USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 Single : A 17 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=0) USER MOD Single : A 19 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -4.48! C(o=-4.5!,f=-14!) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.536 X(o=-0.54,f=-0.22) USER MOD Single : A 42 THR OG1 : rot 9:sc= 0.0551 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 160:sc= -0.098 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc=0.000549 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.650 7.211 13.943 1.00 0.00 N ATOM 219 CA HIS A 17 -4.012 5.799 13.987 1.00 0.00 C ATOM 220 C HIS A 17 -5.520 5.630 14.147 1.00 0.00 C ATOM 221 O HIS A 17 -6.143 4.838 13.441 1.00 0.00 O ATOM 222 CB HIS A 17 -3.284 5.099 15.134 1.00 0.00 C ATOM 223 CG HIS A 17 -1.846 4.801 14.838 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.817 5.133 15.694 1.00 0.00 N ATOM 225 CD2 HIS A 17 -1.268 4.197 13.774 1.00 0.00 C ATOM 226 CE1 HIS A 17 0.331 4.748 15.168 1.00 0.00 C ATOM 227 NE2 HIS A 17 0.086 4.176 14.003 1.00 0.00 N ATOM 0 HA HIS A 17 -3.711 5.343 13.044 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.341 5.724 16.025 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -3.799 4.167 15.365 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.777 3.804 12.906 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.306 4.879 15.615 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.788 3.783 13.376 1.00 0.00 H new ATOM 236 N GLU A 18 -6.098 6.379 15.079 1.00 0.00 N ATOM 237 CA GLU A 18 -7.533 6.310 15.332 1.00 0.00 C ATOM 238 C GLU A 18 -8.303 6.076 14.037 1.00 0.00 C ATOM 239 O GLU A 18 -9.274 5.321 14.008 1.00 0.00 O ATOM 240 CB GLU A 18 -8.018 7.598 16.001 1.00 0.00 C ATOM 241 CG GLU A 18 -9.350 7.448 16.716 1.00 0.00 C ATOM 242 CD GLU A 18 -9.866 8.763 17.270 1.00 0.00 C ATOM 243 OE1 GLU A 18 -10.380 9.580 16.478 1.00 0.00 O ATOM 244 OE2 GLU A 18 -9.755 8.974 18.496 1.00 0.00 O ATOM 0 H GLU A 18 -5.596 7.040 15.671 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.718 5.470 16.001 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.266 7.931 16.717 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.107 8.379 15.246 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.085 7.036 16.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.242 6.732 17.531 1.00 0.00 H new ATOM 251 N GLN A 19 -7.863 6.730 12.967 1.00 0.00 N ATOM 252 CA GLN A 19 -8.513 6.594 11.668 1.00 0.00 C ATOM 253 C GLN A 19 -7.914 5.434 10.879 1.00 0.00 C ATOM 254 O GLN A 19 -8.639 4.622 10.303 1.00 0.00 O ATOM 255 CB GLN A 19 -8.378 7.892 10.869 1.00 0.00 C ATOM 256 CG GLN A 19 -9.059 9.082 11.523 1.00 0.00 C ATOM 257 CD GLN A 19 -8.540 10.409 11.006 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.897 10.745 9.772 1.00 0.00 O flip ATOM 259 NE2 GLN A 19 -7.826 11.126 11.708 1.00 0.00 N flip ATOM 0 H GLN A 19 -7.060 7.359 12.973 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.570 6.388 11.838 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.320 8.118 10.735 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.801 7.743 9.875 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.133 9.023 11.347 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.910 9.033 12.602 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.576 10.829 12.651 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.485 12.017 11.346 1.00 0.00 H new ATOM 268 N LEU A 20 -6.588 5.361 10.858 1.00 0.00 N ATOM 269 CA LEU A 20 -5.891 4.299 10.140 1.00 0.00 C ATOM 270 C LEU A 20 -6.400 2.927 10.568 1.00 0.00 C ATOM 271 O LEU A 20 -6.852 2.134 9.741 1.00 0.00 O ATOM 272 CB LEU A 20 -4.384 4.395 10.383 1.00 0.00 C ATOM 273 CG LEU A 20 -3.497 3.608 9.418 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.380 4.335 8.088 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.121 3.379 10.026 1.00 0.00 C ATOM 0 H LEU A 20 -5.973 6.024 11.330 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.090 4.424 9.076 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.095 5.445 10.336 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.177 4.052 11.397 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.959 2.637 9.238 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.745 3.760 7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.370 4.447 7.646 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.941 5.320 8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.503 2.817 9.326 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.651 4.340 10.235 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.222 2.815 10.953 1.00 0.00 H new ATOM 287 N SER A 21 -6.327 2.653 11.868 1.00 0.00 N ATOM 288 CA SER A 21 -6.779 1.376 12.407 1.00 0.00 C ATOM 289 C SER A 21 -7.991 0.859 11.636 1.00 0.00 C ATOM 290 O SER A 21 -8.078 -0.326 11.318 1.00 0.00 O ATOM 291 CB SER A 21 -7.126 1.518 13.890 1.00 0.00 C ATOM 292 OG SER A 21 -7.394 0.255 14.474 1.00 0.00 O ATOM 0 H SER A 21 -5.959 3.299 12.566 1.00 0.00 H new ATOM 0 HA SER A 21 -5.967 0.656 12.299 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.300 1.997 14.416 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.995 2.166 14.003 1.00 0.00 H new ATOM 0 HG SER A 21 -7.612 0.373 15.422 1.00 0.00 H new ATOM 298 N ALA A 22 -8.922 1.759 11.340 1.00 0.00 N ATOM 299 CA ALA A 22 -10.128 1.397 10.605 1.00 0.00 C ATOM 300 C ALA A 22 -9.798 0.996 9.171 1.00 0.00 C ATOM 301 O ALA A 22 -10.011 -0.149 8.771 1.00 0.00 O ATOM 302 CB ALA A 22 -11.121 2.550 10.618 1.00 0.00 C ATOM 0 H ALA A 22 -8.865 2.744 11.598 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.580 0.537 11.100 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.016 2.265 10.065 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.390 2.787 11.647 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.669 3.425 10.150 1.00 0.00 H new ATOM 308 N LEU A 23 -9.277 1.945 8.402 1.00 0.00 N ATOM 309 CA LEU A 23 -8.919 1.691 7.011 1.00 0.00 C ATOM 310 C LEU A 23 -8.166 0.372 6.875 1.00 0.00 C ATOM 311 O LEU A 23 -8.535 -0.487 6.074 1.00 0.00 O ATOM 312 CB LEU A 23 -8.063 2.837 6.467 1.00 0.00 C ATOM 313 CG LEU A 23 -8.796 4.151 6.197 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.803 5.268 5.911 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.768 3.992 5.037 1.00 0.00 C ATOM 0 H LEU A 23 -9.093 2.897 8.718 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.839 1.625 6.431 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.259 3.032 7.176 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.596 2.507 5.539 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.364 4.416 7.088 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.343 6.195 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.146 5.400 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.207 5.010 5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.281 4.937 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.220 3.702 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.501 3.222 5.279 1.00 0.00 H new ATOM 327 N LYS A 24 -7.109 0.216 7.665 1.00 0.00 N ATOM 328 CA LYS A 24 -6.305 -1.001 7.636 1.00 0.00 C ATOM 329 C LYS A 24 -7.192 -2.241 7.693 1.00 0.00 C ATOM 330 O LYS A 24 -6.911 -3.248 7.045 1.00 0.00 O ATOM 331 CB LYS A 24 -5.319 -1.013 8.807 1.00 0.00 C ATOM 332 CG LYS A 24 -3.988 -0.353 8.487 1.00 0.00 C ATOM 333 CD LYS A 24 -2.919 -0.736 9.497 1.00 0.00 C ATOM 334 CE LYS A 24 -1.523 -0.613 8.905 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.100 -1.865 8.217 1.00 0.00 N ATOM 0 H LYS A 24 -6.789 0.917 8.333 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.748 -1.016 6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.772 -0.505 9.658 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.140 -2.045 9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.667 -0.645 7.487 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.111 0.730 8.478 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.001 -0.096 10.375 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.084 -1.760 9.833 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.500 0.216 8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.812 -0.376 9.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.144 -1.741 7.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.097 -2.651 8.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.764 -2.078 7.445 1.00 0.00 H new ATOM 349 N GLY A 25 -8.266 -2.159 8.473 1.00 0.00 N ATOM 350 CA GLY A 25 -9.179 -3.280 8.599 1.00 0.00 C ATOM 351 C GLY A 25 -9.848 -3.633 7.286 1.00 0.00 C ATOM 352 O GLY A 25 -9.441 -4.576 6.607 1.00 0.00 O ATOM 0 H GLY A 25 -8.520 -1.336 9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.635 -4.148 8.971 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.942 -3.041 9.340 1.00 0.00 H new ATOM 356 N SER A 26 -10.879 -2.876 6.927 1.00 0.00 N ATOM 357 CA SER A 26 -11.611 -3.117 5.688 1.00 0.00 C ATOM 358 C SER A 26 -10.655 -3.477 4.554 1.00 0.00 C ATOM 359 O SER A 26 -10.907 -4.406 3.785 1.00 0.00 O ATOM 360 CB SER A 26 -12.430 -1.884 5.307 1.00 0.00 C ATOM 361 OG SER A 26 -13.468 -1.651 6.244 1.00 0.00 O ATOM 0 H SER A 26 -11.227 -2.090 7.476 1.00 0.00 H new ATOM 0 HA SER A 26 -12.287 -3.957 5.851 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.778 -1.012 5.257 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.857 -2.020 4.313 1.00 0.00 H new ATOM 0 HG SER A 26 -13.976 -0.856 5.979 1.00 0.00 H new ATOM 367 N PHE A 27 -9.556 -2.736 4.457 1.00 0.00 N ATOM 368 CA PHE A 27 -8.562 -2.975 3.417 1.00 0.00 C ATOM 369 C PHE A 27 -8.381 -4.470 3.171 1.00 0.00 C ATOM 370 O PHE A 27 -8.500 -4.943 2.042 1.00 0.00 O ATOM 371 CB PHE A 27 -7.224 -2.344 3.807 1.00 0.00 C ATOM 372 CG PHE A 27 -6.091 -2.732 2.901 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.052 -2.285 1.590 1.00 0.00 C ATOM 374 CD2 PHE A 27 -5.066 -3.544 3.358 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.011 -2.640 0.752 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.023 -3.902 2.525 1.00 0.00 C ATOM 377 CZ PHE A 27 -3.995 -3.449 1.221 1.00 0.00 C ATOM 0 H PHE A 27 -9.331 -1.965 5.086 1.00 0.00 H new ATOM 0 HA PHE A 27 -8.918 -2.514 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.328 -1.259 3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.978 -2.635 4.828 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.844 -1.652 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.082 -3.901 4.377 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.993 -2.285 -0.268 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.230 -4.536 2.894 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.180 -3.727 0.569 1.00 0.00 H new ATOM 387 N CYS A 28 -8.091 -5.208 4.239 1.00 0.00 N ATOM 388 CA CYS A 28 -7.890 -6.648 4.139 1.00 0.00 C ATOM 389 C CYS A 28 -9.227 -7.378 4.053 1.00 0.00 C ATOM 390 O CYS A 28 -9.480 -8.122 3.105 1.00 0.00 O ATOM 391 CB CYS A 28 -7.094 -7.158 5.342 1.00 0.00 C ATOM 392 SG CYS A 28 -5.414 -6.500 5.446 1.00 0.00 S ATOM 0 H CYS A 28 -7.990 -4.832 5.182 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.326 -6.849 3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.631 -6.901 6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.045 -8.246 5.297 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.822 -6.987 6.496 1.00 0.00 H new ATOM 398 N ARG A 29 -10.078 -7.163 5.050 1.00 0.00 N ATOM 399 CA ARG A 29 -11.387 -7.803 5.089 1.00 0.00 C ATOM 400 C ARG A 29 -11.959 -7.955 3.683 1.00 0.00 C ATOM 401 O ARG A 29 -12.279 -9.062 3.250 1.00 0.00 O ATOM 402 CB ARG A 29 -12.351 -6.989 5.957 1.00 0.00 C ATOM 403 CG ARG A 29 -12.323 -7.379 7.426 1.00 0.00 C ATOM 404 CD ARG A 29 -13.052 -8.692 7.668 1.00 0.00 C ATOM 405 NE ARG A 29 -14.498 -8.552 7.511 1.00 0.00 N ATOM 406 CZ ARG A 29 -15.263 -7.855 8.342 1.00 0.00 C ATOM 407 NH1 ARG A 29 -14.725 -7.237 9.384 1.00 0.00 N ATOM 408 NH2 ARG A 29 -16.571 -7.775 8.133 1.00 0.00 N ATOM 0 H ARG A 29 -9.884 -6.550 5.842 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.266 -8.795 5.524 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.104 -5.931 5.866 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.364 -7.114 5.576 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.289 -7.469 7.760 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.783 -6.591 8.022 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.683 -9.445 6.972 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.829 -9.050 8.673 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.944 -9.015 6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.720 -7.296 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.316 -6.702 10.021 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.990 -8.250 7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.158 -7.239 8.772 1.00 0.00 H new ATOM 422 N ASN A 30 -12.086 -6.838 2.976 1.00 0.00 N ATOM 423 CA ASN A 30 -12.620 -6.848 1.619 1.00 0.00 C ATOM 424 C ASN A 30 -11.546 -6.457 0.609 1.00 0.00 C ATOM 425 O ASN A 30 -10.541 -5.842 0.964 1.00 0.00 O ATOM 426 CB ASN A 30 -13.811 -5.892 1.510 1.00 0.00 C ATOM 427 CG ASN A 30 -13.384 -4.469 1.206 1.00 0.00 C ATOM 428 OD1 ASN A 30 -12.762 -4.202 0.178 1.00 0.00 O ATOM 429 ND2 ASN A 30 -13.716 -3.548 2.104 1.00 0.00 N ATOM 0 H ASN A 30 -11.826 -5.914 3.320 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.954 -7.861 1.394 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.484 -6.242 0.727 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.373 -5.908 2.444 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.455 -2.573 1.955 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.232 -3.816 2.942 1.00 0.00 H new ATOM 436 N GLN A 31 -11.767 -6.818 -0.651 1.00 0.00 N ATOM 437 CA GLN A 31 -10.817 -6.505 -1.713 1.00 0.00 C ATOM 438 C GLN A 31 -10.836 -5.015 -2.037 1.00 0.00 C ATOM 439 O GLN A 31 -9.787 -4.376 -2.128 1.00 0.00 O ATOM 440 CB GLN A 31 -11.139 -7.317 -2.969 1.00 0.00 C ATOM 441 CG GLN A 31 -11.042 -8.821 -2.763 1.00 0.00 C ATOM 442 CD GLN A 31 -9.644 -9.353 -3.001 1.00 0.00 C ATOM 443 OE1 GLN A 31 -8.728 -9.044 -2.089 1.00 0.00 O flip ATOM 444 NE2 GLN A 31 -9.387 -10.036 -3.993 1.00 0.00 N flip ATOM 0 H GLN A 31 -12.595 -7.327 -0.962 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.819 -6.770 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.146 -7.069 -3.304 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.457 -7.023 -3.766 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -11.352 -9.065 -1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -11.737 -9.322 -3.437 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.120 -10.250 -4.669 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.441 -10.388 -4.139 1.00 0.00 H new ATOM 453 N PHE A 32 -12.035 -4.468 -2.213 1.00 0.00 N ATOM 454 CA PHE A 32 -12.189 -3.053 -2.529 1.00 0.00 C ATOM 455 C PHE A 32 -13.489 -2.505 -1.948 1.00 0.00 C ATOM 456 O PHE A 32 -14.515 -3.186 -1.905 1.00 0.00 O ATOM 457 CB PHE A 32 -12.165 -2.842 -4.044 1.00 0.00 C ATOM 458 CG PHE A 32 -13.234 -3.604 -4.773 1.00 0.00 C ATOM 459 CD1 PHE A 32 -13.107 -4.967 -4.988 1.00 0.00 C ATOM 460 CD2 PHE A 32 -14.366 -2.959 -5.242 1.00 0.00 C ATOM 461 CE1 PHE A 32 -14.088 -5.672 -5.658 1.00 0.00 C ATOM 462 CE2 PHE A 32 -15.352 -3.658 -5.914 1.00 0.00 C ATOM 463 CZ PHE A 32 -15.213 -5.016 -6.122 1.00 0.00 C ATOM 0 H PHE A 32 -12.913 -4.983 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.355 -2.513 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.279 -1.779 -4.256 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.190 -3.141 -4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -12.230 -5.484 -4.627 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.480 -1.897 -5.081 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -13.976 -6.734 -5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -16.229 -3.143 -6.276 1.00 0.00 H new ATOM 0 HZ PHE A 32 -15.982 -5.565 -6.646 1.00 0.00 H new ATOM 473 N PRO A 33 -13.448 -1.245 -1.491 1.00 0.00 N ATOM 474 CA PRO A 33 -14.614 -0.577 -0.904 1.00 0.00 C ATOM 475 C PRO A 33 -15.687 -0.268 -1.942 1.00 0.00 C ATOM 476 O PRO A 33 -15.390 -0.082 -3.120 1.00 0.00 O ATOM 477 CB PRO A 33 -14.031 0.719 -0.335 1.00 0.00 C ATOM 478 CG PRO A 33 -12.813 0.977 -1.152 1.00 0.00 C ATOM 479 CD PRO A 33 -12.260 -0.375 -1.510 1.00 0.00 C ATOM 0 HA PRO A 33 -15.110 -1.200 -0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.742 1.541 -0.414 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.784 0.612 0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.058 1.548 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.083 1.561 -0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.783 -0.367 -2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.509 -0.705 -0.792 1.00 0.00 H new ATOM 487 N GLY A 34 -16.939 -0.216 -1.494 1.00 0.00 N ATOM 488 CA GLY A 34 -18.038 0.072 -2.398 1.00 0.00 C ATOM 489 C GLY A 34 -18.872 1.252 -1.939 1.00 0.00 C ATOM 490 O GLY A 34 -18.740 1.709 -0.804 1.00 0.00 O ATOM 0 H GLY A 34 -17.211 -0.368 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.642 0.276 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.675 -0.808 -2.483 1.00 0.00 H new ATOM 494 N GLN A 35 -19.733 1.744 -2.823 1.00 0.00 N ATOM 495 CA GLN A 35 -20.590 2.880 -2.503 1.00 0.00 C ATOM 496 C GLN A 35 -21.021 2.841 -1.040 1.00 0.00 C ATOM 497 O GLN A 35 -21.002 3.861 -0.350 1.00 0.00 O ATOM 498 CB GLN A 35 -21.822 2.888 -3.409 1.00 0.00 C ATOM 499 CG GLN A 35 -21.495 3.111 -4.878 1.00 0.00 C ATOM 500 CD GLN A 35 -22.627 3.783 -5.631 1.00 0.00 C ATOM 501 OE1 GLN A 35 -23.674 3.181 -5.865 1.00 0.00 O ATOM 502 NE2 GLN A 35 -22.420 5.037 -6.016 1.00 0.00 N ATOM 0 H GLN A 35 -19.856 1.375 -3.766 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.018 3.793 -2.671 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.348 1.939 -3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.504 3.670 -3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.597 3.723 -4.958 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.270 2.153 -5.346 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -21.536 5.497 -5.800 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -23.145 5.540 -6.528 1.00 0.00 H new ATOM 511 N SER A 36 -21.409 1.659 -0.574 1.00 0.00 N ATOM 512 CA SER A 36 -21.849 1.489 0.806 1.00 0.00 C ATOM 513 C SER A 36 -20.671 1.601 1.769 1.00 0.00 C ATOM 514 O SER A 36 -20.697 2.397 2.707 1.00 0.00 O ATOM 515 CB SER A 36 -22.537 0.133 0.980 1.00 0.00 C ATOM 516 OG SER A 36 -23.804 0.120 0.347 1.00 0.00 O ATOM 0 H SER A 36 -21.428 0.805 -1.131 1.00 0.00 H new ATOM 0 HA SER A 36 -22.560 2.282 1.035 1.00 0.00 H new ATOM 0 HB2 SER A 36 -21.909 -0.653 0.561 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.655 -0.085 2.041 1.00 0.00 H new ATOM 0 HG SER A 36 -24.223 -0.757 0.471 1.00 0.00 H new ATOM 522 N GLU A 37 -19.639 0.797 1.529 1.00 0.00 N ATOM 523 CA GLU A 37 -18.452 0.806 2.376 1.00 0.00 C ATOM 524 C GLU A 37 -17.954 2.231 2.600 1.00 0.00 C ATOM 525 O GLU A 37 -17.984 2.741 3.720 1.00 0.00 O ATOM 526 CB GLU A 37 -17.343 -0.041 1.747 1.00 0.00 C ATOM 527 CG GLU A 37 -16.396 -0.655 2.763 1.00 0.00 C ATOM 528 CD GLU A 37 -17.032 -1.790 3.542 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.463 -2.776 2.906 1.00 0.00 O ATOM 530 OE2 GLU A 37 -17.100 -1.694 4.785 1.00 0.00 O ATOM 0 H GLU A 37 -19.601 0.132 0.756 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.723 0.378 3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.796 -0.838 1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.770 0.579 1.058 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.508 -1.024 2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -16.065 0.117 3.458 1.00 0.00 H new ATOM 537 N VAL A 38 -17.495 2.866 1.528 1.00 0.00 N ATOM 538 CA VAL A 38 -16.990 4.233 1.605 1.00 0.00 C ATOM 539 C VAL A 38 -17.867 5.091 2.511 1.00 0.00 C ATOM 540 O VAL A 38 -17.400 5.622 3.519 1.00 0.00 O ATOM 541 CB VAL A 38 -16.918 4.885 0.212 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.424 6.320 0.318 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.024 4.071 -0.711 1.00 0.00 C ATOM 0 H VAL A 38 -17.462 2.457 0.594 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.985 4.176 2.023 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.921 4.903 -0.214 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.380 6.764 -0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.108 6.895 0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.430 6.330 0.764 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.984 4.546 -1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.019 4.019 -0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.427 3.063 -0.812 1.00 0.00 H new ATOM 553 N GLU A 39 -19.138 5.221 2.146 1.00 0.00 N ATOM 554 CA GLU A 39 -20.078 6.016 2.926 1.00 0.00 C ATOM 555 C GLU A 39 -19.807 5.869 4.420 1.00 0.00 C ATOM 556 O GLU A 39 -19.813 6.850 5.164 1.00 0.00 O ATOM 557 CB GLU A 39 -21.517 5.596 2.614 1.00 0.00 C ATOM 558 CG GLU A 39 -22.111 6.308 1.411 1.00 0.00 C ATOM 559 CD GLU A 39 -22.709 7.655 1.766 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.308 7.768 2.857 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.579 8.595 0.955 1.00 0.00 O ATOM 0 H GLU A 39 -19.540 4.786 1.316 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.944 7.062 2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.543 4.521 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -22.141 5.792 3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.336 6.446 0.657 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.882 5.679 0.965 1.00 0.00 H new ATOM 568 N HIS A 40 -19.569 4.635 4.854 1.00 0.00 N ATOM 569 CA HIS A 40 -19.294 4.358 6.259 1.00 0.00 C ATOM 570 C HIS A 40 -17.951 4.948 6.677 1.00 0.00 C ATOM 571 O HIS A 40 -17.856 5.652 7.684 1.00 0.00 O ATOM 572 CB HIS A 40 -19.303 2.851 6.515 1.00 0.00 C ATOM 573 CG HIS A 40 -18.778 2.468 7.865 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.118 3.137 9.022 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.933 1.481 8.238 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.505 2.577 10.049 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.779 1.569 9.600 1.00 0.00 N ATOM 0 H HIS A 40 -19.561 3.811 4.253 1.00 0.00 H new ATOM 0 HA HIS A 40 -20.078 4.825 6.855 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.323 2.480 6.412 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.705 2.357 5.749 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.466 0.758 7.586 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.584 2.890 11.080 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.198 0.956 10.172 1.00 0.00 H new ATOM 586 N LEU A 41 -16.914 4.658 5.898 1.00 0.00 N ATOM 587 CA LEU A 41 -15.575 5.159 6.187 1.00 0.00 C ATOM 588 C LEU A 41 -15.567 6.683 6.256 1.00 0.00 C ATOM 589 O LEU A 41 -15.138 7.268 7.251 1.00 0.00 O ATOM 590 CB LEU A 41 -14.588 4.681 5.121 1.00 0.00 C ATOM 591 CG LEU A 41 -14.332 3.174 5.072 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.801 2.768 3.705 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.361 2.762 6.167 1.00 0.00 C ATOM 0 H LEU A 41 -16.975 4.078 5.061 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.270 4.767 7.157 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.955 4.999 4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.636 5.186 5.283 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.277 2.658 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.624 1.693 3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.532 3.028 2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.866 3.292 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.191 1.687 6.117 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.415 3.286 6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.780 3.018 7.140 1.00 0.00 H new ATOM 605 N THR A 42 -16.048 7.321 5.193 1.00 0.00 N ATOM 606 CA THR A 42 -16.098 8.777 5.133 1.00 0.00 C ATOM 607 C THR A 42 -16.494 9.370 6.480 1.00 0.00 C ATOM 608 O THR A 42 -16.040 10.452 6.852 1.00 0.00 O ATOM 609 CB THR A 42 -17.090 9.261 4.060 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.314 8.521 4.155 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.502 9.100 2.666 1.00 0.00 C ATOM 0 H THR A 42 -16.408 6.852 4.362 1.00 0.00 H new ATOM 0 HA THR A 42 -15.096 9.117 4.871 1.00 0.00 H new ATOM 0 HB THR A 42 -17.290 10.319 4.233 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.301 7.970 4.965 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.221 9.449 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.587 9.687 2.587 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.276 8.049 2.486 1.00 0.00 H new ATOM 619 N LYS A 43 -17.341 8.653 7.211 1.00 0.00 N ATOM 620 CA LYS A 43 -17.799 9.106 8.518 1.00 0.00 C ATOM 621 C LYS A 43 -16.810 8.706 9.609 1.00 0.00 C ATOM 622 O LYS A 43 -16.550 9.471 10.537 1.00 0.00 O ATOM 623 CB LYS A 43 -19.180 8.526 8.829 1.00 0.00 C ATOM 624 CG LYS A 43 -20.257 8.961 7.849 1.00 0.00 C ATOM 625 CD LYS A 43 -21.624 8.436 8.254 1.00 0.00 C ATOM 626 CE LYS A 43 -21.765 6.953 7.945 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.192 6.546 7.821 1.00 0.00 N ATOM 0 H LYS A 43 -17.724 7.754 6.919 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.867 10.194 8.494 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.117 7.438 8.827 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.473 8.826 9.835 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.285 10.049 7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.009 8.601 6.851 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.778 8.603 9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -22.399 8.994 7.729 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.240 6.724 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.288 6.371 8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.246 5.529 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.688 6.741 8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.641 7.083 7.052 1.00 0.00 H new ATOM 641 N VAL A 44 -16.263 7.500 9.490 1.00 0.00 N ATOM 642 CA VAL A 44 -15.300 6.998 10.465 1.00 0.00 C ATOM 643 C VAL A 44 -14.050 7.868 10.501 1.00 0.00 C ATOM 644 O VAL A 44 -13.597 8.281 11.569 1.00 0.00 O ATOM 645 CB VAL A 44 -14.893 5.545 10.154 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.098 4.956 11.308 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.123 4.700 9.855 1.00 0.00 C ATOM 0 H VAL A 44 -16.470 6.853 8.729 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.789 7.030 11.439 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.257 5.545 9.269 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.819 3.929 11.071 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.198 5.549 11.470 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.707 4.967 12.212 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.817 3.677 9.637 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.786 4.704 10.720 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.647 5.113 8.993 1.00 0.00 H new ATOM 657 N THR A 45 -13.494 8.146 9.325 1.00 0.00 N ATOM 658 CA THR A 45 -12.295 8.967 9.221 1.00 0.00 C ATOM 659 C THR A 45 -12.648 10.447 9.128 1.00 0.00 C ATOM 660 O THR A 45 -12.014 11.288 9.765 1.00 0.00 O ATOM 661 CB THR A 45 -11.450 8.575 7.994 1.00 0.00 C ATOM 662 OG1 THR A 45 -12.073 9.055 6.797 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.281 7.066 7.915 1.00 0.00 C ATOM 0 H THR A 45 -13.856 7.814 8.431 1.00 0.00 H new ATOM 0 HA THR A 45 -11.713 8.791 10.125 1.00 0.00 H new ATOM 0 HB THR A 45 -10.465 9.030 8.097 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.410 9.096 6.077 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.681 6.812 7.041 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.781 6.708 8.815 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.260 6.594 7.832 1.00 0.00 H new ATOM 671 N GLY A 46 -13.666 10.759 8.331 1.00 0.00 N ATOM 672 CA GLY A 46 -14.086 12.139 8.171 1.00 0.00 C ATOM 673 C GLY A 46 -13.358 12.840 7.041 1.00 0.00 C ATOM 674 O GLY A 46 -13.258 14.067 7.023 1.00 0.00 O ATOM 0 H GLY A 46 -14.207 10.081 7.794 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.159 12.169 7.982 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.911 12.679 9.102 1.00 0.00 H new ATOM 678 N LEU A 47 -12.847 12.058 6.095 1.00 0.00 N ATOM 679 CA LEU A 47 -12.122 12.611 4.956 1.00 0.00 C ATOM 680 C LEU A 47 -12.977 12.567 3.694 1.00 0.00 C ATOM 681 O LEU A 47 -13.948 11.815 3.615 1.00 0.00 O ATOM 682 CB LEU A 47 -10.820 11.839 4.732 1.00 0.00 C ATOM 683 CG LEU A 47 -9.796 11.909 5.864 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.789 10.774 5.743 1.00 0.00 C ATOM 685 CD2 LEU A 47 -9.087 13.255 5.860 1.00 0.00 C ATOM 0 H LEU A 47 -12.921 11.041 6.094 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.886 13.652 5.177 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.067 10.792 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.352 12.213 3.821 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.323 11.802 6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.067 10.839 6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.310 9.818 5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.267 10.851 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.362 13.287 6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.572 13.392 4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.818 14.052 5.995 1.00 0.00 H new ATOM 697 N SER A 48 -12.607 13.377 2.706 1.00 0.00 N ATOM 698 CA SER A 48 -13.341 13.432 1.447 1.00 0.00 C ATOM 699 C SER A 48 -13.488 12.039 0.843 1.00 0.00 C ATOM 700 O SER A 48 -12.539 11.253 0.824 1.00 0.00 O ATOM 701 CB SER A 48 -12.630 14.357 0.458 1.00 0.00 C ATOM 702 OG SER A 48 -12.580 15.685 0.948 1.00 0.00 O ATOM 0 H SER A 48 -11.804 14.004 2.754 1.00 0.00 H new ATOM 0 HA SER A 48 -14.336 13.827 1.652 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.618 13.994 0.279 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.150 14.339 -0.500 1.00 0.00 H new ATOM 0 HG SER A 48 -12.119 16.256 0.299 1.00 0.00 H new ATOM 708 N THR A 49 -14.685 11.738 0.349 1.00 0.00 N ATOM 709 CA THR A 49 -14.958 10.439 -0.255 1.00 0.00 C ATOM 710 C THR A 49 -13.790 9.978 -1.119 1.00 0.00 C ATOM 711 O THR A 49 -13.418 8.804 -1.101 1.00 0.00 O ATOM 712 CB THR A 49 -16.234 10.479 -1.117 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.311 11.055 -0.371 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.620 9.081 -1.576 1.00 0.00 C ATOM 0 H THR A 49 -15.481 12.376 0.355 1.00 0.00 H new ATOM 0 HA THR A 49 -15.102 9.733 0.563 1.00 0.00 H new ATOM 0 HB THR A 49 -16.033 11.091 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 49 -18.118 11.078 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.524 9.134 -2.183 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.810 8.656 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.804 8.450 -0.706 1.00 0.00 H new ATOM 722 N ARG A 50 -13.213 10.908 -1.873 1.00 0.00 N ATOM 723 CA ARG A 50 -12.086 10.596 -2.743 1.00 0.00 C ATOM 724 C ARG A 50 -10.825 10.331 -1.926 1.00 0.00 C ATOM 725 O ARG A 50 -10.065 9.409 -2.221 1.00 0.00 O ATOM 726 CB ARG A 50 -11.839 11.744 -3.724 1.00 0.00 C ATOM 727 CG ARG A 50 -10.592 11.561 -4.573 1.00 0.00 C ATOM 728 CD ARG A 50 -10.148 12.873 -5.201 1.00 0.00 C ATOM 729 NE ARG A 50 -9.443 12.665 -6.463 1.00 0.00 N ATOM 730 CZ ARG A 50 -9.325 13.598 -7.401 1.00 0.00 C ATOM 731 NH1 ARG A 50 -9.861 14.797 -7.220 1.00 0.00 N ATOM 732 NH2 ARG A 50 -8.668 13.333 -8.523 1.00 0.00 N ATOM 0 H ARG A 50 -13.508 11.884 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.331 9.694 -3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.704 11.843 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.755 12.676 -3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.787 11.160 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.788 10.829 -5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.019 13.506 -5.372 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.498 13.406 -4.506 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.018 11.754 -6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.366 15.005 -6.358 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.769 15.511 -7.942 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.253 12.412 -8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.578 14.050 -9.243 1.00 0.00 H new ATOM 746 N GLU A 51 -10.610 11.146 -0.897 1.00 0.00 N ATOM 747 CA GLU A 51 -9.441 10.999 -0.039 1.00 0.00 C ATOM 748 C GLU A 51 -9.396 9.607 0.587 1.00 0.00 C ATOM 749 O GLU A 51 -8.328 9.007 0.718 1.00 0.00 O ATOM 750 CB GLU A 51 -9.450 12.064 1.059 1.00 0.00 C ATOM 751 CG GLU A 51 -8.832 13.384 0.632 1.00 0.00 C ATOM 752 CD GLU A 51 -7.450 13.214 0.031 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.478 13.088 0.804 1.00 0.00 O ATOM 754 OE2 GLU A 51 -7.341 13.209 -1.213 1.00 0.00 O ATOM 0 H GLU A 51 -11.230 11.914 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.551 11.130 -0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.478 12.239 1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.911 11.684 1.927 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.484 13.867 -0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.770 14.048 1.494 1.00 0.00 H new ATOM 761 N VAL A 52 -10.562 9.101 0.973 1.00 0.00 N ATOM 762 CA VAL A 52 -10.658 7.781 1.584 1.00 0.00 C ATOM 763 C VAL A 52 -10.310 6.685 0.583 1.00 0.00 C ATOM 764 O VAL A 52 -9.588 5.741 0.907 1.00 0.00 O ATOM 765 CB VAL A 52 -12.070 7.521 2.142 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.153 6.135 2.762 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.447 8.591 3.155 1.00 0.00 C ATOM 0 H VAL A 52 -11.454 9.585 0.873 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.941 7.760 2.405 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.782 7.566 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.158 5.970 3.151 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.929 5.384 2.005 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.432 6.057 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.447 8.392 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.733 8.580 3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.431 9.569 2.674 1.00 0.00 H new ATOM 777 N ARG A 53 -10.826 6.817 -0.634 1.00 0.00 N ATOM 778 CA ARG A 53 -10.570 5.838 -1.683 1.00 0.00 C ATOM 779 C ARG A 53 -9.129 5.931 -2.174 1.00 0.00 C ATOM 780 O ARG A 53 -8.549 4.942 -2.625 1.00 0.00 O ATOM 781 CB ARG A 53 -11.533 6.048 -2.853 1.00 0.00 C ATOM 782 CG ARG A 53 -12.950 5.578 -2.568 1.00 0.00 C ATOM 783 CD ARG A 53 -13.772 5.483 -3.844 1.00 0.00 C ATOM 784 NE ARG A 53 -14.456 6.736 -4.150 1.00 0.00 N ATOM 785 CZ ARG A 53 -13.890 7.741 -4.808 1.00 0.00 C ATOM 786 NH1 ARG A 53 -12.637 7.639 -5.229 1.00 0.00 N ATOM 787 NH2 ARG A 53 -14.578 8.850 -5.049 1.00 0.00 N ATOM 0 H ARG A 53 -11.424 7.593 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.730 4.845 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.555 7.107 -3.108 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.152 5.518 -3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.920 4.604 -2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.431 6.268 -1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.121 5.213 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.507 4.684 -3.743 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.422 6.845 -3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.106 6.787 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.204 8.412 -5.734 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.543 8.931 -4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.142 9.621 -5.555 1.00 0.00 H new ATOM 801 N LYS A 54 -8.554 7.125 -2.083 1.00 0.00 N ATOM 802 CA LYS A 54 -7.180 7.349 -2.516 1.00 0.00 C ATOM 803 C LYS A 54 -6.197 6.616 -1.608 1.00 0.00 C ATOM 804 O LYS A 54 -5.206 6.055 -2.076 1.00 0.00 O ATOM 805 CB LYS A 54 -6.863 8.846 -2.525 1.00 0.00 C ATOM 806 CG LYS A 54 -5.765 9.230 -3.500 1.00 0.00 C ATOM 807 CD LYS A 54 -5.426 10.708 -3.407 1.00 0.00 C ATOM 808 CE LYS A 54 -4.062 11.007 -4.010 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.798 12.471 -4.085 1.00 0.00 N ATOM 0 H LYS A 54 -9.019 7.954 -1.713 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.076 6.956 -3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.769 9.399 -2.775 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.569 9.152 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.873 8.638 -3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.080 8.992 -4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.189 11.290 -3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.440 11.020 -2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.287 10.528 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.004 10.576 -5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.859 12.634 -4.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.523 12.925 -4.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.828 12.879 -3.129 1.00 0.00 H new ATOM 823 N TRP A 55 -6.479 6.624 -0.311 1.00 0.00 N ATOM 824 CA TRP A 55 -5.619 5.958 0.662 1.00 0.00 C ATOM 825 C TRP A 55 -5.395 4.499 0.282 1.00 0.00 C ATOM 826 O TRP A 55 -4.257 4.050 0.146 1.00 0.00 O ATOM 827 CB TRP A 55 -6.234 6.045 2.059 1.00 0.00 C ATOM 828 CG TRP A 55 -5.459 5.291 3.097 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.451 5.776 3.881 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.627 3.917 3.463 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.983 4.786 4.711 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.689 3.636 4.474 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.482 2.897 3.035 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.582 2.379 5.063 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.374 1.650 3.619 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.431 1.399 4.624 1.00 0.00 C ATOM 0 H TRP A 55 -7.296 7.084 0.092 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.654 6.465 0.665 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.300 7.092 2.355 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.253 5.659 2.024 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.077 6.789 3.853 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.232 4.890 5.393 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.213 3.081 2.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.856 2.184 5.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.028 0.854 3.295 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.373 0.413 5.061 1.00 0.00 H new ATOM 847 N PHE A 56 -6.488 3.762 0.112 1.00 0.00 N ATOM 848 CA PHE A 56 -6.410 2.352 -0.253 1.00 0.00 C ATOM 849 C PHE A 56 -5.306 2.115 -1.280 1.00 0.00 C ATOM 850 O PHE A 56 -4.565 1.137 -1.195 1.00 0.00 O ATOM 851 CB PHE A 56 -7.752 1.873 -0.811 1.00 0.00 C ATOM 852 CG PHE A 56 -8.725 1.449 0.252 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.314 2.385 1.085 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.050 0.111 0.418 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.210 1.998 2.063 1.00 0.00 C ATOM 856 CE2 PHE A 56 -9.946 -0.282 1.394 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.526 0.662 2.218 1.00 0.00 C ATOM 0 H PHE A 56 -7.438 4.118 0.221 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.173 1.783 0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.197 2.673 -1.402 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.578 1.036 -1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.070 3.431 0.969 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.598 -0.632 -0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.663 2.739 2.705 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.192 -1.327 1.512 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.225 0.357 2.982 1.00 0.00 H new ATOM 867 N SER A 57 -5.205 3.019 -2.249 1.00 0.00 N ATOM 868 CA SER A 57 -4.196 2.907 -3.296 1.00 0.00 C ATOM 869 C SER A 57 -2.793 2.889 -2.696 1.00 0.00 C ATOM 870 O SER A 57 -1.956 2.068 -3.073 1.00 0.00 O ATOM 871 CB SER A 57 -4.325 4.067 -4.284 1.00 0.00 C ATOM 872 OG SER A 57 -5.587 4.050 -4.928 1.00 0.00 O ATOM 0 H SER A 57 -5.809 3.837 -2.331 1.00 0.00 H new ATOM 0 HA SER A 57 -4.359 1.969 -3.826 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.194 5.013 -3.758 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.532 4.004 -5.029 1.00 0.00 H new ATOM 0 HG SER A 57 -5.645 4.802 -5.553 1.00 0.00 H new ATOM 878 N ASP A 58 -2.543 3.800 -1.763 1.00 0.00 N ATOM 879 CA ASP A 58 -1.242 3.889 -1.110 1.00 0.00 C ATOM 880 C ASP A 58 -0.828 2.537 -0.535 1.00 0.00 C ATOM 881 O ASP A 58 0.158 1.942 -0.971 1.00 0.00 O ATOM 882 CB ASP A 58 -1.276 4.940 0.001 1.00 0.00 C ATOM 883 CG ASP A 58 -0.072 4.853 0.917 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.986 5.417 0.564 1.00 0.00 O ATOM 885 OD2 ASP A 58 -0.186 4.222 1.988 1.00 0.00 O ATOM 0 H ASP A 58 -3.224 4.488 -1.441 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.507 4.186 -1.859 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.319 5.934 -0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.186 4.814 0.588 1.00 0.00 H new ATOM 890 N ARG A 59 -1.588 2.059 0.444 1.00 0.00 N ATOM 891 CA ARG A 59 -1.299 0.779 1.080 1.00 0.00 C ATOM 892 C ARG A 59 -1.104 -0.315 0.034 1.00 0.00 C ATOM 893 O ARG A 59 -0.104 -1.031 0.050 1.00 0.00 O ATOM 894 CB ARG A 59 -2.431 0.392 2.033 1.00 0.00 C ATOM 895 CG ARG A 59 -2.241 0.914 3.448 1.00 0.00 C ATOM 896 CD ARG A 59 -1.122 0.177 4.168 1.00 0.00 C ATOM 897 NE ARG A 59 -1.482 -1.207 4.468 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.637 -2.091 4.986 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.611 -1.737 5.262 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.040 -3.331 5.231 1.00 0.00 N ATOM 0 H ARG A 59 -2.409 2.538 0.814 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.375 0.884 1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.373 0.772 1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.513 -0.694 2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.015 1.980 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.170 0.802 4.006 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.223 0.192 3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.882 0.698 5.095 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.435 -1.511 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.924 -0.784 5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.258 -2.418 5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.000 -3.606 5.021 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.390 -4.009 5.629 1.00 0.00 H new ATOM 914 N ARG A 60 -2.068 -0.438 -0.873 1.00 0.00 N ATOM 915 CA ARG A 60 -2.002 -1.446 -1.925 1.00 0.00 C ATOM 916 C ARG A 60 -0.582 -1.576 -2.465 1.00 0.00 C ATOM 917 O ARG A 60 -0.069 -2.683 -2.632 1.00 0.00 O ATOM 918 CB ARG A 60 -2.962 -1.090 -3.062 1.00 0.00 C ATOM 919 CG ARG A 60 -4.418 -1.391 -2.747 1.00 0.00 C ATOM 920 CD ARG A 60 -4.689 -2.888 -2.749 1.00 0.00 C ATOM 921 NE ARG A 60 -4.928 -3.399 -4.097 1.00 0.00 N ATOM 922 CZ ARG A 60 -6.063 -3.216 -4.762 1.00 0.00 C ATOM 923 NH1 ARG A 60 -7.058 -2.537 -4.208 1.00 0.00 N ATOM 924 NH2 ARG A 60 -6.204 -3.712 -5.984 1.00 0.00 N ATOM 0 H ARG A 60 -2.903 0.147 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 60 -2.297 -2.403 -1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.861 -0.030 -3.293 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.672 -1.640 -3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.675 -0.975 -1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.059 -0.903 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.840 -3.411 -2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.555 -3.101 -2.122 1.00 0.00 H new ATOM 0 HE ARG A 60 -4.182 -3.925 -4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.953 -2.154 -3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -7.928 -2.398 -4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -5.440 -4.234 -6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.076 -3.571 -6.494 1.00 0.00 H new ATOM 938 N TYR A 61 0.049 -0.439 -2.739 1.00 0.00 N ATOM 939 CA TYR A 61 1.409 -0.425 -3.264 1.00 0.00 C ATOM 940 C TYR A 61 2.345 -1.235 -2.372 1.00 0.00 C ATOM 941 O TYR A 61 3.032 -2.145 -2.837 1.00 0.00 O ATOM 942 CB TYR A 61 1.916 1.012 -3.385 1.00 0.00 C ATOM 943 CG TYR A 61 3.300 1.116 -3.986 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.478 1.192 -5.361 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.430 1.141 -3.177 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.741 1.287 -5.915 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.696 1.237 -3.721 1.00 0.00 C ATOM 948 CZ TYR A 61 5.846 1.309 -5.090 1.00 0.00 C ATOM 949 OH TYR A 61 7.106 1.405 -5.636 1.00 0.00 O ATOM 0 H TYR A 61 -0.361 0.486 -2.606 1.00 0.00 H new ATOM 0 HA TYR A 61 1.395 -0.882 -4.254 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.219 1.584 -3.997 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.923 1.471 -2.396 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.614 1.177 -6.009 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.316 1.084 -2.105 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.862 1.344 -6.987 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.563 1.256 -3.078 1.00 0.00 H new ATOM 0 HH TYR A 61 7.774 1.409 -4.919 1.00 0.00 H new