USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 144 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 16 ASN : amide:sc= -0.0226 K(o=-0.023,f=-8.6!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0111 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc=-0.00012 (180deg=-0.0303) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.297 (180deg=-1.24) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.740 2.766 4.379 1.00 0.00 N ATOM 225 CA LEU A 15 5.505 3.057 3.109 1.00 0.00 C ATOM 226 C LEU A 15 6.152 4.457 3.204 1.00 0.00 C ATOM 227 O LEU A 15 7.287 4.566 3.631 1.00 0.00 O ATOM 228 CB LEU A 15 4.598 2.933 1.834 1.00 0.00 C ATOM 229 CG LEU A 15 3.283 2.201 2.120 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.264 3.148 2.757 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.717 1.630 0.815 1.00 0.00 C ATOM 0 HA LEU A 15 6.290 2.308 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.380 3.929 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.144 2.402 1.054 1.00 0.00 H new ATOM 0 HG LEU A 15 3.482 1.388 2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.337 2.608 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.663 3.534 3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.065 3.978 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.782 1.110 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.533 2.442 0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.433 0.931 0.383 1.00 0.00 H new ATOM 243 N ASN A 16 5.441 5.519 2.827 1.00 0.00 N ATOM 244 CA ASN A 16 6.004 6.925 2.899 1.00 0.00 C ATOM 245 C ASN A 16 4.938 7.935 2.368 1.00 0.00 C ATOM 246 O ASN A 16 3.943 8.161 3.036 1.00 0.00 O ATOM 247 CB ASN A 16 7.357 7.035 2.120 1.00 0.00 C ATOM 248 CG ASN A 16 7.322 6.255 0.785 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.653 6.648 -0.149 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.025 5.167 0.650 1.00 0.00 N ATOM 0 H ASN A 16 4.487 5.466 2.470 1.00 0.00 H new ATOM 0 HA ASN A 16 6.226 7.172 3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.577 8.084 1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.166 6.652 2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.009 4.656 -0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.591 4.826 1.427 1.00 0.00 H new ATOM 257 N SER A 17 5.121 8.525 1.188 1.00 0.00 N ATOM 258 CA SER A 17 4.121 9.490 0.620 1.00 0.00 C ATOM 259 C SER A 17 3.641 8.967 -0.747 1.00 0.00 C ATOM 260 O SER A 17 2.452 8.794 -0.953 1.00 0.00 O ATOM 261 CB SER A 17 4.760 10.882 0.462 1.00 0.00 C ATOM 262 OG SER A 17 6.008 10.772 -0.221 1.00 0.00 O ATOM 0 H SER A 17 5.936 8.368 0.595 1.00 0.00 H new ATOM 0 HA SER A 17 3.270 9.577 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.089 11.538 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.911 11.335 1.442 1.00 0.00 H new ATOM 0 HG SER A 17 6.407 11.662 -0.319 1.00 0.00 H new ATOM 268 N MET A 18 4.560 8.695 -1.674 1.00 0.00 N ATOM 269 CA MET A 18 4.160 8.162 -3.023 1.00 0.00 C ATOM 270 C MET A 18 3.783 6.683 -2.893 1.00 0.00 C ATOM 271 O MET A 18 2.737 6.285 -3.359 1.00 0.00 O ATOM 272 CB MET A 18 5.289 8.332 -4.040 1.00 0.00 C ATOM 273 CG MET A 18 4.667 8.749 -5.372 1.00 0.00 C ATOM 274 SD MET A 18 5.966 8.945 -6.619 1.00 0.00 S ATOM 275 CE MET A 18 5.564 10.640 -7.112 1.00 0.00 C ATOM 0 H MET A 18 5.564 8.822 -1.545 1.00 0.00 H new ATOM 0 HA MET A 18 3.301 8.729 -3.381 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.999 9.085 -3.699 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.843 7.400 -4.153 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.947 7.999 -5.698 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.121 9.685 -5.252 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.256 10.967 -7.888 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.545 10.675 -7.497 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.649 11.300 -6.249 1.00 0.00 H new ATOM 285 N GLU A 19 4.586 5.878 -2.208 1.00 0.00 N ATOM 286 CA GLU A 19 4.195 4.438 -1.989 1.00 0.00 C ATOM 287 C GLU A 19 2.870 4.431 -1.178 1.00 0.00 C ATOM 288 O GLU A 19 2.035 3.560 -1.348 1.00 0.00 O ATOM 289 CB GLU A 19 5.298 3.691 -1.225 1.00 0.00 C ATOM 290 CG GLU A 19 6.480 3.404 -2.167 1.00 0.00 C ATOM 291 CD GLU A 19 6.324 2.020 -2.818 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.501 1.891 -3.711 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.042 1.118 -2.422 1.00 0.00 O ATOM 0 H GLU A 19 5.479 6.154 -1.800 1.00 0.00 H new ATOM 0 HA GLU A 19 4.059 3.931 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.634 4.287 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.906 2.757 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.533 4.172 -2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.416 3.447 -1.610 1.00 0.00 H new ATOM 300 N ARG A 20 2.656 5.464 -0.355 1.00 0.00 N ATOM 301 CA ARG A 20 1.387 5.620 0.432 1.00 0.00 C ATOM 302 C ARG A 20 0.370 6.504 -0.369 1.00 0.00 C ATOM 303 O ARG A 20 -0.399 7.275 0.192 1.00 0.00 O ATOM 304 CB ARG A 20 1.735 6.305 1.737 1.00 0.00 C ATOM 305 CG ARG A 20 0.688 5.989 2.815 1.00 0.00 C ATOM 306 CD ARG A 20 1.127 6.578 4.160 1.00 0.00 C ATOM 307 NE ARG A 20 1.175 8.074 4.073 1.00 0.00 N ATOM 308 CZ ARG A 20 0.069 8.774 4.030 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.497 9.168 5.144 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.466 9.079 2.870 1.00 0.00 N ATOM 0 H ARG A 20 3.332 6.213 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 20 0.932 4.647 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.719 5.979 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.792 7.383 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.279 6.401 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.561 4.910 2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.433 6.273 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.108 6.190 4.434 1.00 0.00 H new ATOM 0 HE ARG A 20 2.076 8.550 4.047 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.076 8.929 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.358 9.713 5.113 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.020 8.771 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.327 9.624 2.833 1.00 0.00 H new ATOM 324 N VAL A 21 0.348 6.332 -1.668 1.00 0.00 N ATOM 325 CA VAL A 21 -0.620 7.055 -2.578 1.00 0.00 C ATOM 326 C VAL A 21 -1.368 6.011 -3.458 1.00 0.00 C ATOM 327 O VAL A 21 -2.555 6.136 -3.695 1.00 0.00 O ATOM 328 CB VAL A 21 0.130 8.120 -3.445 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.617 7.554 -4.793 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.819 9.287 -3.722 1.00 0.00 C ATOM 0 H VAL A 21 0.980 5.700 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.356 7.594 -1.982 1.00 0.00 H new ATOM 0 HB VAL A 21 1.008 8.439 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.130 8.337 -5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.304 6.727 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.238 7.198 -5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.307 10.036 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.695 8.924 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.132 9.733 -2.778 1.00 0.00 H new ATOM 340 N GLU A 22 -0.674 4.983 -3.919 1.00 0.00 N ATOM 341 CA GLU A 22 -1.295 3.902 -4.753 1.00 0.00 C ATOM 342 C GLU A 22 -1.939 2.864 -3.829 1.00 0.00 C ATOM 343 O GLU A 22 -3.020 2.377 -4.100 1.00 0.00 O ATOM 344 CB GLU A 22 -0.185 3.228 -5.558 1.00 0.00 C ATOM 345 CG GLU A 22 -0.552 3.181 -7.049 1.00 0.00 C ATOM 346 CD GLU A 22 -1.584 2.076 -7.306 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.767 2.351 -7.180 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.173 0.971 -7.616 1.00 0.00 O ATOM 0 H GLU A 22 0.322 4.851 -3.743 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.051 4.320 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.750 3.772 -5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.021 2.217 -5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.954 4.144 -7.362 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.342 3.000 -7.646 1.00 0.00 H new ATOM 355 N TRP A 23 -1.269 2.550 -2.728 1.00 0.00 N ATOM 356 CA TRP A 23 -1.788 1.575 -1.705 1.00 0.00 C ATOM 357 C TRP A 23 -3.266 1.902 -1.350 1.00 0.00 C ATOM 358 O TRP A 23 -4.074 1.017 -1.160 1.00 0.00 O ATOM 359 CB TRP A 23 -0.883 1.730 -0.432 1.00 0.00 C ATOM 360 CG TRP A 23 -1.351 2.876 0.426 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.188 4.147 0.133 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.124 2.853 1.637 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.780 4.922 1.113 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.352 4.155 2.081 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.602 1.828 2.371 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.055 4.418 3.254 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.312 2.043 3.559 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.532 3.349 4.010 1.00 0.00 C ATOM 0 H TRP A 23 -0.358 2.945 -2.496 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.757 0.555 -2.089 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.902 0.806 0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.151 1.896 -0.734 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.672 4.526 -0.737 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.787 5.942 1.111 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.433 0.816 2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.228 5.435 3.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.688 1.204 4.125 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.065 3.526 4.933 1.00 0.00 H new ATOM 379 N LEU A 24 -3.557 3.190 -1.238 1.00 0.00 N ATOM 380 CA LEU A 24 -4.883 3.696 -0.848 1.00 0.00 C ATOM 381 C LEU A 24 -5.882 3.590 -1.991 1.00 0.00 C ATOM 382 O LEU A 24 -7.059 3.379 -1.751 1.00 0.00 O ATOM 383 CB LEU A 24 -4.722 5.111 -0.287 1.00 0.00 C ATOM 384 CG LEU A 24 -4.674 6.175 -1.401 1.00 0.00 C ATOM 385 CD1 LEU A 24 -6.097 6.591 -1.817 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.914 7.401 -0.896 1.00 0.00 C ATOM 0 H LEU A 24 -2.877 3.929 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.308 3.075 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.550 5.330 0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.808 5.164 0.304 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.167 5.752 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.041 7.343 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.638 5.719 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.621 7.006 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.878 8.156 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.422 7.810 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.899 7.113 -0.623 1.00 0.00 H new ATOM 398 N ARG A 25 -5.421 3.668 -3.229 1.00 0.00 N ATOM 399 CA ARG A 25 -6.344 3.496 -4.387 1.00 0.00 C ATOM 400 C ARG A 25 -6.904 2.037 -4.398 1.00 0.00 C ATOM 401 O ARG A 25 -7.856 1.761 -5.108 1.00 0.00 O ATOM 402 CB ARG A 25 -5.595 3.770 -5.699 1.00 0.00 C ATOM 403 CG ARG A 25 -5.515 5.282 -5.943 1.00 0.00 C ATOM 404 CD ARG A 25 -4.909 5.555 -7.325 1.00 0.00 C ATOM 405 NE ARG A 25 -3.438 5.297 -7.286 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.585 6.284 -7.398 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.508 7.193 -6.456 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.804 6.352 -8.448 1.00 0.00 N ATOM 0 H ARG A 25 -4.447 3.843 -3.475 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.170 4.202 -4.294 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.592 3.346 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.107 3.285 -6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.510 5.723 -5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.907 5.752 -5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.381 4.917 -8.073 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.100 6.587 -7.620 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.095 4.343 -7.171 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.112 7.131 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.844 7.962 -6.543 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.862 5.638 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.138 7.119 -8.539 1.00 0.00 H new ATOM 422 N LYS A 26 -6.345 1.114 -3.590 1.00 0.00 N ATOM 423 CA LYS A 26 -6.871 -0.289 -3.538 1.00 0.00 C ATOM 424 C LYS A 26 -7.659 -0.449 -2.234 1.00 0.00 C ATOM 425 O LYS A 26 -8.816 -0.816 -2.265 1.00 0.00 O ATOM 426 CB LYS A 26 -5.707 -1.290 -3.582 1.00 0.00 C ATOM 427 CG LYS A 26 -5.405 -1.664 -5.040 1.00 0.00 C ATOM 428 CD LYS A 26 -3.894 -1.845 -5.231 1.00 0.00 C ATOM 429 CE LYS A 26 -3.244 -0.490 -5.546 1.00 0.00 C ATOM 430 NZ LYS A 26 -1.890 -0.421 -4.919 1.00 0.00 N ATOM 0 H LYS A 26 -5.551 1.294 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.517 -0.484 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.822 -0.855 -3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.961 -2.184 -3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.926 -2.584 -5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.774 -0.886 -5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.452 -2.270 -4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.702 -2.548 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.163 -0.357 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.870 0.320 -5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.482 0.522 -5.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.971 -0.596 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.273 -1.141 -5.346 1.00 0.00 H new ATOM 444 N LYS A 27 -7.038 -0.142 -1.094 1.00 0.00 N ATOM 445 CA LYS A 27 -7.744 -0.235 0.247 1.00 0.00 C ATOM 446 C LYS A 27 -9.062 0.570 0.210 1.00 0.00 C ATOM 447 O LYS A 27 -10.090 0.088 0.659 1.00 0.00 O ATOM 448 CB LYS A 27 -6.865 0.291 1.419 1.00 0.00 C ATOM 449 CG LYS A 27 -5.919 1.420 0.997 1.00 0.00 C ATOM 450 CD LYS A 27 -5.827 2.539 2.048 1.00 0.00 C ATOM 451 CE LYS A 27 -6.998 3.529 1.938 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.177 3.049 2.723 1.00 0.00 N ATOM 0 H LYS A 27 -6.068 0.170 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.947 -1.291 0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.513 0.647 2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.279 -0.534 1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.925 1.009 0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.261 1.842 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.816 2.100 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.886 3.075 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.687 4.508 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.278 3.653 0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.732 3.865 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.772 2.445 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.848 2.502 3.544 1.00 0.00 H new ATOM 466 N LEU A 28 -9.038 1.780 -0.341 1.00 0.00 N ATOM 467 CA LEU A 28 -10.287 2.615 -0.440 1.00 0.00 C ATOM 468 C LEU A 28 -11.269 1.942 -1.423 1.00 0.00 C ATOM 469 O LEU A 28 -12.455 1.890 -1.160 1.00 0.00 O ATOM 470 CB LEU A 28 -9.935 4.029 -0.936 1.00 0.00 C ATOM 471 CG LEU A 28 -11.083 5.004 -0.617 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.505 6.358 -0.195 1.00 0.00 C ATOM 473 CD2 LEU A 28 -11.961 5.194 -1.861 1.00 0.00 C ATOM 0 H LEU A 28 -8.201 2.219 -0.725 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.752 2.694 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.015 4.371 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.751 4.011 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.685 4.595 0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.319 7.047 0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.884 6.228 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.900 6.764 -1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.772 5.885 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.358 5.600 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.377 4.233 -2.163 1.00 0.00 H new ATOM 485 N GLN A 29 -10.767 1.409 -2.535 1.00 0.00 N ATOM 486 CA GLN A 29 -11.647 0.707 -3.537 1.00 0.00 C ATOM 487 C GLN A 29 -12.330 -0.518 -2.884 1.00 0.00 C ATOM 488 O GLN A 29 -13.464 -0.812 -3.193 1.00 0.00 O ATOM 489 CB GLN A 29 -10.799 0.244 -4.735 1.00 0.00 C ATOM 490 CG GLN A 29 -11.707 -0.310 -5.848 1.00 0.00 C ATOM 491 CD GLN A 29 -11.527 -1.829 -5.968 1.00 0.00 C ATOM 492 OE1 GLN A 29 -12.064 -2.582 -5.181 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.789 -2.318 -6.928 1.00 0.00 N ATOM 0 H GLN A 29 -9.778 1.435 -2.785 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.415 1.401 -3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.211 1.078 -5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.094 -0.523 -4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.749 -0.076 -5.629 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.466 0.169 -6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.335 -1.691 -7.592 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.666 -3.327 -7.014 1.00 0.00 H new