USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 Set 1.1: A 27 GLN : amide:sc= 0.269 X(o=0.96,f=0.57) USER MOD Set 1.2: A 31 SER OG : rot 72:sc= 0.688 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -171:sc= 0 (180deg=-0.0852) USER MOD Single : A 26 SER OG : rot 83:sc= 0.616 USER MOD Single : A 29 THR OG1 : rot 99:sc= 1.09 USER MOD Single : A 30 ASN : amide:sc= -0.192 X(o=-0.19,f=0) 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=-0.00372 X(o=-0.0037,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.479 4.431 -0.461 1.00 0.00 N ATOM 216 CA LYS A 17 -10.751 3.397 -1.169 1.00 0.00 C ATOM 217 C LYS A 17 -9.471 3.975 -1.780 1.00 0.00 C ATOM 218 O LYS A 17 -8.484 3.262 -1.932 1.00 0.00 O ATOM 219 CB LYS A 17 -11.668 2.703 -2.171 1.00 0.00 C ATOM 220 CG LYS A 17 -12.370 1.527 -1.486 1.00 0.00 C ATOM 221 CD LYS A 17 -13.369 0.839 -2.419 1.00 0.00 C ATOM 222 CE LYS A 17 -13.961 -0.380 -1.699 1.00 0.00 C ATOM 223 NZ LYS A 17 -15.296 -0.729 -2.218 1.00 0.00 N ATOM 0 HA LYS A 17 -10.424 2.621 -0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.406 3.408 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.091 2.349 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.626 0.803 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.889 1.882 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.161 1.532 -2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.874 0.530 -3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.291 -1.232 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.029 -0.173 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.662 -1.557 -1.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.942 0.075 -2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.227 -0.951 -3.232 1.00 0.00 H new ATOM 237 N ALA A 18 -9.470 5.278 -2.078 1.00 0.00 N ATOM 238 CA ALA A 18 -8.295 5.984 -2.546 1.00 0.00 C ATOM 239 C ALA A 18 -7.327 6.154 -1.372 1.00 0.00 C ATOM 240 O ALA A 18 -6.124 5.973 -1.551 1.00 0.00 O ATOM 241 CB ALA A 18 -8.693 7.331 -3.155 1.00 0.00 C ATOM 0 H ALA A 18 -10.297 5.869 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.798 5.413 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.800 7.851 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.367 7.165 -3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.195 7.937 -2.401 1.00 0.00 H new ATOM 247 N ARG A 19 -7.838 6.465 -0.166 1.00 0.00 N ATOM 248 CA ARG A 19 -6.981 6.633 1.003 1.00 0.00 C ATOM 249 C ARG A 19 -6.356 5.301 1.430 1.00 0.00 C ATOM 250 O ARG A 19 -5.173 5.224 1.752 1.00 0.00 O ATOM 251 CB ARG A 19 -7.805 7.216 2.158 1.00 0.00 C ATOM 252 CG ARG A 19 -6.884 7.981 3.113 1.00 0.00 C ATOM 253 CD ARG A 19 -7.629 8.479 4.354 1.00 0.00 C ATOM 254 NE ARG A 19 -7.879 7.385 5.303 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.335 7.552 6.555 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.731 8.759 6.984 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.390 6.503 7.386 1.00 0.00 N ATOM 0 H ARG A 19 -8.832 6.602 0.015 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.172 7.315 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.575 7.882 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.316 6.416 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.062 7.334 3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.444 8.830 2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.046 9.260 4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.576 8.928 4.056 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.693 6.433 4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.688 9.563 6.357 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.076 8.874 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.086 5.583 7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.735 6.624 8.338 1.00 0.00 H new ATOM 271 N VAL A 20 -7.191 4.261 1.447 1.00 0.00 N ATOM 272 CA VAL A 20 -6.882 2.920 1.911 1.00 0.00 C ATOM 273 C VAL A 20 -5.894 2.267 0.950 1.00 0.00 C ATOM 274 O VAL A 20 -4.972 1.579 1.384 1.00 0.00 O ATOM 275 CB VAL A 20 -8.190 2.128 2.156 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.664 1.243 1.003 1.00 0.00 C ATOM 277 CG2 VAL A 20 -8.063 1.272 3.421 1.00 0.00 C ATOM 0 H VAL A 20 -8.153 4.343 1.118 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.381 2.940 2.879 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.952 2.900 2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.587 0.738 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.844 1.859 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.899 0.500 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.989 0.720 3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.238 0.569 3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.871 1.917 4.279 1.00 0.00 H new ATOM 287 N LEU A 21 -6.061 2.528 -0.353 1.00 0.00 N ATOM 288 CA LEU A 21 -5.121 2.068 -1.352 1.00 0.00 C ATOM 289 C LEU A 21 -3.815 2.810 -1.138 1.00 0.00 C ATOM 290 O LEU A 21 -2.792 2.155 -1.054 1.00 0.00 O ATOM 291 CB LEU A 21 -5.645 2.337 -2.763 1.00 0.00 C ATOM 292 CG LEU A 21 -4.610 1.999 -3.853 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.415 0.484 -3.991 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.142 2.572 -5.163 1.00 0.00 C ATOM 0 H LEU A 21 -6.846 3.059 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.977 0.992 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.548 1.749 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.927 3.386 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.641 2.425 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.678 0.281 -4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.065 0.074 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.363 0.018 -4.259 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.438 2.356 -5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.106 2.119 -5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.262 3.651 -5.066 1.00 0.00 H new ATOM 306 N ALA A 22 -3.829 4.147 -1.050 1.00 0.00 N ATOM 307 CA ALA A 22 -2.617 4.936 -0.857 1.00 0.00 C ATOM 308 C ALA A 22 -1.800 4.439 0.341 1.00 0.00 C ATOM 309 O ALA A 22 -0.575 4.372 0.265 1.00 0.00 O ATOM 310 CB ALA A 22 -2.971 6.418 -0.706 1.00 0.00 C ATOM 0 H ALA A 22 -4.681 4.705 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.992 4.814 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.059 6.997 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.483 6.763 -1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.624 6.550 0.157 1.00 0.00 H new ATOM 316 N GLU A 23 -2.481 4.051 1.427 1.00 0.00 N ATOM 317 CA GLU A 23 -1.863 3.505 2.625 1.00 0.00 C ATOM 318 C GLU A 23 -1.147 2.199 2.295 1.00 0.00 C ATOM 319 O GLU A 23 0.008 1.996 2.666 1.00 0.00 O ATOM 320 CB GLU A 23 -2.951 3.262 3.676 1.00 0.00 C ATOM 321 CG GLU A 23 -2.354 3.101 5.078 1.00 0.00 C ATOM 322 CD GLU A 23 -3.438 2.806 6.109 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.504 1.689 6.616 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.283 3.837 6.401 1.00 0.00 O ATOM 0 H GLU A 23 -3.497 4.112 1.491 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.129 4.210 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.654 4.095 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.516 2.367 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.623 2.293 5.074 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.822 4.011 5.356 1.00 0.00 H new ATOM 332 N ALA A 24 -1.863 1.313 1.598 1.00 0.00 N ATOM 333 CA ALA A 24 -1.371 -0.014 1.265 1.00 0.00 C ATOM 334 C ALA A 24 -0.276 0.054 0.217 1.00 0.00 C ATOM 335 O ALA A 24 0.652 -0.739 0.261 1.00 0.00 O ATOM 336 CB ALA A 24 -2.499 -0.907 0.746 1.00 0.00 C ATOM 0 H ALA A 24 -2.803 1.503 1.250 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.966 -0.442 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.101 -1.893 0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.268 -1.003 1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.933 -0.462 -0.150 1.00 0.00 H new ATOM 342 N MET A 25 -0.384 0.974 -0.738 1.00 0.00 N ATOM 343 CA MET A 25 0.589 1.149 -1.786 1.00 0.00 C ATOM 344 C MET A 25 1.876 1.520 -1.091 1.00 0.00 C ATOM 345 O MET A 25 2.843 0.784 -1.212 1.00 0.00 O ATOM 346 CB MET A 25 0.137 2.241 -2.753 1.00 0.00 C ATOM 347 CG MET A 25 -0.967 1.729 -3.679 1.00 0.00 C ATOM 348 SD MET A 25 -0.447 0.601 -5.003 1.00 0.00 S ATOM 349 CE MET A 25 0.457 1.742 -6.082 1.00 0.00 C ATOM 0 H MET A 25 -1.167 1.625 -0.797 1.00 0.00 H new ATOM 0 HA MET A 25 0.716 0.246 -2.383 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.225 3.102 -2.191 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.986 2.581 -3.346 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.715 1.221 -3.071 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.457 2.589 -4.135 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.703 1.240 -7.018 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.163 2.614 -6.290 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.376 2.059 -5.588 1.00 0.00 H new ATOM 359 N SER A 26 1.841 2.589 -0.289 1.00 0.00 N ATOM 360 CA SER A 26 2.982 3.021 0.505 1.00 0.00 C ATOM 361 C SER A 26 3.624 1.862 1.269 1.00 0.00 C ATOM 362 O SER A 26 4.845 1.762 1.301 1.00 0.00 O ATOM 363 CB SER A 26 2.576 4.156 1.449 1.00 0.00 C ATOM 364 OG SER A 26 2.158 5.276 0.697 1.00 0.00 O ATOM 0 H SER A 26 1.015 3.177 -0.176 1.00 0.00 H new ATOM 0 HA SER A 26 3.740 3.398 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.771 3.825 2.105 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.416 4.428 2.088 1.00 0.00 H new ATOM 0 HG SER A 26 1.219 5.164 0.438 1.00 0.00 H new ATOM 370 N GLN A 27 2.809 0.976 1.850 1.00 0.00 N ATOM 371 CA GLN A 27 3.267 -0.143 2.662 1.00 0.00 C ATOM 372 C GLN A 27 3.938 -1.220 1.808 1.00 0.00 C ATOM 373 O GLN A 27 4.977 -1.754 2.185 1.00 0.00 O ATOM 374 CB GLN A 27 2.063 -0.742 3.412 1.00 0.00 C ATOM 375 CG GLN A 27 2.449 -1.867 4.384 1.00 0.00 C ATOM 376 CD GLN A 27 3.495 -1.440 5.413 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.151 -0.930 6.475 1.00 0.00 O ATOM 378 NE2 GLN A 27 4.776 -1.660 5.106 1.00 0.00 N ATOM 0 H GLN A 27 1.794 1.022 1.764 1.00 0.00 H new ATOM 0 HA GLN A 27 4.009 0.223 3.371 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.559 0.050 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.348 -1.128 2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.555 -2.211 4.905 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.833 -2.714 3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.020 -2.086 4.212 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.510 -1.402 5.765 1.00 0.00 H new ATOM 387 N VAL A 28 3.312 -1.564 0.681 1.00 0.00 N ATOM 388 CA VAL A 28 3.726 -2.638 -0.215 1.00 0.00 C ATOM 389 C VAL A 28 5.049 -2.234 -0.855 1.00 0.00 C ATOM 390 O VAL A 28 6.018 -2.988 -0.868 1.00 0.00 O ATOM 391 CB VAL A 28 2.624 -2.859 -1.266 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.064 -3.816 -2.382 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.335 -3.398 -0.626 1.00 0.00 C ATOM 0 H VAL A 28 2.473 -1.083 0.358 1.00 0.00 H new ATOM 0 HA VAL A 28 3.870 -3.577 0.320 1.00 0.00 H new ATOM 0 HB VAL A 28 2.431 -1.880 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.251 -3.939 -3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.936 -3.405 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.318 -4.785 -1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.579 -3.542 -1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.542 -4.350 -0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.969 -2.684 0.112 1.00 0.00 H new ATOM 403 N THR A 29 5.069 -1.003 -1.360 1.00 0.00 N ATOM 404 CA THR A 29 6.167 -0.299 -1.929 1.00 0.00 C ATOM 405 C THR A 29 7.322 -0.176 -0.930 1.00 0.00 C ATOM 406 O THR A 29 8.475 -0.281 -1.335 1.00 0.00 O ATOM 407 CB THR A 29 5.500 1.012 -2.347 1.00 0.00 C ATOM 408 OG1 THR A 29 4.485 0.750 -3.302 1.00 0.00 O ATOM 409 CG2 THR A 29 6.419 1.981 -2.998 1.00 0.00 C ATOM 0 H THR A 29 4.222 -0.435 -1.372 1.00 0.00 H new ATOM 0 HA THR A 29 6.660 -0.780 -2.774 1.00 0.00 H new ATOM 0 HB THR A 29 5.125 1.444 -1.419 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.613 0.732 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.868 2.883 -3.263 1.00 0.00 H new ATOM 0 HG22 THR A 29 7.225 2.237 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.840 1.535 -3.899 1.00 0.00 H new ATOM 417 N ASN A 30 7.028 -0.009 0.368 1.00 0.00 N ATOM 418 CA ASN A 30 8.043 0.006 1.424 1.00 0.00 C ATOM 419 C ASN A 30 8.626 -1.389 1.612 1.00 0.00 C ATOM 420 O ASN A 30 9.835 -1.561 1.730 1.00 0.00 O ATOM 421 CB ASN A 30 7.471 0.471 2.766 1.00 0.00 C ATOM 422 CG ASN A 30 8.564 0.991 3.698 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.692 2.198 3.892 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.355 0.089 4.284 1.00 0.00 N ATOM 0 H ASN A 30 6.077 0.119 0.712 1.00 0.00 H new ATOM 0 HA ASN A 30 8.815 0.708 1.109 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.735 1.257 2.595 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.948 -0.357 3.245 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.095 0.394 4.916 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.219 -0.905 4.099 1.00 0.00 H new ATOM 431 N SER A 31 7.745 -2.389 1.652 1.00 0.00 N ATOM 432 CA SER A 31 8.124 -3.788 1.796 1.00 0.00 C ATOM 433 C SER A 31 9.016 -4.214 0.631 1.00 0.00 C ATOM 434 O SER A 31 9.846 -5.102 0.798 1.00 0.00 O ATOM 435 CB SER A 31 6.885 -4.678 1.929 1.00 0.00 C ATOM 436 OG SER A 31 6.127 -4.286 3.055 1.00 0.00 O ATOM 0 H SER A 31 6.738 -2.245 1.584 1.00 0.00 H new ATOM 0 HA SER A 31 8.699 -3.907 2.714 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.277 -4.605 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.185 -5.721 2.028 1.00 0.00 H new ATOM 0 HG SER A 31 5.689 -3.429 2.872 1.00 0.00 H new ATOM 442 N ALA A 32 8.857 -3.566 -0.530 1.00 0.00 N ATOM 443 CA ALA A 32 9.705 -3.769 -1.700 1.00 0.00 C ATOM 444 C ALA A 32 10.941 -2.861 -1.652 1.00 0.00 C ATOM 445 O ALA A 32 11.980 -3.219 -2.200 1.00 0.00 O ATOM 446 CB ALA A 32 8.903 -3.585 -2.979 1.00 0.00 C ATOM 0 H ALA A 32 8.122 -2.875 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 32 10.070 -4.796 -1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.552 -3.740 -3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.087 -4.308 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.494 -2.575 -3.010 1.00 0.00 H new ATOM 452 N THR A 33 10.863 -1.697 -0.993 1.00 0.00 N ATOM 453 CA THR A 33 12.024 -0.834 -0.792 1.00 0.00 C ATOM 454 C THR A 33 13.014 -1.577 0.092 1.00 0.00 C ATOM 455 O THR A 33 14.219 -1.428 -0.073 1.00 0.00 O ATOM 456 CB THR A 33 11.625 0.536 -0.203 1.00 0.00 C ATOM 457 OG1 THR A 33 12.172 1.564 -1.001 1.00 0.00 O ATOM 458 CG2 THR A 33 12.048 0.786 1.255 1.00 0.00 C ATOM 0 H THR A 33 10.000 -1.334 -0.589 1.00 0.00 H new ATOM 0 HA THR A 33 12.492 -0.611 -1.751 1.00 0.00 H new ATOM 0 HB THR A 33 10.535 0.532 -0.204 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.919 2.435 -0.631 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.717 1.777 1.565 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.594 0.033 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.133 0.725 1.335 1.00 0.00 H new ATOM 466 N ILE A 34 12.509 -2.396 1.020 1.00 0.00 N ATOM 467 CA ILE A 34 13.350 -3.246 1.830 1.00 0.00 C ATOM 468 C ILE A 34 14.131 -4.152 0.891 1.00 0.00 C ATOM 469 O ILE A 34 15.303 -4.385 1.136 1.00 0.00 O ATOM 470 CB ILE A 34 12.495 -4.052 2.819 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.302 -3.214 4.087 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.103 -5.423 3.149 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.517 -3.992 5.138 1.00 0.00 C ATOM 0 H ILE A 34 11.512 -2.479 1.221 1.00 0.00 H new ATOM 0 HA ILE A 34 14.046 -2.654 2.425 1.00 0.00 H new ATOM 0 HB ILE A 34 11.531 -4.261 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.273 -2.928 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.775 -2.292 3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.456 -5.948 3.852 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.197 -6.009 2.235 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.088 -5.286 3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.393 -3.376 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.537 -4.255 4.739 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.059 -4.901 5.398 1.00 0.00 H new ATOM 485 N MET A 35 13.486 -4.677 -0.155 1.00 0.00 N ATOM 486 CA MET A 35 14.104 -5.640 -1.054 1.00 0.00 C ATOM 487 C MET A 35 15.252 -4.977 -1.802 1.00 0.00 C ATOM 488 O MET A 35 16.315 -5.574 -1.959 1.00 0.00 O ATOM 489 CB MET A 35 13.092 -6.223 -2.036 1.00 0.00 C ATOM 490 CG MET A 35 11.930 -6.863 -1.290 1.00 0.00 C ATOM 491 SD MET A 35 12.329 -8.312 -0.275 1.00 0.00 S ATOM 492 CE MET A 35 10.707 -8.618 0.467 1.00 0.00 C ATOM 0 H MET A 35 12.523 -4.443 -0.397 1.00 0.00 H new ATOM 0 HA MET A 35 14.489 -6.466 -0.457 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.720 -5.437 -2.693 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.578 -6.965 -2.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.479 -6.108 -0.646 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.174 -7.153 -2.019 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.767 -9.483 1.128 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.398 -7.744 1.040 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.978 -8.812 -0.320 1.00 0.00 H new ATOM 502 N MET A 36 15.031 -3.731 -2.239 1.00 0.00 N ATOM 503 CA MET A 36 16.027 -2.967 -2.965 1.00 0.00 C ATOM 504 C MET A 36 17.210 -2.663 -2.038 1.00 0.00 C ATOM 505 O MET A 36 18.368 -2.795 -2.427 1.00 0.00 O ATOM 506 CB MET A 36 15.329 -1.747 -3.595 1.00 0.00 C ATOM 507 CG MET A 36 15.512 -0.408 -2.883 1.00 0.00 C ATOM 508 SD MET A 36 17.007 0.509 -3.344 1.00 0.00 S ATOM 509 CE MET A 36 16.979 1.795 -2.071 1.00 0.00 C ATOM 0 H MET A 36 14.153 -3.233 -2.094 1.00 0.00 H new ATOM 0 HA MET A 36 16.467 -3.520 -3.795 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.689 -1.640 -4.618 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.261 -1.958 -3.653 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.643 0.217 -3.089 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.530 -0.585 -1.808 1.00 0.00 H new ATOM 0 HE1 MET A 36 17.835 2.456 -2.203 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.058 2.372 -2.157 1.00 0.00 H new ATOM 0 HE3 MET A 36 17.027 1.332 -1.085 1.00 0.00 H new ATOM 519 N GLN A 37 16.890 -2.316 -0.788 1.00 0.00 N ATOM 520 CA GLN A 37 17.783 -1.960 0.288 1.00 0.00 C ATOM 521 C GLN A 37 18.590 -3.167 0.780 1.00 0.00 C ATOM 522 O GLN A 37 19.727 -2.998 1.212 1.00 0.00 O ATOM 523 CB GLN A 37 16.894 -1.356 1.380 1.00 0.00 C ATOM 524 CG GLN A 37 17.669 -1.080 2.654 1.00 0.00 C ATOM 525 CD GLN A 37 16.893 -0.189 3.620 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.361 0.887 3.986 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.705 -0.630 4.038 1.00 0.00 N ATOM 0 H GLN A 37 15.915 -2.278 -0.491 1.00 0.00 H new ATOM 0 HA GLN A 37 18.537 -1.242 -0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.452 -0.428 1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.071 -2.038 1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.906 -2.024 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.617 -0.603 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.351 -1.529 3.711 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.151 -0.068 4.684 1.00 0.00 H new