USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 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= 0.205 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.53 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -11.3! C(o=-11!,f=-13!) USER MOD Set 1.4: A 53 CYS SG : rot 61:sc= 0.167 USER MOD Set 2.1: A 18 CYS SG : rot 161:sc= -0.985 USER MOD Set 2.2: A 20 GLN : amide:sc= -1.5! C(o=-7.1!,f=-9.6!) USER MOD Set 2.3: A 21 CYS SG : rot -60:sc= -3.16 USER MOD Set 2.4: A 42 CYS SG : rot -126:sc= 0.0253 USER MOD Set 2.5: A 45 HIS :FLIP no HD1:sc= -1.52! F(o=-9.6,f=-7.1!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0998 F(o=-0.97,f=-0.1) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0366) USER MOD Single : A 29 GLN : amide:sc= -5.27! C(o=-5.3!,f=-10!) USER MOD Single : A 30 GLN : amide:sc=-0.00137 X(o=-0.0014,f=0) USER MOD Single : A 34 SER OG : rot -96:sc= 1.22 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 157:sc= -0.0637 (180deg=-0.459) USER MOD Single : A 50 GLN :FLIP amide:sc= -1.9 F(o=-3.6!,f=-1.9) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.044 -13.420 3.095 1.00 0.00 N ATOM 233 CA ARG A 17 -8.563 -12.884 4.363 1.00 0.00 C ATOM 234 C ARG A 17 -7.253 -12.126 4.171 1.00 0.00 C ATOM 235 O ARG A 17 -6.363 -12.576 3.448 1.00 0.00 O ATOM 236 CB ARG A 17 -8.367 -14.013 5.377 1.00 0.00 C ATOM 237 CG ARG A 17 -9.588 -14.905 5.538 1.00 0.00 C ATOM 238 CD ARG A 17 -9.574 -15.631 6.874 1.00 0.00 C ATOM 239 NE ARG A 17 -8.586 -16.705 6.903 1.00 0.00 N ATOM 240 CZ ARG A 17 -8.533 -17.630 7.855 1.00 0.00 C ATOM 241 NH1 ARG A 17 -9.409 -17.612 8.851 1.00 0.00 N ATOM 242 NH2 ARG A 17 -7.604 -18.576 7.812 1.00 0.00 N ATOM 0 HA ARG A 17 -9.313 -12.190 4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.519 -14.624 5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.113 -13.581 6.345 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.493 -14.303 5.459 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.618 -15.633 4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.359 -14.919 7.671 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.563 -16.043 7.073 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.898 -16.748 6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.125 -16.887 8.887 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.366 -18.323 9.581 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.929 -18.594 7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.564 -19.286 8.544 1.00 0.00 H new ATOM 256 N CYS A 18 -7.141 -10.973 4.822 1.00 0.00 N ATOM 257 CA CYS A 18 -5.941 -10.151 4.723 1.00 0.00 C ATOM 258 C CYS A 18 -4.684 -11.016 4.769 1.00 0.00 C ATOM 259 O CYS A 18 -4.734 -12.182 5.161 1.00 0.00 O ATOM 260 CB CYS A 18 -5.907 -9.123 5.855 1.00 0.00 C ATOM 261 SG CYS A 18 -4.640 -7.831 5.649 1.00 0.00 S ATOM 0 H CYS A 18 -7.868 -10.587 5.424 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.967 -9.628 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.885 -8.649 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.731 -9.642 6.797 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.935 -6.811 6.399 1.00 0.00 H new ATOM 266 N PHE A 19 -3.559 -10.436 4.366 1.00 0.00 N ATOM 267 CA PHE A 19 -2.289 -11.152 4.360 1.00 0.00 C ATOM 268 C PHE A 19 -1.423 -10.735 5.545 1.00 0.00 C ATOM 269 O PHE A 19 -0.341 -11.280 5.758 1.00 0.00 O ATOM 270 CB PHE A 19 -1.540 -10.895 3.051 1.00 0.00 C ATOM 271 CG PHE A 19 -0.051 -11.051 3.172 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.713 -10.078 3.796 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.585 -12.171 2.662 1.00 0.00 C ATOM 274 CE1 PHE A 19 2.083 -10.218 3.908 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.955 -12.318 2.771 1.00 0.00 C ATOM 276 CZ PHE A 19 2.705 -11.340 3.395 1.00 0.00 C ATOM 0 H PHE A 19 -3.501 -9.472 4.039 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.502 -12.218 4.446 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.909 -11.582 2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.765 -9.886 2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.232 -9.199 4.200 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.003 -12.939 2.173 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.667 -9.451 4.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.438 -13.196 2.369 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.776 -11.452 3.482 1.00 0.00 H new ATOM 286 N GLN A 20 -1.909 -9.764 6.312 1.00 0.00 N ATOM 287 CA GLN A 20 -1.179 -9.273 7.475 1.00 0.00 C ATOM 288 C GLN A 20 -1.959 -9.538 8.759 1.00 0.00 C ATOM 289 O GLN A 20 -1.383 -9.907 9.783 1.00 0.00 O ATOM 290 CB GLN A 20 -0.901 -7.775 7.333 1.00 0.00 C ATOM 291 CG GLN A 20 0.404 -7.336 7.976 1.00 0.00 C ATOM 292 CD GLN A 20 1.048 -6.169 7.253 1.00 0.00 C ATOM 293 OE1 GLN A 20 2.160 -6.281 6.737 1.00 0.00 O ATOM 294 NE2 GLN A 20 0.350 -5.041 7.211 1.00 0.00 N ATOM 0 H GLN A 20 -2.804 -9.302 6.149 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.231 -9.808 7.531 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.880 -7.516 6.274 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.723 -7.217 7.781 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.218 -7.058 9.013 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.098 -8.177 7.991 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.568 -4.993 7.652 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.732 -4.222 6.737 1.00 0.00 H new ATOM 303 N CYS A 21 -3.272 -9.346 8.698 1.00 0.00 N ATOM 304 CA CYS A 21 -4.132 -9.563 9.855 1.00 0.00 C ATOM 305 C CYS A 21 -5.044 -10.767 9.637 1.00 0.00 C ATOM 306 O CYS A 21 -5.688 -11.246 10.570 1.00 0.00 O ATOM 307 CB CYS A 21 -4.973 -8.316 10.132 1.00 0.00 C ATOM 308 SG CYS A 21 -6.215 -7.956 8.849 1.00 0.00 S ATOM 0 H CYS A 21 -3.764 -9.040 7.859 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.496 -9.763 10.717 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.480 -8.438 11.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.309 -7.457 10.230 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.619 -7.763 7.710 1.00 0.00 H new ATOM 313 N GLN A 22 -5.092 -11.250 8.399 1.00 0.00 N ATOM 314 CA GLN A 22 -5.925 -12.397 8.059 1.00 0.00 C ATOM 315 C GLN A 22 -7.380 -12.146 8.442 1.00 0.00 C ATOM 316 O GLN A 22 -8.044 -13.016 9.007 1.00 0.00 O ATOM 317 CB GLN A 22 -5.410 -13.654 8.762 1.00 0.00 C ATOM 318 CG GLN A 22 -3.901 -13.821 8.683 1.00 0.00 C ATOM 319 CD GLN A 22 -3.415 -14.073 7.270 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.426 -13.300 6.837 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -3.924 -14.952 6.574 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.564 -10.865 7.616 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.873 -12.545 6.980 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.709 -13.623 9.810 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.888 -14.529 8.320 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.419 -12.925 9.074 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.597 -14.651 9.321 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.682 -15.523 6.947 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.587 -15.109 5.624 1.00 0.00 H new ATOM 330 N THR A 23 -7.871 -10.950 8.132 1.00 0.00 N ATOM 331 CA THR A 23 -9.246 -10.583 8.444 1.00 0.00 C ATOM 332 C THR A 23 -10.158 -10.792 7.240 1.00 0.00 C ATOM 333 O THR A 23 -9.761 -10.553 6.099 1.00 0.00 O ATOM 334 CB THR A 23 -9.346 -9.116 8.902 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.580 -8.903 9.597 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.258 -8.171 7.713 1.00 0.00 C ATOM 0 H THR A 23 -7.336 -10.218 7.664 1.00 0.00 H new ATOM 0 HA THR A 23 -9.569 -11.232 9.258 1.00 0.00 H new ATOM 0 HB THR A 23 -8.512 -8.910 9.572 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.635 -7.968 9.886 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.331 -7.141 8.061 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.305 -8.315 7.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.075 -8.379 7.022 1.00 0.00 H new ATOM 344 N LYS A 24 -11.382 -11.237 7.501 1.00 0.00 N ATOM 345 CA LYS A 24 -12.352 -11.476 6.439 1.00 0.00 C ATOM 346 C LYS A 24 -12.521 -10.236 5.567 1.00 0.00 C ATOM 347 O LYS A 24 -12.708 -9.129 6.074 1.00 0.00 O ATOM 348 CB LYS A 24 -13.702 -11.880 7.036 1.00 0.00 C ATOM 349 CG LYS A 24 -13.792 -13.353 7.396 1.00 0.00 C ATOM 350 CD LYS A 24 -13.373 -13.601 8.836 1.00 0.00 C ATOM 351 CE LYS A 24 -14.541 -13.429 9.794 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.476 -14.587 9.743 1.00 0.00 N ATOM 0 H LYS A 24 -11.726 -11.440 8.440 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.979 -12.289 5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.887 -11.284 7.930 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.491 -11.640 6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.814 -13.703 7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.156 -13.932 6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.969 -14.609 8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.574 -12.911 9.107 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.163 -13.312 10.810 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.081 -12.515 9.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -16.161 -14.515 10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.983 -14.584 8.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.938 -15.472 9.836 1.00 0.00 H new ATOM 366 N LEU A 25 -12.455 -10.428 4.254 1.00 0.00 N ATOM 367 CA LEU A 25 -12.602 -9.325 3.311 1.00 0.00 C ATOM 368 C LEU A 25 -13.846 -9.509 2.448 1.00 0.00 C ATOM 369 O LEU A 25 -14.050 -10.568 1.856 1.00 0.00 O ATOM 370 CB LEU A 25 -11.361 -9.219 2.422 1.00 0.00 C ATOM 371 CG LEU A 25 -10.016 -9.185 3.149 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.885 -9.531 2.194 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.785 -7.819 3.779 1.00 0.00 C ATOM 0 H LEU A 25 -12.301 -11.337 3.818 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.712 -8.403 3.882 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.358 -10.064 1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.448 -8.316 1.817 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.035 -9.931 3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.936 -9.502 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.043 -10.531 1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.864 -8.809 1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.823 -7.813 4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.786 -7.055 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.580 -7.610 4.495 1.00 0.00 H new ATOM 385 N GLU A 26 -14.672 -8.469 2.380 1.00 0.00 N ATOM 386 CA GLU A 26 -15.895 -8.517 1.588 1.00 0.00 C ATOM 387 C GLU A 26 -15.588 -8.347 0.103 1.00 0.00 C ATOM 388 O GLU A 26 -14.556 -7.787 -0.269 1.00 0.00 O ATOM 389 CB GLU A 26 -16.868 -7.429 2.046 1.00 0.00 C ATOM 390 CG GLU A 26 -17.554 -7.743 3.366 1.00 0.00 C ATOM 391 CD GLU A 26 -16.572 -7.891 4.512 1.00 0.00 C ATOM 392 OE1 GLU A 26 -16.060 -6.857 4.991 1.00 0.00 O ATOM 393 OE2 GLU A 26 -16.315 -9.039 4.930 1.00 0.00 O ATOM 0 H GLU A 26 -14.516 -7.584 2.863 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.356 -9.493 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.328 -6.487 2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.627 -7.285 1.277 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.264 -6.949 3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -18.128 -8.664 3.263 1.00 0.00 H new ATOM 400 N LEU A 27 -16.490 -8.834 -0.741 1.00 0.00 N ATOM 401 CA LEU A 27 -16.317 -8.737 -2.187 1.00 0.00 C ATOM 402 C LEU A 27 -15.765 -7.370 -2.579 1.00 0.00 C ATOM 403 O LEU A 27 -14.869 -7.267 -3.416 1.00 0.00 O ATOM 404 CB LEU A 27 -17.648 -8.986 -2.898 1.00 0.00 C ATOM 405 CG LEU A 27 -18.075 -10.448 -3.031 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.106 -11.208 -3.922 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.169 -11.103 -1.660 1.00 0.00 C ATOM 0 H LEU A 27 -17.349 -9.300 -0.450 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.601 -9.499 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.430 -8.447 -2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.590 -8.553 -3.897 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.061 -10.478 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.426 -12.247 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.089 -10.753 -4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.107 -11.170 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.474 -12.143 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.196 -11.062 -1.170 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.904 -10.574 -1.053 1.00 0.00 H new ATOM 419 N VAL A 28 -16.306 -6.322 -1.966 1.00 0.00 N ATOM 420 CA VAL A 28 -15.867 -4.961 -2.248 1.00 0.00 C ATOM 421 C VAL A 28 -14.430 -4.741 -1.787 1.00 0.00 C ATOM 422 O VAL A 28 -13.645 -4.081 -2.467 1.00 0.00 O ATOM 423 CB VAL A 28 -16.778 -3.924 -1.564 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.798 -4.141 -0.059 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.323 -2.511 -1.902 1.00 0.00 C ATOM 0 H VAL A 28 -17.049 -6.390 -1.271 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.924 -4.827 -3.328 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.793 -4.054 -1.939 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.447 -3.399 0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.174 -5.140 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.788 -4.039 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.977 -1.791 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.299 -2.366 -1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.366 -2.363 -2.981 1.00 0.00 H new ATOM 435 N GLN A 29 -14.094 -5.299 -0.629 1.00 0.00 N ATOM 436 CA GLN A 29 -12.751 -5.163 -0.078 1.00 0.00 C ATOM 437 C GLN A 29 -11.744 -5.970 -0.892 1.00 0.00 C ATOM 438 O GLN A 29 -10.847 -5.407 -1.519 1.00 0.00 O ATOM 439 CB GLN A 29 -12.727 -5.621 1.382 1.00 0.00 C ATOM 440 CG GLN A 29 -11.692 -4.899 2.229 1.00 0.00 C ATOM 441 CD GLN A 29 -10.344 -4.797 1.543 1.00 0.00 C ATOM 442 OE1 GLN A 29 -9.891 -5.742 0.896 1.00 0.00 O ATOM 443 NE2 GLN A 29 -9.695 -3.647 1.680 1.00 0.00 N ATOM 0 H GLN A 29 -14.732 -5.849 -0.054 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.471 -4.111 -0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.714 -5.466 1.819 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.528 -6.692 1.415 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.053 -3.897 2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.574 -5.424 3.177 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.108 -2.890 2.225 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.784 -3.520 1.240 1.00 0.00 H new ATOM 452 N GLN A 30 -11.899 -7.290 -0.876 1.00 0.00 N ATOM 453 CA GLN A 30 -11.003 -8.173 -1.613 1.00 0.00 C ATOM 454 C GLN A 30 -10.536 -7.517 -2.908 1.00 0.00 C ATOM 455 O GLN A 30 -9.368 -7.620 -3.281 1.00 0.00 O ATOM 456 CB GLN A 30 -11.698 -9.500 -1.920 1.00 0.00 C ATOM 457 CG GLN A 30 -12.032 -10.313 -0.681 1.00 0.00 C ATOM 458 CD GLN A 30 -12.761 -11.602 -1.007 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.140 -12.613 -1.338 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.085 -11.573 -0.916 1.00 0.00 N ATOM 0 H GLN A 30 -12.636 -7.771 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.130 -8.365 -0.990 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.617 -9.300 -2.472 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.057 -10.094 -2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.112 -10.546 -0.145 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.647 -9.712 -0.012 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.558 -10.713 -0.638 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.629 -12.410 -1.124 1.00 0.00 H new ATOM 469 N GLU A 31 -11.457 -6.844 -3.591 1.00 0.00 N ATOM 470 CA GLU A 31 -11.139 -6.173 -4.845 1.00 0.00 C ATOM 471 C GLU A 31 -10.322 -4.908 -4.594 1.00 0.00 C ATOM 472 O GLU A 31 -9.310 -4.668 -5.254 1.00 0.00 O ATOM 473 CB GLU A 31 -12.422 -5.823 -5.602 1.00 0.00 C ATOM 474 CG GLU A 31 -13.061 -7.012 -6.300 1.00 0.00 C ATOM 475 CD GLU A 31 -14.196 -6.607 -7.220 1.00 0.00 C ATOM 476 OE1 GLU A 31 -14.244 -5.425 -7.620 1.00 0.00 O ATOM 477 OE2 GLU A 31 -15.037 -7.473 -7.540 1.00 0.00 O ATOM 0 H GLU A 31 -12.429 -6.749 -3.297 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.543 -6.855 -5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.140 -5.394 -4.904 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.199 -5.055 -6.342 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.302 -7.541 -6.876 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.436 -7.710 -5.551 1.00 0.00 H new ATOM 484 N LEU A 32 -10.770 -4.103 -3.637 1.00 0.00 N ATOM 485 CA LEU A 32 -10.082 -2.862 -3.299 1.00 0.00 C ATOM 486 C LEU A 32 -8.760 -3.148 -2.591 1.00 0.00 C ATOM 487 O LEU A 32 -7.689 -2.822 -3.101 1.00 0.00 O ATOM 488 CB LEU A 32 -10.970 -1.989 -2.411 1.00 0.00 C ATOM 489 CG LEU A 32 -11.935 -1.053 -3.140 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.946 -1.852 -3.947 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.641 -0.139 -2.150 1.00 0.00 C ATOM 0 H LEU A 32 -11.606 -4.287 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.869 -2.329 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.551 -2.641 -1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.327 -1.387 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.360 -0.434 -3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.624 -1.169 -4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.423 -2.463 -4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.517 -2.497 -3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.324 0.520 -2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.203 -0.741 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.902 0.460 -1.617 1.00 0.00 H new ATOM 503 N GLY A 33 -8.845 -3.760 -1.414 1.00 0.00 N ATOM 504 CA GLY A 33 -7.650 -4.081 -0.657 1.00 0.00 C ATOM 505 C GLY A 33 -6.548 -4.652 -1.528 1.00 0.00 C ATOM 506 O GLY A 33 -5.372 -4.347 -1.333 1.00 0.00 O ATOM 0 H GLY A 33 -9.721 -4.039 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.286 -3.182 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.900 -4.799 0.124 1.00 0.00 H new ATOM 510 N SER A 34 -6.929 -5.485 -2.491 1.00 0.00 N ATOM 511 CA SER A 34 -5.964 -6.105 -3.392 1.00 0.00 C ATOM 512 C SER A 34 -4.833 -5.137 -3.725 1.00 0.00 C ATOM 513 O SER A 34 -5.021 -3.920 -3.727 1.00 0.00 O ATOM 514 CB SER A 34 -6.655 -6.562 -4.678 1.00 0.00 C ATOM 515 OG SER A 34 -6.722 -5.509 -5.623 1.00 0.00 O ATOM 0 H SER A 34 -7.899 -5.746 -2.668 1.00 0.00 H new ATOM 0 HA SER A 34 -5.540 -6.973 -2.888 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.113 -7.405 -5.106 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.661 -6.914 -4.449 1.00 0.00 H new ATOM 0 HG SER A 34 -7.593 -5.065 -5.557 1.00 0.00 H new ATOM 521 N CYS A 35 -3.657 -5.686 -4.009 1.00 0.00 N ATOM 522 CA CYS A 35 -2.493 -4.874 -4.344 1.00 0.00 C ATOM 523 C CYS A 35 -1.897 -5.304 -5.681 1.00 0.00 C ATOM 524 O CYS A 35 -2.382 -6.240 -6.317 1.00 0.00 O ATOM 525 CB CYS A 35 -1.436 -4.981 -3.243 1.00 0.00 C ATOM 526 SG CYS A 35 -0.379 -3.506 -3.081 1.00 0.00 S ATOM 0 H CYS A 35 -3.485 -6.691 -4.014 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.816 -3.836 -4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.935 -5.163 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.805 -5.847 -3.443 1.00 0.00 H new ATOM 0 HG CYS A 35 0.862 -3.838 -3.279 1.00 0.00 H new ATOM 531 N ARG A 36 -0.841 -4.614 -6.101 1.00 0.00 N ATOM 532 CA ARG A 36 -0.179 -4.923 -7.362 1.00 0.00 C ATOM 533 C ARG A 36 0.884 -6.000 -7.168 1.00 0.00 C ATOM 534 O ARG A 36 1.081 -6.856 -8.031 1.00 0.00 O ATOM 535 CB ARG A 36 0.459 -3.663 -7.950 1.00 0.00 C ATOM 536 CG ARG A 36 -0.433 -2.435 -7.869 1.00 0.00 C ATOM 537 CD ARG A 36 -0.039 -1.391 -8.903 1.00 0.00 C ATOM 538 NE ARG A 36 -1.169 -0.551 -9.291 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.037 0.624 -9.898 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.169 1.094 -10.184 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.113 1.330 -10.219 1.00 0.00 N ATOM 0 H ARG A 36 -0.426 -3.837 -5.586 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.931 -5.299 -8.055 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.392 -3.459 -7.425 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.714 -3.848 -8.993 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.472 -2.728 -8.023 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.369 -2.002 -6.871 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.757 -0.764 -8.500 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.363 -1.889 -9.786 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.111 -0.884 -9.085 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.998 0.554 -9.938 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.268 1.996 -10.650 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.042 0.971 -10.000 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.011 2.232 -10.685 1.00 0.00 H new ATOM 555 N CYS A 37 1.567 -5.952 -6.029 1.00 0.00 N ATOM 556 CA CYS A 37 2.611 -6.922 -5.721 1.00 0.00 C ATOM 557 C CYS A 37 2.101 -8.348 -5.910 1.00 0.00 C ATOM 558 O CYS A 37 2.799 -9.201 -6.455 1.00 0.00 O ATOM 559 CB CYS A 37 3.106 -6.732 -4.286 1.00 0.00 C ATOM 560 SG CYS A 37 1.780 -6.733 -3.036 1.00 0.00 S ATOM 0 H CYS A 37 1.416 -5.251 -5.304 1.00 0.00 H new ATOM 0 HA CYS A 37 3.440 -6.757 -6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.815 -7.526 -4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.650 -5.790 -4.222 1.00 0.00 H new ATOM 0 HG CYS A 37 2.297 -6.568 -1.855 1.00 0.00 H new ATOM 565 N GLY A 38 0.877 -8.598 -5.454 1.00 0.00 N ATOM 566 CA GLY A 38 0.294 -9.921 -5.582 1.00 0.00 C ATOM 567 C GLY A 38 -0.317 -10.413 -4.285 1.00 0.00 C ATOM 568 O GLY A 38 -0.426 -11.619 -4.060 1.00 0.00 O ATOM 0 H GLY A 38 0.279 -7.908 -4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.472 -9.904 -6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.062 -10.623 -5.908 1.00 0.00 H new ATOM 572 N TYR A 39 -0.715 -9.479 -3.428 1.00 0.00 N ATOM 573 CA TYR A 39 -1.315 -9.825 -2.145 1.00 0.00 C ATOM 574 C TYR A 39 -2.544 -8.964 -1.868 1.00 0.00 C ATOM 575 O TYR A 39 -2.637 -7.827 -2.330 1.00 0.00 O ATOM 576 CB TYR A 39 -0.294 -9.652 -1.019 1.00 0.00 C ATOM 577 CG TYR A 39 0.697 -10.790 -0.921 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.859 -10.793 -1.683 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.473 -11.860 -0.064 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.767 -11.831 -1.597 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.376 -12.902 0.030 1.00 0.00 C ATOM 582 CZ TYR A 39 2.521 -12.883 -0.739 1.00 0.00 C ATOM 583 OH TYR A 39 3.423 -13.917 -0.649 1.00 0.00 O ATOM 0 H TYR A 39 -0.633 -8.477 -3.599 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.627 -10.868 -2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.250 -8.720 -1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.823 -9.559 -0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.056 -9.970 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.423 -11.878 0.539 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.664 -11.819 -2.198 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.186 -13.726 0.702 1.00 0.00 H new ATOM 0 HH TYR A 39 3.101 -14.576 0.001 1.00 0.00 H new ATOM 593 N VAL A 40 -3.486 -9.516 -1.111 1.00 0.00 N ATOM 594 CA VAL A 40 -4.710 -8.800 -0.770 1.00 0.00 C ATOM 595 C VAL A 40 -4.784 -8.521 0.727 1.00 0.00 C ATOM 596 O VAL A 40 -4.662 -9.431 1.547 1.00 0.00 O ATOM 597 CB VAL A 40 -5.960 -9.592 -1.196 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.225 -8.852 -0.790 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.942 -9.851 -2.694 1.00 0.00 C ATOM 0 H VAL A 40 -3.426 -10.457 -0.722 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.686 -7.855 -1.312 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.950 -10.554 -0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.098 -9.427 -1.099 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.240 -8.724 0.292 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.245 -7.874 -1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.833 -10.412 -2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.927 -8.901 -3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.053 -10.427 -2.953 1.00 0.00 H new ATOM 609 N PHE A 41 -4.985 -7.255 1.077 1.00 0.00 N ATOM 610 CA PHE A 41 -5.075 -6.854 2.477 1.00 0.00 C ATOM 611 C PHE A 41 -6.409 -6.169 2.761 1.00 0.00 C ATOM 612 O PHE A 41 -7.233 -5.992 1.863 1.00 0.00 O ATOM 613 CB PHE A 41 -3.921 -5.916 2.836 1.00 0.00 C ATOM 614 CG PHE A 41 -2.634 -6.255 2.139 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.754 -7.173 2.688 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.306 -5.656 0.933 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.569 -7.485 2.049 1.00 0.00 C ATOM 618 CE2 PHE A 41 -1.123 -5.965 0.289 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.254 -6.882 0.847 1.00 0.00 C ATOM 0 H PHE A 41 -5.089 -6.489 0.411 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.009 -7.752 3.092 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.203 -4.894 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.760 -5.946 3.914 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.997 -7.650 3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.983 -4.939 0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.110 -8.200 2.489 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.878 -5.490 -0.650 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.670 -7.127 0.344 1.00 0.00 H new ATOM 629 N CYS A 42 -6.614 -5.785 4.017 1.00 0.00 N ATOM 630 CA CYS A 42 -7.847 -5.121 4.422 1.00 0.00 C ATOM 631 C CYS A 42 -7.726 -3.608 4.265 1.00 0.00 C ATOM 632 O CYS A 42 -6.686 -3.098 3.850 1.00 0.00 O ATOM 633 CB CYS A 42 -8.185 -5.468 5.873 1.00 0.00 C ATOM 634 SG CYS A 42 -6.935 -4.918 7.080 1.00 0.00 S ATOM 0 H CYS A 42 -5.942 -5.923 4.772 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.650 -5.474 3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.144 -5.018 6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.306 -6.548 5.958 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.566 -5.926 7.813 1.00 0.00 H new ATOM 639 N MET A 43 -8.798 -2.896 4.599 1.00 0.00 N ATOM 640 CA MET A 43 -8.811 -1.442 4.496 1.00 0.00 C ATOM 641 C MET A 43 -7.810 -0.819 5.463 1.00 0.00 C ATOM 642 O MET A 43 -7.568 0.388 5.430 1.00 0.00 O ATOM 643 CB MET A 43 -10.215 -0.902 4.779 1.00 0.00 C ATOM 644 CG MET A 43 -10.432 0.517 4.280 1.00 0.00 C ATOM 645 SD MET A 43 -11.752 1.370 5.164 1.00 0.00 S ATOM 646 CE MET A 43 -10.980 1.625 6.760 1.00 0.00 C ATOM 0 H MET A 43 -9.668 -3.303 4.943 1.00 0.00 H new ATOM 0 HA MET A 43 -8.523 -1.172 3.480 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.949 -1.559 4.312 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.398 -0.933 5.853 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.505 1.081 4.386 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.670 0.492 3.217 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.463 2.460 7.268 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.085 0.723 7.363 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.922 1.848 6.621 1.00 0.00 H new ATOM 656 N LEU A 44 -7.231 -1.649 6.324 1.00 0.00 N ATOM 657 CA LEU A 44 -6.255 -1.179 7.302 1.00 0.00 C ATOM 658 C LEU A 44 -4.832 -1.456 6.827 1.00 0.00 C ATOM 659 O LEU A 44 -3.908 -0.700 7.128 1.00 0.00 O ATOM 660 CB LEU A 44 -6.495 -1.852 8.654 1.00 0.00 C ATOM 661 CG LEU A 44 -7.904 -1.715 9.232 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.113 -2.705 10.368 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.148 -0.292 9.711 1.00 0.00 C ATOM 0 H LEU A 44 -7.420 -2.650 6.365 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.377 -0.102 7.413 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.266 -2.913 8.555 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.787 -1.440 9.373 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.623 -1.940 8.444 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.121 -2.593 10.767 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.981 -3.720 9.995 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.387 -2.512 11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.156 -0.213 10.119 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.423 -0.039 10.484 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.041 0.397 8.873 1.00 0.00 H new ATOM 675 N HIS A 45 -4.664 -2.545 6.083 1.00 0.00 N ATOM 676 CA HIS A 45 -3.353 -2.920 5.564 1.00 0.00 C ATOM 677 C HIS A 45 -3.358 -2.938 4.038 1.00 0.00 C ATOM 678 O HIS A 45 -2.527 -3.598 3.413 1.00 0.00 O ATOM 679 CB HIS A 45 -2.943 -4.292 6.101 1.00 0.00 C ATOM 680 CG HIS A 45 -2.742 -4.319 7.584 1.00 0.00 C ATOM 681 ND1 HIS A 45 -2.004 -3.523 8.393 1.00 0.00 N flip ATOM 682 CD2 HIS A 45 -3.338 -5.251 8.408 1.00 0.00 C flip ATOM 683 CE1 HIS A 45 -2.167 -3.982 9.676 1.00 0.00 C flip ATOM 684 NE2 HIS A 45 -2.977 -5.025 9.658 1.00 0.00 N flip ATOM 0 H HIS A 45 -5.418 -3.182 5.826 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.630 -2.176 5.898 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.708 -5.021 5.833 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.020 -4.603 5.612 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.997 -6.042 8.082 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.708 -3.559 10.557 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.273 -5.564 10.471 1.00 0.00 H new ATOM 692 N ARG A 46 -4.299 -2.210 3.446 1.00 0.00 N ATOM 693 CA ARG A 46 -4.412 -2.144 1.994 1.00 0.00 C ATOM 694 C ARG A 46 -3.278 -1.315 1.397 1.00 0.00 C ATOM 695 O ARG A 46 -2.873 -1.530 0.254 1.00 0.00 O ATOM 696 CB ARG A 46 -5.761 -1.546 1.593 1.00 0.00 C ATOM 697 CG ARG A 46 -6.085 -0.243 2.305 1.00 0.00 C ATOM 698 CD ARG A 46 -6.964 0.657 1.449 1.00 0.00 C ATOM 699 NE ARG A 46 -6.735 2.072 1.729 1.00 0.00 N ATOM 700 CZ ARG A 46 -7.635 3.021 1.498 1.00 0.00 C ATOM 701 NH1 ARG A 46 -8.817 2.708 0.987 1.00 0.00 N ATOM 702 NH2 ARG A 46 -7.353 4.287 1.779 1.00 0.00 N ATOM 0 H ARG A 46 -4.994 -1.658 3.949 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.342 -3.159 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.767 -1.373 0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.547 -2.271 1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.590 -0.458 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.160 0.278 2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.768 0.460 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.012 0.417 1.628 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.835 2.346 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.038 1.736 0.770 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.506 3.439 0.811 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.444 4.532 2.173 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.045 5.015 1.601 1.00 0.00 H new ATOM 716 N LEU A 47 -2.771 -0.368 2.178 1.00 0.00 N ATOM 717 CA LEU A 47 -1.684 0.495 1.727 1.00 0.00 C ATOM 718 C LEU A 47 -0.389 -0.297 1.573 1.00 0.00 C ATOM 719 O LEU A 47 -0.193 -1.341 2.196 1.00 0.00 O ATOM 720 CB LEU A 47 -1.478 1.646 2.712 1.00 0.00 C ATOM 721 CG LEU A 47 -2.549 2.736 2.705 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.700 3.347 4.089 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.210 3.810 1.681 1.00 0.00 C ATOM 0 H LEU A 47 -3.095 -0.178 3.126 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.956 0.903 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.418 1.230 3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.515 2.110 2.501 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.500 2.281 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.467 4.121 4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.990 2.572 4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.752 3.786 4.398 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.983 4.578 1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.249 4.260 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.155 3.362 0.689 1.00 0.00 H new ATOM 735 N PRO A 48 0.518 0.211 0.725 1.00 0.00 N ATOM 736 CA PRO A 48 1.811 -0.431 0.472 1.00 0.00 C ATOM 737 C PRO A 48 2.745 -0.348 1.675 1.00 0.00 C ATOM 738 O PRO A 48 3.299 -1.356 2.111 1.00 0.00 O ATOM 739 CB PRO A 48 2.380 0.369 -0.702 1.00 0.00 C ATOM 740 CG PRO A 48 1.726 1.704 -0.604 1.00 0.00 C ATOM 741 CD PRO A 48 0.351 1.451 -0.051 1.00 0.00 C ATOM 0 HA PRO A 48 1.704 -1.496 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.465 0.454 -0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.157 -0.112 -1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.292 2.369 0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.672 2.185 -1.581 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.012 2.275 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.386 1.332 -0.845 1.00 0.00 H new ATOM 749 N GLU A 49 2.912 0.858 2.207 1.00 0.00 N ATOM 750 CA GLU A 49 3.780 1.071 3.360 1.00 0.00 C ATOM 751 C GLU A 49 3.336 0.211 4.540 1.00 0.00 C ATOM 752 O GLU A 49 4.144 -0.152 5.394 1.00 0.00 O ATOM 753 CB GLU A 49 3.778 2.547 3.762 1.00 0.00 C ATOM 754 CG GLU A 49 2.386 3.125 3.950 1.00 0.00 C ATOM 755 CD GLU A 49 1.844 3.765 2.687 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.595 3.847 1.693 1.00 0.00 O ATOM 757 OE2 GLU A 49 0.667 4.184 2.692 1.00 0.00 O ATOM 0 H GLU A 49 2.458 1.702 1.859 1.00 0.00 H new ATOM 0 HA GLU A 49 4.792 0.780 3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.339 2.663 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.301 3.123 2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.709 2.334 4.271 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.410 3.868 4.748 1.00 0.00 H new ATOM 764 N GLN A 50 2.047 -0.111 4.579 1.00 0.00 N ATOM 765 CA GLN A 50 1.496 -0.927 5.654 1.00 0.00 C ATOM 766 C GLN A 50 2.084 -2.334 5.626 1.00 0.00 C ATOM 767 O GLN A 50 2.404 -2.905 6.669 1.00 0.00 O ATOM 768 CB GLN A 50 -0.028 -0.996 5.541 1.00 0.00 C ATOM 769 CG GLN A 50 -0.749 0.015 6.417 1.00 0.00 C ATOM 770 CD GLN A 50 0.111 1.218 6.750 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.166 2.178 5.834 1.00 0.00 O flip ATOM 772 NE2 GLN A 50 0.720 1.284 7.818 1.00 0.00 N flip ATOM 0 H GLN A 50 1.365 0.181 3.879 1.00 0.00 H new ATOM 0 HA GLN A 50 1.762 -0.461 6.603 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.315 -0.834 4.502 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.359 -1.999 5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.654 0.349 5.910 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.063 -0.470 7.342 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.649 0.523 8.493 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.295 2.100 8.027 1.00 0.00 H new ATOM 781 N HIS A 51 2.224 -2.888 4.425 1.00 0.00 N ATOM 782 CA HIS A 51 2.774 -4.229 4.261 1.00 0.00 C ATOM 783 C HIS A 51 4.122 -4.179 3.548 1.00 0.00 C ATOM 784 O HIS A 51 4.455 -5.070 2.766 1.00 0.00 O ATOM 785 CB HIS A 51 1.801 -5.110 3.477 1.00 0.00 C ATOM 786 CG HIS A 51 1.520 -4.608 2.094 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.423 -3.834 1.783 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.203 -4.772 0.937 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.441 -3.545 0.494 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.512 -4.103 -0.042 1.00 0.00 N ATOM 0 H HIS A 51 1.964 -2.429 3.552 1.00 0.00 H new ATOM 0 HA HIS A 51 2.922 -4.658 5.252 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.208 -6.119 3.413 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.863 -5.180 4.027 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.292 -3.531 2.445 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.121 -5.326 0.808 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.294 -2.954 -0.032 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.782 -4.046 -1.024 1.00 0.00 H new ATOM 798 N ASP A 52 4.893 -3.133 3.823 1.00 0.00 N ATOM 799 CA ASP A 52 6.205 -2.968 3.208 1.00 0.00 C ATOM 800 C ASP A 52 6.206 -3.497 1.778 1.00 0.00 C ATOM 801 O ASP A 52 7.144 -4.172 1.354 1.00 0.00 O ATOM 802 CB ASP A 52 7.273 -3.689 4.032 1.00 0.00 C ATOM 803 CG ASP A 52 7.249 -3.284 5.493 1.00 0.00 C ATOM 804 OD1 ASP A 52 7.911 -2.284 5.842 1.00 0.00 O ATOM 805 OD2 ASP A 52 6.568 -3.966 6.286 1.00 0.00 O ATOM 0 H ASP A 52 4.632 -2.387 4.468 1.00 0.00 H new ATOM 0 HA ASP A 52 6.435 -1.903 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.122 -4.766 3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.257 -3.474 3.614 1.00 0.00 H new ATOM 810 N CYS A 53 5.147 -3.186 1.037 1.00 0.00 N ATOM 811 CA CYS A 53 5.023 -3.631 -0.346 1.00 0.00 C ATOM 812 C CYS A 53 6.387 -3.668 -1.029 1.00 0.00 C ATOM 813 O CYS A 53 7.241 -2.817 -0.783 1.00 0.00 O ATOM 814 CB CYS A 53 4.078 -2.708 -1.118 1.00 0.00 C ATOM 815 SG CYS A 53 3.610 -3.331 -2.764 1.00 0.00 S ATOM 0 H CYS A 53 4.362 -2.627 1.372 1.00 0.00 H new ATOM 0 HA CYS A 53 4.611 -4.640 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.174 -2.556 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.552 -1.733 -1.232 1.00 0.00 H new ATOM 0 HG CYS A 53 2.994 -4.469 -2.638 1.00 0.00 H new ATOM 820 N THR A 54 6.584 -4.662 -1.890 1.00 0.00 N ATOM 821 CA THR A 54 7.843 -4.812 -2.609 1.00 0.00 C ATOM 822 C THR A 54 7.810 -4.063 -3.937 1.00 0.00 C ATOM 823 O THR A 54 8.843 -3.609 -4.430 1.00 0.00 O ATOM 824 CB THR A 54 8.164 -6.294 -2.877 1.00 0.00 C ATOM 825 OG1 THR A 54 9.403 -6.407 -3.586 1.00 0.00 O ATOM 826 CG2 THR A 54 7.052 -6.952 -3.680 1.00 0.00 C ATOM 0 H THR A 54 5.887 -5.375 -2.106 1.00 0.00 H new ATOM 0 HA THR A 54 8.622 -4.388 -1.975 1.00 0.00 H new ATOM 0 HB THR A 54 8.248 -6.804 -1.917 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.600 -7.353 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.301 -7.998 -3.857 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.116 -6.891 -3.124 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.941 -6.439 -4.635 1.00 0.00 H new ATOM 834 N PHE A 55 6.618 -3.937 -4.510 1.00 0.00 N ATOM 835 CA PHE A 55 6.452 -3.243 -5.782 1.00 0.00 C ATOM 836 C PHE A 55 6.939 -1.800 -5.682 1.00 0.00 C ATOM 837 O PHE A 55 7.310 -1.332 -4.606 1.00 0.00 O ATOM 838 CB PHE A 55 4.984 -3.268 -6.213 1.00 0.00 C ATOM 839 CG PHE A 55 4.796 -3.236 -7.703 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.411 -4.177 -8.513 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.003 -2.265 -8.293 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.240 -4.148 -9.884 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.828 -2.232 -9.664 1.00 0.00 C ATOM 844 CZ PHE A 55 4.447 -3.176 -10.460 1.00 0.00 C ATOM 0 H PHE A 55 5.753 -4.306 -4.114 1.00 0.00 H new ATOM 0 HA PHE A 55 7.053 -3.760 -6.530 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.512 -4.166 -5.814 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.469 -2.415 -5.771 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.031 -4.941 -8.068 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.516 -1.525 -7.675 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.727 -4.886 -10.505 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.208 -1.469 -10.112 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.311 -3.154 -11.531 1.00 0.00 H new