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= -0.687 USER MOD Single : A 16 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.7) USER MOD Single : A 18 GLN : amide:sc= -0.0828 X(o=-0.083,f=-0.54) 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 HE2:sc= -1.71 F(o=-3.2,f=-1.7) 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= -1.34 K(o=-1.3,f=-2.4) 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 12.216 -3.075 -3.940 1.00 0.00 N ATOM 191 CA THR A 15 12.872 -2.075 -4.772 1.00 0.00 C ATOM 192 C THR A 15 11.852 -1.174 -5.457 1.00 0.00 C ATOM 193 O THR A 15 10.708 -1.573 -5.679 1.00 0.00 O ATOM 194 CB THR A 15 13.763 -2.732 -5.844 1.00 0.00 C ATOM 195 OG1 THR A 15 12.959 -3.515 -6.735 1.00 0.00 O ATOM 196 CG2 THR A 15 14.822 -3.613 -5.201 1.00 0.00 C ATOM 0 HA THR A 15 13.496 -1.474 -4.110 1.00 0.00 H new ATOM 0 HB THR A 15 14.263 -1.942 -6.405 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.532 -3.928 -7.415 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.439 -4.066 -5.977 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.449 -3.009 -4.546 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.338 -4.397 -4.618 1.00 0.00 H new ATOM 204 N GLN A 16 12.272 0.041 -5.793 1.00 0.00 N ATOM 205 CA GLN A 16 11.393 0.998 -6.453 1.00 0.00 C ATOM 206 C GLN A 16 10.727 0.373 -7.676 1.00 0.00 C ATOM 207 O GLN A 16 9.587 0.696 -8.007 1.00 0.00 O ATOM 208 CB GLN A 16 12.178 2.243 -6.868 1.00 0.00 C ATOM 209 CG GLN A 16 11.301 3.454 -7.139 1.00 0.00 C ATOM 210 CD GLN A 16 10.724 3.456 -8.541 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.508 3.412 -8.724 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.597 3.506 -9.540 1.00 0.00 N ATOM 0 H GLN A 16 13.216 0.386 -5.619 1.00 0.00 H new ATOM 0 HA GLN A 16 10.616 1.286 -5.745 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.892 2.491 -6.082 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.756 2.016 -7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.486 3.477 -6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.886 4.362 -6.990 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.597 3.541 -9.342 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.268 3.509 -10.505 1.00 0.00 H new ATOM 221 N GLU A 17 11.448 -0.524 -8.341 1.00 0.00 N ATOM 222 CA GLU A 17 10.928 -1.194 -9.528 1.00 0.00 C ATOM 223 C GLU A 17 9.748 -2.093 -9.170 1.00 0.00 C ATOM 224 O GLU A 17 8.871 -2.340 -9.997 1.00 0.00 O ATOM 225 CB GLU A 17 12.028 -2.019 -10.199 1.00 0.00 C ATOM 226 CG GLU A 17 12.843 -1.235 -11.214 1.00 0.00 C ATOM 227 CD GLU A 17 13.695 -2.130 -12.094 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.467 -2.940 -11.543 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.588 -2.019 -13.333 1.00 0.00 O ATOM 0 H GLU A 17 12.393 -0.804 -8.079 1.00 0.00 H new ATOM 0 HA GLU A 17 10.583 -0.430 -10.224 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.697 -2.409 -9.432 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.575 -2.878 -10.694 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.170 -0.650 -11.841 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.486 -0.528 -10.690 1.00 0.00 H new ATOM 236 N GLN A 18 9.736 -2.580 -7.934 1.00 0.00 N ATOM 237 CA GLN A 18 8.665 -3.454 -7.468 1.00 0.00 C ATOM 238 C GLN A 18 7.560 -2.647 -6.792 1.00 0.00 C ATOM 239 O GLN A 18 6.375 -2.912 -6.993 1.00 0.00 O ATOM 240 CB GLN A 18 9.217 -4.498 -6.496 1.00 0.00 C ATOM 241 CG GLN A 18 10.363 -5.316 -7.069 1.00 0.00 C ATOM 242 CD GLN A 18 11.015 -6.212 -6.034 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.157 -5.835 -4.871 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.415 -7.407 -6.453 1.00 0.00 N ATOM 0 H GLN A 18 10.455 -2.385 -7.237 1.00 0.00 H new ATOM 0 HA GLN A 18 8.242 -3.962 -8.334 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.557 -3.995 -5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.412 -5.172 -6.203 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.992 -5.928 -7.892 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.112 -4.643 -7.485 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.277 -7.678 -7.427 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.860 -8.053 -5.801 1.00 0.00 H new ATOM 253 N ILE A 19 7.958 -1.665 -5.991 1.00 0.00 N ATOM 254 CA ILE A 19 7.001 -0.821 -5.287 1.00 0.00 C ATOM 255 C ILE A 19 6.037 -0.151 -6.261 1.00 0.00 C ATOM 256 O ILE A 19 4.849 -0.005 -5.972 1.00 0.00 O ATOM 257 CB ILE A 19 7.712 0.267 -4.459 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.665 -0.374 -3.447 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.691 1.145 -3.750 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.266 0.615 -2.474 1.00 0.00 C ATOM 0 H ILE A 19 8.936 -1.434 -5.813 1.00 0.00 H new ATOM 0 HA ILE A 19 6.442 -1.472 -4.615 1.00 0.00 H new ATOM 0 HB ILE A 19 8.295 0.894 -5.134 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.127 -1.140 -2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.469 -0.877 -3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.209 1.909 -3.169 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.048 1.624 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.084 0.532 -3.084 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.930 0.091 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.832 1.368 -3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.470 1.100 -1.910 1.00 0.00 H new ATOM 272 N GLU A 20 6.555 0.251 -7.418 1.00 0.00 N ATOM 273 CA GLU A 20 5.740 0.903 -8.435 1.00 0.00 C ATOM 274 C GLU A 20 4.587 0.002 -8.867 1.00 0.00 C ATOM 275 O GLU A 20 3.444 0.446 -8.973 1.00 0.00 O ATOM 276 CB GLU A 20 6.596 1.272 -9.647 1.00 0.00 C ATOM 277 CG GLU A 20 7.375 0.100 -10.221 1.00 0.00 C ATOM 278 CD GLU A 20 8.170 0.476 -11.457 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.220 1.135 -11.310 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.739 0.112 -12.572 1.00 0.00 O ATOM 0 H GLU A 20 7.536 0.136 -7.674 1.00 0.00 H new ATOM 0 HA GLU A 20 5.325 1.813 -8.003 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.952 1.685 -10.424 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.296 2.058 -9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.054 -0.287 -9.461 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.683 -0.704 -10.470 1.00 0.00 H new ATOM 287 N ALA A 21 4.895 -1.267 -9.115 1.00 0.00 N ATOM 288 CA ALA A 21 3.886 -2.231 -9.535 1.00 0.00 C ATOM 289 C ALA A 21 3.019 -2.665 -8.358 1.00 0.00 C ATOM 290 O ALA A 21 1.830 -2.942 -8.518 1.00 0.00 O ATOM 291 CB ALA A 21 4.547 -3.439 -10.181 1.00 0.00 C ATOM 0 H ALA A 21 5.836 -1.651 -9.032 1.00 0.00 H new ATOM 0 HA ALA A 21 3.241 -1.749 -10.269 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.781 -4.151 -10.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.118 -3.119 -11.053 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.216 -3.914 -9.464 1.00 0.00 H new ATOM 297 N LEU A 22 3.623 -2.725 -7.175 1.00 0.00 N ATOM 298 CA LEU A 22 2.905 -3.127 -5.971 1.00 0.00 C ATOM 299 C LEU A 22 1.912 -2.051 -5.543 1.00 0.00 C ATOM 300 O LEU A 22 0.919 -2.340 -4.879 1.00 0.00 O ATOM 301 CB LEU A 22 3.892 -3.407 -4.835 1.00 0.00 C ATOM 302 CG LEU A 22 4.562 -4.781 -4.851 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.867 -4.748 -4.072 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.625 -5.837 -4.282 1.00 0.00 C ATOM 0 H LEU A 22 4.607 -2.501 -7.025 1.00 0.00 H new ATOM 0 HA LEU A 22 2.350 -4.038 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.671 -2.645 -4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.366 -3.293 -3.887 1.00 0.00 H new ATOM 0 HG LEU A 22 4.787 -5.042 -5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.329 -5.735 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.542 -4.021 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.667 -4.465 -3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.118 -6.809 -4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.369 -5.580 -3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.717 -5.879 -4.883 1.00 0.00 H new ATOM 316 N GLU A 23 2.190 -0.810 -5.931 1.00 0.00 N ATOM 317 CA GLU A 23 1.318 0.308 -5.589 1.00 0.00 C ATOM 318 C GLU A 23 0.155 0.412 -6.569 1.00 0.00 C ATOM 319 O GLU A 23 -1.004 0.520 -6.167 1.00 0.00 O ATOM 320 CB GLU A 23 2.112 1.617 -5.581 1.00 0.00 C ATOM 321 CG GLU A 23 2.796 1.906 -4.255 1.00 0.00 C ATOM 322 CD GLU A 23 1.910 2.678 -3.296 1.00 0.00 C ATOM 323 OE1 GLU A 23 0.986 3.371 -3.772 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.141 2.589 -2.073 1.00 0.00 O ATOM 0 H GLU A 23 3.010 -0.554 -6.481 1.00 0.00 H new ATOM 0 HA GLU A 23 0.914 0.129 -4.593 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.865 1.580 -6.368 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.440 2.441 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.093 0.965 -3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.708 2.474 -4.438 1.00 0.00 H new ATOM 331 N LYS A 24 0.471 0.379 -7.859 1.00 0.00 N ATOM 332 CA LYS A 24 -0.546 0.468 -8.900 1.00 0.00 C ATOM 333 C LYS A 24 -1.616 -0.601 -8.709 1.00 0.00 C ATOM 334 O LYS A 24 -2.807 -0.336 -8.869 1.00 0.00 O ATOM 335 CB LYS A 24 0.095 0.324 -10.282 1.00 0.00 C ATOM 336 CG LYS A 24 -0.703 0.983 -11.394 1.00 0.00 C ATOM 337 CD LYS A 24 0.053 0.957 -12.712 1.00 0.00 C ATOM 338 CE LYS A 24 -0.731 1.649 -13.817 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.023 1.581 -15.125 1.00 0.00 N ATOM 0 H LYS A 24 1.425 0.291 -8.209 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.020 1.447 -8.827 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.094 0.758 -10.257 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.213 -0.735 -10.510 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.658 0.471 -11.511 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.926 2.015 -11.121 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.019 1.446 -12.588 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.253 -0.076 -12.998 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.713 1.185 -13.911 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.896 2.692 -13.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.589 2.064 -15.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.904 2.046 -15.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.112 0.586 -15.395 1.00 0.00 H new ATOM 353 N GLU A 25 -1.182 -1.810 -8.364 1.00 0.00 N ATOM 354 CA GLU A 25 -2.104 -2.920 -8.151 1.00 0.00 C ATOM 355 C GLU A 25 -3.042 -2.630 -6.983 1.00 0.00 C ATOM 356 O GLU A 25 -4.187 -3.084 -6.964 1.00 0.00 O ATOM 357 CB GLU A 25 -1.329 -4.213 -7.889 1.00 0.00 C ATOM 358 CG GLU A 25 -2.220 -5.405 -7.582 1.00 0.00 C ATOM 359 CD GLU A 25 -3.294 -5.616 -8.630 1.00 0.00 C ATOM 360 OE1 GLU A 25 -2.983 -6.195 -9.691 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.448 -5.202 -8.389 1.00 0.00 O ATOM 0 H GLU A 25 -0.199 -2.045 -8.226 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.702 -3.041 -9.054 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.717 -4.443 -8.761 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.647 -4.055 -7.053 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.607 -6.303 -7.510 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.690 -5.261 -6.609 1.00 0.00 H new ATOM 368 N PHE A 26 -2.548 -1.873 -6.009 1.00 0.00 N ATOM 369 CA PHE A 26 -3.341 -1.523 -4.836 1.00 0.00 C ATOM 370 C PHE A 26 -4.413 -0.497 -5.189 1.00 0.00 C ATOM 371 O PHE A 26 -5.560 -0.607 -4.754 1.00 0.00 O ATOM 372 CB PHE A 26 -2.439 -0.975 -3.729 1.00 0.00 C ATOM 373 CG PHE A 26 -3.118 -0.878 -2.393 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.205 -0.036 -2.214 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.672 -1.627 -1.318 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.833 0.055 -0.986 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.296 -1.540 -0.088 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.378 -0.697 0.079 1.00 0.00 C ATOM 0 H PHE A 26 -1.603 -1.490 -6.009 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.833 -2.428 -4.479 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.562 -1.616 -3.636 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.082 0.013 -4.019 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.565 0.555 -3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.826 -2.287 -1.442 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.679 0.714 -0.860 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.938 -2.131 0.742 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.866 -0.626 1.040 1.00 0.00 H new ATOM 388 N GLU A 27 -4.031 0.500 -5.981 1.00 0.00 N ATOM 389 CA GLU A 27 -4.959 1.547 -6.392 1.00 0.00 C ATOM 390 C GLU A 27 -6.200 0.947 -7.046 1.00 0.00 C ATOM 391 O GLU A 27 -7.292 1.513 -6.967 1.00 0.00 O ATOM 392 CB GLU A 27 -4.276 2.514 -7.359 1.00 0.00 C ATOM 393 CG GLU A 27 -3.472 3.602 -6.667 1.00 0.00 C ATOM 394 CD GLU A 27 -4.338 4.747 -6.178 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.651 5.642 -6.992 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.702 4.748 -4.985 1.00 0.00 O ATOM 0 H GLU A 27 -3.086 0.605 -6.351 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.267 2.094 -5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.616 1.950 -8.018 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.034 2.979 -7.989 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.936 3.170 -5.822 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.721 3.988 -7.357 1.00 0.00 H new ATOM 403 N ARG A 28 -6.025 -0.200 -7.693 1.00 0.00 N ATOM 404 CA ARG A 28 -7.129 -0.876 -8.363 1.00 0.00 C ATOM 405 C ARG A 28 -7.856 -1.813 -7.403 1.00 0.00 C ATOM 406 O ARG A 28 -9.087 -1.847 -7.363 1.00 0.00 O ATOM 407 CB ARG A 28 -6.616 -1.664 -9.571 1.00 0.00 C ATOM 408 CG ARG A 28 -7.671 -1.892 -10.641 1.00 0.00 C ATOM 409 CD ARG A 28 -7.182 -2.862 -11.706 1.00 0.00 C ATOM 410 NE ARG A 28 -6.432 -2.186 -12.760 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.974 -1.316 -13.605 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.263 -1.018 -13.519 1.00 0.00 N ATOM 413 NH2 ARG A 28 -6.226 -0.741 -14.539 1.00 0.00 N ATOM 0 H ARG A 28 -5.129 -0.681 -7.768 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.832 -0.117 -8.705 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.773 -1.131 -10.011 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.240 -2.629 -9.232 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.579 -2.282 -10.181 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.932 -0.941 -11.105 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.552 -3.621 -11.243 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.035 -3.380 -12.144 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.438 -2.393 -12.853 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.841 -1.457 -12.803 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.676 -0.350 -14.169 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.234 -0.967 -14.608 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.644 -0.073 -15.187 1.00 0.00 H new ATOM 427 N THR A 29 -7.087 -2.574 -6.631 1.00 0.00 N ATOM 428 CA THR A 29 -7.657 -3.513 -5.673 1.00 0.00 C ATOM 429 C THR A 29 -6.776 -3.637 -4.435 1.00 0.00 C ATOM 430 O THR A 29 -5.585 -3.936 -4.535 1.00 0.00 O ATOM 431 CB THR A 29 -7.846 -4.908 -6.297 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.366 -5.816 -5.320 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.530 -5.440 -6.842 1.00 0.00 C ATOM 0 H THR A 29 -6.067 -2.558 -6.651 1.00 0.00 H new ATOM 0 HA THR A 29 -8.631 -3.118 -5.385 1.00 0.00 H new ATOM 0 HB THR A 29 -8.553 -4.820 -7.122 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.485 -6.700 -5.726 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.689 -6.426 -7.278 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.152 -4.762 -7.607 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.804 -5.514 -6.032 1.00 0.00 H new ATOM 441 N HIS A 30 -7.368 -3.408 -3.267 1.00 0.00 N ATOM 442 CA HIS A 30 -6.636 -3.497 -2.008 1.00 0.00 C ATOM 443 C HIS A 30 -6.391 -4.953 -1.624 1.00 0.00 C ATOM 444 O HIS A 30 -5.556 -5.247 -0.768 1.00 0.00 O ATOM 445 CB HIS A 30 -7.406 -2.786 -0.895 1.00 0.00 C ATOM 446 CG HIS A 30 -7.693 -1.346 -1.190 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.525 -0.624 -2.323 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.214 -0.476 -0.255 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.945 0.656 -2.055 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.357 0.719 -0.802 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.352 -3.160 -3.166 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.671 -3.008 -2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.348 -3.308 -0.725 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.834 -2.852 0.030 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.156 -0.967 -3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.466 -0.731 0.764 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.939 1.478 -2.756 1.00 0.00 H new ATOM 459 N TYR A 31 -7.124 -5.859 -2.261 1.00 0.00 N ATOM 460 CA TYR A 31 -6.988 -7.285 -1.983 1.00 0.00 C ATOM 461 C TYR A 31 -6.916 -8.087 -3.279 1.00 0.00 C ATOM 462 O TYR A 31 -7.902 -8.665 -3.737 1.00 0.00 O ATOM 463 CB TYR A 31 -8.160 -7.774 -1.131 1.00 0.00 C ATOM 464 CG TYR A 31 -8.352 -6.984 0.144 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.498 -7.158 1.226 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.388 -6.066 0.267 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.670 -6.439 2.395 1.00 0.00 C ATOM 468 CE2 TYR A 31 -9.566 -5.342 1.430 1.00 0.00 C ATOM 469 CZ TYR A 31 -8.705 -5.532 2.490 1.00 0.00 C ATOM 470 OH TYR A 31 -8.882 -4.814 3.651 1.00 0.00 O ATOM 0 H TYR A 31 -7.818 -5.632 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.060 -7.436 -1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.074 -7.722 -1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.002 -8.823 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.686 -7.867 1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.065 -5.916 -0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.998 -6.587 3.228 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.375 -4.631 1.508 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.654 -4.219 3.553 1.00 0.00 H new ATOM 480 N PRO A 32 -5.720 -8.126 -3.885 1.00 0.00 N ATOM 481 CA PRO A 32 -5.489 -8.855 -5.135 1.00 0.00 C ATOM 482 C PRO A 32 -5.550 -10.367 -4.944 1.00 0.00 C ATOM 483 O PRO A 32 -4.632 -10.969 -4.387 1.00 0.00 O ATOM 484 CB PRO A 32 -4.078 -8.424 -5.542 1.00 0.00 C ATOM 485 CG PRO A 32 -3.417 -8.037 -4.263 1.00 0.00 C ATOM 486 CD PRO A 32 -4.501 -7.460 -3.395 1.00 0.00 C ATOM 0 HA PRO A 32 -6.250 -8.632 -5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.543 -9.236 -6.035 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.105 -7.589 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.954 -8.901 -3.786 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.627 -7.307 -4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.325 -7.669 -2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.565 -6.377 -3.499 1.00 0.00 H new ATOM 494 N ASP A 33 -6.636 -10.974 -5.410 1.00 0.00 N ATOM 495 CA ASP A 33 -6.815 -12.416 -5.291 1.00 0.00 C ATOM 496 C ASP A 33 -5.603 -13.161 -5.840 1.00 0.00 C ATOM 497 O ASP A 33 -4.650 -12.549 -6.321 1.00 0.00 O ATOM 498 CB ASP A 33 -8.079 -12.857 -6.032 1.00 0.00 C ATOM 499 CG ASP A 33 -9.306 -12.079 -5.598 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.623 -12.098 -4.390 1.00 0.00 O ATOM 501 OD2 ASP A 33 -9.948 -11.451 -6.464 1.00 0.00 O ATOM 0 H ASP A 33 -7.405 -10.490 -5.873 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.919 -12.658 -4.233 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.931 -12.729 -7.104 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.246 -13.920 -5.858 1.00 0.00 H new ATOM 506 N VAL A 34 -5.646 -14.488 -5.764 1.00 0.00 N ATOM 507 CA VAL A 34 -4.552 -15.318 -6.253 1.00 0.00 C ATOM 508 C VAL A 34 -4.242 -15.013 -7.714 1.00 0.00 C ATOM 509 O VAL A 34 -3.079 -14.985 -8.121 1.00 0.00 O ATOM 510 CB VAL A 34 -4.876 -16.817 -6.110 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.187 -17.149 -6.807 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.739 -17.663 -6.664 1.00 0.00 C ATOM 0 H VAL A 34 -6.427 -15.011 -5.368 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.680 -15.083 -5.643 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.987 -17.047 -5.050 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.399 -18.212 -6.695 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.994 -16.569 -6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.108 -16.904 -7.866 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.985 -18.719 -6.555 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.594 -17.431 -7.719 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.823 -17.445 -6.115 1.00 0.00 H new ATOM 522 N PHE A 35 -5.288 -14.785 -8.500 1.00 0.00 N ATOM 523 CA PHE A 35 -5.128 -14.482 -9.918 1.00 0.00 C ATOM 524 C PHE A 35 -4.372 -13.171 -10.112 1.00 0.00 C ATOM 525 O PHE A 35 -3.789 -12.929 -11.168 1.00 0.00 O ATOM 526 CB PHE A 35 -6.495 -14.402 -10.602 1.00 0.00 C ATOM 527 CG PHE A 35 -7.039 -15.741 -11.013 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.298 -16.584 -11.824 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.291 -16.154 -10.587 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.796 -17.816 -12.204 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.794 -17.386 -10.964 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.045 -18.217 -11.774 1.00 0.00 C ATOM 0 H PHE A 35 -6.256 -14.804 -8.180 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.549 -15.286 -10.373 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.203 -13.923 -9.926 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.415 -13.765 -11.483 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.320 -16.275 -12.163 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.880 -15.507 -9.954 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.208 -18.465 -12.837 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.771 -17.698 -10.625 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.436 -19.179 -12.071 1.00 0.00 H new ATOM 542 N ALA A 36 -4.388 -12.328 -9.085 1.00 0.00 N ATOM 543 CA ALA A 36 -3.703 -11.042 -9.141 1.00 0.00 C ATOM 544 C ALA A 36 -2.291 -11.147 -8.578 1.00 0.00 C ATOM 545 O ALA A 36 -1.328 -10.705 -9.204 1.00 0.00 O ATOM 546 CB ALA A 36 -4.499 -9.988 -8.385 1.00 0.00 C ATOM 0 H ALA A 36 -4.868 -12.512 -8.204 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.627 -10.743 -10.187 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.977 -9.033 -8.435 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.486 -9.885 -8.835 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.605 -10.290 -7.343 1.00 0.00 H new ATOM 552 N ARG A 37 -2.175 -11.735 -7.391 1.00 0.00 N ATOM 553 CA ARG A 37 -0.878 -11.896 -6.743 1.00 0.00 C ATOM 554 C ARG A 37 0.067 -12.717 -7.615 1.00 0.00 C ATOM 555 O ARG A 37 1.269 -12.456 -7.658 1.00 0.00 O ATOM 556 CB ARG A 37 -1.047 -12.570 -5.380 1.00 0.00 C ATOM 557 CG ARG A 37 -1.434 -11.608 -4.269 1.00 0.00 C ATOM 558 CD ARG A 37 -0.924 -12.084 -2.917 1.00 0.00 C ATOM 559 NE ARG A 37 -1.519 -13.358 -2.524 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.798 -13.502 -2.195 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.612 -12.456 -2.212 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.264 -14.695 -1.849 1.00 0.00 N ATOM 0 H ARG A 37 -2.962 -12.107 -6.859 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.445 -10.906 -6.601 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.809 -13.345 -5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.114 -13.066 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.029 -10.619 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.519 -11.507 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.160 -12.187 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.147 -11.332 -2.160 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.920 -14.183 -2.501 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.257 -11.538 -2.478 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.594 -12.569 -1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.640 -15.502 -1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.246 -14.805 -1.596 1.00 0.00 H new ATOM 576 N GLU A 38 -0.484 -13.709 -8.307 1.00 0.00 N ATOM 577 CA GLU A 38 0.312 -14.567 -9.175 1.00 0.00 C ATOM 578 C GLU A 38 0.852 -13.784 -10.368 1.00 0.00 C ATOM 579 O GLU A 38 2.057 -13.775 -10.623 1.00 0.00 O ATOM 580 CB GLU A 38 -0.526 -15.751 -9.667 1.00 0.00 C ATOM 581 CG GLU A 38 -0.644 -16.875 -8.652 1.00 0.00 C ATOM 582 CD GLU A 38 -1.069 -18.187 -9.282 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.161 -18.228 -9.888 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.310 -19.172 -9.170 1.00 0.00 O ATOM 0 H GLU A 38 -1.478 -13.938 -8.283 1.00 0.00 H new ATOM 0 HA GLU A 38 1.156 -14.942 -8.596 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.525 -15.397 -9.923 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.083 -16.144 -10.582 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.315 -17.010 -8.152 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.366 -16.593 -7.886 1.00 0.00 H new ATOM 591 N ARG A 39 -0.047 -13.128 -11.094 1.00 0.00 N ATOM 592 CA ARG A 39 0.340 -12.343 -12.260 1.00 0.00 C ATOM 593 C ARG A 39 1.377 -11.289 -11.886 1.00 0.00 C ATOM 594 O ARG A 39 2.355 -11.081 -12.608 1.00 0.00 O ATOM 595 CB ARG A 39 -0.887 -11.669 -12.876 1.00 0.00 C ATOM 596 CG ARG A 39 -1.593 -12.523 -13.917 1.00 0.00 C ATOM 597 CD ARG A 39 -1.003 -12.314 -15.303 1.00 0.00 C ATOM 598 NE ARG A 39 -1.481 -11.079 -15.921 1.00 0.00 N ATOM 599 CZ ARG A 39 -1.176 -10.713 -17.161 1.00 0.00 C ATOM 600 NH1 ARG A 39 -0.399 -11.482 -17.911 1.00 0.00 N ATOM 601 NH2 ARG A 39 -1.650 -9.575 -17.653 1.00 0.00 N ATOM 0 H ARG A 39 -1.048 -13.124 -10.896 1.00 0.00 H new ATOM 0 HA ARG A 39 0.782 -13.019 -12.992 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.592 -11.422 -12.082 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.582 -10.729 -13.336 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.513 -13.575 -13.641 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.655 -12.277 -13.932 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.084 -12.287 -15.234 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.261 -13.161 -15.939 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.081 -10.465 -15.371 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.034 -12.357 -17.536 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.167 -11.198 -18.863 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.249 -8.981 -17.079 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.416 -9.294 -18.605 1.00 0.00 H new ATOM 615 N LEU A 40 1.160 -10.625 -10.757 1.00 0.00 N ATOM 616 CA LEU A 40 2.077 -9.592 -10.287 1.00 0.00 C ATOM 617 C LEU A 40 3.401 -10.202 -9.839 1.00 0.00 C ATOM 618 O LEU A 40 4.465 -9.621 -10.048 1.00 0.00 O ATOM 619 CB LEU A 40 1.447 -8.810 -9.133 1.00 0.00 C ATOM 620 CG LEU A 40 1.922 -7.367 -8.963 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.064 -6.421 -9.786 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.900 -6.968 -7.494 1.00 0.00 C ATOM 0 H LEU A 40 0.356 -10.783 -10.149 1.00 0.00 H new ATOM 0 HA LEU A 40 2.273 -8.911 -11.115 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.366 -8.802 -9.273 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.644 -9.348 -8.206 1.00 0.00 H new ATOM 0 HG LEU A 40 2.949 -7.299 -9.323 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.418 -5.399 -9.652 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.131 -6.693 -10.840 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.027 -6.492 -9.458 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.241 -5.938 -7.392 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.884 -7.054 -7.109 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.559 -7.626 -6.928 1.00 0.00 H new ATOM 634 N ALA A 41 3.327 -11.378 -9.224 1.00 0.00 N ATOM 635 CA ALA A 41 4.521 -12.069 -8.751 1.00 0.00 C ATOM 636 C ALA A 41 5.608 -12.082 -9.821 1.00 0.00 C ATOM 637 O ALA A 41 6.794 -11.965 -9.514 1.00 0.00 O ATOM 638 CB ALA A 41 4.175 -13.489 -8.329 1.00 0.00 C ATOM 0 H ALA A 41 2.453 -11.872 -9.042 1.00 0.00 H new ATOM 0 HA ALA A 41 4.906 -11.528 -7.887 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.075 -13.994 -7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.438 -13.461 -7.526 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.763 -14.031 -9.180 1.00 0.00 H new ATOM 644 N ALA A 42 5.195 -12.226 -11.075 1.00 0.00 N ATOM 645 CA ALA A 42 6.134 -12.253 -12.190 1.00 0.00 C ATOM 646 C ALA A 42 6.340 -10.857 -12.768 1.00 0.00 C ATOM 647 O ALA A 42 7.301 -10.612 -13.497 1.00 0.00 O ATOM 648 CB ALA A 42 5.645 -13.206 -13.269 1.00 0.00 C ATOM 0 H ALA A 42 4.216 -12.326 -11.345 1.00 0.00 H new ATOM 0 HA ALA A 42 7.094 -12.608 -11.816 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.356 -13.216 -14.095 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.556 -14.210 -12.855 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.672 -12.876 -13.632 1.00 0.00 H new ATOM 654 N LYS A 43 5.431 -9.945 -12.439 1.00 0.00 N ATOM 655 CA LYS A 43 5.512 -8.573 -12.926 1.00 0.00 C ATOM 656 C LYS A 43 6.617 -7.806 -12.206 1.00 0.00 C ATOM 657 O LYS A 43 7.200 -6.874 -12.760 1.00 0.00 O ATOM 658 CB LYS A 43 4.172 -7.861 -12.732 1.00 0.00 C ATOM 659 CG LYS A 43 4.163 -6.432 -13.245 1.00 0.00 C ATOM 660 CD LYS A 43 2.769 -6.004 -13.677 1.00 0.00 C ATOM 661 CE LYS A 43 2.637 -4.488 -13.707 1.00 0.00 C ATOM 662 NZ LYS A 43 3.143 -3.913 -14.983 1.00 0.00 N ATOM 0 H LYS A 43 4.629 -10.132 -11.837 1.00 0.00 H new ATOM 0 HA LYS A 43 5.748 -8.604 -13.990 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.392 -8.426 -13.243 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.921 -7.859 -11.671 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.525 -5.762 -12.465 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.850 -6.342 -14.087 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.553 -6.409 -14.666 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.030 -6.421 -12.993 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.591 -4.212 -13.574 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.189 -4.059 -12.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.036 -2.879 -14.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.148 -4.155 -15.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.599 -4.303 -15.779 1.00 0.00 H new ATOM 676 N ILE A 44 6.899 -8.204 -10.970 1.00 0.00 N ATOM 677 CA ILE A 44 7.934 -7.555 -10.177 1.00 0.00 C ATOM 678 C ILE A 44 8.965 -8.566 -9.685 1.00 0.00 C ATOM 679 O ILE A 44 9.914 -8.211 -8.986 1.00 0.00 O ATOM 680 CB ILE A 44 7.336 -6.816 -8.965 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.295 -7.695 -8.268 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.718 -5.497 -9.401 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.534 -6.979 -7.175 1.00 0.00 C ATOM 0 H ILE A 44 6.425 -8.973 -10.497 1.00 0.00 H new ATOM 0 HA ILE A 44 8.422 -6.830 -10.829 1.00 0.00 H new ATOM 0 HB ILE A 44 8.136 -6.602 -8.257 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.587 -8.064 -9.010 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.793 -8.566 -7.842 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.300 -4.987 -8.533 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.484 -4.869 -9.857 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.927 -5.688 -10.126 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.814 -7.663 -6.725 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.232 -6.634 -6.412 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.007 -6.124 -7.599 1.00 0.00 H new ATOM 695 N ASP A 45 8.772 -9.827 -10.055 1.00 0.00 N ATOM 696 CA ASP A 45 9.686 -10.891 -9.653 1.00 0.00 C ATOM 697 C ASP A 45 9.670 -11.077 -8.139 1.00 0.00 C ATOM 698 O ASP A 45 10.720 -11.107 -7.496 1.00 0.00 O ATOM 699 CB ASP A 45 11.106 -10.577 -10.126 1.00 0.00 C ATOM 700 CG ASP A 45 11.926 -11.830 -10.362 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.446 -12.728 -11.086 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.049 -11.912 -9.825 1.00 0.00 O ATOM 0 H ASP A 45 7.991 -10.138 -10.633 1.00 0.00 H new ATOM 0 HA ASP A 45 9.353 -11.819 -10.118 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.059 -9.997 -11.048 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.604 -9.954 -9.383 1.00 0.00 H new ATOM 707 N LEU A 46 8.472 -11.201 -7.576 1.00 0.00 N ATOM 708 CA LEU A 46 8.320 -11.384 -6.137 1.00 0.00 C ATOM 709 C LEU A 46 7.436 -12.589 -5.832 1.00 0.00 C ATOM 710 O LEU A 46 6.529 -12.933 -6.591 1.00 0.00 O ATOM 711 CB LEU A 46 7.723 -10.125 -5.504 1.00 0.00 C ATOM 712 CG LEU A 46 8.716 -9.021 -5.139 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.983 -7.727 -4.822 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.581 -9.449 -3.962 1.00 0.00 C ATOM 0 H LEU A 46 7.593 -11.178 -8.094 1.00 0.00 H new ATOM 0 HA LEU A 46 9.307 -11.564 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.987 -9.711 -6.193 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.186 -10.416 -4.601 1.00 0.00 H new ATOM 0 HG LEU A 46 9.366 -8.845 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.706 -6.953 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.408 -7.412 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.308 -7.888 -3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.282 -8.651 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.947 -9.653 -3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.135 -10.350 -4.226 1.00 0.00 H new ATOM 726 N PRO A 47 7.703 -13.245 -4.693 1.00 0.00 N ATOM 727 CA PRO A 47 6.941 -14.421 -4.261 1.00 0.00 C ATOM 728 C PRO A 47 5.520 -14.066 -3.838 1.00 0.00 C ATOM 729 O PRO A 47 5.295 -13.062 -3.164 1.00 0.00 O ATOM 730 CB PRO A 47 7.741 -14.940 -3.064 1.00 0.00 C ATOM 731 CG PRO A 47 8.462 -13.746 -2.542 1.00 0.00 C ATOM 732 CD PRO A 47 8.769 -12.892 -3.740 1.00 0.00 C ATOM 0 HA PRO A 47 6.825 -15.150 -5.063 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.085 -15.369 -2.306 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.438 -15.723 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.849 -13.203 -1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.377 -14.037 -2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.751 -11.831 -3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.758 -13.108 -4.145 1.00 0.00 H new ATOM 740 N GLU A 48 4.563 -14.899 -4.237 1.00 0.00 N ATOM 741 CA GLU A 48 3.163 -14.671 -3.900 1.00 0.00 C ATOM 742 C GLU A 48 2.999 -14.418 -2.404 1.00 0.00 C ATOM 743 O GLU A 48 1.983 -13.880 -1.963 1.00 0.00 O ATOM 744 CB GLU A 48 2.312 -15.872 -4.322 1.00 0.00 C ATOM 745 CG GLU A 48 0.885 -15.506 -4.691 1.00 0.00 C ATOM 746 CD GLU A 48 -0.059 -16.690 -4.617 1.00 0.00 C ATOM 747 OE1 GLU A 48 -0.097 -17.479 -5.585 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.759 -16.829 -3.592 1.00 0.00 O ATOM 0 H GLU A 48 4.732 -15.737 -4.793 1.00 0.00 H new ATOM 0 HA GLU A 48 2.824 -13.787 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.785 -16.360 -5.174 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.294 -16.597 -3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.531 -14.721 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.869 -15.096 -5.701 1.00 0.00 H new ATOM 755 N ALA A 49 4.004 -14.811 -1.629 1.00 0.00 N ATOM 756 CA ALA A 49 3.973 -14.626 -0.184 1.00 0.00 C ATOM 757 C ALA A 49 4.340 -13.195 0.194 1.00 0.00 C ATOM 758 O ALA A 49 3.781 -12.628 1.133 1.00 0.00 O ATOM 759 CB ALA A 49 4.912 -15.611 0.495 1.00 0.00 C ATOM 0 H ALA A 49 4.851 -15.260 -1.978 1.00 0.00 H new ATOM 0 HA ALA A 49 2.956 -14.815 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.878 -15.461 1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.603 -16.629 0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.929 -15.449 0.138 1.00 0.00 H new ATOM 765 N ARG A 50 5.284 -12.618 -0.541 1.00 0.00 N ATOM 766 CA ARG A 50 5.728 -11.253 -0.282 1.00 0.00 C ATOM 767 C ARG A 50 4.604 -10.256 -0.547 1.00 0.00 C ATOM 768 O ARG A 50 4.297 -9.414 0.296 1.00 0.00 O ATOM 769 CB ARG A 50 6.941 -10.915 -1.150 1.00 0.00 C ATOM 770 CG ARG A 50 8.272 -11.245 -0.495 1.00 0.00 C ATOM 771 CD ARG A 50 8.784 -10.083 0.342 1.00 0.00 C ATOM 772 NE ARG A 50 9.927 -10.466 1.168 1.00 0.00 N ATOM 773 CZ ARG A 50 9.832 -11.249 2.235 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.653 -11.732 2.605 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.917 -11.553 2.936 1.00 0.00 N ATOM 0 H ARG A 50 5.757 -13.074 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 50 6.011 -11.183 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.865 -11.458 -2.092 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.919 -9.852 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.160 -12.127 0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.005 -11.493 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.070 -9.261 -0.315 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.981 -9.715 0.981 1.00 0.00 H new ATOM 0 HE ARG A 50 10.848 -10.112 0.910 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.816 -11.502 2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.583 -12.334 3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.826 -11.185 2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.842 -12.155 3.756 1.00 0.00 H new ATOM 789 N ILE A 51 3.995 -10.358 -1.724 1.00 0.00 N ATOM 790 CA ILE A 51 2.905 -9.466 -2.100 1.00 0.00 C ATOM 791 C ILE A 51 1.896 -9.324 -0.967 1.00 0.00 C ATOM 792 O ILE A 51 1.534 -8.214 -0.581 1.00 0.00 O ATOM 793 CB ILE A 51 2.179 -9.965 -3.362 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.120 -9.932 -4.567 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.939 -9.125 -3.627 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.684 -10.834 -5.700 1.00 0.00 C ATOM 0 H ILE A 51 4.238 -11.049 -2.433 1.00 0.00 H new ATOM 0 HA ILE A 51 3.351 -8.494 -2.309 1.00 0.00 H new ATOM 0 HB ILE A 51 1.867 -10.996 -3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.190 -8.908 -4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.120 -10.224 -4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.437 -9.490 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.262 -9.197 -2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.229 -8.084 -3.772 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.398 -10.759 -6.520 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.641 -11.865 -5.349 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.698 -10.529 -6.049 1.00 0.00 H new ATOM 808 N GLN A 52 1.446 -10.458 -0.437 1.00 0.00 N ATOM 809 CA GLN A 52 0.479 -10.459 0.654 1.00 0.00 C ATOM 810 C GLN A 52 0.918 -9.523 1.774 1.00 0.00 C ATOM 811 O GLN A 52 0.126 -8.730 2.282 1.00 0.00 O ATOM 812 CB GLN A 52 0.296 -11.876 1.199 1.00 0.00 C ATOM 813 CG GLN A 52 0.435 -12.959 0.141 1.00 0.00 C ATOM 814 CD GLN A 52 -0.406 -14.184 0.444 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.635 -14.137 0.380 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.253 -15.287 0.775 1.00 0.00 N ATOM 0 H GLN A 52 1.736 -11.386 -0.745 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.473 -10.102 0.261 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.031 -12.051 1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.689 -11.954 1.660 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.144 -12.554 -0.828 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.482 -13.252 0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.272 -15.279 0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.260 -16.142 0.989 1.00 0.00 H new ATOM 825 N VAL A 53 2.188 -9.620 2.155 1.00 0.00 N ATOM 826 CA VAL A 53 2.734 -8.781 3.215 1.00 0.00 C ATOM 827 C VAL A 53 2.728 -7.312 2.811 1.00 0.00 C ATOM 828 O VAL A 53 2.081 -6.484 3.453 1.00 0.00 O ATOM 829 CB VAL A 53 4.174 -9.198 3.575 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.653 -8.450 4.810 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.255 -10.701 3.786 1.00 0.00 C ATOM 0 H VAL A 53 2.858 -10.271 1.745 1.00 0.00 H new ATOM 0 HA VAL A 53 2.095 -8.917 4.088 1.00 0.00 H new ATOM 0 HB VAL A 53 4.829 -8.935 2.744 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.671 -8.757 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.633 -7.378 4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.998 -8.679 5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.278 -10.978 4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.589 -10.991 4.599 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.956 -11.213 2.872 1.00 0.00 H new ATOM 841 N TRP A 54 3.453 -6.994 1.744 1.00 0.00 N ATOM 842 CA TRP A 54 3.530 -5.622 1.254 1.00 0.00 C ATOM 843 C TRP A 54 2.158 -4.956 1.281 1.00 0.00 C ATOM 844 O TRP A 54 2.021 -3.814 1.721 1.00 0.00 O ATOM 845 CB TRP A 54 4.094 -5.599 -0.168 1.00 0.00 C ATOM 846 CG TRP A 54 4.394 -4.216 -0.665 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.610 -3.595 -0.675 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.459 -3.285 -1.222 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.488 -2.333 -1.205 1.00 0.00 N ATOM 850 CE2 TRP A 54 4.179 -2.119 -1.549 1.00 0.00 C ATOM 851 CE3 TRP A 54 2.087 -3.323 -1.477 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.570 -1.003 -2.117 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.483 -2.214 -2.040 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.224 -1.068 -2.355 1.00 0.00 C ATOM 0 H TRP A 54 3.995 -7.667 1.202 1.00 0.00 H new ATOM 0 HA TRP A 54 4.196 -5.064 1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.006 -6.195 -0.199 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.381 -6.073 -0.842 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.532 -4.031 -0.319 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.249 -1.664 -1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.508 -4.203 -1.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.139 -0.118 -2.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.422 -2.232 -2.240 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.723 -0.218 -2.795 1.00 0.00 H new ATOM 865 N PHE A 55 1.146 -5.676 0.809 1.00 0.00 N ATOM 866 CA PHE A 55 -0.214 -5.153 0.779 1.00 0.00 C ATOM 867 C PHE A 55 -0.770 -5.001 2.192 1.00 0.00 C ATOM 868 O PHE A 55 -1.436 -4.014 2.505 1.00 0.00 O ATOM 869 CB PHE A 55 -1.119 -6.076 -0.039 1.00 0.00 C ATOM 870 CG PHE A 55 -1.158 -5.736 -1.502 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.070 -6.002 -2.317 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.282 -5.150 -2.062 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.102 -5.688 -3.663 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.320 -4.835 -3.407 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.229 -5.106 -4.209 1.00 0.00 C ATOM 0 H PHE A 55 1.242 -6.623 0.442 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.188 -4.170 0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.776 -7.104 0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.131 -6.030 0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.813 -6.460 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.139 -4.937 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.754 -5.898 -4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.202 -4.377 -3.830 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.257 -4.863 -5.261 1.00 0.00 H new ATOM 885 N SER A 56 -0.490 -5.984 3.041 1.00 0.00 N ATOM 886 CA SER A 56 -0.964 -5.962 4.420 1.00 0.00 C ATOM 887 C SER A 56 -0.558 -4.665 5.113 1.00 0.00 C ATOM 888 O SER A 56 -1.362 -4.041 5.804 1.00 0.00 O ATOM 889 CB SER A 56 -0.410 -7.161 5.192 1.00 0.00 C ATOM 890 OG SER A 56 -0.788 -7.109 6.556 1.00 0.00 O ATOM 0 H SER A 56 0.063 -6.806 2.798 1.00 0.00 H new ATOM 0 HA SER A 56 -2.052 -6.021 4.405 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.776 -8.085 4.745 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.677 -7.177 5.113 1.00 0.00 H new ATOM 0 HG SER A 56 -0.423 -7.887 7.027 1.00 0.00 H new ATOM 896 N ASN A 57 0.694 -4.266 4.921 1.00 0.00 N ATOM 897 CA ASN A 57 1.209 -3.043 5.529 1.00 0.00 C ATOM 898 C ASN A 57 0.485 -1.817 4.979 1.00 0.00 C ATOM 899 O ASN A 57 0.208 -0.866 5.710 1.00 0.00 O ATOM 900 CB ASN A 57 2.713 -2.918 5.278 1.00 0.00 C ATOM 901 CG ASN A 57 3.526 -3.842 6.164 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.674 -3.598 7.362 1.00 0.00 O ATOM 903 ND2 ASN A 57 4.057 -4.907 5.577 1.00 0.00 N ATOM 0 H ASN A 57 1.372 -4.771 4.350 1.00 0.00 H new ATOM 0 HA ASN A 57 1.031 -3.097 6.603 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.924 -3.143 4.233 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.023 -1.887 5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.615 -5.565 6.122 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.907 -5.068 4.581 1.00 0.00 H new ATOM 910 N ARG A 58 0.183 -1.847 3.684 1.00 0.00 N ATOM 911 CA ARG A 58 -0.507 -0.739 3.035 1.00 0.00 C ATOM 912 C ARG A 58 -1.865 -0.488 3.686 1.00 0.00 C ATOM 913 O ARG A 58 -2.153 0.621 4.135 1.00 0.00 O ATOM 914 CB ARG A 58 -0.689 -1.026 1.545 1.00 0.00 C ATOM 915 CG ARG A 58 0.490 -0.585 0.691 1.00 0.00 C ATOM 916 CD ARG A 58 0.485 0.918 0.467 1.00 0.00 C ATOM 917 NE ARG A 58 -0.504 1.319 -0.531 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.696 2.577 -0.910 1.00 0.00 C ATOM 919 NH1 ARG A 58 0.029 3.552 -0.379 1.00 0.00 N ATOM 920 NH2 ARG A 58 -1.616 2.863 -1.824 1.00 0.00 N ATOM 0 H ARG A 58 0.405 -2.626 3.065 1.00 0.00 H new ATOM 0 HA ARG A 58 0.104 0.156 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.847 -2.095 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.590 -0.522 1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.421 -0.878 1.175 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.456 -1.097 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.275 1.424 1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.476 1.240 0.146 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.078 0.593 -0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.737 3.337 0.323 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.121 4.517 -0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.176 2.116 -2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.763 3.830 -2.115 1.00 0.00 H new