USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot -110:sc= 0.187 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.699 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -5.33! C(o=-5.8!,f=-6.7!) USER MOD Set 1.4: A 53 CYS SG : rot 62:sc= 0.0759 USER MOD Set 2.1: A 18 CYS SG : rot 143:sc= 0.305 USER MOD Set 2.2: A 21 CYS SG : rot -61:sc= -1.74 USER MOD Set 2.3: A 42 CYS SG : rot -126:sc= -0.541 USER MOD Set 2.4: A 45 HIS : no HD1:sc= 0 K(o=-2,f=-2.7) USER MOD Single : A 20 GLN : amide:sc= -0.87 K(o=-0.87,f=-2.4!) USER MOD Single : A 22 GLN :FLIP amide:sc= -9.46! C(o=-11!,f=-9.5!) 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= -4.36 K(o=-4.4,f=-7.2!) USER MOD Single : A 30 GLN : amide:sc= 1.17 K(o=1.2,f=-0.14) USER MOD Single : A 34 SER OG : rot -114:sc= 1.27 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.397 K(o=-0.4,f=-3.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.337 -13.252 2.922 1.00 0.00 N ATOM 233 CA ARG A 17 -8.951 -12.525 4.125 1.00 0.00 C ATOM 234 C ARG A 17 -7.598 -11.844 3.938 1.00 0.00 C ATOM 235 O ARG A 17 -6.830 -12.200 3.045 1.00 0.00 O ATOM 236 CB ARG A 17 -8.895 -13.473 5.324 1.00 0.00 C ATOM 237 CG ARG A 17 -10.191 -14.232 5.561 1.00 0.00 C ATOM 238 CD ARG A 17 -10.177 -14.953 6.900 1.00 0.00 C ATOM 239 NE ARG A 17 -11.522 -15.307 7.345 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.780 -16.302 8.186 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.790 -17.037 8.672 1.00 0.00 N ATOM 242 NH2 ARG A 17 -13.031 -16.562 8.545 1.00 0.00 N ATOM 0 HA ARG A 17 -9.702 -11.758 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.087 -14.189 5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.650 -12.900 6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.031 -13.538 5.529 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.343 -14.954 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.572 -15.856 6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.703 -14.318 7.649 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.307 -14.760 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.827 -16.839 8.400 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.991 -17.801 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.796 -15.997 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.228 -17.326 9.191 1.00 0.00 H new ATOM 256 N CYS A 18 -7.314 -10.861 4.787 1.00 0.00 N ATOM 257 CA CYS A 18 -6.056 -10.129 4.716 1.00 0.00 C ATOM 258 C CYS A 18 -4.869 -11.088 4.691 1.00 0.00 C ATOM 259 O CYS A 18 -5.011 -12.277 4.978 1.00 0.00 O ATOM 260 CB CYS A 18 -5.929 -9.174 5.904 1.00 0.00 C ATOM 261 SG CYS A 18 -4.589 -7.951 5.736 1.00 0.00 S ATOM 0 H CYS A 18 -7.939 -10.554 5.532 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.053 -9.551 3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.874 -8.646 6.035 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.762 -9.758 6.809 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.972 -6.816 6.241 1.00 0.00 H new ATOM 266 N PHE A 19 -3.698 -10.563 4.346 1.00 0.00 N ATOM 267 CA PHE A 19 -2.486 -11.372 4.282 1.00 0.00 C ATOM 268 C PHE A 19 -1.604 -11.126 5.503 1.00 0.00 C ATOM 269 O PHE A 19 -0.596 -11.804 5.698 1.00 0.00 O ATOM 270 CB PHE A 19 -1.706 -11.060 3.004 1.00 0.00 C ATOM 271 CG PHE A 19 -0.215 -11.113 3.183 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.432 -10.191 3.990 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.538 -12.085 2.546 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.803 -10.237 4.156 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.910 -12.136 2.708 1.00 0.00 C ATOM 276 CZ PHE A 19 2.543 -11.212 3.516 1.00 0.00 C ATOM 0 H PHE A 19 -3.562 -9.581 4.106 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.779 -12.422 4.273 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.996 -11.769 2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.986 -10.068 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.142 -9.428 4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.048 -12.812 1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.296 -9.511 4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.486 -12.897 2.203 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.614 -11.252 3.647 1.00 0.00 H new ATOM 286 N GLN A 20 -1.992 -10.152 6.320 1.00 0.00 N ATOM 287 CA GLN A 20 -1.236 -9.816 7.520 1.00 0.00 C ATOM 288 C GLN A 20 -2.074 -10.045 8.773 1.00 0.00 C ATOM 289 O GLN A 20 -1.575 -10.538 9.785 1.00 0.00 O ATOM 290 CB GLN A 20 -0.769 -8.360 7.463 1.00 0.00 C ATOM 291 CG GLN A 20 0.517 -8.103 8.232 1.00 0.00 C ATOM 292 CD GLN A 20 1.697 -8.869 7.667 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.823 -10.077 7.871 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.571 -8.168 6.953 1.00 0.00 N ATOM 0 H GLN A 20 -2.825 -9.582 6.173 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.364 -10.468 7.564 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.623 -8.075 6.421 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.555 -7.719 7.862 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.739 -7.036 8.215 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.374 -8.382 9.276 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.427 -7.169 6.809 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.386 -8.629 6.549 1.00 0.00 H new ATOM 303 N CYS A 21 -3.351 -9.682 8.700 1.00 0.00 N ATOM 304 CA CYS A 21 -4.259 -9.847 9.828 1.00 0.00 C ATOM 305 C CYS A 21 -5.298 -10.926 9.537 1.00 0.00 C ATOM 306 O CYS A 21 -6.160 -11.211 10.367 1.00 0.00 O ATOM 307 CB CYS A 21 -4.957 -8.523 10.145 1.00 0.00 C ATOM 308 SG CYS A 21 -6.118 -7.968 8.855 1.00 0.00 S ATOM 0 H CYS A 21 -3.780 -9.271 7.871 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.672 -10.157 10.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.498 -8.626 11.086 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.201 -7.752 10.294 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.474 -7.787 7.740 1.00 0.00 H new ATOM 313 N GLN A 22 -5.208 -11.522 8.352 1.00 0.00 N ATOM 314 CA GLN A 22 -6.140 -12.569 7.951 1.00 0.00 C ATOM 315 C GLN A 22 -7.557 -12.241 8.410 1.00 0.00 C ATOM 316 O GLN A 22 -8.258 -13.094 8.956 1.00 0.00 O ATOM 317 CB GLN A 22 -5.704 -13.917 8.527 1.00 0.00 C ATOM 318 CG GLN A 22 -4.780 -14.701 7.608 1.00 0.00 C ATOM 319 CD GLN A 22 -3.782 -13.814 6.891 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.225 -12.846 7.610 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -3.513 -13.997 5.703 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.499 -11.298 7.653 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.135 -12.628 6.863 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.200 -13.750 9.479 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.590 -14.517 8.736 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.243 -15.449 8.191 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.377 -15.239 6.872 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.965 -14.753 5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.839 -13.393 5.234 1.00 0.00 H new ATOM 330 N THR A 23 -7.974 -10.999 8.186 1.00 0.00 N ATOM 331 CA THR A 23 -9.307 -10.557 8.578 1.00 0.00 C ATOM 332 C THR A 23 -10.315 -10.792 7.460 1.00 0.00 C ATOM 333 O THR A 23 -9.951 -10.859 6.285 1.00 0.00 O ATOM 334 CB THR A 23 -9.315 -9.064 8.957 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.503 -8.752 9.693 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.238 -8.190 7.714 1.00 0.00 C ATOM 0 H THR A 23 -7.408 -10.281 7.735 1.00 0.00 H new ATOM 0 HA THR A 23 -9.592 -11.147 9.449 1.00 0.00 H new ATOM 0 HB THR A 23 -8.441 -8.864 9.577 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.500 -7.802 9.932 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.245 -7.140 8.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.318 -8.409 7.171 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.095 -8.394 7.072 1.00 0.00 H new ATOM 344 N LYS A 24 -11.585 -10.916 7.830 1.00 0.00 N ATOM 345 CA LYS A 24 -12.648 -11.142 6.858 1.00 0.00 C ATOM 346 C LYS A 24 -12.789 -9.948 5.919 1.00 0.00 C ATOM 347 O LYS A 24 -13.116 -8.841 6.350 1.00 0.00 O ATOM 348 CB LYS A 24 -13.975 -11.400 7.574 1.00 0.00 C ATOM 349 CG LYS A 24 -14.390 -10.279 8.510 1.00 0.00 C ATOM 350 CD LYS A 24 -15.267 -10.791 9.641 1.00 0.00 C ATOM 351 CE LYS A 24 -14.448 -11.527 10.690 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.237 -11.789 11.926 1.00 0.00 N ATOM 0 H LYS A 24 -11.904 -10.864 8.798 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.385 -12.019 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.757 -11.548 6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.897 -12.327 8.143 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.502 -9.803 8.925 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.928 -9.516 7.948 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.789 -9.954 10.106 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.029 -11.458 9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.095 -12.472 10.278 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.565 -10.938 10.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.644 -12.292 12.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.553 -10.886 12.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.066 -12.372 11.692 1.00 0.00 H new ATOM 366 N LEU A 25 -12.541 -10.179 4.635 1.00 0.00 N ATOM 367 CA LEU A 25 -12.641 -9.122 3.634 1.00 0.00 C ATOM 368 C LEU A 25 -13.934 -9.251 2.834 1.00 0.00 C ATOM 369 O LEU A 25 -14.292 -10.340 2.388 1.00 0.00 O ATOM 370 CB LEU A 25 -11.438 -9.169 2.691 1.00 0.00 C ATOM 371 CG LEU A 25 -10.062 -9.163 3.358 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.014 -9.752 2.427 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.676 -7.750 3.772 1.00 0.00 C ATOM 0 H LEU A 25 -12.269 -11.089 4.262 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.650 -8.164 4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.518 -10.066 2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.497 -8.315 2.017 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.112 -9.782 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.042 -9.739 2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.282 -10.779 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.966 -9.160 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.694 -7.765 4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.645 -7.108 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.412 -7.363 4.477 1.00 0.00 H new ATOM 385 N GLU A 26 -14.627 -8.131 2.655 1.00 0.00 N ATOM 386 CA GLU A 26 -15.879 -8.120 1.907 1.00 0.00 C ATOM 387 C GLU A 26 -15.616 -8.185 0.405 1.00 0.00 C ATOM 388 O GLU A 26 -14.546 -7.798 -0.067 1.00 0.00 O ATOM 389 CB GLU A 26 -16.687 -6.864 2.240 1.00 0.00 C ATOM 390 CG GLU A 26 -17.047 -6.745 3.712 1.00 0.00 C ATOM 391 CD GLU A 26 -18.277 -5.889 3.944 1.00 0.00 C ATOM 392 OE1 GLU A 26 -18.196 -4.662 3.729 1.00 0.00 O ATOM 393 OE2 GLU A 26 -19.321 -6.448 4.341 1.00 0.00 O ATOM 0 H GLU A 26 -14.343 -7.221 3.017 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.453 -9.000 2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.116 -5.985 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.603 -6.864 1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -17.219 -7.740 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.204 -6.318 4.255 1.00 0.00 H new ATOM 400 N LEU A 27 -16.599 -8.678 -0.340 1.00 0.00 N ATOM 401 CA LEU A 27 -16.475 -8.795 -1.789 1.00 0.00 C ATOM 402 C LEU A 27 -15.911 -7.513 -2.393 1.00 0.00 C ATOM 403 O LEU A 27 -15.097 -7.554 -3.316 1.00 0.00 O ATOM 404 CB LEU A 27 -17.835 -9.111 -2.413 1.00 0.00 C ATOM 405 CG LEU A 27 -18.143 -10.591 -2.640 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.290 -11.147 -3.769 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.919 -11.384 -1.360 1.00 0.00 C ATOM 0 H LEU A 27 -17.490 -9.003 0.035 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.785 -9.610 -2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.612 -8.693 -1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.901 -8.596 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.191 -10.685 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.523 -12.202 -3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.499 -10.598 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.235 -11.041 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.143 -12.436 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.880 -11.283 -1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.573 -11.002 -0.576 1.00 0.00 H new ATOM 419 N VAL A 28 -16.347 -6.374 -1.864 1.00 0.00 N ATOM 420 CA VAL A 28 -15.883 -5.079 -2.348 1.00 0.00 C ATOM 421 C VAL A 28 -14.471 -4.782 -1.855 1.00 0.00 C ATOM 422 O VAL A 28 -13.724 -4.042 -2.494 1.00 0.00 O ATOM 423 CB VAL A 28 -16.822 -3.943 -1.899 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.977 -3.945 -0.386 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.303 -2.600 -2.388 1.00 0.00 C ATOM 0 H VAL A 28 -17.021 -6.322 -1.100 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.881 -5.130 -3.437 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.804 -4.110 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.644 -3.136 -0.087 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.397 -4.898 -0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -16.002 -3.802 0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.978 -1.809 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.310 -2.422 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.249 -2.605 -3.477 1.00 0.00 H new ATOM 435 N GLN A 29 -14.114 -5.364 -0.715 1.00 0.00 N ATOM 436 CA GLN A 29 -12.791 -5.160 -0.136 1.00 0.00 C ATOM 437 C GLN A 29 -11.747 -6.013 -0.850 1.00 0.00 C ATOM 438 O GLN A 29 -10.833 -5.487 -1.485 1.00 0.00 O ATOM 439 CB GLN A 29 -12.807 -5.497 1.356 1.00 0.00 C ATOM 440 CG GLN A 29 -11.832 -4.668 2.177 1.00 0.00 C ATOM 441 CD GLN A 29 -10.416 -4.730 1.639 1.00 0.00 C ATOM 442 OE1 GLN A 29 -9.961 -5.777 1.176 1.00 0.00 O ATOM 443 NE2 GLN A 29 -9.711 -3.607 1.696 1.00 0.00 N ATOM 0 H GLN A 29 -14.721 -5.980 -0.174 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.525 -4.111 -0.262 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.815 -5.347 1.743 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.571 -6.553 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.166 -3.630 2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.840 -5.020 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.128 -2.763 2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.752 -3.588 1.348 1.00 0.00 H new ATOM 452 N GLN A 30 -11.891 -7.329 -0.742 1.00 0.00 N ATOM 453 CA GLN A 30 -10.959 -8.254 -1.377 1.00 0.00 C ATOM 454 C GLN A 30 -10.435 -7.682 -2.690 1.00 0.00 C ATOM 455 O GLN A 30 -9.264 -7.852 -3.028 1.00 0.00 O ATOM 456 CB GLN A 30 -11.637 -9.602 -1.628 1.00 0.00 C ATOM 457 CG GLN A 30 -11.938 -10.378 -0.357 1.00 0.00 C ATOM 458 CD GLN A 30 -12.701 -11.661 -0.623 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.385 -12.404 -1.552 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.713 -11.929 0.195 1.00 0.00 N ATOM 0 H GLN A 30 -12.644 -7.779 -0.221 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.115 -8.400 -0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.567 -9.436 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.997 -10.207 -2.270 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.002 -10.615 0.150 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.517 -9.749 0.320 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.941 -11.285 0.953 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.262 -12.779 0.065 1.00 0.00 H new ATOM 469 N GLU A 31 -11.310 -7.004 -3.426 1.00 0.00 N ATOM 470 CA GLU A 31 -10.935 -6.409 -4.703 1.00 0.00 C ATOM 471 C GLU A 31 -10.134 -5.127 -4.491 1.00 0.00 C ATOM 472 O GLU A 31 -9.055 -4.954 -5.060 1.00 0.00 O ATOM 473 CB GLU A 31 -12.181 -6.112 -5.539 1.00 0.00 C ATOM 474 CG GLU A 31 -12.824 -7.353 -6.135 1.00 0.00 C ATOM 475 CD GLU A 31 -12.076 -7.872 -7.347 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.691 -7.049 -8.204 1.00 0.00 O ATOM 477 OE2 GLU A 31 -11.875 -9.101 -7.439 1.00 0.00 O ATOM 0 H GLU A 31 -12.283 -6.853 -3.160 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.310 -7.124 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.912 -5.598 -4.916 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.913 -5.429 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.867 -8.135 -5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.852 -7.125 -6.417 1.00 0.00 H new ATOM 484 N LEU A 32 -10.669 -4.231 -3.669 1.00 0.00 N ATOM 485 CA LEU A 32 -10.006 -2.964 -3.381 1.00 0.00 C ATOM 486 C LEU A 32 -8.691 -3.193 -2.643 1.00 0.00 C ATOM 487 O LEU A 32 -7.619 -2.857 -3.144 1.00 0.00 O ATOM 488 CB LEU A 32 -10.921 -2.064 -2.548 1.00 0.00 C ATOM 489 CG LEU A 32 -11.842 -1.132 -3.335 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.929 -1.926 -4.042 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.455 -0.087 -2.415 1.00 0.00 C ATOM 0 H LEU A 32 -11.560 -4.358 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.789 -2.473 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.537 -2.697 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.299 -1.457 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.247 -0.618 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.574 -1.245 -4.597 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.471 -2.635 -4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.522 -2.468 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.108 0.568 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.035 -0.583 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.662 0.504 -1.956 1.00 0.00 H new ATOM 503 N GLY A 33 -8.781 -3.771 -1.449 1.00 0.00 N ATOM 504 CA GLY A 33 -7.591 -4.038 -0.662 1.00 0.00 C ATOM 505 C GLY A 33 -6.465 -4.620 -1.493 1.00 0.00 C ATOM 506 O GLY A 33 -5.292 -4.341 -1.244 1.00 0.00 O ATOM 0 H GLY A 33 -9.657 -4.059 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.253 -3.113 -0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.839 -4.730 0.143 1.00 0.00 H new ATOM 510 N SER A 34 -6.821 -5.433 -2.483 1.00 0.00 N ATOM 511 CA SER A 34 -5.831 -6.061 -3.350 1.00 0.00 C ATOM 512 C SER A 34 -4.699 -5.091 -3.674 1.00 0.00 C ATOM 513 O SER A 34 -4.906 -3.879 -3.745 1.00 0.00 O ATOM 514 CB SER A 34 -6.489 -6.546 -4.643 1.00 0.00 C ATOM 515 OG SER A 34 -6.643 -5.482 -5.567 1.00 0.00 O ATOM 0 H SER A 34 -7.788 -5.672 -2.704 1.00 0.00 H new ATOM 0 HA SER A 34 -5.412 -6.917 -2.821 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.883 -7.335 -5.089 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.463 -6.981 -4.418 1.00 0.00 H new ATOM 0 HG SER A 34 -7.597 -5.303 -5.704 1.00 0.00 H new ATOM 521 N CYS A 35 -3.502 -5.632 -3.871 1.00 0.00 N ATOM 522 CA CYS A 35 -2.336 -4.817 -4.187 1.00 0.00 C ATOM 523 C CYS A 35 -1.737 -5.222 -5.531 1.00 0.00 C ATOM 524 O CYS A 35 -2.223 -6.145 -6.186 1.00 0.00 O ATOM 525 CB CYS A 35 -1.281 -4.949 -3.086 1.00 0.00 C ATOM 526 SG CYS A 35 -0.220 -3.481 -2.894 1.00 0.00 S ATOM 0 H CYS A 35 -3.314 -6.633 -3.817 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.657 -3.777 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.783 -5.148 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.652 -5.813 -3.302 1.00 0.00 H new ATOM 0 HG CYS A 35 0.983 -3.759 -3.300 1.00 0.00 H new ATOM 531 N ARG A 36 -0.680 -4.526 -5.935 1.00 0.00 N ATOM 532 CA ARG A 36 -0.015 -4.812 -7.201 1.00 0.00 C ATOM 533 C ARG A 36 1.045 -5.896 -7.026 1.00 0.00 C ATOM 534 O ARG A 36 1.237 -6.739 -7.902 1.00 0.00 O ATOM 535 CB ARG A 36 0.627 -3.542 -7.763 1.00 0.00 C ATOM 536 CG ARG A 36 -0.260 -2.313 -7.655 1.00 0.00 C ATOM 537 CD ARG A 36 0.157 -1.236 -8.645 1.00 0.00 C ATOM 538 NE ARG A 36 -0.197 -1.588 -10.018 1.00 0.00 N ATOM 539 CZ ARG A 36 0.409 -1.082 -11.086 1.00 0.00 C ATOM 540 NH1 ARG A 36 1.394 -0.207 -10.940 1.00 0.00 N ATOM 541 NH2 ARG A 36 0.030 -1.451 -12.302 1.00 0.00 N ATOM 0 H ARG A 36 -0.265 -3.760 -5.404 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.766 -5.173 -7.904 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.561 -3.353 -7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.881 -3.706 -8.810 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.297 -2.594 -7.837 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.211 -1.916 -6.641 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.321 -0.293 -8.378 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.233 -1.078 -8.577 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.951 -2.259 -10.164 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.688 0.079 -10.006 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.858 0.180 -11.762 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.728 -2.124 -12.418 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.496 -1.062 -13.122 1.00 0.00 H new ATOM 555 N CYS A 37 1.730 -5.867 -5.888 1.00 0.00 N ATOM 556 CA CYS A 37 2.771 -6.846 -5.597 1.00 0.00 C ATOM 557 C CYS A 37 2.265 -8.266 -5.834 1.00 0.00 C ATOM 558 O CYS A 37 2.969 -9.101 -6.400 1.00 0.00 O ATOM 559 CB CYS A 37 3.250 -6.698 -4.151 1.00 0.00 C ATOM 560 SG CYS A 37 1.906 -6.678 -2.921 1.00 0.00 S ATOM 0 H CYS A 37 1.583 -5.176 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 37 3.607 -6.660 -6.271 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.929 -7.519 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.823 -5.775 -4.062 1.00 0.00 H new ATOM 0 HG CYS A 37 2.410 -6.551 -1.729 1.00 0.00 H new ATOM 565 N GLY A 38 1.038 -8.531 -5.396 1.00 0.00 N ATOM 566 CA GLY A 38 0.458 -9.850 -5.570 1.00 0.00 C ATOM 567 C GLY A 38 -0.186 -10.372 -4.301 1.00 0.00 C ATOM 568 O GLY A 38 -0.353 -11.580 -4.132 1.00 0.00 O ATOM 0 H GLY A 38 0.436 -7.856 -4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.288 -9.814 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.233 -10.545 -5.893 1.00 0.00 H new ATOM 572 N TYR A 39 -0.548 -9.460 -3.405 1.00 0.00 N ATOM 573 CA TYR A 39 -1.174 -9.835 -2.143 1.00 0.00 C ATOM 574 C TYR A 39 -2.410 -8.983 -1.873 1.00 0.00 C ATOM 575 O TYR A 39 -2.530 -7.865 -2.375 1.00 0.00 O ATOM 576 CB TYR A 39 -0.177 -9.687 -0.992 1.00 0.00 C ATOM 577 CG TYR A 39 0.892 -10.756 -0.975 1.00 0.00 C ATOM 578 CD1 TYR A 39 0.657 -11.992 -0.386 1.00 0.00 C ATOM 579 CD2 TYR A 39 2.137 -10.529 -1.549 1.00 0.00 C ATOM 580 CE1 TYR A 39 1.632 -12.971 -0.367 1.00 0.00 C ATOM 581 CE2 TYR A 39 3.117 -11.503 -1.536 1.00 0.00 C ATOM 582 CZ TYR A 39 2.860 -12.722 -0.945 1.00 0.00 C ATOM 583 OH TYR A 39 3.833 -13.695 -0.929 1.00 0.00 O ATOM 0 H TYR A 39 -0.419 -8.456 -3.530 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.483 -10.878 -2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.300 -8.709 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.720 -9.713 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.304 -12.191 0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 39 2.342 -9.576 -2.013 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.434 -13.926 0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.079 -11.310 -1.986 1.00 0.00 H new ATOM 0 HH TYR A 39 4.637 -13.361 -1.378 1.00 0.00 H new ATOM 593 N VAL A 40 -3.328 -9.519 -1.075 1.00 0.00 N ATOM 594 CA VAL A 40 -4.555 -8.809 -0.736 1.00 0.00 C ATOM 595 C VAL A 40 -4.626 -8.518 0.759 1.00 0.00 C ATOM 596 O VAL A 40 -4.478 -9.418 1.586 1.00 0.00 O ATOM 597 CB VAL A 40 -5.802 -9.612 -1.151 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.069 -8.907 -0.691 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.819 -9.827 -2.657 1.00 0.00 C ATOM 0 H VAL A 40 -3.245 -10.443 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.538 -7.868 -1.286 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.762 -10.588 -0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.940 -9.489 -0.993 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.057 -8.809 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.119 -7.917 -1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.707 -10.396 -2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.835 -8.861 -3.162 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.927 -10.378 -2.956 1.00 0.00 H new ATOM 609 N PHE A 41 -4.854 -7.254 1.100 1.00 0.00 N ATOM 610 CA PHE A 41 -4.945 -6.843 2.497 1.00 0.00 C ATOM 611 C PHE A 41 -6.258 -6.114 2.765 1.00 0.00 C ATOM 612 O PHE A 41 -7.020 -5.824 1.842 1.00 0.00 O ATOM 613 CB PHE A 41 -3.764 -5.942 2.863 1.00 0.00 C ATOM 614 CG PHE A 41 -2.470 -6.361 2.225 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.182 -6.009 0.916 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.542 -7.106 2.934 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.992 -6.392 0.326 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.351 -7.492 2.350 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.076 -7.135 1.044 1.00 0.00 C ATOM 0 H PHE A 41 -4.979 -6.496 0.429 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.915 -7.739 3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.992 -4.919 2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.642 -5.939 3.946 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.896 -5.429 0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.752 -7.388 3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.779 -6.111 -0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.364 -8.072 2.914 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.854 -7.437 0.585 1.00 0.00 H new ATOM 629 N CYS A 42 -6.517 -5.821 4.035 1.00 0.00 N ATOM 630 CA CYS A 42 -7.737 -5.127 4.428 1.00 0.00 C ATOM 631 C CYS A 42 -7.580 -3.618 4.267 1.00 0.00 C ATOM 632 O CYS A 42 -6.496 -3.126 3.953 1.00 0.00 O ATOM 633 CB CYS A 42 -8.096 -5.462 5.877 1.00 0.00 C ATOM 634 SG CYS A 42 -6.844 -4.939 7.092 1.00 0.00 S ATOM 0 H CYS A 42 -5.897 -6.054 4.811 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.542 -5.463 3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.046 -4.989 6.124 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.244 -6.538 5.964 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.502 -5.955 7.827 1.00 0.00 H new ATOM 639 N MET A 43 -8.670 -2.889 4.484 1.00 0.00 N ATOM 640 CA MET A 43 -8.653 -1.435 4.365 1.00 0.00 C ATOM 641 C MET A 43 -7.615 -0.825 5.302 1.00 0.00 C ATOM 642 O MET A 43 -7.254 0.345 5.167 1.00 0.00 O ATOM 643 CB MET A 43 -10.036 -0.861 4.674 1.00 0.00 C ATOM 644 CG MET A 43 -10.173 0.614 4.329 1.00 0.00 C ATOM 645 SD MET A 43 -11.348 1.470 5.396 1.00 0.00 S ATOM 646 CE MET A 43 -10.337 1.765 6.845 1.00 0.00 C ATOM 0 H MET A 43 -9.576 -3.281 4.743 1.00 0.00 H new ATOM 0 HA MET A 43 -8.384 -1.182 3.340 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.787 -1.426 4.122 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.249 -0.999 5.734 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.198 1.094 4.410 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.492 0.712 3.291 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.925 2.289 7.598 1.00 0.00 H new ATOM 0 HE2 MET A 43 -9.995 0.813 7.250 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.475 2.373 6.570 1.00 0.00 H new ATOM 656 N LEU A 44 -7.139 -1.624 6.250 1.00 0.00 N ATOM 657 CA LEU A 44 -6.142 -1.162 7.210 1.00 0.00 C ATOM 658 C LEU A 44 -4.730 -1.436 6.704 1.00 0.00 C ATOM 659 O LEU A 44 -3.821 -0.627 6.896 1.00 0.00 O ATOM 660 CB LEU A 44 -6.353 -1.844 8.563 1.00 0.00 C ATOM 661 CG LEU A 44 -7.776 -1.806 9.119 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.049 -3.035 9.973 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.000 -0.534 9.925 1.00 0.00 C ATOM 0 H LEU A 44 -7.427 -2.595 6.375 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.262 -0.085 7.330 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.047 -2.886 8.473 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.688 -1.378 9.290 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.473 -1.809 8.281 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.067 -2.990 10.360 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.931 -3.933 9.367 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.345 -3.064 10.805 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.018 -0.524 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.295 -0.501 10.755 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.847 0.334 9.284 1.00 0.00 H new ATOM 675 N HIS A 45 -4.552 -2.582 6.053 1.00 0.00 N ATOM 676 CA HIS A 45 -3.251 -2.963 5.516 1.00 0.00 C ATOM 677 C HIS A 45 -3.270 -2.956 3.990 1.00 0.00 C ATOM 678 O HIS A 45 -2.432 -3.588 3.347 1.00 0.00 O ATOM 679 CB HIS A 45 -2.850 -4.347 6.026 1.00 0.00 C ATOM 680 CG HIS A 45 -2.634 -4.400 7.508 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.229 -5.340 8.322 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.881 -3.623 8.321 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.853 -5.138 9.572 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.035 -4.102 9.599 1.00 0.00 N ATOM 0 H HIS A 45 -5.293 -3.263 5.885 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.517 -2.232 5.856 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.625 -5.064 5.754 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.935 -4.660 5.522 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.272 -2.783 8.021 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.162 -5.721 10.427 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.590 -3.720 10.433 1.00 0.00 H new ATOM 692 N ARG A 46 -4.231 -2.238 3.419 1.00 0.00 N ATOM 693 CA ARG A 46 -4.360 -2.151 1.969 1.00 0.00 C ATOM 694 C ARG A 46 -3.235 -1.310 1.373 1.00 0.00 C ATOM 695 O ARG A 46 -2.804 -1.542 0.243 1.00 0.00 O ATOM 696 CB ARG A 46 -5.716 -1.550 1.592 1.00 0.00 C ATOM 697 CG ARG A 46 -6.012 -0.231 2.285 1.00 0.00 C ATOM 698 CD ARG A 46 -6.890 0.666 1.426 1.00 0.00 C ATOM 699 NE ARG A 46 -6.110 1.424 0.451 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.522 2.564 -0.093 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.698 3.075 0.242 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.755 3.195 -0.973 1.00 0.00 N ATOM 0 H ARG A 46 -4.932 -1.708 3.938 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.291 -3.160 1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.749 -1.399 0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.502 -2.264 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.507 -0.422 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.076 0.281 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.629 0.058 0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.439 1.356 2.066 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.199 1.058 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.289 2.593 0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.012 3.950 -0.177 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.849 2.805 -1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.072 4.070 -1.390 1.00 0.00 H new ATOM 716 N LEU A 47 -2.765 -0.332 2.139 1.00 0.00 N ATOM 717 CA LEU A 47 -1.691 0.545 1.687 1.00 0.00 C ATOM 718 C LEU A 47 -0.381 -0.225 1.550 1.00 0.00 C ATOM 719 O LEU A 47 -0.151 -1.232 2.220 1.00 0.00 O ATOM 720 CB LEU A 47 -1.511 1.709 2.662 1.00 0.00 C ATOM 721 CG LEU A 47 -2.681 2.689 2.761 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.728 3.327 4.141 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.576 3.756 1.681 1.00 0.00 C ATOM 0 H LEU A 47 -3.111 -0.126 3.076 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.965 0.938 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.321 1.300 3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.620 2.266 2.371 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.607 2.136 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.567 4.021 4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.852 2.551 4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.799 3.867 4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.417 4.444 1.767 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.643 4.306 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.593 3.283 0.699 1.00 0.00 H new ATOM 735 N PRO A 48 0.501 0.260 0.662 1.00 0.00 N ATOM 736 CA PRO A 48 1.804 -0.366 0.418 1.00 0.00 C ATOM 737 C PRO A 48 2.754 -0.204 1.599 1.00 0.00 C ATOM 738 O PRO A 48 3.363 -1.171 2.055 1.00 0.00 O ATOM 739 CB PRO A 48 2.335 0.387 -0.804 1.00 0.00 C ATOM 740 CG PRO A 48 1.653 1.710 -0.760 1.00 0.00 C ATOM 741 CD PRO A 48 0.293 1.456 -0.171 1.00 0.00 C ATOM 0 HA PRO A 48 1.719 -1.442 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.418 0.499 -0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.106 -0.146 -1.727 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.215 2.419 -0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.572 2.140 -1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.053 2.303 0.421 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.454 1.282 -0.945 1.00 0.00 H new ATOM 749 N GLU A 49 2.877 1.026 2.090 1.00 0.00 N ATOM 750 CA GLU A 49 3.755 1.313 3.219 1.00 0.00 C ATOM 751 C GLU A 49 3.373 0.472 4.433 1.00 0.00 C ATOM 752 O GLU A 49 4.216 0.156 5.272 1.00 0.00 O ATOM 753 CB GLU A 49 3.695 2.800 3.575 1.00 0.00 C ATOM 754 CG GLU A 49 2.298 3.286 3.925 1.00 0.00 C ATOM 755 CD GLU A 49 1.531 3.781 2.715 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.107 3.783 1.607 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.354 4.167 2.876 1.00 0.00 O ATOM 0 H GLU A 49 2.380 1.838 1.724 1.00 0.00 H new ATOM 0 HA GLU A 49 4.774 1.057 2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.359 2.990 4.418 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.073 3.382 2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.743 2.475 4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.370 4.089 4.658 1.00 0.00 H new ATOM 764 N GLN A 50 2.096 0.114 4.520 1.00 0.00 N ATOM 765 CA GLN A 50 1.602 -0.689 5.632 1.00 0.00 C ATOM 766 C GLN A 50 2.245 -2.071 5.634 1.00 0.00 C ATOM 767 O GLN A 50 2.631 -2.587 6.684 1.00 0.00 O ATOM 768 CB GLN A 50 0.080 -0.822 5.556 1.00 0.00 C ATOM 769 CG GLN A 50 -0.659 0.481 5.814 1.00 0.00 C ATOM 770 CD GLN A 50 -0.763 0.812 7.290 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.236 0.808 8.010 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.975 1.100 7.748 1.00 0.00 N ATOM 0 H GLN A 50 1.385 0.367 3.834 1.00 0.00 H new ATOM 0 HA GLN A 50 1.870 -0.183 6.559 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.195 -1.197 4.570 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.248 -1.566 6.282 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.146 1.293 5.299 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.661 0.416 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.775 1.091 7.115 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.107 1.330 8.733 1.00 0.00 H new ATOM 781 N HIS A 51 2.359 -2.668 4.451 1.00 0.00 N ATOM 782 CA HIS A 51 2.956 -3.991 4.316 1.00 0.00 C ATOM 783 C HIS A 51 4.293 -3.912 3.584 1.00 0.00 C ATOM 784 O HIS A 51 4.645 -4.808 2.817 1.00 0.00 O ATOM 785 CB HIS A 51 2.007 -4.929 3.570 1.00 0.00 C ATOM 786 CG HIS A 51 1.694 -4.479 2.176 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.557 -3.768 1.853 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.377 -4.640 1.019 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.553 -3.513 0.557 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.647 -4.031 0.027 1.00 0.00 N ATOM 0 H HIS A 51 2.045 -2.256 3.572 1.00 0.00 H new ATOM 0 HA HIS A 51 3.132 -4.386 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.449 -5.924 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.077 -5.015 4.133 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.168 -3.484 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.320 -5.152 0.898 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.214 -2.973 0.022 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.907 -3.986 -0.958 1.00 0.00 H new ATOM 798 N ASP A 52 5.031 -2.834 3.825 1.00 0.00 N ATOM 799 CA ASP A 52 6.328 -2.638 3.189 1.00 0.00 C ATOM 800 C ASP A 52 6.330 -3.206 1.773 1.00 0.00 C ATOM 801 O ASP A 52 7.276 -3.881 1.365 1.00 0.00 O ATOM 802 CB ASP A 52 7.431 -3.297 4.018 1.00 0.00 C ATOM 803 CG ASP A 52 8.815 -2.812 3.631 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.054 -2.603 2.423 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.658 -2.640 4.536 1.00 0.00 O ATOM 0 H ASP A 52 4.753 -2.083 4.456 1.00 0.00 H new ATOM 0 HA ASP A 52 6.519 -1.566 3.131 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.259 -3.091 5.075 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.380 -4.378 3.891 1.00 0.00 H new ATOM 810 N CYS A 53 5.266 -2.928 1.028 1.00 0.00 N ATOM 811 CA CYS A 53 5.143 -3.412 -0.342 1.00 0.00 C ATOM 812 C CYS A 53 6.506 -3.456 -1.027 1.00 0.00 C ATOM 813 O CYS A 53 7.356 -2.595 -0.800 1.00 0.00 O ATOM 814 CB CYS A 53 4.189 -2.519 -1.137 1.00 0.00 C ATOM 815 SG CYS A 53 3.745 -3.178 -2.776 1.00 0.00 S ATOM 0 H CYS A 53 4.476 -2.370 1.350 1.00 0.00 H new ATOM 0 HA CYS A 53 4.739 -4.424 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.278 -2.373 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.647 -1.538 -1.264 1.00 0.00 H new ATOM 0 HG CYS A 53 3.117 -4.307 -2.634 1.00 0.00 H new ATOM 820 N THR A 54 6.707 -4.465 -1.869 1.00 0.00 N ATOM 821 CA THR A 54 7.965 -4.623 -2.587 1.00 0.00 C ATOM 822 C THR A 54 7.927 -3.900 -3.928 1.00 0.00 C ATOM 823 O THR A 54 8.955 -3.443 -4.428 1.00 0.00 O ATOM 824 CB THR A 54 8.293 -6.109 -2.827 1.00 0.00 C ATOM 825 OG1 THR A 54 9.559 -6.231 -3.483 1.00 0.00 O ATOM 826 CG2 THR A 54 7.213 -6.772 -3.668 1.00 0.00 C ATOM 0 H THR A 54 6.014 -5.185 -2.070 1.00 0.00 H new ATOM 0 HA THR A 54 8.742 -4.184 -1.962 1.00 0.00 H new ATOM 0 HB THR A 54 8.336 -6.610 -1.860 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.761 -7.179 -3.631 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.466 -7.821 -3.824 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.256 -6.703 -3.151 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.142 -6.268 -4.632 1.00 0.00 H new ATOM 834 N PHE A 55 6.735 -3.799 -4.507 1.00 0.00 N ATOM 835 CA PHE A 55 6.563 -3.131 -5.792 1.00 0.00 C ATOM 836 C PHE A 55 7.012 -1.675 -5.712 1.00 0.00 C ATOM 837 O PHE A 55 7.326 -1.169 -4.635 1.00 0.00 O ATOM 838 CB PHE A 55 5.101 -3.203 -6.236 1.00 0.00 C ATOM 839 CG PHE A 55 4.927 -3.204 -7.728 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.479 -4.211 -8.503 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.211 -2.197 -8.356 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.321 -4.214 -9.876 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.049 -2.195 -9.729 1.00 0.00 C ATOM 844 CZ PHE A 55 4.604 -3.205 -10.489 1.00 0.00 C ATOM 0 H PHE A 55 5.874 -4.171 -4.107 1.00 0.00 H new ATOM 0 HA PHE A 55 7.184 -3.644 -6.527 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.649 -4.106 -5.825 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.560 -2.355 -5.816 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.039 -5.003 -8.029 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.775 -1.405 -7.766 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.758 -5.004 -10.469 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.489 -1.404 -10.206 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.478 -3.206 -11.562 1.00 0.00 H new