USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot -120:sc= 0.202 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.592 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -5.59! C(o=-6.6!,f=-8.4!) USER MOD Set 1.4: A 53 CYS SG : rot 68:sc= -0.62 USER MOD Set 2.1: A 18 CYS SG : rot 152:sc= -0.755 USER MOD Set 2.2: A 21 CYS SG : rot -55:sc= -0.913 USER MOD Set 2.3: A 42 CYS SG : rot -127:sc= -0.111 USER MOD Set 2.4: A 45 HIS : no HD1:sc= -0.254 K(o=-2,f=-3.2) USER MOD Single : A 20 GLN :FLIP amide:sc= 0.0424 F(o=-3!,f=0.042) USER MOD Single : A 22 GLN : amide:sc= -2.64 K(o=-2.6,f=-4.9!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0143) USER MOD Single : A 29 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.24) USER MOD Single : A 30 GLN : amide:sc= 0.261 X(o=0.26,f=0) USER MOD Single : A 34 SER OG : rot -72:sc= 1.22 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 149:sc= -0.284 (180deg=-1.23) USER MOD Single : A 50 GLN : amide:sc= -0.195 K(o=-0.2,f=-1.2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.124 -13.436 2.882 1.00 0.00 N ATOM 233 CA ARG A 17 -8.742 -12.788 4.131 1.00 0.00 C ATOM 234 C ARG A 17 -7.401 -12.076 3.985 1.00 0.00 C ATOM 235 O ARG A 17 -6.538 -12.503 3.217 1.00 0.00 O ATOM 236 CB ARG A 17 -8.665 -13.817 5.261 1.00 0.00 C ATOM 237 CG ARG A 17 -9.950 -14.606 5.454 1.00 0.00 C ATOM 238 CD ARG A 17 -9.877 -15.495 6.685 1.00 0.00 C ATOM 239 NE ARG A 17 -11.013 -16.410 6.768 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.171 -17.299 7.741 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.271 -17.394 8.710 1.00 0.00 N ATOM 242 NH2 ARG A 17 -12.231 -18.097 7.747 1.00 0.00 N ATOM 0 HA ARG A 17 -9.503 -12.047 4.375 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.850 -14.511 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.420 -13.305 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.790 -13.918 5.550 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.138 -15.218 4.572 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.950 -16.069 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.846 -14.873 7.580 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.724 -16.363 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.454 -16.783 8.709 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.395 -18.078 9.456 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.926 -18.028 7.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.351 -18.780 8.495 1.00 0.00 H new ATOM 256 N CYS A 18 -7.232 -10.986 4.727 1.00 0.00 N ATOM 257 CA CYS A 18 -5.997 -10.213 4.681 1.00 0.00 C ATOM 258 C CYS A 18 -4.779 -11.128 4.758 1.00 0.00 C ATOM 259 O CYS A 18 -4.894 -12.305 5.099 1.00 0.00 O ATOM 260 CB CYS A 18 -5.962 -9.200 5.828 1.00 0.00 C ATOM 261 SG CYS A 18 -4.658 -7.938 5.666 1.00 0.00 S ATOM 0 H CYS A 18 -7.936 -10.618 5.368 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.967 -9.678 3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.930 -8.702 5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.820 -9.735 6.767 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.032 -6.848 6.268 1.00 0.00 H new ATOM 266 N PHE A 19 -3.612 -10.578 4.439 1.00 0.00 N ATOM 267 CA PHE A 19 -2.371 -11.345 4.472 1.00 0.00 C ATOM 268 C PHE A 19 -1.516 -10.945 5.671 1.00 0.00 C ATOM 269 O PHE A 19 -0.476 -11.549 5.932 1.00 0.00 O ATOM 270 CB PHE A 19 -1.584 -11.136 3.177 1.00 0.00 C ATOM 271 CG PHE A 19 -0.095 -11.172 3.368 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.551 -10.169 4.073 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.659 -12.210 2.845 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.922 -10.200 4.250 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.030 -12.246 3.019 1.00 0.00 C ATOM 276 CZ PHE A 19 2.662 -11.240 3.723 1.00 0.00 C ATOM 0 H PHE A 19 -3.499 -9.605 4.155 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.627 -12.400 4.567 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.869 -11.906 2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.863 -10.176 2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.023 -9.354 4.489 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.170 -13.000 2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.414 -9.411 4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.606 -13.060 2.605 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.733 -11.267 3.861 1.00 0.00 H new ATOM 286 N GLN A 20 -1.963 -9.923 6.394 1.00 0.00 N ATOM 287 CA GLN A 20 -1.238 -9.442 7.564 1.00 0.00 C ATOM 288 C GLN A 20 -2.017 -9.729 8.843 1.00 0.00 C ATOM 289 O GLN A 20 -1.439 -10.104 9.864 1.00 0.00 O ATOM 290 CB GLN A 20 -0.970 -7.941 7.442 1.00 0.00 C ATOM 291 CG GLN A 20 0.304 -7.491 8.141 1.00 0.00 C ATOM 292 CD GLN A 20 0.960 -6.309 7.455 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.366 -6.500 6.205 1.00 0.00 O flip ATOM 294 NE2 GLN A 20 1.100 -5.236 8.042 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.822 -9.413 6.190 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.286 -9.971 7.614 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.908 -7.676 6.386 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.816 -7.394 7.859 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.073 -7.225 9.173 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.008 -8.323 8.176 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.773 -5.134 9.003 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.543 -4.449 7.568 1.00 0.00 H new ATOM 303 N CYS A 21 -3.332 -9.550 8.782 1.00 0.00 N ATOM 304 CA CYS A 21 -4.192 -9.788 9.935 1.00 0.00 C ATOM 305 C CYS A 21 -5.160 -10.936 9.663 1.00 0.00 C ATOM 306 O CYS A 21 -5.824 -11.429 10.575 1.00 0.00 O ATOM 307 CB CYS A 21 -4.973 -8.520 10.286 1.00 0.00 C ATOM 308 SG CYS A 21 -6.147 -7.989 8.998 1.00 0.00 S ATOM 0 H CYS A 21 -3.826 -9.240 7.945 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.559 -10.062 10.779 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.520 -8.688 11.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.267 -7.712 10.474 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.518 -7.849 7.869 1.00 0.00 H new ATOM 313 N GLN A 22 -5.233 -11.356 8.405 1.00 0.00 N ATOM 314 CA GLN A 22 -6.120 -12.446 8.014 1.00 0.00 C ATOM 315 C GLN A 22 -7.562 -12.139 8.401 1.00 0.00 C ATOM 316 O GLN A 22 -8.276 -13.001 8.915 1.00 0.00 O ATOM 317 CB GLN A 22 -5.671 -13.755 8.665 1.00 0.00 C ATOM 318 CG GLN A 22 -4.386 -14.317 8.080 1.00 0.00 C ATOM 319 CD GLN A 22 -3.192 -13.413 8.317 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.091 -12.759 9.356 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.280 -13.372 7.354 1.00 0.00 N ATOM 0 H GLN A 22 -4.689 -10.959 7.639 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.069 -12.552 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.532 -13.591 9.734 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.464 -14.495 8.557 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.189 -15.295 8.519 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.515 -14.469 7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.404 -13.931 6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.455 -12.782 7.458 1.00 0.00 H new ATOM 330 N THR A 23 -7.987 -10.904 8.151 1.00 0.00 N ATOM 331 CA THR A 23 -9.344 -10.483 8.475 1.00 0.00 C ATOM 332 C THR A 23 -10.277 -10.670 7.284 1.00 0.00 C ATOM 333 O THR A 23 -9.884 -10.461 6.136 1.00 0.00 O ATOM 334 CB THR A 23 -9.384 -9.008 8.918 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.593 -8.745 9.639 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.293 -8.080 7.716 1.00 0.00 C ATOM 0 H THR A 23 -7.411 -10.178 7.725 1.00 0.00 H new ATOM 0 HA THR A 23 -9.682 -11.111 9.299 1.00 0.00 H new ATOM 0 HB THR A 23 -8.528 -8.823 9.566 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.610 -7.806 9.918 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.323 -7.044 8.053 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.358 -8.262 7.186 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.132 -8.268 7.047 1.00 0.00 H new ATOM 344 N LYS A 24 -11.515 -11.064 7.564 1.00 0.00 N ATOM 345 CA LYS A 24 -12.506 -11.277 6.515 1.00 0.00 C ATOM 346 C LYS A 24 -12.659 -10.030 5.650 1.00 0.00 C ATOM 347 O LYS A 24 -12.872 -8.930 6.160 1.00 0.00 O ATOM 348 CB LYS A 24 -13.856 -11.653 7.130 1.00 0.00 C ATOM 349 CG LYS A 24 -14.515 -10.516 7.891 1.00 0.00 C ATOM 350 CD LYS A 24 -15.723 -10.998 8.677 1.00 0.00 C ATOM 351 CE LYS A 24 -15.312 -11.643 9.992 1.00 0.00 C ATOM 352 NZ LYS A 24 -14.949 -10.627 11.018 1.00 0.00 N ATOM 0 H LYS A 24 -11.856 -11.242 8.509 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.160 -12.095 5.883 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.527 -11.986 6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.716 -12.498 7.805 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.793 -10.066 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.821 -9.738 7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.388 -10.158 8.875 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.285 -11.715 8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -16.129 -12.260 10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.464 -12.306 9.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.757 -11.101 11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.100 -10.111 10.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.736 -9.958 11.138 1.00 0.00 H new ATOM 366 N LEU A 25 -12.550 -10.210 4.338 1.00 0.00 N ATOM 367 CA LEU A 25 -12.679 -9.099 3.401 1.00 0.00 C ATOM 368 C LEU A 25 -13.967 -9.214 2.593 1.00 0.00 C ATOM 369 O LEU A 25 -14.226 -10.239 1.963 1.00 0.00 O ATOM 370 CB LEU A 25 -11.474 -9.059 2.458 1.00 0.00 C ATOM 371 CG LEU A 25 -10.101 -9.194 3.118 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.038 -9.506 2.077 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.749 -7.925 3.880 1.00 0.00 C ATOM 0 H LEU A 25 -12.373 -11.114 3.899 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.714 -8.174 3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.584 -9.860 1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.500 -8.119 1.908 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.139 -10.021 3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.067 -9.599 2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.283 -10.442 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.000 -8.701 1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.769 -8.039 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.729 -7.081 3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.497 -7.745 4.652 1.00 0.00 H new ATOM 385 N GLU A 26 -14.770 -8.155 2.615 1.00 0.00 N ATOM 386 CA GLU A 26 -16.031 -8.138 1.883 1.00 0.00 C ATOM 387 C GLU A 26 -15.786 -8.143 0.376 1.00 0.00 C ATOM 388 O GLU A 26 -14.809 -7.570 -0.107 1.00 0.00 O ATOM 389 CB GLU A 26 -16.856 -6.909 2.272 1.00 0.00 C ATOM 390 CG GLU A 26 -17.512 -7.025 3.638 1.00 0.00 C ATOM 391 CD GLU A 26 -18.559 -5.954 3.875 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.122 -5.446 2.882 1.00 0.00 O ATOM 393 OE2 GLU A 26 -18.815 -5.623 5.051 1.00 0.00 O ATOM 0 H GLU A 26 -14.570 -7.298 3.131 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.586 -9.038 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.211 -6.030 2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.628 -6.747 1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -17.975 -8.007 3.732 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.747 -6.957 4.411 1.00 0.00 H new ATOM 400 N LEU A 27 -16.680 -8.794 -0.360 1.00 0.00 N ATOM 401 CA LEU A 27 -16.561 -8.875 -1.812 1.00 0.00 C ATOM 402 C LEU A 27 -15.979 -7.586 -2.383 1.00 0.00 C ATOM 403 O LEU A 27 -15.143 -7.617 -3.287 1.00 0.00 O ATOM 404 CB LEU A 27 -17.928 -9.152 -2.440 1.00 0.00 C ATOM 405 CG LEU A 27 -17.917 -9.929 -3.757 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.034 -9.231 -4.780 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.445 -11.358 -3.529 1.00 0.00 C ATOM 0 H LEU A 27 -17.495 -9.273 0.024 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.884 -9.695 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.531 -9.705 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.428 -8.198 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 27 -18.934 -9.961 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.038 -9.798 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.415 -8.227 -4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.015 -9.168 -4.398 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.443 -11.896 -4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.436 -11.347 -3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.117 -11.856 -2.830 1.00 0.00 H new ATOM 419 N VAL A 28 -16.424 -6.453 -1.849 1.00 0.00 N ATOM 420 CA VAL A 28 -15.944 -5.153 -2.303 1.00 0.00 C ATOM 421 C VAL A 28 -14.496 -4.925 -1.885 1.00 0.00 C ATOM 422 O VAL A 28 -13.679 -4.454 -2.675 1.00 0.00 O ATOM 423 CB VAL A 28 -16.814 -4.009 -1.749 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.822 -4.033 -0.228 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.321 -2.667 -2.267 1.00 0.00 C ATOM 0 H VAL A 28 -17.116 -6.409 -1.101 1.00 0.00 H new ATOM 0 HA VAL A 28 -16.008 -5.154 -3.391 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.837 -4.153 -2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.442 -3.218 0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.226 -4.984 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.804 -3.914 0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.947 -1.870 -1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.289 -2.512 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.373 -2.656 -3.356 1.00 0.00 H new ATOM 435 N GLN A 29 -14.186 -5.262 -0.637 1.00 0.00 N ATOM 436 CA GLN A 29 -12.836 -5.093 -0.114 1.00 0.00 C ATOM 437 C GLN A 29 -11.835 -5.924 -0.910 1.00 0.00 C ATOM 438 O GLN A 29 -10.921 -5.382 -1.531 1.00 0.00 O ATOM 439 CB GLN A 29 -12.785 -5.490 1.363 1.00 0.00 C ATOM 440 CG GLN A 29 -13.081 -4.341 2.313 1.00 0.00 C ATOM 441 CD GLN A 29 -12.053 -3.230 2.221 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.383 -2.089 1.895 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.799 -3.557 2.510 1.00 0.00 N ATOM 0 H GLN A 29 -14.851 -5.653 0.030 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.566 -4.041 -0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.503 -6.291 1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.797 -5.892 1.589 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.069 -3.937 2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.113 -4.718 3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.570 -4.515 2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.065 -2.850 2.466 1.00 0.00 H new ATOM 452 N GLN A 30 -12.016 -7.240 -0.887 1.00 0.00 N ATOM 453 CA GLN A 30 -11.127 -8.145 -1.607 1.00 0.00 C ATOM 454 C GLN A 30 -10.637 -7.510 -2.904 1.00 0.00 C ATOM 455 O GLN A 30 -9.502 -7.732 -3.324 1.00 0.00 O ATOM 456 CB GLN A 30 -11.843 -9.463 -1.909 1.00 0.00 C ATOM 457 CG GLN A 30 -12.150 -10.287 -0.669 1.00 0.00 C ATOM 458 CD GLN A 30 -12.776 -11.627 -0.999 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.177 -12.452 -1.690 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.989 -11.852 -0.507 1.00 0.00 N ATOM 0 H GLN A 30 -12.769 -7.703 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.263 -8.345 -0.974 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.775 -9.249 -2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.226 -10.055 -2.585 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.230 -10.449 -0.108 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.823 -9.725 -0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.449 -11.141 0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.460 -12.736 -0.697 1.00 0.00 H new ATOM 469 N GLU A 31 -11.502 -6.719 -3.533 1.00 0.00 N ATOM 470 CA GLU A 31 -11.156 -6.053 -4.783 1.00 0.00 C ATOM 471 C GLU A 31 -10.269 -4.839 -4.526 1.00 0.00 C ATOM 472 O GLU A 31 -9.189 -4.710 -5.104 1.00 0.00 O ATOM 473 CB GLU A 31 -12.423 -5.624 -5.526 1.00 0.00 C ATOM 474 CG GLU A 31 -13.240 -6.789 -6.059 1.00 0.00 C ATOM 475 CD GLU A 31 -12.618 -7.423 -7.289 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.437 -7.822 -7.218 1.00 0.00 O ATOM 477 OE2 GLU A 31 -13.313 -7.520 -8.322 1.00 0.00 O ATOM 0 H GLU A 31 -12.445 -6.524 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.603 -6.761 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.045 -5.032 -4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.145 -4.976 -6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.343 -7.543 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.245 -6.443 -6.302 1.00 0.00 H new ATOM 484 N LEU A 32 -10.732 -3.950 -3.654 1.00 0.00 N ATOM 485 CA LEU A 32 -9.982 -2.744 -3.318 1.00 0.00 C ATOM 486 C LEU A 32 -8.706 -3.091 -2.558 1.00 0.00 C ATOM 487 O LEU A 32 -7.599 -2.846 -3.037 1.00 0.00 O ATOM 488 CB LEU A 32 -10.846 -1.798 -2.483 1.00 0.00 C ATOM 489 CG LEU A 32 -11.663 -0.769 -3.265 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.680 -1.462 -4.159 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.356 0.196 -2.314 1.00 0.00 C ATOM 0 H LEU A 32 -11.623 -4.041 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.705 -2.247 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.532 -2.398 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.198 -1.265 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.983 -0.199 -3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.252 -0.714 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.162 -2.111 -4.864 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.356 -2.058 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.933 0.921 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.024 -0.359 -1.655 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.608 0.718 -1.717 1.00 0.00 H new ATOM 503 N GLY A 33 -8.868 -3.665 -1.370 1.00 0.00 N ATOM 504 CA GLY A 33 -7.721 -4.038 -0.563 1.00 0.00 C ATOM 505 C GLY A 33 -6.603 -4.641 -1.389 1.00 0.00 C ATOM 506 O GLY A 33 -5.425 -4.401 -1.122 1.00 0.00 O ATOM 0 H GLY A 33 -9.774 -3.878 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.348 -3.158 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.033 -4.753 0.198 1.00 0.00 H new ATOM 510 N SER A 34 -6.971 -5.428 -2.395 1.00 0.00 N ATOM 511 CA SER A 34 -5.989 -6.072 -3.260 1.00 0.00 C ATOM 512 C SER A 34 -4.847 -5.116 -3.592 1.00 0.00 C ATOM 513 O SER A 34 -5.016 -3.897 -3.570 1.00 0.00 O ATOM 514 CB SER A 34 -6.654 -6.557 -4.550 1.00 0.00 C ATOM 515 OG SER A 34 -6.786 -5.500 -5.485 1.00 0.00 O ATOM 0 H SER A 34 -7.941 -5.635 -2.631 1.00 0.00 H new ATOM 0 HA SER A 34 -5.579 -6.929 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.063 -7.362 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.637 -6.971 -4.323 1.00 0.00 H new ATOM 0 HG SER A 34 -7.480 -4.879 -5.180 1.00 0.00 H new ATOM 521 N CYS A 35 -3.683 -5.679 -3.899 1.00 0.00 N ATOM 522 CA CYS A 35 -2.512 -4.879 -4.236 1.00 0.00 C ATOM 523 C CYS A 35 -1.913 -5.325 -5.566 1.00 0.00 C ATOM 524 O CYS A 35 -2.398 -6.267 -6.193 1.00 0.00 O ATOM 525 CB CYS A 35 -1.460 -4.986 -3.129 1.00 0.00 C ATOM 526 SG CYS A 35 -0.382 -3.525 -2.984 1.00 0.00 S ATOM 0 H CYS A 35 -3.526 -6.687 -3.921 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.827 -3.840 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.965 -5.147 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.841 -5.864 -3.314 1.00 0.00 H new ATOM 0 HG CYS A 35 0.855 -3.878 -3.173 1.00 0.00 H new ATOM 531 N ARG A 36 -0.855 -4.642 -5.991 1.00 0.00 N ATOM 532 CA ARG A 36 -0.190 -4.966 -7.247 1.00 0.00 C ATOM 533 C ARG A 36 0.889 -6.024 -7.034 1.00 0.00 C ATOM 534 O ARG A 36 1.106 -6.886 -7.886 1.00 0.00 O ATOM 535 CB ARG A 36 0.429 -3.709 -7.861 1.00 0.00 C ATOM 536 CG ARG A 36 -0.395 -2.452 -7.634 1.00 0.00 C ATOM 537 CD ARG A 36 -0.115 -1.403 -8.699 1.00 0.00 C ATOM 538 NE ARG A 36 -0.948 -0.215 -8.528 1.00 0.00 N ATOM 539 CZ ARG A 36 -2.181 -0.106 -9.010 1.00 0.00 C ATOM 540 NH1 ARG A 36 -2.722 -1.108 -9.689 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.875 1.008 -8.814 1.00 0.00 N ATOM 0 H ARG A 36 -0.440 -3.861 -5.484 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.938 -5.366 -7.932 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.424 -3.562 -7.441 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.555 -3.862 -8.933 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.455 -2.705 -7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.171 -2.041 -6.649 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.936 -1.118 -8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.292 -1.831 -9.686 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.562 0.574 -8.010 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.191 -1.965 -9.842 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.669 -1.021 -10.058 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.462 1.781 -8.293 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.822 1.091 -9.184 1.00 0.00 H new ATOM 555 N CYS A 37 1.563 -5.953 -5.891 1.00 0.00 N ATOM 556 CA CYS A 37 2.620 -6.902 -5.565 1.00 0.00 C ATOM 557 C CYS A 37 2.148 -8.337 -5.782 1.00 0.00 C ATOM 558 O CYS A 37 2.882 -9.169 -6.314 1.00 0.00 O ATOM 559 CB CYS A 37 3.071 -6.717 -4.115 1.00 0.00 C ATOM 560 SG CYS A 37 1.710 -6.736 -2.904 1.00 0.00 S ATOM 0 H CYS A 37 1.395 -5.247 -5.174 1.00 0.00 H new ATOM 0 HA CYS A 37 3.463 -6.710 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.779 -7.507 -3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.605 -5.771 -4.030 1.00 0.00 H new ATOM 0 HG CYS A 37 2.192 -6.574 -1.707 1.00 0.00 H new ATOM 565 N GLY A 38 0.916 -8.619 -5.368 1.00 0.00 N ATOM 566 CA GLY A 38 0.367 -9.953 -5.526 1.00 0.00 C ATOM 567 C GLY A 38 -0.263 -10.476 -4.250 1.00 0.00 C ATOM 568 O GLY A 38 -0.376 -11.686 -4.057 1.00 0.00 O ATOM 0 H GLY A 38 0.289 -7.947 -4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.381 -9.943 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.158 -10.633 -5.842 1.00 0.00 H new ATOM 572 N TYR A 39 -0.671 -9.562 -3.377 1.00 0.00 N ATOM 573 CA TYR A 39 -1.289 -9.938 -2.110 1.00 0.00 C ATOM 574 C TYR A 39 -2.505 -9.065 -1.817 1.00 0.00 C ATOM 575 O TYR A 39 -2.568 -7.908 -2.232 1.00 0.00 O ATOM 576 CB TYR A 39 -0.276 -9.820 -0.970 1.00 0.00 C ATOM 577 CG TYR A 39 0.774 -10.909 -0.978 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.854 -10.854 -1.850 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.686 -11.992 -0.112 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.814 -11.846 -1.861 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.642 -12.989 -0.115 1.00 0.00 C ATOM 582 CZ TYR A 39 2.705 -12.911 -0.992 1.00 0.00 C ATOM 583 OH TYR A 39 3.660 -13.902 -0.998 1.00 0.00 O ATOM 0 H TYR A 39 -0.585 -8.556 -3.523 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.619 -10.974 -2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.218 -8.850 -1.033 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.807 -9.846 -0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.944 -10.021 -2.531 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.144 -12.055 0.576 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.646 -11.788 -2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.558 -13.824 0.565 1.00 0.00 H new ATOM 0 HH TYR A 39 3.435 -14.578 -0.325 1.00 0.00 H new ATOM 593 N VAL A 40 -3.470 -9.629 -1.098 1.00 0.00 N ATOM 594 CA VAL A 40 -4.685 -8.903 -0.746 1.00 0.00 C ATOM 595 C VAL A 40 -4.735 -8.607 0.748 1.00 0.00 C ATOM 596 O VAL A 40 -4.550 -9.499 1.576 1.00 0.00 O ATOM 597 CB VAL A 40 -5.946 -9.693 -1.144 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.200 -8.900 -0.811 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.907 -10.050 -2.622 1.00 0.00 C ATOM 0 H VAL A 40 -3.434 -10.586 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.664 -7.964 -1.299 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.969 -10.620 -0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.081 -9.474 -1.099 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.231 -8.701 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.188 -7.956 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.806 -10.608 -2.885 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.860 -9.137 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.028 -10.661 -2.826 1.00 0.00 H new ATOM 609 N PHE A 41 -4.986 -7.347 1.088 1.00 0.00 N ATOM 610 CA PHE A 41 -5.060 -6.931 2.484 1.00 0.00 C ATOM 611 C PHE A 41 -6.366 -6.194 2.763 1.00 0.00 C ATOM 612 O PHE A 41 -7.170 -5.965 1.858 1.00 0.00 O ATOM 613 CB PHE A 41 -3.870 -6.035 2.835 1.00 0.00 C ATOM 614 CG PHE A 41 -2.593 -6.442 2.157 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.287 -5.974 0.889 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.699 -7.292 2.787 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.113 -6.346 0.262 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.523 -7.667 2.166 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.230 -7.194 0.901 1.00 0.00 C ATOM 0 H PHE A 41 -5.142 -6.596 0.416 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.028 -7.825 3.106 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.106 -5.007 2.561 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.720 -6.050 3.914 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.974 -5.311 0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.924 -7.666 3.775 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.886 -5.974 -0.726 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.166 -8.329 2.669 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.688 -7.487 0.413 1.00 0.00 H new ATOM 629 N CYS A 42 -6.572 -5.824 4.023 1.00 0.00 N ATOM 630 CA CYS A 42 -7.780 -5.113 4.424 1.00 0.00 C ATOM 631 C CYS A 42 -7.600 -3.605 4.273 1.00 0.00 C ATOM 632 O CYS A 42 -6.510 -3.129 3.958 1.00 0.00 O ATOM 633 CB CYS A 42 -8.139 -5.452 5.872 1.00 0.00 C ATOM 634 SG CYS A 42 -6.886 -4.936 7.089 1.00 0.00 S ATOM 0 H CYS A 42 -5.917 -6.005 4.784 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.592 -5.431 3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.088 -4.977 6.120 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.289 -6.528 5.955 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.552 -5.953 7.826 1.00 0.00 H new ATOM 639 N MET A 43 -8.677 -2.860 4.500 1.00 0.00 N ATOM 640 CA MET A 43 -8.637 -1.407 4.391 1.00 0.00 C ATOM 641 C MET A 43 -7.594 -0.819 5.336 1.00 0.00 C ATOM 642 O MET A 43 -7.225 0.351 5.219 1.00 0.00 O ATOM 643 CB MET A 43 -10.013 -0.813 4.699 1.00 0.00 C ATOM 644 CG MET A 43 -10.156 0.640 4.275 1.00 0.00 C ATOM 645 SD MET A 43 -11.470 1.496 5.166 1.00 0.00 S ATOM 646 CE MET A 43 -10.853 1.408 6.845 1.00 0.00 C ATOM 0 H MET A 43 -9.588 -3.239 4.760 1.00 0.00 H new ATOM 0 HA MET A 43 -8.360 -1.152 3.368 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.777 -1.407 4.196 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.202 -0.891 5.770 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.212 1.158 4.442 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.359 0.684 3.205 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.187 2.284 7.402 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.233 0.506 7.325 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.763 1.380 6.831 1.00 0.00 H new ATOM 656 N LEU A 44 -7.121 -1.636 6.271 1.00 0.00 N ATOM 657 CA LEU A 44 -6.120 -1.196 7.236 1.00 0.00 C ATOM 658 C LEU A 44 -4.712 -1.515 6.743 1.00 0.00 C ATOM 659 O LEU A 44 -3.780 -0.735 6.947 1.00 0.00 O ATOM 660 CB LEU A 44 -6.362 -1.864 8.591 1.00 0.00 C ATOM 661 CG LEU A 44 -7.792 -1.794 9.128 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.057 -2.941 10.091 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.042 -0.456 9.807 1.00 0.00 C ATOM 0 H LEU A 44 -7.415 -2.607 6.381 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.209 -0.116 7.349 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.076 -2.913 8.513 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.697 -1.406 9.323 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.480 -1.886 8.288 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.079 -2.875 10.463 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.920 -3.890 9.573 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.362 -2.881 10.928 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.065 -0.424 10.183 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.346 -0.334 10.637 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.895 0.350 9.088 1.00 0.00 H new ATOM 675 N HIS A 45 -4.564 -2.665 6.093 1.00 0.00 N ATOM 676 CA HIS A 45 -3.270 -3.085 5.568 1.00 0.00 C ATOM 677 C HIS A 45 -3.280 -3.099 4.043 1.00 0.00 C ATOM 678 O HIS A 45 -2.482 -3.793 3.413 1.00 0.00 O ATOM 679 CB HIS A 45 -2.906 -4.472 6.100 1.00 0.00 C ATOM 680 CG HIS A 45 -2.721 -4.514 7.585 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.360 -5.428 8.398 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.963 -3.750 8.405 1.00 0.00 C ATOM 683 CE1 HIS A 45 -3.003 -5.222 9.653 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.155 -4.210 9.685 1.00 0.00 N ATOM 0 H HIS A 45 -5.324 -3.322 5.917 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.520 -2.367 5.902 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.689 -5.177 5.820 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.988 -4.807 5.618 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.325 -2.930 8.108 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.346 -5.786 10.508 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.714 -3.832 10.524 1.00 0.00 H new ATOM 692 N ARG A 46 -4.190 -2.328 3.455 1.00 0.00 N ATOM 693 CA ARG A 46 -4.306 -2.254 2.004 1.00 0.00 C ATOM 694 C ARG A 46 -3.186 -1.403 1.412 1.00 0.00 C ATOM 695 O ARG A 46 -2.738 -1.641 0.289 1.00 0.00 O ATOM 696 CB ARG A 46 -5.665 -1.674 1.608 1.00 0.00 C ATOM 697 CG ARG A 46 -5.965 -0.331 2.254 1.00 0.00 C ATOM 698 CD ARG A 46 -6.859 0.525 1.370 1.00 0.00 C ATOM 699 NE ARG A 46 -6.099 1.223 0.337 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.657 1.995 -0.590 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.971 2.166 -0.611 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.899 2.597 -1.497 1.00 0.00 N ATOM 0 H ARG A 46 -4.857 -1.746 3.962 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.221 -3.265 1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.701 -1.563 0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.447 -2.382 1.882 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.449 -0.490 3.218 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.031 0.197 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.615 -0.105 0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.388 1.253 1.985 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.085 1.112 0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.557 1.705 0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.397 2.759 -1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.887 2.468 -1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.328 3.189 -2.208 1.00 0.00 H new ATOM 716 N LEU A 47 -2.738 -0.411 2.174 1.00 0.00 N ATOM 717 CA LEU A 47 -1.671 0.477 1.725 1.00 0.00 C ATOM 718 C LEU A 47 -0.353 -0.280 1.595 1.00 0.00 C ATOM 719 O LEU A 47 -0.103 -1.265 2.290 1.00 0.00 O ATOM 720 CB LEU A 47 -1.508 1.644 2.700 1.00 0.00 C ATOM 721 CG LEU A 47 -2.677 2.627 2.771 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.771 3.246 4.158 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.529 3.709 1.712 1.00 0.00 C ATOM 0 H LEU A 47 -3.097 -0.201 3.105 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.944 0.867 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.340 1.237 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.610 2.198 2.426 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.599 2.079 2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.609 3.943 4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.925 2.460 4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.847 3.779 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.370 4.400 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.599 4.253 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.512 3.251 0.723 1.00 0.00 H new ATOM 735 N PRO A 48 0.513 0.192 0.685 1.00 0.00 N ATOM 736 CA PRO A 48 1.822 -0.423 0.445 1.00 0.00 C ATOM 737 C PRO A 48 2.783 -0.217 1.610 1.00 0.00 C ATOM 738 O PRO A 48 3.463 -1.148 2.038 1.00 0.00 O ATOM 739 CB PRO A 48 2.331 0.302 -0.803 1.00 0.00 C ATOM 740 CG PRO A 48 1.631 1.618 -0.788 1.00 0.00 C ATOM 741 CD PRO A 48 0.281 1.362 -0.178 1.00 0.00 C ATOM 0 HA PRO A 48 1.748 -1.504 0.327 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.413 0.429 -0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.100 -0.259 -1.709 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.190 2.351 -0.206 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.534 2.020 -1.797 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.070 2.220 0.395 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.472 1.157 -0.939 1.00 0.00 H new ATOM 749 N GLU A 49 2.833 1.010 2.120 1.00 0.00 N ATOM 750 CA GLU A 49 3.712 1.338 3.236 1.00 0.00 C ATOM 751 C GLU A 49 3.342 0.528 4.475 1.00 0.00 C ATOM 752 O GLU A 49 4.166 0.331 5.368 1.00 0.00 O ATOM 753 CB GLU A 49 3.638 2.834 3.550 1.00 0.00 C ATOM 754 CG GLU A 49 2.236 3.318 3.883 1.00 0.00 C ATOM 755 CD GLU A 49 1.478 3.794 2.660 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.044 3.732 1.549 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.317 4.230 2.815 1.00 0.00 O ATOM 0 H GLU A 49 2.275 1.793 1.778 1.00 0.00 H new ATOM 0 HA GLU A 49 4.732 1.085 2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.298 3.053 4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.013 3.395 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.680 2.510 4.359 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.298 4.131 4.606 1.00 0.00 H new ATOM 764 N GLN A 50 2.097 0.063 4.522 1.00 0.00 N ATOM 765 CA GLN A 50 1.618 -0.724 5.652 1.00 0.00 C ATOM 766 C GLN A 50 2.241 -2.116 5.648 1.00 0.00 C ATOM 767 O GLN A 50 2.609 -2.645 6.698 1.00 0.00 O ATOM 768 CB GLN A 50 0.093 -0.834 5.613 1.00 0.00 C ATOM 769 CG GLN A 50 -0.620 0.408 6.124 1.00 0.00 C ATOM 770 CD GLN A 50 -0.349 0.673 7.592 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.041 -0.227 8.336 1.00 0.00 O ATOM 772 NE2 GLN A 50 -0.555 1.914 8.017 1.00 0.00 N ATOM 0 H GLN A 50 1.403 0.218 3.791 1.00 0.00 H new ATOM 0 HA GLN A 50 1.915 -0.216 6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.223 -1.028 4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.216 -1.692 6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.303 1.271 5.538 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.693 0.295 5.971 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.879 2.629 7.366 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.390 2.152 8.995 1.00 0.00 H new ATOM 781 N HIS A 51 2.355 -2.705 4.462 1.00 0.00 N ATOM 782 CA HIS A 51 2.934 -4.037 4.322 1.00 0.00 C ATOM 783 C HIS A 51 4.262 -3.976 3.575 1.00 0.00 C ATOM 784 O HIS A 51 4.611 -4.895 2.833 1.00 0.00 O ATOM 785 CB HIS A 51 1.964 -4.963 3.588 1.00 0.00 C ATOM 786 CG HIS A 51 1.630 -4.503 2.202 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.500 -3.772 1.903 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.287 -4.673 1.031 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.475 -3.513 0.608 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.549 -4.049 0.055 1.00 0.00 N ATOM 0 H HIS A 51 2.054 -2.281 3.584 1.00 0.00 H new ATOM 0 HA HIS A 51 3.117 -4.434 5.321 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.397 -5.962 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.044 -5.044 4.167 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.207 -3.477 2.577 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.218 -5.201 0.890 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.292 -2.958 0.089 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.790 -4.006 -0.935 1.00 0.00 H new ATOM 798 N ASP A 52 4.999 -2.889 3.775 1.00 0.00 N ATOM 799 CA ASP A 52 6.289 -2.709 3.120 1.00 0.00 C ATOM 800 C ASP A 52 6.278 -3.315 1.720 1.00 0.00 C ATOM 801 O ASP A 52 7.200 -4.036 1.337 1.00 0.00 O ATOM 802 CB ASP A 52 7.402 -3.344 3.955 1.00 0.00 C ATOM 803 CG ASP A 52 8.781 -2.868 3.541 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.073 -1.668 3.721 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.567 -3.696 3.035 1.00 0.00 O ATOM 0 H ASP A 52 4.725 -2.119 4.386 1.00 0.00 H new ATOM 0 HA ASP A 52 6.477 -1.639 3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.241 -3.110 5.007 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.351 -4.428 3.858 1.00 0.00 H new ATOM 810 N CYS A 53 5.228 -3.019 0.962 1.00 0.00 N ATOM 811 CA CYS A 53 5.095 -3.535 -0.395 1.00 0.00 C ATOM 812 C CYS A 53 6.447 -3.565 -1.101 1.00 0.00 C ATOM 813 O CYS A 53 7.246 -2.636 -0.977 1.00 0.00 O ATOM 814 CB CYS A 53 4.109 -2.681 -1.194 1.00 0.00 C ATOM 815 SG CYS A 53 3.608 -3.414 -2.785 1.00 0.00 S ATOM 0 H CYS A 53 4.456 -2.424 1.264 1.00 0.00 H new ATOM 0 HA CYS A 53 4.715 -4.555 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.219 -2.511 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.558 -1.706 -1.381 1.00 0.00 H new ATOM 0 HG CYS A 53 2.893 -4.478 -2.567 1.00 0.00 H new ATOM 820 N THR A 54 6.697 -4.639 -1.844 1.00 0.00 N ATOM 821 CA THR A 54 7.952 -4.791 -2.570 1.00 0.00 C ATOM 822 C THR A 54 7.919 -4.032 -3.891 1.00 0.00 C ATOM 823 O THR A 54 8.951 -3.574 -4.382 1.00 0.00 O ATOM 824 CB THR A 54 8.263 -6.273 -2.849 1.00 0.00 C ATOM 825 OG1 THR A 54 9.523 -6.391 -3.521 1.00 0.00 O ATOM 826 CG2 THR A 54 7.170 -6.905 -3.697 1.00 0.00 C ATOM 0 H THR A 54 6.047 -5.416 -1.959 1.00 0.00 H new ATOM 0 HA THR A 54 8.736 -4.376 -1.936 1.00 0.00 H new ATOM 0 HB THR A 54 8.310 -6.798 -1.895 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.714 -7.337 -3.694 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.412 -7.952 -3.881 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.218 -6.840 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.096 -6.377 -4.648 1.00 0.00 H new ATOM 834 N PHE A 55 6.726 -3.902 -4.463 1.00 0.00 N ATOM 835 CA PHE A 55 6.558 -3.199 -5.730 1.00 0.00 C ATOM 836 C PHE A 55 7.058 -1.761 -5.623 1.00 0.00 C ATOM 837 O PHE A 55 7.184 -1.216 -4.526 1.00 0.00 O ATOM 838 CB PHE A 55 5.088 -3.210 -6.153 1.00 0.00 C ATOM 839 CG PHE A 55 4.892 -3.178 -7.642 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.024 -4.333 -8.396 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.576 -1.993 -8.287 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.845 -4.305 -9.766 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.396 -1.960 -9.657 1.00 0.00 C ATOM 844 CZ PHE A 55 4.530 -3.118 -10.397 1.00 0.00 C ATOM 0 H PHE A 55 5.862 -4.274 -4.069 1.00 0.00 H new ATOM 0 HA PHE A 55 7.149 -3.716 -6.486 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.609 -4.103 -5.751 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.584 -2.351 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.269 -5.265 -7.908 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.469 -1.085 -7.713 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.952 -5.212 -10.343 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.151 -1.030 -10.148 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.389 -3.095 -11.467 1.00 0.00 H new