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 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 146:sc= 0 (180deg=-0.015) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.184 (180deg=-0.0864) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 0.19 (180deg=-0.557) USER MOD Single : A 29 GLN : amide:sc= 0.0116 K(o=0.012,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.930 -5.135 -3.363 1.00 0.00 N ATOM 225 CA LEU A 15 4.399 -3.738 -3.279 1.00 0.00 C ATOM 226 C LEU A 15 5.547 -2.801 -2.872 1.00 0.00 C ATOM 227 O LEU A 15 6.153 -2.973 -1.822 1.00 0.00 O ATOM 228 CB LEU A 15 3.286 -3.671 -2.217 1.00 0.00 C ATOM 229 CG LEU A 15 2.080 -4.531 -2.633 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.167 -4.756 -1.423 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.293 -3.821 -3.741 1.00 0.00 C ATOM 0 HA LEU A 15 3.992 -3.437 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.671 -4.017 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.970 -2.637 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 15 2.437 -5.492 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.313 -5.365 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.723 -5.268 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.814 -3.795 -1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.440 -4.434 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.939 -2.857 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.940 -3.666 -4.605 1.00 0.00 H new ATOM 243 N ASN A 16 5.857 -1.833 -3.706 1.00 0.00 N ATOM 244 CA ASN A 16 6.986 -0.880 -3.408 1.00 0.00 C ATOM 245 C ASN A 16 6.486 0.309 -2.549 1.00 0.00 C ATOM 246 O ASN A 16 6.424 1.435 -3.015 1.00 0.00 O ATOM 247 CB ASN A 16 7.589 -0.378 -4.738 1.00 0.00 C ATOM 248 CG ASN A 16 8.310 -1.529 -5.453 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.482 -1.751 -5.235 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.656 -2.278 -6.303 1.00 0.00 N ATOM 0 H ASN A 16 5.374 -1.659 -4.588 1.00 0.00 H new ATOM 0 HA ASN A 16 7.756 -1.400 -2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.801 0.021 -5.377 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.287 0.437 -4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.132 -3.044 -6.779 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.670 -2.096 -6.490 1.00 0.00 H new ATOM 257 N SER A 17 6.152 0.045 -1.283 1.00 0.00 N ATOM 258 CA SER A 17 5.665 1.107 -0.312 1.00 0.00 C ATOM 259 C SER A 17 4.362 1.782 -0.805 1.00 0.00 C ATOM 260 O SER A 17 3.288 1.442 -0.336 1.00 0.00 O ATOM 261 CB SER A 17 6.767 2.155 -0.068 1.00 0.00 C ATOM 262 OG SER A 17 7.767 1.594 0.774 1.00 0.00 O ATOM 0 H SER A 17 6.200 -0.890 -0.877 1.00 0.00 H new ATOM 0 HA SER A 17 5.435 0.614 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.206 2.467 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.342 3.046 0.395 1.00 0.00 H new ATOM 0 HG SER A 17 8.472 2.257 0.931 1.00 0.00 H new ATOM 268 N MET A 18 4.446 2.723 -1.743 1.00 0.00 N ATOM 269 CA MET A 18 3.215 3.412 -2.276 1.00 0.00 C ATOM 270 C MET A 18 2.313 2.397 -3.003 1.00 0.00 C ATOM 271 O MET A 18 1.105 2.494 -2.915 1.00 0.00 O ATOM 272 CB MET A 18 3.615 4.538 -3.243 1.00 0.00 C ATOM 273 CG MET A 18 3.890 5.827 -2.458 1.00 0.00 C ATOM 274 SD MET A 18 2.321 6.575 -1.943 1.00 0.00 S ATOM 275 CE MET A 18 1.983 7.486 -3.469 1.00 0.00 C ATOM 0 H MET A 18 5.322 3.039 -2.159 1.00 0.00 H new ATOM 0 HA MET A 18 2.665 3.841 -1.439 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.503 4.248 -3.805 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.819 4.706 -3.968 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.504 5.608 -1.584 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.453 6.527 -3.075 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.908 7.514 -3.646 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.362 8.504 -3.377 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.475 6.990 -4.305 1.00 0.00 H new ATOM 285 N GLU A 19 2.879 1.405 -3.685 1.00 0.00 N ATOM 286 CA GLU A 19 2.020 0.368 -4.359 1.00 0.00 C ATOM 287 C GLU A 19 1.275 -0.449 -3.284 1.00 0.00 C ATOM 288 O GLU A 19 0.184 -0.921 -3.528 1.00 0.00 O ATOM 289 CB GLU A 19 2.866 -0.571 -5.236 1.00 0.00 C ATOM 290 CG GLU A 19 2.237 -0.686 -6.640 1.00 0.00 C ATOM 291 CD GLU A 19 0.808 -1.266 -6.561 1.00 0.00 C ATOM 292 OE1 GLU A 19 0.680 -2.477 -6.521 1.00 0.00 O ATOM 293 OE2 GLU A 19 -0.131 -0.483 -6.548 1.00 0.00 O ATOM 0 H GLU A 19 3.884 1.276 -3.799 1.00 0.00 H new ATOM 0 HA GLU A 19 1.304 0.876 -5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.884 -0.190 -5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.928 -1.556 -4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.209 0.296 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.858 -1.324 -7.269 1.00 0.00 H new ATOM 300 N ARG A 20 1.847 -0.588 -2.088 1.00 0.00 N ATOM 301 CA ARG A 20 1.167 -1.339 -0.985 1.00 0.00 C ATOM 302 C ARG A 20 -0.086 -0.571 -0.564 1.00 0.00 C ATOM 303 O ARG A 20 -1.182 -1.046 -0.756 1.00 0.00 O ATOM 304 CB ARG A 20 2.137 -1.514 0.198 1.00 0.00 C ATOM 305 CG ARG A 20 1.540 -2.450 1.267 1.00 0.00 C ATOM 306 CD ARG A 20 1.601 -1.786 2.657 1.00 0.00 C ATOM 307 NE ARG A 20 2.953 -1.169 2.889 1.00 0.00 N ATOM 308 CZ ARG A 20 3.914 -1.851 3.462 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.481 -2.849 2.827 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.315 -1.520 4.665 1.00 0.00 N ATOM 0 H ARG A 20 2.760 -0.206 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 20 0.872 -2.331 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.083 -1.921 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.355 -0.542 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.506 -2.687 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.089 -3.392 1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.828 -1.022 2.735 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.396 -2.527 3.430 1.00 0.00 H new ATOM 0 HE ARG A 20 3.124 -0.207 2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.174 -3.095 1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.229 -3.379 3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.879 -0.735 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.063 -2.047 5.116 1.00 0.00 H new ATOM 324 N VAL A 21 0.084 0.622 -0.041 1.00 0.00 N ATOM 325 CA VAL A 21 -1.085 1.488 0.366 1.00 0.00 C ATOM 326 C VAL A 21 -2.078 1.641 -0.829 1.00 0.00 C ATOM 327 O VAL A 21 -3.283 1.619 -0.632 1.00 0.00 O ATOM 328 CB VAL A 21 -0.534 2.867 0.811 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.311 3.481 -0.308 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.684 3.817 1.177 1.00 0.00 C ATOM 0 H VAL A 21 0.997 1.044 0.126 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.630 1.030 1.192 1.00 0.00 H new ATOM 0 HB VAL A 21 0.090 2.720 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.693 4.449 0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.146 2.819 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.304 3.612 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.276 4.779 1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.329 3.958 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.264 3.389 1.995 1.00 0.00 H new ATOM 340 N GLU A 22 -1.569 1.758 -2.057 1.00 0.00 N ATOM 341 CA GLU A 22 -2.456 1.872 -3.268 1.00 0.00 C ATOM 342 C GLU A 22 -3.202 0.543 -3.470 1.00 0.00 C ATOM 343 O GLU A 22 -4.372 0.552 -3.764 1.00 0.00 O ATOM 344 CB GLU A 22 -1.612 2.191 -4.516 1.00 0.00 C ATOM 345 CG GLU A 22 -2.472 2.920 -5.565 1.00 0.00 C ATOM 346 CD GLU A 22 -2.968 1.927 -6.623 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.223 1.646 -7.545 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.088 1.467 -6.494 1.00 0.00 O ATOM 0 H GLU A 22 -0.570 1.778 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.173 2.679 -3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.759 2.811 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.212 1.270 -4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.321 3.401 -5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.889 3.708 -6.040 1.00 0.00 H new ATOM 355 N TRP A 23 -2.532 -0.592 -3.279 1.00 0.00 N ATOM 356 CA TRP A 23 -3.193 -1.943 -3.417 1.00 0.00 C ATOM 357 C TRP A 23 -4.431 -2.011 -2.486 1.00 0.00 C ATOM 358 O TRP A 23 -5.458 -2.540 -2.874 1.00 0.00 O ATOM 359 CB TRP A 23 -2.158 -3.056 -3.058 1.00 0.00 C ATOM 360 CG TRP A 23 -2.824 -4.298 -2.518 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.671 -5.078 -3.207 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.740 -4.878 -1.191 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.092 -6.119 -2.407 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.549 -6.037 -1.148 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.042 -4.523 -0.037 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.661 -6.809 0.006 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.158 -5.287 1.125 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.965 -6.429 1.151 1.00 0.00 C ATOM 0 H TRP A 23 -1.544 -0.632 -3.031 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.529 -2.096 -4.443 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.579 -3.312 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.455 -2.672 -2.319 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.976 -4.915 -4.230 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.727 -6.857 -2.712 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.407 -3.650 -0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.281 -7.693 0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.619 -4.993 2.014 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.048 -7.014 2.055 1.00 0.00 H new ATOM 379 N LEU A 24 -4.335 -1.469 -1.278 1.00 0.00 N ATOM 380 CA LEU A 24 -5.502 -1.486 -0.327 1.00 0.00 C ATOM 381 C LEU A 24 -6.614 -0.584 -0.901 1.00 0.00 C ATOM 382 O LEU A 24 -7.760 -0.988 -0.991 1.00 0.00 O ATOM 383 CB LEU A 24 -5.079 -0.954 1.061 1.00 0.00 C ATOM 384 CG LEU A 24 -4.241 -1.994 1.841 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.797 -3.421 1.647 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.798 -1.949 1.356 1.00 0.00 C ATOM 0 H LEU A 24 -3.495 -1.017 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.859 -2.509 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.501 -0.038 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.967 -0.696 1.638 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.292 -1.745 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.186 -4.129 2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.825 -3.463 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.773 -3.680 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.207 -2.682 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.765 -2.180 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.389 -0.953 1.524 1.00 0.00 H new ATOM 398 N ARG A 25 -6.251 0.625 -1.328 1.00 0.00 N ATOM 399 CA ARG A 25 -7.233 1.583 -1.958 1.00 0.00 C ATOM 400 C ARG A 25 -7.818 0.928 -3.239 1.00 0.00 C ATOM 401 O ARG A 25 -9.007 1.012 -3.495 1.00 0.00 O ATOM 402 CB ARG A 25 -6.478 2.893 -2.294 1.00 0.00 C ATOM 403 CG ARG A 25 -7.317 3.823 -3.189 1.00 0.00 C ATOM 404 CD ARG A 25 -6.490 4.256 -4.407 1.00 0.00 C ATOM 405 NE ARG A 25 -6.285 3.089 -5.321 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.953 3.002 -6.443 1.00 0.00 C ATOM 407 NH1 ARG A 25 -8.206 2.621 -6.431 1.00 0.00 N ATOM 408 NH2 ARG A 25 -6.360 3.285 -7.576 1.00 0.00 N ATOM 0 H ARG A 25 -5.299 0.986 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.057 1.811 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.221 3.412 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.541 2.654 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.222 3.310 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.634 4.699 -2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.000 5.060 -4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.527 4.649 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.621 2.357 -5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.661 2.392 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.727 2.553 -7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.381 3.572 -7.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.877 3.218 -8.453 1.00 0.00 H new ATOM 422 N LYS A 26 -6.977 0.253 -4.010 1.00 0.00 N ATOM 423 CA LYS A 26 -7.415 -0.466 -5.255 1.00 0.00 C ATOM 424 C LYS A 26 -8.389 -1.587 -4.862 1.00 0.00 C ATOM 425 O LYS A 26 -9.381 -1.789 -5.518 1.00 0.00 O ATOM 426 CB LYS A 26 -6.180 -1.087 -5.935 1.00 0.00 C ATOM 427 CG LYS A 26 -6.257 -0.927 -7.456 1.00 0.00 C ATOM 428 CD LYS A 26 -5.237 -1.869 -8.122 1.00 0.00 C ATOM 429 CE LYS A 26 -3.885 -1.155 -8.316 1.00 0.00 C ATOM 430 NZ LYS A 26 -3.010 -1.357 -7.116 1.00 0.00 N ATOM 0 H LYS A 26 -5.979 0.173 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.903 0.229 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.275 -0.610 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.112 -2.144 -5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.263 -1.157 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.050 0.106 -7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.100 -2.758 -7.507 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.619 -2.204 -9.086 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.387 -1.541 -9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.049 -0.090 -8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.021 -1.163 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.305 -0.709 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.096 -2.339 -6.785 1.00 0.00 H new ATOM 444 N LYS A 27 -8.096 -2.298 -3.776 1.00 0.00 N ATOM 445 CA LYS A 27 -8.980 -3.409 -3.282 1.00 0.00 C ATOM 446 C LYS A 27 -10.400 -2.878 -2.998 1.00 0.00 C ATOM 447 O LYS A 27 -11.377 -3.505 -3.369 1.00 0.00 O ATOM 448 CB LYS A 27 -8.360 -4.002 -2.002 1.00 0.00 C ATOM 449 CG LYS A 27 -8.945 -5.389 -1.683 1.00 0.00 C ATOM 450 CD LYS A 27 -8.824 -6.350 -2.888 1.00 0.00 C ATOM 451 CE LYS A 27 -7.346 -6.613 -3.229 1.00 0.00 C ATOM 452 NZ LYS A 27 -6.896 -5.722 -4.351 1.00 0.00 N ATOM 0 H LYS A 27 -7.263 -2.144 -3.208 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.057 -4.185 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.280 -4.080 -2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.539 -3.329 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.426 -5.815 -0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.993 -5.286 -1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.323 -7.292 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.331 -5.922 -3.753 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.727 -6.439 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.212 -7.657 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.153 -6.201 -4.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.703 -5.512 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.521 -4.834 -3.960 1.00 0.00 H new ATOM 466 N LEU A 28 -10.512 -1.713 -2.377 1.00 0.00 N ATOM 467 CA LEU A 28 -11.863 -1.105 -2.106 1.00 0.00 C ATOM 468 C LEU A 28 -12.469 -0.642 -3.444 1.00 0.00 C ATOM 469 O LEU A 28 -13.644 -0.844 -3.704 1.00 0.00 O ATOM 470 CB LEU A 28 -11.714 0.109 -1.165 1.00 0.00 C ATOM 471 CG LEU A 28 -11.836 -0.297 0.317 1.00 0.00 C ATOM 472 CD1 LEU A 28 -13.222 -0.895 0.599 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.749 -1.317 0.691 1.00 0.00 C ATOM 0 H LEU A 28 -9.721 -1.159 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.511 -1.843 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.747 0.583 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.478 0.849 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.704 0.599 0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.290 -1.176 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.990 -0.156 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.371 -1.778 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.853 -1.591 1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.857 -2.207 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.765 -0.877 0.526 1.00 0.00 H new ATOM 485 N GLN A 29 -11.652 -0.045 -4.300 1.00 0.00 N ATOM 486 CA GLN A 29 -12.122 0.426 -5.646 1.00 0.00 C ATOM 487 C GLN A 29 -11.877 -0.680 -6.721 1.00 0.00 C ATOM 488 O GLN A 29 -11.587 -0.380 -7.869 1.00 0.00 O ATOM 489 CB GLN A 29 -11.338 1.704 -6.005 1.00 0.00 C ATOM 490 CG GLN A 29 -12.196 2.642 -6.866 1.00 0.00 C ATOM 491 CD GLN A 29 -11.675 2.654 -8.311 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.584 3.124 -8.570 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.409 2.153 -9.269 1.00 0.00 N ATOM 0 H GLN A 29 -10.666 0.135 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.191 0.637 -5.619 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.032 2.217 -5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.428 1.439 -6.543 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.236 2.315 -6.849 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.172 3.651 -6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.325 1.758 -9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.066 2.157 -10.230 1.00 0.00 H new ATOM 502 N ASP A 30 -11.990 -1.954 -6.354 1.00 0.00 N ATOM 503 CA ASP A 30 -11.758 -3.070 -7.337 1.00 0.00 C ATOM 504 C ASP A 30 -13.098 -3.510 -7.944 1.00 0.00 C ATOM 505 O ASP A 30 -13.232 -3.581 -9.154 1.00 0.00 O ATOM 506 CB ASP A 30 -11.092 -4.270 -6.621 1.00 0.00 C ATOM 507 CG ASP A 30 -9.700 -4.552 -7.213 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.626 -4.886 -8.386 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.730 -4.450 -6.477 1.00 0.00 O ATOM 0 H ASP A 30 -12.234 -2.260 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.100 -2.717 -8.131 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.004 -4.060 -5.555 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.721 -5.154 -6.721 1.00 0.00 H new