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 Single : A 16 ASN : amide:sc= -0.0592 X(o=-0.059,f=-0.31) USER MOD Single : A 17 SER OG : rot 180:sc= 0.157 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -149:sc= 0.226 (180deg=-1.28) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 0.0688 (180deg=-0.594) USER MOD Single : A 29 GLN : amide:sc= -0.046 X(o=-0.046,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.982 -4.177 -4.514 1.00 0.00 N ATOM 225 CA LEU A 15 3.925 -3.924 -3.457 1.00 0.00 C ATOM 226 C LEU A 15 4.559 -3.821 -2.057 1.00 0.00 C ATOM 227 O LEU A 15 4.647 -4.795 -1.326 1.00 0.00 O ATOM 228 CB LEU A 15 2.854 -5.031 -3.492 1.00 0.00 C ATOM 229 CG LEU A 15 2.102 -4.980 -4.828 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.146 -6.166 -4.921 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.300 -3.678 -4.934 1.00 0.00 C ATOM 0 HA LEU A 15 3.443 -2.971 -3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.322 -6.007 -3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.156 -4.901 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 15 2.826 -5.023 -5.642 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.612 -6.129 -5.870 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.712 -7.095 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.430 -6.122 -4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.771 -3.653 -5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.580 -3.627 -4.117 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.978 -2.827 -4.874 1.00 0.00 H new ATOM 243 N ASN A 16 4.999 -2.633 -1.690 1.00 0.00 N ATOM 244 CA ASN A 16 5.640 -2.427 -0.342 1.00 0.00 C ATOM 245 C ASN A 16 5.232 -1.065 0.251 1.00 0.00 C ATOM 246 O ASN A 16 4.592 -1.018 1.288 1.00 0.00 O ATOM 247 CB ASN A 16 7.170 -2.488 -0.481 1.00 0.00 C ATOM 248 CG ASN A 16 7.623 -3.927 -0.757 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.664 -4.746 0.137 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.972 -4.269 -1.965 1.00 0.00 N ATOM 0 H ASN A 16 4.941 -1.795 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 16 5.300 -3.217 0.328 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.494 -1.836 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.640 -2.120 0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.278 -5.223 -2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.939 -3.583 -2.719 1.00 0.00 H new ATOM 257 N SER A 17 5.604 0.037 -0.392 1.00 0.00 N ATOM 258 CA SER A 17 5.251 1.401 0.139 1.00 0.00 C ATOM 259 C SER A 17 4.158 2.040 -0.749 1.00 0.00 C ATOM 260 O SER A 17 2.983 1.867 -0.473 1.00 0.00 O ATOM 261 CB SER A 17 6.516 2.285 0.203 1.00 0.00 C ATOM 262 OG SER A 17 7.240 2.193 -1.025 1.00 0.00 O ATOM 0 H SER A 17 6.137 0.043 -1.262 1.00 0.00 H new ATOM 0 HA SER A 17 4.855 1.310 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.236 3.321 0.393 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.149 1.969 1.032 1.00 0.00 H new ATOM 0 HG SER A 17 8.039 2.758 -0.977 1.00 0.00 H new ATOM 268 N MET A 18 4.526 2.750 -1.814 1.00 0.00 N ATOM 269 CA MET A 18 3.500 3.378 -2.727 1.00 0.00 C ATOM 270 C MET A 18 2.793 2.293 -3.570 1.00 0.00 C ATOM 271 O MET A 18 1.652 2.460 -3.958 1.00 0.00 O ATOM 272 CB MET A 18 4.186 4.387 -3.661 1.00 0.00 C ATOM 273 CG MET A 18 3.150 5.374 -4.219 1.00 0.00 C ATOM 274 SD MET A 18 3.619 7.066 -3.772 1.00 0.00 S ATOM 275 CE MET A 18 4.572 7.444 -5.263 1.00 0.00 C ATOM 0 H MET A 18 5.495 2.918 -2.084 1.00 0.00 H new ATOM 0 HA MET A 18 2.757 3.891 -2.117 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.961 4.928 -3.119 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.678 3.861 -4.480 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.088 5.278 -5.303 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.162 5.143 -3.821 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.962 8.460 -5.198 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.401 6.742 -5.353 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.928 7.358 -6.138 1.00 0.00 H new ATOM 285 N GLU A 19 3.457 1.180 -3.837 1.00 0.00 N ATOM 286 CA GLU A 19 2.824 0.076 -4.633 1.00 0.00 C ATOM 287 C GLU A 19 1.751 -0.613 -3.772 1.00 0.00 C ATOM 288 O GLU A 19 0.649 -0.855 -4.235 1.00 0.00 O ATOM 289 CB GLU A 19 3.879 -0.967 -5.031 1.00 0.00 C ATOM 290 CG GLU A 19 5.084 -0.312 -5.715 1.00 0.00 C ATOM 291 CD GLU A 19 6.233 -1.320 -5.759 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.967 -1.393 -4.790 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.339 -2.022 -6.749 1.00 0.00 O ATOM 0 H GLU A 19 4.413 0.994 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 19 2.379 0.500 -5.533 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.211 -1.507 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.432 -1.701 -5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.820 0.003 -6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.387 0.582 -5.171 1.00 0.00 H new ATOM 300 N ARG A 20 2.076 -0.929 -2.519 1.00 0.00 N ATOM 301 CA ARG A 20 1.094 -1.612 -1.608 1.00 0.00 C ATOM 302 C ARG A 20 -0.139 -0.738 -1.387 1.00 0.00 C ATOM 303 O ARG A 20 -1.234 -1.161 -1.684 1.00 0.00 O ATOM 304 CB ARG A 20 1.757 -1.943 -0.261 1.00 0.00 C ATOM 305 CG ARG A 20 1.708 -3.454 -0.015 1.00 0.00 C ATOM 306 CD ARG A 20 2.330 -3.768 1.348 1.00 0.00 C ATOM 307 NE ARG A 20 2.895 -5.154 1.340 1.00 0.00 N ATOM 308 CZ ARG A 20 3.983 -5.425 2.014 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.926 -5.553 3.318 1.00 0.00 N ATOM 310 NH2 ARG A 20 5.121 -5.573 1.386 1.00 0.00 N ATOM 0 H ARG A 20 2.985 -0.738 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 20 0.777 -2.540 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.791 -1.599 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.245 -1.417 0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.677 -3.805 -0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.247 -3.980 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.115 -3.047 1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.577 -3.677 2.131 1.00 0.00 H new ATOM 0 HE ARG A 20 2.430 -5.889 0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.036 -5.441 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.772 -5.764 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.160 -5.477 0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.970 -5.784 1.911 1.00 0.00 H new ATOM 324 N VAL A 21 0.042 0.471 -0.889 1.00 0.00 N ATOM 325 CA VAL A 21 -1.115 1.420 -0.654 1.00 0.00 C ATOM 326 C VAL A 21 -2.038 1.489 -1.908 1.00 0.00 C ATOM 327 O VAL A 21 -3.245 1.530 -1.770 1.00 0.00 O ATOM 328 CB VAL A 21 -0.551 2.818 -0.313 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.387 3.282 -1.428 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.689 3.836 -0.145 1.00 0.00 C ATOM 0 H VAL A 21 0.954 0.848 -0.631 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.719 1.057 0.178 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.001 2.749 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.783 4.268 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.211 2.575 -1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.163 3.334 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.270 4.813 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.258 3.902 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.348 3.516 0.662 1.00 0.00 H new ATOM 340 N GLU A 22 -1.473 1.468 -3.118 1.00 0.00 N ATOM 341 CA GLU A 22 -2.310 1.493 -4.376 1.00 0.00 C ATOM 342 C GLU A 22 -3.182 0.222 -4.432 1.00 0.00 C ATOM 343 O GLU A 22 -4.366 0.294 -4.728 1.00 0.00 O ATOM 344 CB GLU A 22 -1.394 1.558 -5.613 1.00 0.00 C ATOM 345 CG GLU A 22 -1.481 2.954 -6.251 1.00 0.00 C ATOM 346 CD GLU A 22 -0.632 3.960 -5.457 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.068 4.374 -4.392 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.434 4.310 -5.933 1.00 0.00 O ATOM 0 H GLU A 22 -0.466 1.435 -3.279 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.953 2.373 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.365 1.342 -5.327 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.690 0.798 -6.336 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.134 2.911 -7.284 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.519 3.285 -6.277 1.00 0.00 H new ATOM 355 N TRP A 23 -2.605 -0.930 -4.104 1.00 0.00 N ATOM 356 CA TRP A 23 -3.375 -2.222 -4.073 1.00 0.00 C ATOM 357 C TRP A 23 -4.483 -2.118 -2.991 1.00 0.00 C ATOM 358 O TRP A 23 -5.615 -2.518 -3.225 1.00 0.00 O ATOM 359 CB TRP A 23 -2.391 -3.393 -3.760 1.00 0.00 C ATOM 360 CG TRP A 23 -3.095 -4.560 -3.109 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.087 -5.271 -3.668 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.900 -5.120 -1.785 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.497 -6.254 -2.792 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.799 -6.197 -1.611 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.038 -4.808 -0.737 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.839 -6.935 -0.429 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.077 -5.536 0.454 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.975 -6.597 0.613 1.00 0.00 C ATOM 0 H TRP A 23 -1.620 -1.022 -3.855 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.846 -2.415 -5.037 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.916 -3.725 -4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.598 -3.035 -3.104 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.500 -5.100 -4.651 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.227 -6.937 -2.996 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.334 -3.997 -0.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.530 -7.758 -0.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.407 -5.277 1.261 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.999 -7.152 1.539 1.00 0.00 H new ATOM 379 N LEU A 24 -4.154 -1.581 -1.821 1.00 0.00 N ATOM 380 CA LEU A 24 -5.168 -1.441 -0.718 1.00 0.00 C ATOM 381 C LEU A 24 -6.274 -0.448 -1.137 1.00 0.00 C ATOM 382 O LEU A 24 -7.437 -0.668 -0.850 1.00 0.00 O ATOM 383 CB LEU A 24 -4.498 -0.935 0.577 1.00 0.00 C ATOM 384 CG LEU A 24 -3.747 -2.070 1.314 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.480 -3.424 1.176 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.340 -2.196 0.737 1.00 0.00 C ATOM 0 H LEU A 24 -3.223 -1.235 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.606 -2.422 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.800 -0.133 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.255 -0.511 1.237 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.705 -1.817 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.922 -4.196 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.480 -3.341 1.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.556 -3.691 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.806 -2.994 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.402 -2.428 -0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.806 -1.256 0.872 1.00 0.00 H new ATOM 398 N ARG A 25 -5.908 0.630 -1.828 1.00 0.00 N ATOM 399 CA ARG A 25 -6.913 1.647 -2.307 1.00 0.00 C ATOM 400 C ARG A 25 -7.948 0.952 -3.214 1.00 0.00 C ATOM 401 O ARG A 25 -9.138 1.165 -3.066 1.00 0.00 O ATOM 402 CB ARG A 25 -6.195 2.753 -3.098 1.00 0.00 C ATOM 403 CG ARG A 25 -5.537 3.750 -2.129 1.00 0.00 C ATOM 404 CD ARG A 25 -4.316 4.404 -2.793 1.00 0.00 C ATOM 405 NE ARG A 25 -4.768 5.326 -3.882 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.256 5.235 -5.083 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.702 4.326 -5.915 1.00 0.00 N ATOM 408 NH2 ARG A 25 -3.300 6.054 -5.448 1.00 0.00 N ATOM 0 H ARG A 25 -4.943 0.843 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.418 2.091 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.439 2.314 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.906 3.273 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.256 4.516 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.233 3.236 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.739 4.957 -2.051 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.658 3.637 -3.202 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.480 6.030 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.447 3.692 -5.626 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.305 4.253 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.957 6.760 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.899 5.985 -6.383 1.00 0.00 H new ATOM 422 N LYS A 26 -7.493 0.086 -4.114 1.00 0.00 N ATOM 423 CA LYS A 26 -8.434 -0.676 -5.004 1.00 0.00 C ATOM 424 C LYS A 26 -9.262 -1.640 -4.128 1.00 0.00 C ATOM 425 O LYS A 26 -10.455 -1.783 -4.331 1.00 0.00 O ATOM 426 CB LYS A 26 -7.622 -1.460 -6.061 1.00 0.00 C ATOM 427 CG LYS A 26 -8.524 -2.422 -6.864 1.00 0.00 C ATOM 428 CD LYS A 26 -9.227 -1.678 -8.017 1.00 0.00 C ATOM 429 CE LYS A 26 -10.574 -1.084 -7.554 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.496 -2.161 -7.066 1.00 0.00 N ATOM 0 H LYS A 26 -6.505 -0.120 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.106 0.006 -5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.137 -0.760 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.831 -2.026 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.925 -3.240 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.269 -2.866 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.582 -0.881 -8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.394 -2.363 -8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.402 -0.359 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.041 -0.546 -8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.481 -1.887 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.283 -3.051 -7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.364 -2.294 -6.043 1.00 0.00 H new ATOM 444 N LYS A 27 -8.628 -2.274 -3.144 1.00 0.00 N ATOM 445 CA LYS A 27 -9.346 -3.215 -2.216 1.00 0.00 C ATOM 446 C LYS A 27 -10.535 -2.507 -1.532 1.00 0.00 C ATOM 447 O LYS A 27 -11.569 -3.117 -1.338 1.00 0.00 O ATOM 448 CB LYS A 27 -8.360 -3.736 -1.155 1.00 0.00 C ATOM 449 CG LYS A 27 -8.872 -5.055 -0.537 1.00 0.00 C ATOM 450 CD LYS A 27 -9.108 -6.135 -1.619 1.00 0.00 C ATOM 451 CE LYS A 27 -7.802 -6.459 -2.367 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.728 -5.697 -3.660 1.00 0.00 N ATOM 0 H LYS A 27 -7.632 -2.171 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.736 -4.052 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.382 -3.896 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.231 -2.988 -0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.149 -5.421 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.801 -4.869 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.500 -7.040 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.861 -5.788 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.946 -6.207 -1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.747 -7.529 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.210 -6.259 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.690 -5.508 -4.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.233 -4.796 -3.504 1.00 0.00 H new ATOM 466 N LEU A 28 -10.404 -1.225 -1.197 1.00 0.00 N ATOM 467 CA LEU A 28 -11.542 -0.461 -0.561 1.00 0.00 C ATOM 468 C LEU A 28 -12.751 -0.449 -1.522 1.00 0.00 C ATOM 469 O LEU A 28 -13.878 -0.628 -1.097 1.00 0.00 O ATOM 470 CB LEU A 28 -11.106 0.983 -0.265 1.00 0.00 C ATOM 471 CG LEU A 28 -10.107 0.997 0.904 1.00 0.00 C ATOM 472 CD1 LEU A 28 -9.061 2.097 0.682 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.852 1.261 2.217 1.00 0.00 C ATOM 0 H LEU A 28 -9.554 -0.680 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.821 -0.946 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.649 1.423 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.976 1.592 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.608 0.029 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.356 2.102 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.524 1.907 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.558 3.065 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.141 1.270 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.356 2.226 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.589 0.475 2.381 1.00 0.00 H new ATOM 485 N GLN A 29 -12.507 -0.277 -2.821 1.00 0.00 N ATOM 486 CA GLN A 29 -13.619 -0.293 -3.839 1.00 0.00 C ATOM 487 C GLN A 29 -14.172 -1.729 -3.968 1.00 0.00 C ATOM 488 O GLN A 29 -15.372 -1.913 -4.099 1.00 0.00 O ATOM 489 CB GLN A 29 -13.092 0.178 -5.207 1.00 0.00 C ATOM 490 CG GLN A 29 -13.053 1.713 -5.256 1.00 0.00 C ATOM 491 CD GLN A 29 -11.741 2.225 -4.644 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.718 2.236 -5.299 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.726 2.649 -3.407 1.00 0.00 N ATOM 0 H GLN A 29 -11.577 -0.126 -3.212 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.412 0.381 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.094 -0.225 -5.380 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.732 -0.203 -6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.140 2.054 -6.287 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.903 2.124 -4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.583 2.641 -2.855 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.857 2.988 -2.995 1.00 0.00 H new ATOM 502 N ASP A 30 -13.306 -2.742 -3.904 1.00 0.00 N ATOM 503 CA ASP A 30 -13.774 -4.174 -3.985 1.00 0.00 C ATOM 504 C ASP A 30 -14.680 -4.464 -2.771 1.00 0.00 C ATOM 505 O ASP A 30 -15.783 -4.956 -2.928 1.00 0.00 O ATOM 506 CB ASP A 30 -12.568 -5.143 -3.962 1.00 0.00 C ATOM 507 CG ASP A 30 -11.651 -4.919 -5.178 1.00 0.00 C ATOM 508 OD1 ASP A 30 -12.130 -5.016 -6.297 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.477 -4.666 -4.967 1.00 0.00 O ATOM 0 H ASP A 30 -12.298 -2.629 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.321 -4.321 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.000 -4.999 -3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.925 -6.173 -3.957 1.00 0.00 H new