USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0149) USER MOD Single : A 25 MET CE :methyl -168:sc= -0.0327 (180deg=-0.25) USER MOD Single : A 26 SER OG : rot 81:sc= 1.09 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 151:sc= 1.01 USER MOD Single : A 30 ASN : amide:sc= -0.471 X(o=-0.47,f=0) USER MOD Single : A 31 SER OG : rot 69:sc= 0.473 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0225 X(o=-0.022,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.750 3.849 -1.931 1.00 0.00 N ATOM 216 CA LYS A 17 -11.510 2.557 -2.556 1.00 0.00 C ATOM 217 C LYS A 17 -10.249 2.793 -3.381 1.00 0.00 C ATOM 218 O LYS A 17 -9.278 2.049 -3.280 1.00 0.00 O ATOM 219 CB LYS A 17 -12.698 2.064 -3.389 1.00 0.00 C ATOM 220 CG LYS A 17 -12.497 0.648 -3.949 1.00 0.00 C ATOM 221 CD LYS A 17 -12.271 -0.441 -2.887 1.00 0.00 C ATOM 222 CE LYS A 17 -13.323 -0.457 -1.769 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.694 -0.587 -2.294 1.00 0.00 N ATOM 0 HA LYS A 17 -11.384 1.756 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.597 2.080 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.866 2.754 -4.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.371 0.380 -4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.643 0.658 -4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.263 -1.415 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.286 -0.300 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.116 -1.284 -1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.245 0.461 -1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.365 -0.644 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.921 0.241 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.765 -1.450 -2.871 1.00 0.00 H new ATOM 237 N ALA A 18 -10.275 3.881 -4.160 1.00 0.00 N ATOM 238 CA ALA A 18 -9.163 4.396 -4.925 1.00 0.00 C ATOM 239 C ALA A 18 -8.106 4.893 -3.932 1.00 0.00 C ATOM 240 O ALA A 18 -6.914 4.722 -4.178 1.00 0.00 O ATOM 241 CB ALA A 18 -9.666 5.548 -5.804 1.00 0.00 C ATOM 0 H ALA A 18 -11.118 4.444 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.728 3.631 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.838 5.948 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.441 5.181 -6.477 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.078 6.335 -5.172 1.00 0.00 H new ATOM 247 N ARG A 19 -8.533 5.478 -2.797 1.00 0.00 N ATOM 248 CA ARG A 19 -7.610 5.947 -1.768 1.00 0.00 C ATOM 249 C ARG A 19 -6.965 4.765 -1.053 1.00 0.00 C ATOM 250 O ARG A 19 -5.767 4.764 -0.780 1.00 0.00 O ATOM 251 CB ARG A 19 -8.354 6.818 -0.749 1.00 0.00 C ATOM 252 CG ARG A 19 -7.371 7.788 -0.084 1.00 0.00 C ATOM 253 CD ARG A 19 -8.045 8.657 0.982 1.00 0.00 C ATOM 254 NE ARG A 19 -8.193 7.940 2.256 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.747 8.463 3.363 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.326 9.672 3.334 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.718 7.771 4.510 1.00 0.00 N ATOM 0 H ARG A 19 -9.517 5.634 -2.577 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.831 6.539 -2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.150 7.374 -1.244 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.826 6.189 0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.558 7.223 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.926 8.429 -0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.457 9.561 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.026 8.973 0.627 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.852 6.980 2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.349 10.206 2.465 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.743 10.058 4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.277 6.852 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.137 8.163 5.353 1.00 0.00 H new ATOM 271 N VAL A 20 -7.793 3.767 -0.741 1.00 0.00 N ATOM 272 CA VAL A 20 -7.387 2.549 -0.057 1.00 0.00 C ATOM 273 C VAL A 20 -6.388 1.796 -0.925 1.00 0.00 C ATOM 274 O VAL A 20 -5.380 1.300 -0.424 1.00 0.00 O ATOM 275 CB VAL A 20 -8.616 1.691 0.286 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.211 0.402 1.012 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.599 2.466 1.172 1.00 0.00 C ATOM 0 H VAL A 20 -8.788 3.789 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.900 2.797 0.886 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.098 1.437 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.102 -0.182 1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.548 -0.182 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.694 0.653 1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.459 1.836 1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.104 2.753 2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.934 3.361 0.647 1.00 0.00 H new ATOM 287 N LEU A 21 -6.655 1.747 -2.232 1.00 0.00 N ATOM 288 CA LEU A 21 -5.734 1.160 -3.177 1.00 0.00 C ATOM 289 C LEU A 21 -4.442 1.958 -3.157 1.00 0.00 C ATOM 290 O LEU A 21 -3.397 1.362 -2.963 1.00 0.00 O ATOM 291 CB LEU A 21 -6.331 1.134 -4.581 1.00 0.00 C ATOM 292 CG LEU A 21 -5.328 0.568 -5.602 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.131 -0.945 -5.440 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.882 0.871 -6.986 1.00 0.00 C ATOM 0 H LEU A 21 -7.510 2.112 -2.651 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.533 0.127 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.237 0.528 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.622 2.143 -4.874 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.352 1.029 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.415 -1.300 -6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.753 -1.158 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.084 -1.453 -5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.200 0.486 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.856 0.396 -7.100 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.988 1.949 -7.108 1.00 0.00 H new ATOM 306 N ALA A 22 -4.498 3.283 -3.344 1.00 0.00 N ATOM 307 CA ALA A 22 -3.314 4.135 -3.348 1.00 0.00 C ATOM 308 C ALA A 22 -2.438 3.898 -2.113 1.00 0.00 C ATOM 309 O ALA A 22 -1.216 3.869 -2.227 1.00 0.00 O ATOM 310 CB ALA A 22 -3.725 5.605 -3.463 1.00 0.00 C ATOM 0 H ALA A 22 -5.370 3.790 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.711 3.872 -4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.834 6.233 -3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.278 5.757 -4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.356 5.874 -2.616 1.00 0.00 H new ATOM 316 N GLU A 23 -3.062 3.687 -0.948 1.00 0.00 N ATOM 317 CA GLU A 23 -2.387 3.383 0.305 1.00 0.00 C ATOM 318 C GLU A 23 -1.660 2.048 0.207 1.00 0.00 C ATOM 319 O GLU A 23 -0.497 1.933 0.586 1.00 0.00 O ATOM 320 CB GLU A 23 -3.430 3.343 1.428 1.00 0.00 C ATOM 321 CG GLU A 23 -2.789 3.527 2.806 1.00 0.00 C ATOM 322 CD GLU A 23 -3.846 3.511 3.906 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.922 2.544 4.659 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.655 4.608 3.968 1.00 0.00 O ATOM 0 H GLU A 23 -4.077 3.726 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.646 4.153 0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.171 4.126 1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.960 2.391 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.063 2.733 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.243 4.470 2.834 1.00 0.00 H new ATOM 332 N ALA A 24 -2.363 1.039 -0.309 1.00 0.00 N ATOM 333 CA ALA A 24 -1.828 -0.306 -0.434 1.00 0.00 C ATOM 334 C ALA A 24 -0.722 -0.356 -1.483 1.00 0.00 C ATOM 335 O ALA A 24 0.261 -1.056 -1.299 1.00 0.00 O ATOM 336 CB ALA A 24 -2.945 -1.299 -0.760 1.00 0.00 C ATOM 0 H ALA A 24 -3.319 1.137 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.390 -0.592 0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.526 -2.301 -0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.687 -1.286 0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.419 -1.018 -1.701 1.00 0.00 H new ATOM 342 N MET A 25 -0.849 0.418 -2.559 1.00 0.00 N ATOM 343 CA MET A 25 0.155 0.560 -3.594 1.00 0.00 C ATOM 344 C MET A 25 1.302 1.473 -3.144 1.00 0.00 C ATOM 345 O MET A 25 2.249 1.678 -3.897 1.00 0.00 O ATOM 346 CB MET A 25 -0.536 1.101 -4.847 1.00 0.00 C ATOM 347 CG MET A 25 -1.601 0.149 -5.402 1.00 0.00 C ATOM 348 SD MET A 25 -1.027 -1.476 -5.973 1.00 0.00 S ATOM 349 CE MET A 25 0.169 -0.990 -7.242 1.00 0.00 C ATOM 0 H MET A 25 -1.683 0.979 -2.734 1.00 0.00 H new ATOM 0 HA MET A 25 0.606 -0.409 -3.809 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.999 2.060 -4.614 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.213 1.287 -5.616 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.352 -0.009 -4.628 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.100 0.645 -6.235 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.450 -1.863 -7.830 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.278 -0.241 -7.895 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.056 -0.573 -6.765 1.00 0.00 H new ATOM 359 N SER A 26 1.209 2.042 -1.937 1.00 0.00 N ATOM 360 CA SER A 26 2.272 2.819 -1.314 1.00 0.00 C ATOM 361 C SER A 26 2.941 1.948 -0.243 1.00 0.00 C ATOM 362 O SER A 26 4.065 2.243 0.150 1.00 0.00 O ATOM 363 CB SER A 26 1.740 4.127 -0.722 1.00 0.00 C ATOM 364 OG SER A 26 1.291 4.980 -1.752 1.00 0.00 O ATOM 0 H SER A 26 0.372 1.970 -1.358 1.00 0.00 H new ATOM 0 HA SER A 26 3.007 3.102 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.923 3.917 -0.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.524 4.620 -0.147 1.00 0.00 H new ATOM 0 HG SER A 26 0.394 4.706 -2.036 1.00 0.00 H new ATOM 370 N GLN A 27 2.263 0.883 0.216 1.00 0.00 N ATOM 371 CA GLN A 27 2.714 -0.031 1.260 1.00 0.00 C ATOM 372 C GLN A 27 3.364 -1.302 0.695 1.00 0.00 C ATOM 373 O GLN A 27 4.427 -1.706 1.158 1.00 0.00 O ATOM 374 CB GLN A 27 1.489 -0.411 2.108 1.00 0.00 C ATOM 375 CG GLN A 27 1.894 -1.044 3.443 1.00 0.00 C ATOM 376 CD GLN A 27 0.667 -1.448 4.257 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.400 -2.633 4.436 1.00 0.00 O ATOM 378 NE2 GLN A 27 -0.086 -0.462 4.750 1.00 0.00 N ATOM 0 H GLN A 27 1.346 0.631 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 27 3.477 0.471 1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.887 0.478 2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.863 -1.108 1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.516 -1.920 3.259 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.497 -0.339 4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.171 0.510 4.578 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.918 -0.681 5.298 1.00 0.00 H new ATOM 387 N VAL A 28 2.702 -1.962 -0.261 1.00 0.00 N ATOM 388 CA VAL A 28 3.099 -3.239 -0.842 1.00 0.00 C ATOM 389 C VAL A 28 4.384 -3.017 -1.618 1.00 0.00 C ATOM 390 O VAL A 28 5.372 -3.728 -1.460 1.00 0.00 O ATOM 391 CB VAL A 28 1.970 -3.743 -1.757 1.00 0.00 C ATOM 392 CG1 VAL A 28 2.398 -4.969 -2.576 1.00 0.00 C ATOM 393 CG2 VAL A 28 0.737 -4.119 -0.928 1.00 0.00 C ATOM 0 H VAL A 28 1.838 -1.601 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 28 3.272 -3.993 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 28 1.733 -2.929 -2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.570 -5.291 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.252 -4.709 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.676 -5.779 -1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.053 -4.474 -1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.000 -4.907 -0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.386 -3.244 -0.381 1.00 0.00 H new ATOM 403 N THR A 29 4.346 -1.984 -2.450 1.00 0.00 N ATOM 404 CA THR A 29 5.405 -1.455 -3.235 1.00 0.00 C ATOM 405 C THR A 29 6.611 -1.078 -2.368 1.00 0.00 C ATOM 406 O THR A 29 7.744 -1.242 -2.807 1.00 0.00 O ATOM 407 CB THR A 29 4.700 -0.280 -3.912 1.00 0.00 C ATOM 408 OG1 THR A 29 3.459 -0.716 -4.447 1.00 0.00 O ATOM 409 CG2 THR A 29 5.497 0.240 -5.063 1.00 0.00 C ATOM 0 H THR A 29 3.482 -1.461 -2.590 1.00 0.00 H new ATOM 0 HA THR A 29 5.853 -2.140 -3.955 1.00 0.00 H new ATOM 0 HB THR A 29 4.571 0.498 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.826 0.032 -4.456 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.969 1.075 -5.523 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.471 0.578 -4.708 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.634 -0.553 -5.799 1.00 0.00 H new ATOM 417 N ASN A 30 6.374 -0.628 -1.127 1.00 0.00 N ATOM 418 CA ASN A 30 7.425 -0.338 -0.153 1.00 0.00 C ATOM 419 C ASN A 30 8.019 -1.629 0.395 1.00 0.00 C ATOM 420 O ASN A 30 9.230 -1.747 0.550 1.00 0.00 O ATOM 421 CB ASN A 30 6.884 0.496 1.009 1.00 0.00 C ATOM 422 CG ASN A 30 7.967 1.345 1.678 1.00 0.00 C ATOM 423 OD1 ASN A 30 7.860 2.568 1.715 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.012 0.709 2.212 1.00 0.00 N ATOM 0 H ASN A 30 5.434 -0.455 -0.772 1.00 0.00 H new ATOM 0 HA ASN A 30 8.200 0.230 -0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.090 1.148 0.645 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.438 -0.167 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.753 1.240 2.669 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.069 -0.308 2.163 1.00 0.00 H new ATOM 431 N SER A 31 7.153 -2.595 0.703 1.00 0.00 N ATOM 432 CA SER A 31 7.567 -3.910 1.174 1.00 0.00 C ATOM 433 C SER A 31 8.456 -4.571 0.121 1.00 0.00 C ATOM 434 O SER A 31 9.404 -5.265 0.472 1.00 0.00 O ATOM 435 CB SER A 31 6.350 -4.774 1.523 1.00 0.00 C ATOM 436 OG SER A 31 5.566 -4.130 2.504 1.00 0.00 O ATOM 0 H SER A 31 6.142 -2.483 0.631 1.00 0.00 H new ATOM 0 HA SER A 31 8.147 -3.801 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.753 -4.954 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.677 -5.747 1.889 1.00 0.00 H new ATOM 0 HG SER A 31 5.138 -3.339 2.114 1.00 0.00 H new ATOM 442 N ALA A 32 8.168 -4.316 -1.161 1.00 0.00 N ATOM 443 CA ALA A 32 8.980 -4.774 -2.282 1.00 0.00 C ATOM 444 C ALA A 32 10.208 -3.881 -2.496 1.00 0.00 C ATOM 445 O ALA A 32 11.232 -4.365 -2.971 1.00 0.00 O ATOM 446 CB ALA A 32 8.130 -4.892 -3.539 1.00 0.00 C ATOM 0 H ALA A 32 7.351 -3.777 -1.447 1.00 0.00 H new ATOM 0 HA ALA A 32 9.361 -5.767 -2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.750 -5.235 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.325 -5.607 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.705 -3.919 -3.783 1.00 0.00 H new ATOM 452 N THR A 33 10.143 -2.590 -2.145 1.00 0.00 N ATOM 453 CA THR A 33 11.313 -1.718 -2.208 1.00 0.00 C ATOM 454 C THR A 33 12.333 -2.213 -1.194 1.00 0.00 C ATOM 455 O THR A 33 13.531 -2.125 -1.434 1.00 0.00 O ATOM 456 CB THR A 33 10.942 -0.237 -1.989 1.00 0.00 C ATOM 457 OG1 THR A 33 11.471 0.537 -3.045 1.00 0.00 O ATOM 458 CG2 THR A 33 11.412 0.385 -0.661 1.00 0.00 C ATOM 0 H THR A 33 9.293 -2.132 -1.816 1.00 0.00 H new ATOM 0 HA THR A 33 11.748 -1.762 -3.206 1.00 0.00 H new ATOM 0 HB THR A 33 9.853 -0.227 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.236 1.479 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.096 1.427 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.974 -0.164 0.173 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.499 0.332 -0.599 1.00 0.00 H new ATOM 466 N ILE A 34 11.864 -2.755 -0.066 1.00 0.00 N ATOM 467 CA ILE A 34 12.757 -3.359 0.896 1.00 0.00 C ATOM 468 C ILE A 34 13.459 -4.528 0.226 1.00 0.00 C ATOM 469 O ILE A 34 14.624 -4.734 0.513 1.00 0.00 O ATOM 470 CB ILE A 34 12.030 -3.766 2.186 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.887 -2.507 3.051 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.800 -4.866 2.936 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.129 -2.789 4.344 1.00 0.00 C ATOM 0 H ILE A 34 10.877 -2.782 0.192 1.00 0.00 H new ATOM 0 HA ILE A 34 13.502 -2.629 1.212 1.00 0.00 H new ATOM 0 HB ILE A 34 11.049 -4.179 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.876 -2.115 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.365 -1.735 2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.260 -5.133 3.845 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.893 -5.745 2.298 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.793 -4.501 3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.050 -1.871 4.927 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.130 -3.156 4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.664 -3.542 4.923 1.00 0.00 H new ATOM 485 N MET A 35 12.791 -5.277 -0.657 1.00 0.00 N ATOM 486 CA MET A 35 13.404 -6.418 -1.329 1.00 0.00 C ATOM 487 C MET A 35 14.521 -5.943 -2.252 1.00 0.00 C ATOM 488 O MET A 35 15.596 -6.539 -2.278 1.00 0.00 O ATOM 489 CB MET A 35 12.375 -7.226 -2.114 1.00 0.00 C ATOM 490 CG MET A 35 11.233 -7.665 -1.209 1.00 0.00 C ATOM 491 SD MET A 35 11.658 -8.814 0.128 1.00 0.00 S ATOM 492 CE MET A 35 10.040 -8.950 0.928 1.00 0.00 C ATOM 0 H MET A 35 11.820 -5.109 -0.921 1.00 0.00 H new ATOM 0 HA MET A 35 13.824 -7.072 -0.565 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.984 -6.626 -2.936 1.00 0.00 H new ATOM 0 HB3 MET A 35 12.852 -8.101 -2.556 1.00 0.00 H new ATOM 0 HG2 MET A 35 10.787 -6.775 -0.765 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.466 -8.130 -1.828 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.112 -9.624 1.781 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.719 -7.966 1.269 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.314 -9.342 0.216 1.00 0.00 H new ATOM 502 N MET A 36 14.262 -4.859 -2.995 1.00 0.00 N ATOM 503 CA MET A 36 15.210 -4.301 -3.949 1.00 0.00 C ATOM 504 C MET A 36 16.432 -3.728 -3.216 1.00 0.00 C ATOM 505 O MET A 36 17.551 -3.769 -3.722 1.00 0.00 O ATOM 506 CB MET A 36 14.460 -3.301 -4.850 1.00 0.00 C ATOM 507 CG MET A 36 14.602 -1.822 -4.485 1.00 0.00 C ATOM 508 SD MET A 36 16.007 -0.967 -5.246 1.00 0.00 S ATOM 509 CE MET A 36 15.831 0.651 -4.453 1.00 0.00 C ATOM 0 H MET A 36 13.381 -4.347 -2.946 1.00 0.00 H new ATOM 0 HA MET A 36 15.621 -5.068 -4.606 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.808 -3.436 -5.874 1.00 0.00 H new ATOM 0 HB3 MET A 36 13.400 -3.557 -4.837 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.686 -1.305 -4.770 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.691 -1.739 -3.402 1.00 0.00 H new ATOM 0 HE1 MET A 36 16.619 1.316 -4.805 1.00 0.00 H new ATOM 0 HE2 MET A 36 14.859 1.075 -4.704 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.909 0.537 -3.372 1.00 0.00 H new ATOM 519 N GLN A 37 16.194 -3.219 -2.003 1.00 0.00 N ATOM 520 CA GLN A 37 17.141 -2.613 -1.096 1.00 0.00 C ATOM 521 C GLN A 37 17.887 -3.656 -0.270 1.00 0.00 C ATOM 522 O GLN A 37 19.024 -3.410 0.122 1.00 0.00 O ATOM 523 CB GLN A 37 16.300 -1.684 -0.210 1.00 0.00 C ATOM 524 CG GLN A 37 17.088 -1.117 0.954 1.00 0.00 C ATOM 525 CD GLN A 37 16.339 0.001 1.673 1.00 0.00 C ATOM 526 OE1 GLN A 37 16.813 1.133 1.728 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.169 -0.312 2.234 1.00 0.00 N ATOM 0 H GLN A 37 15.253 -3.227 -1.610 1.00 0.00 H new ATOM 0 HA GLN A 37 17.920 -2.070 -1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.912 -0.864 -0.815 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.439 -2.233 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.311 -1.915 1.662 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.043 -0.737 0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.809 -1.264 2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.635 0.401 2.731 1.00 0.00 H new