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 151:sc= -0.134 USER MOD Set 1.2: A 21 CYS SG : rot -56:sc= 0.917 USER MOD Set 1.3: A 37 CYS SG : rot -126:sc= 0.381 USER MOD Set 1.4: A 40 CYS SG : rot 84:sc= 0.242 USER MOD Set 2.1: A 19 CYS SG : rot -170:sc= 0 USER MOD Set 2.2: A 32 CYS SG : rot 94:sc= 1.31 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -5.48! C(o=-5.2!,f=-10!) USER MOD Set 2.4: A 51 CYS SG : rot 156:sc= -1.05 USER MOD Set 2.5: A 54 CYS SG : rot 88:sc= 0.00199 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.576 X(o=-0.58,f=-0.2) 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 -10.434 -8.578 0.677 1.00 0.00 N ATOM 206 CA GLU A 16 -9.089 -8.097 0.969 1.00 0.00 C ATOM 207 C GLU A 16 -9.016 -7.502 2.372 1.00 0.00 C ATOM 208 O GLU A 16 -10.042 -7.234 2.997 1.00 0.00 O ATOM 209 CB GLU A 16 -8.662 -7.051 -0.063 1.00 0.00 C ATOM 210 CG GLU A 16 -8.887 -7.488 -1.501 1.00 0.00 C ATOM 211 CD GLU A 16 -8.865 -6.325 -2.475 1.00 0.00 C ATOM 212 OE1 GLU A 16 -7.767 -5.977 -2.956 1.00 0.00 O ATOM 213 OE2 GLU A 16 -9.945 -5.764 -2.754 1.00 0.00 O ATOM 0 HA GLU A 16 -8.408 -8.947 0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.213 -6.128 0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.605 -6.824 0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.118 -8.207 -1.783 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.846 -8.001 -1.575 1.00 0.00 H new ATOM 220 N GLU A 17 -7.797 -7.298 2.860 1.00 0.00 N ATOM 221 CA GLU A 17 -7.590 -6.736 4.189 1.00 0.00 C ATOM 222 C GLU A 17 -6.209 -6.097 4.301 1.00 0.00 C ATOM 223 O GLU A 17 -5.197 -6.718 3.975 1.00 0.00 O ATOM 224 CB GLU A 17 -7.750 -7.821 5.256 1.00 0.00 C ATOM 225 CG GLU A 17 -9.188 -8.272 5.455 1.00 0.00 C ATOM 226 CD GLU A 17 -9.370 -9.105 6.709 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.892 -10.259 6.729 1.00 0.00 O ATOM 228 OE2 GLU A 17 -9.990 -8.604 7.670 1.00 0.00 O ATOM 0 H GLU A 17 -6.938 -7.514 2.355 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.342 -5.964 4.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.143 -8.683 4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.361 -7.447 6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.835 -7.397 5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.506 -8.852 4.589 1.00 0.00 H new ATOM 235 N CYS A 18 -6.175 -4.852 4.765 1.00 0.00 N ATOM 236 CA CYS A 18 -4.920 -4.127 4.920 1.00 0.00 C ATOM 237 C CYS A 18 -3.934 -4.922 5.772 1.00 0.00 C ATOM 238 O CYS A 18 -4.326 -5.820 6.518 1.00 0.00 O ATOM 239 CB CYS A 18 -5.173 -2.759 5.556 1.00 0.00 C ATOM 240 SG CYS A 18 -3.691 -1.706 5.668 1.00 0.00 S ATOM 0 H CYS A 18 -7.003 -4.324 5.040 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.486 -3.986 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.934 -2.236 4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.578 -2.905 6.557 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.042 -0.455 5.616 1.00 0.00 H new ATOM 245 N CYS A 19 -2.655 -4.585 5.654 1.00 0.00 N ATOM 246 CA CYS A 19 -1.612 -5.267 6.412 1.00 0.00 C ATOM 247 C CYS A 19 -1.187 -4.438 7.620 1.00 0.00 C ATOM 248 O CYS A 19 -0.965 -4.974 8.706 1.00 0.00 O ATOM 249 CB CYS A 19 -0.403 -5.547 5.519 1.00 0.00 C ATOM 250 SG CYS A 19 0.535 -7.021 5.985 1.00 0.00 S ATOM 0 H CYS A 19 -2.315 -3.844 5.041 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.017 -6.214 6.769 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.743 -5.657 4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.262 -4.684 5.545 1.00 0.00 H new ATOM 0 HG CYS A 19 1.646 -7.059 5.311 1.00 0.00 H new ATOM 256 N ILE A 20 -1.074 -3.129 7.421 1.00 0.00 N ATOM 257 CA ILE A 20 -0.675 -2.226 8.493 1.00 0.00 C ATOM 258 C ILE A 20 -1.731 -2.175 9.592 1.00 0.00 C ATOM 259 O ILE A 20 -1.475 -2.559 10.733 1.00 0.00 O ATOM 260 CB ILE A 20 -0.429 -0.800 7.967 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.668 -0.809 6.900 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.055 0.131 9.111 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.785 0.496 6.143 1.00 0.00 C ATOM 0 H ILE A 20 -1.253 -2.671 6.528 1.00 0.00 H new ATOM 0 HA ILE A 20 0.255 -2.618 8.904 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.349 -0.433 7.513 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.624 -1.031 7.375 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.469 -1.614 6.192 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.116 1.135 8.722 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.866 0.157 9.839 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.854 -0.231 9.592 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.582 0.417 5.403 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.158 0.710 5.639 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.015 1.302 6.840 1.00 0.00 H new ATOM 275 N CYS A 21 -2.921 -1.701 9.239 1.00 0.00 N ATOM 276 CA CYS A 21 -4.019 -1.601 10.193 1.00 0.00 C ATOM 277 C CYS A 21 -4.825 -2.896 10.232 1.00 0.00 C ATOM 278 O CYS A 21 -5.243 -3.347 11.298 1.00 0.00 O ATOM 279 CB CYS A 21 -4.933 -0.429 9.829 1.00 0.00 C ATOM 280 SG CYS A 21 -5.866 -0.665 8.283 1.00 0.00 S ATOM 0 H CYS A 21 -3.150 -1.380 8.298 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.594 -1.428 11.182 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.638 -0.265 10.644 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.330 0.475 9.742 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.038 -0.898 7.308 1.00 0.00 H new ATOM 285 N MET A 22 -5.040 -3.488 9.062 1.00 0.00 N ATOM 286 CA MET A 22 -5.795 -4.732 8.962 1.00 0.00 C ATOM 287 C MET A 22 -7.127 -4.620 9.698 1.00 0.00 C ATOM 288 O MET A 22 -7.515 -5.523 10.439 1.00 0.00 O ATOM 289 CB MET A 22 -4.981 -5.895 9.532 1.00 0.00 C ATOM 290 CG MET A 22 -5.305 -7.235 8.892 1.00 0.00 C ATOM 291 SD MET A 22 -5.077 -8.619 10.025 1.00 0.00 S ATOM 292 CE MET A 22 -3.298 -8.818 9.963 1.00 0.00 C ATOM 0 H MET A 22 -4.702 -3.127 8.170 1.00 0.00 H new ATOM 0 HA MET A 22 -5.997 -4.921 7.908 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.920 -5.685 9.398 1.00 0.00 H new ATOM 0 HB3 MET A 22 -5.160 -5.961 10.605 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.336 -7.225 8.540 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.671 -7.378 8.017 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.001 -9.640 10.615 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.992 -9.037 8.940 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.817 -7.898 10.296 1.00 0.00 H new ATOM 302 N ASP A 23 -7.821 -3.507 9.489 1.00 0.00 N ATOM 303 CA ASP A 23 -9.110 -3.277 10.132 1.00 0.00 C ATOM 304 C ASP A 23 -10.254 -3.476 9.143 1.00 0.00 C ATOM 305 O ASP A 23 -11.229 -4.165 9.437 1.00 0.00 O ATOM 306 CB ASP A 23 -9.166 -1.866 10.720 1.00 0.00 C ATOM 307 CG ASP A 23 -8.119 -1.643 11.793 1.00 0.00 C ATOM 308 OD1 ASP A 23 -7.679 -2.637 12.408 1.00 0.00 O ATOM 309 OD2 ASP A 23 -7.740 -0.475 12.019 1.00 0.00 O ATOM 0 H ASP A 23 -7.513 -2.750 8.879 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.221 -4.002 10.938 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.025 -1.137 9.922 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.156 -1.690 11.141 1.00 0.00 H new ATOM 314 N GLY A 24 -10.127 -2.866 7.968 1.00 0.00 N ATOM 315 CA GLY A 24 -11.158 -2.988 6.954 1.00 0.00 C ATOM 316 C GLY A 24 -10.734 -3.875 5.800 1.00 0.00 C ATOM 317 O GLY A 24 -10.488 -5.067 5.983 1.00 0.00 O ATOM 0 H GLY A 24 -9.329 -2.290 7.701 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.063 -3.394 7.407 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.409 -1.998 6.574 1.00 0.00 H new ATOM 321 N ARG A 25 -10.650 -3.293 4.609 1.00 0.00 N ATOM 322 CA ARG A 25 -10.257 -4.040 3.420 1.00 0.00 C ATOM 323 C ARG A 25 -9.047 -3.396 2.749 1.00 0.00 C ATOM 324 O ARG A 25 -8.761 -2.218 2.962 1.00 0.00 O ATOM 325 CB ARG A 25 -11.421 -4.116 2.431 1.00 0.00 C ATOM 326 CG ARG A 25 -11.798 -2.772 1.829 1.00 0.00 C ATOM 327 CD ARG A 25 -13.046 -2.879 0.966 1.00 0.00 C ATOM 328 NE ARG A 25 -13.401 -1.600 0.357 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.223 -1.482 -0.680 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.772 -2.561 -1.220 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.497 -0.284 -1.178 1.00 0.00 N ATOM 0 H ARG A 25 -10.849 -2.307 4.441 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.986 -5.049 3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.159 -4.804 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.291 -4.534 2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.967 -2.049 2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.970 -2.396 1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.883 -3.620 0.184 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.878 -3.234 1.574 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.995 -0.750 0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.564 -3.484 -0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.403 -2.468 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.076 0.548 -0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.128 -0.195 -1.974 1.00 0.00 H new ATOM 345 N ALA A 26 -8.340 -4.177 1.939 1.00 0.00 N ATOM 346 CA ALA A 26 -7.163 -3.683 1.236 1.00 0.00 C ATOM 347 C ALA A 26 -7.530 -3.153 -0.146 1.00 0.00 C ATOM 348 O ALA A 26 -8.228 -3.819 -0.911 1.00 0.00 O ATOM 349 CB ALA A 26 -6.117 -4.782 1.121 1.00 0.00 C ATOM 0 H ALA A 26 -8.562 -5.155 1.753 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.746 -2.858 1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.243 -4.399 0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.824 -5.111 2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.534 -5.624 0.569 1.00 0.00 H new ATOM 355 N ASP A 27 -7.058 -1.952 -0.458 1.00 0.00 N ATOM 356 CA ASP A 27 -7.336 -1.332 -1.749 1.00 0.00 C ATOM 357 C ASP A 27 -6.452 -1.928 -2.840 1.00 0.00 C ATOM 358 O ASP A 27 -6.898 -2.140 -3.968 1.00 0.00 O ATOM 359 CB ASP A 27 -7.121 0.180 -1.670 1.00 0.00 C ATOM 360 CG ASP A 27 -7.192 0.846 -3.029 1.00 0.00 C ATOM 361 OD1 ASP A 27 -6.293 0.598 -3.859 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.147 1.617 -3.264 1.00 0.00 O ATOM 0 H ASP A 27 -6.481 -1.387 0.165 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.378 -1.530 -2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.874 0.617 -1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.149 0.383 -1.219 1.00 0.00 H new ATOM 367 N LEU A 28 -5.197 -2.196 -2.497 1.00 0.00 N ATOM 368 CA LEU A 28 -4.249 -2.766 -3.447 1.00 0.00 C ATOM 369 C LEU A 28 -3.474 -3.919 -2.817 1.00 0.00 C ATOM 370 O LEU A 28 -3.384 -4.024 -1.594 1.00 0.00 O ATOM 371 CB LEU A 28 -3.278 -1.691 -3.937 1.00 0.00 C ATOM 372 CG LEU A 28 -2.423 -1.018 -2.862 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.199 -1.863 -2.547 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.011 0.378 -3.304 1.00 0.00 C ATOM 0 H LEU A 28 -4.812 -2.028 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.812 -3.152 -4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.612 -2.140 -4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.851 -0.920 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.020 -0.928 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.603 -1.368 -1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.516 -2.841 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.600 -1.986 -3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.403 0.841 -2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.433 0.312 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.901 0.982 -3.477 1.00 0.00 H new ATOM 386 N ILE A 29 -2.914 -4.780 -3.661 1.00 0.00 N ATOM 387 CA ILE A 29 -2.144 -5.923 -3.187 1.00 0.00 C ATOM 388 C ILE A 29 -0.769 -5.970 -3.845 1.00 0.00 C ATOM 389 O ILE A 29 -0.639 -5.761 -5.052 1.00 0.00 O ATOM 390 CB ILE A 29 -2.878 -7.249 -3.461 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.307 -7.188 -2.917 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.119 -8.412 -2.840 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.241 -8.188 -3.562 1.00 0.00 C ATOM 0 H ILE A 29 -2.979 -4.707 -4.676 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.025 -5.799 -2.111 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.926 -7.405 -4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.286 -7.364 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.702 -6.184 -3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.650 -9.342 -3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.119 -8.464 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.044 -8.264 -1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.236 -8.089 -3.128 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.292 -7.999 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.869 -9.198 -3.389 1.00 0.00 H new ATOM 405 N LEU A 30 0.254 -6.247 -3.044 1.00 0.00 N ATOM 406 CA LEU A 30 1.621 -6.325 -3.548 1.00 0.00 C ATOM 407 C LEU A 30 2.000 -7.766 -3.875 1.00 0.00 C ATOM 408 O LEU A 30 1.435 -8.719 -3.339 1.00 0.00 O ATOM 409 CB LEU A 30 2.598 -5.748 -2.522 1.00 0.00 C ATOM 410 CG LEU A 30 2.600 -4.226 -2.379 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.483 -3.800 -1.217 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.064 -3.570 -3.672 1.00 0.00 C ATOM 0 H LEU A 30 0.163 -6.421 -2.043 1.00 0.00 H new ATOM 0 HA LEU A 30 1.678 -5.738 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.371 -6.184 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.605 -6.069 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 30 1.581 -3.898 -2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.472 -2.713 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.107 -4.241 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.504 -4.140 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.059 -2.487 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.074 -3.905 -3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.391 -3.848 -4.483 1.00 0.00 H new ATOM 424 N PRO A 31 2.982 -7.930 -4.774 1.00 0.00 N ATOM 425 CA PRO A 31 3.461 -9.252 -5.190 1.00 0.00 C ATOM 426 C PRO A 31 4.223 -9.968 -4.080 1.00 0.00 C ATOM 427 O PRO A 31 4.713 -11.082 -4.268 1.00 0.00 O ATOM 428 CB PRO A 31 4.393 -8.938 -6.363 1.00 0.00 C ATOM 429 CG PRO A 31 4.851 -7.541 -6.120 1.00 0.00 C ATOM 430 CD PRO A 31 3.700 -6.839 -5.453 1.00 0.00 C ATOM 0 HA PRO A 31 2.640 -9.921 -5.448 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.234 -9.630 -6.396 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.872 -9.024 -7.317 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.738 -7.526 -5.486 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.119 -7.050 -7.055 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.045 -6.084 -4.746 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.065 -6.330 -6.178 1.00 0.00 H new ATOM 438 N CYS A 32 4.321 -9.321 -2.923 1.00 0.00 N ATOM 439 CA CYS A 32 5.024 -9.896 -1.783 1.00 0.00 C ATOM 440 C CYS A 32 4.060 -10.169 -0.631 1.00 0.00 C ATOM 441 O CYS A 32 4.460 -10.199 0.532 1.00 0.00 O ATOM 442 CB CYS A 32 6.138 -8.956 -1.317 1.00 0.00 C ATOM 443 SG CYS A 32 5.599 -7.235 -1.057 1.00 0.00 S ATOM 0 H CYS A 32 3.922 -8.398 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 32 5.464 -10.842 -2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.556 -9.339 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.940 -8.967 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 32 5.282 -7.064 0.192 1.00 0.00 H new ATOM 448 N ALA A 33 2.789 -10.369 -0.965 1.00 0.00 N ATOM 449 CA ALA A 33 1.769 -10.642 0.039 1.00 0.00 C ATOM 450 C ALA A 33 1.645 -9.484 1.024 1.00 0.00 C ATOM 451 O ALA A 33 1.684 -9.682 2.239 1.00 0.00 O ATOM 452 CB ALA A 33 2.089 -11.933 0.778 1.00 0.00 C ATOM 0 H ALA A 33 2.442 -10.347 -1.924 1.00 0.00 H new ATOM 0 HA ALA A 33 0.813 -10.755 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.319 -12.125 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.121 -12.760 0.069 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.057 -11.840 1.270 1.00 0.00 H new ATOM 458 N HIS A 34 1.495 -8.275 0.493 1.00 0.00 N ATOM 459 CA HIS A 34 1.364 -7.085 1.326 1.00 0.00 C ATOM 460 C HIS A 34 0.350 -6.113 0.730 1.00 0.00 C ATOM 461 O HIS A 34 0.602 -5.493 -0.303 1.00 0.00 O ATOM 462 CB HIS A 34 2.719 -6.394 1.480 1.00 0.00 C ATOM 463 CG HIS A 34 3.668 -7.129 2.377 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.037 -7.082 2.223 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.437 -7.930 3.443 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.608 -7.825 3.155 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.658 -8.350 3.909 1.00 0.00 N ATOM 0 H HIS A 34 1.461 -8.093 -0.510 1.00 0.00 H new ATOM 0 HA HIS A 34 1.009 -7.397 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.175 -6.282 0.496 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.563 -5.390 1.875 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.472 -8.190 3.851 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.670 -7.977 3.279 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.808 -8.967 4.707 1.00 0.00 H new ATOM 475 N SER A 35 -0.798 -5.987 1.388 1.00 0.00 N ATOM 476 CA SER A 35 -1.853 -5.095 0.921 1.00 0.00 C ATOM 477 C SER A 35 -1.978 -3.878 1.833 1.00 0.00 C ATOM 478 O SER A 35 -1.516 -3.892 2.974 1.00 0.00 O ATOM 479 CB SER A 35 -3.188 -5.839 0.858 1.00 0.00 C ATOM 480 OG SER A 35 -2.996 -7.207 0.543 1.00 0.00 O ATOM 0 H SER A 35 -1.021 -6.491 2.246 1.00 0.00 H new ATOM 0 HA SER A 35 -1.589 -4.752 -0.079 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.702 -5.752 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.830 -5.377 0.108 1.00 0.00 H new ATOM 0 HG SER A 35 -3.864 -7.660 0.511 1.00 0.00 H new ATOM 486 N PHE A 36 -2.608 -2.825 1.321 1.00 0.00 N ATOM 487 CA PHE A 36 -2.794 -1.599 2.088 1.00 0.00 C ATOM 488 C PHE A 36 -4.111 -0.922 1.719 1.00 0.00 C ATOM 489 O PHE A 36 -4.492 -0.875 0.549 1.00 0.00 O ATOM 490 CB PHE A 36 -1.628 -0.638 1.845 1.00 0.00 C ATOM 491 CG PHE A 36 -0.280 -1.270 2.044 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.162 -2.273 1.197 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.545 -0.860 3.079 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.402 -2.856 1.377 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.787 -1.439 3.264 1.00 0.00 C ATOM 496 CZ PHE A 36 2.215 -2.439 2.413 1.00 0.00 C ATOM 0 H PHE A 36 -2.998 -2.797 0.379 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.824 -1.862 3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.692 -0.251 0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.724 0.214 2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.470 -2.603 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.214 -0.080 3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.735 -3.636 0.709 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.422 -1.110 4.073 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.184 -2.894 2.557 1.00 0.00 H new ATOM 506 N CYS A 37 -4.803 -0.399 2.726 1.00 0.00 N ATOM 507 CA CYS A 37 -6.077 0.275 2.510 1.00 0.00 C ATOM 508 C CYS A 37 -5.861 1.732 2.110 1.00 0.00 C ATOM 509 O CYS A 37 -4.760 2.265 2.243 1.00 0.00 O ATOM 510 CB CYS A 37 -6.936 0.203 3.774 1.00 0.00 C ATOM 511 SG CYS A 37 -6.269 1.148 5.181 1.00 0.00 S ATOM 0 H CYS A 37 -4.502 -0.429 3.700 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.596 -0.233 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.935 0.572 3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.043 -0.841 4.069 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.161 0.368 6.215 1.00 0.00 H new ATOM 516 N GLN A 38 -6.920 2.369 1.621 1.00 0.00 N ATOM 517 CA GLN A 38 -6.847 3.763 1.202 1.00 0.00 C ATOM 518 C GLN A 38 -6.407 4.656 2.357 1.00 0.00 C ATOM 519 O GLN A 38 -5.551 5.526 2.193 1.00 0.00 O ATOM 520 CB GLN A 38 -8.202 4.230 0.668 1.00 0.00 C ATOM 521 CG GLN A 38 -8.162 5.609 0.030 1.00 0.00 C ATOM 522 CD GLN A 38 -7.133 5.710 -1.079 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.415 5.390 -2.234 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.932 6.156 -0.732 1.00 0.00 N ATOM 0 H GLN A 38 -7.839 1.941 1.505 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.106 3.838 0.406 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.562 3.509 -0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.922 4.238 1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.147 5.848 -0.371 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.940 6.353 0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.743 6.410 0.238 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.198 6.245 -1.435 1.00 0.00 H new ATOM 533 N LYS A 39 -6.999 4.437 3.527 1.00 0.00 N ATOM 534 CA LYS A 39 -6.668 5.220 4.711 1.00 0.00 C ATOM 535 C LYS A 39 -5.157 5.317 4.896 1.00 0.00 C ATOM 536 O LYS A 39 -4.585 6.406 4.853 1.00 0.00 O ATOM 537 CB LYS A 39 -7.306 4.597 5.954 1.00 0.00 C ATOM 538 CG LYS A 39 -8.774 4.947 6.126 1.00 0.00 C ATOM 539 CD LYS A 39 -9.671 3.970 5.384 1.00 0.00 C ATOM 540 CE LYS A 39 -11.142 4.281 5.611 1.00 0.00 C ATOM 541 NZ LYS A 39 -11.645 5.310 4.660 1.00 0.00 N ATOM 0 H LYS A 39 -7.711 3.723 3.680 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.064 6.226 4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.204 3.513 5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.757 4.925 6.837 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.028 4.943 7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.953 5.958 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.450 4.010 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.457 2.954 5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.727 3.368 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.286 4.630 6.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.651 5.494 4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.104 6.190 4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.532 4.966 3.685 1.00 0.00 H new ATOM 555 N CYS A 40 -4.516 4.170 5.099 1.00 0.00 N ATOM 556 CA CYS A 40 -3.072 4.125 5.289 1.00 0.00 C ATOM 557 C CYS A 40 -2.345 4.712 4.082 1.00 0.00 C ATOM 558 O CYS A 40 -1.665 5.733 4.190 1.00 0.00 O ATOM 559 CB CYS A 40 -2.612 2.685 5.523 1.00 0.00 C ATOM 560 SG CYS A 40 -3.221 1.953 7.077 1.00 0.00 S ATOM 0 H CYS A 40 -4.975 3.260 5.136 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.828 4.725 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.945 2.068 4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.522 2.659 5.524 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.416 1.475 6.893 1.00 0.00 H new ATOM 565 N ILE A 41 -2.495 4.060 2.934 1.00 0.00 N ATOM 566 CA ILE A 41 -1.855 4.518 1.707 1.00 0.00 C ATOM 567 C ILE A 41 -1.929 6.036 1.582 1.00 0.00 C ATOM 568 O ILE A 41 -1.001 6.674 1.086 1.00 0.00 O ATOM 569 CB ILE A 41 -2.501 3.880 0.463 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.372 2.356 0.520 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.860 4.424 -0.805 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.232 1.639 -0.497 1.00 0.00 C ATOM 0 H ILE A 41 -3.054 3.213 2.828 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.811 4.211 1.762 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.560 4.136 0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.329 2.081 0.360 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.643 2.014 1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.327 3.963 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.998 5.504 -0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.794 4.194 -0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.090 0.563 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.280 1.884 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.946 1.953 -1.501 1.00 0.00 H new ATOM 584 N ASP A 42 -3.039 6.608 2.036 1.00 0.00 N ATOM 585 CA ASP A 42 -3.233 8.052 1.978 1.00 0.00 C ATOM 586 C ASP A 42 -2.442 8.752 3.078 1.00 0.00 C ATOM 587 O ASP A 42 -1.681 9.684 2.815 1.00 0.00 O ATOM 588 CB ASP A 42 -4.719 8.393 2.106 1.00 0.00 C ATOM 589 CG ASP A 42 -4.970 9.889 2.127 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.414 10.595 1.261 1.00 0.00 O ATOM 591 OD2 ASP A 42 -5.721 10.352 3.011 1.00 0.00 O ATOM 0 H ASP A 42 -3.818 6.094 2.448 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.868 8.404 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.264 7.948 1.274 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.114 7.948 3.020 1.00 0.00 H new ATOM 596 N LYS A 43 -2.626 8.297 4.313 1.00 0.00 N ATOM 597 CA LYS A 43 -1.929 8.879 5.455 1.00 0.00 C ATOM 598 C LYS A 43 -0.481 9.202 5.101 1.00 0.00 C ATOM 599 O LYS A 43 -0.062 10.358 5.160 1.00 0.00 O ATOM 600 CB LYS A 43 -1.972 7.920 6.647 1.00 0.00 C ATOM 601 CG LYS A 43 -1.157 8.393 7.838 1.00 0.00 C ATOM 602 CD LYS A 43 -1.671 7.797 9.137 1.00 0.00 C ATOM 603 CE LYS A 43 -2.966 8.461 9.581 1.00 0.00 C ATOM 604 NZ LYS A 43 -3.598 7.738 10.719 1.00 0.00 N ATOM 0 H LYS A 43 -3.252 7.527 4.549 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.435 9.806 5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.008 7.785 6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.605 6.944 6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.112 8.116 7.698 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.194 9.481 7.896 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.835 6.727 9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.916 7.912 9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.764 9.492 9.873 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.662 8.497 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.477 8.221 10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.814 6.762 10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.945 7.725 11.528 1.00 0.00 H new ATOM 744 N CYS A 51 7.501 -0.764 -0.897 1.00 0.00 N ATOM 745 CA CYS A 51 6.855 -1.552 0.145 1.00 0.00 C ATOM 746 C CYS A 51 7.502 -1.292 1.503 1.00 0.00 C ATOM 747 O CYS A 51 8.684 -1.562 1.717 1.00 0.00 O ATOM 748 CB CYS A 51 6.929 -3.042 -0.191 1.00 0.00 C ATOM 749 SG CYS A 51 5.905 -4.099 0.882 1.00 0.00 S ATOM 0 HA CYS A 51 5.809 -1.251 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.619 -3.186 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.967 -3.368 -0.120 1.00 0.00 H new ATOM 0 HG CYS A 51 5.612 -5.199 0.255 1.00 0.00 H new ATOM 754 N PRO A 52 6.709 -0.757 2.443 1.00 0.00 N ATOM 755 CA PRO A 52 7.182 -0.450 3.796 1.00 0.00 C ATOM 756 C PRO A 52 7.464 -1.708 4.611 1.00 0.00 C ATOM 757 O PRO A 52 8.526 -1.839 5.221 1.00 0.00 O ATOM 758 CB PRO A 52 6.020 0.334 4.409 1.00 0.00 C ATOM 759 CG PRO A 52 4.817 -0.120 3.656 1.00 0.00 C ATOM 760 CD PRO A 52 5.290 -0.410 2.258 1.00 0.00 C ATOM 0 HA PRO A 52 8.124 0.098 3.783 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.921 0.127 5.475 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.169 1.409 4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.382 -1.009 4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.044 0.648 3.655 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.731 -1.230 1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.170 0.455 1.606 1.00 0.00 H new ATOM 768 N ILE A 53 6.508 -2.631 4.616 1.00 0.00 N ATOM 769 CA ILE A 53 6.656 -3.879 5.355 1.00 0.00 C ATOM 770 C ILE A 53 8.045 -4.474 5.156 1.00 0.00 C ATOM 771 O ILE A 53 8.849 -4.528 6.088 1.00 0.00 O ATOM 772 CB ILE A 53 5.599 -4.914 4.927 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.191 -4.362 5.153 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.793 -6.215 5.691 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.814 -4.245 6.613 1.00 0.00 C ATOM 0 H ILE A 53 5.623 -2.538 4.117 1.00 0.00 H new ATOM 0 HA ILE A 53 6.514 -3.641 6.409 1.00 0.00 H new ATOM 0 HB ILE A 53 5.722 -5.118 3.863 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.116 -3.379 4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.471 -5.009 4.651 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.039 -6.937 5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.786 -6.614 5.483 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.694 -6.027 6.760 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.803 -3.847 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.856 -5.229 7.080 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.511 -3.575 7.116 1.00 0.00 H new ATOM 787 N CYS A 54 8.323 -4.919 3.935 1.00 0.00 N ATOM 788 CA CYS A 54 9.616 -5.510 3.612 1.00 0.00 C ATOM 789 C CYS A 54 10.757 -4.637 4.126 1.00 0.00 C ATOM 790 O CYS A 54 11.744 -5.140 4.663 1.00 0.00 O ATOM 791 CB CYS A 54 9.748 -5.704 2.100 1.00 0.00 C ATOM 792 SG CYS A 54 8.607 -6.942 1.407 1.00 0.00 S ATOM 0 H CYS A 54 7.670 -4.881 3.153 1.00 0.00 H new ATOM 0 HA CYS A 54 9.676 -6.481 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.574 -4.748 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.772 -6.000 1.870 1.00 0.00 H new ATOM 0 HG CYS A 54 7.482 -6.369 1.096 1.00 0.00 H new ATOM 797 N ARG A 55 10.613 -3.326 3.957 1.00 0.00 N ATOM 798 CA ARG A 55 11.632 -2.383 4.403 1.00 0.00 C ATOM 799 C ARG A 55 11.886 -2.524 5.900 1.00 0.00 C ATOM 800 O ARG A 55 13.033 -2.535 6.348 1.00 0.00 O ATOM 801 CB ARG A 55 11.205 -0.949 4.080 1.00 0.00 C ATOM 802 CG ARG A 55 12.327 0.066 4.222 1.00 0.00 C ATOM 803 CD ARG A 55 12.473 0.538 5.660 1.00 0.00 C ATOM 804 NE ARG A 55 13.609 1.440 5.828 1.00 0.00 N ATOM 805 CZ ARG A 55 14.275 1.579 6.968 1.00 0.00 C ATOM 806 NH1 ARG A 55 13.922 0.877 8.036 1.00 0.00 N ATOM 807 NH2 ARG A 55 15.298 2.421 7.042 1.00 0.00 N ATOM 0 H ARG A 55 9.802 -2.894 3.515 1.00 0.00 H new ATOM 0 HA ARG A 55 12.557 -2.609 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.821 -0.914 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.384 -0.666 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.265 -0.377 3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.129 0.921 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.559 1.045 5.970 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.596 -0.325 6.314 1.00 0.00 H new ATOM 0 HE ARG A 55 13.907 1.994 5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.137 0.228 7.983 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.436 0.986 8.910 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.573 2.962 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.809 2.527 7.918 1.00 0.00 H new