USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 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 162:sc= -0.0322 USER MOD Set 1.2: A 21 CYS SG : rot -43:sc= 0.785 USER MOD Set 1.3: A 37 CYS SG : rot -129:sc= 0.525 USER MOD Set 1.4: A 40 CYS SG : rot 81:sc= 0.741 USER MOD Set 2.1: A 19 CYS SG : rot -170:sc= 0.191 USER MOD Set 2.2: A 35 SER OG : rot -148:sc= -0.261 USER MOD Set 3.1: A 32 CYS SG : rot 99:sc= -0.03 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -2.7 K(o=-5.1,f=-6.9!) USER MOD Set 3.3: A 51 CYS SG : rot -161:sc= -2.46 USER MOD Set 3.4: A 54 CYS SG : rot 126:sc= 0.133 USER MOD Single : A 22 MET CE :methyl 157:sc= -0.104 (180deg=-0.564) USER MOD Single : A 38 GLN : amide:sc= -1.46! C(o=-1.5!,f=-1.1!) 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 -9.469 -10.373 1.327 1.00 0.00 N ATOM 206 CA GLU A 16 -8.238 -9.661 1.651 1.00 0.00 C ATOM 207 C GLU A 16 -8.528 -8.445 2.527 1.00 0.00 C ATOM 208 O GLU A 16 -9.667 -7.988 2.613 1.00 0.00 O ATOM 209 CB GLU A 16 -7.524 -9.222 0.371 1.00 0.00 C ATOM 210 CG GLU A 16 -7.067 -10.382 -0.498 1.00 0.00 C ATOM 211 CD GLU A 16 -5.805 -11.041 0.025 1.00 0.00 C ATOM 212 OE1 GLU A 16 -5.922 -11.987 0.832 1.00 0.00 O ATOM 213 OE2 GLU A 16 -4.702 -10.612 -0.373 1.00 0.00 O ATOM 0 HA GLU A 16 -7.590 -10.341 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.193 -8.586 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.659 -8.615 0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.863 -11.124 -0.555 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.892 -10.024 -1.513 1.00 0.00 H new ATOM 220 N GLU A 17 -7.489 -7.928 3.174 1.00 0.00 N ATOM 221 CA GLU A 17 -7.633 -6.766 4.044 1.00 0.00 C ATOM 222 C GLU A 17 -6.272 -6.155 4.364 1.00 0.00 C ATOM 223 O GLU A 17 -5.262 -6.857 4.428 1.00 0.00 O ATOM 224 CB GLU A 17 -8.346 -7.157 5.340 1.00 0.00 C ATOM 225 CG GLU A 17 -7.685 -8.311 6.074 1.00 0.00 C ATOM 226 CD GLU A 17 -8.620 -8.991 7.056 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.942 -8.375 8.093 1.00 0.00 O ATOM 228 OE2 GLU A 17 -9.031 -10.139 6.785 1.00 0.00 O ATOM 0 H GLU A 17 -6.539 -8.295 3.113 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.232 -6.022 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.382 -6.291 6.000 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.377 -7.426 5.111 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.332 -9.043 5.348 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.809 -7.943 6.608 1.00 0.00 H new ATOM 235 N CYS A 18 -6.252 -4.841 4.564 1.00 0.00 N ATOM 236 CA CYS A 18 -5.017 -4.133 4.876 1.00 0.00 C ATOM 237 C CYS A 18 -4.174 -4.923 5.873 1.00 0.00 C ATOM 238 O CYS A 18 -4.693 -5.752 6.621 1.00 0.00 O ATOM 239 CB CYS A 18 -5.329 -2.746 5.442 1.00 0.00 C ATOM 240 SG CYS A 18 -3.853 -1.736 5.790 1.00 0.00 S ATOM 0 H CYS A 18 -7.078 -4.245 4.515 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.448 -4.022 3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.964 -2.211 4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.903 -2.861 6.362 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.196 -0.486 5.886 1.00 0.00 H new ATOM 245 N CYS A 19 -2.872 -4.660 5.877 1.00 0.00 N ATOM 246 CA CYS A 19 -1.956 -5.347 6.781 1.00 0.00 C ATOM 247 C CYS A 19 -1.598 -4.460 7.969 1.00 0.00 C ATOM 248 O CYS A 19 -1.400 -4.947 9.083 1.00 0.00 O ATOM 249 CB CYS A 19 -0.686 -5.761 6.037 1.00 0.00 C ATOM 250 SG CYS A 19 -0.877 -7.241 5.016 1.00 0.00 S ATOM 0 H CYS A 19 -2.427 -3.976 5.265 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.456 -6.240 7.155 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.363 -4.935 5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.108 -5.934 6.764 1.00 0.00 H new ATOM 0 HG CYS A 19 0.290 -7.632 4.596 1.00 0.00 H new ATOM 256 N ILE A 20 -1.515 -3.157 7.724 1.00 0.00 N ATOM 257 CA ILE A 20 -1.180 -2.202 8.773 1.00 0.00 C ATOM 258 C ILE A 20 -2.297 -2.107 9.807 1.00 0.00 C ATOM 259 O ILE A 20 -2.142 -2.547 10.947 1.00 0.00 O ATOM 260 CB ILE A 20 -0.910 -0.801 8.194 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.323 -0.827 7.289 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.729 0.210 9.317 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.562 0.474 6.556 1.00 0.00 C ATOM 0 H ILE A 20 -1.675 -2.738 6.808 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.273 -2.567 9.254 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.770 -0.500 7.595 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.201 -1.062 7.891 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.212 -1.630 6.560 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.539 1.196 8.892 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.633 0.245 9.924 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.115 -0.085 9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.452 0.383 5.934 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.299 0.701 5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.705 1.278 7.278 1.00 0.00 H new ATOM 275 N CYS A 21 -3.423 -1.530 9.401 1.00 0.00 N ATOM 276 CA CYS A 21 -4.568 -1.378 10.291 1.00 0.00 C ATOM 277 C CYS A 21 -5.441 -2.630 10.274 1.00 0.00 C ATOM 278 O CYS A 21 -5.927 -3.074 11.313 1.00 0.00 O ATOM 279 CB CYS A 21 -5.398 -0.159 9.884 1.00 0.00 C ATOM 280 SG CYS A 21 -6.198 -0.314 8.255 1.00 0.00 S ATOM 0 H CYS A 21 -3.567 -1.160 8.461 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.192 -1.232 11.304 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.165 0.013 10.639 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.754 0.720 9.878 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.360 -0.835 7.408 1.00 0.00 H new ATOM 285 N MET A 22 -5.634 -3.193 9.086 1.00 0.00 N ATOM 286 CA MET A 22 -6.446 -4.395 8.934 1.00 0.00 C ATOM 287 C MET A 22 -7.889 -4.132 9.354 1.00 0.00 C ATOM 288 O MET A 22 -8.453 -4.868 10.163 1.00 0.00 O ATOM 289 CB MET A 22 -5.862 -5.540 9.762 1.00 0.00 C ATOM 290 CG MET A 22 -6.116 -6.914 9.165 1.00 0.00 C ATOM 291 SD MET A 22 -6.136 -8.220 10.408 1.00 0.00 S ATOM 292 CE MET A 22 -7.655 -7.837 11.277 1.00 0.00 C ATOM 0 H MET A 22 -5.240 -2.837 8.215 1.00 0.00 H new ATOM 0 HA MET A 22 -6.438 -4.678 7.881 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.787 -5.391 9.865 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.287 -5.505 10.765 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.070 -6.906 8.637 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.345 -7.133 8.426 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.024 -8.733 11.777 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.465 -7.060 12.018 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.402 -7.485 10.566 1.00 0.00 H new ATOM 302 N ASP A 23 -8.480 -3.080 8.799 1.00 0.00 N ATOM 303 CA ASP A 23 -9.857 -2.721 9.116 1.00 0.00 C ATOM 304 C ASP A 23 -10.820 -3.821 8.679 1.00 0.00 C ATOM 305 O ASP A 23 -11.507 -4.421 9.504 1.00 0.00 O ATOM 306 CB ASP A 23 -10.231 -1.401 8.440 1.00 0.00 C ATOM 307 CG ASP A 23 -11.682 -1.024 8.667 1.00 0.00 C ATOM 308 OD1 ASP A 23 -12.568 -1.768 8.198 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.931 0.015 9.314 1.00 0.00 O ATOM 0 H ASP A 23 -8.027 -2.461 8.127 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.936 -2.602 10.197 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.589 -0.607 8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.042 -1.478 7.369 1.00 0.00 H new ATOM 314 N GLY A 24 -10.863 -4.079 7.376 1.00 0.00 N ATOM 315 CA GLY A 24 -11.745 -5.106 6.852 1.00 0.00 C ATOM 316 C GLY A 24 -11.426 -5.466 5.415 1.00 0.00 C ATOM 317 O GLY A 24 -11.448 -6.639 5.042 1.00 0.00 O ATOM 0 H GLY A 24 -10.303 -3.596 6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.667 -5.999 7.473 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.777 -4.762 6.917 1.00 0.00 H new ATOM 321 N ARG A 25 -11.132 -4.455 4.604 1.00 0.00 N ATOM 322 CA ARG A 25 -10.810 -4.671 3.199 1.00 0.00 C ATOM 323 C ARG A 25 -9.497 -3.987 2.830 1.00 0.00 C ATOM 324 O ARG A 25 -9.005 -3.129 3.563 1.00 0.00 O ATOM 325 CB ARG A 25 -11.938 -4.146 2.309 1.00 0.00 C ATOM 326 CG ARG A 25 -13.149 -5.064 2.256 1.00 0.00 C ATOM 327 CD ARG A 25 -14.289 -4.437 1.468 1.00 0.00 C ATOM 328 NE ARG A 25 -15.480 -5.283 1.463 1.00 0.00 N ATOM 329 CZ ARG A 25 -15.596 -6.384 0.728 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.599 -6.770 -0.055 1.00 0.00 N ATOM 331 NH2 ARG A 25 -16.712 -7.100 0.778 1.00 0.00 N ATOM 0 H ARG A 25 -11.110 -3.478 4.896 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.698 -5.743 3.039 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.250 -3.167 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.556 -4.004 1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.868 -6.013 1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.484 -5.285 3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.536 -3.466 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.966 -4.259 0.442 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.265 -5.014 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.740 -6.222 -0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.691 -7.616 -0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.480 -6.805 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.801 -7.945 0.214 1.00 0.00 H new ATOM 345 N ALA A 26 -8.935 -4.372 1.689 1.00 0.00 N ATOM 346 CA ALA A 26 -7.680 -3.795 1.222 1.00 0.00 C ATOM 347 C ALA A 26 -7.867 -3.081 -0.112 1.00 0.00 C ATOM 348 O ALA A 26 -8.503 -3.608 -1.025 1.00 0.00 O ATOM 349 CB ALA A 26 -6.616 -4.875 1.101 1.00 0.00 C ATOM 0 H ALA A 26 -9.329 -5.081 1.071 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.352 -3.058 1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.684 -4.430 0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.454 -5.337 2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.946 -5.632 0.390 1.00 0.00 H new ATOM 355 N ASP A 27 -7.311 -1.880 -0.218 1.00 0.00 N ATOM 356 CA ASP A 27 -7.416 -1.093 -1.442 1.00 0.00 C ATOM 357 C ASP A 27 -6.561 -1.698 -2.551 1.00 0.00 C ATOM 358 O ASP A 27 -6.932 -1.661 -3.725 1.00 0.00 O ATOM 359 CB ASP A 27 -6.989 0.352 -1.183 1.00 0.00 C ATOM 360 CG ASP A 27 -7.325 1.271 -2.341 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.368 1.051 -2.990 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.544 2.212 -2.597 1.00 0.00 O ATOM 0 H ASP A 27 -6.782 -1.429 0.529 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.457 -1.103 -1.763 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.479 0.716 -0.280 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.915 0.383 -0.998 1.00 0.00 H new ATOM 367 N LEU A 28 -5.416 -2.254 -2.173 1.00 0.00 N ATOM 368 CA LEU A 28 -4.507 -2.866 -3.136 1.00 0.00 C ATOM 369 C LEU A 28 -3.689 -3.976 -2.483 1.00 0.00 C ATOM 370 O LEU A 28 -3.714 -4.144 -1.263 1.00 0.00 O ATOM 371 CB LEU A 28 -3.573 -1.810 -3.728 1.00 0.00 C ATOM 372 CG LEU A 28 -2.823 -0.936 -2.721 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.490 -1.570 -2.354 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.614 0.463 -3.281 1.00 0.00 C ATOM 0 H LEU A 28 -5.094 -2.294 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.105 -3.303 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.840 -2.314 -4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.158 -1.160 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.426 -0.857 -1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.970 -0.935 -1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.663 -2.551 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.880 -1.679 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.079 1.071 -2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.032 0.404 -4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.581 0.918 -3.493 1.00 0.00 H new ATOM 386 N ILE A 29 -2.964 -4.730 -3.303 1.00 0.00 N ATOM 387 CA ILE A 29 -2.136 -5.821 -2.805 1.00 0.00 C ATOM 388 C ILE A 29 -0.796 -5.870 -3.531 1.00 0.00 C ATOM 389 O ILE A 29 -0.720 -5.618 -4.734 1.00 0.00 O ATOM 390 CB ILE A 29 -2.843 -7.180 -2.961 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.195 -7.162 -2.247 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.966 -8.299 -2.419 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.180 -8.174 -2.790 1.00 0.00 C ATOM 0 H ILE A 29 -2.934 -4.605 -4.315 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.965 -5.630 -1.746 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.017 -7.362 -4.022 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.038 -7.353 -1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.628 -6.165 -2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.480 -9.253 -2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.025 -8.323 -2.969 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.764 -8.123 -1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.116 -8.104 -2.236 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.366 -7.971 -3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.768 -9.177 -2.681 1.00 0.00 H new ATOM 405 N LEU A 30 0.259 -6.198 -2.793 1.00 0.00 N ATOM 406 CA LEU A 30 1.597 -6.283 -3.367 1.00 0.00 C ATOM 407 C LEU A 30 1.977 -7.733 -3.650 1.00 0.00 C ATOM 408 O LEU A 30 1.454 -8.668 -3.043 1.00 0.00 O ATOM 409 CB LEU A 30 2.620 -5.651 -2.421 1.00 0.00 C ATOM 410 CG LEU A 30 2.645 -4.123 -2.385 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.518 -3.631 -1.241 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.139 -3.566 -3.712 1.00 0.00 C ATOM 0 H LEU A 30 0.214 -6.409 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 30 1.597 -5.736 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.426 -6.015 -1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.612 -6.004 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 30 1.629 -3.766 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.524 -2.541 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.121 -4.001 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.535 -3.998 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.150 -2.477 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.147 -3.932 -3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.474 -3.890 -4.513 1.00 0.00 H new ATOM 424 N PRO A 31 2.912 -7.927 -4.592 1.00 0.00 N ATOM 425 CA PRO A 31 3.385 -9.260 -4.975 1.00 0.00 C ATOM 426 C PRO A 31 4.215 -9.918 -3.878 1.00 0.00 C ATOM 427 O PRO A 31 4.735 -11.020 -4.055 1.00 0.00 O ATOM 428 CB PRO A 31 4.249 -8.989 -6.210 1.00 0.00 C ATOM 429 CG PRO A 31 4.700 -7.578 -6.053 1.00 0.00 C ATOM 430 CD PRO A 31 3.579 -6.859 -5.356 1.00 0.00 C ATOM 0 HA PRO A 31 2.560 -9.948 -5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.097 -9.673 -6.258 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.679 -9.123 -7.129 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.619 -7.525 -5.470 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.911 -7.126 -7.022 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.952 -6.070 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.900 -6.389 -6.067 1.00 0.00 H new ATOM 438 N CYS A 32 4.335 -9.236 -2.744 1.00 0.00 N ATOM 439 CA CYS A 32 5.102 -9.753 -1.618 1.00 0.00 C ATOM 440 C CYS A 32 4.184 -10.104 -0.450 1.00 0.00 C ATOM 441 O CYS A 32 4.635 -10.249 0.685 1.00 0.00 O ATOM 442 CB CYS A 32 6.145 -8.728 -1.170 1.00 0.00 C ATOM 443 SG CYS A 32 5.506 -7.027 -1.036 1.00 0.00 S ATOM 0 H CYS A 32 3.910 -8.323 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 32 5.611 -10.660 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.545 -9.032 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.975 -8.738 -1.876 1.00 0.00 H new ATOM 0 HG CYS A 32 5.237 -6.761 0.208 1.00 0.00 H new ATOM 448 N ALA A 33 2.894 -10.240 -0.739 1.00 0.00 N ATOM 449 CA ALA A 33 1.913 -10.576 0.285 1.00 0.00 C ATOM 450 C ALA A 33 1.729 -9.425 1.268 1.00 0.00 C ATOM 451 O ALA A 33 1.688 -9.632 2.481 1.00 0.00 O ATOM 452 CB ALA A 33 2.331 -11.840 1.022 1.00 0.00 C ATOM 0 H ALA A 33 2.504 -10.123 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 33 0.957 -10.755 -0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.589 -12.079 1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.404 -12.666 0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.300 -11.681 1.496 1.00 0.00 H new ATOM 458 N HIS A 34 1.618 -8.211 0.736 1.00 0.00 N ATOM 459 CA HIS A 34 1.438 -7.027 1.568 1.00 0.00 C ATOM 460 C HIS A 34 0.387 -6.097 0.969 1.00 0.00 C ATOM 461 O HIS A 34 0.551 -5.592 -0.141 1.00 0.00 O ATOM 462 CB HIS A 34 2.764 -6.282 1.725 1.00 0.00 C ATOM 463 CG HIS A 34 3.750 -6.991 2.601 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.115 -6.893 2.431 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.562 -7.812 3.661 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.724 -7.624 3.348 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.804 -8.192 4.107 1.00 0.00 N ATOM 0 H HIS A 34 1.650 -8.022 -0.266 1.00 0.00 H new ATOM 0 HA HIS A 34 1.094 -7.352 2.550 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.207 -6.134 0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.569 -5.293 2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.612 -8.112 4.078 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.792 -7.738 3.458 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.986 -8.812 4.896 1.00 0.00 H new ATOM 475 N SER A 35 -0.693 -5.877 1.712 1.00 0.00 N ATOM 476 CA SER A 35 -1.774 -5.013 1.252 1.00 0.00 C ATOM 477 C SER A 35 -1.851 -3.744 2.096 1.00 0.00 C ATOM 478 O SER A 35 -1.377 -3.711 3.232 1.00 0.00 O ATOM 479 CB SER A 35 -3.109 -5.757 1.306 1.00 0.00 C ATOM 480 OG SER A 35 -3.683 -5.682 2.600 1.00 0.00 O ATOM 0 H SER A 35 -0.843 -6.285 2.635 1.00 0.00 H new ATOM 0 HA SER A 35 -1.566 -4.731 0.220 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.796 -5.331 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.958 -6.801 1.032 1.00 0.00 H new ATOM 0 HG SER A 35 -4.197 -6.497 2.777 1.00 0.00 H new ATOM 486 N PHE A 36 -2.451 -2.701 1.532 1.00 0.00 N ATOM 487 CA PHE A 36 -2.591 -1.429 2.232 1.00 0.00 C ATOM 488 C PHE A 36 -3.844 -0.690 1.772 1.00 0.00 C ATOM 489 O PHE A 36 -4.082 -0.534 0.574 1.00 0.00 O ATOM 490 CB PHE A 36 -1.356 -0.557 1.997 1.00 0.00 C ATOM 491 CG PHE A 36 -0.059 -1.302 2.140 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.315 -2.253 1.205 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.784 -1.052 3.211 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.508 -2.940 1.334 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.978 -1.735 3.344 1.00 0.00 C ATOM 496 CZ PHE A 36 2.340 -2.681 2.405 1.00 0.00 C ATOM 0 H PHE A 36 -2.848 -2.711 0.592 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.684 -1.637 3.298 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.410 -0.127 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.368 0.274 2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.332 -2.460 0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.505 -0.315 3.950 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.789 -3.679 0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.628 -1.529 4.182 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.272 -3.217 2.508 1.00 0.00 H new ATOM 506 N CYS A 37 -4.643 -0.238 2.732 1.00 0.00 N ATOM 507 CA CYS A 37 -5.872 0.484 2.429 1.00 0.00 C ATOM 508 C CYS A 37 -5.577 1.942 2.089 1.00 0.00 C ATOM 509 O CYS A 37 -4.475 2.434 2.329 1.00 0.00 O ATOM 510 CB CYS A 37 -6.838 0.410 3.613 1.00 0.00 C ATOM 511 SG CYS A 37 -6.275 1.318 5.089 1.00 0.00 S ATOM 0 H CYS A 37 -4.461 -0.359 3.728 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.335 0.014 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.806 0.805 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.991 -0.636 3.879 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.329 0.536 6.126 1.00 0.00 H new ATOM 516 N GLN A 38 -6.571 2.627 1.531 1.00 0.00 N ATOM 517 CA GLN A 38 -6.417 4.028 1.158 1.00 0.00 C ATOM 518 C GLN A 38 -5.982 4.865 2.356 1.00 0.00 C ATOM 519 O GLN A 38 -5.060 5.675 2.260 1.00 0.00 O ATOM 520 CB GLN A 38 -7.729 4.573 0.589 1.00 0.00 C ATOM 521 CG GLN A 38 -7.539 5.739 -0.367 1.00 0.00 C ATOM 522 CD GLN A 38 -6.391 5.522 -1.333 1.00 0.00 C ATOM 523 OE1 GLN A 38 -6.583 5.017 -2.439 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.188 5.902 -0.918 1.00 0.00 N ATOM 0 H GLN A 38 -7.490 2.235 1.328 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.643 4.092 0.393 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.252 3.770 0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.369 4.890 1.413 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.459 5.895 -0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.359 6.648 0.207 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.075 6.316 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.377 5.779 -1.524 1.00 0.00 H new ATOM 533 N LYS A 39 -6.652 4.665 3.486 1.00 0.00 N ATOM 534 CA LYS A 39 -6.335 5.401 4.705 1.00 0.00 C ATOM 535 C LYS A 39 -4.831 5.416 4.955 1.00 0.00 C ATOM 536 O LYS A 39 -4.199 6.473 4.936 1.00 0.00 O ATOM 537 CB LYS A 39 -7.056 4.778 5.903 1.00 0.00 C ATOM 538 CG LYS A 39 -8.560 4.988 5.884 1.00 0.00 C ATOM 539 CD LYS A 39 -8.925 6.435 6.175 1.00 0.00 C ATOM 540 CE LYS A 39 -9.065 6.684 7.669 1.00 0.00 C ATOM 541 NZ LYS A 39 -9.916 7.872 7.956 1.00 0.00 N ATOM 0 H LYS A 39 -7.418 3.999 3.583 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.675 6.429 4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.847 3.708 5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.650 5.202 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.956 4.701 4.910 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.028 4.338 6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.160 7.094 5.765 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.861 6.683 5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.498 5.804 8.145 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.078 6.830 8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.987 8.008 8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.490 8.717 7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.866 7.722 7.560 1.00 0.00 H new ATOM 555 N CYS A 40 -4.262 4.238 5.188 1.00 0.00 N ATOM 556 CA CYS A 40 -2.832 4.115 5.441 1.00 0.00 C ATOM 557 C CYS A 40 -2.023 4.662 4.268 1.00 0.00 C ATOM 558 O CYS A 40 -1.296 5.646 4.407 1.00 0.00 O ATOM 559 CB CYS A 40 -2.461 2.652 5.692 1.00 0.00 C ATOM 560 SG CYS A 40 -3.369 1.881 7.070 1.00 0.00 S ATOM 0 H CYS A 40 -4.771 3.354 5.207 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.594 4.701 6.329 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.647 2.080 4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.392 2.589 5.895 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.547 1.514 6.662 1.00 0.00 H new ATOM 565 N ILE A 41 -2.156 4.018 3.113 1.00 0.00 N ATOM 566 CA ILE A 41 -1.439 4.440 1.916 1.00 0.00 C ATOM 567 C ILE A 41 -1.356 5.960 1.833 1.00 0.00 C ATOM 568 O ILE A 41 -0.286 6.521 1.595 1.00 0.00 O ATOM 569 CB ILE A 41 -2.112 3.904 0.639 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.100 2.374 0.634 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.412 4.448 -0.597 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.047 1.765 -0.377 1.00 0.00 C ATOM 0 H ILE A 41 -2.754 3.202 2.981 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.433 4.027 1.988 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.149 4.241 0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.088 2.027 0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.362 2.013 1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.899 4.060 -1.491 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.467 5.537 -0.597 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.367 4.138 -0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.985 0.678 -0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.067 2.082 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.772 2.096 -1.378 1.00 0.00 H new ATOM 584 N ASP A 42 -2.490 6.621 2.033 1.00 0.00 N ATOM 585 CA ASP A 42 -2.545 8.078 1.984 1.00 0.00 C ATOM 586 C ASP A 42 -1.728 8.691 3.117 1.00 0.00 C ATOM 587 O ASP A 42 -1.011 9.673 2.919 1.00 0.00 O ATOM 588 CB ASP A 42 -3.995 8.558 2.067 1.00 0.00 C ATOM 589 CG ASP A 42 -4.123 10.054 1.860 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.310 10.618 1.099 1.00 0.00 O ATOM 591 OD2 ASP A 42 -5.035 10.661 2.460 1.00 0.00 O ATOM 0 H ASP A 42 -3.384 6.172 2.231 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.117 8.401 1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.590 8.038 1.316 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.407 8.292 3.040 1.00 0.00 H new ATOM 596 N LYS A 43 -1.841 8.107 4.305 1.00 0.00 N ATOM 597 CA LYS A 43 -1.113 8.594 5.470 1.00 0.00 C ATOM 598 C LYS A 43 0.381 8.690 5.178 1.00 0.00 C ATOM 599 O LYS A 43 1.002 9.729 5.401 1.00 0.00 O ATOM 600 CB LYS A 43 -1.351 7.672 6.668 1.00 0.00 C ATOM 601 CG LYS A 43 -1.175 8.361 8.010 1.00 0.00 C ATOM 602 CD LYS A 43 0.275 8.747 8.253 1.00 0.00 C ATOM 603 CE LYS A 43 0.513 9.134 9.705 1.00 0.00 C ATOM 604 NZ LYS A 43 0.045 10.518 9.993 1.00 0.00 N ATOM 0 H LYS A 43 -2.431 7.295 4.486 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.483 9.591 5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.360 7.265 6.608 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.663 6.829 6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.801 9.253 8.047 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.515 7.700 8.807 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.924 7.913 7.987 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.544 9.581 7.604 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.006 8.432 10.358 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.576 9.055 9.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.225 10.744 10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.558 11.191 9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.975 10.587 9.800 1.00 0.00 H new ATOM 744 N CYS A 51 7.757 -0.902 -1.163 1.00 0.00 N ATOM 745 CA CYS A 51 7.018 -1.501 -0.059 1.00 0.00 C ATOM 746 C CYS A 51 7.644 -1.127 1.282 1.00 0.00 C ATOM 747 O CYS A 51 8.852 -1.251 1.487 1.00 0.00 O ATOM 748 CB CYS A 51 6.979 -3.023 -0.209 1.00 0.00 C ATOM 749 SG CYS A 51 5.827 -3.854 0.931 1.00 0.00 S ATOM 0 HA CYS A 51 5.999 -1.114 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.700 -3.269 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.982 -3.419 -0.048 1.00 0.00 H new ATOM 0 HG CYS A 51 6.144 -5.111 1.028 1.00 0.00 H new ATOM 754 N PRO A 52 6.805 -0.658 2.217 1.00 0.00 N ATOM 755 CA PRO A 52 7.253 -0.257 3.554 1.00 0.00 C ATOM 756 C PRO A 52 7.688 -1.448 4.401 1.00 0.00 C ATOM 757 O PRO A 52 8.780 -1.452 4.969 1.00 0.00 O ATOM 758 CB PRO A 52 6.014 0.406 4.159 1.00 0.00 C ATOM 759 CG PRO A 52 4.865 -0.207 3.436 1.00 0.00 C ATOM 760 CD PRO A 52 5.353 -0.484 2.041 1.00 0.00 C ATOM 0 HA PRO A 52 8.125 0.396 3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.950 0.222 5.231 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.037 1.487 4.022 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.541 -1.125 3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.008 0.467 3.423 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.889 -1.377 1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.126 0.340 1.365 1.00 0.00 H new ATOM 768 N ILE A 53 6.826 -2.457 4.481 1.00 0.00 N ATOM 769 CA ILE A 53 7.123 -3.654 5.258 1.00 0.00 C ATOM 770 C ILE A 53 8.470 -4.248 4.860 1.00 0.00 C ATOM 771 O ILE A 53 9.383 -4.349 5.680 1.00 0.00 O ATOM 772 CB ILE A 53 6.030 -4.725 5.081 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.662 -4.157 5.466 1.00 0.00 C ATOM 774 CG2 ILE A 53 6.353 -5.954 5.917 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.526 -3.855 6.942 1.00 0.00 C ATOM 0 H ILE A 53 5.917 -2.469 4.018 1.00 0.00 H new ATOM 0 HA ILE A 53 7.158 -3.351 6.304 1.00 0.00 H new ATOM 0 HB ILE A 53 5.998 -5.021 4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.484 -3.243 4.899 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.888 -4.868 5.176 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.572 -6.702 5.781 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.310 -6.368 5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.409 -5.674 6.969 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.532 -3.456 7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.671 -4.770 7.516 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.277 -3.121 7.234 1.00 0.00 H new ATOM 787 N CYS A 54 8.588 -4.638 3.595 1.00 0.00 N ATOM 788 CA CYS A 54 9.824 -5.220 3.086 1.00 0.00 C ATOM 789 C CYS A 54 11.008 -4.293 3.342 1.00 0.00 C ATOM 790 O CYS A 54 12.031 -4.711 3.886 1.00 0.00 O ATOM 791 CB CYS A 54 9.699 -5.505 1.588 1.00 0.00 C ATOM 792 SG CYS A 54 8.476 -6.790 1.175 1.00 0.00 S ATOM 0 H CYS A 54 7.842 -4.561 2.903 1.00 0.00 H new ATOM 0 HA CYS A 54 9.999 -6.157 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.428 -4.582 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.673 -5.809 1.204 1.00 0.00 H new ATOM 0 HG CYS A 54 7.635 -6.324 0.300 1.00 0.00 H new ATOM 797 N ARG A 55 10.862 -3.033 2.948 1.00 0.00 N ATOM 798 CA ARG A 55 11.919 -2.046 3.133 1.00 0.00 C ATOM 799 C ARG A 55 12.573 -2.201 4.503 1.00 0.00 C ATOM 800 O ARG A 55 13.796 -2.140 4.630 1.00 0.00 O ATOM 801 CB ARG A 55 11.358 -0.631 2.981 1.00 0.00 C ATOM 802 CG ARG A 55 12.328 0.458 3.411 1.00 0.00 C ATOM 803 CD ARG A 55 11.894 1.823 2.901 1.00 0.00 C ATOM 804 NE ARG A 55 13.025 2.735 2.748 1.00 0.00 N ATOM 805 CZ ARG A 55 12.898 4.053 2.652 1.00 0.00 C ATOM 806 NH1 ARG A 55 11.696 4.612 2.694 1.00 0.00 N ATOM 807 NH2 ARG A 55 13.975 4.817 2.516 1.00 0.00 N ATOM 0 H ARG A 55 10.021 -2.671 2.498 1.00 0.00 H new ATOM 0 HA ARG A 55 12.676 -2.213 2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.081 -0.469 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.445 -0.546 3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.394 0.479 4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 55 13.325 0.228 3.035 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.389 1.708 1.942 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.171 2.255 3.592 1.00 0.00 H new ATOM 0 HE ARG A 55 13.964 2.337 2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.866 4.029 2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.602 5.625 2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.902 4.392 2.485 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.876 5.830 2.442 1.00 0.00 H new