USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 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+ 174:sc= 0 (180deg=-0.0401) USER MOD Single : A 25 MET CE :methyl 178:sc= 0 (180deg=-0.00533) USER MOD Single : A 26 SER OG : rot 3:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 0.213 X(o=0.21,f=-0.051) USER MOD Single : A 29 THR OG1 : rot 179:sc= 0.968 USER MOD Single : A 30 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -171:sc=-0.00204 (180deg=-0.11) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -10.637 4.821 -0.054 1.00 0.00 N ATOM 216 CA LYS A 17 -9.763 4.160 -1.010 1.00 0.00 C ATOM 217 C LYS A 17 -8.418 4.897 -1.066 1.00 0.00 C ATOM 218 O LYS A 17 -7.381 4.284 -1.313 1.00 0.00 O ATOM 219 CB LYS A 17 -10.454 4.083 -2.379 1.00 0.00 C ATOM 220 CG LYS A 17 -9.596 3.474 -3.498 1.00 0.00 C ATOM 221 CD LYS A 17 -9.199 2.019 -3.216 1.00 0.00 C ATOM 222 CE LYS A 17 -8.400 1.412 -4.375 1.00 0.00 C ATOM 223 NZ LYS A 17 -7.089 2.066 -4.548 1.00 0.00 N ATOM 0 HA LYS A 17 -9.561 3.136 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.366 3.494 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.754 5.088 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.146 3.520 -4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.695 4.074 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.605 1.975 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.096 1.425 -3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.252 0.347 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.974 1.502 -5.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.542 1.560 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.230 3.052 -4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.570 2.047 -3.647 1.00 0.00 H new ATOM 237 N ALA A 18 -8.435 6.209 -0.802 1.00 0.00 N ATOM 238 CA ALA A 18 -7.230 7.009 -0.703 1.00 0.00 C ATOM 239 C ALA A 18 -6.486 6.644 0.584 1.00 0.00 C ATOM 240 O ALA A 18 -5.264 6.512 0.554 1.00 0.00 O ATOM 241 CB ALA A 18 -7.576 8.499 -0.759 1.00 0.00 C ATOM 0 H ALA A 18 -9.294 6.739 -0.652 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.574 6.799 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.662 9.088 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.074 8.722 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.239 8.750 0.069 1.00 0.00 H new ATOM 247 N ARG A 19 -7.204 6.447 1.704 1.00 0.00 N ATOM 248 CA ARG A 19 -6.564 6.099 2.969 1.00 0.00 C ATOM 249 C ARG A 19 -5.968 4.689 2.921 1.00 0.00 C ATOM 250 O ARG A 19 -4.874 4.451 3.426 1.00 0.00 O ATOM 251 CB ARG A 19 -7.580 6.224 4.116 1.00 0.00 C ATOM 252 CG ARG A 19 -7.014 5.853 5.496 1.00 0.00 C ATOM 253 CD ARG A 19 -5.766 6.655 5.882 1.00 0.00 C ATOM 254 NE ARG A 19 -5.315 6.306 7.235 1.00 0.00 N ATOM 255 CZ ARG A 19 -4.131 6.657 7.767 1.00 0.00 C ATOM 256 NH1 ARG A 19 -3.254 7.392 7.069 1.00 0.00 N ATOM 257 NH2 ARG A 19 -3.825 6.267 9.012 1.00 0.00 N ATOM 0 H ARG A 19 -8.220 6.524 1.751 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.743 6.794 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.950 7.249 4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.435 5.583 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.785 6.011 6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.771 4.791 5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.967 6.459 5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.985 7.722 5.831 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.948 5.756 7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.481 7.693 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.360 7.651 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.488 5.708 9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.929 6.529 9.423 1.00 0.00 H new ATOM 271 N VAL A 20 -6.713 3.755 2.328 1.00 0.00 N ATOM 272 CA VAL A 20 -6.400 2.340 2.262 1.00 0.00 C ATOM 273 C VAL A 20 -5.210 2.132 1.333 1.00 0.00 C ATOM 274 O VAL A 20 -4.345 1.306 1.619 1.00 0.00 O ATOM 275 CB VAL A 20 -7.671 1.532 1.902 1.00 0.00 C ATOM 276 CG1 VAL A 20 -7.860 1.246 0.417 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.709 0.213 2.681 1.00 0.00 C ATOM 0 H VAL A 20 -7.591 3.983 1.861 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.089 1.954 3.232 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.499 2.181 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.777 0.676 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.926 2.187 -0.129 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.012 0.670 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.609 -0.341 2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.830 -0.382 2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.715 0.422 3.751 1.00 0.00 H new ATOM 287 N LEU A 21 -5.146 2.912 0.246 1.00 0.00 N ATOM 288 CA LEU A 21 -4.001 2.895 -0.637 1.00 0.00 C ATOM 289 C LEU A 21 -2.829 3.437 0.163 1.00 0.00 C ATOM 290 O LEU A 21 -1.834 2.738 0.274 1.00 0.00 O ATOM 291 CB LEU A 21 -4.239 3.767 -1.871 1.00 0.00 C ATOM 292 CG LEU A 21 -2.973 3.884 -2.743 1.00 0.00 C ATOM 293 CD1 LEU A 21 -2.789 2.651 -3.632 1.00 0.00 C ATOM 294 CD2 LEU A 21 -3.102 5.149 -3.584 1.00 0.00 C ATOM 0 H LEU A 21 -5.882 3.560 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.811 1.883 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.050 3.344 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.557 4.761 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.090 3.942 -2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.887 2.767 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.697 1.763 -3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.652 2.544 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.219 5.259 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.989 5.079 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.190 6.015 -2.928 1.00 0.00 H new ATOM 306 N ALA A 22 -2.950 4.659 0.708 1.00 0.00 N ATOM 307 CA ALA A 22 -1.896 5.339 1.455 1.00 0.00 C ATOM 308 C ALA A 22 -1.248 4.424 2.495 1.00 0.00 C ATOM 309 O ALA A 22 -0.028 4.420 2.638 1.00 0.00 O ATOM 310 CB ALA A 22 -2.444 6.610 2.109 1.00 0.00 C ATOM 0 H ALA A 22 -3.806 5.208 0.636 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.116 5.617 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.647 7.107 2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.824 7.281 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.252 6.348 2.792 1.00 0.00 H new ATOM 316 N GLU A 23 -2.071 3.631 3.189 1.00 0.00 N ATOM 317 CA GLU A 23 -1.637 2.652 4.171 1.00 0.00 C ATOM 318 C GLU A 23 -0.788 1.565 3.523 1.00 0.00 C ATOM 319 O GLU A 23 0.228 1.136 4.064 1.00 0.00 O ATOM 320 CB GLU A 23 -2.882 2.025 4.810 1.00 0.00 C ATOM 321 CG GLU A 23 -2.589 1.361 6.160 1.00 0.00 C ATOM 322 CD GLU A 23 -2.127 2.369 7.209 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.992 2.284 7.671 1.00 0.00 O ATOM 324 OE2 GLU A 23 -3.035 3.322 7.567 1.00 0.00 O ATOM 0 H GLU A 23 -3.084 3.659 3.074 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.026 3.147 4.926 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.641 2.795 4.947 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.299 1.283 4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.486 0.854 6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.822 0.598 6.029 1.00 0.00 H new ATOM 332 N ALA A 24 -1.243 1.107 2.359 1.00 0.00 N ATOM 333 CA ALA A 24 -0.639 0.005 1.640 1.00 0.00 C ATOM 334 C ALA A 24 0.632 0.423 0.912 1.00 0.00 C ATOM 335 O ALA A 24 1.557 -0.377 0.831 1.00 0.00 O ATOM 336 CB ALA A 24 -1.651 -0.612 0.671 1.00 0.00 C ATOM 0 H ALA A 24 -2.056 1.503 1.887 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.349 -0.749 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.185 -1.440 0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.512 -0.980 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.978 0.143 -0.044 1.00 0.00 H new ATOM 342 N MET A 25 0.715 1.658 0.402 1.00 0.00 N ATOM 343 CA MET A 25 1.904 2.136 -0.278 1.00 0.00 C ATOM 344 C MET A 25 2.944 2.680 0.704 1.00 0.00 C ATOM 345 O MET A 25 3.905 3.337 0.308 1.00 0.00 O ATOM 346 CB MET A 25 1.524 3.087 -1.414 1.00 0.00 C ATOM 347 CG MET A 25 0.775 4.370 -1.042 1.00 0.00 C ATOM 348 SD MET A 25 1.629 5.596 -0.010 1.00 0.00 S ATOM 349 CE MET A 25 2.873 6.202 -1.179 1.00 0.00 C ATOM 0 H MET A 25 -0.040 2.342 0.453 1.00 0.00 H new ATOM 0 HA MET A 25 2.408 1.295 -0.755 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.438 3.371 -1.935 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.910 2.534 -2.125 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.479 4.863 -1.968 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.142 4.083 -0.527 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.461 6.990 -0.709 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.531 5.382 -1.468 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.377 6.598 -2.065 1.00 0.00 H new ATOM 359 N SER A 26 2.739 2.383 1.989 1.00 0.00 N ATOM 360 CA SER A 26 3.654 2.657 3.077 1.00 0.00 C ATOM 361 C SER A 26 4.038 1.301 3.680 1.00 0.00 C ATOM 362 O SER A 26 5.173 1.134 4.111 1.00 0.00 O ATOM 363 CB SER A 26 3.071 3.644 4.095 1.00 0.00 C ATOM 364 OG SER A 26 1.815 3.242 4.592 1.00 0.00 O ATOM 0 H SER A 26 1.886 1.922 2.305 1.00 0.00 H new ATOM 0 HA SER A 26 4.550 3.163 2.717 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.767 3.754 4.927 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.975 4.624 3.629 1.00 0.00 H new ATOM 0 HG SER A 26 1.579 2.368 4.217 1.00 0.00 H new ATOM 370 N GLN A 27 3.117 0.323 3.659 1.00 0.00 N ATOM 371 CA GLN A 27 3.290 -1.022 4.192 1.00 0.00 C ATOM 372 C GLN A 27 4.076 -1.919 3.236 1.00 0.00 C ATOM 373 O GLN A 27 4.991 -2.622 3.663 1.00 0.00 O ATOM 374 CB GLN A 27 1.901 -1.644 4.424 1.00 0.00 C ATOM 375 CG GLN A 27 1.948 -3.023 5.098 1.00 0.00 C ATOM 376 CD GLN A 27 2.681 -3.012 6.439 1.00 0.00 C ATOM 377 OE1 GLN A 27 2.064 -2.822 7.484 1.00 0.00 O ATOM 378 NE2 GLN A 27 3.998 -3.230 6.414 1.00 0.00 N ATOM 0 H GLN A 27 2.193 0.463 3.250 1.00 0.00 H new ATOM 0 HA GLN A 27 3.851 -0.947 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.308 -0.968 5.040 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.388 -1.735 3.466 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.930 -3.381 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.438 -3.731 4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.473 -3.383 5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.529 -3.243 7.285 1.00 0.00 H new ATOM 387 N VAL A 28 3.678 -1.940 1.959 1.00 0.00 N ATOM 388 CA VAL A 28 4.267 -2.798 0.936 1.00 0.00 C ATOM 389 C VAL A 28 5.713 -2.360 0.759 1.00 0.00 C ATOM 390 O VAL A 28 6.646 -3.156 0.793 1.00 0.00 O ATOM 391 CB VAL A 28 3.462 -2.664 -0.367 1.00 0.00 C ATOM 392 CG1 VAL A 28 4.156 -3.368 -1.542 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.063 -3.268 -0.194 1.00 0.00 C ATOM 0 H VAL A 28 2.925 -1.350 1.606 1.00 0.00 H new ATOM 0 HA VAL A 28 4.242 -3.849 1.223 1.00 0.00 H new ATOM 0 HB VAL A 28 3.390 -1.599 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.555 -3.250 -2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.140 -2.926 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.267 -4.429 -1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.505 -3.166 -1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.152 -4.324 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.537 -2.744 0.604 1.00 0.00 H new ATOM 403 N THR A 29 5.864 -1.049 0.616 1.00 0.00 N ATOM 404 CA THR A 29 7.064 -0.288 0.530 1.00 0.00 C ATOM 405 C THR A 29 7.985 -0.543 1.728 1.00 0.00 C ATOM 406 O THR A 29 9.196 -0.620 1.548 1.00 0.00 O ATOM 407 CB THR A 29 6.532 1.144 0.411 1.00 0.00 C ATOM 408 OG1 THR A 29 5.351 1.173 -0.374 1.00 0.00 O ATOM 409 CG2 THR A 29 7.499 2.005 -0.341 1.00 0.00 C ATOM 0 H THR A 29 5.045 -0.444 0.552 1.00 0.00 H new ATOM 0 HA THR A 29 7.711 -0.544 -0.309 1.00 0.00 H new ATOM 0 HB THR A 29 6.365 1.497 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.017 2.093 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 29 7.103 3.018 -0.415 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.453 2.026 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.646 1.599 -1.342 1.00 0.00 H new ATOM 417 N ASN A 30 7.421 -0.721 2.931 1.00 0.00 N ATOM 418 CA ASN A 30 8.190 -1.085 4.123 1.00 0.00 C ATOM 419 C ASN A 30 8.691 -2.517 4.000 1.00 0.00 C ATOM 420 O ASN A 30 9.848 -2.808 4.277 1.00 0.00 O ATOM 421 CB ASN A 30 7.360 -0.983 5.403 1.00 0.00 C ATOM 422 CG ASN A 30 8.246 -0.898 6.645 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.458 0.185 7.184 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.765 -2.038 7.107 1.00 0.00 N ATOM 0 H ASN A 30 6.421 -0.616 3.102 1.00 0.00 H new ATOM 0 HA ASN A 30 9.020 -0.382 4.188 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.719 -0.103 5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.705 -1.850 5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.360 -2.029 7.935 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.566 -2.918 6.632 1.00 0.00 H new ATOM 431 N SER A 31 7.795 -3.416 3.590 1.00 0.00 N ATOM 432 CA SER A 31 8.106 -4.826 3.398 1.00 0.00 C ATOM 433 C SER A 31 9.232 -4.976 2.374 1.00 0.00 C ATOM 434 O SER A 31 10.028 -5.904 2.471 1.00 0.00 O ATOM 435 CB SER A 31 6.845 -5.605 3.007 1.00 0.00 C ATOM 436 OG SER A 31 7.103 -6.992 3.041 1.00 0.00 O ATOM 0 H SER A 31 6.825 -3.180 3.381 1.00 0.00 H new ATOM 0 HA SER A 31 8.461 -5.254 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.031 -5.362 3.690 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.522 -5.312 2.008 1.00 0.00 H new ATOM 0 HG SER A 31 6.292 -7.482 2.791 1.00 0.00 H new ATOM 442 N ALA A 32 9.312 -4.043 1.419 1.00 0.00 N ATOM 443 CA ALA A 32 10.394 -3.978 0.445 1.00 0.00 C ATOM 444 C ALA A 32 11.611 -3.242 1.021 1.00 0.00 C ATOM 445 O ALA A 32 12.735 -3.542 0.633 1.00 0.00 O ATOM 446 CB ALA A 32 9.905 -3.357 -0.856 1.00 0.00 C ATOM 0 H ALA A 32 8.617 -3.306 1.304 1.00 0.00 H new ATOM 0 HA ALA A 32 10.720 -4.993 0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.727 -3.317 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.096 -3.961 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.542 -2.348 -0.663 1.00 0.00 H new ATOM 452 N THR A 33 11.421 -2.302 1.958 1.00 0.00 N ATOM 453 CA THR A 33 12.533 -1.642 2.641 1.00 0.00 C ATOM 454 C THR A 33 13.322 -2.689 3.415 1.00 0.00 C ATOM 455 O THR A 33 14.543 -2.595 3.505 1.00 0.00 O ATOM 456 CB THR A 33 12.053 -0.496 3.558 1.00 0.00 C ATOM 457 OG1 THR A 33 12.789 0.672 3.261 1.00 0.00 O ATOM 458 CG2 THR A 33 12.170 -0.754 5.073 1.00 0.00 C ATOM 0 H THR A 33 10.500 -1.983 2.259 1.00 0.00 H new ATOM 0 HA THR A 33 13.180 -1.177 1.897 1.00 0.00 H new ATOM 0 HB THR A 33 10.988 -0.399 3.348 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.488 1.404 3.839 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.805 0.116 5.619 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.574 -1.627 5.340 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.213 -0.934 5.332 1.00 0.00 H new ATOM 466 N ILE A 34 12.616 -3.695 3.946 1.00 0.00 N ATOM 467 CA ILE A 34 13.230 -4.818 4.614 1.00 0.00 C ATOM 468 C ILE A 34 14.150 -5.541 3.639 1.00 0.00 C ATOM 469 O ILE A 34 15.204 -5.985 4.062 1.00 0.00 O ATOM 470 CB ILE A 34 12.161 -5.740 5.216 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.549 -5.053 6.449 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.760 -7.093 5.605 1.00 0.00 C ATOM 473 CD1 ILE A 34 10.681 -6.013 7.257 1.00 0.00 C ATOM 0 H ILE A 34 11.597 -3.740 3.917 1.00 0.00 H new ATOM 0 HA ILE A 34 13.838 -4.469 5.448 1.00 0.00 H new ATOM 0 HB ILE A 34 11.386 -5.923 4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.346 -4.663 7.082 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.949 -4.200 6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.981 -7.727 6.029 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.178 -7.574 4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.548 -6.943 6.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.267 -5.491 8.119 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.868 -6.383 6.632 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.287 -6.852 7.598 1.00 0.00 H new ATOM 485 N MET A 35 13.770 -5.658 2.362 1.00 0.00 N ATOM 486 CA MET A 35 14.551 -6.356 1.339 1.00 0.00 C ATOM 487 C MET A 35 15.843 -5.600 1.033 1.00 0.00 C ATOM 488 O MET A 35 16.899 -6.213 0.891 1.00 0.00 O ATOM 489 CB MET A 35 13.733 -6.526 0.062 1.00 0.00 C ATOM 490 CG MET A 35 12.417 -7.238 0.353 1.00 0.00 C ATOM 491 SD MET A 35 12.495 -8.924 1.022 1.00 0.00 S ATOM 492 CE MET A 35 13.380 -9.773 -0.311 1.00 0.00 C ATOM 0 H MET A 35 12.899 -5.264 2.007 1.00 0.00 H new ATOM 0 HA MET A 35 14.808 -7.342 1.727 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.534 -5.550 -0.380 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.306 -7.096 -0.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.853 -6.625 1.056 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.843 -7.272 -0.573 1.00 0.00 H new ATOM 0 HE1 MET A 35 13.369 -10.848 -0.129 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.893 -9.561 -1.263 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.411 -9.422 -0.345 1.00 0.00 H new ATOM 502 N MET A 36 15.751 -4.266 0.946 1.00 0.00 N ATOM 503 CA MET A 36 16.895 -3.387 0.726 1.00 0.00 C ATOM 504 C MET A 36 17.878 -3.558 1.879 1.00 0.00 C ATOM 505 O MET A 36 19.071 -3.763 1.678 1.00 0.00 O ATOM 506 CB MET A 36 16.424 -1.929 0.654 1.00 0.00 C ATOM 507 CG MET A 36 15.469 -1.664 -0.511 1.00 0.00 C ATOM 508 SD MET A 36 16.214 -1.736 -2.160 1.00 0.00 S ATOM 509 CE MET A 36 14.735 -1.461 -3.167 1.00 0.00 C ATOM 0 H MET A 36 14.866 -3.766 1.028 1.00 0.00 H new ATOM 0 HA MET A 36 17.383 -3.645 -0.214 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.929 -1.667 1.589 1.00 0.00 H new ATOM 0 HB3 MET A 36 17.292 -1.277 0.560 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.658 -2.391 -0.466 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.023 -0.679 -0.376 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.006 -1.473 -4.223 1.00 0.00 H new ATOM 0 HE2 MET A 36 14.009 -2.250 -2.970 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.298 -0.494 -2.916 1.00 0.00 H new ATOM 519 N GLN A 37 17.325 -3.490 3.090 1.00 0.00 N ATOM 520 CA GLN A 37 17.962 -3.714 4.368 1.00 0.00 C ATOM 521 C GLN A 37 18.566 -5.127 4.449 1.00 0.00 C ATOM 522 O GLN A 37 19.649 -5.292 5.008 1.00 0.00 O ATOM 523 CB GLN A 37 16.860 -3.418 5.394 1.00 0.00 C ATOM 524 CG GLN A 37 17.164 -3.852 6.811 1.00 0.00 C ATOM 525 CD GLN A 37 15.960 -3.641 7.727 1.00 0.00 C ATOM 526 OE1 GLN A 37 15.362 -4.606 8.199 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.592 -2.383 7.972 1.00 0.00 N ATOM 0 H GLN A 37 16.338 -3.257 3.201 1.00 0.00 H new ATOM 0 HA GLN A 37 18.824 -3.072 4.551 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.664 -2.346 5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.943 -3.909 5.070 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.449 -4.904 6.818 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.016 -3.288 7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.115 -1.609 7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.788 -2.194 8.570 1.00 0.00 H new