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 -137:sc= -0.0321 USER MOD Set 1.2: A 23 CYS SG : rot 148:sc= 0.305 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -1.02 X(o=-0.77,f=-0.51) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.0206 X(o=-0.77,f=-0.75) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.379 F(o=-1.3,f=-0.38) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= 1.25 (180deg=1.18) USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= 0.556 (180deg=0.548) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 38 ASN : amide:sc= -0.428 K(o=-0.43,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.890 -8.047 -3.439 1.00 0.00 N ATOM 238 CA GLN A 16 5.544 -8.291 -3.836 1.00 0.00 C ATOM 239 C GLN A 16 4.730 -7.031 -3.779 1.00 0.00 C ATOM 240 O GLN A 16 5.042 -6.098 -3.007 1.00 0.00 O ATOM 241 CB GLN A 16 4.902 -9.407 -3.005 1.00 0.00 C ATOM 242 CG GLN A 16 5.696 -10.721 -3.007 1.00 0.00 C ATOM 243 CD GLN A 16 6.079 -11.213 -4.405 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.270 -10.930 -5.399 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.115 -11.864 -4.580 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.564 -8.631 -4.871 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.791 -9.063 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.899 -9.599 -3.387 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.604 -10.586 -2.419 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.106 -11.491 -2.511 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.727 -12.071 -3.791 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.358 -12.195 -5.514 1.00 0.00 H new ATOM 254 N TYR A 17 3.709 -6.996 -4.593 1.00 0.00 N ATOM 255 CA TYR A 17 2.847 -5.860 -4.729 1.00 0.00 C ATOM 256 C TYR A 17 1.443 -6.284 -4.356 1.00 0.00 C ATOM 257 O TYR A 17 0.897 -7.225 -4.924 1.00 0.00 O ATOM 258 CB TYR A 17 2.900 -5.332 -6.179 1.00 0.00 C ATOM 259 CG TYR A 17 4.318 -5.048 -6.661 1.00 0.00 C ATOM 260 CD1 TYR A 17 5.087 -6.063 -7.228 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.893 -3.792 -6.526 1.00 0.00 C ATOM 262 CE1 TYR A 17 6.375 -5.841 -7.645 1.00 0.00 C ATOM 263 CE2 TYR A 17 6.192 -3.558 -6.941 1.00 0.00 C ATOM 264 CZ TYR A 17 6.930 -4.589 -7.499 1.00 0.00 C ATOM 265 OH TYR A 17 8.229 -4.365 -7.905 1.00 0.00 O ATOM 0 H TYR A 17 3.450 -7.779 -5.194 1.00 0.00 H new ATOM 0 HA TYR A 17 3.169 -5.054 -4.070 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.437 -6.062 -6.842 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.309 -4.419 -6.248 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.659 -7.048 -7.342 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.319 -2.987 -6.091 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.950 -6.643 -8.085 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.628 -2.576 -6.830 1.00 0.00 H new ATOM 0 HH TYR A 17 8.469 -3.430 -7.734 1.00 0.00 H new ATOM 275 N ARG A 18 0.884 -5.615 -3.404 1.00 0.00 N ATOM 276 CA ARG A 18 -0.419 -5.936 -2.868 1.00 0.00 C ATOM 277 C ARG A 18 -1.326 -4.732 -3.007 1.00 0.00 C ATOM 278 O ARG A 18 -0.852 -3.600 -2.933 1.00 0.00 O ATOM 279 CB ARG A 18 -0.246 -6.351 -1.398 1.00 0.00 C ATOM 280 CG ARG A 18 -1.520 -6.583 -0.607 1.00 0.00 C ATOM 281 CD ARG A 18 -1.180 -7.115 0.770 1.00 0.00 C ATOM 282 NE ARG A 18 -2.351 -7.256 1.634 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.481 -8.170 2.606 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.584 -9.153 2.743 1.00 0.00 N ATOM 285 NH2 ARG A 18 -3.528 -8.120 3.420 1.00 0.00 N ATOM 0 H ARG A 18 1.322 -4.808 -2.959 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.877 -6.761 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.345 -7.266 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.335 -5.580 -0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.079 -5.651 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.161 -7.291 -1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.692 -8.084 0.668 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.463 -6.445 1.245 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.127 -6.611 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.791 -9.213 2.104 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.693 -9.843 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.229 -7.388 3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.631 -8.813 4.161 1.00 0.00 H new ATOM 299 N VAL A 19 -2.599 -4.955 -3.255 1.00 0.00 N ATOM 300 CA VAL A 19 -3.531 -3.860 -3.382 1.00 0.00 C ATOM 301 C VAL A 19 -4.077 -3.467 -2.022 1.00 0.00 C ATOM 302 O VAL A 19 -4.324 -4.317 -1.162 1.00 0.00 O ATOM 303 CB VAL A 19 -4.700 -4.131 -4.388 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.164 -4.415 -5.784 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.621 -5.256 -3.922 1.00 0.00 C ATOM 0 H VAL A 19 -3.009 -5.882 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.963 -3.031 -3.804 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.300 -3.222 -4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.997 -4.600 -6.463 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.593 -3.556 -6.136 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.518 -5.293 -5.754 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.414 -5.404 -4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.047 -6.177 -3.818 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.060 -4.992 -2.960 1.00 0.00 H new ATOM 315 N CYS A 20 -4.204 -2.196 -1.813 1.00 0.00 N ATOM 316 CA CYS A 20 -4.733 -1.676 -0.576 1.00 0.00 C ATOM 317 C CYS A 20 -6.247 -1.731 -0.556 1.00 0.00 C ATOM 318 O CYS A 20 -6.903 -1.527 -1.586 1.00 0.00 O ATOM 319 CB CYS A 20 -4.259 -0.250 -0.352 1.00 0.00 C ATOM 320 SG CYS A 20 -5.040 0.610 1.063 1.00 0.00 S ATOM 0 H CYS A 20 -3.945 -1.480 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.361 -2.305 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.180 -0.261 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.448 0.326 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.348 1.825 0.716 1.00 0.00 H new ATOM 325 N GLU A 21 -6.765 -1.979 0.620 1.00 0.00 N ATOM 326 CA GLU A 21 -8.176 -2.077 0.943 1.00 0.00 C ATOM 327 C GLU A 21 -9.007 -0.921 0.362 1.00 0.00 C ATOM 328 O GLU A 21 -9.801 -1.110 -0.548 1.00 0.00 O ATOM 329 CB GLU A 21 -8.257 -2.037 2.455 1.00 0.00 C ATOM 330 CG GLU A 21 -9.624 -1.948 3.064 1.00 0.00 C ATOM 331 CD GLU A 21 -9.488 -1.551 4.494 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.377 -0.341 4.769 1.00 0.00 O ATOM 333 OE2 GLU A 21 -9.413 -2.434 5.368 1.00 0.00 O ATOM 0 H GLU A 21 -6.175 -2.129 1.438 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.585 -2.991 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.771 -2.932 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.676 -1.183 2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.230 -1.219 2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.135 -2.907 2.986 1.00 0.00 H new ATOM 340 N LYS A 22 -8.776 0.270 0.866 1.00 0.00 N ATOM 341 CA LYS A 22 -9.607 1.405 0.519 1.00 0.00 C ATOM 342 C LYS A 22 -9.122 2.185 -0.687 1.00 0.00 C ATOM 343 O LYS A 22 -9.837 3.042 -1.199 1.00 0.00 O ATOM 344 CB LYS A 22 -9.836 2.324 1.730 1.00 0.00 C ATOM 345 CG LYS A 22 -8.571 2.729 2.482 1.00 0.00 C ATOM 346 CD LYS A 22 -8.853 3.805 3.532 1.00 0.00 C ATOM 347 CE LYS A 22 -9.910 3.377 4.576 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.497 2.222 5.416 1.00 0.00 N ATOM 0 H LYS A 22 -8.020 0.480 1.518 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.566 0.981 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.343 3.227 1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.509 1.822 2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.140 1.853 2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.830 3.098 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.925 4.054 4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.193 4.712 3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.129 4.225 5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.835 3.124 4.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.045 2.222 6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.673 1.337 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.484 2.298 5.637 1.00 0.00 H new ATOM 362 N CYS A 23 -7.929 1.914 -1.139 1.00 0.00 N ATOM 363 CA CYS A 23 -7.405 2.652 -2.273 1.00 0.00 C ATOM 364 C CYS A 23 -7.495 1.851 -3.565 1.00 0.00 C ATOM 365 O CYS A 23 -7.657 2.419 -4.635 1.00 0.00 O ATOM 366 CB CYS A 23 -5.963 3.085 -2.026 1.00 0.00 C ATOM 367 SG CYS A 23 -5.721 4.046 -0.498 1.00 0.00 S ATOM 0 H CYS A 23 -7.306 1.204 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.026 3.541 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.331 2.198 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.624 3.681 -2.874 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.542 3.797 -0.011 1.00 0.00 H new ATOM 372 N GLY A 24 -7.374 0.526 -3.467 1.00 0.00 N ATOM 373 CA GLY A 24 -7.363 -0.321 -4.659 1.00 0.00 C ATOM 374 C GLY A 24 -6.038 -0.233 -5.400 1.00 0.00 C ATOM 375 O GLY A 24 -5.866 -0.814 -6.465 1.00 0.00 O ATOM 0 H GLY A 24 -7.283 0.022 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.551 -1.356 -4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.173 -0.023 -5.325 1.00 0.00 H new ATOM 379 N LYS A 25 -5.106 0.489 -4.817 1.00 0.00 N ATOM 380 CA LYS A 25 -3.807 0.698 -5.398 1.00 0.00 C ATOM 381 C LYS A 25 -2.872 -0.409 -4.999 1.00 0.00 C ATOM 382 O LYS A 25 -2.855 -0.790 -3.823 1.00 0.00 O ATOM 383 CB LYS A 25 -3.206 2.001 -4.897 1.00 0.00 C ATOM 384 CG LYS A 25 -1.843 2.265 -5.507 1.00 0.00 C ATOM 385 CD LYS A 25 -1.246 3.522 -5.005 1.00 0.00 C ATOM 386 CE LYS A 25 0.069 3.827 -5.719 1.00 0.00 C ATOM 387 NZ LYS A 25 1.077 2.736 -5.559 1.00 0.00 N ATOM 0 H LYS A 25 -5.235 0.950 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.931 0.725 -6.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.877 2.826 -5.136 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.118 1.966 -3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.177 1.432 -5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.935 2.315 -6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.944 4.345 -5.154 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.071 3.443 -3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.126 3.984 -6.780 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.482 4.758 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.967 3.015 -6.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.248 2.567 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.718 1.865 -5.999 1.00 0.00 H new ATOM 401 N PRO A 26 -2.119 -0.966 -5.943 1.00 0.00 N ATOM 402 CA PRO A 26 -1.060 -1.898 -5.627 1.00 0.00 C ATOM 403 C PRO A 26 0.184 -1.146 -5.129 1.00 0.00 C ATOM 404 O PRO A 26 0.528 -0.051 -5.633 1.00 0.00 O ATOM 405 CB PRO A 26 -0.777 -2.598 -6.957 1.00 0.00 C ATOM 406 CG PRO A 26 -1.172 -1.608 -7.997 1.00 0.00 C ATOM 407 CD PRO A 26 -2.268 -0.768 -7.402 1.00 0.00 C ATOM 0 HA PRO A 26 -1.331 -2.598 -4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.275 -2.868 -7.046 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.351 -3.520 -7.049 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.322 -0.988 -8.284 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.518 -2.112 -8.899 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.160 0.282 -7.675 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.250 -1.088 -7.750 1.00 0.00 H new ATOM 415 N LEU A 27 0.793 -1.678 -4.123 1.00 0.00 N ATOM 416 CA LEU A 27 1.991 -1.133 -3.549 1.00 0.00 C ATOM 417 C LEU A 27 2.880 -2.270 -3.150 1.00 0.00 C ATOM 418 O LEU A 27 2.394 -3.376 -2.912 1.00 0.00 O ATOM 419 CB LEU A 27 1.691 -0.270 -2.305 1.00 0.00 C ATOM 420 CG LEU A 27 0.849 -0.934 -1.198 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.246 -0.401 0.155 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.632 -0.653 -1.421 1.00 0.00 C ATOM 0 H LEU A 27 0.468 -2.527 -3.660 1.00 0.00 H new ATOM 0 HA LEU A 27 2.471 -0.494 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.640 0.045 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.175 0.633 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 27 1.029 -2.008 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.642 -0.880 0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.300 -0.614 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.083 0.676 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.215 -1.128 -0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.805 0.423 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.937 -1.053 -2.388 1.00 0.00 H new ATOM 434 N ALA A 28 4.150 -2.025 -3.084 1.00 0.00 N ATOM 435 CA ALA A 28 5.071 -3.036 -2.656 1.00 0.00 C ATOM 436 C ALA A 28 5.070 -3.098 -1.162 1.00 0.00 C ATOM 437 O ALA A 28 4.936 -2.070 -0.487 1.00 0.00 O ATOM 438 CB ALA A 28 6.458 -2.758 -3.179 1.00 0.00 C ATOM 0 H ALA A 28 4.577 -1.130 -3.322 1.00 0.00 H new ATOM 0 HA ALA A 28 4.757 -3.999 -3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.138 -3.540 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.439 -2.741 -4.269 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.801 -1.793 -2.807 1.00 0.00 H new ATOM 444 N LEU A 29 5.217 -4.290 -0.655 1.00 0.00 N ATOM 445 CA LEU A 29 5.197 -4.565 0.786 1.00 0.00 C ATOM 446 C LEU A 29 6.251 -3.776 1.574 1.00 0.00 C ATOM 447 O LEU A 29 6.065 -3.505 2.740 1.00 0.00 O ATOM 448 CB LEU A 29 5.324 -6.072 1.050 1.00 0.00 C ATOM 449 CG LEU A 29 4.041 -6.940 0.931 1.00 0.00 C ATOM 450 CD1 LEU A 29 3.277 -6.687 -0.357 1.00 0.00 C ATOM 451 CD2 LEU A 29 4.417 -8.396 0.996 1.00 0.00 C ATOM 0 H LEU A 29 5.357 -5.123 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 29 4.230 -4.219 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.064 -6.472 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.725 -6.203 2.055 1.00 0.00 H new ATOM 0 HG LEU A 29 3.389 -6.664 1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.391 -7.321 -0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.976 -5.640 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.915 -6.918 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.519 -9.008 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.095 -8.634 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.910 -8.602 1.946 1.00 0.00 H new ATOM 463 N THR A 30 7.321 -3.378 0.919 1.00 0.00 N ATOM 464 CA THR A 30 8.377 -2.610 1.561 1.00 0.00 C ATOM 465 C THR A 30 7.877 -1.185 1.909 1.00 0.00 C ATOM 466 O THR A 30 8.356 -0.539 2.851 1.00 0.00 O ATOM 467 CB THR A 30 9.561 -2.485 0.590 1.00 0.00 C ATOM 468 OG1 THR A 30 9.775 -3.761 -0.051 1.00 0.00 O ATOM 469 CG2 THR A 30 10.828 -2.077 1.335 1.00 0.00 C ATOM 0 H THR A 30 7.487 -3.574 -0.068 1.00 0.00 H new ATOM 0 HA THR A 30 8.677 -3.120 2.476 1.00 0.00 H new ATOM 0 HB THR A 30 9.333 -1.720 -0.152 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.528 -3.692 -0.674 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.654 -1.994 0.629 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.670 -1.115 1.823 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.067 -2.830 2.086 1.00 0.00 H new ATOM 477 N ALA A 31 6.889 -0.733 1.173 1.00 0.00 N ATOM 478 CA ALA A 31 6.396 0.617 1.290 1.00 0.00 C ATOM 479 C ALA A 31 5.084 0.673 2.054 1.00 0.00 C ATOM 480 O ALA A 31 4.452 1.743 2.132 1.00 0.00 O ATOM 481 CB ALA A 31 6.229 1.211 -0.085 1.00 0.00 C ATOM 0 H ALA A 31 6.403 -1.295 0.474 1.00 0.00 H new ATOM 0 HA ALA A 31 7.124 1.199 1.855 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.856 2.232 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.191 1.219 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.519 0.613 -0.656 1.00 0.00 H new ATOM 487 N ILE A 32 4.670 -0.473 2.616 1.00 0.00 N ATOM 488 CA ILE A 32 3.388 -0.579 3.324 1.00 0.00 C ATOM 489 C ILE A 32 3.212 0.515 4.387 1.00 0.00 C ATOM 490 O ILE A 32 2.190 1.171 4.410 1.00 0.00 O ATOM 491 CB ILE A 32 3.131 -2.011 3.949 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.747 -2.094 4.637 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.221 -2.401 4.946 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.565 -1.843 3.717 1.00 0.00 C ATOM 0 H ILE A 32 5.207 -1.340 2.593 1.00 0.00 H new ATOM 0 HA ILE A 32 2.630 -0.427 2.555 1.00 0.00 H new ATOM 0 HB ILE A 32 3.153 -2.716 3.118 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.638 -3.082 5.085 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.717 -1.369 5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.007 -3.390 5.351 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.187 -2.417 4.441 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.248 -1.674 5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.362 -1.922 4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.644 -0.844 3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.563 -2.583 2.917 1.00 0.00 H new ATOM 506 N VAL A 33 4.231 0.749 5.198 1.00 0.00 N ATOM 507 CA VAL A 33 4.135 1.719 6.285 1.00 0.00 C ATOM 508 C VAL A 33 3.967 3.155 5.781 1.00 0.00 C ATOM 509 O VAL A 33 3.150 3.920 6.320 1.00 0.00 O ATOM 510 CB VAL A 33 5.320 1.616 7.294 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.274 0.284 8.024 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.670 1.779 6.597 1.00 0.00 C ATOM 0 H VAL A 33 5.135 0.282 5.127 1.00 0.00 H new ATOM 0 HA VAL A 33 3.227 1.456 6.827 1.00 0.00 H new ATOM 0 HB VAL A 33 5.212 2.428 8.013 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.106 0.224 8.725 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.334 0.200 8.569 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.349 -0.529 7.302 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.471 1.701 7.332 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.789 0.997 5.847 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.715 2.755 6.114 1.00 0.00 H new ATOM 522 N ASP A 34 4.694 3.504 4.729 1.00 0.00 N ATOM 523 CA ASP A 34 4.637 4.849 4.159 1.00 0.00 C ATOM 524 C ASP A 34 3.258 5.082 3.616 1.00 0.00 C ATOM 525 O ASP A 34 2.557 6.019 4.031 1.00 0.00 O ATOM 526 CB ASP A 34 5.676 5.032 3.039 1.00 0.00 C ATOM 527 CG ASP A 34 7.096 4.778 3.494 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.712 5.665 4.126 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.626 3.677 3.220 1.00 0.00 O ATOM 0 H ASP A 34 5.335 2.873 4.248 1.00 0.00 H new ATOM 0 HA ASP A 34 4.866 5.572 4.942 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.438 4.356 2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.603 6.047 2.647 1.00 0.00 H new ATOM 534 N HIS A 35 2.832 4.168 2.749 1.00 0.00 N ATOM 535 CA HIS A 35 1.514 4.240 2.158 1.00 0.00 C ATOM 536 C HIS A 35 0.446 4.261 3.233 1.00 0.00 C ATOM 537 O HIS A 35 -0.403 5.127 3.239 1.00 0.00 O ATOM 538 CB HIS A 35 1.248 3.060 1.182 1.00 0.00 C ATOM 539 CG HIS A 35 -0.181 3.025 0.652 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.538 3.467 -0.583 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.328 2.673 1.267 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.850 3.409 -0.727 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.367 2.932 0.420 1.00 0.00 N ATOM 0 H HIS A 35 3.388 3.369 2.444 1.00 0.00 H new ATOM 0 HA HIS A 35 1.473 5.167 1.587 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.938 3.131 0.341 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.462 2.121 1.692 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.113 3.796 -1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.411 2.257 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.407 3.693 -1.607 1.00 0.00 H new ATOM 551 N LEU A 36 0.503 3.305 4.134 1.00 0.00 N ATOM 552 CA LEU A 36 -0.531 3.137 5.132 1.00 0.00 C ATOM 553 C LEU A 36 -0.675 4.392 5.994 1.00 0.00 C ATOM 554 O LEU A 36 -1.773 4.732 6.418 1.00 0.00 O ATOM 555 CB LEU A 36 -0.255 1.910 5.992 1.00 0.00 C ATOM 556 CG LEU A 36 -1.408 1.425 6.852 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.512 0.818 5.988 1.00 0.00 C ATOM 558 CD2 LEU A 36 -0.924 0.447 7.905 1.00 0.00 C ATOM 0 H LEU A 36 1.262 2.626 4.196 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.478 2.982 4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.052 1.094 5.338 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.590 2.131 6.644 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.831 2.284 7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.328 0.477 6.626 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.885 1.570 5.293 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.112 -0.027 5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.769 0.114 8.508 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.464 -0.413 7.419 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.191 0.936 8.546 1.00 0.00 H new ATOM 570 N GLU A 37 0.418 5.091 6.219 1.00 0.00 N ATOM 571 CA GLU A 37 0.354 6.321 6.969 1.00 0.00 C ATOM 572 C GLU A 37 0.009 7.556 6.128 1.00 0.00 C ATOM 573 O GLU A 37 -0.483 8.537 6.678 1.00 0.00 O ATOM 574 CB GLU A 37 1.615 6.566 7.763 1.00 0.00 C ATOM 575 CG GLU A 37 1.784 5.638 8.942 1.00 0.00 C ATOM 576 CD GLU A 37 2.955 6.024 9.789 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.861 7.033 10.525 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.995 5.353 9.727 1.00 0.00 O ATOM 0 H GLU A 37 1.350 4.830 5.896 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.477 6.175 7.659 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.475 6.459 7.102 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.614 7.596 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.878 5.651 9.547 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.915 4.617 8.585 1.00 0.00 H new ATOM 585 N ASN A 38 0.240 7.543 4.815 1.00 0.00 N ATOM 586 CA ASN A 38 -0.035 8.749 4.051 1.00 0.00 C ATOM 587 C ASN A 38 -1.204 8.583 3.148 1.00 0.00 C ATOM 588 O ASN A 38 -1.558 9.500 2.389 1.00 0.00 O ATOM 589 CB ASN A 38 1.199 9.276 3.269 1.00 0.00 C ATOM 590 CG ASN A 38 1.740 8.347 2.167 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.015 7.551 1.565 1.00 0.00 O ATOM 592 ND2 ASN A 38 3.018 8.461 1.887 1.00 0.00 N ATOM 0 H ASN A 38 0.599 6.750 4.283 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.284 9.510 4.791 1.00 0.00 H new ATOM 0 HB2 ASN A 38 0.937 10.232 2.816 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.001 9.470 3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 38 3.434 7.883 1.156 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.595 9.127 2.400 1.00 0.00 H new ATOM 599 N HIS A 39 -1.826 7.438 3.221 1.00 0.00 N ATOM 600 CA HIS A 39 -2.884 7.175 2.326 1.00 0.00 C ATOM 601 C HIS A 39 -4.109 8.031 2.560 1.00 0.00 C ATOM 602 O HIS A 39 -4.507 8.291 3.696 1.00 0.00 O ATOM 603 CB HIS A 39 -3.185 5.704 2.115 1.00 0.00 C ATOM 604 CG HIS A 39 -3.912 4.945 3.191 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.505 3.734 2.902 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.107 5.174 4.498 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.057 3.251 4.026 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.810 4.117 4.989 1.00 0.00 N ATOM 0 H HIS A 39 -1.613 6.693 3.884 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.500 7.499 1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.769 5.616 1.199 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.237 5.197 1.938 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.770 6.035 5.056 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.603 2.324 4.124 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.103 4.010 5.960 1.00 0.00 H new