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 32 CYS SG : rot 99:sc= 0.717 USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.763 K(o=0.83,f=-3.4) USER MOD Set 1.3: A 51 CYS SG : rot -133:sc= 0.47 USER MOD Set 1.4: A 54 CYS SG : rot 132:sc= 0.407 USER MOD Set 2.1: A 18 CYS SG : rot 160:sc= -0.756 USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= 0.0943 USER MOD Set 2.3: A 37 CYS SG : rot -130:sc= 0.753 USER MOD Set 2.4: A 40 CYS SG : rot 85:sc= 0.397 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00819 USER MOD Single : A 38 GLN : amide:sc= -3.99! C(o=-4!,f=-4.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0437) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.026 -9.515 0.547 1.00 0.00 N ATOM 206 CA GLU A 16 -8.986 -8.502 0.679 1.00 0.00 C ATOM 207 C GLU A 16 -9.060 -7.821 2.043 1.00 0.00 C ATOM 208 O GLU A 16 -10.132 -7.719 2.639 1.00 0.00 O ATOM 209 CB GLU A 16 -9.115 -7.458 -0.432 1.00 0.00 C ATOM 210 CG GLU A 16 -9.020 -8.043 -1.831 1.00 0.00 C ATOM 211 CD GLU A 16 -9.104 -6.985 -2.913 1.00 0.00 C ATOM 212 OE1 GLU A 16 -8.130 -6.219 -3.070 1.00 0.00 O ATOM 213 OE2 GLU A 16 -10.143 -6.921 -3.602 1.00 0.00 O ATOM 0 HA GLU A 16 -8.019 -8.997 0.591 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.070 -6.944 -0.327 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.334 -6.708 -0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.080 -8.585 -1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.822 -8.767 -1.973 1.00 0.00 H new ATOM 220 N GLU A 17 -7.913 -7.358 2.530 1.00 0.00 N ATOM 221 CA GLU A 17 -7.849 -6.689 3.824 1.00 0.00 C ATOM 222 C GLU A 17 -6.451 -6.131 4.079 1.00 0.00 C ATOM 223 O GLU A 17 -5.448 -6.787 3.798 1.00 0.00 O ATOM 224 CB GLU A 17 -8.236 -7.657 4.944 1.00 0.00 C ATOM 225 CG GLU A 17 -7.340 -8.881 5.027 1.00 0.00 C ATOM 226 CD GLU A 17 -7.846 -10.032 4.179 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.079 -10.165 4.033 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.008 -10.800 3.661 1.00 0.00 O ATOM 0 H GLU A 17 -7.017 -7.434 2.049 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.556 -5.860 3.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.204 -7.128 5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.266 -7.981 4.793 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.334 -8.613 4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.267 -9.204 6.066 1.00 0.00 H new ATOM 235 N CYS A 18 -6.394 -4.915 4.612 1.00 0.00 N ATOM 236 CA CYS A 18 -5.121 -4.267 4.905 1.00 0.00 C ATOM 237 C CYS A 18 -4.231 -5.173 5.751 1.00 0.00 C ATOM 238 O CYS A 18 -4.706 -6.130 6.365 1.00 0.00 O ATOM 239 CB CYS A 18 -5.355 -2.941 5.631 1.00 0.00 C ATOM 240 SG CYS A 18 -3.836 -1.982 5.934 1.00 0.00 S ATOM 0 H CYS A 18 -7.215 -4.358 4.850 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.615 -4.071 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.044 -2.334 5.044 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.841 -3.142 6.585 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.144 -0.737 6.148 1.00 0.00 H new ATOM 245 N CYS A 19 -2.939 -4.865 5.779 1.00 0.00 N ATOM 246 CA CYS A 19 -1.982 -5.651 6.549 1.00 0.00 C ATOM 247 C CYS A 19 -1.492 -4.872 7.765 1.00 0.00 C ATOM 248 O CYS A 19 -1.234 -5.449 8.822 1.00 0.00 O ATOM 249 CB CYS A 19 -0.795 -6.051 5.672 1.00 0.00 C ATOM 250 SG CYS A 19 0.164 -7.441 6.316 1.00 0.00 S ATOM 0 H CYS A 19 -2.530 -4.077 5.277 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.487 -6.552 6.897 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.162 -6.306 4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.136 -5.191 5.558 1.00 0.00 H new ATOM 0 HG CYS A 19 1.144 -7.705 5.504 1.00 0.00 H new ATOM 256 N ILE A 20 -1.364 -3.559 7.607 1.00 0.00 N ATOM 257 CA ILE A 20 -0.904 -2.701 8.691 1.00 0.00 C ATOM 258 C ILE A 20 -1.942 -2.618 9.805 1.00 0.00 C ATOM 259 O ILE A 20 -1.738 -3.147 10.899 1.00 0.00 O ATOM 260 CB ILE A 20 -0.591 -1.278 8.190 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.544 -1.313 7.165 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.230 -0.372 9.357 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.826 0.030 6.529 1.00 0.00 C ATOM 0 H ILE A 20 -1.572 -3.066 6.739 1.00 0.00 H new ATOM 0 HA ILE A 20 0.010 -3.149 9.081 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.481 -0.876 7.706 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.451 -1.673 7.651 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.295 -2.031 6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.012 0.629 8.986 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.066 -0.326 10.054 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.647 -0.769 9.868 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.642 -0.070 5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.067 0.383 6.014 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.107 0.746 7.301 1.00 0.00 H new ATOM 275 N CYS A 21 -3.056 -1.952 9.520 1.00 0.00 N ATOM 276 CA CYS A 21 -4.128 -1.801 10.497 1.00 0.00 C ATOM 277 C CYS A 21 -5.061 -3.008 10.472 1.00 0.00 C ATOM 278 O CYS A 21 -5.460 -3.519 11.518 1.00 0.00 O ATOM 279 CB CYS A 21 -4.922 -0.523 10.219 1.00 0.00 C ATOM 280 SG CYS A 21 -5.964 -0.604 8.728 1.00 0.00 S ATOM 0 H CYS A 21 -3.240 -1.508 8.620 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.677 -1.733 11.487 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.555 -0.307 11.080 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.226 0.310 10.118 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.273 -1.094 7.742 1.00 0.00 H new ATOM 285 N MET A 22 -5.404 -3.459 9.269 1.00 0.00 N ATOM 286 CA MET A 22 -6.289 -4.607 9.108 1.00 0.00 C ATOM 287 C MET A 22 -7.686 -4.295 9.635 1.00 0.00 C ATOM 288 O MET A 22 -8.307 -5.124 10.302 1.00 0.00 O ATOM 289 CB MET A 22 -5.716 -5.825 9.835 1.00 0.00 C ATOM 290 CG MET A 22 -4.295 -6.169 9.419 1.00 0.00 C ATOM 291 SD MET A 22 -3.424 -7.143 10.662 1.00 0.00 S ATOM 292 CE MET A 22 -3.822 -8.806 10.130 1.00 0.00 C ATOM 0 H MET A 22 -5.083 -3.047 8.393 1.00 0.00 H new ATOM 0 HA MET A 22 -6.364 -4.830 8.044 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.736 -5.640 10.909 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.359 -6.685 9.648 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.319 -6.723 8.480 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.742 -5.248 9.232 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.353 -9.525 10.802 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.903 -8.945 10.147 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.452 -8.962 9.117 1.00 0.00 H new ATOM 302 N ASP A 23 -8.173 -3.097 9.334 1.00 0.00 N ATOM 303 CA ASP A 23 -9.497 -2.677 9.777 1.00 0.00 C ATOM 304 C ASP A 23 -10.585 -3.295 8.903 1.00 0.00 C ATOM 305 O ASP A 23 -11.524 -3.911 9.406 1.00 0.00 O ATOM 306 CB ASP A 23 -9.608 -1.152 9.748 1.00 0.00 C ATOM 307 CG ASP A 23 -9.749 -0.608 8.340 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.794 -0.753 7.550 1.00 0.00 O ATOM 309 OD2 ASP A 23 -10.816 -0.037 8.028 1.00 0.00 O ATOM 0 H ASP A 23 -7.671 -2.399 8.785 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.637 -3.025 10.800 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.468 -0.842 10.342 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.724 -0.717 10.215 1.00 0.00 H new ATOM 314 N GLY A 24 -10.451 -3.124 7.591 1.00 0.00 N ATOM 315 CA GLY A 24 -11.429 -3.670 6.669 1.00 0.00 C ATOM 316 C GLY A 24 -10.791 -4.248 5.422 1.00 0.00 C ATOM 317 O GLY A 24 -9.785 -4.953 5.501 1.00 0.00 O ATOM 0 H GLY A 24 -9.683 -2.617 7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.004 -4.447 7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.132 -2.887 6.384 1.00 0.00 H new ATOM 321 N ARG A 25 -11.377 -3.951 4.266 1.00 0.00 N ATOM 322 CA ARG A 25 -10.861 -4.449 2.997 1.00 0.00 C ATOM 323 C ARG A 25 -9.570 -3.731 2.616 1.00 0.00 C ATOM 324 O ARG A 25 -9.215 -2.713 3.211 1.00 0.00 O ATOM 325 CB ARG A 25 -11.903 -4.268 1.892 1.00 0.00 C ATOM 326 CG ARG A 25 -12.047 -2.831 1.420 1.00 0.00 C ATOM 327 CD ARG A 25 -13.112 -2.089 2.212 1.00 0.00 C ATOM 328 NE ARG A 25 -14.360 -2.843 2.291 1.00 0.00 N ATOM 329 CZ ARG A 25 -15.203 -2.977 1.273 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.933 -2.412 0.105 1.00 0.00 N ATOM 331 NH2 ARG A 25 -16.319 -3.679 1.423 1.00 0.00 N ATOM 0 H ARG A 25 -12.210 -3.368 4.183 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.645 -5.511 3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.632 -4.895 1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.869 -4.621 2.254 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.092 -2.316 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.305 -2.819 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.743 -1.892 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.302 -1.122 1.747 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.597 -3.291 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.076 -1.872 -0.014 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.582 -2.517 -0.675 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.530 -4.116 2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.966 -3.782 0.641 1.00 0.00 H new ATOM 345 N ALA A 26 -8.871 -4.268 1.622 1.00 0.00 N ATOM 346 CA ALA A 26 -7.620 -3.678 1.161 1.00 0.00 C ATOM 347 C ALA A 26 -7.815 -2.944 -0.161 1.00 0.00 C ATOM 348 O ALA A 26 -8.509 -3.428 -1.056 1.00 0.00 O ATOM 349 CB ALA A 26 -6.551 -4.752 1.018 1.00 0.00 C ATOM 0 H ALA A 26 -9.150 -5.111 1.120 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.293 -2.952 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.622 -4.297 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.384 -5.230 1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.880 -5.499 0.295 1.00 0.00 H new ATOM 355 N ASP A 27 -7.199 -1.772 -0.278 1.00 0.00 N ATOM 356 CA ASP A 27 -7.304 -0.971 -1.491 1.00 0.00 C ATOM 357 C ASP A 27 -6.462 -1.570 -2.614 1.00 0.00 C ATOM 358 O ASP A 27 -6.820 -1.480 -3.789 1.00 0.00 O ATOM 359 CB ASP A 27 -6.862 0.468 -1.218 1.00 0.00 C ATOM 360 CG ASP A 27 -8.011 1.353 -0.778 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.644 1.037 0.251 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.277 2.363 -1.462 1.00 0.00 O ATOM 0 H ASP A 27 -6.622 -1.356 0.453 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.348 -0.969 -1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.091 0.468 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.412 0.884 -2.119 1.00 0.00 H new ATOM 367 N LEU A 28 -5.342 -2.181 -2.244 1.00 0.00 N ATOM 368 CA LEU A 28 -4.448 -2.795 -3.219 1.00 0.00 C ATOM 369 C LEU A 28 -3.638 -3.920 -2.583 1.00 0.00 C ATOM 370 O LEU A 28 -3.590 -4.047 -1.359 1.00 0.00 O ATOM 371 CB LEU A 28 -3.506 -1.744 -3.810 1.00 0.00 C ATOM 372 CG LEU A 28 -2.578 -1.041 -2.819 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.335 -1.881 -2.564 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.195 0.339 -3.332 1.00 0.00 C ATOM 0 H LEU A 28 -5.031 -2.264 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.058 -3.218 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.893 -2.223 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.108 -0.987 -4.313 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.110 -0.920 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.686 -1.365 -1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.627 -2.847 -2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.800 -2.034 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.534 0.824 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.682 0.242 -4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.094 0.941 -3.462 1.00 0.00 H new ATOM 386 N ILE A 29 -3.001 -4.730 -3.421 1.00 0.00 N ATOM 387 CA ILE A 29 -2.190 -5.842 -2.940 1.00 0.00 C ATOM 388 C ILE A 29 -0.826 -5.863 -3.621 1.00 0.00 C ATOM 389 O ILE A 29 -0.721 -5.661 -4.832 1.00 0.00 O ATOM 390 CB ILE A 29 -2.890 -7.193 -3.177 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.330 -7.144 -2.662 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.118 -8.315 -2.499 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.269 -8.068 -3.405 1.00 0.00 C ATOM 0 H ILE A 29 -3.031 -4.637 -4.436 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.056 -5.694 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.914 -7.390 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.338 -7.405 -1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.701 -6.122 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.625 -9.264 -2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.109 -8.361 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.066 -8.125 -1.427 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.272 -7.981 -2.987 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.291 -7.793 -4.460 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.922 -9.096 -3.305 1.00 0.00 H new ATOM 405 N LEU A 30 0.217 -6.110 -2.837 1.00 0.00 N ATOM 406 CA LEU A 30 1.577 -6.159 -3.364 1.00 0.00 C ATOM 407 C LEU A 30 1.975 -7.590 -3.709 1.00 0.00 C ATOM 408 O LEU A 30 1.436 -8.558 -3.172 1.00 0.00 O ATOM 409 CB LEU A 30 2.560 -5.574 -2.349 1.00 0.00 C ATOM 410 CG LEU A 30 2.602 -4.049 -2.257 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.572 -3.606 -1.173 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.986 -3.443 -3.599 1.00 0.00 C ATOM 0 H LEU A 30 0.148 -6.280 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 30 1.609 -5.563 -4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.313 -5.971 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.560 -5.931 -2.595 1.00 0.00 H new ATOM 0 HG LEU A 30 1.606 -3.693 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.588 -2.517 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.253 -4.009 -0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.571 -3.973 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.011 -2.357 -3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.970 -3.806 -3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.252 -3.731 -4.352 1.00 0.00 H new ATOM 424 N PRO A 31 2.944 -7.730 -4.626 1.00 0.00 N ATOM 425 CA PRO A 31 3.438 -9.040 -5.062 1.00 0.00 C ATOM 426 C PRO A 31 4.232 -9.751 -3.972 1.00 0.00 C ATOM 427 O PRO A 31 4.758 -10.844 -4.185 1.00 0.00 O ATOM 428 CB PRO A 31 4.344 -8.700 -6.248 1.00 0.00 C ATOM 429 CG PRO A 31 4.781 -7.298 -6.002 1.00 0.00 C ATOM 430 CD PRO A 31 3.631 -6.621 -5.309 1.00 0.00 C ATOM 0 HA PRO A 31 2.624 -9.721 -5.311 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.197 -9.377 -6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.808 -8.787 -7.193 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.679 -7.272 -5.384 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.023 -6.795 -6.938 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.976 -5.866 -4.603 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.974 -6.118 -6.019 1.00 0.00 H new ATOM 438 N CYS A 32 4.316 -9.125 -2.803 1.00 0.00 N ATOM 439 CA CYS A 32 5.046 -9.698 -1.678 1.00 0.00 C ATOM 440 C CYS A 32 4.105 -10.000 -0.516 1.00 0.00 C ATOM 441 O CYS A 32 4.525 -10.048 0.640 1.00 0.00 O ATOM 442 CB CYS A 32 6.150 -8.743 -1.220 1.00 0.00 C ATOM 443 SG CYS A 32 5.596 -7.022 -0.990 1.00 0.00 S ATOM 0 H CYS A 32 3.887 -8.220 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 32 5.498 -10.633 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.565 -9.108 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.957 -8.759 -1.953 1.00 0.00 H new ATOM 0 HG CYS A 32 5.363 -6.806 0.271 1.00 0.00 H new ATOM 448 N ALA A 33 2.830 -10.202 -0.831 1.00 0.00 N ATOM 449 CA ALA A 33 1.829 -10.501 0.186 1.00 0.00 C ATOM 450 C ALA A 33 1.700 -9.354 1.183 1.00 0.00 C ATOM 451 O ALA A 33 1.712 -9.568 2.395 1.00 0.00 O ATOM 452 CB ALA A 33 2.181 -11.793 0.908 1.00 0.00 C ATOM 0 H ALA A 33 2.466 -10.164 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 33 0.867 -10.625 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.425 -12.004 1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.216 -12.613 0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.155 -11.689 1.387 1.00 0.00 H new ATOM 458 N HIS A 34 1.575 -8.137 0.664 1.00 0.00 N ATOM 459 CA HIS A 34 1.443 -6.956 1.509 1.00 0.00 C ATOM 460 C HIS A 34 0.401 -5.996 0.944 1.00 0.00 C ATOM 461 O HIS A 34 0.630 -5.347 -0.077 1.00 0.00 O ATOM 462 CB HIS A 34 2.790 -6.244 1.641 1.00 0.00 C ATOM 463 CG HIS A 34 3.774 -6.978 2.499 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.137 -6.922 2.297 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.587 -7.787 3.567 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.745 -7.666 3.203 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.827 -8.202 3.987 1.00 0.00 N ATOM 0 H HIS A 34 1.562 -7.943 -0.337 1.00 0.00 H new ATOM 0 HA HIS A 34 1.114 -7.282 2.496 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.218 -6.107 0.648 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.627 -5.250 2.058 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.639 -8.057 4.008 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.812 -7.811 3.288 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.009 -8.823 4.776 1.00 0.00 H new ATOM 475 N SER A 35 -0.745 -5.913 1.612 1.00 0.00 N ATOM 476 CA SER A 35 -1.825 -5.037 1.173 1.00 0.00 C ATOM 477 C SER A 35 -1.956 -3.831 2.100 1.00 0.00 C ATOM 478 O SER A 35 -1.468 -3.846 3.230 1.00 0.00 O ATOM 479 CB SER A 35 -3.147 -5.805 1.127 1.00 0.00 C ATOM 480 OG SER A 35 -2.938 -7.157 0.757 1.00 0.00 O ATOM 0 H SER A 35 -0.950 -6.442 2.460 1.00 0.00 H new ATOM 0 HA SER A 35 -1.586 -4.680 0.171 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.630 -5.762 2.103 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.823 -5.330 0.416 1.00 0.00 H new ATOM 0 HG SER A 35 -3.798 -7.627 0.736 1.00 0.00 H new ATOM 486 N PHE A 36 -2.619 -2.788 1.612 1.00 0.00 N ATOM 487 CA PHE A 36 -2.815 -1.573 2.394 1.00 0.00 C ATOM 488 C PHE A 36 -4.123 -0.886 2.012 1.00 0.00 C ATOM 489 O PHE A 36 -4.460 -0.778 0.833 1.00 0.00 O ATOM 490 CB PHE A 36 -1.642 -0.613 2.186 1.00 0.00 C ATOM 491 CG PHE A 36 -0.298 -1.270 2.322 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.189 -2.094 1.319 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.477 -1.066 3.451 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.425 -2.700 1.440 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.714 -1.669 3.578 1.00 0.00 C ATOM 496 CZ PHE A 36 2.188 -2.488 2.572 1.00 0.00 C ATOM 0 H PHE A 36 -3.030 -2.760 0.679 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.865 -1.852 3.447 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.720 -0.166 1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.715 0.199 2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.404 -2.264 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.111 -0.428 4.242 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.794 -3.338 0.651 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.309 -1.500 4.463 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.154 -2.962 2.670 1.00 0.00 H new ATOM 506 N CYS A 37 -4.856 -0.422 3.019 1.00 0.00 N ATOM 507 CA CYS A 37 -6.127 0.255 2.791 1.00 0.00 C ATOM 508 C CYS A 37 -5.904 1.690 2.323 1.00 0.00 C ATOM 509 O CYS A 37 -4.801 2.224 2.432 1.00 0.00 O ATOM 510 CB CYS A 37 -6.968 0.249 4.070 1.00 0.00 C ATOM 511 SG CYS A 37 -6.193 1.116 5.472 1.00 0.00 S ATOM 0 H CYS A 37 -4.591 -0.503 4.001 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.662 -0.284 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.933 0.710 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.164 -0.784 4.359 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.230 0.356 6.526 1.00 0.00 H new ATOM 516 N GLN A 38 -6.959 2.307 1.801 1.00 0.00 N ATOM 517 CA GLN A 38 -6.878 3.679 1.315 1.00 0.00 C ATOM 518 C GLN A 38 -6.302 4.602 2.385 1.00 0.00 C ATOM 519 O GLN A 38 -5.465 5.458 2.096 1.00 0.00 O ATOM 520 CB GLN A 38 -8.261 4.175 0.889 1.00 0.00 C ATOM 521 CG GLN A 38 -8.216 5.330 -0.098 1.00 0.00 C ATOM 522 CD GLN A 38 -7.662 4.923 -1.449 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.414 4.630 -2.379 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.339 4.902 -1.565 1.00 0.00 N ATOM 0 H GLN A 38 -7.880 1.879 1.704 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.213 3.693 0.451 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.813 3.348 0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.815 4.486 1.775 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.221 5.731 -0.228 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.604 6.132 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.753 5.152 -0.768 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.909 4.636 -2.451 1.00 0.00 H new ATOM 533 N LYS A 39 -6.755 4.422 3.621 1.00 0.00 N ATOM 534 CA LYS A 39 -6.285 5.237 4.734 1.00 0.00 C ATOM 535 C LYS A 39 -4.766 5.166 4.858 1.00 0.00 C ATOM 536 O LYS A 39 -4.066 6.146 4.600 1.00 0.00 O ATOM 537 CB LYS A 39 -6.935 4.776 6.041 1.00 0.00 C ATOM 538 CG LYS A 39 -8.376 5.230 6.196 1.00 0.00 C ATOM 539 CD LYS A 39 -9.022 4.623 7.430 1.00 0.00 C ATOM 540 CE LYS A 39 -9.417 3.173 7.197 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.767 3.059 6.579 1.00 0.00 N ATOM 0 H LYS A 39 -7.448 3.718 3.877 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.568 6.271 4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.898 3.688 6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.351 5.154 6.880 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.411 6.317 6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.945 4.947 5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.330 4.682 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.904 5.202 7.702 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.680 2.695 6.551 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.405 2.636 8.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.000 2.056 6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.474 3.492 7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.771 3.549 5.662 1.00 0.00 H new ATOM 555 N CYS A 40 -4.263 4.001 5.251 1.00 0.00 N ATOM 556 CA CYS A 40 -2.827 3.801 5.407 1.00 0.00 C ATOM 557 C CYS A 40 -2.068 4.341 4.199 1.00 0.00 C ATOM 558 O CYS A 40 -1.190 5.193 4.335 1.00 0.00 O ATOM 559 CB CYS A 40 -2.515 2.315 5.597 1.00 0.00 C ATOM 560 SG CYS A 40 -3.082 1.634 7.189 1.00 0.00 S ATOM 0 H CYS A 40 -4.829 3.180 5.467 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.503 4.349 6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.978 1.751 4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.438 2.167 5.514 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.327 1.273 7.088 1.00 0.00 H new ATOM 565 N ILE A 41 -2.414 3.839 3.018 1.00 0.00 N ATOM 566 CA ILE A 41 -1.766 4.272 1.785 1.00 0.00 C ATOM 567 C ILE A 41 -1.741 5.793 1.683 1.00 0.00 C ATOM 568 O ILE A 41 -0.686 6.395 1.479 1.00 0.00 O ATOM 569 CB ILE A 41 -2.475 3.697 0.545 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.507 2.168 0.612 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.780 4.162 -0.726 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.520 1.544 -0.322 1.00 0.00 C ATOM 0 H ILE A 41 -3.139 3.133 2.889 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.744 3.895 1.816 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.502 4.063 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.517 1.781 0.372 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.730 1.862 1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.293 3.747 -1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.804 5.251 -0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.744 3.822 -0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.488 0.459 -0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.518 1.902 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.286 1.820 -1.350 1.00 0.00 H new ATOM 584 N ASP A 42 -2.909 6.410 1.826 1.00 0.00 N ATOM 585 CA ASP A 42 -3.021 7.862 1.752 1.00 0.00 C ATOM 586 C ASP A 42 -1.885 8.534 2.517 1.00 0.00 C ATOM 587 O ASP A 42 -1.314 9.524 2.058 1.00 0.00 O ATOM 588 CB ASP A 42 -4.369 8.320 2.311 1.00 0.00 C ATOM 589 CG ASP A 42 -5.444 8.393 1.244 1.00 0.00 C ATOM 590 OD1 ASP A 42 -5.412 7.562 0.313 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.315 9.283 1.339 1.00 0.00 O ATOM 0 H ASP A 42 -3.792 5.927 1.994 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.953 8.154 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.686 7.633 3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.253 9.300 2.773 1.00 0.00 H new ATOM 596 N LYS A 43 -1.563 7.991 3.686 1.00 0.00 N ATOM 597 CA LYS A 43 -0.495 8.537 4.515 1.00 0.00 C ATOM 598 C LYS A 43 0.861 7.980 4.093 1.00 0.00 C ATOM 599 O LYS A 43 1.709 8.709 3.580 1.00 0.00 O ATOM 600 CB LYS A 43 -0.753 8.219 5.989 1.00 0.00 C ATOM 601 CG LYS A 43 -1.581 9.273 6.704 1.00 0.00 C ATOM 602 CD LYS A 43 -1.703 8.975 8.189 1.00 0.00 C ATOM 603 CE LYS A 43 -2.780 7.936 8.462 1.00 0.00 C ATOM 604 NZ LYS A 43 -4.148 8.512 8.344 1.00 0.00 N ATOM 0 H LYS A 43 -2.027 7.173 4.081 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.481 9.619 4.380 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.263 7.258 6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.203 8.111 6.501 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.123 10.252 6.565 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.575 9.320 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.746 8.617 8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.937 9.893 8.728 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.673 7.108 7.761 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.644 7.526 9.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.844 7.834 8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.201 9.396 8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.356 8.710 7.344 1.00 0.00 H new ATOM 744 N CYS A 51 7.271 -0.402 -0.624 1.00 0.00 N ATOM 745 CA CYS A 51 6.739 -1.223 0.457 1.00 0.00 C ATOM 746 C CYS A 51 7.498 -0.969 1.756 1.00 0.00 C ATOM 747 O CYS A 51 8.702 -1.205 1.858 1.00 0.00 O ATOM 748 CB CYS A 51 6.821 -2.706 0.088 1.00 0.00 C ATOM 749 SG CYS A 51 6.028 -3.817 1.293 1.00 0.00 S ATOM 0 HA CYS A 51 5.694 -0.950 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.356 -2.853 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.869 -2.987 -0.014 1.00 0.00 H new ATOM 0 HG CYS A 51 6.820 -4.815 1.550 1.00 0.00 H new ATOM 754 N PRO A 52 6.778 -0.475 2.775 1.00 0.00 N ATOM 755 CA PRO A 52 7.362 -0.179 4.086 1.00 0.00 C ATOM 756 C PRO A 52 7.753 -1.442 4.846 1.00 0.00 C ATOM 757 O PRO A 52 8.865 -1.547 5.363 1.00 0.00 O ATOM 758 CB PRO A 52 6.237 0.558 4.817 1.00 0.00 C ATOM 759 CG PRO A 52 4.985 0.081 4.165 1.00 0.00 C ATOM 760 CD PRO A 52 5.339 -0.169 2.725 1.00 0.00 C ATOM 0 HA PRO A 52 8.283 0.397 4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.241 0.329 5.883 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.345 1.639 4.723 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.619 -0.829 4.641 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.193 0.825 4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.766 -0.998 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.135 0.703 2.104 1.00 0.00 H new ATOM 768 N ILE A 53 6.831 -2.398 4.909 1.00 0.00 N ATOM 769 CA ILE A 53 7.081 -3.654 5.604 1.00 0.00 C ATOM 770 C ILE A 53 8.407 -4.269 5.169 1.00 0.00 C ATOM 771 O ILE A 53 9.238 -4.634 6.001 1.00 0.00 O ATOM 772 CB ILE A 53 5.951 -4.670 5.355 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.613 -4.106 5.839 1.00 0.00 C ATOM 774 CG2 ILE A 53 6.259 -5.987 6.052 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.412 -4.783 5.218 1.00 0.00 C ATOM 0 H ILE A 53 5.905 -2.326 4.487 1.00 0.00 H new ATOM 0 HA ILE A 53 7.122 -3.422 6.668 1.00 0.00 H new ATOM 0 HB ILE A 53 5.880 -4.856 4.283 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.556 -4.206 6.923 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.575 -3.040 5.615 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.451 -6.695 5.866 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.193 -6.394 5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.354 -5.818 7.125 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.499 -4.332 5.607 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.445 -4.660 4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.426 -5.845 5.463 1.00 0.00 H new ATOM 787 N CYS A 54 8.599 -4.380 3.859 1.00 0.00 N ATOM 788 CA CYS A 54 9.825 -4.950 3.311 1.00 0.00 C ATOM 789 C CYS A 54 11.010 -4.019 3.548 1.00 0.00 C ATOM 790 O CYS A 54 12.090 -4.460 3.943 1.00 0.00 O ATOM 791 CB CYS A 54 9.663 -5.216 1.813 1.00 0.00 C ATOM 792 SG CYS A 54 8.534 -6.592 1.421 1.00 0.00 S ATOM 0 H CYS A 54 7.922 -4.083 3.157 1.00 0.00 H new ATOM 0 HA CYS A 54 10.018 -5.893 3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.295 -4.310 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.642 -5.430 1.385 1.00 0.00 H new ATOM 0 HG CYS A 54 7.702 -6.220 0.494 1.00 0.00 H new ATOM 797 N ARG A 55 10.801 -2.729 3.303 1.00 0.00 N ATOM 798 CA ARG A 55 11.852 -1.736 3.489 1.00 0.00 C ATOM 799 C ARG A 55 12.566 -1.943 4.822 1.00 0.00 C ATOM 800 O ARG A 55 13.775 -1.733 4.929 1.00 0.00 O ATOM 801 CB ARG A 55 11.267 -0.325 3.425 1.00 0.00 C ATOM 802 CG ARG A 55 12.313 0.761 3.234 1.00 0.00 C ATOM 803 CD ARG A 55 12.829 1.278 4.568 1.00 0.00 C ATOM 804 NE ARG A 55 13.658 2.469 4.410 1.00 0.00 N ATOM 805 CZ ARG A 55 13.166 3.697 4.289 1.00 0.00 C ATOM 806 NH1 ARG A 55 11.855 3.894 4.310 1.00 0.00 N ATOM 807 NH2 ARG A 55 13.985 4.731 4.149 1.00 0.00 N ATOM 0 H ARG A 55 9.914 -2.348 2.975 1.00 0.00 H new ATOM 0 HA ARG A 55 12.578 -1.857 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.550 -0.275 2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.715 -0.128 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.144 0.368 2.649 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.884 1.585 2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.985 1.508 5.219 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.408 0.496 5.060 1.00 0.00 H new ATOM 0 HE ARG A 55 14.671 2.352 4.391 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.222 3.102 4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.480 4.838 4.217 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.994 4.584 4.134 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.606 5.673 4.056 1.00 0.00 H new