USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= -0.489 (180deg=-0.651) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0452 K(o=-0.045,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.577 -4.310 -4.480 1.00 0.00 N ATOM 225 CA LEU A 15 3.644 -4.023 -3.332 1.00 0.00 C ATOM 226 C LEU A 15 4.445 -3.936 -2.025 1.00 0.00 C ATOM 227 O LEU A 15 4.484 -4.863 -1.228 1.00 0.00 O ATOM 228 CB LEU A 15 2.525 -5.081 -3.251 1.00 0.00 C ATOM 229 CG LEU A 15 1.590 -4.936 -4.465 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.483 -5.983 -4.386 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.954 -3.538 -4.486 1.00 0.00 C ATOM 0 HA LEU A 15 3.157 -3.062 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.957 -6.081 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.960 -4.958 -2.327 1.00 0.00 H new ATOM 0 HG LEU A 15 2.175 -5.079 -5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.178 -5.879 -5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.924 -6.980 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.089 -5.839 -3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.296 -3.451 -5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.377 -3.387 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.737 -2.783 -4.549 1.00 0.00 H new ATOM 243 N ASN A 16 5.096 -2.805 -1.824 1.00 0.00 N ATOM 244 CA ASN A 16 5.931 -2.590 -0.593 1.00 0.00 C ATOM 245 C ASN A 16 5.410 -1.362 0.179 1.00 0.00 C ATOM 246 O ASN A 16 4.959 -1.492 1.305 1.00 0.00 O ATOM 247 CB ASN A 16 7.411 -2.378 -0.987 1.00 0.00 C ATOM 248 CG ASN A 16 7.872 -3.446 -1.996 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.346 -3.115 -3.061 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.752 -4.717 -1.709 1.00 0.00 N ATOM 0 H ASN A 16 5.082 -2.015 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 16 5.860 -3.471 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.537 -1.385 -1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.038 -2.420 -0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.057 -5.422 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.354 -5.002 -0.814 1.00 0.00 H new ATOM 257 N SER A 17 5.463 -0.179 -0.419 1.00 0.00 N ATOM 258 CA SER A 17 4.970 1.066 0.270 1.00 0.00 C ATOM 259 C SER A 17 4.149 1.903 -0.724 1.00 0.00 C ATOM 260 O SER A 17 2.943 2.015 -0.578 1.00 0.00 O ATOM 261 CB SER A 17 6.164 1.876 0.798 1.00 0.00 C ATOM 262 OG SER A 17 6.749 1.189 1.898 1.00 0.00 O ATOM 0 H SER A 17 5.829 -0.028 -1.359 1.00 0.00 H new ATOM 0 HA SER A 17 4.337 0.794 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.902 2.015 0.008 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.837 2.869 1.107 1.00 0.00 H new ATOM 0 HG SER A 17 7.512 1.703 2.236 1.00 0.00 H new ATOM 268 N MET A 18 4.785 2.459 -1.750 1.00 0.00 N ATOM 269 CA MET A 18 4.041 3.263 -2.788 1.00 0.00 C ATOM 270 C MET A 18 3.147 2.318 -3.629 1.00 0.00 C ATOM 271 O MET A 18 2.088 2.711 -4.087 1.00 0.00 O ATOM 272 CB MET A 18 5.044 3.982 -3.706 1.00 0.00 C ATOM 273 CG MET A 18 4.375 5.195 -4.367 1.00 0.00 C ATOM 274 SD MET A 18 4.913 5.314 -6.092 1.00 0.00 S ATOM 275 CE MET A 18 4.735 7.106 -6.266 1.00 0.00 C ATOM 0 H MET A 18 5.790 2.387 -1.908 1.00 0.00 H new ATOM 0 HA MET A 18 3.417 4.005 -2.291 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.911 4.304 -3.129 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.407 3.295 -4.471 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.290 5.097 -4.319 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.637 6.106 -3.829 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.020 7.404 -7.275 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.698 7.388 -6.084 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.380 7.607 -5.544 1.00 0.00 H new ATOM 285 N GLU A 19 3.560 1.073 -3.803 1.00 0.00 N ATOM 286 CA GLU A 19 2.739 0.076 -4.569 1.00 0.00 C ATOM 287 C GLU A 19 1.623 -0.449 -3.641 1.00 0.00 C ATOM 288 O GLU A 19 0.492 -0.610 -4.068 1.00 0.00 O ATOM 289 CB GLU A 19 3.621 -1.101 -5.027 1.00 0.00 C ATOM 290 CG GLU A 19 4.915 -0.608 -5.697 1.00 0.00 C ATOM 291 CD GLU A 19 6.126 -1.199 -4.968 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.398 -0.765 -3.856 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.752 -2.081 -5.531 1.00 0.00 O ATOM 0 H GLU A 19 4.441 0.707 -3.441 1.00 0.00 H new ATOM 0 HA GLU A 19 2.310 0.553 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.869 -1.726 -4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.063 -1.725 -5.725 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.929 -0.903 -6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.958 0.481 -5.672 1.00 0.00 H new ATOM 300 N ARG A 20 1.943 -0.714 -2.371 1.00 0.00 N ATOM 301 CA ARG A 20 0.917 -1.235 -1.397 1.00 0.00 C ATOM 302 C ARG A 20 -0.221 -0.232 -1.201 1.00 0.00 C ATOM 303 O ARG A 20 -1.362 -0.580 -1.400 1.00 0.00 O ATOM 304 CB ARG A 20 1.571 -1.554 -0.043 1.00 0.00 C ATOM 305 CG ARG A 20 2.203 -2.948 -0.096 1.00 0.00 C ATOM 306 CD ARG A 20 1.621 -3.841 1.000 1.00 0.00 C ATOM 307 NE ARG A 20 1.814 -5.274 0.618 1.00 0.00 N ATOM 308 CZ ARG A 20 0.799 -6.098 0.601 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.079 -6.226 -0.488 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.503 -6.790 1.674 1.00 0.00 N ATOM 0 H ARG A 20 2.876 -0.588 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 20 0.499 -2.151 -1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.330 -0.808 0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.826 -1.511 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.025 -3.398 -1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.283 -2.869 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.111 -3.636 1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.561 -3.628 1.135 1.00 0.00 H new ATOM 0 HE ARG A 20 2.744 -5.611 0.369 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.311 -5.683 -1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.713 -6.868 -0.503 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.064 -6.685 2.519 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.288 -7.434 1.664 1.00 0.00 H new ATOM 324 N VAL A 21 0.085 0.998 -0.833 1.00 0.00 N ATOM 325 CA VAL A 21 -0.975 2.069 -0.638 1.00 0.00 C ATOM 326 C VAL A 21 -1.967 2.091 -1.845 1.00 0.00 C ATOM 327 O VAL A 21 -3.165 2.234 -1.657 1.00 0.00 O ATOM 328 CB VAL A 21 -0.266 3.435 -0.486 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.599 3.707 -1.723 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.294 4.562 -0.311 1.00 0.00 C ATOM 0 H VAL A 21 1.038 1.315 -0.655 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.557 1.854 0.258 1.00 0.00 H new ATOM 0 HB VAL A 21 0.367 3.404 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.098 4.670 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.347 2.921 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.032 3.724 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.775 5.515 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.946 4.598 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.892 4.374 0.581 1.00 0.00 H new ATOM 340 N GLU A 22 -1.466 1.908 -3.067 1.00 0.00 N ATOM 341 CA GLU A 22 -2.350 1.869 -4.285 1.00 0.00 C ATOM 342 C GLU A 22 -3.200 0.581 -4.229 1.00 0.00 C ATOM 343 O GLU A 22 -4.397 0.624 -4.469 1.00 0.00 O ATOM 344 CB GLU A 22 -1.466 1.885 -5.550 1.00 0.00 C ATOM 345 CG GLU A 22 -2.318 1.726 -6.824 1.00 0.00 C ATOM 346 CD GLU A 22 -2.184 0.295 -7.366 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.176 0.008 -7.992 1.00 0.00 O ATOM 348 OE2 GLU A 22 -3.090 -0.491 -7.145 1.00 0.00 O ATOM 0 H GLU A 22 -0.473 1.784 -3.263 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.012 2.735 -4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.908 2.820 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.733 1.080 -5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.363 1.944 -6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.996 2.442 -7.580 1.00 0.00 H new ATOM 355 N TRP A 23 -2.584 -0.548 -3.879 1.00 0.00 N ATOM 356 CA TRP A 23 -3.326 -1.853 -3.752 1.00 0.00 C ATOM 357 C TRP A 23 -4.488 -1.676 -2.746 1.00 0.00 C ATOM 358 O TRP A 23 -5.594 -2.100 -3.015 1.00 0.00 O ATOM 359 CB TRP A 23 -2.338 -2.970 -3.270 1.00 0.00 C ATOM 360 CG TRP A 23 -3.027 -4.000 -2.397 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.038 -4.791 -2.793 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.802 -4.317 -0.996 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.431 -5.596 -1.747 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.701 -5.340 -0.613 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.913 -3.834 -0.036 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.715 -5.858 0.679 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -1.930 -4.345 1.265 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.827 -5.355 1.625 1.00 0.00 C ATOM 0 H TRP A 23 -1.586 -0.611 -3.676 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.737 -2.149 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.899 -3.465 -4.137 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.518 -2.514 -2.715 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.476 -4.795 -3.780 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.172 -6.295 -1.807 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.207 -3.060 -0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.408 -6.642 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.242 -3.955 2.001 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.831 -5.743 2.633 1.00 0.00 H new ATOM 379 N LEU A 24 -4.226 -1.065 -1.594 1.00 0.00 N ATOM 380 CA LEU A 24 -5.299 -0.867 -0.555 1.00 0.00 C ATOM 381 C LEU A 24 -6.488 -0.100 -1.162 1.00 0.00 C ATOM 382 O LEU A 24 -7.627 -0.453 -0.931 1.00 0.00 O ATOM 383 CB LEU A 24 -4.753 -0.068 0.650 1.00 0.00 C ATOM 384 CG LEU A 24 -3.973 -0.970 1.636 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.598 -2.379 1.742 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.531 -1.099 1.161 1.00 0.00 C ATOM 0 H LEU A 24 -3.311 -0.697 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.625 -1.850 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.100 0.728 0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.581 0.411 1.173 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.015 -0.507 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.021 -2.981 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.626 -2.295 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.589 -2.856 0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.976 -1.734 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.514 -1.544 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.070 -0.112 1.125 1.00 0.00 H new ATOM 398 N ARG A 25 -6.215 0.933 -1.952 1.00 0.00 N ATOM 399 CA ARG A 25 -7.308 1.733 -2.613 1.00 0.00 C ATOM 400 C ARG A 25 -8.156 0.818 -3.520 1.00 0.00 C ATOM 401 O ARG A 25 -9.374 0.882 -3.495 1.00 0.00 O ATOM 402 CB ARG A 25 -6.678 2.855 -3.453 1.00 0.00 C ATOM 403 CG ARG A 25 -6.362 4.056 -2.555 1.00 0.00 C ATOM 404 CD ARG A 25 -5.034 4.686 -2.987 1.00 0.00 C ATOM 405 NE ARG A 25 -4.451 5.440 -1.839 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.679 6.723 -1.707 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.885 7.591 -2.288 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.700 7.134 -0.997 1.00 0.00 N ATOM 0 H ARG A 25 -5.270 1.254 -2.165 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.952 2.166 -1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.767 2.496 -3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.360 3.153 -4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.163 4.792 -2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.304 3.739 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.342 3.912 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.193 5.355 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.872 4.954 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.092 7.266 -2.841 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.061 8.591 -2.187 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.315 6.455 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.880 8.133 -0.893 1.00 0.00 H new ATOM 422 N LYS A 26 -7.516 -0.049 -4.296 1.00 0.00 N ATOM 423 CA LYS A 26 -8.268 -0.999 -5.191 1.00 0.00 C ATOM 424 C LYS A 26 -8.959 -2.081 -4.338 1.00 0.00 C ATOM 425 O LYS A 26 -10.092 -2.435 -4.597 1.00 0.00 O ATOM 426 CB LYS A 26 -7.295 -1.669 -6.178 1.00 0.00 C ATOM 427 CG LYS A 26 -7.229 -0.860 -7.481 1.00 0.00 C ATOM 428 CD LYS A 26 -6.169 0.243 -7.361 1.00 0.00 C ATOM 429 CE LYS A 26 -6.843 1.589 -7.066 1.00 0.00 C ATOM 430 NZ LYS A 26 -5.806 2.591 -6.682 1.00 0.00 N ATOM 0 H LYS A 26 -6.501 -0.135 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.020 -0.441 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.303 -1.738 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.622 -2.687 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.988 -1.518 -8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.203 -0.419 -7.694 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.465 -0.003 -6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.595 0.309 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.390 1.934 -7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.570 1.475 -6.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.269 3.473 -6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.236 2.217 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.189 2.782 -7.497 1.00 0.00 H new ATOM 444 N LYS A 27 -8.280 -2.589 -3.317 1.00 0.00 N ATOM 445 CA LYS A 27 -8.868 -3.639 -2.416 1.00 0.00 C ATOM 446 C LYS A 27 -10.099 -3.081 -1.663 1.00 0.00 C ATOM 447 O LYS A 27 -11.073 -3.790 -1.470 1.00 0.00 O ATOM 448 CB LYS A 27 -7.797 -4.097 -1.408 1.00 0.00 C ATOM 449 CG LYS A 27 -8.199 -5.434 -0.766 1.00 0.00 C ATOM 450 CD LYS A 27 -8.065 -6.582 -1.786 1.00 0.00 C ATOM 451 CE LYS A 27 -9.437 -6.917 -2.402 1.00 0.00 C ATOM 452 NZ LYS A 27 -10.156 -7.913 -1.551 1.00 0.00 N ATOM 0 H LYS A 27 -7.329 -2.311 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.192 -4.487 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.836 -4.203 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.669 -3.339 -0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.568 -5.633 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.226 -5.377 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.366 -6.298 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.654 -7.465 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.033 -6.009 -2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.305 -7.316 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.080 -8.131 -1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.592 -8.784 -1.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.298 -7.518 -0.599 1.00 0.00 H new ATOM 466 N LEU A 28 -10.060 -1.820 -1.256 1.00 0.00 N ATOM 467 CA LEU A 28 -11.223 -1.191 -0.536 1.00 0.00 C ATOM 468 C LEU A 28 -12.415 -1.063 -1.502 1.00 0.00 C ATOM 469 O LEU A 28 -13.538 -1.390 -1.151 1.00 0.00 O ATOM 470 CB LEU A 28 -10.827 0.208 -0.030 1.00 0.00 C ATOM 471 CG LEU A 28 -9.939 0.086 1.217 1.00 0.00 C ATOM 472 CD1 LEU A 28 -9.052 1.328 1.338 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.819 -0.031 2.465 1.00 0.00 C ATOM 0 H LEU A 28 -9.263 -1.199 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.502 -1.817 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.296 0.750 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.721 0.785 0.206 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.313 -0.802 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.422 1.240 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.423 1.413 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.679 2.216 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.187 -0.118 3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.446 0.856 2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.451 -0.915 2.383 1.00 0.00 H new ATOM 485 N GLN A 29 -12.168 -0.607 -2.725 1.00 0.00 N ATOM 486 CA GLN A 29 -13.269 -0.469 -3.740 1.00 0.00 C ATOM 487 C GLN A 29 -13.607 -1.835 -4.411 1.00 0.00 C ATOM 488 O GLN A 29 -14.557 -1.911 -5.171 1.00 0.00 O ATOM 489 CB GLN A 29 -12.866 0.575 -4.808 1.00 0.00 C ATOM 490 CG GLN A 29 -11.729 0.043 -5.697 1.00 0.00 C ATOM 491 CD GLN A 29 -11.202 1.164 -6.599 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.149 1.715 -6.348 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.890 1.525 -7.649 1.00 0.00 N ATOM 0 H GLN A 29 -11.245 -0.326 -3.057 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.167 -0.130 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.730 0.821 -5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.550 1.497 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.922 -0.345 -5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.090 -0.786 -6.306 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.775 1.064 -7.862 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.543 2.268 -8.256 1.00 0.00 H new ATOM 502 N ASP A 30 -12.851 -2.906 -4.137 1.00 0.00 N ATOM 503 CA ASP A 30 -13.141 -4.254 -4.755 1.00 0.00 C ATOM 504 C ASP A 30 -14.554 -4.713 -4.354 1.00 0.00 C ATOM 505 O ASP A 30 -15.382 -4.968 -5.209 1.00 0.00 O ATOM 506 CB ASP A 30 -12.111 -5.296 -4.267 1.00 0.00 C ATOM 507 CG ASP A 30 -11.096 -5.608 -5.374 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.489 -6.205 -6.364 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.939 -5.264 -5.203 1.00 0.00 O ATOM 0 H ASP A 30 -12.047 -2.892 -3.509 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.076 -4.165 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.592 -4.918 -3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.624 -6.210 -3.967 1.00 0.00 H new