USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 CYS SG : rot 180:sc= 0.155 USER MOD Set 1.2: A 35 SER OG : rot -162:sc= 0.163 USER MOD Set 2.1: A 32 CYS SG : rot 102:sc= 0.233 USER MOD Set 2.2: A 34 HIS : no HD1:sc= 0.473 K(o=1,f=-3.5) USER MOD Set 2.3: A 51 CYS SG : rot 70:sc= 0.162 USER MOD Set 2.4: A 54 CYS SG : rot 86:sc= 0.169 USER MOD Set 3.1: A 18 CYS SG : rot 163:sc= -0.0205 USER MOD Set 3.2: A 21 CYS SG : rot -44:sc= 1.01 USER MOD Set 3.3: A 37 CYS SG : rot -132:sc= 1.19 USER MOD Set 3.4: A 40 CYS SG : rot 86:sc= 0.0175 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0645 (180deg=-0.386) USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= -0.0511 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.577 -9.368 0.353 1.00 0.00 N ATOM 206 CA GLU A 16 -8.386 -9.185 1.175 1.00 0.00 C ATOM 207 C GLU A 16 -8.602 -8.084 2.208 1.00 0.00 C ATOM 208 O GLU A 16 -9.644 -7.430 2.225 1.00 0.00 O ATOM 209 CB GLU A 16 -7.180 -8.846 0.296 1.00 0.00 C ATOM 210 CG GLU A 16 -6.546 -10.060 -0.362 1.00 0.00 C ATOM 211 CD GLU A 16 -5.518 -10.735 0.525 1.00 0.00 C ATOM 212 OE1 GLU A 16 -5.802 -10.917 1.728 1.00 0.00 O ATOM 213 OE2 GLU A 16 -4.431 -11.080 0.018 1.00 0.00 O ATOM 0 HA GLU A 16 -8.192 -10.120 1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.491 -8.145 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.430 -8.339 0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.325 -10.777 -0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.072 -9.756 -1.295 1.00 0.00 H new ATOM 220 N GLU A 17 -7.608 -7.885 3.069 1.00 0.00 N ATOM 221 CA GLU A 17 -7.690 -6.865 4.107 1.00 0.00 C ATOM 222 C GLU A 17 -6.317 -6.258 4.383 1.00 0.00 C ATOM 223 O GLU A 17 -5.308 -6.963 4.410 1.00 0.00 O ATOM 224 CB GLU A 17 -8.265 -7.459 5.394 1.00 0.00 C ATOM 225 CG GLU A 17 -9.616 -8.128 5.205 1.00 0.00 C ATOM 226 CD GLU A 17 -9.511 -9.465 4.498 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.687 -10.299 4.927 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.253 -9.677 3.516 1.00 0.00 O ATOM 0 H GLU A 17 -6.738 -8.417 3.068 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.353 -6.076 3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.561 -8.188 5.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.362 -6.668 6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.085 -8.272 6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.267 -7.468 4.632 1.00 0.00 H new ATOM 235 N CYS A 18 -6.287 -4.945 4.586 1.00 0.00 N ATOM 236 CA CYS A 18 -5.040 -4.241 4.859 1.00 0.00 C ATOM 237 C CYS A 18 -4.176 -5.026 5.842 1.00 0.00 C ATOM 238 O CYS A 18 -4.675 -5.876 6.581 1.00 0.00 O ATOM 239 CB CYS A 18 -5.329 -2.846 5.418 1.00 0.00 C ATOM 240 SG CYS A 18 -3.836 -1.870 5.788 1.00 0.00 S ATOM 0 H CYS A 18 -7.113 -4.347 4.567 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.494 -4.143 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.940 -2.298 4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.920 -2.946 6.329 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.156 -0.615 5.906 1.00 0.00 H new ATOM 245 N CYS A 19 -2.880 -4.735 5.846 1.00 0.00 N ATOM 246 CA CYS A 19 -1.947 -5.413 6.738 1.00 0.00 C ATOM 247 C CYS A 19 -1.586 -4.525 7.925 1.00 0.00 C ATOM 248 O CYS A 19 -1.512 -4.992 9.062 1.00 0.00 O ATOM 249 CB CYS A 19 -0.680 -5.809 5.978 1.00 0.00 C ATOM 250 SG CYS A 19 -0.893 -7.228 4.877 1.00 0.00 S ATOM 0 H CYS A 19 -2.452 -4.034 5.241 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.432 -6.313 7.116 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.339 -4.956 5.392 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.107 -6.036 6.698 1.00 0.00 H new ATOM 0 HG CYS A 19 0.232 -7.485 4.278 1.00 0.00 H new ATOM 256 N ILE A 20 -1.361 -3.245 7.652 1.00 0.00 N ATOM 257 CA ILE A 20 -1.007 -2.292 8.697 1.00 0.00 C ATOM 258 C ILE A 20 -2.097 -2.213 9.760 1.00 0.00 C ATOM 259 O ILE A 20 -1.901 -2.638 10.899 1.00 0.00 O ATOM 260 CB ILE A 20 -0.766 -0.885 8.118 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.439 -0.897 7.176 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.558 0.120 9.241 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.648 0.411 6.446 1.00 0.00 C ATOM 0 H ILE A 20 -1.417 -2.843 6.716 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.084 -2.651 9.152 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.646 -0.587 7.548 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.336 -1.131 7.749 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.311 -1.695 6.445 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.389 1.110 8.817 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.443 0.144 9.876 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.307 -0.173 9.836 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.519 0.330 5.796 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.233 0.637 5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.808 1.210 7.170 1.00 0.00 H new ATOM 275 N CYS A 21 -3.247 -1.666 9.381 1.00 0.00 N ATOM 276 CA CYS A 21 -4.371 -1.532 10.300 1.00 0.00 C ATOM 277 C CYS A 21 -5.255 -2.775 10.264 1.00 0.00 C ATOM 278 O CYS A 21 -5.835 -3.166 11.276 1.00 0.00 O ATOM 279 CB CYS A 21 -5.198 -0.294 9.949 1.00 0.00 C ATOM 280 SG CYS A 21 -6.083 -0.416 8.362 1.00 0.00 S ATOM 0 H CYS A 21 -3.425 -1.308 8.443 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.972 -1.421 11.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.922 -0.117 10.744 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.539 0.574 9.919 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.293 -0.924 7.463 1.00 0.00 H new ATOM 285 N MET A 22 -5.352 -3.391 9.090 1.00 0.00 N ATOM 286 CA MET A 22 -6.164 -4.591 8.923 1.00 0.00 C ATOM 287 C MET A 22 -7.478 -4.469 9.688 1.00 0.00 C ATOM 288 O MET A 22 -7.949 -5.436 10.289 1.00 0.00 O ATOM 289 CB MET A 22 -5.395 -5.824 9.400 1.00 0.00 C ATOM 290 CG MET A 22 -4.944 -5.737 10.849 1.00 0.00 C ATOM 291 SD MET A 22 -4.026 -7.195 11.381 1.00 0.00 S ATOM 292 CE MET A 22 -3.220 -6.569 12.852 1.00 0.00 C ATOM 0 H MET A 22 -4.879 -3.080 8.242 1.00 0.00 H new ATOM 0 HA MET A 22 -6.390 -4.701 7.862 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.025 -6.705 9.277 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.521 -5.965 8.764 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.320 -4.853 10.979 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.816 -5.608 11.490 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.612 -7.357 13.297 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.583 -5.726 12.587 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.974 -6.243 13.569 1.00 0.00 H new ATOM 302 N ASP A 23 -8.064 -3.278 9.663 1.00 0.00 N ATOM 303 CA ASP A 23 -9.324 -3.030 10.354 1.00 0.00 C ATOM 304 C ASP A 23 -10.511 -3.290 9.430 1.00 0.00 C ATOM 305 O ASP A 23 -11.500 -3.902 9.830 1.00 0.00 O ATOM 306 CB ASP A 23 -9.372 -1.593 10.874 1.00 0.00 C ATOM 307 CG ASP A 23 -8.799 -1.464 12.272 1.00 0.00 C ATOM 308 OD1 ASP A 23 -7.557 -1.454 12.406 1.00 0.00 O ATOM 309 OD2 ASP A 23 -9.592 -1.372 13.232 1.00 0.00 O ATOM 0 H ASP A 23 -7.687 -2.468 9.171 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.387 -3.716 11.199 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.817 -0.945 10.196 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.405 -1.244 10.874 1.00 0.00 H new ATOM 314 N GLY A 24 -10.404 -2.818 8.191 1.00 0.00 N ATOM 315 CA GLY A 24 -11.475 -3.008 7.231 1.00 0.00 C ATOM 316 C GLY A 24 -11.121 -4.020 6.160 1.00 0.00 C ATOM 317 O GLY A 24 -11.146 -5.227 6.405 1.00 0.00 O ATOM 0 H GLY A 24 -9.595 -2.308 7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.373 -3.336 7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.711 -2.053 6.761 1.00 0.00 H new ATOM 321 N ARG A 25 -10.791 -3.530 4.970 1.00 0.00 N ATOM 322 CA ARG A 25 -10.434 -4.401 3.857 1.00 0.00 C ATOM 323 C ARG A 25 -9.163 -3.911 3.169 1.00 0.00 C ATOM 324 O ARG A 25 -8.542 -2.943 3.608 1.00 0.00 O ATOM 325 CB ARG A 25 -11.580 -4.469 2.846 1.00 0.00 C ATOM 326 CG ARG A 25 -11.746 -3.199 2.028 1.00 0.00 C ATOM 327 CD ARG A 25 -12.844 -3.347 0.986 1.00 0.00 C ATOM 328 NE ARG A 25 -12.927 -2.182 0.109 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.702 -2.128 -0.969 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.456 -3.167 -1.300 1.00 0.00 N ATOM 331 NH2 ARG A 25 -13.723 -1.033 -1.718 1.00 0.00 N ATOM 0 H ARG A 25 -10.763 -2.534 4.752 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.250 -5.399 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.408 -5.307 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.510 -4.674 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.982 -2.366 2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.805 -2.957 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.658 -4.239 0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.801 -3.493 1.486 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.359 -1.366 0.336 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.442 -4.010 -0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.050 -3.123 -2.128 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.144 -0.232 -1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.318 -0.992 -2.545 1.00 0.00 H new ATOM 345 N ALA A 26 -8.782 -4.586 2.090 1.00 0.00 N ATOM 346 CA ALA A 26 -7.586 -4.218 1.341 1.00 0.00 C ATOM 347 C ALA A 26 -7.949 -3.493 0.050 1.00 0.00 C ATOM 348 O ALA A 26 -8.768 -3.973 -0.734 1.00 0.00 O ATOM 349 CB ALA A 26 -6.753 -5.454 1.038 1.00 0.00 C ATOM 0 H ALA A 26 -9.284 -5.391 1.715 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.997 -3.538 1.956 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.863 -5.165 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.455 -5.930 1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.343 -6.154 0.446 1.00 0.00 H new ATOM 355 N ASP A 27 -7.336 -2.334 -0.165 1.00 0.00 N ATOM 356 CA ASP A 27 -7.594 -1.543 -1.362 1.00 0.00 C ATOM 357 C ASP A 27 -6.797 -2.076 -2.549 1.00 0.00 C ATOM 358 O ASP A 27 -7.294 -2.117 -3.675 1.00 0.00 O ATOM 359 CB ASP A 27 -7.242 -0.075 -1.114 1.00 0.00 C ATOM 360 CG ASP A 27 -8.380 0.693 -0.471 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.768 0.341 0.663 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.883 1.646 -1.102 1.00 0.00 O ATOM 0 H ASP A 27 -6.657 -1.922 0.475 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.656 -1.620 -1.597 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.362 -0.019 -0.473 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.978 0.397 -2.060 1.00 0.00 H new ATOM 367 N LEU A 28 -5.560 -2.483 -2.289 1.00 0.00 N ATOM 368 CA LEU A 28 -4.693 -3.013 -3.336 1.00 0.00 C ATOM 369 C LEU A 28 -3.772 -4.096 -2.784 1.00 0.00 C ATOM 370 O LEU A 28 -3.648 -4.259 -1.569 1.00 0.00 O ATOM 371 CB LEU A 28 -3.863 -1.889 -3.957 1.00 0.00 C ATOM 372 CG LEU A 28 -3.021 -1.062 -2.985 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.713 -1.773 -2.672 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.752 0.323 -3.556 1.00 0.00 C ATOM 0 H LEU A 28 -5.134 -2.456 -1.362 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.325 -3.457 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.198 -2.325 -4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.538 -1.216 -4.486 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.581 -0.949 -2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.127 -1.169 -1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.925 -2.742 -2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.148 -1.918 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.152 0.897 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.213 0.229 -4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.698 0.836 -3.728 1.00 0.00 H new ATOM 386 N ILE A 29 -3.126 -4.831 -3.682 1.00 0.00 N ATOM 387 CA ILE A 29 -2.214 -5.896 -3.285 1.00 0.00 C ATOM 388 C ILE A 29 -0.852 -5.730 -3.951 1.00 0.00 C ATOM 389 O ILE A 29 -0.759 -5.290 -5.097 1.00 0.00 O ATOM 390 CB ILE A 29 -2.780 -7.284 -3.637 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.166 -7.467 -3.016 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.833 -8.378 -3.166 1.00 0.00 C ATOM 393 CD1 ILE A 29 -4.149 -7.510 -1.504 1.00 0.00 C ATOM 0 H ILE A 29 -3.217 -4.708 -4.690 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.098 -5.825 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.876 -7.356 -4.720 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.812 -6.651 -3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.605 -8.391 -3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.247 -9.353 -3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.865 -8.256 -3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.707 -8.310 -2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.165 -7.642 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.530 -8.343 -1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.740 -6.576 -1.118 1.00 0.00 H new ATOM 405 N LEU A 30 0.203 -6.087 -3.226 1.00 0.00 N ATOM 406 CA LEU A 30 1.561 -5.980 -3.747 1.00 0.00 C ATOM 407 C LEU A 30 2.115 -7.354 -4.110 1.00 0.00 C ATOM 408 O LEU A 30 1.650 -8.386 -3.626 1.00 0.00 O ATOM 409 CB LEU A 30 2.471 -5.307 -2.718 1.00 0.00 C ATOM 410 CG LEU A 30 2.458 -3.778 -2.710 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.154 -3.245 -1.467 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.118 -3.232 -3.968 1.00 0.00 C ATOM 0 H LEU A 30 0.144 -6.453 -2.276 1.00 0.00 H new ATOM 0 HA LEU A 30 1.530 -5.371 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.187 -5.658 -1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.494 -5.641 -2.893 1.00 0.00 H new ATOM 0 HG LEU A 30 1.421 -3.443 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.135 -2.155 -1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.639 -3.608 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.188 -3.590 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.100 -2.142 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.151 -3.577 -4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.577 -3.586 -4.846 1.00 0.00 H new ATOM 424 N PRO A 31 3.133 -7.370 -4.983 1.00 0.00 N ATOM 425 CA PRO A 31 3.774 -8.610 -5.428 1.00 0.00 C ATOM 426 C PRO A 31 4.584 -9.275 -4.320 1.00 0.00 C ATOM 427 O PRO A 31 5.188 -10.329 -4.525 1.00 0.00 O ATOM 428 CB PRO A 31 4.696 -8.147 -6.560 1.00 0.00 C ATOM 429 CG PRO A 31 4.980 -6.717 -6.255 1.00 0.00 C ATOM 430 CD PRO A 31 3.738 -6.178 -5.601 1.00 0.00 C ATOM 0 HA PRO A 31 3.043 -9.359 -5.734 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.613 -8.735 -6.590 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.215 -8.257 -7.532 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.841 -6.623 -5.594 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.214 -6.163 -7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.973 -5.416 -4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.068 -5.718 -6.328 1.00 0.00 H new ATOM 438 N CYS A 32 4.594 -8.653 -3.146 1.00 0.00 N ATOM 439 CA CYS A 32 5.329 -9.184 -2.005 1.00 0.00 C ATOM 440 C CYS A 32 4.373 -9.721 -0.944 1.00 0.00 C ATOM 441 O CYS A 32 4.759 -9.926 0.207 1.00 0.00 O ATOM 442 CB CYS A 32 6.224 -8.100 -1.400 1.00 0.00 C ATOM 443 SG CYS A 32 5.386 -6.504 -1.138 1.00 0.00 S ATOM 0 H CYS A 32 4.101 -7.780 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 32 5.952 -10.006 -2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.612 -8.455 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.081 -7.945 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 32 5.075 -6.378 0.118 1.00 0.00 H new ATOM 448 N ALA A 33 3.125 -9.945 -1.339 1.00 0.00 N ATOM 449 CA ALA A 33 2.114 -10.460 -0.424 1.00 0.00 C ATOM 450 C ALA A 33 1.787 -9.441 0.662 1.00 0.00 C ATOM 451 O ALA A 33 1.688 -9.785 1.841 1.00 0.00 O ATOM 452 CB ALA A 33 2.584 -11.767 0.200 1.00 0.00 C ATOM 0 H ALA A 33 2.789 -9.778 -2.287 1.00 0.00 H new ATOM 0 HA ALA A 33 1.205 -10.648 -0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.819 -12.141 0.881 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.761 -12.502 -0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.508 -11.595 0.751 1.00 0.00 H new ATOM 458 N HIS A 34 1.620 -8.186 0.259 1.00 0.00 N ATOM 459 CA HIS A 34 1.304 -7.116 1.198 1.00 0.00 C ATOM 460 C HIS A 34 0.183 -6.233 0.659 1.00 0.00 C ATOM 461 O HIS A 34 0.228 -5.785 -0.486 1.00 0.00 O ATOM 462 CB HIS A 34 2.546 -6.269 1.477 1.00 0.00 C ATOM 463 CG HIS A 34 3.581 -6.975 2.298 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.935 -6.762 2.148 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.453 -7.894 3.283 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.596 -7.521 3.004 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.720 -8.218 3.705 1.00 0.00 N ATOM 0 H HIS A 34 1.698 -7.885 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 34 0.968 -7.572 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.990 -5.967 0.529 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.245 -5.357 1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.527 -8.298 3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.670 -7.564 3.112 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.947 -8.888 4.440 1.00 0.00 H new ATOM 475 N SER A 35 -0.824 -5.988 1.492 1.00 0.00 N ATOM 476 CA SER A 35 -1.959 -5.163 1.098 1.00 0.00 C ATOM 477 C SER A 35 -1.998 -3.869 1.906 1.00 0.00 C ATOM 478 O SER A 35 -1.425 -3.785 2.992 1.00 0.00 O ATOM 479 CB SER A 35 -3.267 -5.934 1.286 1.00 0.00 C ATOM 480 OG SER A 35 -3.682 -5.911 2.641 1.00 0.00 O ATOM 0 H SER A 35 -0.876 -6.350 2.444 1.00 0.00 H new ATOM 0 HA SER A 35 -1.843 -4.909 0.044 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.043 -5.498 0.657 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.135 -6.966 0.960 1.00 0.00 H new ATOM 0 HG SER A 35 -4.334 -6.626 2.796 1.00 0.00 H new ATOM 486 N PHE A 36 -2.677 -2.863 1.367 1.00 0.00 N ATOM 487 CA PHE A 36 -2.790 -1.572 2.036 1.00 0.00 C ATOM 488 C PHE A 36 -4.093 -0.874 1.655 1.00 0.00 C ATOM 489 O PHE A 36 -4.439 -0.781 0.477 1.00 0.00 O ATOM 490 CB PHE A 36 -1.598 -0.682 1.678 1.00 0.00 C ATOM 491 CG PHE A 36 -0.268 -1.327 1.941 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.231 -2.292 1.081 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.483 -0.969 3.049 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.455 -2.888 1.321 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.708 -1.561 3.293 1.00 0.00 C ATOM 496 CZ PHE A 36 2.194 -2.523 2.429 1.00 0.00 C ATOM 0 H PHE A 36 -3.158 -2.916 0.469 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.793 -1.748 3.112 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.660 -0.412 0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.662 0.245 2.248 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.343 -2.582 0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.107 -0.219 3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.833 -3.638 0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.285 -1.272 4.159 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.150 -2.989 2.620 1.00 0.00 H new ATOM 506 N CYS A 37 -4.811 -0.386 2.660 1.00 0.00 N ATOM 507 CA CYS A 37 -6.076 0.303 2.433 1.00 0.00 C ATOM 508 C CYS A 37 -5.841 1.758 2.041 1.00 0.00 C ATOM 509 O CYS A 37 -4.754 2.298 2.246 1.00 0.00 O ATOM 510 CB CYS A 37 -6.950 0.235 3.687 1.00 0.00 C ATOM 511 SG CYS A 37 -6.261 1.122 5.122 1.00 0.00 S ATOM 0 H CYS A 37 -4.539 -0.455 3.641 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.591 -0.197 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.932 0.648 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.099 -0.810 3.957 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.310 0.355 6.171 1.00 0.00 H new ATOM 516 N GLN A 38 -6.867 2.387 1.478 1.00 0.00 N ATOM 517 CA GLN A 38 -6.771 3.780 1.057 1.00 0.00 C ATOM 518 C GLN A 38 -6.207 4.649 2.177 1.00 0.00 C ATOM 519 O GLN A 38 -5.265 5.414 1.969 1.00 0.00 O ATOM 520 CB GLN A 38 -8.144 4.303 0.633 1.00 0.00 C ATOM 521 CG GLN A 38 -8.105 5.696 0.027 1.00 0.00 C ATOM 522 CD GLN A 38 -7.710 5.686 -1.436 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.557 5.546 -2.319 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.417 5.834 -1.702 1.00 0.00 N ATOM 0 H GLN A 38 -7.774 1.955 1.303 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.092 3.830 0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.578 3.613 -0.091 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.804 4.312 1.501 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.085 6.161 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.400 6.311 0.585 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.749 5.947 -0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.092 5.835 -2.669 1.00 0.00 H new ATOM 533 N LYS A 39 -6.790 4.527 3.364 1.00 0.00 N ATOM 534 CA LYS A 39 -6.347 5.300 4.518 1.00 0.00 C ATOM 535 C LYS A 39 -4.831 5.224 4.674 1.00 0.00 C ATOM 536 O LYS A 39 -4.138 6.239 4.605 1.00 0.00 O ATOM 537 CB LYS A 39 -7.027 4.792 5.791 1.00 0.00 C ATOM 538 CG LYS A 39 -8.527 5.029 5.815 1.00 0.00 C ATOM 539 CD LYS A 39 -8.864 6.415 6.340 1.00 0.00 C ATOM 540 CE LYS A 39 -10.308 6.788 6.044 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.549 6.957 4.584 1.00 0.00 N ATOM 0 H LYS A 39 -7.572 3.899 3.552 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.627 6.341 4.355 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.835 3.724 5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.576 5.282 6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.931 4.912 4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.005 4.276 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.692 6.449 7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.197 7.149 5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.970 6.015 6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.558 7.713 6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.409 7.523 4.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.737 7.443 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.669 6.023 4.142 1.00 0.00 H new ATOM 555 N CYS A 40 -4.323 4.014 4.884 1.00 0.00 N ATOM 556 CA CYS A 40 -2.890 3.804 5.048 1.00 0.00 C ATOM 557 C CYS A 40 -2.114 4.405 3.879 1.00 0.00 C ATOM 558 O CYS A 40 -1.316 5.325 4.059 1.00 0.00 O ATOM 559 CB CYS A 40 -2.582 2.310 5.164 1.00 0.00 C ATOM 560 SG CYS A 40 -3.104 1.564 6.742 1.00 0.00 S ATOM 0 H CYS A 40 -4.883 3.164 4.945 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.578 4.305 5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.073 1.784 4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.509 2.160 5.041 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.353 1.211 6.663 1.00 0.00 H new ATOM 565 N ILE A 41 -2.355 3.879 2.683 1.00 0.00 N ATOM 566 CA ILE A 41 -1.681 4.364 1.486 1.00 0.00 C ATOM 567 C ILE A 41 -1.628 5.888 1.464 1.00 0.00 C ATOM 568 O ILE A 41 -0.614 6.478 1.091 1.00 0.00 O ATOM 569 CB ILE A 41 -2.380 3.867 0.206 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.343 2.339 0.139 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.724 4.473 -1.025 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.405 1.748 -0.761 1.00 0.00 C ATOM 0 H ILE A 41 -3.012 3.117 2.518 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.666 3.968 1.513 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.422 4.185 0.232 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.362 2.023 -0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.465 1.936 1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.229 4.112 -1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.798 5.560 -0.979 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.674 4.182 -1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.319 0.661 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.391 2.034 -0.396 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.271 2.122 -1.776 1.00 0.00 H new ATOM 584 N ASP A 42 -2.725 6.518 1.867 1.00 0.00 N ATOM 585 CA ASP A 42 -2.804 7.974 1.897 1.00 0.00 C ATOM 586 C ASP A 42 -1.750 8.556 2.834 1.00 0.00 C ATOM 587 O ASP A 42 -1.155 9.595 2.548 1.00 0.00 O ATOM 588 CB ASP A 42 -4.198 8.422 2.337 1.00 0.00 C ATOM 589 CG ASP A 42 -5.149 8.589 1.167 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.756 9.229 0.170 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.285 8.078 1.250 1.00 0.00 O ATOM 0 H ASP A 42 -3.573 6.043 2.178 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.613 8.344 0.890 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.608 7.691 3.034 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.120 9.366 2.876 1.00 0.00 H new ATOM 596 N LYS A 43 -1.523 7.879 3.954 1.00 0.00 N ATOM 597 CA LYS A 43 -0.541 8.327 4.934 1.00 0.00 C ATOM 598 C LYS A 43 0.878 8.105 4.423 1.00 0.00 C ATOM 599 O LYS A 43 1.607 9.060 4.151 1.00 0.00 O ATOM 600 CB LYS A 43 -0.739 7.588 6.260 1.00 0.00 C ATOM 601 CG LYS A 43 -0.074 8.271 7.442 1.00 0.00 C ATOM 602 CD LYS A 43 -0.700 7.841 8.758 1.00 0.00 C ATOM 603 CE LYS A 43 -2.032 8.536 8.995 1.00 0.00 C ATOM 604 NZ LYS A 43 -1.862 9.998 9.225 1.00 0.00 N ATOM 0 H LYS A 43 -2.006 7.017 4.206 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.687 9.395 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.807 7.495 6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.343 6.577 6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.990 8.034 7.449 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.159 9.352 7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.847 6.761 8.756 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.019 8.069 9.578 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.683 8.377 8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.527 8.088 9.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.711 10.377 9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.033 10.160 9.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.723 10.479 8.313 1.00 0.00 H new ATOM 744 N CYS A 51 7.668 -0.560 -0.826 1.00 0.00 N ATOM 745 CA CYS A 51 6.959 -1.251 0.244 1.00 0.00 C ATOM 746 C CYS A 51 7.668 -1.054 1.581 1.00 0.00 C ATOM 747 O CYS A 51 8.796 -1.502 1.787 1.00 0.00 O ATOM 748 CB CYS A 51 6.848 -2.744 -0.071 1.00 0.00 C ATOM 749 SG CYS A 51 5.784 -3.670 1.082 1.00 0.00 S ATOM 0 HA CYS A 51 5.958 -0.826 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.460 -2.863 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.846 -3.182 -0.059 1.00 0.00 H new ATOM 0 HG CYS A 51 4.544 -3.327 0.899 1.00 0.00 H new ATOM 754 N PRO A 52 6.991 -0.367 2.514 1.00 0.00 N ATOM 755 CA PRO A 52 7.535 -0.095 3.847 1.00 0.00 C ATOM 756 C PRO A 52 7.630 -1.354 4.703 1.00 0.00 C ATOM 757 O PRO A 52 8.621 -1.568 5.400 1.00 0.00 O ATOM 758 CB PRO A 52 6.526 0.886 4.449 1.00 0.00 C ATOM 759 CG PRO A 52 5.251 0.606 3.731 1.00 0.00 C ATOM 760 CD PRO A 52 5.642 0.196 2.338 1.00 0.00 C ATOM 0 HA PRO A 52 8.552 0.294 3.800 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.417 0.733 5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.843 1.919 4.304 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.689 -0.185 4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.611 1.488 3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.950 -0.539 1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.647 1.046 1.656 1.00 0.00 H new ATOM 768 N ILE A 53 6.593 -2.183 4.644 1.00 0.00 N ATOM 769 CA ILE A 53 6.561 -3.421 5.412 1.00 0.00 C ATOM 770 C ILE A 53 7.835 -4.232 5.201 1.00 0.00 C ATOM 771 O ILE A 53 8.472 -4.669 6.160 1.00 0.00 O ATOM 772 CB ILE A 53 5.345 -4.288 5.033 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.046 -3.519 5.282 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.357 -5.589 5.820 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.659 -3.445 6.742 1.00 0.00 C ATOM 0 H ILE A 53 5.764 -2.019 4.072 1.00 0.00 H new ATOM 0 HA ILE A 53 6.482 -3.139 6.462 1.00 0.00 H new ATOM 0 HB ILE A 53 5.405 -4.528 3.971 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.151 -2.507 4.891 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.239 -3.994 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.492 -6.191 5.541 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.270 -6.141 5.597 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.318 -5.369 6.887 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.729 -2.886 6.844 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.521 -4.453 7.133 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.448 -2.943 7.302 1.00 0.00 H new ATOM 787 N CYS A 54 8.202 -4.429 3.940 1.00 0.00 N ATOM 788 CA CYS A 54 9.401 -5.186 3.601 1.00 0.00 C ATOM 789 C CYS A 54 10.634 -4.577 4.264 1.00 0.00 C ATOM 790 O CYS A 54 11.540 -5.294 4.689 1.00 0.00 O ATOM 791 CB CYS A 54 9.593 -5.227 2.084 1.00 0.00 C ATOM 792 SG CYS A 54 8.452 -6.356 1.221 1.00 0.00 S ATOM 0 H CYS A 54 7.686 -4.075 3.135 1.00 0.00 H new ATOM 0 HA CYS A 54 9.275 -6.203 3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.463 -4.221 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.618 -5.527 1.866 1.00 0.00 H new ATOM 0 HG CYS A 54 7.339 -5.736 0.965 1.00 0.00 H new ATOM 797 N ARG A 55 10.660 -3.251 4.347 1.00 0.00 N ATOM 798 CA ARG A 55 11.781 -2.546 4.957 1.00 0.00 C ATOM 799 C ARG A 55 11.961 -2.967 6.413 1.00 0.00 C ATOM 800 O ARG A 55 13.016 -3.473 6.798 1.00 0.00 O ATOM 801 CB ARG A 55 11.565 -1.034 4.875 1.00 0.00 C ATOM 802 CG ARG A 55 11.283 -0.534 3.468 1.00 0.00 C ATOM 803 CD ARG A 55 12.569 -0.312 2.687 1.00 0.00 C ATOM 804 NE ARG A 55 13.359 0.787 3.235 1.00 0.00 N ATOM 805 CZ ARG A 55 14.346 1.384 2.575 1.00 0.00 C ATOM 806 NH1 ARG A 55 14.662 0.988 1.349 1.00 0.00 N ATOM 807 NH2 ARG A 55 15.018 2.378 3.140 1.00 0.00 N ATOM 0 H ARG A 55 9.918 -2.643 4.000 1.00 0.00 H new ATOM 0 HA ARG A 55 12.685 -2.808 4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.733 -0.759 5.523 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.450 -0.528 5.261 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.657 -1.256 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.721 0.399 3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.163 -1.226 2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.329 -0.101 1.645 1.00 0.00 H new ATOM 0 HE ARG A 55 13.141 1.115 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.147 0.224 0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.420 1.448 0.844 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.778 2.685 4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.775 2.835 2.632 1.00 0.00 H new