USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 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= 0.189 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.543 USER MOD Set 1.3: A 51 HIS : no HD1:sc= -5.3! C(o=-6!,f=-7.7!) USER MOD Set 1.4: A 53 CYS SG : rot 66:sc= -0.395 USER MOD Set 2.1: A 18 CYS SG : rot 151:sc= -0.534 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -2.76 USER MOD Set 2.3: A 42 CYS SG : rot -124:sc= 0.424 USER MOD Set 2.4: A 45 HIS : no HD1:sc= -0.123 K(o=-3.2,f=-4.7) USER MOD Set 2.5: A 50 GLN : amide:sc= -0.171 K(o=-3.2,f=-5) USER MOD Single : A 20 GLN : amide:sc= -0.701 X(o=-0.7,f=-1.2) USER MOD Single : A 22 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.55) 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= -0.588 X(o=-0.59,f=-0.85) USER MOD Single : A 30 GLN : amide:sc= -0.267 X(o=-0.27,f=0) USER MOD Single : A 34 SER OG : rot -94:sc= 1.13 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 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.201 -13.310 2.967 1.00 0.00 N ATOM 233 CA ARG A 17 -8.757 -12.755 4.241 1.00 0.00 C ATOM 234 C ARG A 17 -7.410 -12.056 4.089 1.00 0.00 C ATOM 235 O ARG A 17 -6.534 -12.523 3.360 1.00 0.00 O ATOM 236 CB ARG A 17 -8.655 -13.860 5.294 1.00 0.00 C ATOM 237 CG ARG A 17 -9.942 -14.648 5.477 1.00 0.00 C ATOM 238 CD ARG A 17 -9.991 -15.326 6.837 1.00 0.00 C ATOM 239 NE ARG A 17 -9.282 -16.603 6.838 1.00 0.00 N ATOM 240 CZ ARG A 17 -8.774 -17.160 7.931 1.00 0.00 C ATOM 241 NH1 ARG A 17 -8.895 -16.556 9.105 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.142 -18.325 7.851 1.00 0.00 N ATOM 0 HA ARG A 17 -9.493 -12.020 4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.856 -14.546 5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.372 -13.416 6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.797 -13.980 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.025 -15.399 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.552 -14.667 7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.030 -15.488 7.124 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.171 -17.094 5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.379 -15.661 9.170 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.504 -16.987 9.943 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.047 -18.793 6.950 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.752 -18.752 8.691 1.00 0.00 H new ATOM 256 N CYS A 18 -7.250 -10.934 4.783 1.00 0.00 N ATOM 257 CA CYS A 18 -6.011 -10.169 4.725 1.00 0.00 C ATOM 258 C CYS A 18 -4.798 -11.093 4.778 1.00 0.00 C ATOM 259 O CYS A 18 -4.916 -12.272 5.112 1.00 0.00 O ATOM 260 CB CYS A 18 -5.952 -9.166 5.879 1.00 0.00 C ATOM 261 SG CYS A 18 -4.640 -7.914 5.710 1.00 0.00 S ATOM 0 H CYS A 18 -7.964 -10.535 5.392 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.992 -9.627 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.914 -8.660 5.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.802 -9.710 6.812 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.005 -6.819 6.308 1.00 0.00 H new ATOM 266 N PHE A 19 -3.631 -10.549 4.448 1.00 0.00 N ATOM 267 CA PHE A 19 -2.396 -11.325 4.457 1.00 0.00 C ATOM 268 C PHE A 19 -1.558 -10.998 5.689 1.00 0.00 C ATOM 269 O PHE A 19 -0.522 -11.617 5.929 1.00 0.00 O ATOM 270 CB PHE A 19 -1.587 -11.049 3.188 1.00 0.00 C ATOM 271 CG PHE A 19 -0.102 -11.142 3.392 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.570 -10.184 4.134 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.622 -12.188 2.843 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.937 -10.267 4.322 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.989 -12.276 3.028 1.00 0.00 C ATOM 276 CZ PHE A 19 2.647 -11.315 3.770 1.00 0.00 C ATOM 0 H PHE A 19 -3.515 -9.574 4.171 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.660 -12.382 4.489 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.885 -11.758 2.416 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.833 -10.053 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.020 -9.363 4.570 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.112 -12.944 2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.450 -9.513 4.900 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.542 -13.095 2.593 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.715 -11.383 3.918 1.00 0.00 H new ATOM 286 N GLN A 20 -2.014 -10.020 6.465 1.00 0.00 N ATOM 287 CA GLN A 20 -1.306 -9.610 7.672 1.00 0.00 C ATOM 288 C GLN A 20 -2.146 -9.881 8.915 1.00 0.00 C ATOM 289 O GLN A 20 -1.634 -10.348 9.933 1.00 0.00 O ATOM 290 CB GLN A 20 -0.948 -8.124 7.598 1.00 0.00 C ATOM 291 CG GLN A 20 0.322 -7.766 8.354 1.00 0.00 C ATOM 292 CD GLN A 20 1.521 -8.571 7.894 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.792 -9.655 8.413 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.248 -8.045 6.915 1.00 0.00 N ATOM 0 H GLN A 20 -2.870 -9.497 6.280 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.389 -10.195 7.741 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.831 -7.838 6.553 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.776 -7.539 7.998 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.531 -6.704 8.224 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.165 -7.932 9.420 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.987 -7.144 6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.067 -8.542 6.564 1.00 0.00 H new ATOM 303 N CYS A 21 -3.438 -9.585 8.826 1.00 0.00 N ATOM 304 CA CYS A 21 -4.350 -9.796 9.944 1.00 0.00 C ATOM 305 C CYS A 21 -5.288 -10.968 9.667 1.00 0.00 C ATOM 306 O CYS A 21 -6.045 -11.389 10.541 1.00 0.00 O ATOM 307 CB CYS A 21 -5.164 -8.529 10.211 1.00 0.00 C ATOM 308 SG CYS A 21 -6.198 -7.999 8.808 1.00 0.00 S ATOM 0 H CYS A 21 -3.877 -9.198 7.991 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.755 -10.030 10.827 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.804 -8.697 11.077 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.482 -7.720 10.471 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.457 -7.869 7.748 1.00 0.00 H new ATOM 313 N GLN A 22 -5.231 -11.488 8.445 1.00 0.00 N ATOM 314 CA GLN A 22 -6.076 -12.610 8.053 1.00 0.00 C ATOM 315 C GLN A 22 -7.545 -12.310 8.334 1.00 0.00 C ATOM 316 O GLN A 22 -8.323 -13.209 8.656 1.00 0.00 O ATOM 317 CB GLN A 22 -5.651 -13.879 8.794 1.00 0.00 C ATOM 318 CG GLN A 22 -4.331 -14.454 8.308 1.00 0.00 C ATOM 319 CD GLN A 22 -3.132 -13.688 8.832 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.023 -13.428 10.031 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.225 -13.322 7.934 1.00 0.00 N ATOM 0 H GLN A 22 -4.609 -11.151 7.710 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.955 -12.766 6.981 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.572 -13.659 9.859 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.430 -14.633 8.682 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.256 -15.496 8.620 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.315 -14.445 7.218 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.356 -13.559 6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.397 -12.804 8.228 1.00 0.00 H new ATOM 330 N THR A 23 -7.919 -11.040 8.211 1.00 0.00 N ATOM 331 CA THR A 23 -9.293 -10.621 8.454 1.00 0.00 C ATOM 332 C THR A 23 -10.130 -10.717 7.183 1.00 0.00 C ATOM 333 O THR A 23 -9.726 -10.236 6.124 1.00 0.00 O ATOM 334 CB THR A 23 -9.355 -9.178 8.988 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.563 -8.982 9.732 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.289 -8.175 7.846 1.00 0.00 C ATOM 0 H THR A 23 -7.289 -10.284 7.944 1.00 0.00 H new ATOM 0 HA THR A 23 -9.700 -11.296 9.206 1.00 0.00 H new ATOM 0 HB THR A 23 -8.497 -9.019 9.641 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.594 -8.062 10.069 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.334 -7.163 8.248 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.355 -8.307 7.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.130 -8.336 7.171 1.00 0.00 H new ATOM 344 N LYS A 24 -11.298 -11.341 7.294 1.00 0.00 N ATOM 345 CA LYS A 24 -12.193 -11.499 6.154 1.00 0.00 C ATOM 346 C LYS A 24 -12.339 -10.186 5.391 1.00 0.00 C ATOM 347 O LYS A 24 -12.340 -9.108 5.986 1.00 0.00 O ATOM 348 CB LYS A 24 -13.567 -11.984 6.623 1.00 0.00 C ATOM 349 CG LYS A 24 -14.390 -10.909 7.311 1.00 0.00 C ATOM 350 CD LYS A 24 -14.167 -10.912 8.814 1.00 0.00 C ATOM 351 CE LYS A 24 -14.903 -12.063 9.484 1.00 0.00 C ATOM 352 NZ LYS A 24 -14.412 -12.303 10.869 1.00 0.00 N ATOM 0 H LYS A 24 -11.647 -11.746 8.163 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.761 -12.242 5.484 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.122 -12.361 5.764 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.433 -12.821 7.308 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.126 -9.932 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.447 -11.068 7.099 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.100 -10.989 9.025 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.508 -9.966 9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.971 -11.846 9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.776 -12.969 8.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.938 -13.095 11.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.399 -12.535 10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.556 -11.447 11.442 1.00 0.00 H new ATOM 366 N LEU A 25 -12.462 -10.285 4.072 1.00 0.00 N ATOM 367 CA LEU A 25 -12.610 -9.105 3.227 1.00 0.00 C ATOM 368 C LEU A 25 -13.884 -9.189 2.392 1.00 0.00 C ATOM 369 O LEU A 25 -14.039 -10.092 1.571 1.00 0.00 O ATOM 370 CB LEU A 25 -11.395 -8.954 2.311 1.00 0.00 C ATOM 371 CG LEU A 25 -10.027 -9.081 2.983 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.949 -9.370 1.950 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.696 -7.816 3.762 1.00 0.00 C ATOM 0 H LEU A 25 -12.462 -11.170 3.565 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.680 -8.231 3.875 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.462 -9.706 1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.450 -7.980 1.826 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.064 -9.916 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.983 -9.457 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.178 -10.304 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.912 -8.557 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.719 -7.924 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.678 -6.964 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.453 -7.652 4.529 1.00 0.00 H new ATOM 385 N GLU A 26 -14.790 -8.241 2.607 1.00 0.00 N ATOM 386 CA GLU A 26 -16.050 -8.209 1.873 1.00 0.00 C ATOM 387 C GLU A 26 -15.808 -8.341 0.372 1.00 0.00 C ATOM 388 O GLU A 26 -14.763 -7.934 -0.138 1.00 0.00 O ATOM 389 CB GLU A 26 -16.804 -6.910 2.167 1.00 0.00 C ATOM 390 CG GLU A 26 -17.234 -6.771 3.617 1.00 0.00 C ATOM 391 CD GLU A 26 -16.165 -6.135 4.484 1.00 0.00 C ATOM 392 OE1 GLU A 26 -15.712 -5.021 4.146 1.00 0.00 O ATOM 393 OE2 GLU A 26 -15.781 -6.750 5.501 1.00 0.00 O ATOM 0 H GLU A 26 -14.676 -7.485 3.283 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.655 -9.054 2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.170 -6.064 1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.686 -6.859 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.142 -6.170 3.667 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.481 -7.755 4.015 1.00 0.00 H new ATOM 400 N LEU A 27 -16.780 -8.913 -0.330 1.00 0.00 N ATOM 401 CA LEU A 27 -16.674 -9.100 -1.772 1.00 0.00 C ATOM 402 C LEU A 27 -16.037 -7.882 -2.434 1.00 0.00 C ATOM 403 O LEU A 27 -15.178 -8.014 -3.306 1.00 0.00 O ATOM 404 CB LEU A 27 -18.055 -9.359 -2.376 1.00 0.00 C ATOM 405 CG LEU A 27 -18.074 -10.057 -3.736 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.226 -9.292 -4.740 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.584 -11.492 -3.606 1.00 0.00 C ATOM 0 H LEU A 27 -17.651 -9.255 0.077 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.036 -9.965 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.629 -9.962 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.572 -8.404 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.102 -10.076 -4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.251 -9.804 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.621 -8.282 -4.855 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.197 -9.241 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.604 -11.973 -4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.564 -11.495 -3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.232 -12.037 -2.920 1.00 0.00 H new ATOM 419 N VAL A 28 -16.463 -6.696 -2.013 1.00 0.00 N ATOM 420 CA VAL A 28 -15.933 -5.454 -2.562 1.00 0.00 C ATOM 421 C VAL A 28 -14.512 -5.198 -2.070 1.00 0.00 C ATOM 422 O VAL A 28 -13.653 -4.754 -2.831 1.00 0.00 O ATOM 423 CB VAL A 28 -16.818 -4.251 -2.186 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.890 -4.091 -0.675 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.296 -2.981 -2.840 1.00 0.00 C ATOM 0 H VAL A 28 -17.174 -6.569 -1.293 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.925 -5.565 -3.646 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.827 -4.435 -2.556 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.520 -3.236 -0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.314 -4.993 -0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.888 -3.929 -0.278 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.933 -2.141 -2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.277 -2.790 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.303 -3.100 -3.923 1.00 0.00 H new ATOM 435 N GLN A 29 -14.274 -5.482 -0.794 1.00 0.00 N ATOM 436 CA GLN A 29 -12.957 -5.282 -0.201 1.00 0.00 C ATOM 437 C GLN A 29 -11.893 -6.071 -0.958 1.00 0.00 C ATOM 438 O GLN A 29 -10.945 -5.497 -1.492 1.00 0.00 O ATOM 439 CB GLN A 29 -12.968 -5.701 1.271 1.00 0.00 C ATOM 440 CG GLN A 29 -13.321 -4.570 2.222 1.00 0.00 C ATOM 441 CD GLN A 29 -12.599 -3.279 1.889 1.00 0.00 C ATOM 442 OE1 GLN A 29 -13.147 -2.403 1.220 1.00 0.00 O ATOM 443 NE2 GLN A 29 -11.362 -3.155 2.356 1.00 0.00 N ATOM 0 H GLN A 29 -14.975 -5.851 -0.151 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.714 -4.222 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.683 -6.513 1.404 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.986 -6.094 1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.397 -4.398 2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.074 -4.867 3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.947 -3.907 2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.827 -2.308 2.164 1.00 0.00 H new ATOM 452 N GLN A 30 -12.059 -7.389 -0.999 1.00 0.00 N ATOM 453 CA GLN A 30 -11.112 -8.256 -1.691 1.00 0.00 C ATOM 454 C GLN A 30 -10.558 -7.573 -2.936 1.00 0.00 C ATOM 455 O GLN A 30 -9.410 -7.796 -3.318 1.00 0.00 O ATOM 456 CB GLN A 30 -11.783 -9.576 -2.074 1.00 0.00 C ATOM 457 CG GLN A 30 -12.136 -10.448 -0.880 1.00 0.00 C ATOM 458 CD GLN A 30 -12.932 -11.678 -1.271 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.372 -12.671 -1.737 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.245 -11.619 -1.084 1.00 0.00 N ATOM 0 H GLN A 30 -12.839 -7.880 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.283 -8.461 -1.013 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.691 -9.362 -2.638 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.120 -10.132 -2.736 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.220 -10.757 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.710 -9.861 -0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.667 -10.776 -0.695 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.831 -12.417 -1.329 1.00 0.00 H new ATOM 469 N GLU A 31 -11.382 -6.740 -3.565 1.00 0.00 N ATOM 470 CA GLU A 31 -10.973 -6.026 -4.769 1.00 0.00 C ATOM 471 C GLU A 31 -10.167 -4.780 -4.415 1.00 0.00 C ATOM 472 O GLU A 31 -9.044 -4.597 -4.888 1.00 0.00 O ATOM 473 CB GLU A 31 -12.199 -5.635 -5.598 1.00 0.00 C ATOM 474 CG GLU A 31 -12.983 -6.826 -6.122 1.00 0.00 C ATOM 475 CD GLU A 31 -13.914 -6.455 -7.260 1.00 0.00 C ATOM 476 OE1 GLU A 31 -15.063 -6.052 -6.979 1.00 0.00 O ATOM 477 OE2 GLU A 31 -13.496 -6.569 -8.431 1.00 0.00 O ATOM 0 H GLU A 31 -12.336 -6.543 -3.261 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.342 -6.691 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.858 -5.017 -4.988 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.877 -5.023 -6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.287 -7.593 -6.462 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.564 -7.260 -5.309 1.00 0.00 H new ATOM 484 N LEU A 32 -10.746 -3.925 -3.579 1.00 0.00 N ATOM 485 CA LEU A 32 -10.083 -2.695 -3.161 1.00 0.00 C ATOM 486 C LEU A 32 -8.771 -3.000 -2.446 1.00 0.00 C ATOM 487 O LEU A 32 -7.696 -2.629 -2.914 1.00 0.00 O ATOM 488 CB LEU A 32 -11.000 -1.884 -2.244 1.00 0.00 C ATOM 489 CG LEU A 32 -11.926 -0.883 -2.935 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.856 -1.596 -3.905 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.726 -0.097 -1.906 1.00 0.00 C ATOM 0 H LEU A 32 -11.674 -4.061 -3.177 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.862 -2.109 -4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.613 -2.579 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.380 -1.342 -1.531 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.313 -0.182 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.507 -0.867 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.266 -2.112 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.462 -2.321 -3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.379 0.611 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.329 -0.784 -1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.044 0.446 -1.252 1.00 0.00 H new ATOM 503 N GLY A 33 -8.867 -3.682 -1.308 1.00 0.00 N ATOM 504 CA GLY A 33 -7.681 -4.027 -0.547 1.00 0.00 C ATOM 505 C GLY A 33 -6.579 -4.598 -1.419 1.00 0.00 C ATOM 506 O GLY A 33 -5.402 -4.301 -1.216 1.00 0.00 O ATOM 0 H GLY A 33 -9.746 -4.001 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.311 -3.139 -0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.945 -4.753 0.222 1.00 0.00 H new ATOM 510 N SER A 34 -6.962 -5.420 -2.390 1.00 0.00 N ATOM 511 CA SER A 34 -5.997 -6.039 -3.292 1.00 0.00 C ATOM 512 C SER A 34 -4.845 -5.084 -3.593 1.00 0.00 C ATOM 513 O SER A 34 -5.011 -3.865 -3.568 1.00 0.00 O ATOM 514 CB SER A 34 -6.681 -6.456 -4.596 1.00 0.00 C ATOM 515 OG SER A 34 -6.740 -5.376 -5.510 1.00 0.00 O ATOM 0 H SER A 34 -7.933 -5.673 -2.573 1.00 0.00 H new ATOM 0 HA SER A 34 -5.594 -6.925 -2.801 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.138 -7.287 -5.045 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.689 -6.812 -4.384 1.00 0.00 H new ATOM 0 HG SER A 34 -7.597 -4.910 -5.411 1.00 0.00 H new ATOM 521 N CYS A 35 -3.677 -5.649 -3.877 1.00 0.00 N ATOM 522 CA CYS A 35 -2.495 -4.851 -4.182 1.00 0.00 C ATOM 523 C CYS A 35 -1.891 -5.264 -5.521 1.00 0.00 C ATOM 524 O CYS A 35 -2.383 -6.180 -6.180 1.00 0.00 O ATOM 525 CB CYS A 35 -1.453 -5.001 -3.072 1.00 0.00 C ATOM 526 SG CYS A 35 -0.367 -3.552 -2.871 1.00 0.00 S ATOM 0 H CYS A 35 -3.523 -6.657 -3.902 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.799 -3.806 -4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.967 -5.190 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.838 -5.876 -3.281 1.00 0.00 H new ATOM 0 HG CYS A 35 0.875 -3.936 -2.876 1.00 0.00 H new ATOM 531 N ARG A 36 -0.822 -4.581 -5.916 1.00 0.00 N ATOM 532 CA ARG A 36 -0.151 -4.876 -7.177 1.00 0.00 C ATOM 533 C ARG A 36 0.885 -5.982 -6.996 1.00 0.00 C ATOM 534 O ARG A 36 1.072 -6.822 -7.878 1.00 0.00 O ATOM 535 CB ARG A 36 0.523 -3.617 -7.726 1.00 0.00 C ATOM 536 CG ARG A 36 -0.313 -2.358 -7.564 1.00 0.00 C ATOM 537 CD ARG A 36 0.109 -1.279 -8.549 1.00 0.00 C ATOM 538 NE ARG A 36 -0.970 -0.331 -8.816 1.00 0.00 N ATOM 539 CZ ARG A 36 -0.831 0.740 -9.590 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.333 0.997 -10.171 1.00 0.00 N ATOM 541 NH2 ARG A 36 -1.860 1.556 -9.786 1.00 0.00 N ATOM 0 H ARG A 36 -0.402 -3.820 -5.382 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.902 -5.218 -7.889 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.478 -3.476 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.742 -3.764 -8.784 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.366 -2.597 -7.714 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.213 -1.982 -6.546 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.972 -0.744 -8.153 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.423 -1.744 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.879 -0.500 -8.385 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.125 0.372 -10.024 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.436 1.820 -10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.757 1.361 -9.342 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.753 2.378 -10.380 1.00 0.00 H new ATOM 555 N CYS A 37 1.554 -5.977 -5.849 1.00 0.00 N ATOM 556 CA CYS A 37 2.571 -6.979 -5.552 1.00 0.00 C ATOM 557 C CYS A 37 2.031 -8.387 -5.783 1.00 0.00 C ATOM 558 O CYS A 37 2.720 -9.245 -6.333 1.00 0.00 O ATOM 559 CB CYS A 37 3.051 -6.835 -4.106 1.00 0.00 C ATOM 560 SG CYS A 37 1.709 -6.821 -2.875 1.00 0.00 S ATOM 0 H CYS A 37 1.411 -5.290 -5.109 1.00 0.00 H new ATOM 0 HA CYS A 37 3.413 -6.817 -6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.731 -7.655 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.623 -5.912 -4.015 1.00 0.00 H new ATOM 0 HG CYS A 37 2.214 -6.697 -1.684 1.00 0.00 H new ATOM 565 N GLY A 38 0.793 -8.617 -5.357 1.00 0.00 N ATOM 566 CA GLY A 38 0.181 -9.922 -5.527 1.00 0.00 C ATOM 567 C GLY A 38 -0.453 -10.436 -4.249 1.00 0.00 C ATOM 568 O GLY A 38 -0.603 -11.644 -4.065 1.00 0.00 O ATOM 0 H GLY A 38 0.203 -7.923 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.577 -9.865 -6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.935 -10.632 -5.866 1.00 0.00 H new ATOM 572 N TYR A 39 -0.822 -9.517 -3.364 1.00 0.00 N ATOM 573 CA TYR A 39 -1.439 -9.884 -2.094 1.00 0.00 C ATOM 574 C TYR A 39 -2.631 -8.983 -1.787 1.00 0.00 C ATOM 575 O TYR A 39 -2.666 -7.820 -2.190 1.00 0.00 O ATOM 576 CB TYR A 39 -0.415 -9.797 -0.962 1.00 0.00 C ATOM 577 CG TYR A 39 0.578 -10.938 -0.954 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.679 -10.932 -1.801 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.415 -12.021 -0.099 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.588 -11.973 -1.798 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.320 -13.065 -0.088 1.00 0.00 C ATOM 582 CZ TYR A 39 2.404 -13.036 -0.939 1.00 0.00 C ATOM 583 OH TYR A 39 3.308 -14.074 -0.932 1.00 0.00 O ATOM 0 H TYR A 39 -0.705 -8.513 -3.502 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.795 -10.911 -2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.127 -8.855 -1.046 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.942 -9.778 -0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.827 -10.100 -2.473 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.434 -12.047 0.568 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.438 -11.954 -2.465 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.179 -13.899 0.584 1.00 0.00 H new ATOM 0 HH TYR A 39 3.034 -14.742 -0.269 1.00 0.00 H new ATOM 593 N VAL A 40 -3.608 -9.529 -1.070 1.00 0.00 N ATOM 594 CA VAL A 40 -4.802 -8.776 -0.706 1.00 0.00 C ATOM 595 C VAL A 40 -4.844 -8.504 0.794 1.00 0.00 C ATOM 596 O VAL A 40 -4.697 -9.417 1.606 1.00 0.00 O ATOM 597 CB VAL A 40 -6.084 -9.524 -1.117 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.318 -8.759 -0.662 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.111 -9.748 -2.621 1.00 0.00 C ATOM 0 H VAL A 40 -3.596 -10.490 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.755 -7.829 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.088 -10.498 -0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.214 -9.303 -0.961 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.302 -8.655 0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.323 -7.770 -1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.024 -10.278 -2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.083 -8.786 -3.133 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.245 -10.341 -2.916 1.00 0.00 H new ATOM 609 N PHE A 41 -5.048 -7.241 1.155 1.00 0.00 N ATOM 610 CA PHE A 41 -5.109 -6.847 2.558 1.00 0.00 C ATOM 611 C PHE A 41 -6.410 -6.109 2.859 1.00 0.00 C ATOM 612 O PHE A 41 -7.217 -5.858 1.963 1.00 0.00 O ATOM 613 CB PHE A 41 -3.913 -5.962 2.914 1.00 0.00 C ATOM 614 CG PHE A 41 -2.638 -6.378 2.238 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.791 -7.299 2.834 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.285 -5.848 1.008 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.616 -7.682 2.215 1.00 0.00 C ATOM 618 CE2 PHE A 41 -1.112 -6.228 0.383 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.277 -7.147 0.987 1.00 0.00 C ATOM 0 H PHE A 41 -5.174 -6.473 0.496 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.076 -7.751 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.140 -4.931 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.766 -5.981 3.994 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.052 -7.722 3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.934 -5.129 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.037 -8.399 2.691 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.849 -5.807 -0.576 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.639 -7.447 0.500 1.00 0.00 H new ATOM 629 N CYS A 42 -6.608 -5.764 4.127 1.00 0.00 N ATOM 630 CA CYS A 42 -7.810 -5.056 4.549 1.00 0.00 C ATOM 631 C CYS A 42 -7.653 -3.551 4.349 1.00 0.00 C ATOM 632 O CYS A 42 -6.625 -3.083 3.859 1.00 0.00 O ATOM 633 CB CYS A 42 -8.116 -5.357 6.017 1.00 0.00 C ATOM 634 SG CYS A 42 -6.792 -4.869 7.168 1.00 0.00 S ATOM 0 H CYS A 42 -5.950 -5.964 4.881 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.640 -5.402 3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.035 -4.843 6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.302 -6.425 6.126 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.430 -5.898 7.875 1.00 0.00 H new ATOM 639 N MET A 43 -8.679 -2.798 4.733 1.00 0.00 N ATOM 640 CA MET A 43 -8.654 -1.347 4.598 1.00 0.00 C ATOM 641 C MET A 43 -7.636 -0.729 5.551 1.00 0.00 C ATOM 642 O MET A 43 -7.437 0.487 5.561 1.00 0.00 O ATOM 643 CB MET A 43 -10.043 -0.764 4.869 1.00 0.00 C ATOM 644 CG MET A 43 -10.216 0.657 4.357 1.00 0.00 C ATOM 645 SD MET A 43 -11.448 1.585 5.290 1.00 0.00 S ATOM 646 CE MET A 43 -10.482 2.101 6.707 1.00 0.00 C ATOM 0 H MET A 43 -9.538 -3.169 5.140 1.00 0.00 H new ATOM 0 HA MET A 43 -8.360 -1.108 3.576 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.793 -1.403 4.404 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.232 -0.780 5.942 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.259 1.177 4.409 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.507 0.628 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.108 2.687 7.380 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.109 1.222 7.232 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.641 2.708 6.372 1.00 0.00 H new ATOM 656 N LEU A 44 -6.994 -1.573 6.351 1.00 0.00 N ATOM 657 CA LEU A 44 -5.996 -1.110 7.309 1.00 0.00 C ATOM 658 C LEU A 44 -4.588 -1.473 6.847 1.00 0.00 C ATOM 659 O LEU A 44 -3.612 -0.829 7.232 1.00 0.00 O ATOM 660 CB LEU A 44 -6.264 -1.714 8.688 1.00 0.00 C ATOM 661 CG LEU A 44 -7.683 -1.542 9.232 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.967 -2.568 10.319 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.883 -0.130 9.763 1.00 0.00 C ATOM 0 H LEU A 44 -7.147 -2.582 6.355 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.069 -0.024 7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.039 -2.780 8.646 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.567 -1.269 9.399 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.386 -1.705 8.415 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.981 -2.430 10.694 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.866 -3.572 9.907 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.257 -2.438 11.136 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.898 -0.026 10.146 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.171 0.061 10.566 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.723 0.587 8.958 1.00 0.00 H new ATOM 675 N HIS A 45 -4.491 -2.507 6.018 1.00 0.00 N ATOM 676 CA HIS A 45 -3.203 -2.954 5.501 1.00 0.00 C ATOM 677 C HIS A 45 -3.209 -2.978 3.975 1.00 0.00 C ATOM 678 O HIS A 45 -2.365 -3.624 3.352 1.00 0.00 O ATOM 679 CB HIS A 45 -2.867 -4.344 6.043 1.00 0.00 C ATOM 680 CG HIS A 45 -2.695 -4.381 7.530 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.212 -5.384 8.323 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.057 -3.531 8.369 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.901 -5.148 9.585 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.200 -4.030 9.641 1.00 0.00 N ATOM 0 H HIS A 45 -5.289 -3.051 5.690 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.441 -2.249 5.833 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.659 -5.037 5.760 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.951 -4.698 5.571 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.533 -2.629 8.090 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.174 -5.765 10.428 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.826 -3.606 10.490 1.00 0.00 H new ATOM 692 N ARG A 46 -4.164 -2.272 3.381 1.00 0.00 N ATOM 693 CA ARG A 46 -4.281 -2.214 1.928 1.00 0.00 C ATOM 694 C ARG A 46 -3.168 -1.361 1.327 1.00 0.00 C ATOM 695 O ARG A 46 -2.772 -1.557 0.178 1.00 0.00 O ATOM 696 CB ARG A 46 -5.645 -1.650 1.527 1.00 0.00 C ATOM 697 CG ARG A 46 -5.977 -0.326 2.195 1.00 0.00 C ATOM 698 CD ARG A 46 -6.868 0.535 1.314 1.00 0.00 C ATOM 699 NE ARG A 46 -6.125 1.149 0.218 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.699 1.650 -0.870 1.00 0.00 C ATOM 701 NH1 ARG A 46 -8.018 1.611 -1.005 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.955 2.193 -1.825 1.00 0.00 N ATOM 0 H ARG A 46 -4.869 -1.732 3.883 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.187 -3.228 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.670 -1.518 0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.417 -2.377 1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.475 -0.512 3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.055 0.212 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.675 -0.075 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.332 1.314 1.919 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.109 1.196 0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.594 1.196 -0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.457 1.996 -1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.941 2.226 -1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.398 2.577 -2.660 1.00 0.00 H new ATOM 716 N LEU A 47 -2.668 -0.412 2.112 1.00 0.00 N ATOM 717 CA LEU A 47 -1.601 0.472 1.658 1.00 0.00 C ATOM 718 C LEU A 47 -0.278 -0.279 1.552 1.00 0.00 C ATOM 719 O LEU A 47 -0.028 -1.249 2.268 1.00 0.00 O ATOM 720 CB LEU A 47 -1.452 1.657 2.614 1.00 0.00 C ATOM 721 CG LEU A 47 -2.636 2.623 2.675 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.732 3.263 4.051 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.511 3.689 1.596 1.00 0.00 C ATOM 0 H LEU A 47 -2.985 -0.236 3.065 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.867 0.842 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.273 1.269 3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.564 2.220 2.327 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.551 2.058 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.580 3.947 4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.870 2.487 4.804 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.815 3.814 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.362 4.367 1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.589 4.250 1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.493 3.214 0.615 1.00 0.00 H new ATOM 735 N PRO A 48 0.592 0.178 0.639 1.00 0.00 N ATOM 736 CA PRO A 48 1.906 -0.435 0.421 1.00 0.00 C ATOM 737 C PRO A 48 2.857 -0.200 1.589 1.00 0.00 C ATOM 738 O PRO A 48 3.559 -1.113 2.022 1.00 0.00 O ATOM 739 CB PRO A 48 2.420 0.269 -0.838 1.00 0.00 C ATOM 740 CG PRO A 48 1.714 1.580 -0.854 1.00 0.00 C ATOM 741 CD PRO A 48 0.361 1.330 -0.249 1.00 0.00 C ATOM 0 HA PRO A 48 1.839 -1.519 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.501 0.402 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.199 -0.311 -1.734 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.265 2.327 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.622 1.961 -1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.001 2.198 0.304 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.385 1.106 -1.012 1.00 0.00 H new ATOM 749 N GLU A 49 2.874 1.030 2.094 1.00 0.00 N ATOM 750 CA GLU A 49 3.741 1.383 3.212 1.00 0.00 C ATOM 751 C GLU A 49 3.359 0.599 4.465 1.00 0.00 C ATOM 752 O GLU A 49 4.141 0.503 5.410 1.00 0.00 O ATOM 753 CB GLU A 49 3.661 2.885 3.493 1.00 0.00 C ATOM 754 CG GLU A 49 2.257 3.371 3.813 1.00 0.00 C ATOM 755 CD GLU A 49 1.497 3.814 2.578 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.044 3.677 1.464 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.355 4.296 2.727 1.00 0.00 O ATOM 0 H GLU A 49 2.298 1.797 1.747 1.00 0.00 H new ATOM 0 HA GLU A 49 4.765 1.125 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.319 3.125 4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.036 3.429 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.704 2.573 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.316 4.202 4.516 1.00 0.00 H new ATOM 764 N GLN A 50 2.153 0.043 4.463 1.00 0.00 N ATOM 765 CA GLN A 50 1.667 -0.731 5.599 1.00 0.00 C ATOM 766 C GLN A 50 2.289 -2.124 5.615 1.00 0.00 C ATOM 767 O GLN A 50 2.628 -2.652 6.674 1.00 0.00 O ATOM 768 CB GLN A 50 0.142 -0.841 5.554 1.00 0.00 C ATOM 769 CG GLN A 50 -0.573 0.401 6.061 1.00 0.00 C ATOM 770 CD GLN A 50 -0.330 0.652 7.536 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.232 -0.284 8.330 1.00 0.00 O ATOM 772 NE2 GLN A 50 -0.230 1.922 7.912 1.00 0.00 N ATOM 0 H GLN A 50 1.494 0.114 3.688 1.00 0.00 H new ATOM 0 HA GLN A 50 1.960 -0.212 6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.170 -1.036 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.170 -1.698 6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.239 1.267 5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.644 0.296 5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.317 2.667 7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.066 2.152 8.892 1.00 0.00 H new ATOM 781 N HIS A 51 2.434 -2.715 4.433 1.00 0.00 N ATOM 782 CA HIS A 51 3.016 -4.047 4.311 1.00 0.00 C ATOM 783 C HIS A 51 4.343 -3.994 3.561 1.00 0.00 C ATOM 784 O HIS A 51 4.698 -4.928 2.841 1.00 0.00 O ATOM 785 CB HIS A 51 2.047 -4.985 3.591 1.00 0.00 C ATOM 786 CG HIS A 51 1.697 -4.537 2.205 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.565 -3.803 1.915 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.337 -4.720 1.027 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.524 -3.556 0.618 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.588 -4.101 0.056 1.00 0.00 N ATOM 0 H HIS A 51 2.157 -2.293 3.547 1.00 0.00 H new ATOM 0 HA HIS A 51 3.202 -4.429 5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.488 -5.981 3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.133 -5.070 4.178 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.264 -5.253 0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.248 -3.003 0.104 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.816 -4.068 -0.938 1.00 0.00 H new ATOM 798 N ASP A 52 5.071 -2.896 3.733 1.00 0.00 N ATOM 799 CA ASP A 52 6.359 -2.722 3.073 1.00 0.00 C ATOM 800 C ASP A 52 6.343 -3.338 1.677 1.00 0.00 C ATOM 801 O ASP A 52 7.266 -4.056 1.293 1.00 0.00 O ATOM 802 CB ASP A 52 7.475 -3.352 3.909 1.00 0.00 C ATOM 803 CG ASP A 52 7.514 -2.810 5.324 1.00 0.00 C ATOM 804 OD1 ASP A 52 7.217 -1.611 5.509 1.00 0.00 O ATOM 805 OD2 ASP A 52 7.841 -3.585 6.247 1.00 0.00 O ATOM 0 H ASP A 52 4.791 -2.113 4.324 1.00 0.00 H new ATOM 0 HA ASP A 52 6.547 -1.653 2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.336 -4.433 3.941 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.435 -3.168 3.426 1.00 0.00 H new ATOM 810 N CYS A 53 5.287 -3.053 0.923 1.00 0.00 N ATOM 811 CA CYS A 53 5.148 -3.579 -0.429 1.00 0.00 C ATOM 812 C CYS A 53 6.497 -3.610 -1.142 1.00 0.00 C ATOM 813 O CYS A 53 7.327 -2.718 -0.964 1.00 0.00 O ATOM 814 CB CYS A 53 4.155 -2.733 -1.229 1.00 0.00 C ATOM 815 SG CYS A 53 3.626 -3.493 -2.798 1.00 0.00 S ATOM 0 H CYS A 53 4.514 -2.460 1.226 1.00 0.00 H new ATOM 0 HA CYS A 53 4.771 -4.599 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.275 -2.546 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.608 -1.764 -1.441 1.00 0.00 H new ATOM 0 HG CYS A 53 2.948 -4.574 -2.550 1.00 0.00 H new ATOM 820 N THR A 54 6.709 -4.644 -1.951 1.00 0.00 N ATOM 821 CA THR A 54 7.956 -4.793 -2.690 1.00 0.00 C ATOM 822 C THR A 54 7.880 -4.095 -4.043 1.00 0.00 C ATOM 823 O THR A 54 8.899 -3.683 -4.599 1.00 0.00 O ATOM 824 CB THR A 54 8.306 -6.277 -2.909 1.00 0.00 C ATOM 825 OG1 THR A 54 9.561 -6.389 -3.589 1.00 0.00 O ATOM 826 CG2 THR A 54 7.222 -6.974 -3.717 1.00 0.00 C ATOM 0 H THR A 54 6.033 -5.391 -2.111 1.00 0.00 H new ATOM 0 HA THR A 54 8.737 -4.329 -2.088 1.00 0.00 H new ATOM 0 HB THR A 54 8.377 -6.759 -1.934 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.777 -7.335 -3.723 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.491 -8.021 -3.859 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.274 -6.912 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.124 -6.489 -4.688 1.00 0.00 H new ATOM 834 N PHE A 55 6.667 -3.963 -4.568 1.00 0.00 N ATOM 835 CA PHE A 55 6.458 -3.315 -5.857 1.00 0.00 C ATOM 836 C PHE A 55 6.924 -1.862 -5.817 1.00 0.00 C ATOM 837 O PHE A 55 7.163 -1.305 -4.746 1.00 0.00 O ATOM 838 CB PHE A 55 4.980 -3.377 -6.250 1.00 0.00 C ATOM 839 CG PHE A 55 4.756 -3.419 -7.735 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.208 -4.490 -8.488 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.093 -2.386 -8.378 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.004 -4.530 -9.854 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.885 -2.420 -9.744 1.00 0.00 C ATOM 844 CZ PHE A 55 4.340 -3.495 -10.483 1.00 0.00 C ATOM 0 H PHE A 55 5.813 -4.296 -4.120 1.00 0.00 H new ATOM 0 HA PHE A 55 7.048 -3.848 -6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.529 -4.260 -5.797 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.466 -2.509 -5.837 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.726 -5.303 -8.002 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.734 -1.544 -7.805 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.364 -5.370 -10.430 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.368 -1.608 -10.233 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.177 -3.526 -11.550 1.00 0.00 H new