USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 302 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 35 CYS SG : rot -110:sc= 0.213 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.424 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -7.51! C(o=-7.5!,f=-11!) USER MOD Set 1.4: A 53 CYS SG : rot 56:sc= 0.209 USER MOD Set 2.1: A 18 CYS SG : rot 146:sc= 0.243 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -1.06 USER MOD Set 2.3: A 42 CYS SG : rot -125:sc= 0.392 USER MOD Set 2.4: A 45 HIS : no HD1:sc= -0.177 K(o=-0.6,f=-1.4) USER MOD Single : A 20 GLN : amide:sc= -0.88 K(o=-0.88,f=-2.6!) USER MOD Single : A 22 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.2!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.41) USER MOD Single : A 30 GLN : amide:sc= 0.287 X(o=0.29,f=0) USER MOD Single : A 34 SER OG : rot -80:sc= 1.29 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.671 K(o=-0.67,f=-4.1!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.143 -13.266 2.919 1.00 0.00 N ATOM 233 CA ARG A 17 -8.640 -12.744 4.184 1.00 0.00 C ATOM 234 C ARG A 17 -7.332 -11.985 3.977 1.00 0.00 C ATOM 235 O ARG A 17 -6.568 -12.281 3.058 1.00 0.00 O ATOM 236 CB ARG A 17 -8.427 -13.883 5.183 1.00 0.00 C ATOM 237 CG ARG A 17 -9.674 -14.717 5.429 1.00 0.00 C ATOM 238 CD ARG A 17 -9.573 -15.499 6.729 1.00 0.00 C ATOM 239 NE ARG A 17 -10.887 -15.878 7.244 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.080 -16.405 8.448 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.051 -16.614 9.257 1.00 0.00 N ATOM 242 NH2 ARG A 17 -12.306 -16.723 8.844 1.00 0.00 N ATOM 0 HA ARG A 17 -9.383 -12.054 4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.632 -14.533 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.086 -13.465 6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.548 -14.066 5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.821 -15.407 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.975 -16.396 6.567 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.051 -14.898 7.474 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.700 -15.730 6.646 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.108 -16.370 8.956 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.203 -17.019 10.181 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.100 -16.563 8.224 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.454 -17.128 9.768 1.00 0.00 H new ATOM 256 N CYS A 18 -7.081 -11.004 4.838 1.00 0.00 N ATOM 257 CA CYS A 18 -5.868 -10.201 4.750 1.00 0.00 C ATOM 258 C CYS A 18 -4.626 -11.087 4.769 1.00 0.00 C ATOM 259 O CYS A 18 -4.697 -12.266 5.119 1.00 0.00 O ATOM 260 CB CYS A 18 -5.810 -9.199 5.905 1.00 0.00 C ATOM 261 SG CYS A 18 -4.484 -7.959 5.748 1.00 0.00 S ATOM 0 H CYS A 18 -7.702 -10.746 5.605 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.890 -9.657 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.768 -8.684 5.974 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.674 -9.745 6.839 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.885 -6.829 6.250 1.00 0.00 H new ATOM 266 N PHE A 19 -3.490 -10.512 4.390 1.00 0.00 N ATOM 267 CA PHE A 19 -2.232 -11.250 4.362 1.00 0.00 C ATOM 268 C PHE A 19 -1.383 -10.923 5.587 1.00 0.00 C ATOM 269 O PHE A 19 -0.288 -11.460 5.756 1.00 0.00 O ATOM 270 CB PHE A 19 -1.453 -10.924 3.085 1.00 0.00 C ATOM 271 CG PHE A 19 0.036 -10.903 3.281 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.641 -9.878 3.989 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.831 -11.909 2.756 1.00 0.00 C ATOM 274 CE1 PHE A 19 2.011 -9.856 4.170 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.202 -11.893 2.933 1.00 0.00 C ATOM 276 CZ PHE A 19 2.792 -10.865 3.642 1.00 0.00 C ATOM 0 H PHE A 19 -3.414 -9.538 4.098 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.464 -12.315 4.376 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.701 -11.660 2.320 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.776 -9.953 2.710 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.035 -9.086 4.405 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.374 -12.715 2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.470 -9.051 4.724 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.810 -12.683 2.518 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.863 -10.850 3.783 1.00 0.00 H new ATOM 286 N GLN A 20 -1.896 -10.039 6.436 1.00 0.00 N ATOM 287 CA GLN A 20 -1.184 -9.640 7.645 1.00 0.00 C ATOM 288 C GLN A 20 -2.014 -9.939 8.889 1.00 0.00 C ATOM 289 O GLN A 20 -1.492 -10.421 9.895 1.00 0.00 O ATOM 290 CB GLN A 20 -0.841 -8.150 7.591 1.00 0.00 C ATOM 291 CG GLN A 20 0.333 -7.764 8.477 1.00 0.00 C ATOM 292 CD GLN A 20 1.635 -8.395 8.027 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.838 -9.601 8.173 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.528 -7.581 7.475 1.00 0.00 N ATOM 0 H GLN A 20 -2.801 -9.586 6.310 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.260 -10.216 7.700 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.614 -7.875 6.561 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.716 -7.573 7.890 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.441 -6.679 8.479 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.123 -8.065 9.503 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.319 -6.588 7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.423 -7.949 7.153 1.00 0.00 H new ATOM 303 N CYS A 21 -3.308 -9.649 8.814 1.00 0.00 N ATOM 304 CA CYS A 21 -4.211 -9.886 9.934 1.00 0.00 C ATOM 305 C CYS A 21 -5.215 -10.986 9.601 1.00 0.00 C ATOM 306 O CYS A 21 -5.981 -11.421 10.460 1.00 0.00 O ATOM 307 CB CYS A 21 -4.952 -8.598 10.299 1.00 0.00 C ATOM 308 SG CYS A 21 -6.044 -7.970 8.984 1.00 0.00 S ATOM 0 H CYS A 21 -3.755 -9.249 7.989 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.615 -10.209 10.787 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.546 -8.775 11.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.221 -7.829 10.547 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.365 -7.834 7.884 1.00 0.00 H new ATOM 313 N GLN A 22 -5.203 -11.431 8.348 1.00 0.00 N ATOM 314 CA GLN A 22 -6.112 -12.480 7.902 1.00 0.00 C ATOM 315 C GLN A 22 -7.550 -12.156 8.293 1.00 0.00 C ATOM 316 O GLN A 22 -8.286 -13.022 8.767 1.00 0.00 O ATOM 317 CB GLN A 22 -5.700 -13.828 8.497 1.00 0.00 C ATOM 318 CG GLN A 22 -4.343 -14.316 8.015 1.00 0.00 C ATOM 319 CD GLN A 22 -3.206 -13.422 8.470 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.088 -13.102 9.653 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.362 -13.014 7.530 1.00 0.00 N ATOM 0 H GLN A 22 -4.574 -11.082 7.625 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.055 -12.538 6.815 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.682 -13.746 9.584 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.455 -14.573 8.246 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.174 -15.328 8.382 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.346 -14.368 6.926 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.498 -13.304 6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.577 -12.411 7.776 1.00 0.00 H new ATOM 330 N THR A 23 -7.945 -10.903 8.092 1.00 0.00 N ATOM 331 CA THR A 23 -9.295 -10.464 8.425 1.00 0.00 C ATOM 332 C THR A 23 -10.243 -10.662 7.248 1.00 0.00 C ATOM 333 O THR A 23 -9.871 -10.447 6.094 1.00 0.00 O ATOM 334 CB THR A 23 -9.317 -8.982 8.843 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.509 -8.699 9.584 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.243 -8.075 7.625 1.00 0.00 C ATOM 0 H THR A 23 -7.349 -10.174 7.700 1.00 0.00 H new ATOM 0 HA THR A 23 -9.628 -11.075 9.264 1.00 0.00 H new ATOM 0 HB THR A 23 -8.446 -8.792 9.471 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.514 -7.755 9.847 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.260 -7.033 7.945 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.320 -8.272 7.080 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.096 -8.269 6.975 1.00 0.00 H new ATOM 344 N LYS A 24 -11.471 -11.073 7.546 1.00 0.00 N ATOM 345 CA LYS A 24 -12.475 -11.299 6.513 1.00 0.00 C ATOM 346 C LYS A 24 -12.623 -10.070 5.621 1.00 0.00 C ATOM 347 O LYS A 24 -12.940 -8.979 6.097 1.00 0.00 O ATOM 348 CB LYS A 24 -13.823 -11.646 7.150 1.00 0.00 C ATOM 349 CG LYS A 24 -14.363 -10.557 8.061 1.00 0.00 C ATOM 350 CD LYS A 24 -15.353 -11.115 9.070 1.00 0.00 C ATOM 351 CE LYS A 24 -15.570 -10.153 10.228 1.00 0.00 C ATOM 352 NZ LYS A 24 -16.507 -10.709 11.243 1.00 0.00 N ATOM 0 H LYS A 24 -11.795 -11.257 8.496 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.145 -12.136 5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.549 -11.841 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.719 -12.568 7.722 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.537 -10.078 8.587 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.848 -9.787 7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.305 -11.313 8.577 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.987 -12.068 9.451 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.613 -9.931 10.700 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.964 -9.210 9.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -16.629 -10.024 12.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.428 -10.897 10.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.119 -11.595 11.624 1.00 0.00 H new ATOM 366 N LEU A 25 -12.394 -10.254 4.326 1.00 0.00 N ATOM 367 CA LEU A 25 -12.504 -9.161 3.367 1.00 0.00 C ATOM 368 C LEU A 25 -13.806 -9.257 2.578 1.00 0.00 C ATOM 369 O LEU A 25 -14.027 -10.217 1.842 1.00 0.00 O ATOM 370 CB LEU A 25 -11.312 -9.176 2.408 1.00 0.00 C ATOM 371 CG LEU A 25 -9.929 -9.246 3.057 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.878 -9.644 2.033 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.573 -7.913 3.699 1.00 0.00 C ATOM 0 H LEU A 25 -12.131 -11.150 3.916 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.505 -8.223 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.421 -10.029 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.357 -8.279 1.791 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.953 -10.007 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.901 -9.689 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.124 -10.622 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.855 -8.907 1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.586 -7.981 4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.567 -7.133 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.310 -7.669 4.464 1.00 0.00 H new ATOM 385 N GLU A 26 -14.663 -8.253 2.737 1.00 0.00 N ATOM 386 CA GLU A 26 -15.943 -8.225 2.039 1.00 0.00 C ATOM 387 C GLU A 26 -15.738 -8.216 0.527 1.00 0.00 C ATOM 388 O GLU A 26 -14.697 -7.780 0.033 1.00 0.00 O ATOM 389 CB GLU A 26 -16.753 -6.997 2.462 1.00 0.00 C ATOM 390 CG GLU A 26 -17.189 -7.027 3.917 1.00 0.00 C ATOM 391 CD GLU A 26 -16.143 -6.451 4.851 1.00 0.00 C ATOM 392 OE1 GLU A 26 -15.520 -5.432 4.487 1.00 0.00 O ATOM 393 OE2 GLU A 26 -15.947 -7.019 5.946 1.00 0.00 O ATOM 0 H GLU A 26 -14.494 -7.449 3.342 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.494 -9.126 2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.156 -6.101 2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.636 -6.919 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.117 -6.465 4.026 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.403 -8.056 4.207 1.00 0.00 H new ATOM 400 N LEU A 27 -16.736 -8.702 -0.202 1.00 0.00 N ATOM 401 CA LEU A 27 -16.666 -8.751 -1.659 1.00 0.00 C ATOM 402 C LEU A 27 -16.008 -7.493 -2.215 1.00 0.00 C ATOM 403 O LEU A 27 -15.052 -7.569 -2.987 1.00 0.00 O ATOM 404 CB LEU A 27 -18.068 -8.912 -2.251 1.00 0.00 C ATOM 405 CG LEU A 27 -18.165 -9.749 -3.527 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.379 -9.097 -4.654 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.666 -11.164 -3.276 1.00 0.00 C ATOM 0 H LEU A 27 -17.603 -9.068 0.191 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.058 -9.611 -1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.711 -9.363 -1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.469 -7.920 -2.460 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.212 -9.802 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.460 -9.707 -5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.782 -8.104 -4.851 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.331 -9.013 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.742 -11.745 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.625 -11.131 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.272 -11.631 -2.500 1.00 0.00 H new ATOM 419 N VAL A 28 -16.525 -6.335 -1.817 1.00 0.00 N ATOM 420 CA VAL A 28 -15.986 -5.059 -2.273 1.00 0.00 C ATOM 421 C VAL A 28 -14.545 -4.875 -1.810 1.00 0.00 C ATOM 422 O VAL A 28 -13.733 -4.265 -2.505 1.00 0.00 O ATOM 423 CB VAL A 28 -16.832 -3.878 -1.764 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.949 -3.919 -0.248 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.234 -2.557 -2.225 1.00 0.00 C ATOM 0 H VAL A 28 -17.317 -6.254 -1.179 1.00 0.00 H new ATOM 0 HA VAL A 28 -16.016 -5.074 -3.362 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.834 -3.964 -2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.550 -3.076 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.425 -4.851 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.955 -3.859 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.845 -1.733 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.221 -2.461 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.208 -2.530 -3.314 1.00 0.00 H new ATOM 435 N GLN A 29 -14.235 -5.407 -0.632 1.00 0.00 N ATOM 436 CA GLN A 29 -12.891 -5.301 -0.076 1.00 0.00 C ATOM 437 C GLN A 29 -11.900 -6.130 -0.886 1.00 0.00 C ATOM 438 O GLN A 29 -10.993 -5.588 -1.518 1.00 0.00 O ATOM 439 CB GLN A 29 -12.883 -5.757 1.384 1.00 0.00 C ATOM 440 CG GLN A 29 -13.139 -4.632 2.374 1.00 0.00 C ATOM 441 CD GLN A 29 -12.214 -3.449 2.165 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.663 -2.335 1.897 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.913 -3.686 2.288 1.00 0.00 N ATOM 0 H GLN A 29 -14.896 -5.915 -0.044 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.586 -4.256 -0.124 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.641 -6.528 1.519 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.919 -6.215 1.608 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.173 -4.300 2.282 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.015 -5.011 3.389 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.585 -4.626 2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.242 -2.928 2.159 1.00 0.00 H new ATOM 452 N GLN A 30 -12.079 -7.447 -0.862 1.00 0.00 N ATOM 453 CA GLN A 30 -11.199 -8.351 -1.594 1.00 0.00 C ATOM 454 C GLN A 30 -10.677 -7.691 -2.866 1.00 0.00 C ATOM 455 O GLN A 30 -9.526 -7.892 -3.252 1.00 0.00 O ATOM 456 CB GLN A 30 -11.937 -9.644 -1.941 1.00 0.00 C ATOM 457 CG GLN A 30 -12.242 -10.515 -0.733 1.00 0.00 C ATOM 458 CD GLN A 30 -13.150 -11.682 -1.068 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.743 -12.625 -1.748 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.388 -11.625 -0.592 1.00 0.00 N ATOM 0 H GLN A 30 -12.825 -7.912 -0.344 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.348 -8.587 -0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.871 -9.395 -2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.337 -10.216 -2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.308 -10.894 -0.318 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.710 -9.906 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.683 -10.825 -0.033 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.044 -12.382 -0.785 1.00 0.00 H new ATOM 469 N GLU A 31 -11.531 -6.904 -3.512 1.00 0.00 N ATOM 470 CA GLU A 31 -11.156 -6.216 -4.741 1.00 0.00 C ATOM 471 C GLU A 31 -10.254 -5.022 -4.443 1.00 0.00 C ATOM 472 O GLU A 31 -9.159 -4.903 -4.994 1.00 0.00 O ATOM 473 CB GLU A 31 -12.404 -5.752 -5.494 1.00 0.00 C ATOM 474 CG GLU A 31 -13.099 -6.862 -6.264 1.00 0.00 C ATOM 475 CD GLU A 31 -14.272 -6.358 -7.083 1.00 0.00 C ATOM 476 OE1 GLU A 31 -15.372 -6.206 -6.512 1.00 0.00 O ATOM 477 OE2 GLU A 31 -14.090 -6.117 -8.295 1.00 0.00 O ATOM 0 H GLU A 31 -12.487 -6.727 -3.205 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.605 -6.918 -5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.107 -5.320 -4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.125 -4.959 -6.188 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.380 -7.346 -6.925 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.449 -7.621 -5.564 1.00 0.00 H new ATOM 484 N LEU A 32 -10.723 -4.138 -3.568 1.00 0.00 N ATOM 485 CA LEU A 32 -9.961 -2.952 -3.196 1.00 0.00 C ATOM 486 C LEU A 32 -8.659 -3.337 -2.500 1.00 0.00 C ATOM 487 O LEU A 32 -7.570 -3.084 -3.014 1.00 0.00 O ATOM 488 CB LEU A 32 -10.794 -2.052 -2.282 1.00 0.00 C ATOM 489 CG LEU A 32 -11.723 -1.060 -2.982 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.826 -1.796 -3.727 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.316 -0.084 -1.977 1.00 0.00 C ATOM 0 H LEU A 32 -11.627 -4.221 -3.103 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.717 -2.407 -4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.396 -2.686 -1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.114 -1.492 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.138 -0.494 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.477 -1.074 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.384 -2.454 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.409 -2.389 -3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.975 0.615 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.886 -0.634 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.513 0.468 -1.488 1.00 0.00 H new ATOM 503 N GLY A 33 -8.780 -3.953 -1.328 1.00 0.00 N ATOM 504 CA GLY A 33 -7.606 -4.365 -0.582 1.00 0.00 C ATOM 505 C GLY A 33 -6.494 -4.868 -1.481 1.00 0.00 C ATOM 506 O GLY A 33 -5.318 -4.607 -1.231 1.00 0.00 O ATOM 0 H GLY A 33 -9.670 -4.174 -0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.240 -3.524 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.883 -5.150 0.121 1.00 0.00 H new ATOM 510 N SER A 34 -6.867 -5.593 -2.531 1.00 0.00 N ATOM 511 CA SER A 34 -5.892 -6.139 -3.468 1.00 0.00 C ATOM 512 C SER A 34 -4.753 -5.151 -3.703 1.00 0.00 C ATOM 513 O SER A 34 -4.914 -3.944 -3.521 1.00 0.00 O ATOM 514 CB SER A 34 -6.567 -6.482 -4.798 1.00 0.00 C ATOM 515 OG SER A 34 -6.678 -5.336 -5.624 1.00 0.00 O ATOM 0 H SER A 34 -7.837 -5.816 -2.754 1.00 0.00 H new ATOM 0 HA SER A 34 -5.478 -7.049 -3.034 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.992 -7.251 -5.313 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.558 -6.896 -4.610 1.00 0.00 H new ATOM 0 HG SER A 34 -7.448 -4.801 -5.339 1.00 0.00 H new ATOM 521 N CYS A 35 -3.600 -5.673 -4.109 1.00 0.00 N ATOM 522 CA CYS A 35 -2.432 -4.840 -4.369 1.00 0.00 C ATOM 523 C CYS A 35 -1.796 -5.199 -5.709 1.00 0.00 C ATOM 524 O CYS A 35 -2.265 -6.095 -6.411 1.00 0.00 O ATOM 525 CB CYS A 35 -1.406 -4.999 -3.246 1.00 0.00 C ATOM 526 SG CYS A 35 -0.367 -3.528 -2.975 1.00 0.00 S ATOM 0 H CYS A 35 -3.450 -6.670 -4.265 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.759 -3.801 -4.408 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.930 -5.236 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.762 -5.848 -3.474 1.00 0.00 H new ATOM 0 HG CYS A 35 0.850 -3.780 -3.358 1.00 0.00 H new ATOM 531 N ARG A 36 -0.725 -4.494 -6.057 1.00 0.00 N ATOM 532 CA ARG A 36 -0.024 -4.737 -7.312 1.00 0.00 C ATOM 533 C ARG A 36 1.023 -5.834 -7.147 1.00 0.00 C ATOM 534 O ARG A 36 1.227 -6.653 -8.044 1.00 0.00 O ATOM 535 CB ARG A 36 0.642 -3.451 -7.806 1.00 0.00 C ATOM 536 CG ARG A 36 -0.251 -2.226 -7.709 1.00 0.00 C ATOM 537 CD ARG A 36 0.105 -1.192 -8.765 1.00 0.00 C ATOM 538 NE ARG A 36 -1.049 -0.385 -9.153 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.442 0.700 -8.495 1.00 0.00 C ATOM 540 NH1 ARG A 36 -0.776 1.106 -7.423 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.502 1.381 -8.910 1.00 0.00 N ATOM 0 H ARG A 36 -0.323 -3.749 -5.487 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.756 -5.066 -8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.549 -3.276 -7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.948 -3.586 -8.844 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.293 -2.524 -7.827 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.156 -1.783 -6.718 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.891 -0.540 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.507 -1.696 -9.644 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.582 -0.670 -9.974 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.040 0.585 -7.102 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.080 1.939 -6.919 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.016 1.072 -9.735 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.803 2.214 -8.404 1.00 0.00 H new ATOM 555 N CYS A 37 1.684 -5.845 -5.994 1.00 0.00 N ATOM 556 CA CYS A 37 2.711 -6.841 -5.710 1.00 0.00 C ATOM 557 C CYS A 37 2.173 -8.253 -5.924 1.00 0.00 C ATOM 558 O CYS A 37 2.848 -9.105 -6.499 1.00 0.00 O ATOM 559 CB CYS A 37 3.216 -6.688 -4.274 1.00 0.00 C ATOM 560 SG CYS A 37 1.907 -6.782 -3.011 1.00 0.00 S ATOM 0 H CYS A 37 1.527 -5.175 -5.241 1.00 0.00 H new ATOM 0 HA CYS A 37 3.540 -6.679 -6.399 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.954 -7.465 -4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.728 -5.730 -4.180 1.00 0.00 H new ATOM 0 HG CYS A 37 2.433 -6.644 -1.830 1.00 0.00 H new ATOM 565 N GLY A 38 0.952 -8.493 -5.456 1.00 0.00 N ATOM 566 CA GLY A 38 0.344 -9.802 -5.606 1.00 0.00 C ATOM 567 C GLY A 38 -0.295 -10.295 -4.322 1.00 0.00 C ATOM 568 O GLY A 38 -0.419 -11.500 -4.106 1.00 0.00 O ATOM 0 H GLY A 38 0.373 -7.804 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.411 -9.761 -6.391 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.101 -10.516 -5.929 1.00 0.00 H new ATOM 572 N TYR A 39 -0.699 -9.361 -3.468 1.00 0.00 N ATOM 573 CA TYR A 39 -1.324 -9.707 -2.197 1.00 0.00 C ATOM 574 C TYR A 39 -2.521 -8.803 -1.915 1.00 0.00 C ATOM 575 O TYR A 39 -2.605 -7.687 -2.427 1.00 0.00 O ATOM 576 CB TYR A 39 -0.308 -9.598 -1.059 1.00 0.00 C ATOM 577 CG TYR A 39 0.678 -10.743 -1.016 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.807 -10.744 -1.826 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.482 -11.823 -0.165 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.711 -11.788 -1.791 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.381 -12.871 -0.122 1.00 0.00 C ATOM 582 CZ TYR A 39 2.494 -12.849 -0.937 1.00 0.00 C ATOM 583 OH TYR A 39 3.392 -13.891 -0.898 1.00 0.00 O ATOM 0 H TYR A 39 -0.605 -8.359 -3.633 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.677 -10.736 -2.262 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.240 -8.661 -1.161 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.842 -9.553 -0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.981 -9.914 -2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.388 -11.844 0.474 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.583 -11.773 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.213 -13.703 0.546 1.00 0.00 H new ATOM 0 HH TYR A 39 3.093 -14.556 -0.244 1.00 0.00 H new ATOM 593 N VAL A 40 -3.444 -9.294 -1.094 1.00 0.00 N ATOM 594 CA VAL A 40 -4.635 -8.532 -0.741 1.00 0.00 C ATOM 595 C VAL A 40 -4.704 -8.285 0.762 1.00 0.00 C ATOM 596 O VAL A 40 -4.663 -9.222 1.559 1.00 0.00 O ATOM 597 CB VAL A 40 -5.919 -9.256 -1.189 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.151 -8.474 -0.761 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.910 -9.471 -2.695 1.00 0.00 C ATOM 0 H VAL A 40 -3.389 -10.216 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.564 -7.577 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.953 -10.232 -0.705 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.048 -9.001 -1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.161 -8.377 0.325 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.128 -7.483 -1.214 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.824 -9.984 -2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.852 -8.507 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.047 -10.077 -2.971 1.00 0.00 H new ATOM 609 N PHE A 41 -4.808 -7.016 1.143 1.00 0.00 N ATOM 610 CA PHE A 41 -4.881 -6.644 2.551 1.00 0.00 C ATOM 611 C PHE A 41 -6.153 -5.852 2.839 1.00 0.00 C ATOM 612 O PHE A 41 -6.706 -5.200 1.953 1.00 0.00 O ATOM 613 CB PHE A 41 -3.654 -5.821 2.948 1.00 0.00 C ATOM 614 CG PHE A 41 -2.398 -6.235 2.235 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.226 -5.955 0.889 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.391 -6.906 2.910 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.072 -6.334 0.230 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.235 -7.287 2.256 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.075 -7.002 0.914 1.00 0.00 C ATOM 0 H PHE A 41 -4.844 -6.228 0.496 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.902 -7.560 3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.850 -4.769 2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.498 -5.911 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.003 -5.435 0.349 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.511 -7.134 3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.950 -6.108 -0.819 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.543 -7.808 2.794 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.827 -7.301 0.401 1.00 0.00 H new ATOM 629 N CYS A 42 -6.612 -5.913 4.085 1.00 0.00 N ATOM 630 CA CYS A 42 -7.819 -5.203 4.491 1.00 0.00 C ATOM 631 C CYS A 42 -7.716 -3.718 4.154 1.00 0.00 C ATOM 632 O CYS A 42 -6.735 -3.273 3.560 1.00 0.00 O ATOM 633 CB CYS A 42 -8.060 -5.382 5.991 1.00 0.00 C ATOM 634 SG CYS A 42 -6.664 -4.855 7.036 1.00 0.00 S ATOM 0 H CYS A 42 -6.166 -6.447 4.831 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.661 -5.624 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.947 -4.816 6.276 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.274 -6.432 6.191 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.302 -5.839 7.805 1.00 0.00 H new ATOM 639 N MET A 43 -8.736 -2.958 4.539 1.00 0.00 N ATOM 640 CA MET A 43 -8.760 -1.523 4.279 1.00 0.00 C ATOM 641 C MET A 43 -7.791 -0.788 5.200 1.00 0.00 C ATOM 642 O MET A 43 -7.648 0.433 5.120 1.00 0.00 O ATOM 643 CB MET A 43 -10.175 -0.973 4.464 1.00 0.00 C ATOM 644 CG MET A 43 -10.377 0.404 3.853 1.00 0.00 C ATOM 645 SD MET A 43 -11.669 1.350 4.682 1.00 0.00 S ATOM 646 CE MET A 43 -10.780 1.953 6.115 1.00 0.00 C ATOM 0 H MET A 43 -9.556 -3.311 5.032 1.00 0.00 H new ATOM 0 HA MET A 43 -8.447 -1.360 3.248 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.887 -1.667 4.018 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.401 -0.925 5.529 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.440 0.959 3.899 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.631 0.295 2.799 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.447 2.558 6.729 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.416 1.108 6.699 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.935 2.561 5.790 1.00 0.00 H new ATOM 656 N LEU A 44 -7.130 -1.537 6.075 1.00 0.00 N ATOM 657 CA LEU A 44 -6.174 -0.957 7.012 1.00 0.00 C ATOM 658 C LEU A 44 -4.741 -1.230 6.568 1.00 0.00 C ATOM 659 O LEU A 44 -3.848 -0.407 6.775 1.00 0.00 O ATOM 660 CB LEU A 44 -6.401 -1.519 8.417 1.00 0.00 C ATOM 661 CG LEU A 44 -7.839 -1.470 8.935 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.061 -2.537 9.996 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.160 -0.089 9.489 1.00 0.00 C ATOM 0 H LEU A 44 -7.238 -2.548 6.155 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.330 0.122 7.029 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.066 -2.556 8.430 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.766 -0.970 9.113 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.512 -1.670 8.101 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.090 -2.487 10.353 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.873 -3.521 9.567 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.379 -2.369 10.830 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.187 -0.073 9.853 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.481 0.141 10.310 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.042 0.655 8.701 1.00 0.00 H new ATOM 675 N HIS A 45 -4.528 -2.390 5.955 1.00 0.00 N ATOM 676 CA HIS A 45 -3.203 -2.770 5.478 1.00 0.00 C ATOM 677 C HIS A 45 -3.112 -2.636 3.961 1.00 0.00 C ATOM 678 O HIS A 45 -2.023 -2.679 3.389 1.00 0.00 O ATOM 679 CB HIS A 45 -2.881 -4.205 5.896 1.00 0.00 C ATOM 680 CG HIS A 45 -2.585 -4.353 7.357 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.153 -5.332 8.144 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.776 -3.638 8.172 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.706 -5.213 9.381 1.00 0.00 C ATOM 684 NE2 HIS A 45 -1.868 -4.193 9.425 1.00 0.00 N ATOM 0 H HIS A 45 -5.255 -3.083 5.777 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.474 -2.096 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.723 -4.847 5.638 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.024 -4.558 5.323 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.171 -2.789 7.890 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.979 -5.843 10.215 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.370 -3.870 10.255 1.00 0.00 H new ATOM 692 N ARG A 46 -4.262 -2.475 3.316 1.00 0.00 N ATOM 693 CA ARG A 46 -4.312 -2.337 1.866 1.00 0.00 C ATOM 694 C ARG A 46 -3.158 -1.475 1.361 1.00 0.00 C ATOM 695 O ARG A 46 -2.595 -1.734 0.297 1.00 0.00 O ATOM 696 CB ARG A 46 -5.646 -1.723 1.436 1.00 0.00 C ATOM 697 CG ARG A 46 -6.047 -0.505 2.252 1.00 0.00 C ATOM 698 CD ARG A 46 -7.097 0.327 1.532 1.00 0.00 C ATOM 699 NE ARG A 46 -6.517 1.137 0.465 1.00 0.00 N ATOM 700 CZ ARG A 46 -7.226 1.657 -0.531 1.00 0.00 C ATOM 701 NH1 ARG A 46 -8.534 1.454 -0.594 1.00 0.00 N ATOM 702 NH2 ARG A 46 -6.625 2.383 -1.465 1.00 0.00 N ATOM 0 H ARG A 46 -5.172 -2.437 3.775 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.219 -3.331 1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.585 -1.441 0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.427 -2.478 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.435 -0.825 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.168 0.108 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.858 -0.332 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.598 0.977 2.249 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.513 1.313 0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.999 0.897 0.123 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.076 1.854 -1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.619 2.542 -1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.169 2.782 -2.230 1.00 0.00 H new ATOM 716 N LEU A 47 -2.810 -0.451 2.133 1.00 0.00 N ATOM 717 CA LEU A 47 -1.723 0.449 1.765 1.00 0.00 C ATOM 718 C LEU A 47 -0.414 -0.316 1.602 1.00 0.00 C ATOM 719 O LEU A 47 -0.200 -1.366 2.208 1.00 0.00 O ATOM 720 CB LEU A 47 -1.560 1.542 2.822 1.00 0.00 C ATOM 721 CG LEU A 47 -2.718 2.532 2.949 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.838 3.034 4.379 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.531 3.697 1.987 1.00 0.00 C ATOM 0 H LEU A 47 -3.265 -0.224 3.017 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.974 0.910 0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.410 1.064 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.652 2.103 2.599 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.642 2.016 2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.668 3.737 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.019 2.191 5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.913 3.534 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.364 4.392 2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.598 4.212 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.496 3.322 0.964 1.00 0.00 H new ATOM 735 N PRO A 48 0.486 0.221 0.764 1.00 0.00 N ATOM 736 CA PRO A 48 1.791 -0.393 0.504 1.00 0.00 C ATOM 737 C PRO A 48 2.721 -0.313 1.711 1.00 0.00 C ATOM 738 O PRO A 48 3.324 -1.309 2.107 1.00 0.00 O ATOM 739 CB PRO A 48 2.349 0.436 -0.656 1.00 0.00 C ATOM 740 CG PRO A 48 1.670 1.757 -0.538 1.00 0.00 C ATOM 741 CD PRO A 48 0.298 1.471 0.008 1.00 0.00 C ATOM 0 HA PRO A 48 1.703 -1.457 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.432 0.539 -0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.137 -0.034 -1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.223 2.422 0.125 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.609 2.252 -1.507 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.056 2.279 0.649 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.435 1.352 -0.790 1.00 0.00 H new ATOM 749 N GLU A 49 2.830 0.879 2.289 1.00 0.00 N ATOM 750 CA GLU A 49 3.687 1.087 3.451 1.00 0.00 C ATOM 751 C GLU A 49 3.266 0.184 4.606 1.00 0.00 C ATOM 752 O GLU A 49 4.085 -0.187 5.447 1.00 0.00 O ATOM 753 CB GLU A 49 3.640 2.552 3.891 1.00 0.00 C ATOM 754 CG GLU A 49 2.275 2.994 4.390 1.00 0.00 C ATOM 755 CD GLU A 49 1.408 3.570 3.286 1.00 0.00 C ATOM 756 OE1 GLU A 49 1.710 3.314 2.102 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.430 4.276 3.607 1.00 0.00 O ATOM 0 H GLU A 49 2.337 1.714 1.973 1.00 0.00 H new ATOM 0 HA GLU A 49 4.708 0.833 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.375 2.709 4.681 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.933 3.184 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.764 2.143 4.841 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.403 3.741 5.173 1.00 0.00 H new ATOM 764 N GLN A 50 1.984 -0.165 4.641 1.00 0.00 N ATOM 765 CA GLN A 50 1.454 -1.023 5.693 1.00 0.00 C ATOM 766 C GLN A 50 2.089 -2.409 5.636 1.00 0.00 C ATOM 767 O GLN A 50 2.451 -2.980 6.666 1.00 0.00 O ATOM 768 CB GLN A 50 -0.066 -1.139 5.569 1.00 0.00 C ATOM 769 CG GLN A 50 -0.807 0.128 5.964 1.00 0.00 C ATOM 770 CD GLN A 50 -0.782 0.377 7.459 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.033 -0.196 8.182 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.677 1.237 7.931 1.00 0.00 N ATOM 0 H GLN A 50 1.293 0.134 3.952 1.00 0.00 H new ATOM 0 HA GLN A 50 1.699 -0.571 6.654 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.320 -1.393 4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.411 -1.962 6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.362 0.980 5.450 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.842 0.059 5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.334 1.689 7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.707 1.445 8.929 1.00 0.00 H new ATOM 781 N HIS A 51 2.219 -2.945 4.427 1.00 0.00 N ATOM 782 CA HIS A 51 2.810 -4.265 4.236 1.00 0.00 C ATOM 783 C HIS A 51 4.162 -4.159 3.537 1.00 0.00 C ATOM 784 O HIS A 51 4.531 -5.025 2.744 1.00 0.00 O ATOM 785 CB HIS A 51 1.870 -5.155 3.422 1.00 0.00 C ATOM 786 CG HIS A 51 1.593 -4.632 2.046 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.486 -3.869 1.740 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.287 -4.766 0.892 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.510 -3.557 0.457 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.593 -4.088 -0.081 1.00 0.00 N ATOM 0 H HIS A 51 1.923 -2.486 3.565 1.00 0.00 H new ATOM 0 HA HIS A 51 2.963 -4.713 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.304 -6.152 3.342 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.927 -5.260 3.959 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.238 -3.589 2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.213 -5.305 0.760 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.230 -2.968 -0.064 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.869 -4.008 -1.060 1.00 0.00 H new ATOM 798 N ASP A 52 4.895 -3.092 3.836 1.00 0.00 N ATOM 799 CA ASP A 52 6.206 -2.873 3.236 1.00 0.00 C ATOM 800 C ASP A 52 6.239 -3.386 1.800 1.00 0.00 C ATOM 801 O ASP A 52 7.201 -4.032 1.382 1.00 0.00 O ATOM 802 CB ASP A 52 7.291 -3.565 4.063 1.00 0.00 C ATOM 803 CG ASP A 52 8.658 -2.944 3.860 1.00 0.00 C ATOM 804 OD1 ASP A 52 8.878 -1.819 4.356 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.509 -3.581 3.204 1.00 0.00 O ATOM 0 H ASP A 52 4.604 -2.365 4.490 1.00 0.00 H new ATOM 0 HA ASP A 52 6.398 -1.800 3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.026 -3.515 5.119 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.331 -4.620 3.794 1.00 0.00 H new ATOM 810 N CYS A 53 5.183 -3.094 1.048 1.00 0.00 N ATOM 811 CA CYS A 53 5.089 -3.526 -0.341 1.00 0.00 C ATOM 812 C CYS A 53 6.463 -3.524 -1.005 1.00 0.00 C ATOM 813 O CYS A 53 7.291 -2.651 -0.743 1.00 0.00 O ATOM 814 CB CYS A 53 4.135 -2.616 -1.117 1.00 0.00 C ATOM 815 SG CYS A 53 3.613 -3.287 -2.728 1.00 0.00 S ATOM 0 H CYS A 53 4.380 -2.559 1.378 1.00 0.00 H new ATOM 0 HA CYS A 53 4.700 -4.544 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.250 -2.432 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.618 -1.652 -1.276 1.00 0.00 H new ATOM 0 HG CYS A 53 3.077 -4.459 -2.557 1.00 0.00 H new ATOM 820 N THR A 54 6.699 -4.509 -1.867 1.00 0.00 N ATOM 821 CA THR A 54 7.972 -4.622 -2.568 1.00 0.00 C ATOM 822 C THR A 54 7.923 -3.909 -3.914 1.00 0.00 C ATOM 823 O THR A 54 8.934 -3.392 -4.390 1.00 0.00 O ATOM 824 CB THR A 54 8.359 -6.096 -2.794 1.00 0.00 C ATOM 825 OG1 THR A 54 9.646 -6.174 -3.417 1.00 0.00 O ATOM 826 CG2 THR A 54 7.326 -6.800 -3.662 1.00 0.00 C ATOM 0 H THR A 54 6.025 -5.240 -2.096 1.00 0.00 H new ATOM 0 HA THR A 54 8.724 -4.149 -1.937 1.00 0.00 H new ATOM 0 HB THR A 54 8.394 -6.593 -1.824 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.886 -7.114 -3.556 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.621 -7.839 -3.808 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.353 -6.764 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.263 -6.302 -4.629 1.00 0.00 H new ATOM 834 N PHE A 55 6.742 -3.884 -4.523 1.00 0.00 N ATOM 835 CA PHE A 55 6.563 -3.233 -5.816 1.00 0.00 C ATOM 836 C PHE A 55 7.171 -1.834 -5.810 1.00 0.00 C ATOM 837 O PHE A 55 7.289 -1.201 -4.760 1.00 0.00 O ATOM 838 CB PHE A 55 5.076 -3.154 -6.168 1.00 0.00 C ATOM 839 CG PHE A 55 4.818 -2.911 -7.628 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.285 -3.799 -8.584 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.108 -1.797 -8.044 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.049 -3.578 -9.928 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.869 -1.570 -9.386 1.00 0.00 C ATOM 844 CZ PHE A 55 4.339 -2.463 -10.329 1.00 0.00 C ATOM 0 H PHE A 55 5.895 -4.307 -4.142 1.00 0.00 H new ATOM 0 HA PHE A 55 7.077 -3.829 -6.570 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.591 -4.084 -5.871 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.615 -2.355 -5.588 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.839 -4.673 -8.276 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.736 -1.097 -7.310 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.419 -4.276 -10.664 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.316 -0.696 -9.697 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.152 -2.290 -11.378 1.00 0.00 H new