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 18 CYS SG : rot 160:sc= -0.422 USER MOD Set 1.2: A 21 CYS SG : rot -51:sc= 1.53 USER MOD Set 1.3: A 37 CYS SG : rot -130:sc= 1.24 USER MOD Set 1.4: A 40 CYS SG : rot 86:sc= 0.498 USER MOD Set 2.1: A 19 CYS SG : rot -130:sc= -0.218 USER MOD Set 2.2: A 32 CYS SG : rot 100:sc= 0.237 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -5.11! C(o=-5.3!,f=-7.6!) USER MOD Set 2.4: A 51 CYS SG : rot -138:sc= -0.233 USER MOD Set 2.5: A 54 CYS SG : rot 125:sc= 0.00417 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 170:sc= -0.547 USER MOD Single : A 38 GLN : amide:sc= -2.6! C(o=-2.6!,f=-6.3!) 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 -9.857 -9.947 0.966 1.00 0.00 N ATOM 206 CA GLU A 16 -8.635 -9.168 1.123 1.00 0.00 C ATOM 207 C GLU A 16 -8.790 -8.132 2.233 1.00 0.00 C ATOM 208 O GLU A 16 -9.903 -7.732 2.572 1.00 0.00 O ATOM 209 CB GLU A 16 -8.274 -8.473 -0.191 1.00 0.00 C ATOM 210 CG GLU A 16 -7.911 -9.436 -1.309 1.00 0.00 C ATOM 211 CD GLU A 16 -9.113 -9.853 -2.134 1.00 0.00 C ATOM 212 OE1 GLU A 16 -10.254 -9.617 -1.683 1.00 0.00 O ATOM 213 OE2 GLU A 16 -8.913 -10.414 -3.231 1.00 0.00 O ATOM 0 HA GLU A 16 -7.831 -9.852 1.396 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.116 -7.859 -0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.436 -7.799 -0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.173 -8.969 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.443 -10.323 -0.882 1.00 0.00 H new ATOM 220 N GLU A 17 -7.664 -7.702 2.795 1.00 0.00 N ATOM 221 CA GLU A 17 -7.675 -6.714 3.867 1.00 0.00 C ATOM 222 C GLU A 17 -6.294 -6.091 4.047 1.00 0.00 C ATOM 223 O GLU A 17 -5.279 -6.690 3.690 1.00 0.00 O ATOM 224 CB GLU A 17 -8.131 -7.357 5.179 1.00 0.00 C ATOM 225 CG GLU A 17 -7.138 -8.359 5.743 1.00 0.00 C ATOM 226 CD GLU A 17 -7.567 -8.911 7.089 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.788 -9.058 7.307 1.00 0.00 O ATOM 228 OE2 GLU A 17 -6.683 -9.196 7.923 1.00 0.00 O ATOM 0 H GLU A 17 -6.734 -8.022 2.526 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.377 -5.927 3.593 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.303 -6.574 5.917 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.086 -7.857 5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.018 -9.182 5.038 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.163 -7.881 5.844 1.00 0.00 H new ATOM 235 N CYS A 18 -6.263 -4.884 4.602 1.00 0.00 N ATOM 236 CA CYS A 18 -5.008 -4.178 4.829 1.00 0.00 C ATOM 237 C CYS A 18 -4.083 -4.989 5.731 1.00 0.00 C ATOM 238 O CYS A 18 -4.521 -5.914 6.416 1.00 0.00 O ATOM 239 CB CYS A 18 -5.276 -2.807 5.454 1.00 0.00 C ATOM 240 SG CYS A 18 -3.789 -1.772 5.642 1.00 0.00 S ATOM 0 H CYS A 18 -7.094 -4.374 4.903 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.517 -4.041 3.865 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.001 -2.274 4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.733 -2.949 6.433 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.140 -0.526 5.765 1.00 0.00 H new ATOM 245 N CYS A 19 -2.802 -4.635 5.726 1.00 0.00 N ATOM 246 CA CYS A 19 -1.814 -5.330 6.544 1.00 0.00 C ATOM 247 C CYS A 19 -1.440 -4.500 7.767 1.00 0.00 C ATOM 248 O CYS A 19 -1.349 -5.021 8.879 1.00 0.00 O ATOM 249 CB CYS A 19 -0.564 -5.637 5.718 1.00 0.00 C ATOM 250 SG CYS A 19 -0.638 -7.206 4.822 1.00 0.00 S ATOM 0 H CYS A 19 -2.424 -3.872 5.165 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.254 -6.267 6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.407 -4.830 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.302 -5.649 6.380 1.00 0.00 H new ATOM 0 HG CYS A 19 0.445 -7.888 5.051 1.00 0.00 H new ATOM 256 N ILE A 20 -1.221 -3.207 7.553 1.00 0.00 N ATOM 257 CA ILE A 20 -0.855 -2.305 8.638 1.00 0.00 C ATOM 258 C ILE A 20 -1.954 -2.240 9.694 1.00 0.00 C ATOM 259 O ILE A 20 -1.774 -2.698 10.823 1.00 0.00 O ATOM 260 CB ILE A 20 -0.574 -0.883 8.118 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.515 -0.915 7.044 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.168 0.030 9.265 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.599 0.358 6.230 1.00 0.00 C ATOM 0 H ILE A 20 -1.291 -2.761 6.638 1.00 0.00 H new ATOM 0 HA ILE A 20 0.054 -2.705 9.087 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.487 -0.489 7.671 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.478 -1.096 7.520 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.328 -1.754 6.373 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.027 1.031 8.881 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.973 0.073 9.998 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.733 -0.359 9.738 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.392 0.264 5.488 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.351 0.530 5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.817 1.198 6.890 1.00 0.00 H new ATOM 275 N CYS A 21 -3.094 -1.671 9.318 1.00 0.00 N ATOM 276 CA CYS A 21 -4.225 -1.547 10.231 1.00 0.00 C ATOM 277 C CYS A 21 -5.073 -2.815 10.221 1.00 0.00 C ATOM 278 O CYS A 21 -5.729 -3.143 11.209 1.00 0.00 O ATOM 279 CB CYS A 21 -5.086 -0.341 9.849 1.00 0.00 C ATOM 280 SG CYS A 21 -6.010 -0.551 8.293 1.00 0.00 S ATOM 0 H CYS A 21 -3.260 -1.288 8.387 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.833 -1.401 11.238 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.793 -0.143 10.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.446 0.537 9.763 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.198 -0.942 7.356 1.00 0.00 H new ATOM 285 N MET A 22 -5.054 -3.525 9.098 1.00 0.00 N ATOM 286 CA MET A 22 -5.820 -4.758 8.960 1.00 0.00 C ATOM 287 C MET A 22 -7.187 -4.625 9.623 1.00 0.00 C ATOM 288 O MET A 22 -7.723 -5.594 10.162 1.00 0.00 O ATOM 289 CB MET A 22 -5.054 -5.931 9.574 1.00 0.00 C ATOM 290 CG MET A 22 -4.714 -5.732 11.043 1.00 0.00 C ATOM 291 SD MET A 22 -3.947 -7.187 11.781 1.00 0.00 S ATOM 292 CE MET A 22 -2.675 -6.426 12.786 1.00 0.00 C ATOM 0 H MET A 22 -4.516 -3.268 8.270 1.00 0.00 H new ATOM 0 HA MET A 22 -5.968 -4.948 7.897 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.648 -6.839 9.467 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.132 -6.086 9.014 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.041 -4.881 11.144 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.623 -5.487 11.592 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.112 -7.200 13.308 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.001 -5.854 12.148 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.137 -5.760 13.515 1.00 0.00 H new ATOM 302 N ASP A 23 -7.746 -3.421 9.580 1.00 0.00 N ATOM 303 CA ASP A 23 -9.052 -3.162 10.176 1.00 0.00 C ATOM 304 C ASP A 23 -10.092 -2.870 9.099 1.00 0.00 C ATOM 305 O ASP A 23 -10.879 -1.932 9.221 1.00 0.00 O ATOM 306 CB ASP A 23 -8.967 -1.989 11.153 1.00 0.00 C ATOM 307 CG ASP A 23 -8.052 -2.278 12.326 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.289 -3.281 13.030 1.00 0.00 O ATOM 309 OD2 ASP A 23 -7.098 -1.500 12.542 1.00 0.00 O ATOM 0 H ASP A 23 -7.315 -2.608 9.139 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.360 -4.055 10.720 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.608 -1.105 10.625 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.965 -1.755 11.523 1.00 0.00 H new ATOM 314 N GLY A 24 -10.090 -3.679 8.044 1.00 0.00 N ATOM 315 CA GLY A 24 -11.037 -3.490 6.961 1.00 0.00 C ATOM 316 C GLY A 24 -10.644 -4.248 5.709 1.00 0.00 C ATOM 317 O GLY A 24 -10.157 -5.376 5.785 1.00 0.00 O ATOM 0 H GLY A 24 -9.449 -4.463 7.920 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.025 -3.817 7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.113 -2.427 6.730 1.00 0.00 H new ATOM 321 N ARG A 25 -10.858 -3.628 4.552 1.00 0.00 N ATOM 322 CA ARG A 25 -10.526 -4.253 3.278 1.00 0.00 C ATOM 323 C ARG A 25 -9.154 -3.797 2.790 1.00 0.00 C ATOM 324 O ARG A 25 -8.443 -3.077 3.490 1.00 0.00 O ATOM 325 CB ARG A 25 -11.588 -3.920 2.230 1.00 0.00 C ATOM 326 CG ARG A 25 -12.856 -4.748 2.362 1.00 0.00 C ATOM 327 CD ARG A 25 -12.574 -6.231 2.174 1.00 0.00 C ATOM 328 NE ARG A 25 -12.262 -6.893 3.438 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.149 -7.079 4.409 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.397 -6.655 4.261 1.00 0.00 N ATOM 331 NH2 ARG A 25 -12.789 -7.691 5.530 1.00 0.00 N ATOM 0 H ARG A 25 -11.260 -2.694 4.472 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.499 -5.332 3.428 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.845 -2.864 2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.166 -4.073 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.300 -4.582 3.344 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.586 -4.418 1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.441 -6.710 1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.740 -6.357 1.483 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.311 -7.231 3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.677 -6.185 3.400 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.076 -6.799 5.008 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.830 -8.019 5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.471 -7.833 6.275 1.00 0.00 H new ATOM 345 N ALA A 26 -8.788 -4.223 1.585 1.00 0.00 N ATOM 346 CA ALA A 26 -7.503 -3.857 1.003 1.00 0.00 C ATOM 347 C ALA A 26 -7.688 -3.134 -0.327 1.00 0.00 C ATOM 348 O ALA A 26 -8.347 -3.643 -1.234 1.00 0.00 O ATOM 349 CB ALA A 26 -6.636 -5.094 0.817 1.00 0.00 C ATOM 0 H ALA A 26 -9.364 -4.822 0.993 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.002 -3.175 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.679 -4.806 0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.466 -5.568 1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.141 -5.795 0.152 1.00 0.00 H new ATOM 355 N ASP A 27 -7.105 -1.946 -0.435 1.00 0.00 N ATOM 356 CA ASP A 27 -7.205 -1.153 -1.655 1.00 0.00 C ATOM 357 C ASP A 27 -6.306 -1.721 -2.748 1.00 0.00 C ATOM 358 O ASP A 27 -6.697 -1.794 -3.914 1.00 0.00 O ATOM 359 CB ASP A 27 -6.831 0.303 -1.375 1.00 0.00 C ATOM 360 CG ASP A 27 -6.779 1.141 -2.637 1.00 0.00 C ATOM 361 OD1 ASP A 27 -5.772 1.046 -3.370 1.00 0.00 O ATOM 362 OD2 ASP A 27 -7.744 1.892 -2.892 1.00 0.00 O ATOM 0 H ASP A 27 -6.558 -1.510 0.307 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.238 -1.194 -2.001 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.556 0.735 -0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.861 0.337 -0.880 1.00 0.00 H new ATOM 367 N LEU A 28 -5.098 -2.121 -2.365 1.00 0.00 N ATOM 368 CA LEU A 28 -4.141 -2.682 -3.313 1.00 0.00 C ATOM 369 C LEU A 28 -3.390 -3.857 -2.696 1.00 0.00 C ATOM 370 O LEU A 28 -3.260 -3.952 -1.475 1.00 0.00 O ATOM 371 CB LEU A 28 -3.150 -1.607 -3.763 1.00 0.00 C ATOM 372 CG LEU A 28 -2.248 -1.027 -2.673 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.004 -1.884 -2.498 1.00 0.00 C ATOM 374 CD2 LEU A 28 -1.867 0.408 -3.004 1.00 0.00 C ATOM 0 H LEU A 28 -4.758 -2.067 -1.405 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.694 -3.043 -4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.517 -2.029 -4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.712 -0.789 -4.215 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.800 -1.028 -1.733 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.374 -1.456 -1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.296 -2.895 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.449 -1.916 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.225 0.805 -2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.334 0.433 -3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.769 1.016 -3.078 1.00 0.00 H new ATOM 386 N ILE A 29 -2.895 -4.749 -3.548 1.00 0.00 N ATOM 387 CA ILE A 29 -2.154 -5.916 -3.087 1.00 0.00 C ATOM 388 C ILE A 29 -0.783 -5.993 -3.750 1.00 0.00 C ATOM 389 O ILE A 29 -0.668 -5.927 -4.975 1.00 0.00 O ATOM 390 CB ILE A 29 -2.923 -7.220 -3.370 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.350 -7.124 -2.826 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.195 -8.407 -2.758 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.260 -8.227 -3.320 1.00 0.00 C ATOM 0 H ILE A 29 -2.994 -4.685 -4.561 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.029 -5.805 -2.010 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.975 -7.368 -4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.318 -7.151 -1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.774 -6.160 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.751 -9.321 -2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.197 -8.483 -3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.115 -8.269 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.255 -8.096 -2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.322 -8.187 -4.407 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.859 -9.194 -3.015 1.00 0.00 H new ATOM 405 N LEU A 30 0.256 -6.136 -2.934 1.00 0.00 N ATOM 406 CA LEU A 30 1.621 -6.225 -3.441 1.00 0.00 C ATOM 407 C LEU A 30 1.997 -7.672 -3.742 1.00 0.00 C ATOM 408 O LEU A 30 1.417 -8.615 -3.202 1.00 0.00 O ATOM 409 CB LEU A 30 2.602 -5.631 -2.429 1.00 0.00 C ATOM 410 CG LEU A 30 2.686 -4.105 -2.392 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.742 -3.653 -1.395 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.987 -3.553 -3.778 1.00 0.00 C ATOM 0 H LEU A 30 0.179 -6.193 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 30 1.676 -5.655 -4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.326 -5.984 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.596 -6.025 -2.642 1.00 0.00 H new ATOM 0 HG LEU A 30 1.721 -3.715 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.788 -2.564 -1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.483 -4.017 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.713 -4.054 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.043 -2.465 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.939 -3.951 -4.129 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.195 -3.847 -4.467 1.00 0.00 H new ATOM 424 N PRO A 31 2.991 -7.855 -4.623 1.00 0.00 N ATOM 425 CA PRO A 31 3.469 -9.184 -5.014 1.00 0.00 C ATOM 426 C PRO A 31 4.210 -9.889 -3.882 1.00 0.00 C ATOM 427 O PRO A 31 4.712 -11.001 -4.053 1.00 0.00 O ATOM 428 CB PRO A 31 4.421 -8.892 -6.176 1.00 0.00 C ATOM 429 CG PRO A 31 4.883 -7.495 -5.945 1.00 0.00 C ATOM 430 CD PRO A 31 3.727 -6.777 -5.306 1.00 0.00 C ATOM 0 HA PRO A 31 2.648 -9.852 -5.276 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.259 -9.589 -6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.915 -8.988 -7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.760 -7.476 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.168 -7.018 -6.883 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.066 -6.015 -4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.107 -6.274 -6.048 1.00 0.00 H new ATOM 438 N CYS A 32 4.275 -9.237 -2.727 1.00 0.00 N ATOM 439 CA CYS A 32 4.955 -9.800 -1.567 1.00 0.00 C ATOM 440 C CYS A 32 3.960 -10.118 -0.454 1.00 0.00 C ATOM 441 O CYS A 32 4.328 -10.200 0.717 1.00 0.00 O ATOM 442 CB CYS A 32 6.020 -8.830 -1.052 1.00 0.00 C ATOM 443 SG CYS A 32 5.445 -7.108 -0.900 1.00 0.00 S ATOM 0 H CYS A 32 3.864 -8.317 -2.569 1.00 0.00 H new ATOM 0 HA CYS A 32 5.437 -10.728 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.368 -9.173 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.877 -8.858 -1.725 1.00 0.00 H new ATOM 0 HG CYS A 32 5.139 -6.860 0.339 1.00 0.00 H new ATOM 448 N ALA A 33 2.697 -10.296 -0.831 1.00 0.00 N ATOM 449 CA ALA A 33 1.650 -10.606 0.134 1.00 0.00 C ATOM 450 C ALA A 33 1.476 -9.474 1.140 1.00 0.00 C ATOM 451 O ALA A 33 1.396 -9.708 2.346 1.00 0.00 O ATOM 452 CB ALA A 33 1.964 -11.910 0.853 1.00 0.00 C ATOM 0 H ALA A 33 2.375 -10.231 -1.797 1.00 0.00 H new ATOM 0 HA ALA A 33 0.712 -10.720 -0.410 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.174 -12.129 1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.029 -12.720 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.915 -11.816 1.378 1.00 0.00 H new ATOM 458 N HIS A 34 1.420 -8.245 0.637 1.00 0.00 N ATOM 459 CA HIS A 34 1.257 -7.075 1.493 1.00 0.00 C ATOM 460 C HIS A 34 0.273 -6.084 0.877 1.00 0.00 C ATOM 461 O HIS A 34 0.591 -5.406 -0.101 1.00 0.00 O ATOM 462 CB HIS A 34 2.606 -6.394 1.726 1.00 0.00 C ATOM 463 CG HIS A 34 3.520 -7.169 2.623 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.884 -7.241 2.428 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.261 -7.907 3.728 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.423 -7.991 3.373 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.459 -8.408 4.174 1.00 0.00 N ATOM 0 H HIS A 34 1.485 -8.033 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 34 0.858 -7.409 2.451 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.097 -6.241 0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.436 -5.408 2.158 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.292 -8.071 4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.473 -8.223 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.584 -9.005 4.991 1.00 0.00 H new ATOM 475 N SER A 35 -0.921 -6.007 1.454 1.00 0.00 N ATOM 476 CA SER A 35 -1.952 -5.102 0.959 1.00 0.00 C ATOM 477 C SER A 35 -2.059 -3.863 1.843 1.00 0.00 C ATOM 478 O SER A 35 -1.606 -3.862 2.988 1.00 0.00 O ATOM 479 CB SER A 35 -3.303 -5.818 0.900 1.00 0.00 C ATOM 480 OG SER A 35 -3.180 -7.090 0.287 1.00 0.00 O ATOM 0 H SER A 35 -1.199 -6.560 2.265 1.00 0.00 H new ATOM 0 HA SER A 35 -1.671 -4.786 -0.046 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.701 -5.934 1.908 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.016 -5.210 0.343 1.00 0.00 H new ATOM 0 HG SER A 35 -4.014 -7.592 0.404 1.00 0.00 H new ATOM 486 N PHE A 36 -2.660 -2.809 1.303 1.00 0.00 N ATOM 487 CA PHE A 36 -2.826 -1.562 2.040 1.00 0.00 C ATOM 488 C PHE A 36 -4.139 -0.879 1.667 1.00 0.00 C ATOM 489 O PHE A 36 -4.506 -0.814 0.494 1.00 0.00 O ATOM 490 CB PHE A 36 -1.652 -0.621 1.763 1.00 0.00 C ATOM 491 CG PHE A 36 -0.310 -1.245 2.018 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.135 -2.304 1.245 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.507 -0.772 3.033 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.369 -2.881 1.477 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.742 -1.344 3.270 1.00 0.00 C ATOM 496 CZ PHE A 36 2.174 -2.400 2.491 1.00 0.00 C ATOM 0 H PHE A 36 -3.041 -2.793 0.357 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.850 -1.799 3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.699 -0.291 0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.755 0.268 2.386 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.490 -2.684 0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.174 0.053 3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.703 -3.707 0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.369 -0.966 4.064 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.139 -2.848 2.675 1.00 0.00 H new ATOM 506 N CYS A 37 -4.842 -0.373 2.674 1.00 0.00 N ATOM 507 CA CYS A 37 -6.115 0.304 2.455 1.00 0.00 C ATOM 508 C CYS A 37 -5.895 1.768 2.083 1.00 0.00 C ATOM 509 O CYS A 37 -4.811 2.313 2.285 1.00 0.00 O ATOM 510 CB CYS A 37 -6.989 0.211 3.707 1.00 0.00 C ATOM 511 SG CYS A 37 -6.335 1.126 5.140 1.00 0.00 S ATOM 0 H CYS A 37 -4.552 -0.419 3.651 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.624 -0.191 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.984 0.589 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.103 -0.838 3.980 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.320 0.348 6.181 1.00 0.00 H new ATOM 516 N GLN A 38 -6.932 2.396 1.538 1.00 0.00 N ATOM 517 CA GLN A 38 -6.853 3.796 1.137 1.00 0.00 C ATOM 518 C GLN A 38 -6.364 4.665 2.291 1.00 0.00 C ATOM 519 O GLN A 38 -5.399 5.417 2.150 1.00 0.00 O ATOM 520 CB GLN A 38 -8.218 4.288 0.654 1.00 0.00 C ATOM 521 CG GLN A 38 -8.135 5.458 -0.314 1.00 0.00 C ATOM 522 CD GLN A 38 -7.039 6.440 0.051 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.214 7.285 0.929 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.901 6.334 -0.624 1.00 0.00 N ATOM 0 H GLN A 38 -7.836 1.958 1.364 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.137 3.874 0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.742 3.464 0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.815 4.583 1.517 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.958 5.080 -1.321 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.093 5.978 -0.332 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.800 5.618 -1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.128 6.968 -0.423 1.00 0.00 H new ATOM 533 N LYS A 39 -7.036 4.557 3.432 1.00 0.00 N ATOM 534 CA LYS A 39 -6.670 5.333 4.612 1.00 0.00 C ATOM 535 C LYS A 39 -5.155 5.377 4.786 1.00 0.00 C ATOM 536 O LYS A 39 -4.536 6.433 4.654 1.00 0.00 O ATOM 537 CB LYS A 39 -7.320 4.735 5.862 1.00 0.00 C ATOM 538 CG LYS A 39 -8.711 5.277 6.142 1.00 0.00 C ATOM 539 CD LYS A 39 -8.659 6.700 6.671 1.00 0.00 C ATOM 540 CE LYS A 39 -9.880 7.025 7.518 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.135 8.491 7.585 1.00 0.00 N ATOM 0 H LYS A 39 -7.837 3.940 3.565 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.032 6.352 4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.377 3.652 5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.682 4.933 6.723 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.304 5.249 5.228 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.213 4.636 6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.756 6.835 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.598 7.398 5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.754 6.523 7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.737 6.635 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.975 8.671 8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.311 8.968 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.297 8.859 6.626 1.00 0.00 H new ATOM 555 N CYS A 40 -4.564 4.224 5.081 1.00 0.00 N ATOM 556 CA CYS A 40 -3.122 4.131 5.272 1.00 0.00 C ATOM 557 C CYS A 40 -2.376 4.732 4.084 1.00 0.00 C ATOM 558 O CYS A 40 -1.665 5.727 4.224 1.00 0.00 O ATOM 559 CB CYS A 40 -2.705 2.671 5.465 1.00 0.00 C ATOM 560 SG CYS A 40 -3.356 1.907 6.986 1.00 0.00 S ATOM 0 H CYS A 40 -5.062 3.341 5.193 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.862 4.697 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.043 2.091 4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.617 2.614 5.479 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.548 1.439 6.761 1.00 0.00 H new ATOM 565 N ILE A 41 -2.544 4.120 2.917 1.00 0.00 N ATOM 566 CA ILE A 41 -1.888 4.595 1.705 1.00 0.00 C ATOM 567 C ILE A 41 -1.909 6.118 1.630 1.00 0.00 C ATOM 568 O ILE A 41 -0.958 6.739 1.155 1.00 0.00 O ATOM 569 CB ILE A 41 -2.555 4.020 0.442 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.489 2.492 0.454 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.888 4.575 -0.808 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.440 1.838 -0.524 1.00 0.00 C ATOM 0 H ILE A 41 -3.128 3.295 2.785 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.855 4.250 1.749 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.603 4.319 0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.471 2.179 0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.712 2.135 1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.370 4.159 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.983 5.661 -0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.833 4.303 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.339 0.755 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.464 2.122 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.203 2.166 -1.536 1.00 0.00 H new ATOM 584 N ASP A 42 -2.998 6.713 2.102 1.00 0.00 N ATOM 585 CA ASP A 42 -3.142 8.164 2.092 1.00 0.00 C ATOM 586 C ASP A 42 -2.232 8.809 3.132 1.00 0.00 C ATOM 587 O ASP A 42 -1.465 9.721 2.823 1.00 0.00 O ATOM 588 CB ASP A 42 -4.597 8.556 2.356 1.00 0.00 C ATOM 589 CG ASP A 42 -4.885 9.997 1.984 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.983 10.845 2.149 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.013 10.277 1.527 1.00 0.00 O ATOM 0 H ASP A 42 -3.795 6.213 2.497 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.849 8.526 1.106 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.256 7.899 1.789 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.826 8.403 3.411 1.00 0.00 H new ATOM 596 N LYS A 43 -2.322 8.329 4.368 1.00 0.00 N ATOM 597 CA LYS A 43 -1.507 8.857 5.456 1.00 0.00 C ATOM 598 C LYS A 43 -0.061 9.047 5.009 1.00 0.00 C ATOM 599 O LYS A 43 0.516 10.121 5.183 1.00 0.00 O ATOM 600 CB LYS A 43 -1.560 7.917 6.663 1.00 0.00 C ATOM 601 CG LYS A 43 -0.715 8.385 7.835 1.00 0.00 C ATOM 602 CD LYS A 43 -1.314 9.614 8.498 1.00 0.00 C ATOM 603 CE LYS A 43 -0.562 9.985 9.767 1.00 0.00 C ATOM 604 NZ LYS A 43 -0.690 11.434 10.085 1.00 0.00 N ATOM 0 H LYS A 43 -2.952 7.575 4.641 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.911 9.828 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.595 7.816 6.989 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.224 6.926 6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.629 7.581 8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.294 8.612 7.490 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.290 10.452 7.802 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.361 9.426 8.736 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.944 9.395 10.601 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.492 9.730 9.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.164 11.646 10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.303 11.997 9.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.693 11.672 10.220 1.00 0.00 H new ATOM 744 N CYS A 51 7.671 -1.195 -0.882 1.00 0.00 N ATOM 745 CA CYS A 51 6.944 -1.777 0.239 1.00 0.00 C ATOM 746 C CYS A 51 7.641 -1.465 1.561 1.00 0.00 C ATOM 747 O CYS A 51 8.819 -1.764 1.755 1.00 0.00 O ATOM 748 CB CYS A 51 6.818 -3.292 0.062 1.00 0.00 C ATOM 749 SG CYS A 51 5.774 -4.103 1.315 1.00 0.00 S ATOM 0 HA CYS A 51 5.947 -1.336 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.407 -3.499 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.814 -3.735 0.092 1.00 0.00 H new ATOM 0 HG CYS A 51 6.331 -5.216 1.690 1.00 0.00 H new ATOM 754 N PRO A 52 6.897 -0.849 2.491 1.00 0.00 N ATOM 755 CA PRO A 52 7.422 -0.484 3.810 1.00 0.00 C ATOM 756 C PRO A 52 7.686 -1.703 4.687 1.00 0.00 C ATOM 757 O PRO A 52 8.712 -1.782 5.363 1.00 0.00 O ATOM 758 CB PRO A 52 6.306 0.375 4.410 1.00 0.00 C ATOM 759 CG PRO A 52 5.066 -0.077 3.719 1.00 0.00 C ATOM 760 CD PRO A 52 5.485 -0.463 2.328 1.00 0.00 C ATOM 0 HA PRO A 52 8.382 0.028 3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.233 0.232 5.488 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.489 1.436 4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.615 -0.922 4.239 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.320 0.718 3.696 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.885 -1.287 1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.373 0.367 1.630 1.00 0.00 H new ATOM 768 N ILE A 53 6.754 -2.650 4.671 1.00 0.00 N ATOM 769 CA ILE A 53 6.888 -3.866 5.464 1.00 0.00 C ATOM 770 C ILE A 53 8.218 -4.559 5.187 1.00 0.00 C ATOM 771 O ILE A 53 8.965 -4.886 6.111 1.00 0.00 O ATOM 772 CB ILE A 53 5.740 -4.852 5.182 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.454 -4.381 5.864 1.00 0.00 C ATOM 774 CG2 ILE A 53 6.114 -6.250 5.652 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.537 -3.597 4.951 1.00 0.00 C ATOM 0 H ILE A 53 5.898 -2.599 4.118 1.00 0.00 H new ATOM 0 HA ILE A 53 6.848 -3.565 6.511 1.00 0.00 H new ATOM 0 HB ILE A 53 5.567 -4.886 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.917 -5.249 6.247 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.714 -3.762 6.723 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.292 -6.935 5.446 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.007 -6.585 5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.312 -6.233 6.724 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.646 -3.296 5.502 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.056 -2.710 4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.247 -4.220 4.105 1.00 0.00 H new ATOM 787 N CYS A 54 8.510 -4.779 3.910 1.00 0.00 N ATOM 788 CA CYS A 54 9.750 -5.432 3.509 1.00 0.00 C ATOM 789 C CYS A 54 10.953 -4.540 3.802 1.00 0.00 C ATOM 790 O CYS A 54 12.014 -5.022 4.200 1.00 0.00 O ATOM 791 CB CYS A 54 9.710 -5.781 2.020 1.00 0.00 C ATOM 792 SG CYS A 54 8.446 -7.017 1.580 1.00 0.00 S ATOM 0 H CYS A 54 7.904 -4.514 3.134 1.00 0.00 H new ATOM 0 HA CYS A 54 9.851 -6.351 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.527 -4.871 1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.689 -6.155 1.719 1.00 0.00 H new ATOM 0 HG CYS A 54 7.670 -6.534 0.656 1.00 0.00 H new ATOM 797 N ARG A 55 10.780 -3.238 3.601 1.00 0.00 N ATOM 798 CA ARG A 55 11.851 -2.278 3.842 1.00 0.00 C ATOM 799 C ARG A 55 12.482 -2.501 5.213 1.00 0.00 C ATOM 800 O ARG A 55 13.697 -2.377 5.377 1.00 0.00 O ATOM 801 CB ARG A 55 11.316 -0.849 3.742 1.00 0.00 C ATOM 802 CG ARG A 55 12.404 0.212 3.767 1.00 0.00 C ATOM 803 CD ARG A 55 12.742 0.630 5.189 1.00 0.00 C ATOM 804 NE ARG A 55 13.493 1.882 5.227 1.00 0.00 N ATOM 805 CZ ARG A 55 14.257 2.249 6.250 1.00 0.00 C ATOM 806 NH1 ARG A 55 14.371 1.464 7.313 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.910 3.404 6.211 1.00 0.00 N ATOM 0 H ARG A 55 9.908 -2.823 3.272 1.00 0.00 H new ATOM 0 HA ARG A 55 12.616 -2.426 3.080 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.743 -0.748 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.626 -0.670 4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.299 -0.171 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.078 1.083 3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.822 0.742 5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.324 -0.157 5.670 1.00 0.00 H new ATOM 0 HE ARG A 55 13.427 2.508 4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.871 0.575 7.347 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.958 1.749 8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.825 4.010 5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.496 3.685 6.997 1.00 0.00 H new