USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 : X 19 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 180:sc= 0 USER MOD Single : X 31 ASN : amide:sc= -0.253 K(o=-0.25,f=-9.4!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= -2.28! C(o=-2.3!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 3.353 -3.023 1.372 1.00 0.00 N ATOM 188 CA CYS X 16 2.029 -3.486 1.769 1.00 0.00 C ATOM 189 C CYS X 16 1.779 -4.882 1.217 1.00 0.00 C ATOM 190 O CYS X 16 1.510 -5.813 1.969 1.00 0.00 O ATOM 191 CB CYS X 16 0.926 -2.533 1.293 1.00 0.00 C ATOM 192 SG CYS X 16 -0.753 -3.056 1.789 1.00 0.00 S ATOM 0 HA CYS X 16 2.001 -3.511 2.858 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.120 -1.537 1.691 1.00 0.00 H new ATOM 0 HB3 CYS X 16 0.968 -2.455 0.207 1.00 0.00 H new ATOM 197 N ALA X 17 1.902 -5.029 -0.097 1.00 0.00 N ATOM 198 CA ALA X 17 1.704 -6.319 -0.740 1.00 0.00 C ATOM 199 C ALA X 17 2.725 -7.336 -0.249 1.00 0.00 C ATOM 200 O ALA X 17 2.371 -8.465 0.082 1.00 0.00 O ATOM 201 CB ALA X 17 1.778 -6.177 -2.251 1.00 0.00 C ATOM 0 H ALA X 17 2.138 -4.270 -0.736 1.00 0.00 H new ATOM 0 HA ALA X 17 0.711 -6.681 -0.473 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.628 -7.151 -2.716 1.00 0.00 H new ATOM 0 HB2 ALA X 17 1.003 -5.490 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA X 17 2.756 -5.788 -2.532 1.00 0.00 H new ATOM 207 N ALA X 18 3.989 -6.925 -0.195 1.00 0.00 N ATOM 208 CA ALA X 18 5.064 -7.804 0.260 1.00 0.00 C ATOM 209 C ALA X 18 4.810 -8.300 1.682 1.00 0.00 C ATOM 210 O ALA X 18 4.948 -9.492 1.968 1.00 0.00 O ATOM 211 CB ALA X 18 6.402 -7.082 0.182 1.00 0.00 C ATOM 0 H ALA X 18 4.295 -5.989 -0.461 1.00 0.00 H new ATOM 0 HA ALA X 18 5.091 -8.673 -0.398 1.00 0.00 H new ATOM 0 HB1 ALA X 18 7.195 -7.747 0.524 1.00 0.00 H new ATOM 0 HB2 ALA X 18 6.596 -6.786 -0.849 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.374 -6.195 0.815 1.00 0.00 H new ATOM 217 N HIS X 19 4.429 -7.382 2.564 1.00 0.00 N ATOM 218 CA HIS X 19 4.147 -7.722 3.951 1.00 0.00 C ATOM 219 C HIS X 19 2.931 -8.628 4.020 1.00 0.00 C ATOM 220 O HIS X 19 2.898 -9.576 4.800 1.00 0.00 O ATOM 221 CB HIS X 19 3.914 -6.461 4.784 1.00 0.00 C ATOM 222 CG HIS X 19 4.189 -6.648 6.243 1.00 0.00 C ATOM 223 ND1 HIS X 19 5.437 -6.956 6.735 1.00 0.00 N ATOM 224 CD2 HIS X 19 3.376 -6.566 7.321 1.00 0.00 C ATOM 225 CE1 HIS X 19 5.382 -7.052 8.046 1.00 0.00 C ATOM 226 NE2 HIS X 19 4.142 -6.821 8.429 1.00 0.00 N ATOM 0 H HIS X 19 4.309 -6.394 2.340 1.00 0.00 H new ATOM 0 HA HIS X 19 5.010 -8.246 4.363 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.549 -5.661 4.403 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.881 -6.137 4.656 1.00 0.00 H new ATOM 0 HD2 HIS X 19 2.320 -6.341 7.311 1.00 0.00 H new ATOM 0 HE1 HIS X 19 6.212 -7.281 8.698 1.00 0.00 H new ATOM 0 HE2 HIS X 19 3.807 -6.830 9.392 1.00 0.00 H new ATOM 235 N CYS X 20 1.941 -8.341 3.182 1.00 0.00 N ATOM 236 CA CYS X 20 0.727 -9.140 3.129 1.00 0.00 C ATOM 237 C CYS X 20 1.055 -10.566 2.710 1.00 0.00 C ATOM 238 O CYS X 20 0.552 -11.519 3.299 1.00 0.00 O ATOM 239 CB CYS X 20 -0.287 -8.523 2.167 1.00 0.00 C ATOM 240 SG CYS X 20 -1.019 -6.964 2.761 1.00 0.00 S ATOM 0 H CYS X 20 1.958 -7.558 2.529 1.00 0.00 H new ATOM 0 HA CYS X 20 0.284 -9.159 4.125 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.200 -8.342 1.209 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.086 -9.242 1.987 1.00 0.00 H new ATOM 245 N ILE X 21 1.923 -10.712 1.713 1.00 0.00 N ATOM 246 CA ILE X 21 2.333 -12.030 1.247 1.00 0.00 C ATOM 247 C ILE X 21 2.998 -12.791 2.388 1.00 0.00 C ATOM 248 O ILE X 21 2.719 -13.968 2.614 1.00 0.00 O ATOM 249 CB ILE X 21 3.292 -11.941 0.040 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.595 -11.254 -1.138 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.776 -13.327 -0.363 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.504 -10.995 -2.320 1.00 0.00 C ATOM 0 H ILE X 21 2.355 -9.934 1.214 1.00 0.00 H new ATOM 0 HA ILE X 21 1.441 -12.562 0.917 1.00 0.00 H new ATOM 0 HB ILE X 21 4.159 -11.347 0.328 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.759 -11.872 -1.464 1.00 0.00 H new ATOM 0 HG13 ILE X 21 2.177 -10.306 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.451 -13.243 -1.215 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.303 -13.786 0.473 1.00 0.00 H new ATOM 0 HG23 ILE X 21 2.921 -13.946 -0.636 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.939 -10.507 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE X 21 4.327 -10.351 -2.012 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.902 -11.941 -2.687 1.00 0.00 H new ATOM 264 N ALA X 22 3.848 -12.089 3.126 1.00 0.00 N ATOM 265 CA ALA X 22 4.534 -12.666 4.274 1.00 0.00 C ATOM 266 C ALA X 22 3.526 -13.027 5.363 1.00 0.00 C ATOM 267 O ALA X 22 3.724 -13.970 6.129 1.00 0.00 O ATOM 268 CB ALA X 22 5.573 -11.695 4.812 1.00 0.00 C ATOM 0 H ALA X 22 4.080 -11.112 2.948 1.00 0.00 H new ATOM 0 HA ALA X 22 5.044 -13.576 3.956 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.077 -12.140 5.670 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.304 -11.477 4.034 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.083 -10.771 5.119 1.00 0.00 H new ATOM 274 N ARG X 23 2.443 -12.262 5.419 1.00 0.00 N ATOM 275 CA ARG X 23 1.381 -12.476 6.396 1.00 0.00 C ATOM 276 C ARG X 23 0.374 -13.516 5.878 1.00 0.00 C ATOM 277 O ARG X 23 -0.774 -13.565 6.315 1.00 0.00 O ATOM 278 CB ARG X 23 0.690 -11.136 6.697 1.00 0.00 C ATOM 279 CG ARG X 23 -0.252 -11.144 7.897 1.00 0.00 C ATOM 280 CD ARG X 23 0.469 -11.464 9.200 1.00 0.00 C ATOM 281 NE ARG X 23 0.831 -12.878 9.311 1.00 0.00 N ATOM 282 CZ ARG X 23 -0.053 -13.874 9.437 1.00 0.00 C ATOM 283 NH1 ARG X 23 -1.354 -13.612 9.536 1.00 0.00 N ATOM 284 NH2 ARG X 23 0.366 -15.134 9.468 1.00 0.00 N ATOM 0 H ARG X 23 2.276 -11.477 4.790 1.00 0.00 H new ATOM 0 HA ARG X 23 1.810 -12.865 7.319 1.00 0.00 H new ATOM 0 HB2 ARG X 23 1.457 -10.380 6.863 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.126 -10.830 5.815 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -0.736 -10.171 7.982 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -1.040 -11.878 7.732 1.00 0.00 H new ATOM 0 HD2 ARG X 23 1.371 -10.855 9.271 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -0.168 -11.189 10.040 1.00 0.00 H new ATOM 0 HE ARG X 23 1.822 -13.120 9.291 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -1.683 -12.647 9.516 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -2.022 -14.377 9.632 1.00 0.00 H new ATOM 0 HH21 ARG X 23 1.362 -15.342 9.396 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -0.308 -15.893 9.564 1.00 0.00 H new ATOM 298 N ARG X 24 0.835 -14.355 4.951 1.00 0.00 N ATOM 299 CA ARG X 24 0.022 -15.419 4.359 1.00 0.00 C ATOM 300 C ARG X 24 -1.128 -14.892 3.499 1.00 0.00 C ATOM 301 O ARG X 24 -2.268 -15.343 3.631 1.00 0.00 O ATOM 302 CB ARG X 24 -0.522 -16.367 5.431 1.00 0.00 C ATOM 303 CG ARG X 24 0.462 -17.448 5.846 1.00 0.00 C ATOM 304 CD ARG X 24 -0.211 -18.514 6.695 1.00 0.00 C ATOM 305 NE ARG X 24 -1.375 -19.097 6.020 1.00 0.00 N ATOM 306 CZ ARG X 24 -2.085 -20.117 6.500 1.00 0.00 C ATOM 307 NH1 ARG X 24 -1.716 -20.722 7.621 1.00 0.00 N ATOM 308 NH2 ARG X 24 -3.156 -20.539 5.840 1.00 0.00 N ATOM 0 H ARG X 24 1.787 -14.316 4.587 1.00 0.00 H new ATOM 0 HA ARG X 24 0.693 -15.969 3.699 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -0.802 -15.786 6.310 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -1.431 -16.839 5.059 1.00 0.00 H new ATOM 0 HG2 ARG X 24 0.895 -17.908 4.958 1.00 0.00 H new ATOM 0 HG3 ARG X 24 1.283 -17.000 6.406 1.00 0.00 H new ATOM 0 HD2 ARG X 24 0.507 -19.301 6.925 1.00 0.00 H new ATOM 0 HD3 ARG X 24 -0.522 -18.079 7.645 1.00 0.00 H new ATOM 0 HE ARG X 24 -1.659 -18.696 5.126 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -0.884 -20.407 8.121 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -2.264 -21.502 7.983 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -3.432 -20.083 4.970 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -3.704 -21.319 6.202 1.00 0.00 H new ATOM 322 N TYR X 25 -0.822 -13.980 2.590 1.00 0.00 N ATOM 323 CA TYR X 25 -1.826 -13.442 1.677 1.00 0.00 C ATOM 324 C TYR X 25 -1.264 -13.415 0.267 1.00 0.00 C ATOM 325 O TYR X 25 -0.053 -13.331 0.079 1.00 0.00 O ATOM 326 CB TYR X 25 -2.286 -12.031 2.062 1.00 0.00 C ATOM 327 CG TYR X 25 -3.020 -11.941 3.378 1.00 0.00 C ATOM 328 CD1 TYR X 25 -4.391 -12.151 3.448 1.00 0.00 C ATOM 329 CD2 TYR X 25 -2.346 -11.623 4.547 1.00 0.00 C ATOM 330 CE1 TYR X 25 -5.067 -12.050 4.649 1.00 0.00 C ATOM 331 CE2 TYR X 25 -3.013 -11.524 5.750 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.370 -11.737 5.797 1.00 0.00 C ATOM 333 OH TYR X 25 -5.033 -11.633 6.997 1.00 0.00 O ATOM 0 H TYR X 25 0.114 -13.595 2.462 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.696 -14.096 1.737 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.414 -11.378 2.103 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -2.934 -11.648 1.274 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -4.938 -12.397 2.550 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -1.280 -11.450 4.515 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -6.134 -12.215 4.688 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -2.471 -11.280 6.652 1.00 0.00 H new ATOM 0 HH TYR X 25 -4.394 -11.408 7.705 1.00 0.00 H new ATOM 343 N ARG X 26 -2.144 -13.494 -0.716 1.00 0.00 N ATOM 344 CA ARG X 26 -1.732 -13.479 -2.114 1.00 0.00 C ATOM 345 C ARG X 26 -1.185 -12.104 -2.489 1.00 0.00 C ATOM 346 O ARG X 26 -0.287 -11.981 -3.326 1.00 0.00 O ATOM 347 CB ARG X 26 -2.915 -13.845 -3.006 1.00 0.00 C ATOM 348 CG ARG X 26 -2.529 -14.223 -4.426 1.00 0.00 C ATOM 349 CD ARG X 26 -3.737 -14.734 -5.197 1.00 0.00 C ATOM 350 NE ARG X 26 -4.430 -15.799 -4.470 1.00 0.00 N ATOM 351 CZ ARG X 26 -3.965 -17.043 -4.331 1.00 0.00 C ATOM 352 NH1 ARG X 26 -2.883 -17.435 -4.995 1.00 0.00 N ATOM 353 NH2 ARG X 26 -4.612 -17.907 -3.560 1.00 0.00 N ATOM 0 H ARG X 26 -3.151 -13.569 -0.574 1.00 0.00 H new ATOM 0 HA ARG X 26 -0.941 -14.215 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -3.453 -14.678 -2.554 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.604 -13.001 -3.041 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -2.107 -13.357 -4.936 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -1.754 -14.990 -4.405 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -4.427 -13.910 -5.381 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -3.417 -15.106 -6.170 1.00 0.00 H new ATOM 0 HE ARG X 26 -5.328 -15.576 -4.041 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -2.402 -16.784 -5.616 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -2.533 -18.387 -4.884 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -5.462 -17.620 -3.075 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -4.259 -18.858 -3.452 1.00 0.00 H new ATOM 367 N GLY X 27 -1.733 -11.077 -1.854 1.00 0.00 N ATOM 368 CA GLY X 27 -1.304 -9.719 -2.108 1.00 0.00 C ATOM 369 C GLY X 27 -2.034 -8.730 -1.224 1.00 0.00 C ATOM 370 O GLY X 27 -2.406 -9.058 -0.094 1.00 0.00 O ATOM 0 H GLY X 27 -2.475 -11.164 -1.160 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.231 -9.638 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.480 -9.471 -3.155 1.00 0.00 H new ATOM 374 N GLY X 28 -2.256 -7.532 -1.733 1.00 0.00 N ATOM 375 CA GLY X 28 -2.952 -6.521 -0.968 1.00 0.00 C ATOM 376 C GLY X 28 -3.560 -5.459 -1.856 1.00 0.00 C ATOM 377 O GLY X 28 -2.893 -4.928 -2.746 1.00 0.00 O ATOM 0 H GLY X 28 -1.966 -7.239 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -3.737 -6.991 -0.375 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.259 -6.055 -0.268 1.00 0.00 H new ATOM 381 N TYR X 29 -4.823 -5.149 -1.618 1.00 0.00 N ATOM 382 CA TYR X 29 -5.517 -4.143 -2.403 1.00 0.00 C ATOM 383 C TYR X 29 -5.409 -2.783 -1.731 1.00 0.00 C ATOM 384 O TYR X 29 -5.583 -2.660 -0.517 1.00 0.00 O ATOM 385 CB TYR X 29 -6.990 -4.534 -2.612 1.00 0.00 C ATOM 386 CG TYR X 29 -7.814 -4.631 -1.340 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.443 -3.513 -0.801 1.00 0.00 C ATOM 388 CD2 TYR X 29 -7.978 -5.845 -0.691 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.204 -3.606 0.348 1.00 0.00 C ATOM 390 CE2 TYR X 29 -8.738 -5.948 0.457 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.348 -4.825 0.973 1.00 0.00 C ATOM 392 OH TYR X 29 -10.105 -4.924 2.118 1.00 0.00 O ATOM 0 H TYR X 29 -5.389 -5.580 -0.887 1.00 0.00 H new ATOM 0 HA TYR X 29 -5.044 -4.082 -3.383 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -7.454 -3.802 -3.273 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -7.026 -5.495 -3.125 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -8.334 -2.556 -1.289 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.502 -6.728 -1.091 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.684 -2.728 0.754 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -8.854 -6.903 0.948 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.105 -5.853 2.431 1.00 0.00 H new ATOM 402 N CYS X 30 -5.124 -1.763 -2.513 1.00 0.00 N ATOM 403 CA CYS X 30 -5.009 -0.426 -1.971 1.00 0.00 C ATOM 404 C CYS X 30 -6.383 0.215 -1.884 1.00 0.00 C ATOM 405 O CYS X 30 -6.950 0.613 -2.900 1.00 0.00 O ATOM 406 CB CYS X 30 -4.101 0.442 -2.840 1.00 0.00 C ATOM 407 SG CYS X 30 -2.443 -0.256 -3.139 1.00 0.00 S ATOM 0 H CYS X 30 -4.969 -1.833 -3.519 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.571 -0.501 -0.976 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.589 0.608 -3.800 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.990 1.417 -2.366 1.00 0.00 H new ATOM 0 HG CYS X 30 -1.758 0.557 -3.887 1.00 0.00 H new ATOM 412 N ASN X 31 -6.914 0.333 -0.674 1.00 0.00 N ATOM 413 CA ASN X 31 -8.214 0.958 -0.496 1.00 0.00 C ATOM 414 C ASN X 31 -8.090 2.453 -0.743 1.00 0.00 C ATOM 415 O ASN X 31 -6.983 3.000 -0.741 1.00 0.00 O ATOM 416 CB ASN X 31 -8.814 0.683 0.891 1.00 0.00 C ATOM 417 CG ASN X 31 -7.893 1.026 2.047 1.00 0.00 C ATOM 418 OD1 ASN X 31 -7.012 1.878 1.938 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.121 0.381 3.176 1.00 0.00 N ATOM 0 H ASN X 31 -6.471 0.009 0.186 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.900 0.519 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.737 1.254 0.995 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -9.082 -0.371 0.956 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -7.556 0.582 4.001 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -8.862 -0.318 3.223 1.00 0.00 H new ATOM 426 N SER X 32 -9.211 3.111 -0.977 1.00 0.00 N ATOM 427 CA SER X 32 -9.200 4.535 -1.254 1.00 0.00 C ATOM 428 C SER X 32 -8.752 5.335 -0.038 1.00 0.00 C ATOM 429 O SER X 32 -8.329 6.483 -0.165 1.00 0.00 O ATOM 430 CB SER X 32 -10.573 5.005 -1.744 1.00 0.00 C ATOM 431 OG SER X 32 -10.528 6.345 -2.213 1.00 0.00 O ATOM 0 H SER X 32 -10.137 2.684 -0.981 1.00 0.00 H new ATOM 0 HA SER X 32 -8.476 4.712 -2.049 1.00 0.00 H new ATOM 0 HB2 SER X 32 -10.919 4.350 -2.544 1.00 0.00 H new ATOM 0 HB3 SER X 32 -11.296 4.927 -0.932 1.00 0.00 H new ATOM 0 HG SER X 32 -11.419 6.614 -2.520 1.00 0.00 H new ATOM 437 N LYS X 33 -8.814 4.720 1.137 1.00 0.00 N ATOM 438 CA LYS X 33 -8.378 5.379 2.362 1.00 0.00 C ATOM 439 C LYS X 33 -6.856 5.515 2.377 1.00 0.00 C ATOM 440 O LYS X 33 -6.281 6.049 3.328 1.00 0.00 O ATOM 441 CB LYS X 33 -8.851 4.602 3.591 1.00 0.00 C ATOM 442 CG LYS X 33 -10.360 4.599 3.762 1.00 0.00 C ATOM 443 CD LYS X 33 -10.777 3.870 5.027 1.00 0.00 C ATOM 444 CE LYS X 33 -12.280 3.934 5.229 1.00 0.00 C ATOM 445 NZ LYS X 33 -12.712 3.214 6.455 1.00 0.00 N ATOM 0 H LYS X 33 -9.161 3.770 1.267 1.00 0.00 H new ATOM 0 HA LYS X 33 -8.821 6.375 2.393 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.500 3.573 3.518 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -8.393 5.033 4.482 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -10.725 5.625 3.796 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -10.824 4.124 2.898 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -10.459 2.829 4.971 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -10.273 4.311 5.887 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -12.592 4.976 5.293 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -12.780 3.504 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -13.745 3.284 6.553 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -12.438 2.213 6.385 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -12.256 3.640 7.287 1.00 0.00 H new ATOM 459 N ALA X 34 -6.221 5.028 1.307 1.00 0.00 N ATOM 460 CA ALA X 34 -4.773 5.076 1.149 1.00 0.00 C ATOM 461 C ALA X 34 -4.087 4.344 2.289 1.00 0.00 C ATOM 462 O ALA X 34 -3.033 4.747 2.773 1.00 0.00 O ATOM 463 CB ALA X 34 -4.292 6.517 1.050 1.00 0.00 C ATOM 0 H ALA X 34 -6.704 4.588 0.524 1.00 0.00 H new ATOM 0 HA ALA X 34 -4.509 4.571 0.220 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -3.208 6.532 0.932 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -4.757 6.997 0.189 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -4.566 7.055 1.957 1.00 0.00 H new ATOM 469 N VAL X 35 -4.708 3.260 2.718 1.00 0.00 N ATOM 470 CA VAL X 35 -4.177 2.457 3.798 1.00 0.00 C ATOM 471 C VAL X 35 -3.678 1.126 3.260 1.00 0.00 C ATOM 472 O VAL X 35 -2.685 0.592 3.757 1.00 0.00 O ATOM 473 CB VAL X 35 -5.233 2.204 4.898 1.00 0.00 C ATOM 474 CG1 VAL X 35 -4.645 1.389 6.041 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.793 3.519 5.419 1.00 0.00 C ATOM 0 H VAL X 35 -5.586 2.916 2.330 1.00 0.00 H new ATOM 0 HA VAL X 35 -3.351 3.011 4.243 1.00 0.00 H new ATOM 0 HB VAL X 35 -6.048 1.632 4.454 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -5.409 1.225 6.801 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.298 0.428 5.662 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -3.806 1.930 6.480 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -6.534 3.318 6.192 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -4.985 4.118 5.838 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -6.262 4.065 4.600 1.00 0.00 H new ATOM 485 N CYS X 36 -4.379 0.598 2.246 1.00 0.00 N ATOM 486 CA CYS X 36 -4.022 -0.690 1.633 1.00 0.00 C ATOM 487 C CYS X 36 -4.311 -1.843 2.610 1.00 0.00 C ATOM 488 O CYS X 36 -3.863 -1.832 3.758 1.00 0.00 O ATOM 489 CB CYS X 36 -2.546 -0.688 1.201 1.00 0.00 C ATOM 490 SG CYS X 36 -1.982 -2.227 0.401 1.00 0.00 S ATOM 0 H CYS X 36 -5.198 1.044 1.832 1.00 0.00 H new ATOM 0 HA CYS X 36 -4.633 -0.838 0.743 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -2.384 0.143 0.514 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.926 -0.502 2.078 1.00 0.00 H new ATOM 495 N VAL X 37 -5.080 -2.831 2.160 1.00 0.00 N ATOM 496 CA VAL X 37 -5.441 -3.964 3.009 1.00 0.00 C ATOM 497 C VAL X 37 -5.052 -5.294 2.363 1.00 0.00 C ATOM 498 O VAL X 37 -5.184 -5.474 1.153 1.00 0.00 O ATOM 499 CB VAL X 37 -6.958 -3.970 3.321 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.327 -5.111 4.257 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.388 -2.643 3.920 1.00 0.00 C ATOM 0 H VAL X 37 -5.464 -2.871 1.216 1.00 0.00 H new ATOM 0 HA VAL X 37 -4.886 -3.850 3.940 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.486 -4.119 2.379 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -8.398 -5.087 4.456 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.066 -6.062 3.792 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -6.782 -5.003 5.195 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.457 -2.669 4.132 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -6.839 -2.466 4.845 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.177 -1.840 3.214 1.00 0.00 H new ATOM 511 N CYS X 38 -4.569 -6.215 3.189 1.00 0.00 N ATOM 512 CA CYS X 38 -4.151 -7.539 2.737 1.00 0.00 C ATOM 513 C CYS X 38 -5.327 -8.361 2.226 1.00 0.00 C ATOM 514 O CYS X 38 -6.443 -8.249 2.735 1.00 0.00 O ATOM 515 CB CYS X 38 -3.477 -8.286 3.886 1.00 0.00 C ATOM 516 SG CYS X 38 -1.948 -7.502 4.478 1.00 0.00 S ATOM 0 H CYS X 38 -4.456 -6.066 4.192 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.451 -7.401 1.913 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -4.179 -8.364 4.717 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.251 -9.302 3.563 1.00 0.00 H new ATOM 521 N ARG X 39 -5.071 -9.199 1.225 1.00 0.00 N ATOM 522 CA ARG X 39 -6.108 -10.051 0.660 1.00 0.00 C ATOM 523 C ARG X 39 -5.500 -11.233 -0.082 1.00 0.00 C ATOM 524 O ARG X 39 -4.388 -11.150 -0.609 1.00 0.00 O ATOM 525 CB ARG X 39 -7.014 -9.271 -0.297 1.00 0.00 C ATOM 526 CG ARG X 39 -6.311 -8.785 -1.556 1.00 0.00 C ATOM 527 CD ARG X 39 -7.288 -8.648 -2.711 1.00 0.00 C ATOM 528 NE ARG X 39 -7.853 -9.941 -3.102 1.00 0.00 N ATOM 529 CZ ARG X 39 -8.860 -10.085 -3.960 1.00 0.00 C ATOM 530 NH1 ARG X 39 -9.423 -9.017 -4.515 1.00 0.00 N ATOM 531 NH2 ARG X 39 -9.309 -11.297 -4.258 1.00 0.00 N ATOM 0 H ARG X 39 -4.154 -9.305 0.790 1.00 0.00 H new ATOM 0 HA ARG X 39 -6.707 -10.417 1.494 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -7.854 -9.904 -0.583 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -7.428 -8.412 0.230 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -5.835 -7.824 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -5.519 -9.484 -1.827 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -8.093 -7.970 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -6.780 -8.200 -3.565 1.00 0.00 H new ATOM 0 HE ARG X 39 -7.450 -10.783 -2.691 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -9.083 -8.083 -4.284 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -10.195 -9.131 -5.172 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -8.882 -12.119 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -10.081 -11.408 -4.916 1.00 0.00 H new ATOM 545 N ASN X 40 -6.243 -12.325 -0.131 1.00 0.00 N ATOM 546 CA ASN X 40 -5.805 -13.525 -0.829 1.00 0.00 C ATOM 547 C ASN X 40 -6.294 -13.495 -2.272 1.00 0.00 C ATOM 548 O ASN X 40 -6.463 -14.578 -2.873 1.00 0.00 O ATOM 549 CB ASN X 40 -6.313 -14.788 -0.129 1.00 0.00 C ATOM 550 CG ASN X 40 -5.612 -15.050 1.187 1.00 0.00 C ATOM 551 OD1 ASN X 40 -4.387 -15.137 1.242 1.00 0.00 O ATOM 552 ND2 ASN X 40 -6.385 -15.191 2.253 1.00 0.00 N ATOM 553 OXT ASN X 40 -6.525 -12.388 -2.800 1.00 0.00 O ATOM 0 H ASN X 40 -7.160 -12.407 0.308 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.715 -13.547 -0.817 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -7.385 -14.694 0.047 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -6.172 -15.645 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -5.968 -15.379 3.164 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -7.398 -15.111 2.163 1.00 0.00 H new