USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 -144:sc= 0.526 USER MOD Set 1.2: A 23 CYS SG : rot 139:sc= 0.383 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.782 X(o=-0.2,f=-0.65) USER MOD Set 1.4: A 39 HIS :FLIP no HD1:sc= -0.326 X(o=-0.65,f=-0.2) USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -0.601 F(o=-1.4,f=-0.6) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0.00598 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+ -173:sc= 0 (180deg=-0.0456) USER MOD Single : A 38 ASN : amide:sc= -0.0934 X(o=-0.093,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.847 -8.422 -4.075 1.00 0.00 N ATOM 238 CA GLN A 16 5.781 -8.307 -3.122 1.00 0.00 C ATOM 239 C GLN A 16 4.950 -7.061 -3.343 1.00 0.00 C ATOM 240 O GLN A 16 5.400 -5.947 -3.042 1.00 0.00 O ATOM 241 CB GLN A 16 6.335 -8.298 -1.674 1.00 0.00 C ATOM 242 CG GLN A 16 7.855 -8.541 -1.500 1.00 0.00 C ATOM 243 CD GLN A 16 8.754 -7.404 -2.037 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.249 -6.197 -2.071 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 9.886 -7.634 -2.460 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.140 -9.177 -3.266 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.093 -7.335 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.803 -9.059 -1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.068 -8.685 -0.441 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.122 -9.468 -2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.261 -8.582 -2.424 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.450 -6.877 -2.846 1.00 0.00 H new ATOM 254 N TYR A 17 3.734 -7.263 -3.789 1.00 0.00 N ATOM 255 CA TYR A 17 2.772 -6.205 -4.046 1.00 0.00 C ATOM 256 C TYR A 17 1.434 -6.574 -3.460 1.00 0.00 C ATOM 257 O TYR A 17 1.083 -7.748 -3.406 1.00 0.00 O ATOM 258 CB TYR A 17 2.632 -5.902 -5.550 1.00 0.00 C ATOM 259 CG TYR A 17 3.642 -4.909 -6.093 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.978 -5.233 -6.226 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.243 -3.633 -6.466 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.893 -4.318 -6.712 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.147 -2.715 -6.952 1.00 0.00 C ATOM 264 CZ TYR A 17 5.470 -3.061 -7.074 1.00 0.00 C ATOM 265 OH TYR A 17 6.379 -2.140 -7.553 1.00 0.00 O ATOM 0 H TYR A 17 3.370 -8.194 -3.991 1.00 0.00 H new ATOM 0 HA TYR A 17 3.142 -5.299 -3.567 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.726 -6.835 -6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.629 -5.519 -5.738 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.314 -6.220 -5.945 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.204 -3.355 -6.373 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.934 -4.589 -6.807 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.817 -1.727 -7.236 1.00 0.00 H new ATOM 0 HH TYR A 17 5.916 -1.302 -7.764 1.00 0.00 H new ATOM 275 N ARG A 18 0.728 -5.593 -2.995 1.00 0.00 N ATOM 276 CA ARG A 18 -0.566 -5.773 -2.386 1.00 0.00 C ATOM 277 C ARG A 18 -1.473 -4.626 -2.791 1.00 0.00 C ATOM 278 O ARG A 18 -1.029 -3.480 -2.818 1.00 0.00 O ATOM 279 CB ARG A 18 -0.397 -5.772 -0.862 1.00 0.00 C ATOM 280 CG ARG A 18 -1.696 -5.800 -0.081 1.00 0.00 C ATOM 281 CD ARG A 18 -1.454 -5.719 1.411 1.00 0.00 C ATOM 282 NE ARG A 18 -0.662 -6.843 1.933 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.312 -6.993 3.219 1.00 0.00 C ATOM 284 NH1 ARG A 18 -0.712 -6.105 4.130 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.426 -8.037 3.592 1.00 0.00 N ATOM 0 H ARG A 18 1.035 -4.621 -3.025 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.005 -6.716 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.202 -6.637 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.166 -4.884 -0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.326 -4.967 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.240 -6.716 -0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.941 -4.785 1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.414 -5.689 1.927 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.358 -7.558 1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.285 -5.310 3.849 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.445 -6.221 5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.726 -8.723 2.899 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.692 -8.150 4.570 1.00 0.00 H new ATOM 299 N VAL A 19 -2.714 -4.914 -3.127 1.00 0.00 N ATOM 300 CA VAL A 19 -3.650 -3.853 -3.418 1.00 0.00 C ATOM 301 C VAL A 19 -4.245 -3.338 -2.117 1.00 0.00 C ATOM 302 O VAL A 19 -4.760 -4.108 -1.306 1.00 0.00 O ATOM 303 CB VAL A 19 -4.771 -4.231 -4.454 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.171 -4.572 -5.804 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.661 -5.366 -3.969 1.00 0.00 C ATOM 0 H VAL A 19 -3.091 -5.858 -3.204 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.084 -3.064 -3.912 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.403 -3.349 -4.559 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.968 -4.830 -6.502 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.619 -3.712 -6.185 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.494 -5.419 -5.698 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.416 -5.584 -4.724 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.055 -6.255 -3.795 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.151 -5.073 -3.040 1.00 0.00 H new ATOM 315 N CYS A 20 -4.094 -2.059 -1.891 1.00 0.00 N ATOM 316 CA CYS A 20 -4.597 -1.419 -0.684 1.00 0.00 C ATOM 317 C CYS A 20 -6.111 -1.544 -0.572 1.00 0.00 C ATOM 318 O CYS A 20 -6.814 -1.381 -1.566 1.00 0.00 O ATOM 319 CB CYS A 20 -4.210 0.051 -0.661 1.00 0.00 C ATOM 320 SG CYS A 20 -4.982 0.959 0.708 1.00 0.00 S ATOM 0 H CYS A 20 -3.620 -1.424 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.145 -1.930 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.126 0.136 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.498 0.513 -1.605 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.280 2.162 0.317 1.00 0.00 H new ATOM 325 N GLU A 21 -6.596 -1.782 0.646 1.00 0.00 N ATOM 326 CA GLU A 21 -8.020 -1.953 0.920 1.00 0.00 C ATOM 327 C GLU A 21 -8.793 -0.693 0.542 1.00 0.00 C ATOM 328 O GLU A 21 -9.800 -0.747 -0.168 1.00 0.00 O ATOM 329 CB GLU A 21 -8.239 -2.198 2.415 1.00 0.00 C ATOM 330 CG GLU A 21 -7.421 -3.324 3.027 1.00 0.00 C ATOM 331 CD GLU A 21 -7.739 -4.675 2.464 1.00 0.00 C ATOM 332 OE1 GLU A 21 -8.766 -5.270 2.853 1.00 0.00 O ATOM 333 OE2 GLU A 21 -6.947 -5.195 1.666 1.00 0.00 O ATOM 0 H GLU A 21 -6.007 -1.862 1.475 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.373 -2.801 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.013 -1.277 2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.295 -2.411 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.362 -3.117 2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.590 -3.340 4.104 1.00 0.00 H new ATOM 340 N LYS A 22 -8.306 0.446 1.011 1.00 0.00 N ATOM 341 CA LYS A 22 -9.005 1.702 0.801 1.00 0.00 C ATOM 342 C LYS A 22 -8.802 2.281 -0.592 1.00 0.00 C ATOM 343 O LYS A 22 -9.692 2.926 -1.131 1.00 0.00 O ATOM 344 CB LYS A 22 -8.608 2.765 1.834 1.00 0.00 C ATOM 345 CG LYS A 22 -8.936 2.448 3.281 1.00 0.00 C ATOM 346 CD LYS A 22 -8.705 3.679 4.154 1.00 0.00 C ATOM 347 CE LYS A 22 -9.041 3.412 5.613 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.958 4.641 6.437 1.00 0.00 N ATOM 0 H LYS A 22 -7.435 0.525 1.536 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.059 1.450 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.534 2.935 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.099 3.701 1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.973 2.123 3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.315 1.623 3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.664 3.991 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.315 4.504 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.046 2.996 5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.357 2.662 6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.194 4.414 7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.992 5.025 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.629 5.348 6.074 1.00 0.00 H new ATOM 362 N CYS A 23 -7.657 2.052 -1.175 1.00 0.00 N ATOM 363 CA CYS A 23 -7.337 2.732 -2.416 1.00 0.00 C ATOM 364 C CYS A 23 -7.451 1.837 -3.650 1.00 0.00 C ATOM 365 O CYS A 23 -7.884 2.286 -4.704 1.00 0.00 O ATOM 366 CB CYS A 23 -5.949 3.340 -2.319 1.00 0.00 C ATOM 367 SG CYS A 23 -5.693 4.373 -0.835 1.00 0.00 S ATOM 0 H CYS A 23 -6.940 1.416 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.081 3.517 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.211 2.538 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.766 3.945 -3.207 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.511 4.143 -0.345 1.00 0.00 H new ATOM 372 N GLY A 24 -7.084 0.576 -3.526 1.00 0.00 N ATOM 373 CA GLY A 24 -7.116 -0.314 -4.674 1.00 0.00 C ATOM 374 C GLY A 24 -5.807 -0.337 -5.448 1.00 0.00 C ATOM 375 O GLY A 24 -5.655 -1.116 -6.382 1.00 0.00 O ATOM 0 H GLY A 24 -6.765 0.148 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.350 -1.324 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.921 -0.007 -5.342 1.00 0.00 H new ATOM 379 N LYS A 25 -4.882 0.551 -5.103 1.00 0.00 N ATOM 380 CA LYS A 25 -3.555 0.547 -5.724 1.00 0.00 C ATOM 381 C LYS A 25 -2.708 -0.595 -5.220 1.00 0.00 C ATOM 382 O LYS A 25 -2.685 -0.849 -4.009 1.00 0.00 O ATOM 383 CB LYS A 25 -2.775 1.839 -5.480 1.00 0.00 C ATOM 384 CG LYS A 25 -3.090 2.976 -6.426 1.00 0.00 C ATOM 385 CD LYS A 25 -2.023 4.056 -6.326 1.00 0.00 C ATOM 386 CE LYS A 25 -2.057 4.829 -5.008 1.00 0.00 C ATOM 387 NZ LYS A 25 -3.271 5.662 -4.874 1.00 0.00 N ATOM 0 H LYS A 25 -5.021 1.279 -4.402 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.748 0.441 -6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.968 2.173 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.710 1.618 -5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.145 2.603 -7.449 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.067 3.397 -6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.041 3.597 -6.443 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.148 4.756 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.008 4.126 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.174 5.465 -4.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.193 6.255 -4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.369 6.270 -5.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.106 5.048 -4.792 1.00 0.00 H new ATOM 401 N PRO A 26 -2.046 -1.326 -6.130 1.00 0.00 N ATOM 402 CA PRO A 26 -1.078 -2.322 -5.749 1.00 0.00 C ATOM 403 C PRO A 26 0.257 -1.656 -5.417 1.00 0.00 C ATOM 404 O PRO A 26 0.920 -1.062 -6.280 1.00 0.00 O ATOM 405 CB PRO A 26 -0.948 -3.212 -6.989 1.00 0.00 C ATOM 406 CG PRO A 26 -1.358 -2.355 -8.143 1.00 0.00 C ATOM 407 CD PRO A 26 -2.226 -1.252 -7.593 1.00 0.00 C ATOM 0 HA PRO A 26 -1.374 -2.886 -4.864 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.075 -3.569 -7.110 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.586 -4.092 -6.908 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.483 -1.942 -8.645 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.903 -2.941 -8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.923 -0.279 -7.980 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.270 -1.394 -7.871 1.00 0.00 H new ATOM 415 N LEU A 27 0.629 -1.740 -4.190 1.00 0.00 N ATOM 416 CA LEU A 27 1.850 -1.160 -3.721 1.00 0.00 C ATOM 417 C LEU A 27 2.751 -2.248 -3.241 1.00 0.00 C ATOM 418 O LEU A 27 2.282 -3.324 -2.865 1.00 0.00 O ATOM 419 CB LEU A 27 1.621 -0.149 -2.584 1.00 0.00 C ATOM 420 CG LEU A 27 0.867 -0.667 -1.348 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.297 0.094 -0.127 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.628 -0.488 -1.526 1.00 0.00 C ATOM 0 H LEU A 27 0.091 -2.219 -3.468 1.00 0.00 H new ATOM 0 HA LEU A 27 2.302 -0.618 -4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.592 0.225 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.071 0.701 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 27 1.097 -1.726 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.758 -0.280 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.368 -0.038 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.078 1.153 -0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.147 -0.860 -0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.854 0.570 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.959 -1.045 -2.402 1.00 0.00 H new ATOM 434 N ALA A 28 4.020 -1.997 -3.275 1.00 0.00 N ATOM 435 CA ALA A 28 4.974 -2.946 -2.798 1.00 0.00 C ATOM 436 C ALA A 28 4.966 -2.967 -1.286 1.00 0.00 C ATOM 437 O ALA A 28 4.766 -1.930 -0.642 1.00 0.00 O ATOM 438 CB ALA A 28 6.365 -2.610 -3.310 1.00 0.00 C ATOM 0 H ALA A 28 4.424 -1.131 -3.633 1.00 0.00 H new ATOM 0 HA ALA A 28 4.700 -3.933 -3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.078 -3.345 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.365 -2.627 -4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.651 -1.617 -2.962 1.00 0.00 H new ATOM 444 N LEU A 29 5.198 -4.137 -0.710 1.00 0.00 N ATOM 445 CA LEU A 29 5.270 -4.290 0.765 1.00 0.00 C ATOM 446 C LEU A 29 6.456 -3.531 1.358 1.00 0.00 C ATOM 447 O LEU A 29 6.569 -3.368 2.563 1.00 0.00 O ATOM 448 CB LEU A 29 5.291 -5.769 1.212 1.00 0.00 C ATOM 449 CG LEU A 29 3.941 -6.529 1.249 1.00 0.00 C ATOM 450 CD1 LEU A 29 2.972 -5.864 2.213 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.310 -6.664 -0.127 1.00 0.00 C ATOM 0 H LEU A 29 5.342 -5.004 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 29 4.353 -3.848 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.963 -6.311 0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.728 -5.812 2.210 1.00 0.00 H new ATOM 0 HG LEU A 29 4.159 -7.537 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.032 -6.415 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.400 -5.861 3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.788 -4.838 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.367 -7.204 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.125 -5.673 -0.541 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.985 -7.212 -0.785 1.00 0.00 H new ATOM 463 N THR A 30 7.318 -3.070 0.496 1.00 0.00 N ATOM 464 CA THR A 30 8.452 -2.287 0.867 1.00 0.00 C ATOM 465 C THR A 30 8.002 -0.833 1.173 1.00 0.00 C ATOM 466 O THR A 30 8.715 -0.060 1.802 1.00 0.00 O ATOM 467 CB THR A 30 9.426 -2.296 -0.317 1.00 0.00 C ATOM 468 OG1 THR A 30 9.419 -3.624 -0.885 1.00 0.00 O ATOM 469 CG2 THR A 30 10.842 -1.957 0.130 1.00 0.00 C ATOM 0 H THR A 30 7.245 -3.235 -0.508 1.00 0.00 H new ATOM 0 HA THR A 30 8.931 -2.694 1.757 1.00 0.00 H new ATOM 0 HB THR A 30 9.112 -1.548 -1.045 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.034 -3.657 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.509 -1.972 -0.732 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.853 -0.965 0.581 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.178 -2.692 0.861 1.00 0.00 H new ATOM 477 N ALA A 31 6.787 -0.493 0.765 1.00 0.00 N ATOM 478 CA ALA A 31 6.261 0.851 0.944 1.00 0.00 C ATOM 479 C ALA A 31 4.946 0.842 1.728 1.00 0.00 C ATOM 480 O ALA A 31 4.299 1.887 1.874 1.00 0.00 O ATOM 481 CB ALA A 31 6.071 1.525 -0.410 1.00 0.00 C ATOM 0 H ALA A 31 6.143 -1.136 0.304 1.00 0.00 H new ATOM 0 HA ALA A 31 6.986 1.420 1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.677 2.531 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.030 1.582 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.370 0.944 -1.010 1.00 0.00 H new ATOM 487 N ILE A 32 4.565 -0.330 2.245 1.00 0.00 N ATOM 488 CA ILE A 32 3.270 -0.507 2.912 1.00 0.00 C ATOM 489 C ILE A 32 3.061 0.446 4.099 1.00 0.00 C ATOM 490 O ILE A 32 2.044 1.120 4.147 1.00 0.00 O ATOM 491 CB ILE A 32 2.972 -2.000 3.318 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.580 -2.161 3.972 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.039 -2.551 4.242 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.411 -1.787 3.080 1.00 0.00 C ATOM 0 H ILE A 32 5.137 -1.174 2.214 1.00 0.00 H new ATOM 0 HA ILE A 32 2.536 -0.235 2.154 1.00 0.00 H new ATOM 0 HB ILE A 32 2.980 -2.574 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.460 -3.197 4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.544 -1.547 4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.799 -3.582 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.007 -2.518 3.741 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.080 -1.950 5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.523 -1.932 3.624 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.499 -0.742 2.783 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.415 -2.418 2.191 1.00 0.00 H new ATOM 506 N VAL A 33 4.040 0.553 5.004 1.00 0.00 N ATOM 507 CA VAL A 33 3.874 1.396 6.196 1.00 0.00 C ATOM 508 C VAL A 33 3.693 2.869 5.812 1.00 0.00 C ATOM 509 O VAL A 33 2.779 3.546 6.301 1.00 0.00 O ATOM 510 CB VAL A 33 5.038 1.221 7.248 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.409 1.579 6.679 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.763 2.034 8.505 1.00 0.00 C ATOM 0 H VAL A 33 4.940 0.077 4.938 1.00 0.00 H new ATOM 0 HA VAL A 33 2.964 1.052 6.687 1.00 0.00 H new ATOM 0 HB VAL A 33 5.062 0.162 7.505 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.170 1.439 7.447 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.630 0.934 5.829 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.408 2.620 6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.580 1.896 9.214 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.682 3.090 8.245 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.830 1.699 8.958 1.00 0.00 H new ATOM 522 N ASP A 34 4.515 3.317 4.878 1.00 0.00 N ATOM 523 CA ASP A 34 4.499 4.689 4.392 1.00 0.00 C ATOM 524 C ASP A 34 3.149 5.014 3.813 1.00 0.00 C ATOM 525 O ASP A 34 2.465 5.946 4.262 1.00 0.00 O ATOM 526 CB ASP A 34 5.572 4.875 3.327 1.00 0.00 C ATOM 527 CG ASP A 34 5.547 6.256 2.717 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.087 7.198 3.324 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.019 6.417 1.601 1.00 0.00 O ATOM 0 H ASP A 34 5.221 2.733 4.430 1.00 0.00 H new ATOM 0 HA ASP A 34 4.701 5.361 5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.552 4.694 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.433 4.132 2.542 1.00 0.00 H new ATOM 534 N HIS A 35 2.738 4.208 2.854 1.00 0.00 N ATOM 535 CA HIS A 35 1.462 4.386 2.227 1.00 0.00 C ATOM 536 C HIS A 35 0.342 4.294 3.247 1.00 0.00 C ATOM 537 O HIS A 35 -0.488 5.161 3.307 1.00 0.00 O ATOM 538 CB HIS A 35 1.228 3.366 1.084 1.00 0.00 C ATOM 539 CG HIS A 35 -0.174 3.420 0.504 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.501 4.084 -0.642 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.328 2.945 0.998 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.798 4.036 -0.843 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.344 3.348 0.177 1.00 0.00 N ATOM 0 H HIS A 35 3.280 3.421 2.497 1.00 0.00 H new ATOM 0 HA HIS A 35 1.460 5.383 1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.950 3.552 0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.419 2.361 1.460 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.167 4.551 -1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.435 2.347 1.891 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.330 4.470 -1.676 1.00 0.00 H new ATOM 551 N LEU A 36 0.346 3.256 4.052 1.00 0.00 N ATOM 552 CA LEU A 36 -0.763 2.990 4.960 1.00 0.00 C ATOM 553 C LEU A 36 -0.956 4.137 5.964 1.00 0.00 C ATOM 554 O LEU A 36 -2.072 4.407 6.397 1.00 0.00 O ATOM 555 CB LEU A 36 -0.566 1.657 5.682 1.00 0.00 C ATOM 556 CG LEU A 36 -1.810 1.058 6.324 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.788 0.577 5.257 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.451 -0.061 7.282 1.00 0.00 C ATOM 0 H LEU A 36 1.105 2.576 4.102 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.672 2.922 4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.165 0.936 4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.189 1.793 6.456 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.299 1.840 6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.670 0.152 5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.085 1.418 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.309 -0.184 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.361 -0.468 7.724 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.927 -0.849 6.741 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.807 0.328 8.071 1.00 0.00 H new ATOM 570 N GLU A 37 0.119 4.815 6.298 1.00 0.00 N ATOM 571 CA GLU A 37 0.047 5.959 7.191 1.00 0.00 C ATOM 572 C GLU A 37 -0.217 7.281 6.442 1.00 0.00 C ATOM 573 O GLU A 37 -0.801 8.205 7.005 1.00 0.00 O ATOM 574 CB GLU A 37 1.333 6.065 8.005 1.00 0.00 C ATOM 575 CG GLU A 37 1.539 4.925 8.990 1.00 0.00 C ATOM 576 CD GLU A 37 0.572 4.968 10.149 1.00 0.00 C ATOM 577 OE1 GLU A 37 -0.603 4.583 9.992 1.00 0.00 O ATOM 578 OE2 GLU A 37 0.983 5.371 11.257 1.00 0.00 O ATOM 0 H GLU A 37 1.058 4.596 5.966 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.800 5.795 7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.181 6.098 7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.327 7.008 8.552 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.429 3.975 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.559 4.962 9.373 1.00 0.00 H new ATOM 585 N ASN A 38 0.156 7.360 5.169 1.00 0.00 N ATOM 586 CA ASN A 38 0.067 8.611 4.437 1.00 0.00 C ATOM 587 C ASN A 38 -1.148 8.651 3.569 1.00 0.00 C ATOM 588 O ASN A 38 -1.538 9.709 3.073 1.00 0.00 O ATOM 589 CB ASN A 38 1.354 8.814 3.595 1.00 0.00 C ATOM 590 CG ASN A 38 1.333 10.016 2.646 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.925 9.901 1.480 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.770 11.151 3.118 1.00 0.00 N ATOM 0 H ASN A 38 0.520 6.576 4.628 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.023 9.426 5.155 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.199 8.923 4.274 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.531 7.912 3.009 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.783 11.979 2.523 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.098 11.210 4.082 1.00 0.00 H new ATOM 599 N HIS A 39 -1.785 7.532 3.438 1.00 0.00 N ATOM 600 CA HIS A 39 -2.816 7.406 2.472 1.00 0.00 C ATOM 601 C HIS A 39 -4.039 8.286 2.695 1.00 0.00 C ATOM 602 O HIS A 39 -4.696 8.223 3.734 1.00 0.00 O ATOM 603 CB HIS A 39 -3.137 5.967 2.110 1.00 0.00 C ATOM 604 CG HIS A 39 -3.948 5.133 3.058 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.211 5.242 4.370 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -4.567 3.975 2.624 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -4.982 4.172 4.712 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -5.198 3.420 3.661 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.606 6.694 3.991 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.377 7.836 1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.661 5.979 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.190 5.451 1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.544 3.586 1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.360 3.973 5.704 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.750 2.563 3.639 1.00 0.00 H new