USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 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= -0.331 X(o=-0.33,f=-0.23) USER MOD Single : A 17 SER OG : rot 14:sc= 0.314 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 1.348 1.773 4.812 1.00 0.00 N ATOM 225 CA LEU A 15 2.800 1.863 4.425 1.00 0.00 C ATOM 226 C LEU A 15 3.449 3.167 4.965 1.00 0.00 C ATOM 227 O LEU A 15 3.855 3.204 6.115 1.00 0.00 O ATOM 228 CB LEU A 15 2.971 1.779 2.876 1.00 0.00 C ATOM 229 CG LEU A 15 2.202 0.635 2.202 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.276 -0.660 3.018 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.746 1.055 1.977 1.00 0.00 C ATOM 0 HA LEU A 15 3.311 1.014 4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.647 2.723 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.031 1.669 2.648 1.00 0.00 H new ATOM 0 HG LEU A 15 2.670 0.431 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.719 -1.445 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.317 -0.964 3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.844 -0.493 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.202 0.241 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.282 1.287 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.716 1.937 1.337 1.00 0.00 H new ATOM 243 N ASN A 16 3.585 4.221 4.149 1.00 0.00 N ATOM 244 CA ASN A 16 4.250 5.487 4.631 1.00 0.00 C ATOM 245 C ASN A 16 3.694 6.730 3.881 1.00 0.00 C ATOM 246 O ASN A 16 3.045 7.560 4.490 1.00 0.00 O ATOM 247 CB ASN A 16 5.787 5.317 4.448 1.00 0.00 C ATOM 248 CG ASN A 16 6.493 6.648 4.136 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.607 7.507 4.985 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.967 6.849 2.936 1.00 0.00 N ATOM 0 H ASN A 16 3.263 4.247 3.181 1.00 0.00 H new ATOM 0 HA ASN A 16 4.034 5.657 5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.212 4.887 5.355 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.978 4.610 3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.433 7.728 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.871 6.127 2.222 1.00 0.00 H new ATOM 257 N SER A 17 3.957 6.878 2.583 1.00 0.00 N ATOM 258 CA SER A 17 3.452 8.082 1.824 1.00 0.00 C ATOM 259 C SER A 17 3.149 7.695 0.368 1.00 0.00 C ATOM 260 O SER A 17 1.996 7.542 0.024 1.00 0.00 O ATOM 261 CB SER A 17 4.496 9.209 1.871 1.00 0.00 C ATOM 262 OG SER A 17 4.446 9.845 3.142 1.00 0.00 O ATOM 0 H SER A 17 4.497 6.216 2.026 1.00 0.00 H new ATOM 0 HA SER A 17 2.533 8.437 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.492 8.805 1.693 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.301 9.934 1.081 1.00 0.00 H new ATOM 0 HG SER A 17 3.933 9.290 3.766 1.00 0.00 H new ATOM 268 N MET A 18 4.162 7.500 -0.480 1.00 0.00 N ATOM 269 CA MET A 18 3.891 7.074 -1.906 1.00 0.00 C ATOM 270 C MET A 18 3.418 5.612 -1.881 1.00 0.00 C ATOM 271 O MET A 18 2.451 5.259 -2.522 1.00 0.00 O ATOM 272 CB MET A 18 5.146 7.205 -2.771 1.00 0.00 C ATOM 273 CG MET A 18 4.718 7.263 -4.241 1.00 0.00 C ATOM 274 SD MET A 18 6.108 6.796 -5.302 1.00 0.00 S ATOM 275 CE MET A 18 5.695 5.039 -5.464 1.00 0.00 C ATOM 0 H MET A 18 5.147 7.617 -0.244 1.00 0.00 H new ATOM 0 HA MET A 18 3.127 7.719 -2.341 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.700 8.104 -2.502 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.812 6.359 -2.603 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.877 6.591 -4.411 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.379 8.268 -4.491 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.438 4.547 -6.092 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.688 4.574 -4.478 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.710 4.937 -5.920 1.00 0.00 H new ATOM 285 N GLU A 19 4.061 4.791 -1.070 1.00 0.00 N ATOM 286 CA GLU A 19 3.627 3.353 -0.879 1.00 0.00 C ATOM 287 C GLU A 19 2.130 3.346 -0.430 1.00 0.00 C ATOM 288 O GLU A 19 1.394 2.424 -0.725 1.00 0.00 O ATOM 289 CB GLU A 19 4.528 2.624 0.162 1.00 0.00 C ATOM 290 CG GLU A 19 5.033 3.579 1.277 1.00 0.00 C ATOM 291 CD GLU A 19 6.450 4.068 0.955 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.386 3.348 1.253 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.569 5.167 0.436 1.00 0.00 O ATOM 0 H GLU A 19 4.880 5.058 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 19 3.732 2.812 -1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.968 1.806 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.383 2.181 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.359 4.431 1.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.028 3.063 2.237 1.00 0.00 H new ATOM 300 N ARG A 20 1.679 4.418 0.228 1.00 0.00 N ATOM 301 CA ARG A 20 0.242 4.575 0.639 1.00 0.00 C ATOM 302 C ARG A 20 -0.526 5.237 -0.504 1.00 0.00 C ATOM 303 O ARG A 20 -1.631 4.848 -0.730 1.00 0.00 O ATOM 304 CB ARG A 20 0.164 5.429 1.915 1.00 0.00 C ATOM 305 CG ARG A 20 0.189 4.519 3.149 1.00 0.00 C ATOM 306 CD ARG A 20 0.524 5.319 4.412 1.00 0.00 C ATOM 307 NE ARG A 20 -0.429 6.463 4.575 1.00 0.00 N ATOM 308 CZ ARG A 20 0.027 7.679 4.736 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.299 8.119 5.941 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.216 8.451 3.692 1.00 0.00 N ATOM 0 H ARG A 20 2.273 5.202 0.497 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.201 3.602 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.001 6.127 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.748 6.025 1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.780 4.034 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.926 3.729 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.474 4.669 5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.546 5.694 4.352 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.435 6.294 4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.155 7.514 6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.655 9.066 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.008 8.103 2.756 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.571 9.399 3.816 1.00 0.00 H new ATOM 324 N VAL A 21 0.040 6.178 -1.270 1.00 0.00 N ATOM 325 CA VAL A 21 -0.718 6.740 -2.451 1.00 0.00 C ATOM 326 C VAL A 21 -1.172 5.546 -3.349 1.00 0.00 C ATOM 327 O VAL A 21 -2.207 5.592 -3.988 1.00 0.00 O ATOM 328 CB VAL A 21 0.138 7.769 -3.254 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.055 7.099 -4.296 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.809 8.718 -3.988 1.00 0.00 C ATOM 0 H VAL A 21 0.972 6.566 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.591 7.289 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 21 0.774 8.294 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.626 7.863 -4.823 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.740 6.417 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.448 6.542 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.228 9.445 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.440 8.147 -4.669 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.435 9.239 -3.264 1.00 0.00 H new ATOM 340 N GLU A 22 -0.410 4.457 -3.311 1.00 0.00 N ATOM 341 CA GLU A 22 -0.750 3.194 -4.030 1.00 0.00 C ATOM 342 C GLU A 22 -2.070 2.676 -3.466 1.00 0.00 C ATOM 343 O GLU A 22 -3.044 2.526 -4.184 1.00 0.00 O ATOM 344 CB GLU A 22 0.337 2.174 -3.677 1.00 0.00 C ATOM 345 CG GLU A 22 1.294 1.968 -4.860 1.00 0.00 C ATOM 346 CD GLU A 22 2.301 3.128 -4.920 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.994 4.126 -5.554 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.360 2.997 -4.328 1.00 0.00 O ATOM 0 H GLU A 22 0.463 4.406 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.822 3.352 -5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.896 2.518 -2.806 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.123 1.224 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.822 1.021 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.730 1.915 -5.791 1.00 0.00 H new ATOM 355 N TRP A 23 -2.098 2.457 -2.156 1.00 0.00 N ATOM 356 CA TRP A 23 -3.340 2.016 -1.464 1.00 0.00 C ATOM 357 C TRP A 23 -4.390 3.072 -1.731 1.00 0.00 C ATOM 358 O TRP A 23 -5.481 2.776 -2.096 1.00 0.00 O ATOM 359 CB TRP A 23 -3.051 1.874 0.063 1.00 0.00 C ATOM 360 CG TRP A 23 -3.428 3.077 0.940 1.00 0.00 C ATOM 361 CD1 TRP A 23 -2.561 3.679 1.694 1.00 0.00 C ATOM 362 CD2 TRP A 23 -4.684 3.817 1.153 1.00 0.00 C ATOM 363 NE1 TRP A 23 -3.183 4.679 2.421 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.487 4.794 2.114 1.00 0.00 C ATOM 365 CE3 TRP A 23 -5.931 3.707 0.623 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -5.512 5.630 2.547 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -6.986 4.535 1.016 1.00 0.00 C ATOM 368 CH2 TRP A 23 -6.778 5.499 1.995 1.00 0.00 C ATOM 0 H TRP A 23 -1.292 2.572 -1.542 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.689 1.048 -1.825 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.586 0.999 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.987 1.675 0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.510 3.436 1.747 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.707 5.261 3.110 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.113 2.953 -0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.323 6.374 3.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.959 4.426 0.561 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.588 6.135 2.320 1.00 0.00 H new ATOM 379 N LEU A 24 -4.021 4.312 -1.535 1.00 0.00 N ATOM 380 CA LEU A 24 -4.915 5.473 -1.734 1.00 0.00 C ATOM 381 C LEU A 24 -5.674 5.333 -3.058 1.00 0.00 C ATOM 382 O LEU A 24 -6.826 5.719 -3.174 1.00 0.00 O ATOM 383 CB LEU A 24 -3.995 6.683 -1.750 1.00 0.00 C ATOM 384 CG LEU A 24 -4.682 7.975 -1.360 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.598 8.420 -2.504 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.483 7.771 -0.071 1.00 0.00 C ATOM 0 H LEU A 24 -3.083 4.569 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.670 5.558 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.163 6.505 -1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.572 6.794 -2.748 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.938 8.751 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.096 9.350 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.005 8.578 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.346 7.650 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.974 8.704 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.235 6.998 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.811 7.466 0.731 1.00 0.00 H new ATOM 398 N ARG A 25 -5.014 4.759 -4.039 1.00 0.00 N ATOM 399 CA ARG A 25 -5.617 4.549 -5.359 1.00 0.00 C ATOM 400 C ARG A 25 -6.568 3.287 -5.361 1.00 0.00 C ATOM 401 O ARG A 25 -7.485 3.235 -6.164 1.00 0.00 O ATOM 402 CB ARG A 25 -4.429 4.448 -6.378 1.00 0.00 C ATOM 403 CG ARG A 25 -4.397 3.131 -7.186 1.00 0.00 C ATOM 404 CD ARG A 25 -2.941 2.680 -7.408 1.00 0.00 C ATOM 405 NE ARG A 25 -2.134 3.788 -8.021 1.00 0.00 N ATOM 406 CZ ARG A 25 -0.967 4.112 -7.517 1.00 0.00 C ATOM 407 NH1 ARG A 25 0.098 3.424 -7.844 1.00 0.00 N ATOM 408 NH2 ARG A 25 -0.869 5.121 -6.687 1.00 0.00 N ATOM 0 H ARG A 25 -4.054 4.424 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.268 5.375 -5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.489 5.286 -7.073 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.490 4.551 -5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.949 2.356 -6.654 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.892 3.273 -8.147 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.498 2.382 -6.458 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.920 1.805 -8.058 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.494 4.291 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.019 2.638 -8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.006 3.674 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.700 5.655 -6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.038 5.373 -6.295 1.00 0.00 H new ATOM 422 N LYS A 26 -6.349 2.266 -4.498 1.00 0.00 N ATOM 423 CA LYS A 26 -7.240 1.028 -4.511 1.00 0.00 C ATOM 424 C LYS A 26 -7.365 0.273 -3.124 1.00 0.00 C ATOM 425 O LYS A 26 -7.650 -0.916 -3.112 1.00 0.00 O ATOM 426 CB LYS A 26 -6.658 0.056 -5.555 1.00 0.00 C ATOM 427 CG LYS A 26 -7.782 -0.509 -6.433 1.00 0.00 C ATOM 428 CD LYS A 26 -7.553 -2.007 -6.666 1.00 0.00 C ATOM 429 CE LYS A 26 -8.744 -2.600 -7.431 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.827 -4.070 -7.175 1.00 0.00 N ATOM 0 H LYS A 26 -5.602 2.249 -3.803 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.249 1.366 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.926 0.572 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.134 -0.758 -5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.747 -0.349 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.810 0.017 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.633 -2.161 -7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.430 -2.519 -5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.668 -2.114 -7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.632 -2.413 -8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.635 -4.468 -7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.950 -4.528 -7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.954 -4.238 -6.157 1.00 0.00 H new ATOM 444 N LYS A 27 -7.190 0.926 -1.973 1.00 0.00 N ATOM 445 CA LYS A 27 -7.331 0.213 -0.630 1.00 0.00 C ATOM 446 C LYS A 27 -8.715 0.533 -0.032 1.00 0.00 C ATOM 447 O LYS A 27 -9.361 -0.347 0.493 1.00 0.00 O ATOM 448 CB LYS A 27 -6.160 0.592 0.347 1.00 0.00 C ATOM 449 CG LYS A 27 -6.657 1.094 1.744 1.00 0.00 C ATOM 450 CD LYS A 27 -5.524 1.110 2.770 1.00 0.00 C ATOM 451 CE LYS A 27 -5.878 2.083 3.903 1.00 0.00 C ATOM 452 NZ LYS A 27 -4.689 2.299 4.779 1.00 0.00 N ATOM 0 H LYS A 27 -6.957 1.917 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.260 -0.864 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.518 -0.278 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.548 1.368 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.073 2.097 1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.461 0.449 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.367 0.109 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.591 1.412 2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.211 3.034 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.705 1.685 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.937 2.959 5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.390 1.391 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.911 2.698 4.216 1.00 0.00 H new ATOM 466 N LEU A 28 -9.178 1.776 -0.126 1.00 0.00 N ATOM 467 CA LEU A 28 -10.543 2.133 0.416 1.00 0.00 C ATOM 468 C LEU A 28 -11.626 1.391 -0.398 1.00 0.00 C ATOM 469 O LEU A 28 -12.645 0.996 0.143 1.00 0.00 O ATOM 470 CB LEU A 28 -10.764 3.654 0.325 1.00 0.00 C ATOM 471 CG LEU A 28 -11.351 4.179 1.643 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.229 4.407 2.661 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.075 5.504 1.389 1.00 0.00 C ATOM 0 H LEU A 28 -8.670 2.551 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.608 1.833 1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.819 4.155 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.439 3.883 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.053 3.444 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.654 4.779 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.711 3.466 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.523 5.138 2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.492 5.876 2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.370 6.233 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.880 5.347 0.671 1.00 0.00 H new ATOM 485 N GLN A 29 -11.385 1.166 -1.683 1.00 0.00 N ATOM 486 CA GLN A 29 -12.355 0.406 -2.540 1.00 0.00 C ATOM 487 C GLN A 29 -12.242 -1.099 -2.206 1.00 0.00 C ATOM 488 O GLN A 29 -13.226 -1.818 -2.246 1.00 0.00 O ATOM 489 CB GLN A 29 -12.010 0.613 -4.028 1.00 0.00 C ATOM 490 CG GLN A 29 -12.426 2.020 -4.491 1.00 0.00 C ATOM 491 CD GLN A 29 -11.364 3.056 -4.082 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.230 2.990 -4.515 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.683 4.016 -3.257 1.00 0.00 N ATOM 0 H GLN A 29 -10.547 1.483 -2.171 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.367 0.763 -2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.940 0.476 -4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.517 -0.139 -4.632 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.555 2.030 -5.573 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.388 2.284 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.632 4.078 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.983 4.704 -2.980 1.00 0.00 H new