247 -10.996 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 51 3.326 -8.466 -2.330 1.00 0.00 H new ATOM 0 HB ILE A 51 1.860 -10.973 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.119 -8.888 -5.014 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.134 -10.096 -4.251 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.433 -9.470 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.242 -9.184 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.211 -8.062 -3.809 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.482 -10.794 -6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.794 -11.894 -5.284 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.763 -10.667 -6.058 1.00 0.00 H new ATOM 808 N GLN A 52 1.472 -10.440 -0.428 1.00 0.00 N ATOM 809 CA GLN A 52 0.501 -10.448 0.660 1.00 0.00 C ATOM 810 C GLN A 52 0.912 -9.481 1.765 1.00 0.00 C ATOM 811 O GLN A 52 0.078 -8.767 2.322 1.00 0.00 O ATOM 812 CB GLN A 52 0.355 -11.860 1.230 1.00 0.00 C ATOM 813 CG GLN A 52 0.502 -12.956 0.187 1.00 0.00 C ATOM 814 CD GLN A 52 -0.303 -14.195 0.526 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.324 -14.119 1.209 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.155 -15.347 0.048 1.00 0.00 N ATOM 0 H GLN A 52 1.813 -11.363 -0.697 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.459 -10.124 0.258 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.104 -12.008 2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.621 -11.951 1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.183 -12.574 -0.783 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.554 -13.225 0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.006 -15.364 -0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.344 -16.215 0.243 1.00 0.00 H new ATOM 825 N VAL A 53 2.204 -9.461 2.077 1.00 0.00 N ATOM 826 CA VAL A 53 2.727 -8.581 3.115 1.00 0.00 C ATOM 827 C VAL A 53 2.700 -7.125 2.664 1.00 0.00 C ATOM 828 O VAL A 53 2.058 -6.283 3.292 1.00 0.00 O ATOM 829 CB VAL A 53 4.169 -8.961 3.499 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.640 -8.135 4.687 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.264 -10.449 3.803 1.00 0.00 C ATOM 0 H VAL A 53 2.908 -10.045 1.625 1.00 0.00 H new ATOM 0 HA VAL A 53 2.084 -8.701 3.987 1.00 0.00 H new ATOM 0 HB VAL A 53 4.822 -8.743 2.654 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.661 -8.417 4.944 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.610 -7.076 4.429 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.987 -8.319 5.540 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.290 -10.701 4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.600 -10.694 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.970 -11.020 2.922 1.00 0.00 H new ATOM 841 N TRP A 54 3.401 -6.835 1.574 1.00 0.00 N ATOM 842 CA TRP A 54 3.457 -5.480 1.039 1.00 0.00 C ATOM 843 C TRP A 54 2.066 -4.860 0.981 1.00 0.00 C ATOM 844 O TRP A 54 1.916 -3.639 1.046 1.00 0.00 O ATOM 845 CB TRP A 54 4.085 -5.486 -0.356 1.00 0.00 C ATOM 846 CG TRP A 54 4.360 -4.112 -0.888 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.576 -3.500 -0.988 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.397 -3.181 -1.395 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.428 -2.243 -1.524 1.00 0.00 N ATOM 850 CE2 TRP A 54 4.101 -2.024 -1.784 1.00 0.00 C ATOM 851 CE3 TRP A 54 2.009 -3.213 -1.559 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.462 -0.912 -2.324 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.377 -2.107 -2.096 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.103 -0.970 -2.474 1.00 0.00 C ATOM 0 H TRP A 54 3.939 -7.520 1.043 1.00 0.00 H new ATOM 0 HA TRP A 54 4.075 -4.878 1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.018 -6.049 -0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.420 -6.008 -1.044 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.517 -3.939 -0.690 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.184 -1.581 -1.700 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.441 -4.085 -1.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.019 -0.034 -2.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.305 -2.120 -2.226 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.580 -0.123 -2.892 1.00 0.00 H new ATOM 865 N PHE A 55 1.050 -5.707 0.858 1.00 0.00 N ATOM 866 CA PHE A 55 -0.330 -5.241 0.790 1.00 0.00 C ATOM 867 C PHE A 55 -0.934 -5.122 2.187 1.00 0.00 C ATOM 868 O PHE A 55 -1.701 -4.201 2.467 1.00 0.00 O ATOM 869 CB PHE A 55 -1.172 -6.194 -0.061 1.00 0.00 C ATOM 870 CG PHE A 55 -1.198 -5.831 -1.519 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.068 -5.987 -2.304 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.353 -5.335 -2.102 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.089 -5.653 -3.646 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.379 -5.001 -3.443 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.247 -5.161 -4.215 1.00 0.00 C ATOM 0 H PHE A 55 1.156 -6.720 0.803 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.331 -4.254 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.781 -7.206 0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.193 -6.204 0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.839 -6.374 -1.864 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.242 -5.208 -1.502 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.799 -5.777 -4.248 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.285 -4.615 -3.886 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.266 -4.902 -5.263 1.00 0.00 H new ATOM 885 N SER A 56 -0.580 -6.060 3.060 1.00 0.00 N ATOM 886 CA SER A 56 -1.089 -6.063 4.426 1.00 0.00 C ATOM 887 C SER A 56 -0.697 -4.781 5.155 1.00 0.00 C ATOM 888 O SER A 56 -1.469 -4.247 5.950 1.00 0.00 O ATOM 889 CB SER A 56 -0.558 -7.279 5.187 1.00 0.00 C ATOM 890 OG SER A 56 -1.062 -7.313 6.512 1.00 0.00 O ATOM 0 H SER A 56 0.057 -6.827 2.845 1.00 0.00 H new ATOM 0 HA SER A 56 -2.177 -6.117 4.382 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.842 -8.192 4.663 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.531 -7.250 5.210 1.00 0.00 H new ATOM 0 HG SER A 56 -0.709 -8.100 6.976 1.00 0.00 H new ATOM 896 N ASN A 57 0.508 -4.295 4.878 1.00 0.00 N ATOM 897 CA ASN A 57 1.004 -3.076 5.506 1.00 0.00 C ATOM 898 C ASN A 57 0.278 -1.849 4.963 1.00 0.00 C ATOM 899 O ASN A 57 -0.096 -0.952 5.718 1.00 0.00 O ATOM 900 CB ASN A 57 2.510 -2.936 5.277 1.00 0.00 C ATOM 901 CG ASN A 57 3.324 -3.767 6.249 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.755 -3.276 7.293 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.538 -5.032 5.911 1.00 0.00 N ATOM 0 H ASN A 57 1.159 -4.727 4.223 1.00 0.00 H new ATOM 0 HA ASN A 57 0.811 -3.144 6.577 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.749 -3.238 4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.793 -1.888 5.374 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.079 -5.640 6.526 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.162 -5.397 5.036 1.00 0.00 H new ATOM 910 N ARG A 58 0.081 -1.818 3.649 1.00 0.00 N ATOM 911 CA ARG A 58 -0.599 -0.702 3.005 1.00 0.00 C ATOM 912 C ARG A 58 -1.950 -0.435 3.663 1.00 0.00 C ATOM 913 O ARG A 58 -2.282 0.708 3.978 1.00 0.00 O ATOM 914 CB ARG A 58 -0.795 -0.988 1.514 1.00 0.00 C ATOM 915 CG ARG A 58 0.406 -0.613 0.661 1.00 0.00 C ATOM 916 CD ARG A 58 0.570 0.895 0.562 1.00 0.00 C ATOM 917 NE ARG A 58 -0.506 1.514 -0.207 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.520 2.798 -0.549 1.00 0.00 C ATOM 919 NH1 ARG A 58 0.479 3.593 -0.194 1.00 0.00 N ATOM 920 NH2 ARG A 58 -1.534 3.288 -1.251 1.00 0.00 N ATOM 0 H ARG A 58 0.383 -2.553 3.010 1.00 0.00 H new ATOM 0 HA ARG A 58 0.024 0.185 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.008 -2.049 1.381 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.668 -0.440 1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.308 -1.051 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.290 -1.034 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.592 1.324 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.528 1.125 0.095 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.289 0.929 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.262 3.220 0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.465 4.578 -0.458 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.304 2.679 -1.529 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.544 4.274 -1.513 1.00 0.00 H new