USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -149:sc= 1.05 USER MOD Set 1.2: A 23 CYS SG : rot 136:sc= -1.27 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.371 X(o=-0.75,f=-0.61) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.153 X(o=-0.75,f=-0.61) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.433 F(o=-1,f=-0.43) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.792 -8.098 -3.588 1.00 0.00 N ATOM 238 CA GLN A 16 5.387 -8.435 -3.599 1.00 0.00 C ATOM 239 C GLN A 16 4.546 -7.216 -3.340 1.00 0.00 C ATOM 240 O GLN A 16 4.971 -6.294 -2.613 1.00 0.00 O ATOM 241 CB GLN A 16 5.092 -9.570 -2.621 1.00 0.00 C ATOM 242 CG GLN A 16 5.758 -10.874 -3.033 1.00 0.00 C ATOM 243 CD GLN A 16 5.231 -11.391 -4.362 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.795 -10.918 -5.448 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 4.287 -12.177 -4.403 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.121 -8.799 -4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.435 -9.288 -1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.014 -9.720 -2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.835 -10.723 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.592 -11.625 -2.261 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.874 -12.524 -3.537 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.917 -12.483 -5.303 1.00 0.00 H new ATOM 254 N TYR A 17 3.386 -7.192 -3.956 1.00 0.00 N ATOM 255 CA TYR A 17 2.500 -6.055 -3.914 1.00 0.00 C ATOM 256 C TYR A 17 1.129 -6.491 -3.466 1.00 0.00 C ATOM 257 O TYR A 17 0.580 -7.469 -3.984 1.00 0.00 O ATOM 258 CB TYR A 17 2.368 -5.426 -5.319 1.00 0.00 C ATOM 259 CG TYR A 17 3.672 -4.970 -5.941 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.565 -5.890 -6.467 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.009 -3.630 -5.995 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.753 -5.501 -7.023 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.202 -3.225 -6.557 1.00 0.00 C ATOM 264 CZ TYR A 17 6.071 -4.162 -7.065 1.00 0.00 C ATOM 265 OH TYR A 17 7.255 -3.758 -7.630 1.00 0.00 O ATOM 0 H TYR A 17 3.028 -7.972 -4.507 1.00 0.00 H new ATOM 0 HA TYR A 17 2.914 -5.326 -3.217 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.900 -6.153 -5.983 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.694 -4.571 -5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.317 -6.941 -6.437 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.331 -2.892 -5.593 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.434 -6.236 -7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.453 -2.175 -6.598 1.00 0.00 H new ATOM 0 HH TYR A 17 7.325 -2.782 -7.580 1.00 0.00 H new ATOM 275 N ARG A 18 0.579 -5.784 -2.529 1.00 0.00 N ATOM 276 CA ARG A 18 -0.772 -6.025 -2.087 1.00 0.00 C ATOM 277 C ARG A 18 -1.598 -4.811 -2.408 1.00 0.00 C ATOM 278 O ARG A 18 -1.170 -3.699 -2.149 1.00 0.00 O ATOM 279 CB ARG A 18 -0.856 -6.337 -0.578 1.00 0.00 C ATOM 280 CG ARG A 18 -0.222 -5.292 0.341 1.00 0.00 C ATOM 281 CD ARG A 18 -0.625 -5.519 1.788 1.00 0.00 C ATOM 282 NE ARG A 18 -2.055 -5.217 2.012 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.905 -5.934 2.766 1.00 0.00 C ATOM 284 NH1 ARG A 18 -2.494 -7.032 3.393 1.00 0.00 N ATOM 285 NH2 ARG A 18 -4.161 -5.546 2.894 1.00 0.00 N ATOM 0 H ARG A 18 1.049 -5.020 -2.044 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.151 -6.904 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.905 -6.449 -0.305 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.375 -7.298 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.863 -5.335 0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.528 -4.294 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.424 -6.554 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.015 -4.892 2.438 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.431 -4.388 1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.525 -7.338 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.148 -7.569 3.963 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.485 -4.703 2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.807 -6.090 3.466 1.00 0.00 H new ATOM 299 N VAL A 19 -2.733 -4.992 -3.014 1.00 0.00 N ATOM 300 CA VAL A 19 -3.570 -3.851 -3.297 1.00 0.00 C ATOM 301 C VAL A 19 -4.214 -3.333 -2.029 1.00 0.00 C ATOM 302 O VAL A 19 -4.651 -4.109 -1.172 1.00 0.00 O ATOM 303 CB VAL A 19 -4.644 -4.093 -4.401 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.992 -4.361 -5.746 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.595 -5.226 -4.030 1.00 0.00 C ATOM 0 H VAL A 19 -3.100 -5.894 -3.318 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.900 -3.094 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.235 -3.180 -4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.764 -4.526 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.384 -3.503 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.360 -5.246 -5.674 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.327 -5.362 -4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.029 -6.148 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.110 -4.980 -3.101 1.00 0.00 H new ATOM 315 N CYS A 20 -4.178 -2.042 -1.880 1.00 0.00 N ATOM 316 CA CYS A 20 -4.802 -1.385 -0.770 1.00 0.00 C ATOM 317 C CYS A 20 -6.301 -1.517 -0.888 1.00 0.00 C ATOM 318 O CYS A 20 -6.874 -1.151 -1.910 1.00 0.00 O ATOM 319 CB CYS A 20 -4.429 0.092 -0.736 1.00 0.00 C ATOM 320 SG CYS A 20 -5.263 1.006 0.602 1.00 0.00 S ATOM 0 H CYS A 20 -3.711 -1.410 -2.531 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.455 -1.854 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.350 0.186 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.683 0.547 -1.693 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.452 2.238 0.234 1.00 0.00 H new ATOM 325 N GLU A 21 -6.921 -2.021 0.155 1.00 0.00 N ATOM 326 CA GLU A 21 -8.369 -2.243 0.211 1.00 0.00 C ATOM 327 C GLU A 21 -9.129 -0.928 0.001 1.00 0.00 C ATOM 328 O GLU A 21 -10.245 -0.919 -0.508 1.00 0.00 O ATOM 329 CB GLU A 21 -8.809 -2.817 1.583 1.00 0.00 C ATOM 330 CG GLU A 21 -7.906 -3.890 2.198 1.00 0.00 C ATOM 331 CD GLU A 21 -6.648 -3.299 2.795 1.00 0.00 C ATOM 332 OE1 GLU A 21 -6.724 -2.693 3.873 1.00 0.00 O ATOM 333 OE2 GLU A 21 -5.578 -3.372 2.162 1.00 0.00 O ATOM 0 H GLU A 21 -6.435 -2.297 1.008 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.601 -2.956 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.886 -1.990 2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.809 -3.236 1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.456 -4.427 2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.637 -4.619 1.433 1.00 0.00 H new ATOM 340 N LYS A 22 -8.519 0.167 0.398 1.00 0.00 N ATOM 341 CA LYS A 22 -9.159 1.461 0.328 1.00 0.00 C ATOM 342 C LYS A 22 -8.924 2.123 -1.040 1.00 0.00 C ATOM 343 O LYS A 22 -9.868 2.493 -1.729 1.00 0.00 O ATOM 344 CB LYS A 22 -8.620 2.335 1.499 1.00 0.00 C ATOM 345 CG LYS A 22 -9.323 3.682 1.778 1.00 0.00 C ATOM 346 CD LYS A 22 -9.006 4.768 0.761 1.00 0.00 C ATOM 347 CE LYS A 22 -9.647 6.079 1.160 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.389 7.160 0.185 1.00 0.00 N ATOM 0 H LYS A 22 -7.572 0.186 0.776 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.239 1.351 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.666 1.739 2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.567 2.541 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.401 3.520 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.035 4.032 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.926 4.895 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.365 4.467 -0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.723 5.937 1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.271 6.380 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.850 8.035 0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.364 7.318 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.771 6.889 -0.743 1.00 0.00 H new ATOM 362 N CYS A 23 -7.680 2.212 -1.447 1.00 0.00 N ATOM 363 CA CYS A 23 -7.342 2.986 -2.638 1.00 0.00 C ATOM 364 C CYS A 23 -7.297 2.142 -3.922 1.00 0.00 C ATOM 365 O CYS A 23 -7.283 2.690 -5.018 1.00 0.00 O ATOM 366 CB CYS A 23 -6.006 3.676 -2.419 1.00 0.00 C ATOM 367 SG CYS A 23 -5.874 4.531 -0.805 1.00 0.00 S ATOM 0 H CYS A 23 -6.887 1.767 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.136 3.719 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.209 2.937 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.846 4.400 -3.218 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.718 4.273 -0.270 1.00 0.00 H new ATOM 372 N GLY A 24 -7.266 0.819 -3.776 1.00 0.00 N ATOM 373 CA GLY A 24 -7.180 -0.081 -4.926 1.00 0.00 C ATOM 374 C GLY A 24 -5.906 0.125 -5.730 1.00 0.00 C ATOM 375 O GLY A 24 -5.924 0.174 -6.968 1.00 0.00 O ATOM 0 H GLY A 24 -7.299 0.346 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.225 -1.114 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.044 0.076 -5.572 1.00 0.00 H new ATOM 379 N LYS A 25 -4.818 0.284 -5.025 1.00 0.00 N ATOM 380 CA LYS A 25 -3.517 0.467 -5.620 1.00 0.00 C ATOM 381 C LYS A 25 -2.562 -0.564 -5.071 1.00 0.00 C ATOM 382 O LYS A 25 -2.648 -0.891 -3.880 1.00 0.00 O ATOM 383 CB LYS A 25 -2.991 1.874 -5.362 1.00 0.00 C ATOM 384 CG LYS A 25 -3.768 2.944 -6.110 1.00 0.00 C ATOM 385 CD LYS A 25 -3.102 4.286 -6.000 1.00 0.00 C ATOM 386 CE LYS A 25 -3.194 4.870 -4.595 1.00 0.00 C ATOM 387 NZ LYS A 25 -2.504 6.169 -4.484 1.00 0.00 N ATOM 0 H LYS A 25 -4.808 0.290 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.604 0.338 -6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.034 2.082 -4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.942 1.923 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.855 2.665 -7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.781 3.005 -5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.054 4.192 -6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.562 4.976 -6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.242 4.993 -4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.760 4.168 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.593 6.527 -3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.498 6.049 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.934 6.848 -5.144 1.00 0.00 H new ATOM 401 N PRO A 26 -1.680 -1.129 -5.913 1.00 0.00 N ATOM 402 CA PRO A 26 -0.711 -2.138 -5.482 1.00 0.00 C ATOM 403 C PRO A 26 0.404 -1.537 -4.626 1.00 0.00 C ATOM 404 O PRO A 26 1.187 -0.694 -5.085 1.00 0.00 O ATOM 405 CB PRO A 26 -0.153 -2.692 -6.797 1.00 0.00 C ATOM 406 CG PRO A 26 -0.325 -1.590 -7.784 1.00 0.00 C ATOM 407 CD PRO A 26 -1.559 -0.833 -7.364 1.00 0.00 C ATOM 0 HA PRO A 26 -1.169 -2.902 -4.854 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.896 -2.970 -6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.691 -3.588 -7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.547 -0.937 -7.793 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.437 -1.986 -8.793 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.454 0.236 -7.547 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.439 -1.165 -7.915 1.00 0.00 H new ATOM 415 N LEU A 27 0.450 -1.941 -3.389 1.00 0.00 N ATOM 416 CA LEU A 27 1.438 -1.456 -2.468 1.00 0.00 C ATOM 417 C LEU A 27 2.531 -2.480 -2.362 1.00 0.00 C ATOM 418 O LEU A 27 2.262 -3.635 -2.012 1.00 0.00 O ATOM 419 CB LEU A 27 0.836 -1.286 -1.067 1.00 0.00 C ATOM 420 CG LEU A 27 -0.538 -0.622 -0.958 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.905 -0.436 0.497 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.592 0.692 -1.711 1.00 0.00 C ATOM 0 H LEU A 27 -0.199 -2.619 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 27 1.810 -0.497 -2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.769 -2.273 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.538 -0.704 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.271 -1.280 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.884 0.037 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.935 -1.407 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.161 0.196 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.585 1.130 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.151 1.377 -1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.381 0.516 -2.766 1.00 0.00 H new ATOM 434 N ALA A 28 3.737 -2.100 -2.686 1.00 0.00 N ATOM 435 CA ALA A 28 4.862 -2.987 -2.513 1.00 0.00 C ATOM 436 C ALA A 28 5.140 -3.132 -1.032 1.00 0.00 C ATOM 437 O ALA A 28 4.879 -2.208 -0.268 1.00 0.00 O ATOM 438 CB ALA A 28 6.090 -2.428 -3.209 1.00 0.00 C ATOM 0 H ALA A 28 3.969 -1.184 -3.071 1.00 0.00 H new ATOM 0 HA ALA A 28 4.629 -3.958 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.929 -3.109 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.886 -2.318 -4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.337 -1.455 -2.785 1.00 0.00 H new ATOM 444 N LEU A 29 5.670 -4.277 -0.622 1.00 0.00 N ATOM 445 CA LEU A 29 6.048 -4.510 0.795 1.00 0.00 C ATOM 446 C LEU A 29 7.037 -3.435 1.283 1.00 0.00 C ATOM 447 O LEU A 29 7.099 -3.102 2.462 1.00 0.00 O ATOM 448 CB LEU A 29 6.673 -5.904 0.968 1.00 0.00 C ATOM 449 CG LEU A 29 5.786 -7.107 0.608 1.00 0.00 C ATOM 450 CD1 LEU A 29 6.557 -8.404 0.789 1.00 0.00 C ATOM 451 CD2 LEU A 29 4.516 -7.124 1.455 1.00 0.00 C ATOM 0 H LEU A 29 5.854 -5.068 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 29 5.140 -4.451 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.575 -5.951 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.986 -6.010 2.007 1.00 0.00 H new ATOM 0 HG LEU A 29 5.495 -7.012 -0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.916 -9.247 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.432 -8.401 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.876 -8.496 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.907 -7.985 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.783 -7.190 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.950 -6.209 1.281 1.00 0.00 H new ATOM 463 N THR A 30 7.778 -2.897 0.358 1.00 0.00 N ATOM 464 CA THR A 30 8.723 -1.850 0.611 1.00 0.00 C ATOM 465 C THR A 30 8.011 -0.496 0.924 1.00 0.00 C ATOM 466 O THR A 30 8.529 0.326 1.684 1.00 0.00 O ATOM 467 CB THR A 30 9.594 -1.708 -0.644 1.00 0.00 C ATOM 468 OG1 THR A 30 10.069 -3.018 -1.012 1.00 0.00 O ATOM 469 CG2 THR A 30 10.780 -0.795 -0.401 1.00 0.00 C ATOM 0 H THR A 30 7.740 -3.183 -0.620 1.00 0.00 H new ATOM 0 HA THR A 30 9.325 -2.102 1.484 1.00 0.00 H new ATOM 0 HB THR A 30 8.994 -1.268 -1.441 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.627 -2.950 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.373 -0.719 -1.312 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.425 0.195 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.396 -1.204 0.400 1.00 0.00 H new ATOM 477 N ALA A 31 6.805 -0.314 0.405 1.00 0.00 N ATOM 478 CA ALA A 31 6.102 0.969 0.510 1.00 0.00 C ATOM 479 C ALA A 31 4.836 0.874 1.356 1.00 0.00 C ATOM 480 O ALA A 31 4.076 1.852 1.472 1.00 0.00 O ATOM 481 CB ALA A 31 5.752 1.465 -0.882 1.00 0.00 C ATOM 0 H ALA A 31 6.287 -1.037 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 31 6.770 1.671 1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.229 2.419 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.666 1.596 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.110 0.737 -1.377 1.00 0.00 H new ATOM 487 N ILE A 32 4.621 -0.281 1.961 1.00 0.00 N ATOM 488 CA ILE A 32 3.408 -0.539 2.728 1.00 0.00 C ATOM 489 C ILE A 32 3.244 0.435 3.913 1.00 0.00 C ATOM 490 O ILE A 32 2.159 0.983 4.112 1.00 0.00 O ATOM 491 CB ILE A 32 3.314 -2.039 3.206 1.00 0.00 C ATOM 492 CG1 ILE A 32 2.005 -2.326 3.960 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.498 -2.433 4.069 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.753 -2.148 3.134 1.00 0.00 C ATOM 0 H ILE A 32 5.275 -1.063 1.937 1.00 0.00 H new ATOM 0 HA ILE A 32 2.576 -0.361 2.047 1.00 0.00 H new ATOM 0 HB ILE A 32 3.328 -2.644 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.034 -3.349 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.949 -1.669 4.828 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.394 -3.473 4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.419 -2.314 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.533 -1.795 4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.121 -2.371 3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.694 -1.119 2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.781 -2.825 2.280 1.00 0.00 H new ATOM 506 N VAL A 33 4.329 0.710 4.628 1.00 0.00 N ATOM 507 CA VAL A 33 4.268 1.529 5.833 1.00 0.00 C ATOM 508 C VAL A 33 3.968 2.977 5.466 1.00 0.00 C ATOM 509 O VAL A 33 3.076 3.612 6.058 1.00 0.00 O ATOM 510 CB VAL A 33 5.595 1.462 6.648 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.452 2.173 7.986 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.042 0.021 6.853 1.00 0.00 C ATOM 0 H VAL A 33 5.264 0.377 4.393 1.00 0.00 H new ATOM 0 HA VAL A 33 3.468 1.132 6.458 1.00 0.00 H new ATOM 0 HB VAL A 33 6.363 1.976 6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.392 2.111 8.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.199 3.220 7.817 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.662 1.699 8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.970 0.006 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.272 -0.525 7.397 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.205 -0.451 5.884 1.00 0.00 H new ATOM 522 N ASP A 34 4.694 3.473 4.471 1.00 0.00 N ATOM 523 CA ASP A 34 4.525 4.841 3.968 1.00 0.00 C ATOM 524 C ASP A 34 3.112 5.056 3.535 1.00 0.00 C ATOM 525 O ASP A 34 2.433 5.995 3.991 1.00 0.00 O ATOM 526 CB ASP A 34 5.472 5.139 2.797 1.00 0.00 C ATOM 527 CG ASP A 34 6.919 5.266 3.202 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.613 4.235 3.314 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.412 6.402 3.381 1.00 0.00 O ATOM 0 H ASP A 34 5.418 2.942 3.987 1.00 0.00 H new ATOM 0 HA ASP A 34 4.771 5.523 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.380 4.345 2.056 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.157 6.064 2.313 1.00 0.00 H new ATOM 534 N HIS A 35 2.633 4.156 2.706 1.00 0.00 N ATOM 535 CA HIS A 35 1.304 4.269 2.202 1.00 0.00 C ATOM 536 C HIS A 35 0.254 4.184 3.321 1.00 0.00 C ATOM 537 O HIS A 35 -0.543 5.077 3.446 1.00 0.00 O ATOM 538 CB HIS A 35 1.016 3.274 1.062 1.00 0.00 C ATOM 539 CG HIS A 35 -0.378 3.416 0.510 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.686 4.116 -0.627 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.537 2.967 0.995 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.990 4.102 -0.824 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.547 3.405 0.184 1.00 0.00 N ATOM 0 H HIS A 35 3.151 3.343 2.373 1.00 0.00 H new ATOM 0 HA HIS A 35 1.225 5.265 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.738 3.427 0.260 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.156 2.257 1.428 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.007 4.579 -1.231 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.657 2.359 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.516 4.566 -1.645 1.00 0.00 H new ATOM 551 N LEU A 36 0.267 3.138 4.152 1.00 0.00 N ATOM 552 CA LEU A 36 -0.792 3.008 5.178 1.00 0.00 C ATOM 553 C LEU A 36 -0.787 4.162 6.184 1.00 0.00 C ATOM 554 O LEU A 36 -1.828 4.518 6.750 1.00 0.00 O ATOM 555 CB LEU A 36 -0.834 1.603 5.857 1.00 0.00 C ATOM 556 CG LEU A 36 0.441 1.066 6.550 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.788 1.822 7.827 1.00 0.00 C ATOM 558 CD2 LEU A 36 0.302 -0.416 6.839 1.00 0.00 C ATOM 0 H LEU A 36 0.964 2.393 4.145 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.734 3.088 4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.630 1.621 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.125 0.879 5.096 1.00 0.00 H new ATOM 0 HG LEU A 36 1.265 1.227 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.691 1.399 8.266 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.956 2.873 7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.035 1.735 8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.207 -0.778 7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.553 -0.580 7.494 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.152 -0.956 5.904 1.00 0.00 H new ATOM 570 N GLU A 37 0.367 4.760 6.376 1.00 0.00 N ATOM 571 CA GLU A 37 0.482 5.884 7.253 1.00 0.00 C ATOM 572 C GLU A 37 0.006 7.179 6.593 1.00 0.00 C ATOM 573 O GLU A 37 -0.644 7.995 7.239 1.00 0.00 O ATOM 574 CB GLU A 37 1.918 6.038 7.752 1.00 0.00 C ATOM 575 CG GLU A 37 2.151 7.262 8.623 1.00 0.00 C ATOM 576 CD GLU A 37 3.561 7.349 9.117 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.454 7.724 8.338 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.801 7.031 10.301 1.00 0.00 O ATOM 0 H GLU A 37 1.240 4.478 5.930 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.169 5.692 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.191 5.147 8.318 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.586 6.086 6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.912 8.161 8.054 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.471 7.234 9.475 1.00 0.00 H new ATOM 585 N ASN A 38 0.252 7.349 5.308 1.00 0.00 N ATOM 586 CA ASN A 38 0.021 8.638 4.706 1.00 0.00 C ATOM 587 C ASN A 38 -1.187 8.618 3.822 1.00 0.00 C ATOM 588 O ASN A 38 -1.588 9.649 3.260 1.00 0.00 O ATOM 589 CB ASN A 38 1.276 9.058 3.934 1.00 0.00 C ATOM 590 CG ASN A 38 1.233 10.456 3.342 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.623 11.379 3.896 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.883 10.621 2.222 1.00 0.00 N ATOM 0 H ASN A 38 0.603 6.628 4.678 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.178 9.370 5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.134 8.990 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.443 8.344 3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.900 11.536 1.772 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.374 9.835 1.797 1.00 0.00 H new ATOM 599 N HIS A 39 -1.809 7.480 3.712 1.00 0.00 N ATOM 600 CA HIS A 39 -2.913 7.399 2.829 1.00 0.00 C ATOM 601 C HIS A 39 -4.132 8.111 3.404 1.00 0.00 C ATOM 602 O HIS A 39 -4.247 8.240 4.630 1.00 0.00 O ATOM 603 CB HIS A 39 -3.214 5.973 2.323 1.00 0.00 C ATOM 604 CG HIS A 39 -4.067 5.050 3.190 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.752 3.946 2.655 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.335 5.046 4.516 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.416 3.346 3.650 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.162 3.994 4.764 1.00 0.00 N ATOM 0 H HIS A 39 -1.573 6.623 4.211 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.624 7.936 1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.706 6.063 1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.260 5.475 2.151 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.961 5.750 5.245 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.052 2.478 3.554 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.531 3.745 5.682 1.00 0.00 H new