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= 0.548 USER MOD Set 1.2: A 23 CYS SG : rot 139:sc= 0.355 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.0847 X(o=0.74,f=0.58) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.0729 X(o=0.74,f=0.82) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.15 F(o=-2.5!,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00539) USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0567 (180deg=-0.403) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.634 -7.700 -4.882 1.00 0.00 N ATOM 238 CA GLN A 16 5.578 -8.071 -4.022 1.00 0.00 C ATOM 239 C GLN A 16 4.726 -6.866 -3.786 1.00 0.00 C ATOM 240 O GLN A 16 5.133 -5.918 -3.063 1.00 0.00 O ATOM 241 CB GLN A 16 6.130 -8.578 -2.674 1.00 0.00 C ATOM 242 CG GLN A 16 7.551 -9.184 -2.700 1.00 0.00 C ATOM 243 CD GLN A 16 8.655 -8.146 -2.895 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.399 -6.918 -2.490 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 9.703 -8.438 -3.440 1.00 0.00 N flip ATOM 0 HA GLN A 16 4.998 -8.872 -4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.125 -7.747 -1.968 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.444 -9.331 -2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.726 -9.718 -1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.609 -9.919 -3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.871 -9.398 -3.742 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.414 -7.723 -3.595 1.00 0.00 H new ATOM 254 N TYR A 17 3.562 -6.903 -4.352 1.00 0.00 N ATOM 255 CA TYR A 17 2.633 -5.823 -4.292 1.00 0.00 C ATOM 256 C TYR A 17 1.327 -6.350 -3.793 1.00 0.00 C ATOM 257 O TYR A 17 0.973 -7.502 -4.065 1.00 0.00 O ATOM 258 CB TYR A 17 2.391 -5.194 -5.680 1.00 0.00 C ATOM 259 CG TYR A 17 3.591 -4.578 -6.393 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.745 -4.196 -5.717 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.545 -4.369 -7.758 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.802 -3.628 -6.377 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.601 -3.797 -8.426 1.00 0.00 C ATOM 264 CZ TYR A 17 5.727 -3.428 -7.727 1.00 0.00 C ATOM 265 OH TYR A 17 6.785 -2.853 -8.387 1.00 0.00 O ATOM 0 H TYR A 17 3.224 -7.706 -4.882 1.00 0.00 H new ATOM 0 HA TYR A 17 3.045 -5.060 -3.632 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.972 -5.963 -6.329 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.631 -4.420 -5.571 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.809 -4.350 -4.650 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.663 -4.660 -8.310 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.690 -3.340 -5.834 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.547 -3.638 -9.493 1.00 0.00 H new ATOM 0 HH TYR A 17 6.575 -2.781 -9.342 1.00 0.00 H new ATOM 275 N ARG A 18 0.635 -5.547 -3.054 1.00 0.00 N ATOM 276 CA ARG A 18 -0.678 -5.883 -2.570 1.00 0.00 C ATOM 277 C ARG A 18 -1.565 -4.701 -2.806 1.00 0.00 C ATOM 278 O ARG A 18 -1.137 -3.565 -2.597 1.00 0.00 O ATOM 279 CB ARG A 18 -0.654 -6.194 -1.070 1.00 0.00 C ATOM 280 CG ARG A 18 0.307 -7.294 -0.677 1.00 0.00 C ATOM 281 CD ARG A 18 0.248 -7.580 0.810 1.00 0.00 C ATOM 282 NE ARG A 18 -1.075 -8.036 1.238 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.403 -8.354 2.497 1.00 0.00 C ATOM 284 NH1 ARG A 18 -0.494 -8.270 3.469 1.00 0.00 N ATOM 285 NH2 ARG A 18 -2.641 -8.745 2.778 1.00 0.00 N ATOM 0 H ARG A 18 0.963 -4.626 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.040 -6.768 -3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.390 -5.286 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.658 -6.475 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.070 -8.201 -1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.322 -7.008 -0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.990 -8.338 1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.515 -6.678 1.362 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.800 -8.118 0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.455 -7.963 3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.747 -8.513 4.427 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.339 -8.802 2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.894 -8.988 3.736 1.00 0.00 H new ATOM 299 N VAL A 19 -2.757 -4.918 -3.278 1.00 0.00 N ATOM 300 CA VAL A 19 -3.661 -3.818 -3.451 1.00 0.00 C ATOM 301 C VAL A 19 -4.308 -3.463 -2.141 1.00 0.00 C ATOM 302 O VAL A 19 -4.760 -4.335 -1.385 1.00 0.00 O ATOM 303 CB VAL A 19 -4.731 -4.017 -4.573 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.067 -4.160 -5.925 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.646 -5.201 -4.301 1.00 0.00 C ATOM 0 H VAL A 19 -3.123 -5.831 -3.547 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.048 -2.986 -3.798 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.356 -3.124 -4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.829 -4.298 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.490 -3.261 -6.144 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.403 -5.024 -5.915 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.370 -5.295 -5.110 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.052 -6.113 -4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.172 -5.045 -3.359 1.00 0.00 H new ATOM 315 N CYS A 20 -4.271 -2.209 -1.828 1.00 0.00 N ATOM 316 CA CYS A 20 -4.903 -1.703 -0.641 1.00 0.00 C ATOM 317 C CYS A 20 -6.396 -1.787 -0.813 1.00 0.00 C ATOM 318 O CYS A 20 -6.903 -1.438 -1.871 1.00 0.00 O ATOM 319 CB CYS A 20 -4.487 -0.271 -0.430 1.00 0.00 C ATOM 320 SG CYS A 20 -5.373 0.612 0.890 1.00 0.00 S ATOM 0 H CYS A 20 -3.800 -1.498 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.604 -2.291 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.421 -0.249 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.627 0.272 -1.365 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.551 1.851 0.539 1.00 0.00 H new ATOM 325 N GLU A 21 -7.085 -2.249 0.207 1.00 0.00 N ATOM 326 CA GLU A 21 -8.530 -2.419 0.164 1.00 0.00 C ATOM 327 C GLU A 21 -9.266 -1.106 -0.162 1.00 0.00 C ATOM 328 O GLU A 21 -10.140 -1.073 -1.019 1.00 0.00 O ATOM 329 CB GLU A 21 -9.036 -3.001 1.490 1.00 0.00 C ATOM 330 CG GLU A 21 -8.649 -2.188 2.718 1.00 0.00 C ATOM 331 CD GLU A 21 -9.240 -2.735 3.976 1.00 0.00 C ATOM 332 OE1 GLU A 21 -10.406 -2.439 4.264 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.554 -3.471 4.693 1.00 0.00 O ATOM 0 H GLU A 21 -6.662 -2.520 1.095 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.749 -3.117 -0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.122 -3.080 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.647 -4.013 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.563 -2.168 2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.976 -1.157 2.585 1.00 0.00 H new ATOM 340 N LYS A 22 -8.864 -0.030 0.483 1.00 0.00 N ATOM 341 CA LYS A 22 -9.537 1.240 0.332 1.00 0.00 C ATOM 342 C LYS A 22 -9.130 1.942 -0.955 1.00 0.00 C ATOM 343 O LYS A 22 -9.974 2.422 -1.703 1.00 0.00 O ATOM 344 CB LYS A 22 -9.292 2.120 1.594 1.00 0.00 C ATOM 345 CG LYS A 22 -10.005 3.481 1.616 1.00 0.00 C ATOM 346 CD LYS A 22 -9.238 4.569 0.872 1.00 0.00 C ATOM 347 CE LYS A 22 -10.070 5.828 0.712 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.504 6.423 2.004 1.00 0.00 N ATOM 0 H LYS A 22 -8.068 -0.012 1.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.609 1.062 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.604 1.555 2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.220 2.292 1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.995 3.374 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.152 3.791 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.322 4.804 1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.942 4.200 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.492 6.567 0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.951 5.597 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.038 7.297 1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.109 5.747 2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.669 6.642 2.583 1.00 0.00 H new ATOM 362 N CYS A 23 -7.851 1.997 -1.213 1.00 0.00 N ATOM 363 CA CYS A 23 -7.363 2.728 -2.372 1.00 0.00 C ATOM 364 C CYS A 23 -7.501 1.912 -3.667 1.00 0.00 C ATOM 365 O CYS A 23 -7.833 2.451 -4.710 1.00 0.00 O ATOM 366 CB CYS A 23 -5.913 3.166 -2.154 1.00 0.00 C ATOM 367 SG CYS A 23 -5.640 4.110 -0.604 1.00 0.00 S ATOM 0 H CYS A 23 -7.127 1.552 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.984 3.616 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.275 2.282 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.599 3.778 -3.000 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.532 3.719 -0.047 1.00 0.00 H new ATOM 372 N GLY A 24 -7.287 0.604 -3.585 1.00 0.00 N ATOM 373 CA GLY A 24 -7.316 -0.237 -4.778 1.00 0.00 C ATOM 374 C GLY A 24 -6.002 -0.176 -5.532 1.00 0.00 C ATOM 375 O GLY A 24 -5.853 -0.749 -6.616 1.00 0.00 O ATOM 0 H GLY A 24 -7.094 0.106 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.526 -1.268 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.127 0.084 -5.431 1.00 0.00 H new ATOM 379 N LYS A 25 -5.049 0.511 -4.951 1.00 0.00 N ATOM 380 CA LYS A 25 -3.767 0.711 -5.563 1.00 0.00 C ATOM 381 C LYS A 25 -2.774 -0.263 -4.923 1.00 0.00 C ATOM 382 O LYS A 25 -2.754 -0.407 -3.682 1.00 0.00 O ATOM 383 CB LYS A 25 -3.349 2.200 -5.376 1.00 0.00 C ATOM 384 CG LYS A 25 -2.236 2.720 -6.311 1.00 0.00 C ATOM 385 CD LYS A 25 -0.827 2.260 -5.937 1.00 0.00 C ATOM 386 CE LYS A 25 -0.323 2.936 -4.665 1.00 0.00 C ATOM 387 NZ LYS A 25 -0.230 4.402 -4.826 1.00 0.00 N ATOM 0 H LYS A 25 -5.146 0.948 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.793 0.511 -6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.232 2.823 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.022 2.337 -4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.452 2.395 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.260 3.810 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.824 1.179 -5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.144 2.478 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.994 2.702 -3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.657 2.536 -4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.385 4.794 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.169 4.624 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.179 4.821 -4.746 1.00 0.00 H new ATOM 401 N PRO A 26 -2.014 -0.992 -5.746 1.00 0.00 N ATOM 402 CA PRO A 26 -1.000 -1.938 -5.283 1.00 0.00 C ATOM 403 C PRO A 26 0.225 -1.246 -4.693 1.00 0.00 C ATOM 404 O PRO A 26 0.867 -0.416 -5.339 1.00 0.00 O ATOM 405 CB PRO A 26 -0.620 -2.715 -6.549 1.00 0.00 C ATOM 406 CG PRO A 26 -0.938 -1.793 -7.670 1.00 0.00 C ATOM 407 CD PRO A 26 -2.106 -0.974 -7.224 1.00 0.00 C ATOM 0 HA PRO A 26 -1.380 -2.569 -4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.436 -2.984 -6.546 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.185 -3.644 -6.628 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.084 -1.157 -7.904 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.178 -2.351 -8.575 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.053 0.042 -7.615 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.048 -1.400 -7.570 1.00 0.00 H new ATOM 415 N LEU A 27 0.526 -1.573 -3.473 1.00 0.00 N ATOM 416 CA LEU A 27 1.682 -1.044 -2.799 1.00 0.00 C ATOM 417 C LEU A 27 2.677 -2.156 -2.612 1.00 0.00 C ATOM 418 O LEU A 27 2.286 -3.321 -2.486 1.00 0.00 O ATOM 419 CB LEU A 27 1.334 -0.436 -1.421 1.00 0.00 C ATOM 420 CG LEU A 27 0.599 -1.361 -0.427 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.005 -1.034 0.986 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.903 -1.182 -0.558 1.00 0.00 C ATOM 0 H LEU A 27 -0.026 -2.220 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 27 2.094 -0.243 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.259 -0.099 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.718 0.448 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 27 0.868 -2.392 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.480 -1.693 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.080 -1.174 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.749 0.002 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.411 -1.839 0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.166 -0.146 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.212 -1.432 -1.573 1.00 0.00 H new ATOM 434 N ALA A 28 3.933 -1.818 -2.610 1.00 0.00 N ATOM 435 CA ALA A 28 4.967 -2.790 -2.395 1.00 0.00 C ATOM 436 C ALA A 28 5.062 -3.099 -0.928 1.00 0.00 C ATOM 437 O ALA A 28 4.743 -2.247 -0.097 1.00 0.00 O ATOM 438 CB ALA A 28 6.300 -2.278 -2.919 1.00 0.00 C ATOM 0 H ALA A 28 4.270 -0.866 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 28 4.720 -3.702 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.071 -3.029 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.219 -2.080 -3.988 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.567 -1.358 -2.398 1.00 0.00 H new ATOM 444 N LEU A 29 5.480 -4.306 -0.599 1.00 0.00 N ATOM 445 CA LEU A 29 5.647 -4.701 0.809 1.00 0.00 C ATOM 446 C LEU A 29 6.631 -3.796 1.548 1.00 0.00 C ATOM 447 O LEU A 29 6.508 -3.588 2.744 1.00 0.00 O ATOM 448 CB LEU A 29 6.072 -6.163 0.956 1.00 0.00 C ATOM 449 CG LEU A 29 5.063 -7.220 0.507 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.590 -8.612 0.801 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.728 -7.018 1.192 1.00 0.00 C ATOM 0 H LEU A 29 5.712 -5.035 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 29 4.665 -4.586 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.992 -6.308 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.311 -6.344 2.004 1.00 0.00 H new ATOM 0 HG LEU A 29 4.919 -7.114 -0.568 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.860 -9.354 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.527 -8.767 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.761 -8.717 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.027 -7.782 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.858 -7.094 2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.336 -6.032 0.942 1.00 0.00 H new ATOM 463 N THR A 30 7.575 -3.245 0.831 1.00 0.00 N ATOM 464 CA THR A 30 8.566 -2.360 1.401 1.00 0.00 C ATOM 465 C THR A 30 7.983 -0.921 1.557 1.00 0.00 C ATOM 466 O THR A 30 8.583 -0.045 2.177 1.00 0.00 O ATOM 467 CB THR A 30 9.784 -2.345 0.464 1.00 0.00 C ATOM 468 OG1 THR A 30 10.037 -3.703 0.037 1.00 0.00 O ATOM 469 CG2 THR A 30 11.025 -1.816 1.176 1.00 0.00 C ATOM 0 H THR A 30 7.682 -3.396 -0.172 1.00 0.00 H new ATOM 0 HA THR A 30 8.858 -2.710 2.391 1.00 0.00 H new ATOM 0 HB THR A 30 9.572 -1.692 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.811 -3.718 -0.565 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.869 -1.818 0.486 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.841 -0.799 1.521 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.253 -2.453 2.031 1.00 0.00 H new ATOM 477 N ALA A 31 6.789 -0.715 1.027 1.00 0.00 N ATOM 478 CA ALA A 31 6.133 0.585 1.050 1.00 0.00 C ATOM 479 C ALA A 31 4.926 0.566 1.985 1.00 0.00 C ATOM 480 O ALA A 31 4.163 1.527 2.037 1.00 0.00 O ATOM 481 CB ALA A 31 5.711 0.983 -0.360 1.00 0.00 C ATOM 0 H ALA A 31 6.245 -1.445 0.567 1.00 0.00 H new ATOM 0 HA ALA A 31 6.841 1.324 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.221 1.956 -0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.591 1.037 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.019 0.240 -0.756 1.00 0.00 H new ATOM 487 N ILE A 32 4.765 -0.540 2.715 1.00 0.00 N ATOM 488 CA ILE A 32 3.623 -0.747 3.620 1.00 0.00 C ATOM 489 C ILE A 32 3.427 0.417 4.624 1.00 0.00 C ATOM 490 O ILE A 32 2.337 0.990 4.694 1.00 0.00 O ATOM 491 CB ILE A 32 3.698 -2.138 4.365 1.00 0.00 C ATOM 492 CG1 ILE A 32 2.478 -2.371 5.280 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.989 -2.296 5.162 1.00 0.00 C ATOM 494 CD1 ILE A 32 1.151 -2.452 4.546 1.00 0.00 C ATOM 0 H ILE A 32 5.421 -1.321 2.698 1.00 0.00 H new ATOM 0 HA ILE A 32 2.740 -0.761 2.981 1.00 0.00 H new ATOM 0 HB ILE A 32 3.688 -2.898 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.628 -3.296 5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.427 -1.563 6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.995 -3.267 5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.843 -2.227 4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.053 -1.507 5.911 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.348 -2.617 5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.974 -1.519 4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.178 -3.278 3.836 1.00 0.00 H new ATOM 506 N VAL A 33 4.491 0.809 5.319 1.00 0.00 N ATOM 507 CA VAL A 33 4.401 1.841 6.349 1.00 0.00 C ATOM 508 C VAL A 33 4.112 3.189 5.712 1.00 0.00 C ATOM 509 O VAL A 33 3.192 3.913 6.135 1.00 0.00 O ATOM 510 CB VAL A 33 5.707 1.938 7.194 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.578 2.997 8.288 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.061 0.586 7.800 1.00 0.00 C ATOM 0 H VAL A 33 5.428 0.427 5.188 1.00 0.00 H new ATOM 0 HA VAL A 33 3.587 1.562 7.018 1.00 0.00 H new ATOM 0 HB VAL A 33 6.514 2.238 6.526 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.504 3.042 8.861 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.385 3.968 7.833 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.753 2.737 8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.976 0.678 8.385 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.249 0.253 8.446 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.212 -0.142 7.003 1.00 0.00 H new ATOM 522 N ASP A 34 4.867 3.499 4.667 1.00 0.00 N ATOM 523 CA ASP A 34 4.716 4.760 3.944 1.00 0.00 C ATOM 524 C ASP A 34 3.299 4.923 3.438 1.00 0.00 C ATOM 525 O ASP A 34 2.649 5.977 3.662 1.00 0.00 O ATOM 526 CB ASP A 34 5.698 4.856 2.774 1.00 0.00 C ATOM 527 CG ASP A 34 5.494 6.125 1.960 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.983 7.203 2.373 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.849 6.074 0.903 1.00 0.00 O ATOM 0 H ASP A 34 5.597 2.890 4.297 1.00 0.00 H new ATOM 0 HA ASP A 34 4.938 5.564 4.645 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.719 4.830 3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.577 3.987 2.127 1.00 0.00 H new ATOM 534 N HIS A 35 2.796 3.870 2.811 1.00 0.00 N ATOM 535 CA HIS A 35 1.468 3.888 2.281 1.00 0.00 C ATOM 536 C HIS A 35 0.445 4.078 3.381 1.00 0.00 C ATOM 537 O HIS A 35 -0.310 5.006 3.324 1.00 0.00 O ATOM 538 CB HIS A 35 1.136 2.637 1.435 1.00 0.00 C ATOM 539 CG HIS A 35 -0.262 2.677 0.851 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.543 3.175 -0.390 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.447 2.369 1.402 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.846 3.188 -0.602 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.447 2.712 0.498 1.00 0.00 N ATOM 0 H HIS A 35 3.301 2.996 2.664 1.00 0.00 H new ATOM 0 HA HIS A 35 1.421 4.742 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.861 2.549 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.241 1.747 2.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.157 3.493 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.598 1.931 2.378 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.340 3.523 -1.502 1.00 0.00 H new ATOM 551 N LEU A 36 0.437 3.222 4.399 1.00 0.00 N ATOM 552 CA LEU A 36 -0.602 3.324 5.431 1.00 0.00 C ATOM 553 C LEU A 36 -0.581 4.668 6.166 1.00 0.00 C ATOM 554 O LEU A 36 -1.619 5.144 6.621 1.00 0.00 O ATOM 555 CB LEU A 36 -0.651 2.086 6.376 1.00 0.00 C ATOM 556 CG LEU A 36 0.624 1.688 7.145 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.943 2.643 8.294 1.00 0.00 C ATOM 558 CD2 LEU A 36 0.514 0.261 7.648 1.00 0.00 C ATOM 0 H LEU A 36 1.113 2.471 4.535 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.555 3.306 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.438 2.262 7.110 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.958 1.227 5.779 1.00 0.00 H new ATOM 0 HG LEU A 36 1.454 1.757 6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.851 2.314 8.800 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.091 3.649 7.901 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.115 2.649 9.003 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.422 -0.005 8.189 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.344 0.175 8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.385 -0.414 6.802 1.00 0.00 H new ATOM 570 N GLU A 37 0.583 5.280 6.233 1.00 0.00 N ATOM 571 CA GLU A 37 0.729 6.586 6.837 1.00 0.00 C ATOM 572 C GLU A 37 0.155 7.689 5.920 1.00 0.00 C ATOM 573 O GLU A 37 -0.597 8.564 6.369 1.00 0.00 O ATOM 574 CB GLU A 37 2.218 6.864 7.121 1.00 0.00 C ATOM 575 CG GLU A 37 2.515 8.238 7.717 1.00 0.00 C ATOM 576 CD GLU A 37 1.914 8.432 9.085 1.00 0.00 C ATOM 577 OE1 GLU A 37 0.704 8.690 9.196 1.00 0.00 O ATOM 578 OE2 GLU A 37 2.646 8.332 10.085 1.00 0.00 O ATOM 0 H GLU A 37 1.452 4.887 5.871 1.00 0.00 H new ATOM 0 HA GLU A 37 0.170 6.596 7.773 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.591 6.100 7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.776 6.760 6.190 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.595 8.375 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.134 9.008 7.047 1.00 0.00 H new ATOM 585 N ASN A 38 0.428 7.598 4.630 1.00 0.00 N ATOM 586 CA ASN A 38 0.136 8.684 3.733 1.00 0.00 C ATOM 587 C ASN A 38 -1.150 8.453 3.009 1.00 0.00 C ATOM 588 O ASN A 38 -1.666 9.338 2.330 1.00 0.00 O ATOM 589 CB ASN A 38 1.317 8.864 2.752 1.00 0.00 C ATOM 590 CG ASN A 38 1.108 9.947 1.710 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.619 9.683 0.605 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.469 11.146 2.038 1.00 0.00 N ATOM 0 H ASN A 38 0.851 6.782 4.188 1.00 0.00 H new ATOM 0 HA ASN A 38 0.013 9.602 4.307 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.216 9.096 3.323 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.498 7.917 2.243 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.354 11.913 1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.869 11.324 2.959 1.00 0.00 H new ATOM 599 N HIS A 39 -1.717 7.302 3.198 1.00 0.00 N ATOM 600 CA HIS A 39 -2.843 6.967 2.413 1.00 0.00 C ATOM 601 C HIS A 39 -4.103 7.703 2.834 1.00 0.00 C ATOM 602 O HIS A 39 -4.195 8.170 3.978 1.00 0.00 O ATOM 603 CB HIS A 39 -3.049 5.461 2.258 1.00 0.00 C ATOM 604 CG HIS A 39 -3.933 4.722 3.258 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.660 3.608 2.866 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.186 4.906 4.571 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.347 3.149 3.924 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.059 3.924 4.953 1.00 0.00 N ATOM 0 H HIS A 39 -1.421 6.599 3.875 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.613 7.329 1.411 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.462 5.287 1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.065 4.992 2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.777 5.682 5.201 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.014 2.300 3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.433 3.808 5.895 1.00 0.00 H new