USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 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 18 CYS SG : rot 160:sc= 0.0424 USER MOD Set 1.2: A 21 CYS SG : rot -44:sc= 1.66 USER MOD Set 1.3: A 37 CYS SG : rot -130:sc= 0.644 USER MOD Set 1.4: A 40 CYS SG : rot 83:sc= 0.561 USER MOD Set 2.1: A 19 CYS SG : rot -150:sc= 0.319 USER MOD Set 2.2: A 35 SER OG : rot -168:sc= 0.108 USER MOD Set 3.1: A 32 CYS SG : rot 99:sc= 0.532 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -0.782 K(o=-0.97,f=-3.6) USER MOD Set 3.3: A 51 CYS SG : rot -169:sc= -0.723 USER MOD Set 3.4: A 54 CYS SG : rot 119:sc=-0.00144 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 157:sc=-0.00891 (180deg=-0.684) USER MOD Single : A 43 LYS NZ :NH3+ -136:sc= -1.19 (180deg=-3.21!) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.032 -9.320 0.478 1.00 0.00 N ATOM 206 CA GLU A 16 -8.733 -8.980 1.046 1.00 0.00 C ATOM 207 C GLU A 16 -8.877 -7.934 2.148 1.00 0.00 C ATOM 208 O GLU A 16 -9.921 -7.295 2.277 1.00 0.00 O ATOM 209 CB GLU A 16 -7.794 -8.460 -0.045 1.00 0.00 C ATOM 210 CG GLU A 16 -8.222 -7.125 -0.631 1.00 0.00 C ATOM 211 CD GLU A 16 -9.143 -7.280 -1.826 1.00 0.00 C ATOM 212 OE1 GLU A 16 -8.690 -7.816 -2.859 1.00 0.00 O ATOM 213 OE2 GLU A 16 -10.317 -6.866 -1.728 1.00 0.00 O ATOM 0 HA GLU A 16 -8.308 -9.885 1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.790 -8.361 0.368 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.738 -9.197 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.726 -6.540 0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.337 -6.563 -0.930 1.00 0.00 H new ATOM 220 N GLU A 17 -7.823 -7.767 2.939 1.00 0.00 N ATOM 221 CA GLU A 17 -7.833 -6.801 4.031 1.00 0.00 C ATOM 222 C GLU A 17 -6.436 -6.236 4.271 1.00 0.00 C ATOM 223 O GLU A 17 -5.442 -6.959 4.205 1.00 0.00 O ATOM 224 CB GLU A 17 -8.359 -7.451 5.312 1.00 0.00 C ATOM 225 CG GLU A 17 -9.758 -8.027 5.172 1.00 0.00 C ATOM 226 CD GLU A 17 -10.241 -8.702 6.441 1.00 0.00 C ATOM 227 OE1 GLU A 17 -10.747 -7.992 7.335 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.112 -9.940 6.541 1.00 0.00 O ATOM 0 H GLU A 17 -6.951 -8.288 2.844 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.494 -5.981 3.750 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.676 -8.246 5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.358 -6.711 6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.450 -7.229 4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.770 -8.748 4.354 1.00 0.00 H new ATOM 235 N CYS A 18 -6.368 -4.938 4.550 1.00 0.00 N ATOM 236 CA CYS A 18 -5.095 -4.274 4.799 1.00 0.00 C ATOM 237 C CYS A 18 -4.214 -5.115 5.719 1.00 0.00 C ATOM 238 O CYS A 18 -4.706 -5.971 6.454 1.00 0.00 O ATOM 239 CB CYS A 18 -5.327 -2.895 5.418 1.00 0.00 C ATOM 240 SG CYS A 18 -3.797 -1.989 5.812 1.00 0.00 S ATOM 0 H CYS A 18 -7.181 -4.325 4.609 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.583 -4.154 3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.924 -2.296 4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.912 -3.012 6.330 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.060 -0.721 5.925 1.00 0.00 H new ATOM 245 N CYS A 19 -2.910 -4.863 5.672 1.00 0.00 N ATOM 246 CA CYS A 19 -1.960 -5.597 6.501 1.00 0.00 C ATOM 247 C CYS A 19 -1.570 -4.783 7.730 1.00 0.00 C ATOM 248 O CYS A 19 -1.487 -5.315 8.838 1.00 0.00 O ATOM 249 CB CYS A 19 -0.712 -5.950 5.691 1.00 0.00 C ATOM 250 SG CYS A 19 -0.911 -7.393 4.620 1.00 0.00 S ATOM 0 H CYS A 19 -2.487 -4.157 5.069 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.440 -6.517 6.834 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.435 -5.092 5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.115 -6.132 6.378 1.00 0.00 H new ATOM 0 HG CYS A 19 0.235 -7.991 4.481 1.00 0.00 H new ATOM 256 N ILE A 20 -1.331 -3.492 7.528 1.00 0.00 N ATOM 257 CA ILE A 20 -0.948 -2.606 8.620 1.00 0.00 C ATOM 258 C ILE A 20 -2.039 -2.543 9.684 1.00 0.00 C ATOM 259 O ILE A 20 -1.850 -3.006 10.810 1.00 0.00 O ATOM 260 CB ILE A 20 -0.659 -1.181 8.113 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.552 -1.184 7.178 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.427 -0.239 9.285 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.796 0.146 6.500 1.00 0.00 C ATOM 0 H ILE A 20 -1.396 -3.036 6.618 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.039 -3.019 9.058 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.525 -0.828 7.554 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.439 -1.461 7.747 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.410 -1.950 6.416 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.224 0.764 8.911 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.315 -0.218 9.916 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.425 -0.588 9.869 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.670 0.070 5.853 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.075 0.415 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.970 0.913 7.255 1.00 0.00 H new ATOM 275 N CYS A 21 -3.180 -1.969 9.321 1.00 0.00 N ATOM 276 CA CYS A 21 -4.303 -1.847 10.243 1.00 0.00 C ATOM 277 C CYS A 21 -5.208 -3.072 10.163 1.00 0.00 C ATOM 278 O CYS A 21 -5.833 -3.460 11.150 1.00 0.00 O ATOM 279 CB CYS A 21 -5.108 -0.583 9.934 1.00 0.00 C ATOM 280 SG CYS A 21 -5.968 -0.623 8.328 1.00 0.00 S ATOM 0 H CYS A 21 -3.352 -1.580 8.394 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.904 -1.778 11.255 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.843 -0.431 10.724 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.437 0.276 9.954 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.168 -1.097 7.419 1.00 0.00 H new ATOM 285 N MET A 22 -5.273 -3.678 8.982 1.00 0.00 N ATOM 286 CA MET A 22 -6.101 -4.860 8.774 1.00 0.00 C ATOM 287 C MET A 22 -7.432 -4.728 9.506 1.00 0.00 C ATOM 288 O MET A 22 -8.028 -5.724 9.917 1.00 0.00 O ATOM 289 CB MET A 22 -5.366 -6.114 9.252 1.00 0.00 C ATOM 290 CG MET A 22 -4.963 -6.061 10.717 1.00 0.00 C ATOM 291 SD MET A 22 -4.428 -7.663 11.349 1.00 0.00 S ATOM 292 CE MET A 22 -2.666 -7.389 11.517 1.00 0.00 C ATOM 0 H MET A 22 -4.762 -3.370 8.155 1.00 0.00 H new ATOM 0 HA MET A 22 -6.301 -4.949 7.706 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.004 -6.983 9.090 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.473 -6.256 8.643 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.157 -5.338 10.842 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.806 -5.704 11.309 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.192 -8.293 11.899 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.242 -7.141 10.544 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.490 -6.566 12.210 1.00 0.00 H new ATOM 302 N ASP A 23 -7.893 -3.492 9.667 1.00 0.00 N ATOM 303 CA ASP A 23 -9.155 -3.230 10.349 1.00 0.00 C ATOM 304 C ASP A 23 -10.225 -2.779 9.359 1.00 0.00 C ATOM 305 O ASP A 23 -10.938 -1.806 9.600 1.00 0.00 O ATOM 306 CB ASP A 23 -8.963 -2.165 11.431 1.00 0.00 C ATOM 307 CG ASP A 23 -8.393 -2.739 12.713 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.760 -3.878 13.067 1.00 0.00 O ATOM 309 OD2 ASP A 23 -7.580 -2.048 13.362 1.00 0.00 O ATOM 0 H ASP A 23 -7.412 -2.656 9.335 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.486 -4.157 10.817 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.297 -1.387 11.057 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.921 -1.690 11.643 1.00 0.00 H new ATOM 314 N GLY A 24 -10.330 -3.494 8.243 1.00 0.00 N ATOM 315 CA GLY A 24 -11.314 -3.152 7.232 1.00 0.00 C ATOM 316 C GLY A 24 -11.115 -3.926 5.944 1.00 0.00 C ATOM 317 O GLY A 24 -11.370 -5.129 5.890 1.00 0.00 O ATOM 0 H GLY A 24 -9.751 -4.304 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.313 -3.350 7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.259 -2.084 7.023 1.00 0.00 H new ATOM 321 N ARG A 25 -10.661 -3.235 4.904 1.00 0.00 N ATOM 322 CA ARG A 25 -10.432 -3.865 3.610 1.00 0.00 C ATOM 323 C ARG A 25 -9.155 -3.333 2.965 1.00 0.00 C ATOM 324 O ARG A 25 -8.664 -2.264 3.326 1.00 0.00 O ATOM 325 CB ARG A 25 -11.623 -3.622 2.682 1.00 0.00 C ATOM 326 CG ARG A 25 -11.689 -2.206 2.133 1.00 0.00 C ATOM 327 CD ARG A 25 -12.495 -1.292 3.043 1.00 0.00 C ATOM 328 NE ARG A 25 -13.878 -1.741 3.183 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.884 -0.933 3.500 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.662 0.358 3.708 1.00 0.00 N ATOM 331 NH2 ARG A 25 -16.115 -1.416 3.608 1.00 0.00 N ATOM 0 H ARG A 25 -10.444 -2.239 4.932 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.319 -4.937 3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.573 -4.323 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.544 -3.836 3.224 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.679 -1.811 2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.138 -2.220 1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.025 -1.253 4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.482 -0.278 2.643 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.082 -2.728 3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.717 0.733 3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.436 0.976 3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.289 -2.408 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.887 -0.795 3.851 1.00 0.00 H new ATOM 345 N ALA A 26 -8.622 -4.087 2.009 1.00 0.00 N ATOM 346 CA ALA A 26 -7.404 -3.692 1.313 1.00 0.00 C ATOM 347 C ALA A 26 -7.721 -3.105 -0.058 1.00 0.00 C ATOM 348 O ALA A 26 -8.475 -3.691 -0.835 1.00 0.00 O ATOM 349 CB ALA A 26 -6.465 -4.881 1.177 1.00 0.00 C ATOM 0 H ALA A 26 -9.015 -4.976 1.699 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.911 -2.920 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.559 -4.572 0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.204 -5.254 2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.958 -5.671 0.611 1.00 0.00 H new ATOM 355 N ASP A 27 -7.142 -1.946 -0.349 1.00 0.00 N ATOM 356 CA ASP A 27 -7.363 -1.280 -1.628 1.00 0.00 C ATOM 357 C ASP A 27 -6.541 -1.938 -2.732 1.00 0.00 C ATOM 358 O ASP A 27 -7.011 -2.096 -3.860 1.00 0.00 O ATOM 359 CB ASP A 27 -7.004 0.203 -1.523 1.00 0.00 C ATOM 360 CG ASP A 27 -8.126 1.030 -0.927 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.530 0.743 0.219 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.600 1.964 -1.607 1.00 0.00 O ATOM 0 H ASP A 27 -6.516 -1.447 0.283 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.419 -1.373 -1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.109 0.315 -0.910 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.761 0.586 -2.514 1.00 0.00 H new ATOM 367 N LEU A 28 -5.313 -2.320 -2.401 1.00 0.00 N ATOM 368 CA LEU A 28 -4.425 -2.961 -3.365 1.00 0.00 C ATOM 369 C LEU A 28 -3.596 -4.054 -2.698 1.00 0.00 C ATOM 370 O LEU A 28 -3.536 -4.140 -1.472 1.00 0.00 O ATOM 371 CB LEU A 28 -3.501 -1.923 -4.004 1.00 0.00 C ATOM 372 CG LEU A 28 -2.748 -1.008 -3.038 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.434 -1.645 -2.614 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.502 0.353 -3.673 1.00 0.00 C ATOM 0 H LEU A 28 -4.909 -2.197 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.039 -3.419 -4.140 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.770 -2.447 -4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.095 -1.301 -4.674 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.363 -0.866 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.912 -0.979 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.633 -2.595 -2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.813 -1.818 -3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.965 0.990 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.908 0.230 -4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.457 0.815 -3.925 1.00 0.00 H new ATOM 386 N ILE A 29 -2.958 -4.886 -3.515 1.00 0.00 N ATOM 387 CA ILE A 29 -2.130 -5.972 -3.004 1.00 0.00 C ATOM 388 C ILE A 29 -0.767 -5.992 -3.687 1.00 0.00 C ATOM 389 O ILE A 29 -0.676 -5.992 -4.916 1.00 0.00 O ATOM 390 CB ILE A 29 -2.811 -7.339 -3.201 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.194 -7.344 -2.547 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.944 -8.450 -2.628 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.054 -8.519 -2.959 1.00 0.00 C ATOM 0 H ILE A 29 -2.999 -4.829 -4.533 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.996 -5.792 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.935 -7.516 -4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.074 -7.354 -1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.711 -6.419 -2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.439 -9.410 -2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.980 -8.457 -3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.792 -8.280 -1.562 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.019 -8.457 -2.457 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.205 -8.499 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.558 -9.449 -2.679 1.00 0.00 H new ATOM 405 N LEU A 30 0.291 -6.011 -2.884 1.00 0.00 N ATOM 406 CA LEU A 30 1.651 -6.033 -3.411 1.00 0.00 C ATOM 407 C LEU A 30 2.061 -7.450 -3.798 1.00 0.00 C ATOM 408 O LEU A 30 1.520 -8.438 -3.301 1.00 0.00 O ATOM 409 CB LEU A 30 2.628 -5.472 -2.377 1.00 0.00 C ATOM 410 CG LEU A 30 2.655 -3.949 -2.235 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.632 -3.531 -1.148 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.017 -3.297 -3.561 1.00 0.00 C ATOM 0 H LEU A 30 0.233 -6.012 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 30 1.679 -5.409 -4.304 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.385 -5.903 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.632 -5.811 -2.634 1.00 0.00 H new ATOM 0 HG LEU A 30 1.659 -3.612 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.637 -2.444 -1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.328 -3.969 -0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.632 -3.880 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.032 -2.214 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.002 -3.640 -3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.278 -3.569 -4.314 1.00 0.00 H new ATOM 424 N PRO A 31 3.043 -7.555 -4.706 1.00 0.00 N ATOM 425 CA PRO A 31 3.551 -8.846 -5.178 1.00 0.00 C ATOM 426 C PRO A 31 4.333 -9.590 -4.102 1.00 0.00 C ATOM 427 O PRO A 31 4.871 -10.671 -4.346 1.00 0.00 O ATOM 428 CB PRO A 31 4.471 -8.463 -6.340 1.00 0.00 C ATOM 429 CG PRO A 31 4.898 -7.067 -6.040 1.00 0.00 C ATOM 430 CD PRO A 31 3.734 -6.420 -5.341 1.00 0.00 C ATOM 0 HA PRO A 31 2.744 -9.522 -5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.328 -9.134 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.948 -8.521 -7.295 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.787 -7.058 -5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.151 -6.531 -6.955 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.064 -5.688 -4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.085 -5.896 -6.043 1.00 0.00 H new ATOM 438 N CYS A 32 4.393 -9.006 -2.910 1.00 0.00 N ATOM 439 CA CYS A 32 5.110 -9.614 -1.795 1.00 0.00 C ATOM 440 C CYS A 32 4.147 -10.002 -0.676 1.00 0.00 C ATOM 441 O CYS A 32 4.550 -10.160 0.476 1.00 0.00 O ATOM 442 CB CYS A 32 6.171 -8.651 -1.259 1.00 0.00 C ATOM 443 SG CYS A 32 5.553 -6.968 -0.935 1.00 0.00 S ATOM 0 H CYS A 32 3.954 -8.112 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 32 5.599 -10.518 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.583 -9.059 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.990 -8.594 -1.976 1.00 0.00 H new ATOM 0 HG CYS A 32 5.289 -6.839 0.331 1.00 0.00 H new ATOM 448 N ALA A 33 2.874 -10.153 -1.025 1.00 0.00 N ATOM 449 CA ALA A 33 1.854 -10.525 -0.052 1.00 0.00 C ATOM 450 C ALA A 33 1.652 -9.420 0.980 1.00 0.00 C ATOM 451 O ALA A 33 1.603 -9.681 2.182 1.00 0.00 O ATOM 452 CB ALA A 33 2.231 -11.829 0.636 1.00 0.00 C ATOM 0 H ALA A 33 2.524 -10.023 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 33 0.913 -10.667 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.460 -12.095 1.360 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.318 -12.621 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.185 -11.707 1.150 1.00 0.00 H new ATOM 458 N HIS A 34 1.534 -8.185 0.502 1.00 0.00 N ATOM 459 CA HIS A 34 1.337 -7.040 1.384 1.00 0.00 C ATOM 460 C HIS A 34 0.318 -6.070 0.794 1.00 0.00 C ATOM 461 O HIS A 34 0.561 -5.452 -0.242 1.00 0.00 O ATOM 462 CB HIS A 34 2.664 -6.320 1.625 1.00 0.00 C ATOM 463 CG HIS A 34 3.609 -7.082 2.501 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.980 -6.977 2.401 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.373 -7.965 3.500 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.547 -7.763 3.299 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.594 -8.373 3.979 1.00 0.00 N ATOM 0 H HIS A 34 1.571 -7.952 -0.490 1.00 0.00 H new ATOM 0 HA HIS A 34 0.954 -7.408 2.336 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.144 -6.130 0.665 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.464 -5.349 2.079 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.405 -8.288 3.854 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.609 -7.886 3.451 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.741 -9.039 4.737 1.00 0.00 H new ATOM 475 N SER A 35 -0.824 -5.941 1.462 1.00 0.00 N ATOM 476 CA SER A 35 -1.882 -5.049 1.002 1.00 0.00 C ATOM 477 C SER A 35 -1.934 -3.783 1.852 1.00 0.00 C ATOM 478 O SER A 35 -1.365 -3.730 2.942 1.00 0.00 O ATOM 479 CB SER A 35 -3.235 -5.762 1.046 1.00 0.00 C ATOM 480 OG SER A 35 -3.700 -5.891 2.379 1.00 0.00 O ATOM 0 H SER A 35 -1.040 -6.443 2.323 1.00 0.00 H new ATOM 0 HA SER A 35 -1.662 -4.766 -0.027 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.963 -5.205 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.145 -6.749 0.592 1.00 0.00 H new ATOM 0 HG SER A 35 -4.466 -6.502 2.401 1.00 0.00 H new ATOM 486 N PHE A 36 -2.621 -2.765 1.344 1.00 0.00 N ATOM 487 CA PHE A 36 -2.747 -1.498 2.055 1.00 0.00 C ATOM 488 C PHE A 36 -4.057 -0.801 1.697 1.00 0.00 C ATOM 489 O PHE A 36 -4.405 -0.676 0.522 1.00 0.00 O ATOM 490 CB PHE A 36 -1.564 -0.584 1.726 1.00 0.00 C ATOM 491 CG PHE A 36 -0.228 -1.243 1.914 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.185 -2.259 1.067 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.616 -0.847 2.939 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.414 -2.867 1.237 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.847 -1.451 3.114 1.00 0.00 C ATOM 496 CZ PHE A 36 2.246 -2.463 2.263 1.00 0.00 C ATOM 0 H PHE A 36 -3.099 -2.793 0.443 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.748 -1.709 3.124 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.652 -0.247 0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.614 0.304 2.357 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.462 -2.580 0.264 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.309 -0.058 3.609 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.724 -3.657 0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.496 -1.132 3.916 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.207 -2.938 2.399 1.00 0.00 H new ATOM 506 N CYS A 37 -4.779 -0.351 2.717 1.00 0.00 N ATOM 507 CA CYS A 37 -6.050 0.331 2.513 1.00 0.00 C ATOM 508 C CYS A 37 -5.828 1.792 2.132 1.00 0.00 C ATOM 509 O CYS A 37 -4.760 2.352 2.377 1.00 0.00 O ATOM 510 CB CYS A 37 -6.907 0.247 3.778 1.00 0.00 C ATOM 511 SG CYS A 37 -6.195 1.106 5.217 1.00 0.00 S ATOM 0 H CYS A 37 -4.505 -0.447 3.695 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.573 -0.165 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.890 0.668 3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.058 -0.802 4.033 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.204 0.311 6.245 1.00 0.00 H new ATOM 516 N GLN A 38 -6.846 2.403 1.533 1.00 0.00 N ATOM 517 CA GLN A 38 -6.761 3.798 1.118 1.00 0.00 C ATOM 518 C GLN A 38 -6.254 4.675 2.259 1.00 0.00 C ATOM 519 O GLN A 38 -5.429 5.565 2.052 1.00 0.00 O ATOM 520 CB GLN A 38 -8.128 4.296 0.646 1.00 0.00 C ATOM 521 CG GLN A 38 -8.120 5.740 0.171 1.00 0.00 C ATOM 522 CD GLN A 38 -7.771 5.868 -1.299 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.651 6.028 -2.146 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.482 5.799 -1.610 1.00 0.00 N ATOM 0 H GLN A 38 -7.738 1.954 1.325 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.053 3.862 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.477 3.658 -0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.844 4.195 1.462 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.100 6.182 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.402 6.309 0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.787 5.666 -0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.187 5.879 -2.583 1.00 0.00 H new ATOM 533 N LYS A 39 -6.753 4.419 3.463 1.00 0.00 N ATOM 534 CA LYS A 39 -6.351 5.183 4.637 1.00 0.00 C ATOM 535 C LYS A 39 -4.834 5.183 4.794 1.00 0.00 C ATOM 536 O LYS A 39 -4.192 6.231 4.721 1.00 0.00 O ATOM 537 CB LYS A 39 -7.004 4.606 5.895 1.00 0.00 C ATOM 538 CG LYS A 39 -8.516 4.750 5.917 1.00 0.00 C ATOM 539 CD LYS A 39 -8.936 6.197 6.118 1.00 0.00 C ATOM 540 CE LYS A 39 -9.148 6.516 7.590 1.00 0.00 C ATOM 541 NZ LYS A 39 -7.882 6.932 8.255 1.00 0.00 N ATOM 0 H LYS A 39 -7.438 3.687 3.651 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.684 6.212 4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.747 3.550 5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.587 5.103 6.771 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.932 4.376 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.929 4.136 6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.173 6.859 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.856 6.390 5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.887 7.311 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.554 5.640 8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.103 7.497 9.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.343 6.088 8.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.315 7.502 7.596 1.00 0.00 H new ATOM 555 N CYS A 40 -4.266 4.000 5.007 1.00 0.00 N ATOM 556 CA CYS A 40 -2.824 3.863 5.172 1.00 0.00 C ATOM 557 C CYS A 40 -2.081 4.445 3.974 1.00 0.00 C ATOM 558 O CYS A 40 -1.254 5.345 4.121 1.00 0.00 O ATOM 559 CB CYS A 40 -2.449 2.390 5.352 1.00 0.00 C ATOM 560 SG CYS A 40 -3.078 1.645 6.891 1.00 0.00 S ATOM 0 H CYS A 40 -4.783 3.123 5.069 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.531 4.418 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.831 1.823 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.363 2.298 5.334 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.310 1.269 6.719 1.00 0.00 H new ATOM 565 N ILE A 41 -2.383 3.927 2.788 1.00 0.00 N ATOM 566 CA ILE A 41 -1.745 4.396 1.565 1.00 0.00 C ATOM 567 C ILE A 41 -1.711 5.920 1.512 1.00 0.00 C ATOM 568 O ILE A 41 -0.669 6.519 1.247 1.00 0.00 O ATOM 569 CB ILE A 41 -2.470 3.867 0.313 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.477 2.337 0.310 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.807 4.401 -0.948 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.322 1.738 -0.792 1.00 0.00 C ATOM 0 H ILE A 41 -3.066 3.182 2.649 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.725 4.012 1.574 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.502 4.217 0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.453 1.977 0.208 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.845 1.982 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.330 4.018 -1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.848 5.490 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.767 4.077 -0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.280 0.650 -0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.355 2.068 -0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.941 2.063 -1.760 1.00 0.00 H new ATOM 584 N ASP A 42 -2.857 6.541 1.768 1.00 0.00 N ATOM 585 CA ASP A 42 -2.959 7.995 1.753 1.00 0.00 C ATOM 586 C ASP A 42 -1.998 8.617 2.762 1.00 0.00 C ATOM 587 O ASP A 42 -1.312 9.594 2.462 1.00 0.00 O ATOM 588 CB ASP A 42 -4.393 8.431 2.059 1.00 0.00 C ATOM 589 CG ASP A 42 -4.650 9.878 1.686 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.799 10.161 0.480 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.703 10.726 2.601 1.00 0.00 O ATOM 0 H ASP A 42 -3.729 6.060 1.989 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.687 8.344 0.757 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.088 7.790 1.517 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.593 8.292 3.121 1.00 0.00 H new ATOM 596 N LYS A 43 -1.956 8.046 3.961 1.00 0.00 N ATOM 597 CA LYS A 43 -1.080 8.543 5.016 1.00 0.00 C ATOM 598 C LYS A 43 0.368 8.595 4.540 1.00 0.00 C ATOM 599 O LYS A 43 1.043 9.614 4.689 1.00 0.00 O ATOM 600 CB LYS A 43 -1.189 7.656 6.258 1.00 0.00 C ATOM 601 CG LYS A 43 -0.314 8.115 7.411 1.00 0.00 C ATOM 602 CD LYS A 43 -1.036 9.121 8.292 1.00 0.00 C ATOM 603 CE LYS A 43 -2.075 8.447 9.174 1.00 0.00 C ATOM 604 NZ LYS A 43 -3.396 8.344 8.495 1.00 0.00 N ATOM 0 H LYS A 43 -2.519 7.238 4.227 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.397 9.554 5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.228 7.633 6.588 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.917 6.635 5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.017 7.253 8.009 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.600 8.562 7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.312 9.645 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.520 9.872 7.667 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.728 7.450 9.447 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.186 9.011 10.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.150 8.609 9.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.416 8.984 7.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.546 7.366 8.174 1.00 0.00 H new ATOM 744 N CYS A 51 8.295 -1.267 -0.829 1.00 0.00 N ATOM 745 CA CYS A 51 7.333 -1.680 0.185 1.00 0.00 C ATOM 746 C CYS A 51 7.832 -1.330 1.584 1.00 0.00 C ATOM 747 O CYS A 51 8.984 -1.580 1.939 1.00 0.00 O ATOM 748 CB CYS A 51 7.071 -3.184 0.086 1.00 0.00 C ATOM 749 SG CYS A 51 5.902 -3.819 1.332 1.00 0.00 S ATOM 0 HA CYS A 51 6.401 -1.143 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.684 -3.410 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.018 -3.714 0.188 1.00 0.00 H new ATOM 0 HG CYS A 51 5.920 -5.119 1.321 1.00 0.00 H new ATOM 754 N PRO A 52 6.946 -0.738 2.397 1.00 0.00 N ATOM 755 CA PRO A 52 7.273 -0.341 3.770 1.00 0.00 C ATOM 756 C PRO A 52 7.463 -1.542 4.690 1.00 0.00 C ATOM 757 O PRO A 52 8.451 -1.626 5.420 1.00 0.00 O ATOM 758 CB PRO A 52 6.054 0.477 4.203 1.00 0.00 C ATOM 759 CG PRO A 52 4.937 -0.030 3.357 1.00 0.00 C ATOM 760 CD PRO A 52 5.555 -0.409 2.040 1.00 0.00 C ATOM 0 HA PRO A 52 8.213 0.209 3.823 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.841 0.340 5.263 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.217 1.543 4.046 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.453 -0.889 3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.171 0.734 3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.045 -1.259 1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.507 0.411 1.323 1.00 0.00 H new ATOM 768 N ILE A 53 6.511 -2.468 4.651 1.00 0.00 N ATOM 769 CA ILE A 53 6.575 -3.665 5.481 1.00 0.00 C ATOM 770 C ILE A 53 7.879 -4.423 5.253 1.00 0.00 C ATOM 771 O ILE A 53 8.441 -5.005 6.180 1.00 0.00 O ATOM 772 CB ILE A 53 5.391 -4.608 5.201 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.066 -3.860 5.360 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.440 -5.811 6.131 1.00 0.00 C ATOM 775 CD1 ILE A 53 2.859 -4.673 4.947 1.00 0.00 C ATOM 0 H ILE A 53 5.686 -2.413 4.054 1.00 0.00 H new ATOM 0 HA ILE A 53 6.527 -3.333 6.518 1.00 0.00 H new ATOM 0 HB ILE A 53 5.465 -4.964 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.951 -3.558 6.401 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.100 -2.947 4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.596 -6.468 5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.372 -6.355 5.974 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.387 -5.473 7.166 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.955 -4.080 5.087 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.951 -4.953 3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.800 -5.573 5.559 1.00 0.00 H new ATOM 787 N CYS A 54 8.356 -4.409 4.012 1.00 0.00 N ATOM 788 CA CYS A 54 9.594 -5.093 3.661 1.00 0.00 C ATOM 789 C CYS A 54 10.807 -4.240 4.019 1.00 0.00 C ATOM 790 O CYS A 54 11.864 -4.763 4.373 1.00 0.00 O ATOM 791 CB CYS A 54 9.612 -5.424 2.167 1.00 0.00 C ATOM 792 SG CYS A 54 8.475 -6.765 1.689 1.00 0.00 S ATOM 0 H CYS A 54 7.903 -3.931 3.233 1.00 0.00 H new ATOM 0 HA CYS A 54 9.643 -6.020 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.356 -4.527 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.626 -5.702 1.879 1.00 0.00 H new ATOM 0 HG CYS A 54 7.602 -6.311 0.840 1.00 0.00 H new ATOM 797 N ARG A 55 10.647 -2.924 3.923 1.00 0.00 N ATOM 798 CA ARG A 55 11.729 -1.998 4.235 1.00 0.00 C ATOM 799 C ARG A 55 12.209 -2.187 5.671 1.00 0.00 C ATOM 800 O ARG A 55 13.390 -2.438 5.915 1.00 0.00 O ATOM 801 CB ARG A 55 11.269 -0.554 4.026 1.00 0.00 C ATOM 802 CG ARG A 55 11.517 -0.034 2.619 1.00 0.00 C ATOM 803 CD ARG A 55 10.566 1.100 2.269 1.00 0.00 C ATOM 804 NE ARG A 55 10.813 2.290 3.080 1.00 0.00 N ATOM 805 CZ ARG A 55 9.927 3.267 3.239 1.00 0.00 C ATOM 806 NH1 ARG A 55 8.743 3.196 2.647 1.00 0.00 N ATOM 807 NH2 ARG A 55 10.225 4.318 3.993 1.00 0.00 N ATOM 0 H ARG A 55 9.779 -2.475 3.632 1.00 0.00 H new ATOM 0 HA ARG A 55 12.560 -2.209 3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.204 -0.485 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.785 0.090 4.738 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.547 0.314 2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.395 -0.847 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.674 1.351 1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.538 0.769 2.414 1.00 0.00 H new ATOM 0 HE ARG A 55 11.715 2.375 3.549 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.510 2.390 2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.065 3.948 2.771 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.135 4.376 4.451 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.544 5.068 4.115 1.00 0.00 H new