USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 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 Set 1.1: A 16 ASN : amide:sc= 0.516 K(o=1.1,f=0.53) USER MOD Set 1.2: A 17 SER OG : rot -83:sc= 0.589 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= 0.705 (180deg=0.0496) USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= -0.0272 (180deg=-0.337) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0.46) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 6.190 -5.083 -3.921 1.00 0.00 N ATOM 225 CA LEU A 15 5.356 -4.542 -2.799 1.00 0.00 C ATOM 226 C LEU A 15 6.217 -3.980 -1.634 1.00 0.00 C ATOM 227 O LEU A 15 7.053 -4.673 -1.077 1.00 0.00 O ATOM 228 CB LEU A 15 4.451 -5.679 -2.268 1.00 0.00 C ATOM 229 CG LEU A 15 3.231 -5.120 -1.509 1.00 0.00 C ATOM 230 CD1 LEU A 15 3.677 -4.534 -0.161 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.543 -4.032 -2.349 1.00 0.00 C ATOM 0 HA LEU A 15 4.763 -3.714 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.112 -6.295 -3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.027 -6.326 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 15 2.524 -5.930 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.810 -4.141 0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.146 -5.315 0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.392 -3.730 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.682 -3.643 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.247 -3.222 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.212 -4.459 -3.296 1.00 0.00 H new ATOM 243 N ASN A 16 5.955 -2.734 -1.237 1.00 0.00 N ATOM 244 CA ASN A 16 6.681 -2.094 -0.069 1.00 0.00 C ATOM 245 C ASN A 16 5.849 -0.924 0.511 1.00 0.00 C ATOM 246 O ASN A 16 5.452 -0.972 1.661 1.00 0.00 O ATOM 247 CB ASN A 16 8.070 -1.586 -0.498 1.00 0.00 C ATOM 248 CG ASN A 16 8.727 -0.762 0.622 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.569 0.439 0.679 1.00 0.00 O ATOM 250 ND2 ASN A 16 9.462 -1.361 1.519 1.00 0.00 N ATOM 0 H ASN A 16 5.261 -2.132 -1.680 1.00 0.00 H new ATOM 0 HA ASN A 16 6.811 -2.853 0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.708 -2.432 -0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.976 -0.975 -1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.900 -0.819 2.264 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.598 -2.371 1.475 1.00 0.00 H new ATOM 257 N SER A 17 5.613 0.126 -0.263 1.00 0.00 N ATOM 258 CA SER A 17 4.831 1.313 0.250 1.00 0.00 C ATOM 259 C SER A 17 3.946 1.878 -0.875 1.00 0.00 C ATOM 260 O SER A 17 2.731 1.832 -0.778 1.00 0.00 O ATOM 261 CB SER A 17 5.796 2.398 0.769 1.00 0.00 C ATOM 262 OG SER A 17 6.831 2.632 -0.184 1.00 0.00 O ATOM 0 H SER A 17 5.930 0.210 -1.229 1.00 0.00 H new ATOM 0 HA SER A 17 4.193 0.993 1.074 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.249 3.322 0.957 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.230 2.085 1.719 1.00 0.00 H new ATOM 0 HG SER A 17 7.539 1.964 -0.069 1.00 0.00 H new ATOM 268 N MET A 18 4.545 2.379 -1.950 1.00 0.00 N ATOM 269 CA MET A 18 3.743 2.919 -3.111 1.00 0.00 C ATOM 270 C MET A 18 2.969 1.769 -3.792 1.00 0.00 C ATOM 271 O MET A 18 1.913 1.984 -4.366 1.00 0.00 O ATOM 272 CB MET A 18 4.686 3.586 -4.127 1.00 0.00 C ATOM 273 CG MET A 18 3.941 4.689 -4.889 1.00 0.00 C ATOM 274 SD MET A 18 4.031 6.239 -3.957 1.00 0.00 S ATOM 275 CE MET A 18 3.114 7.265 -5.133 1.00 0.00 C ATOM 0 H MET A 18 5.556 2.435 -2.069 1.00 0.00 H new ATOM 0 HA MET A 18 3.032 3.658 -2.743 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.549 4.008 -3.612 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.065 2.841 -4.827 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.380 4.822 -5.878 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.900 4.402 -5.038 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.047 8.284 -4.752 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.631 7.270 -6.092 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.111 6.860 -5.264 1.00 0.00 H new ATOM 285 N GLU A 19 3.475 0.551 -3.702 1.00 0.00 N ATOM 286 CA GLU A 19 2.775 -0.630 -4.295 1.00 0.00 C ATOM 287 C GLU A 19 1.640 -1.073 -3.344 1.00 0.00 C ATOM 288 O GLU A 19 0.624 -1.565 -3.797 1.00 0.00 O ATOM 289 CB GLU A 19 3.765 -1.796 -4.481 1.00 0.00 C ATOM 290 CG GLU A 19 5.044 -1.325 -5.201 1.00 0.00 C ATOM 291 CD GLU A 19 6.224 -1.318 -4.216 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.261 -0.448 -3.355 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.067 -2.184 -4.336 1.00 0.00 O ATOM 0 H GLU A 19 4.355 0.331 -3.235 1.00 0.00 H new ATOM 0 HA GLU A 19 2.365 -0.354 -5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.024 -2.216 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.292 -2.592 -5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.263 -1.984 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.895 -0.326 -5.611 1.00 0.00 H new ATOM 300 N ARG A 20 1.809 -0.903 -2.027 1.00 0.00 N ATOM 301 CA ARG A 20 0.740 -1.323 -1.046 1.00 0.00 C ATOM 302 C ARG A 20 -0.133 -0.132 -0.577 1.00 0.00 C ATOM 303 O ARG A 20 -0.647 -0.134 0.534 1.00 0.00 O ATOM 304 CB ARG A 20 1.377 -2.032 0.168 1.00 0.00 C ATOM 305 CG ARG A 20 2.396 -1.118 0.867 1.00 0.00 C ATOM 306 CD ARG A 20 2.157 -1.128 2.380 1.00 0.00 C ATOM 307 NE ARG A 20 2.901 -2.269 3.001 1.00 0.00 N ATOM 308 CZ ARG A 20 3.427 -2.140 4.192 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.640 -1.665 4.320 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.736 -2.488 5.249 1.00 0.00 N ATOM 0 H ARG A 20 2.641 -0.493 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 20 0.081 -2.018 -1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.599 -2.322 0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.869 -2.948 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.409 -1.455 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.308 -0.102 0.483 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.487 -0.185 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.091 -1.220 2.589 1.00 0.00 H new ATOM 0 HE ARG A 20 2.998 -3.149 2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.173 -1.397 3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.053 -1.563 5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.792 -2.858 5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.142 -2.389 6.179 1.00 0.00 H new ATOM 324 N VAL A 21 -0.351 0.850 -1.428 1.00 0.00 N ATOM 325 CA VAL A 21 -1.246 1.999 -1.062 1.00 0.00 C ATOM 326 C VAL A 21 -2.375 2.048 -2.115 1.00 0.00 C ATOM 327 O VAL A 21 -3.533 1.949 -1.756 1.00 0.00 O ATOM 328 CB VAL A 21 -0.447 3.331 -0.962 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.469 3.523 -2.171 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.404 4.529 -0.857 1.00 0.00 C ATOM 0 H VAL A 21 0.054 0.904 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.681 1.858 -0.072 1.00 0.00 H new ATOM 0 HB VAL A 21 0.167 3.275 -0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.013 4.462 -2.070 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.178 2.697 -2.225 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.130 3.546 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.827 5.451 -0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.041 4.565 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.025 4.422 0.033 1.00 0.00 H new ATOM 340 N GLU A 22 -2.048 2.115 -3.409 1.00 0.00 N ATOM 341 CA GLU A 22 -3.114 2.078 -4.474 1.00 0.00 C ATOM 342 C GLU A 22 -3.737 0.662 -4.471 1.00 0.00 C ATOM 343 O GLU A 22 -4.932 0.517 -4.636 1.00 0.00 O ATOM 344 CB GLU A 22 -2.515 2.402 -5.858 1.00 0.00 C ATOM 345 CG GLU A 22 -3.599 2.309 -6.957 1.00 0.00 C ATOM 346 CD GLU A 22 -4.703 3.355 -6.727 1.00 0.00 C ATOM 347 OE1 GLU A 22 -5.641 3.058 -6.003 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.592 4.435 -7.281 1.00 0.00 O ATOM 0 H GLU A 22 -1.093 2.193 -3.760 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.877 2.828 -4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.085 3.403 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.704 1.709 -6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.145 2.463 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.034 1.310 -6.961 1.00 0.00 H new ATOM 355 N TRP A 23 -2.920 -0.367 -4.218 1.00 0.00 N ATOM 356 CA TRP A 23 -3.415 -1.793 -4.109 1.00 0.00 C ATOM 357 C TRP A 23 -4.610 -1.817 -3.150 1.00 0.00 C ATOM 358 O TRP A 23 -5.645 -2.364 -3.451 1.00 0.00 O ATOM 359 CB TRP A 23 -2.259 -2.637 -3.491 1.00 0.00 C ATOM 360 CG TRP A 23 -2.564 -4.116 -3.332 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.842 -5.067 -3.932 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.557 -4.837 -2.510 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.326 -6.311 -3.584 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.377 -6.219 -2.707 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.584 -4.449 -1.642 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.176 -7.160 -2.066 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.390 -5.393 -0.996 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.184 -6.748 -1.208 1.00 0.00 C ATOM 0 H TRP A 23 -1.914 -0.266 -4.082 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.710 -2.187 -5.081 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.374 -2.528 -4.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.010 -2.225 -2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.005 -4.888 -4.591 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.949 -7.191 -3.936 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.758 -3.398 -1.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.011 -8.214 -2.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.175 -5.065 -0.330 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.804 -7.477 -0.708 1.00 0.00 H new ATOM 379 N LEU A 24 -4.425 -1.216 -1.993 1.00 0.00 N ATOM 380 CA LEU A 24 -5.465 -1.172 -0.918 1.00 0.00 C ATOM 381 C LEU A 24 -6.550 -0.134 -1.262 1.00 0.00 C ATOM 382 O LEU A 24 -7.723 -0.375 -1.020 1.00 0.00 O ATOM 383 CB LEU A 24 -4.757 -0.826 0.419 1.00 0.00 C ATOM 384 CG LEU A 24 -3.786 -1.958 0.918 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.551 -3.263 1.191 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.652 -2.272 -0.088 1.00 0.00 C ATOM 0 H LEU A 24 -3.559 -0.737 -1.745 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.963 -2.138 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.193 0.099 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.511 -0.640 1.184 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.341 -1.572 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.855 -4.028 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.306 -3.089 1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.036 -3.599 0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.017 -3.061 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.085 -2.601 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.055 -1.375 -0.255 1.00 0.00 H new ATOM 398 N ARG A 25 -6.175 0.994 -1.853 1.00 0.00 N ATOM 399 CA ARG A 25 -7.185 2.038 -2.256 1.00 0.00 C ATOM 400 C ARG A 25 -8.143 1.464 -3.321 1.00 0.00 C ATOM 401 O ARG A 25 -9.297 1.838 -3.368 1.00 0.00 O ATOM 402 CB ARG A 25 -6.468 3.263 -2.840 1.00 0.00 C ATOM 403 CG ARG A 25 -6.100 4.237 -1.716 1.00 0.00 C ATOM 404 CD ARG A 25 -4.692 4.791 -1.952 1.00 0.00 C ATOM 405 NE ARG A 25 -4.761 5.993 -2.835 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.665 5.859 -4.133 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.496 5.625 -4.679 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.740 5.954 -4.878 1.00 0.00 N ATOM 0 H ARG A 25 -5.208 1.232 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.753 2.331 -1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.569 2.950 -3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.111 3.759 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.821 5.054 -1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.144 3.729 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.231 5.054 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.063 4.028 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.883 6.919 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.665 5.548 -4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.417 5.520 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.646 6.132 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.670 5.850 -5.890 1.00 0.00 H new ATOM 422 N LYS A 26 -7.680 0.543 -4.156 1.00 0.00 N ATOM 423 CA LYS A 26 -8.566 -0.073 -5.198 1.00 0.00 C ATOM 424 C LYS A 26 -8.870 -1.533 -4.793 1.00 0.00 C ATOM 425 O LYS A 26 -8.835 -2.453 -5.599 1.00 0.00 O ATOM 426 CB LYS A 26 -7.870 0.008 -6.572 1.00 0.00 C ATOM 427 CG LYS A 26 -8.779 0.741 -7.574 1.00 0.00 C ATOM 428 CD LYS A 26 -8.133 2.071 -8.000 1.00 0.00 C ATOM 429 CE LYS A 26 -8.888 3.259 -7.378 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.599 3.356 -5.913 1.00 0.00 N ATOM 0 H LYS A 26 -6.721 0.196 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.511 0.465 -5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.919 0.533 -6.478 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.646 -0.995 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.949 0.114 -8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.753 0.929 -7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.089 2.092 -7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.142 2.155 -9.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.594 4.184 -7.874 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.960 3.139 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.852 4.305 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.158 2.644 -5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.586 3.187 -5.747 1.00 0.00 H new ATOM 444 N LYS A 27 -9.186 -1.721 -3.527 1.00 0.00 N ATOM 445 CA LYS A 27 -9.523 -3.069 -2.975 1.00 0.00 C ATOM 446 C LYS A 27 -10.599 -2.875 -1.895 1.00 0.00 C ATOM 447 O LYS A 27 -11.678 -3.438 -1.978 1.00 0.00 O ATOM 448 CB LYS A 27 -8.259 -3.688 -2.357 1.00 0.00 C ATOM 449 CG LYS A 27 -7.963 -5.047 -3.004 1.00 0.00 C ATOM 450 CD LYS A 27 -6.969 -4.862 -4.163 1.00 0.00 C ATOM 451 CE LYS A 27 -7.061 -6.032 -5.148 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.351 -5.962 -5.908 1.00 0.00 N ATOM 0 H LYS A 27 -9.224 -0.969 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.892 -3.733 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.411 -3.018 -2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.393 -3.810 -1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.550 -5.731 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.886 -5.495 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.178 -3.926 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.955 -4.790 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.220 -6.002 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.998 -6.977 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.260 -6.496 -6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.115 -6.373 -5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.574 -4.969 -6.122 1.00 0.00 H new ATOM 466 N LEU A 28 -10.306 -2.046 -0.900 1.00 0.00 N ATOM 467 CA LEU A 28 -11.290 -1.752 0.190 1.00 0.00 C ATOM 468 C LEU A 28 -12.358 -0.772 -0.336 1.00 0.00 C ATOM 469 O LEU A 28 -13.525 -0.927 -0.035 1.00 0.00 O ATOM 470 CB LEU A 28 -10.564 -1.132 1.396 1.00 0.00 C ATOM 471 CG LEU A 28 -9.606 -2.165 2.019 1.00 0.00 C ATOM 472 CD1 LEU A 28 -8.226 -1.535 2.229 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.163 -2.637 3.365 1.00 0.00 C ATOM 0 H LEU A 28 -9.414 -1.561 -0.806 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.770 -2.679 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.007 -0.250 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.290 -0.802 2.139 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.513 -3.017 1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.553 -2.271 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.826 -1.207 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.315 -0.678 2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.484 -3.368 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.262 -1.784 4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.140 -3.095 3.214 1.00 0.00 H new ATOM 485 N GLN A 29 -11.974 0.220 -1.146 1.00 0.00 N ATOM 486 CA GLN A 29 -12.988 1.194 -1.707 1.00 0.00 C ATOM 487 C GLN A 29 -14.078 0.440 -2.503 1.00 0.00 C ATOM 488 O GLN A 29 -15.218 0.874 -2.543 1.00 0.00 O ATOM 489 CB GLN A 29 -12.298 2.206 -2.636 1.00 0.00 C ATOM 490 CG GLN A 29 -11.534 3.247 -1.804 1.00 0.00 C ATOM 491 CD GLN A 29 -11.172 4.453 -2.684 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.067 4.549 -3.183 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.060 5.388 -2.899 1.00 0.00 N ATOM 0 H GLN A 29 -11.011 0.389 -1.435 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.449 1.721 -0.872 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.611 1.688 -3.305 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.040 2.702 -3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.144 3.571 -0.961 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.629 2.802 -1.391 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.989 5.314 -2.484 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.824 6.191 -3.482 1.00 0.00 H new ATOM 502 N ASP A 30 -13.735 -0.687 -3.118 1.00 0.00 N ATOM 503 CA ASP A 30 -14.737 -1.490 -3.898 1.00 0.00 C ATOM 504 C ASP A 30 -15.771 -2.124 -2.940 1.00 0.00 C ATOM 505 O ASP A 30 -16.958 -2.104 -3.224 1.00 0.00 O ATOM 506 CB ASP A 30 -14.016 -2.603 -4.685 1.00 0.00 C ATOM 507 CG ASP A 30 -13.012 -1.989 -5.672 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.876 -1.785 -5.278 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.397 -1.733 -6.800 1.00 0.00 O ATOM 0 H ASP A 30 -12.794 -1.080 -3.107 1.00 0.00 H new ATOM 0 HA ASP A 30 -15.252 -0.828 -4.594 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.498 -3.269 -3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.745 -3.207 -5.225 1.00 0.00 H new