USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 19 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 35 SER OG : rot -161:sc= -0.197 USER MOD Set 2.1: A 32 CYS SG : rot 97:sc= 0.595 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -3.04 K(o=-4.5,f=-9.6!) USER MOD Set 2.3: A 51 CYS SG : rot -164:sc= -2.09 USER MOD Set 2.4: A 54 CYS SG : rot 112:sc= 0.0689 USER MOD Set 3.1: A 18 CYS SG : rot 20:sc= 0.338 USER MOD Set 3.2: A 21 CYS SG : rot -47:sc= -0.137 USER MOD Set 3.3: A 37 CYS SG : rot -131:sc= 0.427 USER MOD Set 3.4: A 40 CYS SG : rot 151:sc= 0.402 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -4.45! C(o=-4.5!,f=-5.8!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.537 -10.178 0.747 1.00 0.00 N ATOM 206 CA GLU A 16 -8.490 -9.170 0.874 1.00 0.00 C ATOM 207 C GLU A 16 -8.688 -8.338 2.138 1.00 0.00 C ATOM 208 O GLU A 16 -9.805 -8.203 2.636 1.00 0.00 O ATOM 209 CB GLU A 16 -8.477 -8.257 -0.354 1.00 0.00 C ATOM 210 CG GLU A 16 -8.079 -8.968 -1.636 1.00 0.00 C ATOM 211 CD GLU A 16 -8.364 -8.141 -2.874 1.00 0.00 C ATOM 212 OE1 GLU A 16 -9.272 -7.286 -2.821 1.00 0.00 O ATOM 213 OE2 GLU A 16 -7.678 -8.350 -3.897 1.00 0.00 O ATOM 0 HA GLU A 16 -7.532 -9.685 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.468 -7.821 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.787 -7.433 -0.176 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.016 -9.207 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.616 -9.914 -1.704 1.00 0.00 H new ATOM 220 N GLU A 17 -7.594 -7.783 2.652 1.00 0.00 N ATOM 221 CA GLU A 17 -7.647 -6.965 3.858 1.00 0.00 C ATOM 222 C GLU A 17 -6.283 -6.353 4.160 1.00 0.00 C ATOM 223 O GLU A 17 -5.254 -7.022 4.062 1.00 0.00 O ATOM 224 CB GLU A 17 -8.118 -7.804 5.048 1.00 0.00 C ATOM 225 CG GLU A 17 -7.241 -9.014 5.325 1.00 0.00 C ATOM 226 CD GLU A 17 -7.687 -9.789 6.549 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.583 -10.648 6.413 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.140 -9.537 7.643 1.00 0.00 O ATOM 0 H GLU A 17 -6.661 -7.885 2.252 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.358 -6.157 3.688 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.145 -7.174 5.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.138 -8.140 4.864 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.254 -9.674 4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.210 -8.687 5.462 1.00 0.00 H new ATOM 235 N CYS A 18 -6.282 -5.076 4.529 1.00 0.00 N ATOM 236 CA CYS A 18 -5.046 -4.371 4.845 1.00 0.00 C ATOM 237 C CYS A 18 -4.169 -5.202 5.777 1.00 0.00 C ATOM 238 O CYS A 18 -4.648 -6.124 6.438 1.00 0.00 O ATOM 239 CB CYS A 18 -5.356 -3.019 5.490 1.00 0.00 C ATOM 240 SG CYS A 18 -3.905 -1.934 5.676 1.00 0.00 S ATOM 0 H CYS A 18 -7.125 -4.508 4.616 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.503 -4.206 3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.106 -2.505 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.797 -3.190 6.472 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.967 -2.321 4.864 1.00 0.00 H new ATOM 245 N CYS A 19 -2.884 -4.870 5.823 1.00 0.00 N ATOM 246 CA CYS A 19 -1.939 -5.585 6.673 1.00 0.00 C ATOM 247 C CYS A 19 -1.420 -4.684 7.788 1.00 0.00 C ATOM 248 O CYS A 19 -1.114 -5.151 8.886 1.00 0.00 O ATOM 249 CB CYS A 19 -0.769 -6.112 5.841 1.00 0.00 C ATOM 250 SG CYS A 19 -1.087 -7.704 5.045 1.00 0.00 S ATOM 0 H CYS A 19 -2.472 -4.110 5.281 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.462 -6.427 7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.522 -5.377 5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.106 -6.208 6.484 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.041 -8.065 4.363 1.00 0.00 H new ATOM 256 N ILE A 20 -1.323 -3.390 7.499 1.00 0.00 N ATOM 257 CA ILE A 20 -0.840 -2.424 8.478 1.00 0.00 C ATOM 258 C ILE A 20 -1.817 -2.284 9.641 1.00 0.00 C ATOM 259 O ILE A 20 -1.476 -2.570 10.789 1.00 0.00 O ATOM 260 CB ILE A 20 -0.619 -1.040 7.840 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.420 -1.130 6.720 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.182 -0.034 8.894 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.490 0.111 5.858 1.00 0.00 C ATOM 0 H ILE A 20 -1.572 -2.987 6.596 1.00 0.00 H new ATOM 0 HA ILE A 20 0.113 -2.801 8.850 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.561 -0.701 7.410 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.401 -1.313 7.159 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.188 -1.988 6.089 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.030 0.939 8.427 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.953 0.048 9.661 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.750 -0.367 9.351 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.247 -0.025 5.086 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.479 0.284 5.390 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.752 0.969 6.477 1.00 0.00 H new ATOM 275 N CYS A 21 -3.033 -1.846 9.335 1.00 0.00 N ATOM 276 CA CYS A 21 -4.061 -1.670 10.354 1.00 0.00 C ATOM 277 C CYS A 21 -5.047 -2.834 10.339 1.00 0.00 C ATOM 278 O CYS A 21 -5.951 -2.906 11.171 1.00 0.00 O ATOM 279 CB CYS A 21 -4.808 -0.353 10.133 1.00 0.00 C ATOM 280 SG CYS A 21 -5.928 -0.365 8.696 1.00 0.00 S ATOM 0 H CYS A 21 -3.331 -1.606 8.389 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.571 -1.644 11.327 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.385 -0.121 11.028 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.080 0.448 10.006 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.312 -0.872 7.670 1.00 0.00 H new ATOM 285 N MET A 22 -4.865 -3.744 9.388 1.00 0.00 N ATOM 286 CA MET A 22 -5.737 -4.907 9.265 1.00 0.00 C ATOM 287 C MET A 22 -7.175 -4.548 9.629 1.00 0.00 C ATOM 288 O MET A 22 -7.793 -5.200 10.471 1.00 0.00 O ATOM 289 CB MET A 22 -5.240 -6.041 10.163 1.00 0.00 C ATOM 290 CG MET A 22 -3.951 -6.682 9.675 1.00 0.00 C ATOM 291 SD MET A 22 -4.243 -8.040 8.525 1.00 0.00 S ATOM 292 CE MET A 22 -3.459 -9.395 9.396 1.00 0.00 C ATOM 0 H MET A 22 -4.122 -3.699 8.691 1.00 0.00 H new ATOM 0 HA MET A 22 -5.715 -5.239 8.227 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.085 -5.655 11.170 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.014 -6.806 10.230 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.335 -5.926 9.189 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.386 -7.051 10.531 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.556 -10.309 8.810 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.403 -9.169 9.545 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.941 -9.532 10.364 1.00 0.00 H new ATOM 302 N ASP A 23 -7.700 -3.509 8.989 1.00 0.00 N ATOM 303 CA ASP A 23 -9.066 -3.065 9.244 1.00 0.00 C ATOM 304 C ASP A 23 -10.075 -4.043 8.652 1.00 0.00 C ATOM 305 O ASP A 23 -10.983 -4.507 9.341 1.00 0.00 O ATOM 306 CB ASP A 23 -9.288 -1.668 8.661 1.00 0.00 C ATOM 307 CG ASP A 23 -10.642 -1.095 9.031 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.664 -1.741 8.719 1.00 0.00 O ATOM 309 OD2 ASP A 23 -10.679 0.000 9.631 1.00 0.00 O ATOM 0 H ASP A 23 -7.201 -2.959 8.290 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.214 -3.028 10.323 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.504 -1.000 9.018 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.200 -1.712 7.575 1.00 0.00 H new ATOM 314 N GLY A 24 -9.911 -4.352 7.369 1.00 0.00 N ATOM 315 CA GLY A 24 -10.816 -5.272 6.706 1.00 0.00 C ATOM 316 C GLY A 24 -10.813 -5.103 5.199 1.00 0.00 C ATOM 317 O GLY A 24 -10.898 -6.081 4.458 1.00 0.00 O ATOM 0 H GLY A 24 -9.167 -3.981 6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.535 -6.295 6.954 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.827 -5.118 7.084 1.00 0.00 H new ATOM 321 N ARG A 25 -10.718 -3.857 4.746 1.00 0.00 N ATOM 322 CA ARG A 25 -10.708 -3.563 3.318 1.00 0.00 C ATOM 323 C ARG A 25 -9.293 -3.258 2.836 1.00 0.00 C ATOM 324 O ARG A 25 -8.479 -2.705 3.575 1.00 0.00 O ATOM 325 CB ARG A 25 -11.628 -2.379 3.014 1.00 0.00 C ATOM 326 CG ARG A 25 -11.055 -1.037 3.440 1.00 0.00 C ATOM 327 CD ARG A 25 -12.104 0.062 3.376 1.00 0.00 C ATOM 328 NE ARG A 25 -12.234 0.618 2.032 1.00 0.00 N ATOM 329 CZ ARG A 25 -12.891 1.741 1.761 1.00 0.00 C ATOM 330 NH1 ARG A 25 -13.473 2.423 2.737 1.00 0.00 N ATOM 331 NH2 ARG A 25 -12.965 2.183 0.513 1.00 0.00 N ATOM 0 H ARG A 25 -10.647 -3.036 5.347 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.072 -4.443 2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.832 -2.354 1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.583 -2.533 3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.666 -1.112 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.215 -0.778 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.066 -0.336 3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.839 0.857 4.073 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.797 0.117 1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.417 2.086 3.698 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.977 3.285 2.527 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.517 1.661 -0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.470 3.045 0.306 1.00 0.00 H new ATOM 345 N ALA A 26 -9.006 -3.624 1.590 1.00 0.00 N ATOM 346 CA ALA A 26 -7.691 -3.389 1.008 1.00 0.00 C ATOM 347 C ALA A 26 -7.802 -2.645 -0.318 1.00 0.00 C ATOM 348 O ALA A 26 -8.494 -3.091 -1.234 1.00 0.00 O ATOM 349 CB ALA A 26 -6.955 -4.707 0.817 1.00 0.00 C ATOM 0 H ALA A 26 -9.667 -4.085 0.965 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.122 -2.765 1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.974 -4.516 0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.834 -5.199 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.529 -5.351 0.151 1.00 0.00 H new ATOM 355 N ASP A 27 -7.117 -1.511 -0.415 1.00 0.00 N ATOM 356 CA ASP A 27 -7.139 -0.706 -1.631 1.00 0.00 C ATOM 357 C ASP A 27 -6.260 -1.328 -2.711 1.00 0.00 C ATOM 358 O ASP A 27 -6.608 -1.318 -3.892 1.00 0.00 O ATOM 359 CB ASP A 27 -6.670 0.719 -1.333 1.00 0.00 C ATOM 360 CG ASP A 27 -6.985 1.680 -2.462 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.128 2.180 -2.515 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.087 1.933 -3.292 1.00 0.00 O ATOM 0 H ASP A 27 -6.540 -1.128 0.334 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.165 -0.674 -1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.145 1.071 -0.417 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.595 0.714 -1.153 1.00 0.00 H new ATOM 367 N LEU A 28 -5.119 -1.869 -2.298 1.00 0.00 N ATOM 368 CA LEU A 28 -4.188 -2.496 -3.230 1.00 0.00 C ATOM 369 C LEU A 28 -3.411 -3.620 -2.552 1.00 0.00 C ATOM 370 O LEU A 28 -3.242 -3.622 -1.332 1.00 0.00 O ATOM 371 CB LEU A 28 -3.217 -1.455 -3.790 1.00 0.00 C ATOM 372 CG LEU A 28 -2.518 -0.567 -2.759 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.241 -1.229 -2.264 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.216 0.802 -3.352 1.00 0.00 C ATOM 0 H LEU A 28 -4.816 -1.886 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.766 -2.923 -4.050 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.454 -1.974 -4.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.763 -0.814 -4.482 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.187 -0.433 -1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.757 -0.583 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.483 -2.186 -1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.567 -1.393 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.719 1.421 -2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.566 0.687 -4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.147 1.280 -3.657 1.00 0.00 H new ATOM 386 N ILE A 29 -2.939 -4.571 -3.350 1.00 0.00 N ATOM 387 CA ILE A 29 -2.178 -5.698 -2.826 1.00 0.00 C ATOM 388 C ILE A 29 -0.812 -5.799 -3.498 1.00 0.00 C ATOM 389 O ILE A 29 -0.685 -5.589 -4.705 1.00 0.00 O ATOM 390 CB ILE A 29 -2.932 -7.027 -3.020 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.370 -6.902 -2.512 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.208 -8.157 -2.304 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.344 -6.423 -3.565 1.00 0.00 C ATOM 0 H ILE A 29 -3.070 -4.584 -4.361 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.044 -5.519 -1.759 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.962 -7.258 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.700 -7.871 -2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.390 -6.211 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.753 -9.089 -2.451 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.201 -8.258 -2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.150 -7.934 -1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.343 -6.358 -3.134 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.039 -5.440 -3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.353 -7.125 -4.398 1.00 0.00 H new ATOM 405 N LEU A 30 0.206 -6.123 -2.709 1.00 0.00 N ATOM 406 CA LEU A 30 1.564 -6.254 -3.228 1.00 0.00 C ATOM 407 C LEU A 30 1.915 -7.718 -3.471 1.00 0.00 C ATOM 408 O LEU A 30 1.330 -8.628 -2.883 1.00 0.00 O ATOM 409 CB LEU A 30 2.565 -5.632 -2.253 1.00 0.00 C ATOM 410 CG LEU A 30 2.676 -4.108 -2.285 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.638 -3.620 -1.213 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.123 -3.635 -3.660 1.00 0.00 C ATOM 0 H LEU A 30 0.118 -6.300 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 30 1.616 -5.725 -4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.293 -5.935 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.550 -6.052 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 30 1.692 -3.687 -2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.704 -2.533 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.276 -3.927 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.625 -4.050 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.197 -2.547 -3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.097 -4.066 -3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.396 -3.953 -4.408 1.00 0.00 H new ATOM 424 N PRO A 31 2.894 -7.952 -4.358 1.00 0.00 N ATOM 425 CA PRO A 31 3.347 -9.304 -4.697 1.00 0.00 C ATOM 426 C PRO A 31 4.095 -9.971 -3.547 1.00 0.00 C ATOM 427 O PRO A 31 4.561 -11.104 -3.671 1.00 0.00 O ATOM 428 CB PRO A 31 4.286 -9.076 -5.884 1.00 0.00 C ATOM 429 CG PRO A 31 4.771 -7.677 -5.720 1.00 0.00 C ATOM 430 CD PRO A 31 3.634 -6.915 -5.096 1.00 0.00 C ATOM 0 HA PRO A 31 2.513 -9.970 -4.917 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.114 -9.785 -5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.764 -9.206 -6.832 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.658 -7.643 -5.087 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.049 -7.245 -6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.993 -6.129 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.010 -6.435 -5.850 1.00 0.00 H new ATOM 438 N CYS A 32 4.205 -9.262 -2.429 1.00 0.00 N ATOM 439 CA CYS A 32 4.896 -9.784 -1.257 1.00 0.00 C ATOM 440 C CYS A 32 3.924 -9.987 -0.098 1.00 0.00 C ATOM 441 O CYS A 32 4.329 -10.051 1.062 1.00 0.00 O ATOM 442 CB CYS A 32 6.018 -8.834 -0.835 1.00 0.00 C ATOM 443 SG CYS A 32 5.513 -7.087 -0.729 1.00 0.00 S ATOM 0 H CYS A 32 3.824 -8.323 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 32 5.327 -10.750 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.401 -9.150 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.840 -8.921 -1.546 1.00 0.00 H new ATOM 0 HG CYS A 32 5.217 -6.795 0.503 1.00 0.00 H new ATOM 448 N ALA A 33 2.638 -10.087 -0.422 1.00 0.00 N ATOM 449 CA ALA A 33 1.609 -10.285 0.591 1.00 0.00 C ATOM 450 C ALA A 33 1.508 -9.076 1.515 1.00 0.00 C ATOM 451 O ALA A 33 1.596 -9.207 2.736 1.00 0.00 O ATOM 452 CB ALA A 33 1.894 -11.544 1.395 1.00 0.00 C ATOM 0 H ALA A 33 2.285 -10.034 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 33 0.652 -10.402 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.117 -11.679 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.907 -12.406 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.863 -11.451 1.886 1.00 0.00 H new ATOM 458 N HIS A 34 1.325 -7.899 0.925 1.00 0.00 N ATOM 459 CA HIS A 34 1.213 -6.666 1.696 1.00 0.00 C ATOM 460 C HIS A 34 0.197 -5.720 1.063 1.00 0.00 C ATOM 461 O HIS A 34 0.447 -5.145 0.003 1.00 0.00 O ATOM 462 CB HIS A 34 2.574 -5.978 1.798 1.00 0.00 C ATOM 463 CG HIS A 34 3.521 -6.659 2.738 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.888 -6.659 2.561 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.289 -7.364 3.871 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.457 -7.335 3.543 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.509 -7.773 4.352 1.00 0.00 N ATOM 0 H HIS A 34 1.251 -7.773 -0.085 1.00 0.00 H new ATOM 0 HA HIS A 34 0.869 -6.923 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.026 -5.936 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.428 -4.949 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.325 -7.567 4.314 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.517 -7.501 3.664 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.659 -8.325 5.197 1.00 0.00 H new ATOM 475 N SER A 35 -0.948 -5.563 1.719 1.00 0.00 N ATOM 476 CA SER A 35 -2.003 -4.690 1.217 1.00 0.00 C ATOM 477 C SER A 35 -2.045 -3.383 2.002 1.00 0.00 C ATOM 478 O SER A 35 -1.463 -3.275 3.082 1.00 0.00 O ATOM 479 CB SER A 35 -3.359 -5.393 1.303 1.00 0.00 C ATOM 480 OG SER A 35 -3.629 -5.822 2.626 1.00 0.00 O ATOM 0 H SER A 35 -1.169 -6.029 2.599 1.00 0.00 H new ATOM 0 HA SER A 35 -1.786 -4.461 0.174 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.145 -4.715 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.371 -6.250 0.630 1.00 0.00 H new ATOM 0 HG SER A 35 -4.323 -6.514 2.610 1.00 0.00 H new ATOM 486 N PHE A 36 -2.737 -2.391 1.451 1.00 0.00 N ATOM 487 CA PHE A 36 -2.855 -1.090 2.098 1.00 0.00 C ATOM 488 C PHE A 36 -4.216 -0.462 1.814 1.00 0.00 C ATOM 489 O PHE A 36 -4.551 -0.170 0.665 1.00 0.00 O ATOM 490 CB PHE A 36 -1.741 -0.156 1.620 1.00 0.00 C ATOM 491 CG PHE A 36 -0.361 -0.702 1.852 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.072 -1.834 1.182 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.503 -0.082 2.740 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.342 -2.339 1.392 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.774 -0.582 2.955 1.00 0.00 C ATOM 496 CZ PHE A 36 2.193 -1.712 2.281 1.00 0.00 C ATOM 0 H PHE A 36 -3.224 -2.464 0.558 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.760 -1.238 3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.872 0.038 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.835 0.801 2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.590 -2.328 0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.180 0.802 3.270 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.668 -3.222 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.438 -0.089 3.649 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.185 -2.105 2.449 1.00 0.00 H new ATOM 506 N CYS A 37 -4.999 -0.258 2.868 1.00 0.00 N ATOM 507 CA CYS A 37 -6.325 0.333 2.735 1.00 0.00 C ATOM 508 C CYS A 37 -6.226 1.820 2.406 1.00 0.00 C ATOM 509 O CYS A 37 -5.286 2.496 2.822 1.00 0.00 O ATOM 510 CB CYS A 37 -7.126 0.136 4.023 1.00 0.00 C ATOM 511 SG CYS A 37 -6.457 1.033 5.460 1.00 0.00 S ATOM 0 H CYS A 37 -4.737 -0.494 3.825 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.839 -0.169 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.153 0.459 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.161 -0.928 4.257 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.375 0.226 6.476 1.00 0.00 H new ATOM 516 N GLN A 38 -7.204 2.321 1.659 1.00 0.00 N ATOM 517 CA GLN A 38 -7.228 3.728 1.274 1.00 0.00 C ATOM 518 C GLN A 38 -6.624 4.601 2.369 1.00 0.00 C ATOM 519 O GLN A 38 -5.758 5.436 2.106 1.00 0.00 O ATOM 520 CB GLN A 38 -8.661 4.174 0.981 1.00 0.00 C ATOM 521 CG GLN A 38 -8.744 5.470 0.191 1.00 0.00 C ATOM 522 CD GLN A 38 -7.753 6.512 0.672 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.773 6.914 1.836 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.878 6.954 -0.223 1.00 0.00 N ATOM 0 H GLN A 38 -7.990 1.774 1.308 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.628 3.843 0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.172 3.387 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.194 4.298 1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.562 5.261 -0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.754 5.873 0.266 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.898 6.593 -1.177 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.186 7.655 0.043 1.00 0.00 H new ATOM 533 N LYS A 39 -7.087 4.404 3.599 1.00 0.00 N ATOM 534 CA LYS A 39 -6.594 5.172 4.735 1.00 0.00 C ATOM 535 C LYS A 39 -5.072 5.100 4.821 1.00 0.00 C ATOM 536 O LYS A 39 -4.396 6.126 4.906 1.00 0.00 O ATOM 537 CB LYS A 39 -7.214 4.655 6.035 1.00 0.00 C ATOM 538 CG LYS A 39 -8.731 4.720 6.054 1.00 0.00 C ATOM 539 CD LYS A 39 -9.225 6.060 6.574 1.00 0.00 C ATOM 540 CE LYS A 39 -9.454 7.048 5.441 1.00 0.00 C ATOM 541 NZ LYS A 39 -9.216 8.453 5.873 1.00 0.00 N ATOM 0 H LYS A 39 -7.804 3.718 3.834 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.884 6.213 4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.901 3.623 6.191 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.823 5.236 6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.116 4.555 5.048 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.123 3.919 6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.154 5.917 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.497 6.470 7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.792 6.807 4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.476 6.949 5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.383 9.095 5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.865 8.692 6.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.234 8.554 6.199 1.00 0.00 H new ATOM 555 N CYS A 40 -4.540 3.883 4.797 1.00 0.00 N ATOM 556 CA CYS A 40 -3.099 3.677 4.871 1.00 0.00 C ATOM 557 C CYS A 40 -2.401 4.273 3.653 1.00 0.00 C ATOM 558 O CYS A 40 -1.339 4.886 3.771 1.00 0.00 O ATOM 559 CB CYS A 40 -2.781 2.184 4.975 1.00 0.00 C ATOM 560 SG CYS A 40 -3.114 1.464 6.614 1.00 0.00 S ATOM 0 H CYS A 40 -5.086 3.024 4.727 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.730 4.183 5.763 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.366 1.646 4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.730 2.029 4.729 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.428 0.209 6.481 1.00 0.00 H new ATOM 565 N ILE A 41 -3.004 4.091 2.483 1.00 0.00 N ATOM 566 CA ILE A 41 -2.442 4.612 1.244 1.00 0.00 C ATOM 567 C ILE A 41 -2.014 6.067 1.404 1.00 0.00 C ATOM 568 O ILE A 41 -0.887 6.434 1.069 1.00 0.00 O ATOM 569 CB ILE A 41 -3.447 4.509 0.082 1.00 0.00 C ATOM 570 CG1 ILE A 41 -3.922 3.064 -0.083 1.00 0.00 C ATOM 571 CG2 ILE A 41 -2.820 5.017 -1.208 1.00 0.00 C ATOM 572 CD1 ILE A 41 -2.813 2.100 -0.439 1.00 0.00 C ATOM 0 H ILE A 41 -3.883 3.586 2.368 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.569 4.002 1.013 1.00 0.00 H new ATOM 0 HB ILE A 41 -4.311 5.132 0.312 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.393 2.737 0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.687 3.028 -0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.543 4.938 -2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.527 6.059 -1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.941 4.418 -1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.223 1.095 -0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.357 2.402 -1.382 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.059 2.107 0.348 1.00 0.00 H new ATOM 584 N ASP A 42 -2.920 6.891 1.918 1.00 0.00 N ATOM 585 CA ASP A 42 -2.636 8.306 2.126 1.00 0.00 C ATOM 586 C ASP A 42 -1.403 8.490 3.005 1.00 0.00 C ATOM 587 O ASP A 42 -0.424 9.115 2.597 1.00 0.00 O ATOM 588 CB ASP A 42 -3.840 9.002 2.763 1.00 0.00 C ATOM 589 CG ASP A 42 -3.650 10.502 2.875 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.249 11.125 1.870 1.00 0.00 O ATOM 591 OD2 ASP A 42 -3.901 11.052 3.968 1.00 0.00 O ATOM 0 H ASP A 42 -3.858 6.603 2.198 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.438 8.757 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.731 8.795 2.170 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.013 8.586 3.755 1.00 0.00 H new ATOM 596 N LYS A 43 -1.458 7.943 4.214 1.00 0.00 N ATOM 597 CA LYS A 43 -0.346 8.045 5.152 1.00 0.00 C ATOM 598 C LYS A 43 0.990 8.006 4.418 1.00 0.00 C ATOM 599 O LYS A 43 1.807 8.918 4.548 1.00 0.00 O ATOM 600 CB LYS A 43 -0.410 6.910 6.176 1.00 0.00 C ATOM 601 CG LYS A 43 0.315 7.221 7.475 1.00 0.00 C ATOM 602 CD LYS A 43 -0.555 8.037 8.417 1.00 0.00 C ATOM 603 CE LYS A 43 -1.561 7.160 9.146 1.00 0.00 C ATOM 604 NZ LYS A 43 -2.542 7.968 9.922 1.00 0.00 N ATOM 0 H LYS A 43 -2.261 7.424 4.568 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.428 9.000 5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.454 6.689 6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.020 6.010 5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.607 6.290 7.962 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.232 7.769 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.075 8.551 9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.083 8.806 7.853 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.092 6.539 8.424 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.033 6.485 9.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.210 7.333 10.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.038 8.541 10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.064 8.594 9.276 1.00 0.00 H new ATOM 744 N CYS A 51 8.476 -1.618 -1.306 1.00 0.00 N ATOM 745 CA CYS A 51 7.504 -1.916 -0.262 1.00 0.00 C ATOM 746 C CYS A 51 7.961 -1.354 1.082 1.00 0.00 C ATOM 747 O CYS A 51 9.114 -1.505 1.486 1.00 0.00 O ATOM 748 CB CYS A 51 7.292 -3.427 -0.150 1.00 0.00 C ATOM 749 SG CYS A 51 5.971 -3.908 1.009 1.00 0.00 S ATOM 0 HA CYS A 51 6.560 -1.443 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.057 -3.824 -1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.226 -3.892 0.167 1.00 0.00 H new ATOM 0 HG CYS A 51 6.084 -5.171 1.296 1.00 0.00 H new ATOM 754 N PRO A 52 7.035 -0.692 1.792 1.00 0.00 N ATOM 755 CA PRO A 52 7.318 -0.096 3.101 1.00 0.00 C ATOM 756 C PRO A 52 7.536 -1.148 4.182 1.00 0.00 C ATOM 757 O PRO A 52 8.403 -0.997 5.043 1.00 0.00 O ATOM 758 CB PRO A 52 6.060 0.723 3.397 1.00 0.00 C ATOM 759 CG PRO A 52 4.981 0.058 2.613 1.00 0.00 C ATOM 760 CD PRO A 52 5.641 -0.475 1.371 1.00 0.00 C ATOM 0 HA PRO A 52 8.234 0.494 3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.831 0.725 4.463 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.185 1.763 3.096 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.521 -0.747 3.187 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.189 0.764 2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.174 -1.401 1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.576 0.234 0.546 1.00 0.00 H new ATOM 768 N ILE A 53 6.744 -2.214 4.132 1.00 0.00 N ATOM 769 CA ILE A 53 6.852 -3.292 5.107 1.00 0.00 C ATOM 770 C ILE A 53 8.183 -4.023 4.973 1.00 0.00 C ATOM 771 O ILE A 53 9.029 -3.964 5.865 1.00 0.00 O ATOM 772 CB ILE A 53 5.703 -4.307 4.954 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.353 -3.588 4.972 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.769 -5.351 6.058 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.901 -3.185 6.358 1.00 0.00 C ATOM 0 H ILE A 53 6.021 -2.354 3.427 1.00 0.00 H new ATOM 0 HA ILE A 53 6.791 -2.833 6.094 1.00 0.00 H new ATOM 0 HB ILE A 53 5.810 -4.814 3.995 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.416 -2.698 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.599 -4.237 4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.951 -6.061 5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.720 -5.880 6.002 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.683 -4.861 7.028 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.937 -2.681 6.294 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.805 -4.073 6.982 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.635 -2.510 6.798 1.00 0.00 H new ATOM 787 N CYS A 54 8.363 -4.712 3.851 1.00 0.00 N ATOM 788 CA CYS A 54 9.591 -5.455 3.598 1.00 0.00 C ATOM 789 C CYS A 54 10.812 -4.657 4.047 1.00 0.00 C ATOM 790 O CYS A 54 11.704 -5.187 4.709 1.00 0.00 O ATOM 791 CB CYS A 54 9.709 -5.794 2.111 1.00 0.00 C ATOM 792 SG CYS A 54 8.445 -6.960 1.511 1.00 0.00 S ATOM 0 H CYS A 54 7.673 -4.771 3.102 1.00 0.00 H new ATOM 0 HA CYS A 54 9.552 -6.380 4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.641 -4.872 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.696 -6.216 1.923 1.00 0.00 H new ATOM 0 HG CYS A 54 7.645 -6.348 0.690 1.00 0.00 H new ATOM 797 N ARG A 55 10.843 -3.379 3.683 1.00 0.00 N ATOM 798 CA ARG A 55 11.954 -2.508 4.048 1.00 0.00 C ATOM 799 C ARG A 55 12.431 -2.800 5.467 1.00 0.00 C ATOM 800 O ARG A 55 13.632 -2.809 5.740 1.00 0.00 O ATOM 801 CB ARG A 55 11.538 -1.040 3.930 1.00 0.00 C ATOM 802 CG ARG A 55 12.709 -0.088 3.753 1.00 0.00 C ATOM 803 CD ARG A 55 13.271 -0.153 2.341 1.00 0.00 C ATOM 804 NE ARG A 55 14.114 0.999 2.034 1.00 0.00 N ATOM 805 CZ ARG A 55 14.518 1.308 0.807 1.00 0.00 C ATOM 806 NH1 ARG A 55 14.157 0.554 -0.223 1.00 0.00 N ATOM 807 NH2 ARG A 55 15.284 2.373 0.607 1.00 0.00 N ATOM 0 H ARG A 55 10.112 -2.924 3.136 1.00 0.00 H new ATOM 0 HA ARG A 55 12.777 -2.703 3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.860 -0.930 3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.981 -0.756 4.823 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.388 0.930 3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 55 13.492 -0.336 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.851 -1.068 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.450 -0.202 1.626 1.00 0.00 H new ATOM 0 HE ARG A 55 14.409 1.599 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.568 -0.265 -0.074 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.469 0.793 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.563 2.956 1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.593 2.609 -0.336 1.00 0.00 H new