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 18 CYS SG : rot 151:sc= -0.0406 USER MOD Set 1.2: A 21 CYS SG : rot -48:sc= 1.36 USER MOD Set 1.3: A 37 CYS SG : rot -126:sc= 1.16 USER MOD Set 1.4: A 40 CYS SG : rot 86:sc= 0.529 USER MOD Set 2.1: A 19 CYS SG : rot -32:sc= -0.143 USER MOD Set 2.2: A 32 CYS SG : rot -160:sc= 0.213 USER MOD Set 2.3: A 34 HIS : no HE2:sc= -0.0866 X(o=-1.2,f=-1.1) USER MOD Set 2.4: A 51 CYS SG : rot 150:sc= -1.17 USER MOD Set 2.5: A 54 CYS SG : rot 180:sc= 0.00222 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00491 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -154:sc= -0.149 (180deg=-0.776) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.261 -9.513 1.122 1.00 0.00 N ATOM 206 CA GLU A 16 -8.973 -8.840 1.242 1.00 0.00 C ATOM 207 C GLU A 16 -8.941 -7.942 2.475 1.00 0.00 C ATOM 208 O GLU A 16 -9.957 -7.362 2.859 1.00 0.00 O ATOM 209 CB GLU A 16 -8.686 -8.013 -0.013 1.00 0.00 C ATOM 210 CG GLU A 16 -8.871 -8.787 -1.308 1.00 0.00 C ATOM 211 CD GLU A 16 -7.847 -9.892 -1.478 1.00 0.00 C ATOM 212 OE1 GLU A 16 -6.736 -9.763 -0.922 1.00 0.00 O ATOM 213 OE2 GLU A 16 -8.157 -10.886 -2.168 1.00 0.00 O ATOM 0 HA GLU A 16 -8.202 -9.603 1.350 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.343 -7.143 -0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.663 -7.640 0.034 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.872 -9.218 -1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.802 -8.100 -2.151 1.00 0.00 H new ATOM 220 N GLU A 17 -7.768 -7.832 3.090 1.00 0.00 N ATOM 221 CA GLU A 17 -7.605 -7.006 4.280 1.00 0.00 C ATOM 222 C GLU A 17 -6.246 -6.312 4.279 1.00 0.00 C ATOM 223 O GLU A 17 -5.246 -6.881 3.838 1.00 0.00 O ATOM 224 CB GLU A 17 -7.754 -7.857 5.543 1.00 0.00 C ATOM 225 CG GLU A 17 -9.193 -8.220 5.867 1.00 0.00 C ATOM 226 CD GLU A 17 -9.300 -9.413 6.796 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.897 -9.286 7.972 1.00 0.00 O ATOM 228 OE2 GLU A 17 -9.785 -10.473 6.349 1.00 0.00 O ATOM 0 H GLU A 17 -6.917 -8.304 2.784 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.383 -6.243 4.270 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.175 -8.773 5.424 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.326 -7.317 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.685 -7.362 6.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.726 -8.436 4.941 1.00 0.00 H new ATOM 235 N CYS A 18 -6.216 -5.080 4.774 1.00 0.00 N ATOM 236 CA CYS A 18 -4.982 -4.306 4.830 1.00 0.00 C ATOM 237 C CYS A 18 -3.932 -5.017 5.679 1.00 0.00 C ATOM 238 O CYS A 18 -4.257 -5.896 6.479 1.00 0.00 O ATOM 239 CB CYS A 18 -5.254 -2.912 5.398 1.00 0.00 C ATOM 240 SG CYS A 18 -3.771 -1.863 5.537 1.00 0.00 S ATOM 0 H CYS A 18 -7.034 -4.595 5.143 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.598 -4.208 3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.984 -2.409 4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.707 -3.015 6.384 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.110 -0.614 5.412 1.00 0.00 H new ATOM 245 N CYS A 19 -2.674 -4.631 5.500 1.00 0.00 N ATOM 246 CA CYS A 19 -1.576 -5.232 6.250 1.00 0.00 C ATOM 247 C CYS A 19 -1.215 -4.379 7.462 1.00 0.00 C ATOM 248 O CYS A 19 -0.996 -4.900 8.556 1.00 0.00 O ATOM 249 CB CYS A 19 -0.352 -5.405 5.350 1.00 0.00 C ATOM 250 SG CYS A 19 0.804 -6.677 5.912 1.00 0.00 S ATOM 0 H CYS A 19 -2.388 -3.905 4.843 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.901 -6.211 6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.687 -5.653 4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.175 -4.453 5.285 1.00 0.00 H new ATOM 0 HG CYS A 19 0.789 -6.733 7.211 1.00 0.00 H new ATOM 256 N ILE A 20 -1.152 -3.068 7.259 1.00 0.00 N ATOM 257 CA ILE A 20 -0.817 -2.144 8.335 1.00 0.00 C ATOM 258 C ILE A 20 -1.885 -2.156 9.423 1.00 0.00 C ATOM 259 O ILE A 20 -1.663 -2.669 10.520 1.00 0.00 O ATOM 260 CB ILE A 20 -0.650 -0.705 7.810 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.626 -0.588 6.975 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.625 0.281 8.968 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.963 0.834 6.583 1.00 0.00 C ATOM 0 H ILE A 20 -1.329 -2.621 6.359 1.00 0.00 H new ATOM 0 HA ILE A 20 0.130 -2.481 8.756 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.501 -0.465 7.173 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.459 -1.008 7.538 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.516 -1.189 6.072 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.506 1.293 8.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.560 0.212 9.525 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.209 0.045 9.629 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.879 0.841 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.148 1.252 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.105 1.435 7.481 1.00 0.00 H new ATOM 275 N CYS A 21 -3.045 -1.589 9.111 1.00 0.00 N ATOM 276 CA CYS A 21 -4.150 -1.535 10.061 1.00 0.00 C ATOM 277 C CYS A 21 -4.893 -2.867 10.107 1.00 0.00 C ATOM 278 O CYS A 21 -5.415 -3.262 11.149 1.00 0.00 O ATOM 279 CB CYS A 21 -5.118 -0.411 9.686 1.00 0.00 C ATOM 280 SG CYS A 21 -6.002 -0.684 8.117 1.00 0.00 S ATOM 0 H CYS A 21 -3.245 -1.160 8.207 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.737 -1.335 11.050 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.848 -0.293 10.486 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.563 0.525 9.620 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.155 -1.045 7.199 1.00 0.00 H new ATOM 285 N MET A 22 -4.937 -3.553 8.970 1.00 0.00 N ATOM 286 CA MET A 22 -5.615 -4.842 8.881 1.00 0.00 C ATOM 287 C MET A 22 -6.900 -4.837 9.702 1.00 0.00 C ATOM 288 O MET A 22 -7.296 -5.862 10.257 1.00 0.00 O ATOM 289 CB MET A 22 -4.691 -5.962 9.362 1.00 0.00 C ATOM 290 CG MET A 22 -4.208 -5.779 10.792 1.00 0.00 C ATOM 291 SD MET A 22 -3.334 -7.226 11.420 1.00 0.00 S ATOM 292 CE MET A 22 -1.786 -6.488 11.937 1.00 0.00 C ATOM 0 H MET A 22 -4.512 -3.239 8.098 1.00 0.00 H new ATOM 0 HA MET A 22 -5.873 -5.018 7.837 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.216 -6.914 9.283 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.827 -6.019 8.700 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.549 -4.912 10.841 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.062 -5.567 11.436 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.135 -7.259 12.349 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.300 -6.024 11.079 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.980 -5.732 12.698 1.00 0.00 H new ATOM 302 N ASP A 23 -7.546 -3.679 9.775 1.00 0.00 N ATOM 303 CA ASP A 23 -8.788 -3.542 10.528 1.00 0.00 C ATOM 304 C ASP A 23 -9.946 -3.179 9.605 1.00 0.00 C ATOM 305 O ASP A 23 -10.850 -2.437 9.988 1.00 0.00 O ATOM 306 CB ASP A 23 -8.634 -2.479 11.617 1.00 0.00 C ATOM 307 CG ASP A 23 -9.500 -2.762 12.829 1.00 0.00 C ATOM 308 OD1 ASP A 23 -10.727 -2.917 12.658 1.00 0.00 O ATOM 309 OD2 ASP A 23 -8.950 -2.829 13.948 1.00 0.00 O ATOM 0 H ASP A 23 -7.231 -2.821 9.322 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.008 -4.501 10.996 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.590 -2.427 11.925 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.895 -1.503 11.208 1.00 0.00 H new ATOM 314 N GLY A 24 -9.913 -3.707 8.385 1.00 0.00 N ATOM 315 CA GLY A 24 -10.964 -3.426 7.425 1.00 0.00 C ATOM 316 C GLY A 24 -10.779 -4.180 6.124 1.00 0.00 C ATOM 317 O GLY A 24 -10.878 -5.407 6.090 1.00 0.00 O ATOM 0 H GLY A 24 -9.176 -4.325 8.044 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.928 -3.689 7.860 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.988 -2.356 7.220 1.00 0.00 H new ATOM 321 N ARG A 25 -10.510 -3.446 5.049 1.00 0.00 N ATOM 322 CA ARG A 25 -10.313 -4.053 3.738 1.00 0.00 C ATOM 323 C ARG A 25 -9.045 -3.521 3.077 1.00 0.00 C ATOM 324 O ARG A 25 -8.332 -2.699 3.652 1.00 0.00 O ATOM 325 CB ARG A 25 -11.521 -3.783 2.840 1.00 0.00 C ATOM 326 CG ARG A 25 -11.501 -2.409 2.189 1.00 0.00 C ATOM 327 CD ARG A 25 -12.884 -2.002 1.705 1.00 0.00 C ATOM 328 NE ARG A 25 -13.195 -2.570 0.396 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.121 -2.076 -0.418 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.822 -1.009 -0.060 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.346 -2.649 -1.594 1.00 0.00 N ATOM 0 H ARG A 25 -10.423 -2.430 5.060 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.206 -5.129 3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.561 -4.544 2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.432 -3.883 3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.133 -1.672 2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.807 -2.413 1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.632 -2.328 2.428 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.944 -0.915 1.652 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.673 -3.391 0.090 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.651 -0.565 0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.533 -0.632 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.808 -3.469 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.057 -2.269 -2.219 1.00 0.00 H new ATOM 345 N ALA A 26 -8.771 -3.995 1.867 1.00 0.00 N ATOM 346 CA ALA A 26 -7.590 -3.566 1.127 1.00 0.00 C ATOM 347 C ALA A 26 -7.972 -3.012 -0.241 1.00 0.00 C ATOM 348 O ALA A 26 -8.909 -3.494 -0.878 1.00 0.00 O ATOM 349 CB ALA A 26 -6.612 -4.722 0.977 1.00 0.00 C ATOM 0 H ALA A 26 -9.351 -4.677 1.377 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.107 -2.768 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.735 -4.387 0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.306 -5.070 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.093 -5.538 0.437 1.00 0.00 H new ATOM 355 N ASP A 27 -7.240 -1.997 -0.688 1.00 0.00 N ATOM 356 CA ASP A 27 -7.501 -1.378 -1.982 1.00 0.00 C ATOM 357 C ASP A 27 -6.496 -1.854 -3.026 1.00 0.00 C ATOM 358 O ASP A 27 -6.814 -1.948 -4.212 1.00 0.00 O ATOM 359 CB ASP A 27 -7.447 0.146 -1.862 1.00 0.00 C ATOM 360 CG ASP A 27 -8.794 0.747 -1.510 1.00 0.00 C ATOM 361 OD1 ASP A 27 -9.801 0.354 -2.135 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.841 1.612 -0.609 1.00 0.00 O ATOM 0 H ASP A 27 -6.461 -1.586 -0.173 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.499 -1.675 -2.304 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.719 0.422 -1.099 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.098 0.570 -2.804 1.00 0.00 H new ATOM 367 N LEU A 28 -5.282 -2.152 -2.577 1.00 0.00 N ATOM 368 CA LEU A 28 -4.228 -2.618 -3.472 1.00 0.00 C ATOM 369 C LEU A 28 -3.437 -3.757 -2.836 1.00 0.00 C ATOM 370 O LEU A 28 -3.348 -3.856 -1.612 1.00 0.00 O ATOM 371 CB LEU A 28 -3.288 -1.466 -3.829 1.00 0.00 C ATOM 372 CG LEU A 28 -2.449 -0.904 -2.680 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.342 -1.876 -2.302 1.00 0.00 C ATOM 374 CD2 LEU A 28 -1.867 0.450 -3.057 1.00 0.00 C ATOM 0 H LEU A 28 -5.003 -2.079 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.697 -2.991 -4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.612 -1.805 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.883 -0.655 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.097 -0.770 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.756 -1.459 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.781 -2.823 -1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.695 -2.043 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.273 0.834 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.233 0.341 -3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.677 1.146 -3.277 1.00 0.00 H new ATOM 386 N ILE A 29 -2.863 -4.612 -3.675 1.00 0.00 N ATOM 387 CA ILE A 29 -2.077 -5.742 -3.194 1.00 0.00 C ATOM 388 C ILE A 29 -0.683 -5.743 -3.812 1.00 0.00 C ATOM 389 O ILE A 29 -0.510 -5.405 -4.984 1.00 0.00 O ATOM 390 CB ILE A 29 -2.767 -7.082 -3.508 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.256 -7.007 -3.163 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.097 -8.214 -2.744 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.118 -7.921 -4.006 1.00 0.00 C ATOM 0 H ILE A 29 -2.927 -4.544 -4.691 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.993 -5.631 -2.113 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.670 -7.283 -4.575 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.390 -7.262 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.599 -5.980 -3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.596 -9.155 -2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.048 -8.278 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.166 -8.021 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.161 -7.816 -3.707 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.013 -7.653 -5.057 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.802 -8.954 -3.862 1.00 0.00 H new ATOM 405 N LEU A 30 0.310 -6.129 -3.018 1.00 0.00 N ATOM 406 CA LEU A 30 1.690 -6.177 -3.487 1.00 0.00 C ATOM 407 C LEU A 30 2.108 -7.610 -3.803 1.00 0.00 C ATOM 408 O LEU A 30 1.542 -8.575 -3.290 1.00 0.00 O ATOM 409 CB LEU A 30 2.628 -5.580 -2.436 1.00 0.00 C ATOM 410 CG LEU A 30 2.647 -4.054 -2.342 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.518 -3.602 -1.181 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.137 -3.446 -3.648 1.00 0.00 C ATOM 0 H LEU A 30 0.185 -6.413 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 30 1.758 -5.588 -4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.350 -5.981 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.641 -5.924 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 30 1.630 -3.707 -2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.520 -2.513 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.123 -4.009 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.537 -3.960 -1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.144 -2.359 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.146 -3.800 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.472 -3.742 -4.459 1.00 0.00 H new ATOM 424 N PRO A 31 3.124 -7.753 -4.667 1.00 0.00 N ATOM 425 CA PRO A 31 3.643 -9.064 -5.069 1.00 0.00 C ATOM 426 C PRO A 31 4.379 -9.769 -3.934 1.00 0.00 C ATOM 427 O PRO A 31 4.918 -10.861 -4.114 1.00 0.00 O ATOM 428 CB PRO A 31 4.610 -8.730 -6.207 1.00 0.00 C ATOM 429 CG PRO A 31 5.032 -7.325 -5.945 1.00 0.00 C ATOM 430 CD PRO A 31 3.846 -6.646 -5.317 1.00 0.00 C ATOM 0 HA PRO A 31 2.844 -9.747 -5.357 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.465 -9.406 -6.211 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.125 -8.823 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.896 -7.294 -5.281 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.323 -6.826 -6.869 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.152 -5.888 -4.596 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.228 -6.146 -6.063 1.00 0.00 H new ATOM 438 N CYS A 32 4.397 -9.138 -2.765 1.00 0.00 N ATOM 439 CA CYS A 32 5.066 -9.704 -1.600 1.00 0.00 C ATOM 440 C CYS A 32 4.051 -10.139 -0.547 1.00 0.00 C ATOM 441 O CYS A 32 4.409 -10.414 0.598 1.00 0.00 O ATOM 442 CB CYS A 32 6.037 -8.686 -0.999 1.00 0.00 C ATOM 443 SG CYS A 32 5.327 -7.023 -0.777 1.00 0.00 S ATOM 0 H CYS A 32 3.955 -8.234 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 32 5.625 -10.582 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.381 -9.055 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.914 -8.612 -1.642 1.00 0.00 H new ATOM 0 HG CYS A 32 6.286 -6.152 -0.674 1.00 0.00 H new ATOM 448 N ALA A 33 2.784 -10.199 -0.944 1.00 0.00 N ATOM 449 CA ALA A 33 1.718 -10.602 -0.036 1.00 0.00 C ATOM 450 C ALA A 33 1.444 -9.520 1.004 1.00 0.00 C ATOM 451 O ALA A 33 1.209 -9.817 2.176 1.00 0.00 O ATOM 452 CB ALA A 33 2.074 -11.915 0.647 1.00 0.00 C ATOM 0 H ALA A 33 2.471 -9.974 -1.888 1.00 0.00 H new ATOM 0 HA ALA A 33 0.810 -10.744 -0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.269 -12.204 1.322 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.212 -12.691 -0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.997 -11.792 1.214 1.00 0.00 H new ATOM 458 N HIS A 34 1.476 -8.265 0.568 1.00 0.00 N ATOM 459 CA HIS A 34 1.231 -7.139 1.462 1.00 0.00 C ATOM 460 C HIS A 34 0.280 -6.133 0.820 1.00 0.00 C ATOM 461 O HIS A 34 0.613 -5.502 -0.183 1.00 0.00 O ATOM 462 CB HIS A 34 2.548 -6.453 1.825 1.00 0.00 C ATOM 463 CG HIS A 34 3.425 -7.275 2.720 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.794 -7.342 2.577 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.119 -8.066 3.775 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.293 -8.140 3.504 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.298 -8.592 4.244 1.00 0.00 N ATOM 0 H HIS A 34 1.669 -8.002 -0.398 1.00 0.00 H new ATOM 0 HA HIS A 34 0.767 -7.522 2.371 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.092 -6.222 0.909 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.331 -5.504 2.315 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.337 -6.852 1.866 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.132 -8.249 4.174 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.338 -8.381 3.634 1.00 0.00 H new ATOM 475 N SER A 35 -0.904 -5.989 1.405 1.00 0.00 N ATOM 476 CA SER A 35 -1.905 -5.063 0.888 1.00 0.00 C ATOM 477 C SER A 35 -2.010 -3.826 1.774 1.00 0.00 C ATOM 478 O SER A 35 -1.654 -3.860 2.952 1.00 0.00 O ATOM 479 CB SER A 35 -3.268 -5.753 0.793 1.00 0.00 C ATOM 480 OG SER A 35 -3.121 -7.135 0.517 1.00 0.00 O ATOM 0 H SER A 35 -1.194 -6.502 2.238 1.00 0.00 H new ATOM 0 HA SER A 35 -1.594 -4.750 -0.108 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.812 -5.621 1.728 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.863 -5.284 0.010 1.00 0.00 H new ATOM 0 HG SER A 35 -4.005 -7.554 0.463 1.00 0.00 H new ATOM 486 N PHE A 36 -2.501 -2.733 1.198 1.00 0.00 N ATOM 487 CA PHE A 36 -2.652 -1.483 1.934 1.00 0.00 C ATOM 488 C PHE A 36 -3.948 -0.778 1.547 1.00 0.00 C ATOM 489 O PHE A 36 -4.217 -0.550 0.367 1.00 0.00 O ATOM 490 CB PHE A 36 -1.459 -0.563 1.669 1.00 0.00 C ATOM 491 CG PHE A 36 -0.130 -1.213 1.931 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.352 -2.200 1.086 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.636 -0.838 3.022 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.574 -2.801 1.325 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.859 -1.434 3.265 1.00 0.00 C ATOM 496 CZ PHE A 36 2.328 -2.417 2.416 1.00 0.00 C ATOM 0 H PHE A 36 -2.801 -2.688 0.224 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.691 -1.719 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.492 -0.228 0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.550 0.325 2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.234 -2.503 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.274 -0.071 3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.938 -3.570 0.659 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.448 -1.131 4.118 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.283 -2.885 2.605 1.00 0.00 H new ATOM 506 N CYS A 37 -4.750 -0.435 2.549 1.00 0.00 N ATOM 507 CA CYS A 37 -6.019 0.244 2.316 1.00 0.00 C ATOM 508 C CYS A 37 -5.798 1.723 2.013 1.00 0.00 C ATOM 509 O CYS A 37 -4.807 2.312 2.443 1.00 0.00 O ATOM 510 CB CYS A 37 -6.933 0.093 3.534 1.00 0.00 C ATOM 511 SG CYS A 37 -6.372 1.011 5.004 1.00 0.00 S ATOM 0 H CYS A 37 -4.543 -0.616 3.531 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.496 -0.218 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.934 0.432 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.011 -0.964 3.787 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.289 0.200 6.017 1.00 0.00 H new ATOM 516 N GLN A 38 -6.728 2.315 1.272 1.00 0.00 N ATOM 517 CA GLN A 38 -6.634 3.725 0.911 1.00 0.00 C ATOM 518 C GLN A 38 -6.219 4.567 2.113 1.00 0.00 C ATOM 519 O GLN A 38 -5.222 5.288 2.064 1.00 0.00 O ATOM 520 CB GLN A 38 -7.972 4.223 0.362 1.00 0.00 C ATOM 521 CG GLN A 38 -8.009 5.723 0.118 1.00 0.00 C ATOM 522 CD GLN A 38 -7.307 6.123 -1.165 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.811 5.883 -2.263 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.137 6.737 -1.033 1.00 0.00 N ATOM 0 H GLN A 38 -7.555 1.841 0.910 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.872 3.827 0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.187 3.706 -0.573 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.764 3.958 1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.046 6.055 0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.541 6.236 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.757 6.916 -0.104 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.619 7.030 -1.861 1.00 0.00 H new ATOM 533 N LYS A 39 -6.991 4.473 3.190 1.00 0.00 N ATOM 534 CA LYS A 39 -6.704 5.225 4.406 1.00 0.00 C ATOM 535 C LYS A 39 -5.202 5.290 4.664 1.00 0.00 C ATOM 536 O LYS A 39 -4.601 6.364 4.629 1.00 0.00 O ATOM 537 CB LYS A 39 -7.411 4.588 5.604 1.00 0.00 C ATOM 538 CG LYS A 39 -8.822 5.104 5.822 1.00 0.00 C ATOM 539 CD LYS A 39 -9.646 4.139 6.658 1.00 0.00 C ATOM 540 CE LYS A 39 -11.137 4.325 6.417 1.00 0.00 C ATOM 541 NZ LYS A 39 -11.956 3.494 7.341 1.00 0.00 N ATOM 0 H LYS A 39 -7.821 3.883 3.246 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.076 6.241 4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.446 3.508 5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.823 4.773 6.503 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.783 6.074 6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.307 5.258 4.858 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.363 3.114 6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.425 4.291 7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.397 5.376 6.546 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.374 4.062 5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.965 3.649 7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.726 2.489 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.749 3.762 8.324 1.00 0.00 H new ATOM 555 N CYS A 40 -4.600 4.133 4.921 1.00 0.00 N ATOM 556 CA CYS A 40 -3.168 4.057 5.184 1.00 0.00 C ATOM 557 C CYS A 40 -2.371 4.671 4.036 1.00 0.00 C ATOM 558 O CYS A 40 -1.600 5.611 4.236 1.00 0.00 O ATOM 559 CB CYS A 40 -2.743 2.602 5.393 1.00 0.00 C ATOM 560 SG CYS A 40 -3.433 1.835 6.894 1.00 0.00 S ATOM 0 H CYS A 40 -5.082 3.235 4.953 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.960 4.623 6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.049 2.017 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.655 2.556 5.441 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.615 1.359 6.634 1.00 0.00 H new ATOM 565 N ILE A 41 -2.563 4.134 2.836 1.00 0.00 N ATOM 566 CA ILE A 41 -1.864 4.630 1.657 1.00 0.00 C ATOM 567 C ILE A 41 -1.818 6.155 1.646 1.00 0.00 C ATOM 568 O ILE A 41 -0.818 6.753 1.249 1.00 0.00 O ATOM 569 CB ILE A 41 -2.530 4.138 0.359 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.529 2.609 0.308 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.815 4.714 -0.854 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.518 2.037 -0.683 1.00 0.00 C ATOM 0 H ILE A 41 -3.197 3.356 2.655 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.848 4.239 1.705 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.564 4.483 0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.528 2.263 0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.756 2.220 1.301 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.297 4.357 -1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.862 5.802 -0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.773 4.396 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.462 0.949 -0.665 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.526 2.353 -0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.279 2.396 -1.684 1.00 0.00 H new ATOM 584 N ASP A 42 -2.906 6.777 2.086 1.00 0.00 N ATOM 585 CA ASP A 42 -2.990 8.232 2.129 1.00 0.00 C ATOM 586 C ASP A 42 -2.078 8.797 3.213 1.00 0.00 C ATOM 587 O ASP A 42 -1.228 9.646 2.945 1.00 0.00 O ATOM 588 CB ASP A 42 -4.433 8.674 2.378 1.00 0.00 C ATOM 589 CG ASP A 42 -4.600 10.178 2.301 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.396 10.742 1.205 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.932 10.793 3.336 1.00 0.00 O ATOM 0 H ASP A 42 -3.742 6.296 2.418 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.661 8.619 1.164 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.086 8.201 1.645 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.752 8.326 3.360 1.00 0.00 H new ATOM 596 N LYS A 43 -2.261 8.321 4.440 1.00 0.00 N ATOM 597 CA LYS A 43 -1.455 8.777 5.567 1.00 0.00 C ATOM 598 C LYS A 43 0.026 8.795 5.204 1.00 0.00 C ATOM 599 O LYS A 43 0.701 9.813 5.361 1.00 0.00 O ATOM 600 CB LYS A 43 -1.682 7.875 6.782 1.00 0.00 C ATOM 601 CG LYS A 43 -3.095 7.945 7.336 1.00 0.00 C ATOM 602 CD LYS A 43 -3.341 9.251 8.071 1.00 0.00 C ATOM 603 CE LYS A 43 -2.810 9.198 9.495 1.00 0.00 C ATOM 604 NZ LYS A 43 -3.486 8.144 10.300 1.00 0.00 N ATOM 0 H LYS A 43 -2.961 7.619 4.680 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.763 9.793 5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.460 6.844 6.505 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.979 8.153 7.567 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.812 7.844 6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.263 7.108 8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.861 10.068 7.533 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.410 9.464 8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.737 9.008 9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.953 10.167 9.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.450 8.400 11.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.478 8.060 9.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.003 7.234 10.156 1.00 0.00 H new ATOM 744 N CYS A 51 8.139 -1.613 -0.905 1.00 0.00 N ATOM 745 CA CYS A 51 7.165 -1.969 0.120 1.00 0.00 C ATOM 746 C CYS A 51 7.569 -1.399 1.476 1.00 0.00 C ATOM 747 O CYS A 51 8.666 -1.646 1.980 1.00 0.00 O ATOM 748 CB CYS A 51 7.025 -3.489 0.214 1.00 0.00 C ATOM 749 SG CYS A 51 5.576 -4.045 1.167 1.00 0.00 S ATOM 0 HA CYS A 51 6.204 -1.539 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.963 -3.900 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.926 -3.898 0.671 1.00 0.00 H new ATOM 0 HG CYS A 51 5.169 -5.191 0.708 1.00 0.00 H new ATOM 754 N PRO A 52 6.664 -0.617 2.083 1.00 0.00 N ATOM 755 CA PRO A 52 6.903 0.003 3.390 1.00 0.00 C ATOM 756 C PRO A 52 6.925 -1.019 4.522 1.00 0.00 C ATOM 757 O PRO A 52 7.304 -0.701 5.649 1.00 0.00 O ATOM 758 CB PRO A 52 5.716 0.956 3.552 1.00 0.00 C ATOM 759 CG PRO A 52 4.640 0.368 2.705 1.00 0.00 C ATOM 760 CD PRO A 52 5.337 -0.280 1.541 1.00 0.00 C ATOM 0 HA PRO A 52 7.874 0.497 3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.405 1.027 4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.970 1.964 3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.057 -0.362 3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.946 1.137 2.366 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.806 -1.168 1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.411 0.396 0.689 1.00 0.00 H new ATOM 768 N ILE A 53 6.516 -2.245 4.213 1.00 0.00 N ATOM 769 CA ILE A 53 6.491 -3.313 5.205 1.00 0.00 C ATOM 770 C ILE A 53 7.761 -4.154 5.140 1.00 0.00 C ATOM 771 O ILE A 53 8.538 -4.200 6.094 1.00 0.00 O ATOM 772 CB ILE A 53 5.270 -4.231 5.012 1.00 0.00 C ATOM 773 CG1 ILE A 53 3.982 -3.405 4.981 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.210 -5.272 6.120 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.515 -2.962 6.350 1.00 0.00 C ATOM 0 H ILE A 53 6.198 -2.523 3.285 1.00 0.00 H new ATOM 0 HA ILE A 53 6.425 -2.835 6.182 1.00 0.00 H new ATOM 0 HB ILE A 53 5.371 -4.748 4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.139 -2.525 4.357 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.194 -3.993 4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.342 -5.913 5.970 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.116 -5.877 6.100 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.129 -4.772 7.085 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.598 -2.382 6.251 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.325 -3.838 6.971 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.285 -2.347 6.816 1.00 0.00 H new ATOM 787 N CYS A 54 7.967 -4.817 4.007 1.00 0.00 N ATOM 788 CA CYS A 54 9.143 -5.656 3.814 1.00 0.00 C ATOM 789 C CYS A 54 10.390 -4.983 4.382 1.00 0.00 C ATOM 790 O CYS A 54 11.321 -5.654 4.827 1.00 0.00 O ATOM 791 CB CYS A 54 9.344 -5.956 2.327 1.00 0.00 C ATOM 792 SG CYS A 54 8.091 -7.071 1.618 1.00 0.00 S ATOM 0 H CYS A 54 7.334 -4.789 3.208 1.00 0.00 H new ATOM 0 HA CYS A 54 8.982 -6.593 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.334 -5.017 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.330 -6.399 2.187 1.00 0.00 H new ATOM 0 HG CYS A 54 8.344 -7.263 0.357 1.00 0.00 H new ATOM 797 N ARG A 55 10.399 -3.655 4.362 1.00 0.00 N ATOM 798 CA ARG A 55 11.531 -2.891 4.874 1.00 0.00 C ATOM 799 C ARG A 55 12.005 -3.452 6.211 1.00 0.00 C ATOM 800 O ARG A 55 13.189 -3.740 6.391 1.00 0.00 O ATOM 801 CB ARG A 55 11.150 -1.418 5.032 1.00 0.00 C ATOM 802 CG ARG A 55 11.193 -0.634 3.731 1.00 0.00 C ATOM 803 CD ARG A 55 10.755 0.808 3.934 1.00 0.00 C ATOM 804 NE ARG A 55 11.867 1.665 4.337 1.00 0.00 N ATOM 805 CZ ARG A 55 11.755 2.976 4.519 1.00 0.00 C ATOM 806 NH1 ARG A 55 10.588 3.577 4.335 1.00 0.00 N ATOM 807 NH2 ARG A 55 12.813 3.689 4.886 1.00 0.00 N ATOM 0 H ARG A 55 9.636 -3.085 3.997 1.00 0.00 H new ATOM 0 HA ARG A 55 12.347 -2.973 4.156 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.146 -1.354 5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.825 -0.952 5.749 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.205 -0.654 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.546 -1.112 2.996 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.320 1.189 3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.974 0.846 4.693 1.00 0.00 H new ATOM 0 HE ARG A 55 12.779 1.233 4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.773 3.033 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.505 4.584 4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.713 3.230 5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.726 4.696 5.026 1.00 0.00 H new