USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 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= -0.0243 X(o=-0.024,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 172:sc=-0.00447 (180deg=-0.0552) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 0.0306 (180deg=-0.0984) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.159) USER MOD Single : A 29 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.719 -5.815 -3.294 1.00 0.00 N ATOM 225 CA LEU A 15 4.516 -4.368 -3.616 1.00 0.00 C ATOM 226 C LEU A 15 5.693 -3.545 -3.027 1.00 0.00 C ATOM 227 O LEU A 15 6.765 -4.084 -2.792 1.00 0.00 O ATOM 228 CB LEU A 15 3.163 -3.923 -3.020 1.00 0.00 C ATOM 229 CG LEU A 15 2.013 -4.774 -3.587 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.790 -4.634 -2.685 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.663 -4.303 -5.006 1.00 0.00 C ATOM 0 HA LEU A 15 4.497 -4.205 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.190 -4.016 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.989 -2.871 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 15 2.323 -5.818 -3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.027 -5.236 -3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.037 -4.978 -1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.485 -3.588 -2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.848 -4.910 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.355 -3.258 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.537 -4.406 -5.649 1.00 0.00 H new ATOM 243 N ASN A 16 5.506 -2.251 -2.792 1.00 0.00 N ATOM 244 CA ASN A 16 6.609 -1.387 -2.229 1.00 0.00 C ATOM 245 C ASN A 16 6.096 0.048 -1.938 1.00 0.00 C ATOM 246 O ASN A 16 5.770 0.786 -2.848 1.00 0.00 O ATOM 247 CB ASN A 16 7.780 -1.321 -3.239 1.00 0.00 C ATOM 248 CG ASN A 16 8.863 -0.347 -2.747 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.710 -0.713 -1.957 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.868 0.887 -3.179 1.00 0.00 N ATOM 0 H ASN A 16 4.630 -1.759 -2.969 1.00 0.00 H new ATOM 0 HA ASN A 16 6.949 -1.829 -1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.209 -2.314 -3.372 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.410 -1.001 -4.213 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.582 1.539 -2.853 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.158 1.198 -3.842 1.00 0.00 H new ATOM 257 N SER A 17 6.080 0.435 -0.666 1.00 0.00 N ATOM 258 CA SER A 17 5.651 1.825 -0.225 1.00 0.00 C ATOM 259 C SER A 17 4.333 2.286 -0.917 1.00 0.00 C ATOM 260 O SER A 17 3.270 1.832 -0.533 1.00 0.00 O ATOM 261 CB SER A 17 6.805 2.813 -0.482 1.00 0.00 C ATOM 262 OG SER A 17 7.918 2.465 0.335 1.00 0.00 O ATOM 0 H SER A 17 6.354 -0.173 0.106 1.00 0.00 H new ATOM 0 HA SER A 17 5.431 1.798 0.842 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.091 2.790 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.483 3.831 -0.262 1.00 0.00 H new ATOM 0 HG SER A 17 8.653 3.092 0.171 1.00 0.00 H new ATOM 268 N MET A 18 4.391 3.165 -1.930 1.00 0.00 N ATOM 269 CA MET A 18 3.139 3.637 -2.642 1.00 0.00 C ATOM 270 C MET A 18 2.448 2.457 -3.348 1.00 0.00 C ATOM 271 O MET A 18 1.229 2.378 -3.384 1.00 0.00 O ATOM 272 CB MET A 18 3.502 4.709 -3.678 1.00 0.00 C ATOM 273 CG MET A 18 3.585 6.077 -2.992 1.00 0.00 C ATOM 274 SD MET A 18 3.784 7.368 -4.245 1.00 0.00 S ATOM 275 CE MET A 18 2.032 7.565 -4.653 1.00 0.00 C ATOM 0 H MET A 18 5.257 3.569 -2.286 1.00 0.00 H new ATOM 0 HA MET A 18 2.457 4.059 -1.904 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.456 4.468 -4.148 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.753 4.732 -4.470 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.683 6.258 -2.408 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.424 6.097 -2.297 1.00 0.00 H new ATOM 0 HE1 MET A 18 1.907 8.422 -5.314 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.671 6.666 -5.152 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.461 7.726 -3.738 1.00 0.00 H new ATOM 285 N GLU A 19 3.224 1.527 -3.874 1.00 0.00 N ATOM 286 CA GLU A 19 2.647 0.318 -4.546 1.00 0.00 C ATOM 287 C GLU A 19 1.940 -0.577 -3.495 1.00 0.00 C ATOM 288 O GLU A 19 1.095 -1.370 -3.849 1.00 0.00 O ATOM 289 CB GLU A 19 3.770 -0.478 -5.239 1.00 0.00 C ATOM 290 CG GLU A 19 4.357 0.331 -6.410 1.00 0.00 C ATOM 291 CD GLU A 19 5.630 1.069 -5.959 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.684 0.454 -5.962 1.00 0.00 O ATOM 293 OE2 GLU A 19 5.526 2.235 -5.608 1.00 0.00 O ATOM 0 H GLU A 19 4.243 1.560 -3.863 1.00 0.00 H new ATOM 0 HA GLU A 19 1.920 0.635 -5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.555 -0.712 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.379 -1.428 -5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.589 -0.334 -7.242 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.620 1.048 -6.772 1.00 0.00 H new ATOM 300 N ARG A 20 2.272 -0.443 -2.206 1.00 0.00 N ATOM 301 CA ARG A 20 1.612 -1.268 -1.137 1.00 0.00 C ATOM 302 C ARG A 20 0.766 -0.357 -0.186 1.00 0.00 C ATOM 303 O ARG A 20 0.664 -0.584 1.007 1.00 0.00 O ATOM 304 CB ARG A 20 2.708 -2.012 -0.354 1.00 0.00 C ATOM 305 CG ARG A 20 2.106 -3.207 0.396 1.00 0.00 C ATOM 306 CD ARG A 20 2.070 -2.894 1.894 1.00 0.00 C ATOM 307 NE ARG A 20 0.736 -3.260 2.456 1.00 0.00 N ATOM 308 CZ ARG A 20 0.520 -4.467 2.907 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.214 -5.427 2.072 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.617 -4.708 4.192 1.00 0.00 N ATOM 0 H ARG A 20 2.977 0.209 -1.862 1.00 0.00 H new ATOM 0 HA ARG A 20 0.931 -1.990 -1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.484 -2.356 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.185 -1.333 0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.100 -3.412 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.700 -4.103 0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.856 -3.447 2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.266 -1.834 2.058 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.010 -2.565 2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.145 -5.232 1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.045 -6.371 2.420 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.860 -3.955 4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.449 -5.649 4.549 1.00 0.00 H new ATOM 324 N VAL A 21 0.097 0.622 -0.747 1.00 0.00 N ATOM 325 CA VAL A 21 -0.828 1.526 0.041 1.00 0.00 C ATOM 326 C VAL A 21 -2.000 1.916 -0.895 1.00 0.00 C ATOM 327 O VAL A 21 -3.152 1.689 -0.562 1.00 0.00 O ATOM 328 CB VAL A 21 -0.069 2.755 0.602 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.702 3.469 -0.499 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.054 3.734 1.258 1.00 0.00 C ATOM 0 H VAL A 21 0.149 0.844 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.224 1.011 0.917 1.00 0.00 H new ATOM 0 HB VAL A 21 0.640 2.399 1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.226 4.328 -0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.425 2.783 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.008 3.808 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.508 4.593 1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.780 4.071 0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.575 3.234 2.075 1.00 0.00 H new ATOM 340 N GLU A 22 -1.701 2.404 -2.100 1.00 0.00 N ATOM 341 CA GLU A 22 -2.779 2.700 -3.113 1.00 0.00 C ATOM 342 C GLU A 22 -3.389 1.349 -3.559 1.00 0.00 C ATOM 343 O GLU A 22 -4.545 1.290 -3.945 1.00 0.00 O ATOM 344 CB GLU A 22 -2.167 3.401 -4.342 1.00 0.00 C ATOM 345 CG GLU A 22 -2.131 4.925 -4.138 1.00 0.00 C ATOM 346 CD GLU A 22 -1.057 5.308 -3.106 1.00 0.00 C ATOM 347 OE1 GLU A 22 0.116 5.194 -3.420 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.432 5.712 -2.019 1.00 0.00 O ATOM 0 H GLU A 22 -0.753 2.607 -2.417 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.537 3.349 -2.676 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.157 3.028 -4.514 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.751 3.162 -5.231 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.924 5.420 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.107 5.276 -3.802 1.00 0.00 H new ATOM 355 N TRP A 23 -2.608 0.260 -3.477 1.00 0.00 N ATOM 356 CA TRP A 23 -3.099 -1.108 -3.850 1.00 0.00 C ATOM 357 C TRP A 23 -4.362 -1.462 -3.037 1.00 0.00 C ATOM 358 O TRP A 23 -5.272 -2.063 -3.563 1.00 0.00 O ATOM 359 CB TRP A 23 -1.943 -2.132 -3.627 1.00 0.00 C ATOM 360 CG TRP A 23 -1.935 -2.797 -2.262 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.446 -2.282 -1.127 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.405 -4.112 -1.907 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.581 -3.226 -0.115 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.160 -4.356 -0.550 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.010 -5.091 -2.628 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -2.502 -5.550 0.067 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.375 -6.294 -2.029 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.118 -6.529 -0.679 1.00 0.00 C ATOM 0 H TRP A 23 -1.639 0.283 -3.160 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.385 -1.138 -4.901 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.009 -2.906 -4.392 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.991 -1.621 -3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.018 -1.297 -1.016 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.275 -3.077 0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.210 -4.935 -3.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.289 -5.709 1.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.864 -7.056 -2.618 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.399 -7.468 -0.224 1.00 0.00 H new ATOM 379 N LEU A 24 -4.415 -1.068 -1.770 1.00 0.00 N ATOM 380 CA LEU A 24 -5.614 -1.356 -0.907 1.00 0.00 C ATOM 381 C LEU A 24 -6.761 -0.384 -1.239 1.00 0.00 C ATOM 382 O LEU A 24 -7.919 -0.734 -1.100 1.00 0.00 O ATOM 383 CB LEU A 24 -5.228 -1.216 0.576 1.00 0.00 C ATOM 384 CG LEU A 24 -4.162 -2.259 0.883 1.00 0.00 C ATOM 385 CD1 LEU A 24 -3.400 -1.919 2.149 1.00 0.00 C ATOM 386 CD2 LEU A 24 -4.782 -3.646 1.018 1.00 0.00 C ATOM 0 H LEU A 24 -3.669 -0.555 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.951 -2.374 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.851 -0.214 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.100 -1.363 1.213 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.462 -2.259 0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.647 -2.685 2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.912 -0.952 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.092 -1.876 2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.001 -4.374 1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.511 -3.641 1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.278 -3.915 0.085 1.00 0.00 H new ATOM 398 N ARG A 25 -6.442 0.830 -1.678 1.00 0.00 N ATOM 399 CA ARG A 25 -7.497 1.841 -2.037 1.00 0.00 C ATOM 400 C ARG A 25 -8.412 1.282 -3.154 1.00 0.00 C ATOM 401 O ARG A 25 -9.624 1.395 -3.064 1.00 0.00 O ATOM 402 CB ARG A 25 -6.815 3.140 -2.501 1.00 0.00 C ATOM 403 CG ARG A 25 -7.666 4.341 -2.092 1.00 0.00 C ATOM 404 CD ARG A 25 -7.064 5.635 -2.650 1.00 0.00 C ATOM 405 NE ARG A 25 -6.175 6.262 -1.619 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.872 6.204 -1.741 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.249 7.070 -2.504 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.194 5.285 -1.101 1.00 0.00 N ATOM 0 H ARG A 25 -5.484 1.158 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.114 2.051 -1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.821 3.219 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.683 3.127 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.684 4.217 -2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.726 4.399 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.495 5.422 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.859 6.327 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.588 6.737 -0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.779 7.786 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.235 7.027 -2.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.680 4.613 -0.507 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.179 5.240 -1.197 1.00 0.00 H new ATOM 422 N LYS A 26 -7.845 0.647 -4.176 1.00 0.00 N ATOM 423 CA LYS A 26 -8.687 0.043 -5.269 1.00 0.00 C ATOM 424 C LYS A 26 -9.113 -1.374 -4.844 1.00 0.00 C ATOM 425 O LYS A 26 -10.251 -1.736 -5.015 1.00 0.00 O ATOM 426 CB LYS A 26 -7.904 -0.024 -6.596 1.00 0.00 C ATOM 427 CG LYS A 26 -8.769 0.539 -7.742 1.00 0.00 C ATOM 428 CD LYS A 26 -9.476 -0.600 -8.505 1.00 0.00 C ATOM 429 CE LYS A 26 -10.944 -0.713 -8.054 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.762 -1.371 -9.121 1.00 0.00 N ATOM 0 H LYS A 26 -6.839 0.525 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.565 0.669 -5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.979 0.547 -6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.624 -1.055 -6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.511 1.228 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.144 1.110 -8.429 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.431 -0.411 -9.578 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.959 -1.543 -8.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.005 -1.289 -7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.343 0.278 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.772 -1.204 -8.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.508 -0.973 -10.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.575 -2.394 -9.120 1.00 0.00 H new ATOM 444 N LYS A 27 -8.199 -2.159 -4.279 1.00 0.00 N ATOM 445 CA LYS A 27 -8.511 -3.567 -3.809 1.00 0.00 C ATOM 446 C LYS A 27 -9.755 -3.569 -2.881 1.00 0.00 C ATOM 447 O LYS A 27 -10.620 -4.418 -3.024 1.00 0.00 O ATOM 448 CB LYS A 27 -7.249 -4.107 -3.089 1.00 0.00 C ATOM 449 CG LYS A 27 -7.538 -5.243 -2.088 1.00 0.00 C ATOM 450 CD LYS A 27 -6.895 -4.873 -0.739 1.00 0.00 C ATOM 451 CE LYS A 27 -6.198 -6.078 -0.094 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.137 -7.239 0.041 1.00 0.00 N ATOM 0 H LYS A 27 -7.232 -1.874 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.755 -4.214 -4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.542 -4.466 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.765 -3.286 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.613 -5.382 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.133 -6.186 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.172 -4.071 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.660 -4.491 -0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.339 -6.370 -0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.817 -5.798 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.732 -7.938 0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.050 -6.906 0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.281 -7.679 -0.890 1.00 0.00 H new ATOM 466 N LEU A 28 -9.855 -2.626 -1.955 1.00 0.00 N ATOM 467 CA LEU A 28 -11.050 -2.566 -1.036 1.00 0.00 C ATOM 468 C LEU A 28 -12.302 -2.162 -1.837 1.00 0.00 C ATOM 469 O LEU A 28 -13.355 -2.751 -1.662 1.00 0.00 O ATOM 470 CB LEU A 28 -10.802 -1.545 0.090 1.00 0.00 C ATOM 471 CG LEU A 28 -11.793 -1.782 1.242 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.141 -2.659 2.316 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.193 -0.439 1.863 1.00 0.00 C ATOM 0 H LEU A 28 -9.159 -1.897 -1.799 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.206 -3.550 -0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.779 -1.635 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.915 -0.532 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.678 -2.283 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.847 -2.824 3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.859 -3.618 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.252 -2.160 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.895 -0.610 2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.305 0.063 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.664 0.187 1.105 1.00 0.00 H new ATOM 485 N GLN A 29 -12.189 -1.185 -2.725 1.00 0.00 N ATOM 486 CA GLN A 29 -13.370 -0.764 -3.556 1.00 0.00 C ATOM 487 C GLN A 29 -13.342 -1.473 -4.936 1.00 0.00 C ATOM 488 O GLN A 29 -13.860 -0.956 -5.915 1.00 0.00 O ATOM 489 CB GLN A 29 -13.350 0.770 -3.736 1.00 0.00 C ATOM 490 CG GLN A 29 -13.572 1.475 -2.383 1.00 0.00 C ATOM 491 CD GLN A 29 -14.905 1.032 -1.752 1.00 0.00 C ATOM 492 OE1 GLN A 29 -15.960 1.479 -2.155 1.00 0.00 O ATOM 493 NE2 GLN A 29 -14.900 0.161 -0.777 1.00 0.00 N ATOM 0 H GLN A 29 -11.330 -0.666 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.289 -1.053 -3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.396 1.080 -4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -14.126 1.070 -4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.749 1.243 -1.707 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.573 2.556 -2.526 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.016 -0.217 -0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.780 -0.141 -0.358 1.00 0.00 H new ATOM 502 N ASP A 30 -12.767 -2.672 -5.014 1.00 0.00 N ATOM 503 CA ASP A 30 -12.726 -3.426 -6.306 1.00 0.00 C ATOM 504 C ASP A 30 -14.064 -4.145 -6.457 1.00 0.00 C ATOM 505 O ASP A 30 -14.782 -3.904 -7.405 1.00 0.00 O ATOM 506 CB ASP A 30 -11.565 -4.444 -6.305 1.00 0.00 C ATOM 507 CG ASP A 30 -10.570 -4.104 -7.420 1.00 0.00 C ATOM 508 OD1 ASP A 30 -10.918 -4.281 -8.577 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.478 -3.670 -7.099 1.00 0.00 O ATOM 0 H ASP A 30 -12.327 -3.150 -4.228 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.560 -2.743 -7.140 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.060 -4.431 -5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.954 -5.452 -6.448 1.00 0.00 H new