USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 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 -120:sc= 0.2 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.115 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -7.92! C(o=-8.2!,f=-10!) USER MOD Set 1.4: A 53 CYS SG : rot 60:sc= -0.39 USER MOD Set 2.1: A 18 CYS SG : rot 151:sc= -0.48 USER MOD Set 2.2: A 21 CYS SG : rot -53:sc= -0.736 USER MOD Set 2.3: A 42 CYS SG : rot -128:sc= 0.912 USER MOD Set 2.4: A 45 HIS : no HD1:sc=-0.00376 K(o=-0.31,f=-1) USER MOD Single : A 20 GLN : amide:sc= -0.398 K(o=-0.4,f=-1.7) USER MOD Single : A 22 GLN :FLIP amide:sc= -1.92 F(o=-3.8!,f=-1.9) 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= -0.558 X(o=-0.56,f=-0.12) USER MOD Single : A 30 GLN : amide:sc= 0.276 X(o=0.28,f=0) USER MOD Single : A 34 SER OG : rot -113:sc= 1.28 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 157:sc= -0.0848 (180deg=-0.486) USER MOD Single : A 50 GLN : amide:sc= 0.949 K(o=0.95,f=-0.91) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.069 -13.316 2.857 1.00 0.00 N ATOM 233 CA ARG A 17 -8.679 -12.678 4.109 1.00 0.00 C ATOM 234 C ARG A 17 -7.323 -11.992 3.970 1.00 0.00 C ATOM 235 O ARG A 17 -6.457 -12.449 3.223 1.00 0.00 O ATOM 236 CB ARG A 17 -8.627 -13.709 5.238 1.00 0.00 C ATOM 237 CG ARG A 17 -9.968 -14.364 5.526 1.00 0.00 C ATOM 238 CD ARG A 17 -9.898 -15.259 6.754 1.00 0.00 C ATOM 239 NE ARG A 17 -11.005 -16.211 6.801 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.084 -17.284 6.023 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.126 -17.542 5.143 1.00 0.00 N ATOM 242 NH2 ARG A 17 -12.123 -18.104 6.125 1.00 0.00 N ATOM 0 HA ARG A 17 -9.427 -11.923 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.903 -14.482 4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.267 -13.224 6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.725 -13.595 5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.280 -14.952 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.953 -15.802 6.754 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.911 -14.643 7.653 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.758 -16.042 7.468 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.325 -16.915 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.190 -18.367 4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.861 -17.910 6.801 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.183 -18.928 5.527 1.00 0.00 H new ATOM 256 N CYS A 18 -7.146 -10.891 4.693 1.00 0.00 N ATOM 257 CA CYS A 18 -5.897 -10.140 4.650 1.00 0.00 C ATOM 258 C CYS A 18 -4.696 -11.079 4.703 1.00 0.00 C ATOM 259 O CYS A 18 -4.827 -12.255 5.045 1.00 0.00 O ATOM 260 CB CYS A 18 -5.834 -9.148 5.813 1.00 0.00 C ATOM 261 SG CYS A 18 -4.498 -7.918 5.670 1.00 0.00 S ATOM 0 H CYS A 18 -7.852 -10.499 5.316 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.865 -9.590 3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.788 -8.626 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.705 -9.702 6.743 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.851 -6.822 6.273 1.00 0.00 H new ATOM 266 N PHE A 19 -3.524 -10.553 4.362 1.00 0.00 N ATOM 267 CA PHE A 19 -2.299 -11.343 4.370 1.00 0.00 C ATOM 268 C PHE A 19 -1.465 -11.042 5.612 1.00 0.00 C ATOM 269 O PHE A 19 -0.431 -11.667 5.844 1.00 0.00 O ATOM 270 CB PHE A 19 -1.478 -11.063 3.110 1.00 0.00 C ATOM 271 CG PHE A 19 0.006 -11.147 3.330 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.662 -10.190 4.088 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.744 -12.182 2.780 1.00 0.00 C ATOM 274 CE1 PHE A 19 2.027 -10.265 4.292 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.109 -12.262 2.980 1.00 0.00 C ATOM 276 CZ PHE A 19 2.751 -11.303 3.738 1.00 0.00 C ATOM 0 H PHE A 19 -3.397 -9.582 4.076 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.577 -12.397 4.387 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.763 -11.774 2.335 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.726 -10.069 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.101 -9.377 4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.247 -12.936 2.188 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.527 -9.513 4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.673 -13.073 2.544 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.817 -11.364 3.898 1.00 0.00 H new ATOM 286 N GLN A 20 -1.923 -10.080 6.406 1.00 0.00 N ATOM 287 CA GLN A 20 -1.219 -9.694 7.623 1.00 0.00 C ATOM 288 C GLN A 20 -2.088 -9.935 8.854 1.00 0.00 C ATOM 289 O GLN A 20 -1.606 -10.408 9.884 1.00 0.00 O ATOM 290 CB GLN A 20 -0.807 -8.223 7.555 1.00 0.00 C ATOM 291 CG GLN A 20 0.367 -7.878 8.457 1.00 0.00 C ATOM 292 CD GLN A 20 1.677 -8.455 7.957 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.923 -9.656 8.071 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.526 -7.600 7.399 1.00 0.00 N ATOM 0 H GLN A 20 -2.778 -9.554 6.228 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.324 -10.311 7.706 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.549 -7.974 6.526 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.660 -7.602 7.829 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.457 -6.794 8.531 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.170 -8.251 9.462 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.281 -6.613 7.325 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.423 -7.931 7.044 1.00 0.00 H new ATOM 303 N CYS A 21 -3.370 -9.605 8.740 1.00 0.00 N ATOM 304 CA CYS A 21 -4.307 -9.784 9.843 1.00 0.00 C ATOM 305 C CYS A 21 -5.343 -10.853 9.508 1.00 0.00 C ATOM 306 O CYS A 21 -6.231 -11.142 10.310 1.00 0.00 O ATOM 307 CB CYS A 21 -5.006 -8.462 10.164 1.00 0.00 C ATOM 308 SG CYS A 21 -6.132 -7.879 8.856 1.00 0.00 S ATOM 0 H CYS A 21 -3.784 -9.212 7.895 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.744 -10.111 10.717 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.570 -8.577 11.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.250 -7.698 10.345 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.497 -7.840 7.722 1.00 0.00 H new ATOM 313 N GLN A 22 -5.222 -11.435 8.320 1.00 0.00 N ATOM 314 CA GLN A 22 -6.149 -12.472 7.880 1.00 0.00 C ATOM 315 C GLN A 22 -7.571 -12.157 8.330 1.00 0.00 C ATOM 316 O GLN A 22 -8.250 -13.001 8.916 1.00 0.00 O ATOM 317 CB GLN A 22 -5.719 -13.835 8.424 1.00 0.00 C ATOM 318 CG GLN A 22 -4.379 -14.311 7.885 1.00 0.00 C ATOM 319 CD GLN A 22 -3.213 -13.509 8.429 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.505 -12.818 7.543 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -2.951 -13.511 9.632 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.492 -11.207 7.645 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.130 -12.502 6.791 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.666 -13.782 9.511 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.483 -14.573 8.178 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.242 -15.362 8.139 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.385 -14.244 6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.522 -14.057 10.277 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.163 -12.967 9.983 1.00 0.00 H new ATOM 330 N THR A 23 -8.018 -10.935 8.053 1.00 0.00 N ATOM 331 CA THR A 23 -9.359 -10.508 8.430 1.00 0.00 C ATOM 332 C THR A 23 -10.338 -10.686 7.276 1.00 0.00 C ATOM 333 O THR A 23 -9.983 -10.500 6.112 1.00 0.00 O ATOM 334 CB THR A 23 -9.374 -9.034 8.879 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.520 -8.783 9.699 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.392 -8.103 7.676 1.00 0.00 C ATOM 0 H THR A 23 -7.470 -10.224 7.569 1.00 0.00 H new ATOM 0 HA THR A 23 -9.668 -11.138 9.265 1.00 0.00 H new ATOM 0 HB THR A 23 -8.468 -8.843 9.454 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.521 -7.845 9.981 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.402 -7.068 8.017 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.504 -8.276 7.069 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.283 -8.297 7.079 1.00 0.00 H new ATOM 344 N LYS A 24 -11.574 -11.047 7.605 1.00 0.00 N ATOM 345 CA LYS A 24 -12.607 -11.249 6.595 1.00 0.00 C ATOM 346 C LYS A 24 -12.740 -10.021 5.701 1.00 0.00 C ATOM 347 O LYS A 24 -12.969 -8.911 6.182 1.00 0.00 O ATOM 348 CB LYS A 24 -13.949 -11.554 7.264 1.00 0.00 C ATOM 349 CG LYS A 24 -14.105 -13.007 7.680 1.00 0.00 C ATOM 350 CD LYS A 24 -13.622 -13.234 9.103 1.00 0.00 C ATOM 351 CE LYS A 24 -14.628 -12.720 10.121 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.759 -13.669 10.312 1.00 0.00 N ATOM 0 H LYS A 24 -11.885 -11.206 8.563 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.315 -12.097 5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.060 -10.919 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.755 -11.293 6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.152 -13.299 7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.542 -13.644 6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.450 -14.298 9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.666 -12.731 9.249 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.127 -12.555 11.075 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.015 -11.755 9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -16.422 -13.282 11.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.253 -13.807 9.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.393 -14.582 10.649 1.00 0.00 H new ATOM 366 N LEU A 25 -12.597 -10.227 4.396 1.00 0.00 N ATOM 367 CA LEU A 25 -12.703 -9.136 3.433 1.00 0.00 C ATOM 368 C LEU A 25 -13.977 -9.264 2.604 1.00 0.00 C ATOM 369 O LEU A 25 -14.193 -10.272 1.933 1.00 0.00 O ATOM 370 CB LEU A 25 -11.482 -9.122 2.512 1.00 0.00 C ATOM 371 CG LEU A 25 -10.122 -9.262 3.198 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.041 -9.589 2.180 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.775 -7.990 3.958 1.00 0.00 C ATOM 0 H LEU A 25 -12.407 -11.139 3.981 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.744 -8.198 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.587 -9.932 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.488 -8.189 1.948 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.180 -10.084 3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.081 -9.685 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.283 -10.527 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.983 -8.790 1.441 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.804 -8.107 4.440 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.736 -7.150 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.535 -7.800 4.715 1.00 0.00 H new ATOM 385 N GLU A 26 -14.816 -8.234 2.656 1.00 0.00 N ATOM 386 CA GLU A 26 -16.068 -8.231 1.908 1.00 0.00 C ATOM 387 C GLU A 26 -15.805 -8.284 0.406 1.00 0.00 C ATOM 388 O GLU A 26 -14.745 -7.869 -0.065 1.00 0.00 O ATOM 389 CB GLU A 26 -16.889 -6.986 2.250 1.00 0.00 C ATOM 390 CG GLU A 26 -17.586 -7.067 3.597 1.00 0.00 C ATOM 391 CD GLU A 26 -18.900 -7.821 3.530 1.00 0.00 C ATOM 392 OE1 GLU A 26 -18.972 -8.821 2.785 1.00 0.00 O ATOM 393 OE2 GLU A 26 -19.856 -7.411 4.221 1.00 0.00 O ATOM 0 H GLU A 26 -14.652 -7.392 3.208 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.633 -9.119 2.191 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.233 -6.115 2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.637 -6.829 1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -16.927 -7.556 4.314 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.769 -6.059 3.969 1.00 0.00 H new ATOM 400 N LEU A 27 -16.776 -8.798 -0.341 1.00 0.00 N ATOM 401 CA LEU A 27 -16.650 -8.907 -1.790 1.00 0.00 C ATOM 402 C LEU A 27 -16.076 -7.625 -2.385 1.00 0.00 C ATOM 403 O LEU A 27 -15.274 -7.665 -3.318 1.00 0.00 O ATOM 404 CB LEU A 27 -18.012 -9.208 -2.419 1.00 0.00 C ATOM 405 CG LEU A 27 -18.385 -10.686 -2.534 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.395 -11.419 -3.425 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.445 -11.331 -1.157 1.00 0.00 C ATOM 0 H LEU A 27 -17.659 -9.146 0.033 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.965 -9.726 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.780 -8.704 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.034 -8.769 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.373 -10.756 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.677 -12.470 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.403 -10.974 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.395 -11.339 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.712 -12.383 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.471 -11.249 -0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -19.195 -10.824 -0.550 1.00 0.00 H new ATOM 419 N VAL A 28 -16.490 -6.487 -1.836 1.00 0.00 N ATOM 420 CA VAL A 28 -16.014 -5.192 -2.309 1.00 0.00 C ATOM 421 C VAL A 28 -14.601 -4.910 -1.811 1.00 0.00 C ATOM 422 O VAL A 28 -13.846 -4.172 -2.442 1.00 0.00 O ATOM 423 CB VAL A 28 -16.945 -4.052 -1.855 1.00 0.00 C ATOM 424 CG1 VAL A 28 -17.023 -4.000 -0.337 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.470 -2.721 -2.418 1.00 0.00 C ATOM 0 H VAL A 28 -17.154 -6.436 -1.063 1.00 0.00 H new ATOM 0 HA VAL A 28 -16.009 -5.235 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.946 -4.247 -2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.685 -3.189 -0.034 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.412 -4.946 0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -16.028 -3.828 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -17.139 -1.927 -2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.460 -2.516 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.470 -2.766 -3.507 1.00 0.00 H new ATOM 435 N GLN A 29 -14.251 -5.504 -0.674 1.00 0.00 N ATOM 436 CA GLN A 29 -12.929 -5.315 -0.091 1.00 0.00 C ATOM 437 C GLN A 29 -11.874 -6.092 -0.872 1.00 0.00 C ATOM 438 O GLN A 29 -10.960 -5.505 -1.450 1.00 0.00 O ATOM 439 CB GLN A 29 -12.926 -5.759 1.373 1.00 0.00 C ATOM 440 CG GLN A 29 -13.264 -4.643 2.348 1.00 0.00 C ATOM 441 CD GLN A 29 -12.193 -3.571 2.402 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.409 -2.439 1.966 1.00 0.00 O ATOM 443 NE2 GLN A 29 -11.030 -3.922 2.937 1.00 0.00 N ATOM 0 H GLN A 29 -14.864 -6.119 -0.140 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.685 -4.254 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.643 -6.570 1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.943 -6.161 1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.213 -4.189 2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.401 -5.065 3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.895 -4.871 3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.272 -3.243 2.999 1.00 0.00 H new ATOM 452 N GLN A 30 -12.007 -7.414 -0.883 1.00 0.00 N ATOM 453 CA GLN A 30 -11.064 -8.271 -1.592 1.00 0.00 C ATOM 454 C GLN A 30 -10.556 -7.589 -2.858 1.00 0.00 C ATOM 455 O GLN A 30 -9.405 -7.774 -3.254 1.00 0.00 O ATOM 456 CB GLN A 30 -11.722 -9.606 -1.946 1.00 0.00 C ATOM 457 CG GLN A 30 -11.855 -10.551 -0.763 1.00 0.00 C ATOM 458 CD GLN A 30 -12.533 -11.856 -1.132 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.058 -12.593 -1.997 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.651 -12.149 -0.477 1.00 0.00 N ATOM 0 H GLN A 30 -12.758 -7.915 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.214 -8.456 -0.935 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.712 -9.415 -2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.138 -10.094 -2.726 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.865 -10.762 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.424 -10.061 0.027 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.009 -11.509 0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.151 -13.014 -0.683 1.00 0.00 H new ATOM 469 N GLU A 31 -11.421 -6.802 -3.489 1.00 0.00 N ATOM 470 CA GLU A 31 -11.059 -6.094 -4.711 1.00 0.00 C ATOM 471 C GLU A 31 -10.231 -4.852 -4.395 1.00 0.00 C ATOM 472 O GLU A 31 -9.151 -4.653 -4.954 1.00 0.00 O ATOM 473 CB GLU A 31 -12.316 -5.698 -5.489 1.00 0.00 C ATOM 474 CG GLU A 31 -13.089 -6.884 -6.041 1.00 0.00 C ATOM 475 CD GLU A 31 -13.830 -6.553 -7.322 1.00 0.00 C ATOM 476 OE1 GLU A 31 -14.430 -5.460 -7.393 1.00 0.00 O ATOM 477 OE2 GLU A 31 -13.810 -7.385 -8.252 1.00 0.00 O ATOM 0 H GLU A 31 -12.377 -6.639 -3.174 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.457 -6.765 -5.324 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.970 -5.121 -4.836 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.032 -5.045 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.399 -7.707 -6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.802 -7.228 -5.292 1.00 0.00 H new ATOM 484 N LEU A 32 -10.744 -4.019 -3.497 1.00 0.00 N ATOM 485 CA LEU A 32 -10.053 -2.795 -3.106 1.00 0.00 C ATOM 486 C LEU A 32 -8.730 -3.113 -2.416 1.00 0.00 C ATOM 487 O LEU A 32 -7.658 -2.789 -2.925 1.00 0.00 O ATOM 488 CB LEU A 32 -10.938 -1.960 -2.178 1.00 0.00 C ATOM 489 CG LEU A 32 -11.848 -0.939 -2.860 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.873 -1.639 -3.739 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.541 -0.066 -1.823 1.00 0.00 C ATOM 0 H LEU A 32 -11.636 -4.168 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.842 -2.222 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.560 -2.638 -1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.295 -1.431 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.233 -0.300 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.512 -0.896 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.359 -2.221 -4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.484 -2.303 -3.127 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.185 0.655 -2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.143 -0.692 -1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.792 0.465 -1.235 1.00 0.00 H new ATOM 503 N GLY A 33 -8.814 -3.752 -1.252 1.00 0.00 N ATOM 504 CA GLY A 33 -7.617 -4.105 -0.512 1.00 0.00 C ATOM 505 C GLY A 33 -6.530 -4.671 -1.404 1.00 0.00 C ATOM 506 O GLY A 33 -5.350 -4.372 -1.221 1.00 0.00 O ATOM 0 H GLY A 33 -9.690 -4.031 -0.809 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.238 -3.222 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.870 -4.836 0.255 1.00 0.00 H new ATOM 510 N SER A 34 -6.927 -5.492 -2.370 1.00 0.00 N ATOM 511 CA SER A 34 -5.976 -6.105 -3.291 1.00 0.00 C ATOM 512 C SER A 34 -4.822 -5.155 -3.593 1.00 0.00 C ATOM 513 O SER A 34 -4.982 -3.934 -3.560 1.00 0.00 O ATOM 514 CB SER A 34 -6.677 -6.504 -4.591 1.00 0.00 C ATOM 515 OG SER A 34 -6.761 -5.406 -5.483 1.00 0.00 O ATOM 0 H SER A 34 -7.900 -5.749 -2.536 1.00 0.00 H new ATOM 0 HA SER A 34 -5.572 -6.999 -2.815 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.133 -7.321 -5.065 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.678 -6.874 -4.369 1.00 0.00 H new ATOM 0 HG SER A 34 -7.700 -5.150 -5.599 1.00 0.00 H new ATOM 521 N CYS A 35 -3.657 -5.723 -3.887 1.00 0.00 N ATOM 522 CA CYS A 35 -2.474 -4.929 -4.195 1.00 0.00 C ATOM 523 C CYS A 35 -1.894 -5.321 -5.551 1.00 0.00 C ATOM 524 O CYS A 35 -2.421 -6.200 -6.233 1.00 0.00 O ATOM 525 CB CYS A 35 -1.416 -5.107 -3.104 1.00 0.00 C ATOM 526 SG CYS A 35 -0.336 -3.659 -2.872 1.00 0.00 S ATOM 0 H CYS A 35 -3.507 -6.731 -3.918 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.771 -3.881 -4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.916 -5.329 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.799 -5.972 -3.349 1.00 0.00 H new ATOM 0 HG CYS A 35 0.899 -4.000 -3.090 1.00 0.00 H new ATOM 531 N ARG A 36 -0.805 -4.662 -5.934 1.00 0.00 N ATOM 532 CA ARG A 36 -0.153 -4.940 -7.209 1.00 0.00 C ATOM 533 C ARG A 36 0.926 -6.007 -7.046 1.00 0.00 C ATOM 534 O ARG A 36 1.133 -6.836 -7.932 1.00 0.00 O ATOM 535 CB ARG A 36 0.461 -3.662 -7.782 1.00 0.00 C ATOM 536 CG ARG A 36 -0.373 -2.417 -7.524 1.00 0.00 C ATOM 537 CD ARG A 36 -0.108 -1.344 -8.569 1.00 0.00 C ATOM 538 NE ARG A 36 1.251 -0.817 -8.479 1.00 0.00 N ATOM 539 CZ ARG A 36 1.630 0.334 -9.023 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.756 1.074 -9.693 1.00 0.00 N ATOM 541 NH2 ARG A 36 2.884 0.747 -8.899 1.00 0.00 N ATOM 0 H ARG A 36 -0.356 -3.933 -5.380 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.908 -5.313 -7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.452 -3.521 -7.352 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.595 -3.783 -8.857 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.431 -2.679 -7.529 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.147 -2.025 -6.532 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.271 -1.759 -9.564 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.822 -0.530 -8.442 1.00 0.00 H new ATOM 0 HE ARG A 36 1.947 -1.362 -7.971 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.209 0.759 -9.791 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.049 1.958 -10.110 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.559 0.181 -8.385 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.174 1.631 -9.317 1.00 0.00 H new ATOM 555 N CYS A 37 1.610 -5.980 -5.907 1.00 0.00 N ATOM 556 CA CYS A 37 2.669 -6.942 -5.628 1.00 0.00 C ATOM 557 C CYS A 37 2.173 -8.371 -5.833 1.00 0.00 C ATOM 558 O CYS A 37 2.891 -9.218 -6.362 1.00 0.00 O ATOM 559 CB CYS A 37 3.179 -6.769 -4.196 1.00 0.00 C ATOM 560 SG CYS A 37 1.874 -6.844 -2.927 1.00 0.00 S ATOM 0 H CYS A 37 1.450 -5.302 -5.162 1.00 0.00 H new ATOM 0 HA CYS A 37 3.487 -6.756 -6.324 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.917 -7.544 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.692 -5.811 -4.118 1.00 0.00 H new ATOM 0 HG CYS A 37 2.404 -6.689 -1.750 1.00 0.00 H new ATOM 565 N GLY A 38 0.939 -8.630 -5.411 1.00 0.00 N ATOM 566 CA GLY A 38 0.368 -9.956 -5.557 1.00 0.00 C ATOM 567 C GLY A 38 -0.271 -10.456 -4.277 1.00 0.00 C ATOM 568 O GLY A 38 -0.432 -11.662 -4.085 1.00 0.00 O ATOM 0 H GLY A 38 0.325 -7.945 -4.971 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.379 -9.941 -6.351 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.148 -10.652 -5.866 1.00 0.00 H new ATOM 572 N TYR A 39 -0.635 -9.530 -3.398 1.00 0.00 N ATOM 573 CA TYR A 39 -1.256 -9.884 -2.127 1.00 0.00 C ATOM 574 C TYR A 39 -2.465 -8.997 -1.846 1.00 0.00 C ATOM 575 O TYR A 39 -2.527 -7.851 -2.291 1.00 0.00 O ATOM 576 CB TYR A 39 -0.242 -9.759 -0.988 1.00 0.00 C ATOM 577 CG TYR A 39 0.768 -10.883 -0.950 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.920 -10.835 -1.725 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.571 -11.994 -0.139 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.845 -11.860 -1.695 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.491 -13.023 -0.100 1.00 0.00 C ATOM 582 CZ TYR A 39 2.626 -12.952 -0.881 1.00 0.00 C ATOM 583 OH TYR A 39 3.546 -13.975 -0.846 1.00 0.00 O ATOM 0 H TYR A 39 -0.511 -8.528 -3.542 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.594 -10.918 -2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.286 -8.810 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.777 -9.730 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.095 -9.981 -2.362 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.318 -12.054 0.472 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.735 -11.807 -2.305 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.323 -13.878 0.538 1.00 0.00 H new ATOM 0 HH TYR A 39 3.242 -14.667 -0.222 1.00 0.00 H new ATOM 593 N VAL A 40 -3.426 -9.537 -1.103 1.00 0.00 N ATOM 594 CA VAL A 40 -4.634 -8.797 -0.759 1.00 0.00 C ATOM 595 C VAL A 40 -4.706 -8.526 0.739 1.00 0.00 C ATOM 596 O VAL A 40 -4.643 -9.449 1.552 1.00 0.00 O ATOM 597 CB VAL A 40 -5.901 -9.557 -1.193 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.149 -8.757 -0.851 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.851 -9.870 -2.681 1.00 0.00 C ATOM 0 H VAL A 40 -3.391 -10.485 -0.728 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.586 -7.849 -1.295 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.942 -10.499 -0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.034 -9.311 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.190 -8.589 0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.119 -7.798 -1.367 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.754 -10.407 -2.970 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.785 -8.940 -3.246 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.978 -10.487 -2.894 1.00 0.00 H new ATOM 609 N PHE A 41 -4.838 -7.254 1.099 1.00 0.00 N ATOM 610 CA PHE A 41 -4.918 -6.860 2.501 1.00 0.00 C ATOM 611 C PHE A 41 -6.257 -6.195 2.804 1.00 0.00 C ATOM 612 O PHE A 41 -7.095 -6.028 1.918 1.00 0.00 O ATOM 613 CB PHE A 41 -3.772 -5.909 2.852 1.00 0.00 C ATOM 614 CG PHE A 41 -2.459 -6.299 2.237 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.153 -5.937 0.935 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.530 -7.030 2.961 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.945 -6.295 0.367 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.320 -7.390 2.398 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.028 -7.023 1.099 1.00 0.00 C ATOM 0 H PHE A 41 -4.892 -6.478 0.439 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.834 -7.760 3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.033 -4.903 2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.660 -5.873 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.867 -5.368 0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.754 -7.322 3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.718 -6.006 -0.649 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.396 -7.958 2.973 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.916 -7.305 0.656 1.00 0.00 H new ATOM 629 N CYS A 42 -6.452 -5.817 4.063 1.00 0.00 N ATOM 630 CA CYS A 42 -7.689 -5.172 4.486 1.00 0.00 C ATOM 631 C CYS A 42 -7.615 -3.662 4.272 1.00 0.00 C ATOM 632 O CYS A 42 -6.624 -3.146 3.757 1.00 0.00 O ATOM 633 CB CYS A 42 -7.970 -5.475 5.959 1.00 0.00 C ATOM 634 SG CYS A 42 -6.679 -4.885 7.100 1.00 0.00 S ATOM 0 H CYS A 42 -5.768 -5.947 4.809 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.502 -5.569 3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.921 -5.020 6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.084 -6.552 6.082 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.309 -5.859 7.878 1.00 0.00 H new ATOM 639 N MET A 43 -8.671 -2.962 4.670 1.00 0.00 N ATOM 640 CA MET A 43 -8.726 -1.512 4.523 1.00 0.00 C ATOM 641 C MET A 43 -7.724 -0.833 5.452 1.00 0.00 C ATOM 642 O MET A 43 -7.564 0.388 5.424 1.00 0.00 O ATOM 643 CB MET A 43 -10.138 -1.000 4.816 1.00 0.00 C ATOM 644 CG MET A 43 -10.417 0.378 4.238 1.00 0.00 C ATOM 645 SD MET A 43 -11.708 1.259 5.137 1.00 0.00 S ATOM 646 CE MET A 43 -10.867 1.613 6.678 1.00 0.00 C ATOM 0 H MET A 43 -9.500 -3.375 5.097 1.00 0.00 H new ATOM 0 HA MET A 43 -8.465 -1.267 3.493 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.863 -1.707 4.413 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.288 -0.969 5.895 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.500 0.968 4.255 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.711 0.277 3.193 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.340 2.467 7.163 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.928 0.744 7.334 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.821 1.843 6.477 1.00 0.00 H new ATOM 656 N LEU A 44 -7.052 -1.631 6.275 1.00 0.00 N ATOM 657 CA LEU A 44 -6.065 -1.107 7.213 1.00 0.00 C ATOM 658 C LEU A 44 -4.648 -1.429 6.749 1.00 0.00 C ATOM 659 O LEU A 44 -3.696 -0.731 7.098 1.00 0.00 O ATOM 660 CB LEU A 44 -6.301 -1.688 8.608 1.00 0.00 C ATOM 661 CG LEU A 44 -7.728 -1.580 9.148 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.970 -2.623 10.228 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.991 -0.181 9.686 1.00 0.00 C ATOM 0 H LEU A 44 -7.173 -2.643 6.312 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.177 -0.023 7.253 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.018 -2.741 8.594 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.631 -1.187 9.306 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.421 -1.768 8.328 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.990 -2.531 10.600 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.824 -3.619 9.811 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.269 -2.467 11.048 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.011 -0.123 10.066 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.291 0.036 10.492 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.860 0.547 8.886 1.00 0.00 H new ATOM 675 N HIS A 45 -4.516 -2.489 5.957 1.00 0.00 N ATOM 676 CA HIS A 45 -3.216 -2.901 5.443 1.00 0.00 C ATOM 677 C HIS A 45 -3.209 -2.895 3.917 1.00 0.00 C ATOM 678 O HIS A 45 -2.289 -3.421 3.289 1.00 0.00 O ATOM 679 CB HIS A 45 -2.857 -4.294 5.961 1.00 0.00 C ATOM 680 CG HIS A 45 -2.613 -4.340 7.438 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.104 -5.339 8.251 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.923 -3.502 8.247 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.729 -5.113 9.497 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.011 -4.005 9.522 1.00 0.00 N ATOM 0 H HIS A 45 -5.294 -3.077 5.658 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.471 -2.188 5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.664 -4.984 5.713 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.965 -4.647 5.443 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.401 -2.606 7.946 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.969 -5.730 10.351 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.590 -3.590 10.353 1.00 0.00 H new ATOM 692 N ARG A 46 -4.239 -2.298 3.327 1.00 0.00 N ATOM 693 CA ARG A 46 -4.352 -2.226 1.876 1.00 0.00 C ATOM 694 C ARG A 46 -3.208 -1.412 1.281 1.00 0.00 C ATOM 695 O ARG A 46 -2.727 -1.704 0.185 1.00 0.00 O ATOM 696 CB ARG A 46 -5.694 -1.608 1.477 1.00 0.00 C ATOM 697 CG ARG A 46 -5.979 -0.280 2.161 1.00 0.00 C ATOM 698 CD ARG A 46 -6.830 0.626 1.285 1.00 0.00 C ATOM 699 NE ARG A 46 -6.060 1.210 0.190 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.368 2.364 -0.391 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.424 3.055 0.017 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.619 2.831 -1.381 1.00 0.00 N ATOM 0 H ARG A 46 -5.008 -1.857 3.832 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.296 -3.241 1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.711 -1.462 0.397 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.493 -2.309 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.491 -0.459 3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.039 0.218 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.665 0.056 0.877 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.256 1.423 1.894 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.241 0.704 -0.147 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.002 2.701 0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.658 3.941 -0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.805 2.304 -1.697 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.857 3.717 -1.826 1.00 0.00 H new ATOM 716 N LEU A 47 -2.775 -0.389 2.010 1.00 0.00 N ATOM 717 CA LEU A 47 -1.687 0.469 1.555 1.00 0.00 C ATOM 718 C LEU A 47 -0.374 -0.305 1.488 1.00 0.00 C ATOM 719 O LEU A 47 -0.157 -1.271 2.220 1.00 0.00 O ATOM 720 CB LEU A 47 -1.535 1.672 2.488 1.00 0.00 C ATOM 721 CG LEU A 47 -2.728 2.627 2.551 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.808 3.291 3.916 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.631 3.674 1.451 1.00 0.00 C ATOM 0 H LEU A 47 -3.161 -0.134 2.919 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.931 0.822 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.337 1.303 3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.657 2.239 2.177 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.640 2.050 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.663 3.967 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.925 2.528 4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.894 3.855 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.488 4.345 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.712 4.247 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.623 3.181 0.479 1.00 0.00 H new ATOM 735 N PRO A 48 0.523 0.128 0.590 1.00 0.00 N ATOM 736 CA PRO A 48 1.831 -0.509 0.408 1.00 0.00 C ATOM 737 C PRO A 48 2.760 -0.277 1.595 1.00 0.00 C ATOM 738 O PRO A 48 3.335 -1.219 2.138 1.00 0.00 O ATOM 739 CB PRO A 48 2.386 0.172 -0.846 1.00 0.00 C ATOM 740 CG PRO A 48 1.702 1.495 -0.892 1.00 0.00 C ATOM 741 CD PRO A 48 0.331 1.273 -0.315 1.00 0.00 C ATOM 0 HA PRO A 48 1.747 -1.592 0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.468 0.288 -0.788 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.176 -0.414 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.252 2.239 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.639 1.867 -1.915 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.027 2.153 0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.401 1.053 -1.092 1.00 0.00 H new ATOM 749 N GLU A 49 2.900 0.984 1.993 1.00 0.00 N ATOM 750 CA GLU A 49 3.760 1.339 3.116 1.00 0.00 C ATOM 751 C GLU A 49 3.386 0.540 4.361 1.00 0.00 C ATOM 752 O GLU A 49 4.228 0.281 5.220 1.00 0.00 O ATOM 753 CB GLU A 49 3.660 2.837 3.410 1.00 0.00 C ATOM 754 CG GLU A 49 2.245 3.308 3.698 1.00 0.00 C ATOM 755 CD GLU A 49 2.158 4.810 3.892 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.858 5.335 4.782 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.389 5.459 3.153 1.00 0.00 O ATOM 0 H GLU A 49 2.429 1.776 1.555 1.00 0.00 H new ATOM 0 HA GLU A 49 4.787 1.097 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.294 3.074 4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.053 3.393 2.558 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.593 3.013 2.875 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.875 2.808 4.593 1.00 0.00 H new ATOM 764 N GLN A 50 2.117 0.153 4.450 1.00 0.00 N ATOM 765 CA GLN A 50 1.632 -0.616 5.590 1.00 0.00 C ATOM 766 C GLN A 50 2.282 -1.994 5.634 1.00 0.00 C ATOM 767 O GLN A 50 2.707 -2.458 6.693 1.00 0.00 O ATOM 768 CB GLN A 50 0.110 -0.759 5.524 1.00 0.00 C ATOM 769 CG GLN A 50 -0.635 0.544 5.768 1.00 0.00 C ATOM 770 CD GLN A 50 -0.525 1.019 7.203 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.501 1.561 7.613 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.586 0.817 7.976 1.00 0.00 N ATOM 0 H GLN A 50 1.407 0.359 3.747 1.00 0.00 H new ATOM 0 HA GLN A 50 1.901 -0.079 6.499 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.168 -1.149 4.545 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.210 -1.494 6.262 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.241 1.313 5.104 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.686 0.410 5.513 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.416 0.364 7.594 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.571 1.115 8.951 1.00 0.00 H new ATOM 781 N HIS A 51 2.357 -2.646 4.478 1.00 0.00 N ATOM 782 CA HIS A 51 2.957 -3.972 4.385 1.00 0.00 C ATOM 783 C HIS A 51 4.287 -3.916 3.639 1.00 0.00 C ATOM 784 O HIS A 51 4.640 -4.843 2.910 1.00 0.00 O ATOM 785 CB HIS A 51 2.003 -4.937 3.679 1.00 0.00 C ATOM 786 CG HIS A 51 1.724 -4.569 2.255 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.593 -3.885 1.862 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.437 -4.792 1.126 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.622 -3.704 0.554 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.731 -4.245 0.083 1.00 0.00 N ATOM 0 H HIS A 51 2.010 -2.277 3.593 1.00 0.00 H new ATOM 0 HA HIS A 51 3.144 -4.332 5.397 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.426 -5.941 3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.062 -4.971 4.228 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.150 -3.568 2.485 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.385 -5.305 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.133 -3.199 -0.031 1.00 0.00 H new ATOM 0 HE2 HIS A 51 2.017 -4.255 -0.896 1.00 0.00 H new ATOM 798 N ASP A 52 5.018 -2.823 3.826 1.00 0.00 N ATOM 799 CA ASP A 52 6.309 -2.646 3.172 1.00 0.00 C ATOM 800 C ASP A 52 6.310 -3.290 1.789 1.00 0.00 C ATOM 801 O ASP A 52 7.248 -3.999 1.423 1.00 0.00 O ATOM 802 CB ASP A 52 7.426 -3.246 4.028 1.00 0.00 C ATOM 803 CG ASP A 52 7.887 -2.303 5.122 1.00 0.00 C ATOM 804 OD1 ASP A 52 7.036 -1.578 5.677 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.099 -2.290 5.422 1.00 0.00 O ATOM 0 H ASP A 52 4.739 -2.046 4.425 1.00 0.00 H new ATOM 0 HA ASP A 52 6.486 -1.577 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.076 -4.176 4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.273 -3.499 3.390 1.00 0.00 H new ATOM 810 N CYS A 53 5.253 -3.039 1.024 1.00 0.00 N ATOM 811 CA CYS A 53 5.130 -3.595 -0.318 1.00 0.00 C ATOM 812 C CYS A 53 6.486 -3.636 -1.016 1.00 0.00 C ATOM 813 O CYS A 53 7.303 -2.727 -0.864 1.00 0.00 O ATOM 814 CB CYS A 53 4.142 -2.770 -1.145 1.00 0.00 C ATOM 815 SG CYS A 53 3.666 -3.544 -2.724 1.00 0.00 S ATOM 0 H CYS A 53 4.469 -2.454 1.311 1.00 0.00 H new ATOM 0 HA CYS A 53 4.756 -4.615 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.244 -2.597 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.582 -1.794 -1.349 1.00 0.00 H new ATOM 0 HG CYS A 53 3.104 -4.693 -2.492 1.00 0.00 H new ATOM 820 N THR A 54 6.719 -4.696 -1.783 1.00 0.00 N ATOM 821 CA THR A 54 7.975 -4.857 -2.504 1.00 0.00 C ATOM 822 C THR A 54 7.934 -4.137 -3.847 1.00 0.00 C ATOM 823 O THR A 54 8.966 -3.711 -4.366 1.00 0.00 O ATOM 824 CB THR A 54 8.300 -6.344 -2.741 1.00 0.00 C ATOM 825 OG1 THR A 54 9.604 -6.474 -3.321 1.00 0.00 O ATOM 826 CG2 THR A 54 7.267 -6.985 -3.656 1.00 0.00 C ATOM 0 H THR A 54 6.053 -5.457 -1.921 1.00 0.00 H new ATOM 0 HA THR A 54 8.755 -4.417 -1.883 1.00 0.00 H new ATOM 0 HB THR A 54 8.277 -6.856 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.804 -7.422 -3.467 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.518 -8.035 -3.809 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.280 -6.910 -3.199 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.262 -6.470 -4.617 1.00 0.00 H new ATOM 834 N PHE A 55 6.735 -4.004 -4.406 1.00 0.00 N ATOM 835 CA PHE A 55 6.560 -3.335 -5.689 1.00 0.00 C ATOM 836 C PHE A 55 7.076 -1.900 -5.630 1.00 0.00 C ATOM 837 O PHE A 55 7.113 -1.286 -4.564 1.00 0.00 O ATOM 838 CB PHE A 55 5.085 -3.343 -6.095 1.00 0.00 C ATOM 839 CG PHE A 55 4.871 -3.247 -7.579 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.396 -4.206 -8.431 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.144 -2.200 -8.122 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.201 -4.120 -9.796 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.945 -2.109 -9.486 1.00 0.00 C ATOM 844 CZ PHE A 55 4.474 -3.071 -10.325 1.00 0.00 C ATOM 0 H PHE A 55 5.871 -4.351 -3.990 1.00 0.00 H new ATOM 0 HA PHE A 55 7.138 -3.879 -6.436 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.620 -4.258 -5.727 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.578 -2.510 -5.608 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.964 -5.029 -8.023 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.728 -1.446 -7.471 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.617 -4.873 -10.449 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.377 -1.287 -9.896 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.320 -3.003 -11.392 1.00 0.00 H new