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 -129:sc= 0.238 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.552 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -6.64! C(o=-6.8!,f=-8.1!) USER MOD Set 1.4: A 53 CYS SG : rot 64:sc= 0.166 USER MOD Set 2.1: A 18 CYS SG : rot 156:sc= -1.13 USER MOD Set 2.2: A 20 GLN : amide:sc= -1.67 K(o=-5,f=-9.3!) USER MOD Set 2.3: A 21 CYS SG : rot -52:sc= 0.368 USER MOD Set 2.4: A 42 CYS SG : rot -128:sc= 0.0681 USER MOD Set 2.5: A 45 HIS :FLIP no HD1:sc= -2.61! C(o=-6.8!,f=-5!) USER MOD Single : A 22 GLN : amide:sc= -3.69! C(o=-3.7!,f=-3.3!) 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= -0.414 X(o=-0.41,f=-0.41) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -72:sc= 1.23 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -146:sc= -0.602 (180deg=-2.03!) USER MOD Single : A 50 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.21) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.078 -13.447 2.891 1.00 0.00 N ATOM 233 CA ARG A 17 -8.685 -12.812 4.143 1.00 0.00 C ATOM 234 C ARG A 17 -7.362 -12.068 3.984 1.00 0.00 C ATOM 235 O ARG A 17 -6.524 -12.438 3.161 1.00 0.00 O ATOM 236 CB ARG A 17 -8.564 -13.857 5.254 1.00 0.00 C ATOM 237 CG ARG A 17 -9.840 -14.648 5.487 1.00 0.00 C ATOM 238 CD ARG A 17 -9.776 -15.439 6.785 1.00 0.00 C ATOM 239 NE ARG A 17 -8.825 -16.544 6.706 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.054 -17.664 6.029 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.196 -17.825 5.375 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.140 -18.625 6.005 1.00 0.00 N ATOM 0 HA ARG A 17 -9.457 -12.092 4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.759 -14.548 5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.281 -13.358 6.181 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.691 -13.968 5.516 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.005 -15.329 4.652 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.492 -14.774 7.601 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.766 -15.829 7.021 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.936 -16.451 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.901 -17.088 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.369 -18.686 4.856 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.260 -18.505 6.507 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.317 -19.484 5.485 1.00 0.00 H new ATOM 256 N CYS A 18 -7.182 -11.016 4.776 1.00 0.00 N ATOM 257 CA CYS A 18 -5.963 -10.219 4.723 1.00 0.00 C ATOM 258 C CYS A 18 -4.726 -11.108 4.822 1.00 0.00 C ATOM 259 O CYS A 18 -4.819 -12.279 5.190 1.00 0.00 O ATOM 260 CB CYS A 18 -5.954 -9.187 5.853 1.00 0.00 C ATOM 261 SG CYS A 18 -4.649 -7.925 5.697 1.00 0.00 S ATOM 0 H CYS A 18 -7.865 -10.696 5.462 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.940 -9.700 3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.924 -8.690 5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.831 -9.706 6.804 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.001 -6.854 6.345 1.00 0.00 H new ATOM 266 N PHE A 19 -3.570 -10.543 4.491 1.00 0.00 N ATOM 267 CA PHE A 19 -2.315 -11.283 4.541 1.00 0.00 C ATOM 268 C PHE A 19 -1.485 -10.865 5.751 1.00 0.00 C ATOM 269 O PHE A 19 -0.413 -11.415 6.001 1.00 0.00 O ATOM 270 CB PHE A 19 -1.514 -11.060 3.257 1.00 0.00 C ATOM 271 CG PHE A 19 -0.027 -11.128 3.458 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.646 -10.103 4.103 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.697 -12.217 3.002 1.00 0.00 C ATOM 274 CE1 PHE A 19 2.014 -10.163 4.289 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.066 -12.283 3.185 1.00 0.00 C ATOM 276 CZ PHE A 19 2.725 -11.255 3.830 1.00 0.00 C ATOM 0 H PHE A 19 -3.476 -9.574 4.185 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.551 -12.343 4.633 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.808 -11.808 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.772 -10.086 2.842 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.095 -9.247 4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.186 -13.024 2.498 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.527 -9.357 4.793 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.619 -13.137 2.824 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.794 -11.305 3.975 1.00 0.00 H new ATOM 286 N GLN A 20 -1.989 -9.888 6.498 1.00 0.00 N ATOM 287 CA GLN A 20 -1.293 -9.394 7.680 1.00 0.00 C ATOM 288 C GLN A 20 -2.084 -9.706 8.947 1.00 0.00 C ATOM 289 O GLN A 20 -1.513 -10.075 9.973 1.00 0.00 O ATOM 290 CB GLN A 20 -1.060 -7.887 7.569 1.00 0.00 C ATOM 291 CG GLN A 20 0.217 -7.417 8.247 1.00 0.00 C ATOM 292 CD GLN A 20 0.752 -6.128 7.655 1.00 0.00 C ATOM 293 OE1 GLN A 20 0.322 -5.035 8.026 1.00 0.00 O ATOM 294 NE2 GLN A 20 1.696 -6.248 6.729 1.00 0.00 N ATOM 0 H GLN A 20 -2.876 -9.423 6.306 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.329 -9.899 7.741 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.025 -7.610 6.515 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.909 -7.363 8.009 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.027 -7.272 9.311 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.976 -8.194 8.162 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.023 -7.173 6.451 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.094 -5.415 6.295 1.00 0.00 H new ATOM 303 N CYS A 21 -3.402 -9.554 8.867 1.00 0.00 N ATOM 304 CA CYS A 21 -4.272 -9.818 10.007 1.00 0.00 C ATOM 305 C CYS A 21 -5.249 -10.948 9.694 1.00 0.00 C ATOM 306 O CYS A 21 -5.951 -11.437 10.579 1.00 0.00 O ATOM 307 CB CYS A 21 -5.044 -8.554 10.390 1.00 0.00 C ATOM 308 SG CYS A 21 -6.164 -7.944 9.090 1.00 0.00 S ATOM 0 H CYS A 21 -3.891 -9.250 8.025 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.647 -10.122 10.847 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.625 -8.755 11.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.332 -7.768 10.639 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.510 -7.830 7.972 1.00 0.00 H new ATOM 313 N GLN A 22 -5.288 -11.357 8.430 1.00 0.00 N ATOM 314 CA GLN A 22 -6.179 -12.428 8.001 1.00 0.00 C ATOM 315 C GLN A 22 -7.621 -12.128 8.396 1.00 0.00 C ATOM 316 O GLN A 22 -8.286 -12.946 9.032 1.00 0.00 O ATOM 317 CB GLN A 22 -5.739 -13.761 8.610 1.00 0.00 C ATOM 318 CG GLN A 22 -4.319 -14.159 8.239 1.00 0.00 C ATOM 319 CD GLN A 22 -3.278 -13.240 8.845 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.255 -13.020 10.056 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.407 -12.695 8.003 1.00 0.00 N ATOM 0 H GLN A 22 -4.713 -10.963 7.685 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.126 -12.497 6.914 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.819 -13.699 9.695 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.424 -14.544 8.284 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.134 -15.180 8.571 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.216 -14.153 7.154 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.462 -12.904 7.006 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.683 -12.067 8.353 1.00 0.00 H new ATOM 330 N THR A 23 -8.101 -10.948 8.015 1.00 0.00 N ATOM 331 CA THR A 23 -9.463 -10.538 8.330 1.00 0.00 C ATOM 332 C THR A 23 -10.391 -10.750 7.139 1.00 0.00 C ATOM 333 O THR A 23 -10.000 -10.541 5.990 1.00 0.00 O ATOM 334 CB THR A 23 -9.521 -9.058 8.755 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.767 -8.784 9.405 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.359 -8.143 7.550 1.00 0.00 C ATOM 0 H THR A 23 -7.565 -10.259 7.487 1.00 0.00 H new ATOM 0 HA THR A 23 -9.795 -11.160 9.161 1.00 0.00 H new ATOM 0 HB THR A 23 -8.701 -8.869 9.448 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.796 -7.842 9.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.403 -7.103 7.874 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.397 -8.334 7.075 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.161 -8.335 6.837 1.00 0.00 H new ATOM 344 N LYS A 24 -11.621 -11.165 7.420 1.00 0.00 N ATOM 345 CA LYS A 24 -12.606 -11.404 6.371 1.00 0.00 C ATOM 346 C LYS A 24 -12.809 -10.154 5.521 1.00 0.00 C ATOM 347 O LYS A 24 -13.188 -9.098 6.031 1.00 0.00 O ATOM 348 CB LYS A 24 -13.939 -11.838 6.985 1.00 0.00 C ATOM 349 CG LYS A 24 -14.594 -10.766 7.839 1.00 0.00 C ATOM 350 CD LYS A 24 -15.750 -11.327 8.649 1.00 0.00 C ATOM 351 CE LYS A 24 -15.262 -12.011 9.917 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.092 -11.046 11.038 1.00 0.00 N ATOM 0 H LYS A 24 -11.960 -11.343 8.365 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.231 -12.202 5.729 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.623 -12.121 6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.776 -12.727 7.594 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.854 -10.333 8.512 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.954 -9.960 7.200 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.437 -10.522 8.910 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.309 -12.039 8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.972 -12.785 10.209 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.313 -12.508 9.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.758 -11.551 11.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.395 -10.322 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.003 -10.590 11.245 1.00 0.00 H new ATOM 366 N LEU A 25 -12.557 -10.280 4.223 1.00 0.00 N ATOM 367 CA LEU A 25 -12.714 -9.160 3.301 1.00 0.00 C ATOM 368 C LEU A 25 -13.985 -9.311 2.472 1.00 0.00 C ATOM 369 O LEU A 25 -14.196 -10.336 1.824 1.00 0.00 O ATOM 370 CB LEU A 25 -11.498 -9.059 2.378 1.00 0.00 C ATOM 371 CG LEU A 25 -10.132 -9.073 3.064 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.045 -9.481 2.082 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.824 -7.709 3.666 1.00 0.00 C ATOM 0 H LEU A 25 -12.243 -11.146 3.785 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.793 -8.246 3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.535 -9.887 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.582 -8.139 1.799 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.159 -9.807 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.080 -9.485 2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.258 -10.479 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.017 -8.772 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.848 -7.737 4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.816 -6.957 2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.587 -7.455 4.402 1.00 0.00 H new ATOM 385 N GLU A 26 -14.828 -8.283 2.496 1.00 0.00 N ATOM 386 CA GLU A 26 -16.077 -8.302 1.745 1.00 0.00 C ATOM 387 C GLU A 26 -15.809 -8.331 0.243 1.00 0.00 C ATOM 388 O GLU A 26 -14.678 -8.127 -0.201 1.00 0.00 O ATOM 389 CB GLU A 26 -16.930 -7.082 2.099 1.00 0.00 C ATOM 390 CG GLU A 26 -17.691 -7.230 3.405 1.00 0.00 C ATOM 391 CD GLU A 26 -18.811 -8.248 3.316 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.401 -8.388 2.225 1.00 0.00 O ATOM 393 OE2 GLU A 26 -19.096 -8.906 4.339 1.00 0.00 O ATOM 0 H GLU A 26 -14.668 -7.427 3.027 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.620 -9.207 2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.286 -6.205 2.161 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.641 -6.900 1.293 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -16.998 -7.526 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -18.106 -6.263 3.691 1.00 0.00 H new ATOM 400 N LEU A 27 -16.856 -8.586 -0.534 1.00 0.00 N ATOM 401 CA LEU A 27 -16.735 -8.642 -1.987 1.00 0.00 C ATOM 402 C LEU A 27 -16.064 -7.382 -2.526 1.00 0.00 C ATOM 403 O LEU A 27 -15.240 -7.447 -3.439 1.00 0.00 O ATOM 404 CB LEU A 27 -18.113 -8.813 -2.627 1.00 0.00 C ATOM 405 CG LEU A 27 -18.578 -10.254 -2.843 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.631 -10.985 -3.782 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.684 -10.985 -1.513 1.00 0.00 C ATOM 0 H LEU A 27 -17.798 -8.757 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.114 -9.500 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.847 -8.305 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.109 -8.305 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.566 -10.232 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.978 -12.009 -3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.606 -10.474 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.630 -10.997 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.016 -12.009 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.709 -10.997 -1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -19.403 -10.474 -0.873 1.00 0.00 H new ATOM 419 N VAL A 28 -16.421 -6.237 -1.955 1.00 0.00 N ATOM 420 CA VAL A 28 -15.852 -4.962 -2.376 1.00 0.00 C ATOM 421 C VAL A 28 -14.409 -4.822 -1.904 1.00 0.00 C ATOM 422 O VAL A 28 -13.553 -4.322 -2.634 1.00 0.00 O ATOM 423 CB VAL A 28 -16.673 -3.775 -1.838 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.772 -3.838 -0.321 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.061 -2.457 -2.287 1.00 0.00 C ATOM 0 H VAL A 28 -17.102 -6.166 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.879 -4.948 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.682 -3.838 -2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.355 -2.991 0.041 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.260 -4.767 -0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.772 -3.800 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.654 -1.629 -1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.041 -2.382 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.049 -2.414 -3.376 1.00 0.00 H new ATOM 435 N GLN A 29 -14.146 -5.268 -0.679 1.00 0.00 N ATOM 436 CA GLN A 29 -12.806 -5.192 -0.110 1.00 0.00 C ATOM 437 C GLN A 29 -11.823 -6.030 -0.920 1.00 0.00 C ATOM 438 O GLN A 29 -10.874 -5.502 -1.500 1.00 0.00 O ATOM 439 CB GLN A 29 -12.820 -5.664 1.344 1.00 0.00 C ATOM 440 CG GLN A 29 -13.097 -4.552 2.343 1.00 0.00 C ATOM 441 CD GLN A 29 -12.157 -3.374 2.181 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.585 -2.260 1.879 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.866 -3.615 2.380 1.00 0.00 N ATOM 0 H GLN A 29 -14.843 -5.685 -0.062 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.482 -4.152 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.577 -6.440 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.858 -6.120 1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.125 -4.210 2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.007 -4.947 3.355 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.555 -4.554 2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.186 -2.861 2.284 1.00 0.00 H new ATOM 452 N GLN A 30 -12.056 -7.338 -0.955 1.00 0.00 N ATOM 453 CA GLN A 30 -11.189 -8.249 -1.693 1.00 0.00 C ATOM 454 C GLN A 30 -10.635 -7.578 -2.946 1.00 0.00 C ATOM 455 O GLN A 30 -9.494 -7.820 -3.337 1.00 0.00 O ATOM 456 CB GLN A 30 -11.954 -9.517 -2.076 1.00 0.00 C ATOM 457 CG GLN A 30 -12.098 -10.509 -0.933 1.00 0.00 C ATOM 458 CD GLN A 30 -12.398 -11.915 -1.414 1.00 0.00 C ATOM 459 OE1 GLN A 30 -11.513 -12.618 -1.903 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.651 -12.333 -1.278 1.00 0.00 N ATOM 0 H GLN A 30 -12.838 -7.791 -0.481 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.353 -8.518 -1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.946 -9.239 -2.432 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.442 -10.004 -2.906 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.179 -10.518 -0.347 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.896 -10.178 -0.269 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.352 -11.717 -0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -13.912 -13.270 -1.584 1.00 0.00 H new ATOM 469 N GLU A 31 -11.451 -6.734 -3.570 1.00 0.00 N ATOM 470 CA GLU A 31 -11.042 -6.029 -4.779 1.00 0.00 C ATOM 471 C GLU A 31 -10.192 -4.809 -4.436 1.00 0.00 C ATOM 472 O GLU A 31 -9.085 -4.645 -4.950 1.00 0.00 O ATOM 473 CB GLU A 31 -12.269 -5.599 -5.585 1.00 0.00 C ATOM 474 CG GLU A 31 -12.832 -6.699 -6.469 1.00 0.00 C ATOM 475 CD GLU A 31 -11.797 -7.274 -7.416 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.300 -6.521 -8.279 1.00 0.00 O ATOM 477 OE2 GLU A 31 -11.484 -8.477 -7.295 1.00 0.00 O ATOM 0 H GLU A 31 -12.399 -6.522 -3.258 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.442 -6.711 -5.381 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.046 -5.264 -4.898 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.003 -4.744 -6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.228 -7.497 -5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.668 -6.304 -7.047 1.00 0.00 H new ATOM 484 N LEU A 32 -10.718 -3.955 -3.564 1.00 0.00 N ATOM 485 CA LEU A 32 -10.009 -2.749 -3.152 1.00 0.00 C ATOM 486 C LEU A 32 -8.706 -3.099 -2.440 1.00 0.00 C ATOM 487 O LEU A 32 -7.621 -2.745 -2.899 1.00 0.00 O ATOM 488 CB LEU A 32 -10.893 -1.903 -2.235 1.00 0.00 C ATOM 489 CG LEU A 32 -11.770 -0.858 -2.925 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.738 -1.526 -3.890 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.527 -0.032 -1.895 1.00 0.00 C ATOM 0 H LEU A 32 -11.633 -4.076 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.769 -2.175 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.539 -2.573 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.252 -1.393 -1.516 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.124 -0.189 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.354 -0.766 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.177 -2.073 -4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.378 -2.218 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.146 0.707 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.161 -0.687 -1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.817 0.477 -1.244 1.00 0.00 H new ATOM 503 N GLY A 33 -8.822 -3.800 -1.316 1.00 0.00 N ATOM 504 CA GLY A 33 -7.646 -4.189 -0.560 1.00 0.00 C ATOM 505 C GLY A 33 -6.548 -4.750 -1.443 1.00 0.00 C ATOM 506 O GLY A 33 -5.373 -4.430 -1.262 1.00 0.00 O ATOM 0 H GLY A 33 -9.709 -4.105 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.265 -3.324 -0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.926 -4.935 0.184 1.00 0.00 H new ATOM 510 N SER A 34 -6.931 -5.589 -2.399 1.00 0.00 N ATOM 511 CA SER A 34 -5.970 -6.200 -3.310 1.00 0.00 C ATOM 512 C SER A 34 -4.830 -5.235 -3.624 1.00 0.00 C ATOM 513 O SER A 34 -5.009 -4.017 -3.605 1.00 0.00 O ATOM 514 CB SER A 34 -6.663 -6.627 -4.605 1.00 0.00 C ATOM 515 OG SER A 34 -6.769 -5.541 -5.509 1.00 0.00 O ATOM 0 H SER A 34 -7.900 -5.862 -2.563 1.00 0.00 H new ATOM 0 HA SER A 34 -5.553 -7.081 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.103 -7.438 -5.070 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.656 -7.014 -4.379 1.00 0.00 H new ATOM 0 HG SER A 34 -7.438 -4.905 -5.179 1.00 0.00 H new ATOM 521 N CYS A 35 -3.658 -5.789 -3.913 1.00 0.00 N ATOM 522 CA CYS A 35 -2.487 -4.981 -4.231 1.00 0.00 C ATOM 523 C CYS A 35 -1.872 -5.412 -5.560 1.00 0.00 C ATOM 524 O CYS A 35 -2.375 -6.320 -6.222 1.00 0.00 O ATOM 525 CB CYS A 35 -1.446 -5.091 -3.115 1.00 0.00 C ATOM 526 SG CYS A 35 -0.411 -3.606 -2.914 1.00 0.00 S ATOM 0 H CYS A 35 -3.494 -6.795 -3.934 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.807 -3.943 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.958 -5.294 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.801 -5.946 -3.318 1.00 0.00 H new ATOM 0 HG CYS A 35 0.843 -3.949 -2.904 1.00 0.00 H new ATOM 531 N ARG A 36 -0.782 -4.756 -5.942 1.00 0.00 N ATOM 532 CA ARG A 36 -0.099 -5.070 -7.191 1.00 0.00 C ATOM 533 C ARG A 36 0.944 -6.164 -6.979 1.00 0.00 C ATOM 534 O ARG A 36 1.134 -7.029 -7.835 1.00 0.00 O ATOM 535 CB ARG A 36 0.569 -3.818 -7.761 1.00 0.00 C ATOM 536 CG ARG A 36 -0.325 -2.588 -7.740 1.00 0.00 C ATOM 537 CD ARG A 36 0.111 -1.566 -8.778 1.00 0.00 C ATOM 538 NE ARG A 36 -0.563 -1.764 -10.058 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.758 -1.261 -10.346 1.00 0.00 C ATOM 540 NH1 ARG A 36 -2.408 -0.534 -9.448 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.306 -1.486 -11.533 1.00 0.00 N ATOM 0 H ARG A 36 -0.352 -4.003 -5.404 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.842 -5.432 -7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.475 -3.608 -7.192 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.877 -4.016 -8.788 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.357 -2.883 -7.929 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.300 -2.135 -6.749 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.100 -0.562 -8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.189 -1.633 -8.922 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.090 -2.320 -10.771 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.990 -0.360 -8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.326 -0.149 -9.671 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.810 -2.046 -12.226 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.224 -1.099 -11.753 1.00 0.00 H new ATOM 555 N CYS A 37 1.618 -6.119 -5.835 1.00 0.00 N ATOM 556 CA CYS A 37 2.642 -7.105 -5.510 1.00 0.00 C ATOM 557 C CYS A 37 2.121 -8.522 -5.727 1.00 0.00 C ATOM 558 O CYS A 37 2.824 -9.379 -6.261 1.00 0.00 O ATOM 559 CB CYS A 37 3.103 -6.934 -4.061 1.00 0.00 C ATOM 560 SG CYS A 37 1.741 -6.857 -2.853 1.00 0.00 S ATOM 0 H CYS A 37 1.473 -5.409 -5.117 1.00 0.00 H new ATOM 0 HA CYS A 37 3.491 -6.944 -6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.760 -7.763 -3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.695 -6.022 -3.984 1.00 0.00 H new ATOM 0 HG CYS A 37 2.229 -6.714 -1.657 1.00 0.00 H new ATOM 565 N GLY A 38 0.882 -8.762 -5.308 1.00 0.00 N ATOM 566 CA GLY A 38 0.287 -10.076 -5.465 1.00 0.00 C ATOM 567 C GLY A 38 -0.362 -10.575 -4.189 1.00 0.00 C ATOM 568 O GLY A 38 -0.562 -11.777 -4.014 1.00 0.00 O ATOM 0 H GLY A 38 0.280 -8.070 -4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.459 -10.041 -6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.054 -10.784 -5.780 1.00 0.00 H new ATOM 572 N TYR A 39 -0.689 -9.650 -3.293 1.00 0.00 N ATOM 573 CA TYR A 39 -1.315 -10.003 -2.024 1.00 0.00 C ATOM 574 C TYR A 39 -2.522 -9.112 -1.746 1.00 0.00 C ATOM 575 O TYR A 39 -2.561 -7.952 -2.158 1.00 0.00 O ATOM 576 CB TYR A 39 -0.305 -9.883 -0.882 1.00 0.00 C ATOM 577 CG TYR A 39 0.688 -11.023 -0.831 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.814 -11.027 -1.644 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.500 -12.095 0.033 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.723 -12.066 -1.601 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.404 -13.138 0.084 1.00 0.00 C ATOM 582 CZ TYR A 39 2.514 -13.119 -0.735 1.00 0.00 C ATOM 583 OH TYR A 39 3.418 -14.156 -0.687 1.00 0.00 O ATOM 0 H TYR A 39 -0.531 -8.651 -3.422 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.656 -11.036 -2.091 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.238 -8.943 -0.985 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.843 -9.838 0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.982 -10.203 -2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.368 -12.113 0.676 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.592 -12.054 -2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.243 -13.964 0.761 1.00 0.00 H new ATOM 0 HH TYR A 39 3.124 -14.816 -0.025 1.00 0.00 H new ATOM 593 N VAL A 40 -3.506 -9.663 -1.042 1.00 0.00 N ATOM 594 CA VAL A 40 -4.715 -8.919 -0.706 1.00 0.00 C ATOM 595 C VAL A 40 -4.783 -8.629 0.789 1.00 0.00 C ATOM 596 O VAL A 40 -4.677 -9.537 1.614 1.00 0.00 O ATOM 597 CB VAL A 40 -5.982 -9.686 -1.128 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.231 -8.919 -0.721 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.971 -9.949 -2.626 1.00 0.00 C ATOM 0 H VAL A 40 -3.490 -10.621 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.671 -7.978 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.992 -10.647 -0.614 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.116 -9.476 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.241 -8.788 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.232 -7.942 -1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.874 -10.492 -2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.937 -9.000 -3.162 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.095 -10.544 -2.885 1.00 0.00 H new ATOM 609 N PHE A 41 -4.961 -7.358 1.132 1.00 0.00 N ATOM 610 CA PHE A 41 -5.044 -6.947 2.529 1.00 0.00 C ATOM 611 C PHE A 41 -6.369 -6.245 2.812 1.00 0.00 C ATOM 612 O PHE A 41 -7.194 -6.066 1.916 1.00 0.00 O ATOM 613 CB PHE A 41 -3.878 -6.021 2.880 1.00 0.00 C ATOM 614 CG PHE A 41 -2.590 -6.396 2.204 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.716 -7.292 2.798 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.254 -5.852 0.975 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.530 -7.638 2.179 1.00 0.00 C ATOM 618 CE2 PHE A 41 -1.069 -6.194 0.351 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.207 -7.089 0.953 1.00 0.00 C ATOM 0 H PHE A 41 -5.051 -6.594 0.462 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.988 -7.842 3.149 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.140 -5.000 2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.729 -6.031 3.960 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.964 -7.725 3.756 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.926 -5.153 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.144 -8.337 2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.818 -5.762 -0.606 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.718 -7.359 0.466 1.00 0.00 H new ATOM 629 N CYS A 42 -6.566 -5.851 4.066 1.00 0.00 N ATOM 630 CA CYS A 42 -7.791 -5.170 4.470 1.00 0.00 C ATOM 631 C CYS A 42 -7.655 -3.660 4.296 1.00 0.00 C ATOM 632 O CYS A 42 -6.614 -3.165 3.866 1.00 0.00 O ATOM 633 CB CYS A 42 -8.125 -5.499 5.926 1.00 0.00 C ATOM 634 SG CYS A 42 -6.858 -4.963 7.120 1.00 0.00 S ATOM 0 H CYS A 42 -5.893 -5.992 4.820 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.601 -5.521 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.074 -5.030 6.185 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.266 -6.576 6.021 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.533 -5.962 7.886 1.00 0.00 H new ATOM 639 N MET A 43 -8.716 -2.934 4.635 1.00 0.00 N ATOM 640 CA MET A 43 -8.715 -1.480 4.517 1.00 0.00 C ATOM 641 C MET A 43 -7.697 -0.859 5.468 1.00 0.00 C ATOM 642 O MET A 43 -7.448 0.347 5.426 1.00 0.00 O ATOM 643 CB MET A 43 -10.109 -0.923 4.810 1.00 0.00 C ATOM 644 CG MET A 43 -10.323 0.487 4.283 1.00 0.00 C ATOM 645 SD MET A 43 -9.880 1.753 5.487 1.00 0.00 S ATOM 646 CE MET A 43 -10.872 1.249 6.890 1.00 0.00 C ATOM 0 H MET A 43 -9.586 -3.328 4.993 1.00 0.00 H new ATOM 0 HA MET A 43 -8.436 -1.223 3.495 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.855 -1.584 4.369 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.275 -0.928 5.887 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.730 0.627 3.379 1.00 0.00 H new ATOM 0 HG3 MET A 43 -11.368 0.610 4.000 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.201 2.131 7.438 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.742 0.694 6.540 1.00 0.00 H new ATOM 0 HE3 MET A 43 -10.277 0.615 7.547 1.00 0.00 H new ATOM 656 N LEU A 44 -7.111 -1.688 6.325 1.00 0.00 N ATOM 657 CA LEU A 44 -6.120 -1.219 7.287 1.00 0.00 C ATOM 658 C LEU A 44 -4.706 -1.541 6.813 1.00 0.00 C ATOM 659 O LEU A 44 -3.766 -0.792 7.077 1.00 0.00 O ATOM 660 CB LEU A 44 -6.368 -1.855 8.656 1.00 0.00 C ATOM 661 CG LEU A 44 -7.767 -1.661 9.243 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.039 -2.691 10.328 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.922 -0.251 9.794 1.00 0.00 C ATOM 0 H LEU A 44 -7.305 -2.688 6.373 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.217 -0.137 7.373 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.174 -2.925 8.578 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.641 -1.450 9.360 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.497 -1.802 8.446 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.039 -2.537 10.734 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.970 -3.693 9.904 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.304 -2.583 11.125 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.923 -0.130 10.208 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.183 -0.083 10.577 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.771 0.472 8.992 1.00 0.00 H new ATOM 675 N HIS A 45 -4.564 -2.660 6.109 1.00 0.00 N ATOM 676 CA HIS A 45 -3.265 -3.080 5.595 1.00 0.00 C ATOM 677 C HIS A 45 -3.264 -3.096 4.070 1.00 0.00 C ATOM 678 O HIS A 45 -2.458 -3.788 3.447 1.00 0.00 O ATOM 679 CB HIS A 45 -2.905 -4.466 6.132 1.00 0.00 C ATOM 680 CG HIS A 45 -2.704 -4.500 7.616 1.00 0.00 C ATOM 681 ND1 HIS A 45 -1.946 -3.723 8.425 1.00 0.00 N flip ATOM 682 CD2 HIS A 45 -3.322 -5.417 8.438 1.00 0.00 C flip ATOM 683 CE1 HIS A 45 -2.120 -4.180 9.708 1.00 0.00 C flip ATOM 684 NE2 HIS A 45 -2.955 -5.202 9.689 1.00 0.00 N flip ATOM 0 H HIS A 45 -5.332 -3.292 5.882 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.518 -2.362 5.933 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.696 -5.167 5.865 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.994 -4.811 5.642 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.001 -6.191 8.111 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.650 -3.770 10.590 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.264 -5.735 10.502 1.00 0.00 H new ATOM 692 N ARG A 46 -4.173 -2.331 3.474 1.00 0.00 N ATOM 693 CA ARG A 46 -4.278 -2.260 2.022 1.00 0.00 C ATOM 694 C ARG A 46 -3.149 -1.417 1.436 1.00 0.00 C ATOM 695 O ARG A 46 -2.654 -1.697 0.343 1.00 0.00 O ATOM 696 CB ARG A 46 -5.631 -1.672 1.615 1.00 0.00 C ATOM 697 CG ARG A 46 -5.992 -0.400 2.364 1.00 0.00 C ATOM 698 CD ARG A 46 -6.861 0.517 1.518 1.00 0.00 C ATOM 699 NE ARG A 46 -6.118 1.102 0.405 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.476 2.224 -0.209 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.561 2.879 0.180 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.748 2.693 -1.214 1.00 0.00 N ATOM 0 H ARG A 46 -4.847 -1.752 3.975 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.196 -3.273 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.620 -1.463 0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.408 -2.417 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.518 -0.655 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.081 0.124 2.653 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.711 -0.045 1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.264 1.314 2.144 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.278 0.622 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.123 2.522 0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.834 3.740 -0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.912 2.192 -1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.024 3.555 -1.685 1.00 0.00 H new ATOM 716 N LEU A 47 -2.746 -0.385 2.169 1.00 0.00 N ATOM 717 CA LEU A 47 -1.676 0.499 1.723 1.00 0.00 C ATOM 718 C LEU A 47 -0.361 -0.262 1.589 1.00 0.00 C ATOM 719 O LEU A 47 -0.114 -1.251 2.280 1.00 0.00 O ATOM 720 CB LEU A 47 -1.507 1.663 2.701 1.00 0.00 C ATOM 721 CG LEU A 47 -2.674 2.648 2.781 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.732 3.297 4.155 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.553 3.706 1.694 1.00 0.00 C ATOM 0 H LEU A 47 -3.145 -0.140 3.075 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.949 0.892 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.335 1.253 3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.609 2.216 2.425 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.601 2.097 2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.569 3.995 4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.866 2.528 4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.803 3.835 4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.392 4.399 1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.619 4.253 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.562 3.225 0.716 1.00 0.00 H new ATOM 735 N PRO A 48 0.506 0.208 0.679 1.00 0.00 N ATOM 736 CA PRO A 48 1.812 -0.412 0.435 1.00 0.00 C ATOM 737 C PRO A 48 2.775 -0.213 1.600 1.00 0.00 C ATOM 738 O PRO A 48 3.409 -1.161 2.062 1.00 0.00 O ATOM 739 CB PRO A 48 2.322 0.315 -0.811 1.00 0.00 C ATOM 740 CG PRO A 48 1.629 1.633 -0.792 1.00 0.00 C ATOM 741 CD PRO A 48 0.278 1.382 -0.180 1.00 0.00 C ATOM 0 HA PRO A 48 1.734 -1.492 0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.405 0.437 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.088 -0.242 -1.718 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.192 2.362 -0.209 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.532 2.037 -1.800 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.068 2.240 0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.477 1.183 -0.941 1.00 0.00 H new ATOM 749 N GLU A 49 2.879 1.027 2.071 1.00 0.00 N ATOM 750 CA GLU A 49 3.766 1.349 3.182 1.00 0.00 C ATOM 751 C GLU A 49 3.415 0.522 4.416 1.00 0.00 C ATOM 752 O GLU A 49 4.269 0.261 5.263 1.00 0.00 O ATOM 753 CB GLU A 49 3.683 2.840 3.514 1.00 0.00 C ATOM 754 CG GLU A 49 2.284 3.307 3.877 1.00 0.00 C ATOM 755 CD GLU A 49 1.500 3.792 2.673 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.070 3.814 1.562 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.316 4.151 2.842 1.00 0.00 O ATOM 0 H GLU A 49 2.360 1.823 1.700 1.00 0.00 H new ATOM 0 HA GLU A 49 4.785 1.107 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.356 3.057 4.344 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.038 3.414 2.658 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.744 2.488 4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.352 4.111 4.610 1.00 0.00 H new ATOM 764 N GLN A 50 2.153 0.116 4.509 1.00 0.00 N ATOM 765 CA GLN A 50 1.689 -0.680 5.639 1.00 0.00 C ATOM 766 C GLN A 50 2.342 -2.058 5.640 1.00 0.00 C ATOM 767 O GLN A 50 2.741 -2.567 6.688 1.00 0.00 O ATOM 768 CB GLN A 50 0.166 -0.824 5.597 1.00 0.00 C ATOM 769 CG GLN A 50 -0.576 0.424 6.045 1.00 0.00 C ATOM 770 CD GLN A 50 -0.242 0.823 7.469 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.552 0.101 8.417 1.00 0.00 O ATOM 772 NE2 GLN A 50 0.395 1.977 7.627 1.00 0.00 N ATOM 0 H GLN A 50 1.434 0.325 3.816 1.00 0.00 H new ATOM 0 HA GLN A 50 1.973 -0.163 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.139 -1.073 4.581 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.129 -1.659 6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.331 1.248 5.374 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.649 0.253 5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.633 2.544 6.813 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.647 2.297 8.562 1.00 0.00 H new ATOM 781 N HIS A 51 2.449 -2.658 4.459 1.00 0.00 N ATOM 782 CA HIS A 51 3.055 -3.977 4.323 1.00 0.00 C ATOM 783 C HIS A 51 4.365 -3.897 3.544 1.00 0.00 C ATOM 784 O HIS A 51 4.712 -4.813 2.799 1.00 0.00 O ATOM 785 CB HIS A 51 2.090 -4.935 3.624 1.00 0.00 C ATOM 786 CG HIS A 51 1.757 -4.531 2.221 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.619 -3.826 1.891 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.421 -4.736 1.059 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.597 -3.615 0.587 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.679 -4.158 0.058 1.00 0.00 N ATOM 0 H HIS A 51 2.124 -2.251 3.582 1.00 0.00 H new ATOM 0 HA HIS A 51 3.270 -4.355 5.322 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.527 -5.933 3.612 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.169 -4.997 4.204 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.094 -3.516 2.551 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.360 -5.257 0.941 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.175 -3.088 0.045 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.923 -4.149 -0.932 1.00 0.00 H new ATOM 798 N ASP A 52 5.086 -2.795 3.722 1.00 0.00 N ATOM 799 CA ASP A 52 6.357 -2.595 3.036 1.00 0.00 C ATOM 800 C ASP A 52 6.328 -3.220 1.644 1.00 0.00 C ATOM 801 O ASP A 52 7.268 -3.905 1.240 1.00 0.00 O ATOM 802 CB ASP A 52 7.502 -3.195 3.854 1.00 0.00 C ATOM 803 CG ASP A 52 7.574 -2.622 5.255 1.00 0.00 C ATOM 804 OD1 ASP A 52 7.875 -1.417 5.390 1.00 0.00 O ATOM 805 OD2 ASP A 52 7.328 -3.378 6.218 1.00 0.00 O ATOM 0 H ASP A 52 4.812 -2.027 4.335 1.00 0.00 H new ATOM 0 HA ASP A 52 6.519 -1.522 2.930 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.375 -4.276 3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.446 -3.012 3.341 1.00 0.00 H new ATOM 810 N CYS A 53 5.243 -2.980 0.916 1.00 0.00 N ATOM 811 CA CYS A 53 5.090 -3.519 -0.430 1.00 0.00 C ATOM 812 C CYS A 53 6.428 -3.542 -1.162 1.00 0.00 C ATOM 813 O CYS A 53 7.241 -2.628 -1.023 1.00 0.00 O ATOM 814 CB CYS A 53 4.076 -2.690 -1.222 1.00 0.00 C ATOM 815 SG CYS A 53 3.578 -3.440 -2.805 1.00 0.00 S ATOM 0 H CYS A 53 4.456 -2.415 1.236 1.00 0.00 H new ATOM 0 HA CYS A 53 4.725 -4.543 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.188 -2.539 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.501 -1.705 -1.416 1.00 0.00 H new ATOM 0 HG CYS A 53 2.966 -4.565 -2.579 1.00 0.00 H new ATOM 820 N THR A 54 6.650 -4.594 -1.945 1.00 0.00 N ATOM 821 CA THR A 54 7.889 -4.737 -2.699 1.00 0.00 C ATOM 822 C THR A 54 7.787 -4.056 -4.059 1.00 0.00 C ATOM 823 O THR A 54 8.790 -3.617 -4.621 1.00 0.00 O ATOM 824 CB THR A 54 8.253 -6.219 -2.906 1.00 0.00 C ATOM 825 OG1 THR A 54 9.465 -6.326 -3.659 1.00 0.00 O ATOM 826 CG2 THR A 54 7.134 -6.955 -3.628 1.00 0.00 C ATOM 0 H THR A 54 5.988 -5.359 -2.073 1.00 0.00 H new ATOM 0 HA THR A 54 8.672 -4.257 -2.113 1.00 0.00 H new ATOM 0 HB THR A 54 8.394 -6.676 -1.926 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.690 -7.272 -3.785 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.414 -8.000 -3.763 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.220 -6.897 -3.037 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.966 -6.496 -4.602 1.00 0.00 H new ATOM 834 N PHE A 55 6.569 -3.971 -4.583 1.00 0.00 N ATOM 835 CA PHE A 55 6.336 -3.343 -5.878 1.00 0.00 C ATOM 836 C PHE A 55 6.700 -1.862 -5.838 1.00 0.00 C ATOM 837 O PHE A 55 6.870 -1.282 -4.765 1.00 0.00 O ATOM 838 CB PHE A 55 4.872 -3.508 -6.293 1.00 0.00 C ATOM 839 CG PHE A 55 4.674 -3.568 -7.781 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.123 -4.657 -8.510 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.037 -2.535 -8.450 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.942 -4.713 -9.879 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.854 -2.586 -9.819 1.00 0.00 C ATOM 844 CZ PHE A 55 4.306 -3.677 -10.534 1.00 0.00 C ATOM 0 H PHE A 55 5.728 -4.329 -4.131 1.00 0.00 H new ATOM 0 HA PHE A 55 6.973 -3.836 -6.612 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.476 -4.419 -5.845 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.293 -2.677 -5.891 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.620 -5.471 -8.003 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.679 -1.680 -7.895 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.298 -5.567 -10.436 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.358 -1.773 -10.329 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.162 -3.720 -11.604 1.00 0.00 H new