USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 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= -0.0632 X(o=-0.063,f=-0.014) USER MOD Single : A 19 GLN : amide:sc= -1.4 K(o=-1.4,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -132:sc= -0.528 (180deg=-1.35) USER MOD Single : A 26 SER OG : rot 180:sc= -0.295 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.32 K(o=-2.3,f=-7!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -2.42 K(o=-2.4,f=-1.8!) USER MOD Single : A 42 THR OG1 : rot 7:sc= 0.214 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 0.031 (180deg=0.00783) USER MOD Single : A 45 THR OG1 : rot -160:sc= 0.153 USER MOD Single : A 48 SER OG : rot 180:sc= -0.101 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0119 USER MOD Single : A 54 LYS NZ :NH3+ 136:sc= -0.301! (180deg=-1.23!) 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 -3.313 7.146 13.609 1.00 0.00 N ATOM 219 CA HIS A 17 -3.517 5.708 13.478 1.00 0.00 C ATOM 220 C HIS A 17 -5.002 5.363 13.542 1.00 0.00 C ATOM 221 O HIS A 17 -5.513 4.623 12.701 1.00 0.00 O ATOM 222 CB HIS A 17 -2.761 4.962 14.578 1.00 0.00 C ATOM 223 CG HIS A 17 -1.275 5.141 14.510 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.412 4.129 14.150 1.00 0.00 N ATOM 225 CD2 HIS A 17 -0.502 6.224 14.756 1.00 0.00 C ATOM 226 CE1 HIS A 17 0.830 4.580 14.180 1.00 0.00 C ATOM 227 NE2 HIS A 17 0.802 5.849 14.545 1.00 0.00 N ATOM 0 HA HIS A 17 -3.130 5.398 12.507 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.116 5.306 15.549 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.994 3.899 14.511 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.846 7.201 15.061 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.716 4.009 13.946 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.617 6.453 14.653 1.00 0.00 H new ATOM 236 N GLU A 18 -5.689 5.903 14.544 1.00 0.00 N ATOM 237 CA GLU A 18 -7.114 5.649 14.717 1.00 0.00 C ATOM 238 C GLU A 18 -7.816 5.544 13.366 1.00 0.00 C ATOM 239 O GLU A 18 -8.719 4.727 13.187 1.00 0.00 O ATOM 240 CB GLU A 18 -7.755 6.761 15.550 1.00 0.00 C ATOM 241 CG GLU A 18 -7.253 6.813 16.984 1.00 0.00 C ATOM 242 CD GLU A 18 -7.584 8.124 17.671 1.00 0.00 C ATOM 243 OE1 GLU A 18 -8.780 8.375 17.926 1.00 0.00 O ATOM 244 OE2 GLU A 18 -6.646 8.898 17.953 1.00 0.00 O ATOM 0 H GLU A 18 -5.282 6.519 15.248 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.226 4.700 15.241 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.561 7.721 15.071 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.836 6.621 15.557 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.692 5.990 17.549 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.173 6.665 16.993 1.00 0.00 H new ATOM 251 N GLN A 19 -7.393 6.375 12.420 1.00 0.00 N ATOM 252 CA GLN A 19 -7.981 6.375 11.085 1.00 0.00 C ATOM 253 C GLN A 19 -7.393 5.258 10.230 1.00 0.00 C ATOM 254 O GLN A 19 -8.111 4.585 9.490 1.00 0.00 O ATOM 255 CB GLN A 19 -7.754 7.727 10.406 1.00 0.00 C ATOM 256 CG GLN A 19 -8.520 8.869 11.053 1.00 0.00 C ATOM 257 CD GLN A 19 -8.004 10.231 10.631 1.00 0.00 C ATOM 258 OE1 GLN A 19 -6.890 10.622 10.979 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.814 10.963 9.874 1.00 0.00 N ATOM 0 H GLN A 19 -6.646 7.057 12.552 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.052 6.202 11.187 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.689 7.959 10.424 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.046 7.652 9.359 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.575 8.788 10.792 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.452 8.779 12.137 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.730 10.601 9.608 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.520 11.887 9.558 1.00 0.00 H new ATOM 268 N LEU A 20 -6.083 5.066 10.337 1.00 0.00 N ATOM 269 CA LEU A 20 -5.396 4.031 9.573 1.00 0.00 C ATOM 270 C LEU A 20 -6.009 2.660 9.841 1.00 0.00 C ATOM 271 O LEU A 20 -6.561 2.028 8.941 1.00 0.00 O ATOM 272 CB LEU A 20 -3.907 4.012 9.923 1.00 0.00 C ATOM 273 CG LEU A 20 -3.015 4.952 9.110 1.00 0.00 C ATOM 274 CD1 LEU A 20 -1.638 5.063 9.745 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.904 4.470 7.671 1.00 0.00 C ATOM 0 H LEU A 20 -5.475 5.614 10.946 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.511 4.261 8.514 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.799 4.263 10.978 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.538 2.994 9.798 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.471 5.942 9.106 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.017 5.736 9.153 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.735 5.455 10.757 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.173 4.078 9.781 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.266 5.151 7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.471 3.470 7.655 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.895 4.444 7.219 1.00 0.00 H new ATOM 287 N SER A 21 -5.911 2.206 11.087 1.00 0.00 N ATOM 288 CA SER A 21 -6.455 0.910 11.474 1.00 0.00 C ATOM 289 C SER A 21 -7.859 0.719 10.908 1.00 0.00 C ATOM 290 O SER A 21 -8.180 -0.334 10.358 1.00 0.00 O ATOM 291 CB SER A 21 -6.485 0.781 12.999 1.00 0.00 C ATOM 292 OG SER A 21 -6.574 -0.577 13.394 1.00 0.00 O ATOM 0 H SER A 21 -5.460 2.717 11.846 1.00 0.00 H new ATOM 0 HA SER A 21 -5.808 0.135 11.063 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.586 1.228 13.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.335 1.335 13.397 1.00 0.00 H new ATOM 0 HG SER A 21 -6.590 -0.633 14.372 1.00 0.00 H new ATOM 298 N ALA A 22 -8.691 1.746 11.047 1.00 0.00 N ATOM 299 CA ALA A 22 -10.060 1.692 10.549 1.00 0.00 C ATOM 300 C ALA A 22 -10.101 1.176 9.114 1.00 0.00 C ATOM 301 O ALA A 22 -10.833 0.235 8.803 1.00 0.00 O ATOM 302 CB ALA A 22 -10.707 3.067 10.637 1.00 0.00 C ATOM 0 H ALA A 22 -8.441 2.625 11.500 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.622 0.997 11.173 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.729 3.013 10.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.719 3.398 11.675 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.137 3.776 10.037 1.00 0.00 H new ATOM 308 N LEU A 23 -9.314 1.797 8.244 1.00 0.00 N ATOM 309 CA LEU A 23 -9.261 1.401 6.841 1.00 0.00 C ATOM 310 C LEU A 23 -8.599 0.036 6.685 1.00 0.00 C ATOM 311 O LEU A 23 -9.006 -0.773 5.850 1.00 0.00 O ATOM 312 CB LEU A 23 -8.500 2.447 6.023 1.00 0.00 C ATOM 313 CG LEU A 23 -9.188 3.803 5.861 1.00 0.00 C ATOM 314 CD1 LEU A 23 -8.159 4.901 5.649 1.00 0.00 C ATOM 315 CD2 LEU A 23 -10.177 3.765 4.706 1.00 0.00 C ATOM 0 H LEU A 23 -8.703 2.577 8.485 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.284 1.333 6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.529 2.608 6.491 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.312 2.037 5.031 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.738 4.021 6.776 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.667 5.859 5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.491 4.944 6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.580 4.689 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.657 4.738 4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.650 3.524 3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.934 3.005 4.900 1.00 0.00 H new ATOM 327 N LYS A 24 -7.576 -0.215 7.495 1.00 0.00 N ATOM 328 CA LYS A 24 -6.858 -1.484 7.452 1.00 0.00 C ATOM 329 C LYS A 24 -7.802 -2.653 7.711 1.00 0.00 C ATOM 330 O LYS A 24 -7.740 -3.675 7.029 1.00 0.00 O ATOM 331 CB LYS A 24 -5.727 -1.488 8.483 1.00 0.00 C ATOM 332 CG LYS A 24 -4.603 -0.520 8.157 1.00 0.00 C ATOM 333 CD LYS A 24 -3.273 -1.004 8.712 1.00 0.00 C ATOM 334 CE LYS A 24 -3.171 -0.759 10.209 1.00 0.00 C ATOM 335 NZ LYS A 24 -2.884 0.669 10.520 1.00 0.00 N ATOM 0 H LYS A 24 -7.225 0.444 8.190 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.433 -1.599 6.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.138 -1.238 9.461 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.318 -2.495 8.557 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.526 -0.401 7.076 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.835 0.462 8.570 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.158 -2.069 8.508 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.457 -0.492 8.202 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.104 -1.055 10.690 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.384 -1.387 10.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.106 0.725 11.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.612 1.166 9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.734 1.114 10.922 1.00 0.00 H new ATOM 349 N GLY A 25 -8.676 -2.494 8.701 1.00 0.00 N ATOM 350 CA GLY A 25 -9.621 -3.544 9.031 1.00 0.00 C ATOM 351 C GLY A 25 -10.466 -3.959 7.842 1.00 0.00 C ATOM 352 O GLY A 25 -10.684 -5.149 7.613 1.00 0.00 O ATOM 0 H GLY A 25 -8.746 -1.657 9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.079 -4.411 9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.273 -3.202 9.835 1.00 0.00 H new ATOM 356 N SER A 26 -10.942 -2.977 7.084 1.00 0.00 N ATOM 357 CA SER A 26 -11.771 -3.247 5.915 1.00 0.00 C ATOM 358 C SER A 26 -10.923 -3.750 4.752 1.00 0.00 C ATOM 359 O SER A 26 -11.160 -4.835 4.219 1.00 0.00 O ATOM 360 CB SER A 26 -12.529 -1.984 5.500 1.00 0.00 C ATOM 361 OG SER A 26 -11.641 -0.994 5.011 1.00 0.00 O ATOM 0 H SER A 26 -10.768 -1.987 7.258 1.00 0.00 H new ATOM 0 HA SER A 26 -12.489 -4.023 6.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.261 -2.232 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.082 -1.591 6.353 1.00 0.00 H new ATOM 0 HG SER A 26 -12.150 -0.198 4.751 1.00 0.00 H new ATOM 367 N PHE A 27 -9.932 -2.955 4.362 1.00 0.00 N ATOM 368 CA PHE A 27 -9.048 -3.319 3.260 1.00 0.00 C ATOM 369 C PHE A 27 -8.806 -4.825 3.233 1.00 0.00 C ATOM 370 O PHE A 27 -8.722 -5.431 2.164 1.00 0.00 O ATOM 371 CB PHE A 27 -7.715 -2.579 3.384 1.00 0.00 C ATOM 372 CG PHE A 27 -6.661 -3.080 2.438 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.788 -2.883 1.072 1.00 0.00 C ATOM 374 CD2 PHE A 27 -5.545 -3.748 2.914 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.821 -3.343 0.199 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.574 -4.212 2.045 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.712 -4.007 0.686 1.00 0.00 C ATOM 0 H PHE A 27 -9.721 -2.055 4.792 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.531 -3.030 2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.880 -1.517 3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.349 -2.674 4.406 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.653 -2.364 0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.432 -3.908 3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.932 -3.184 -0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.710 -4.734 2.428 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.954 -4.365 0.005 1.00 0.00 H new ATOM 387 N CYS A 28 -8.694 -5.422 4.413 1.00 0.00 N ATOM 388 CA CYS A 28 -8.461 -6.858 4.525 1.00 0.00 C ATOM 389 C CYS A 28 -9.707 -7.644 4.134 1.00 0.00 C ATOM 390 O CYS A 28 -9.683 -8.438 3.194 1.00 0.00 O ATOM 391 CB CYS A 28 -8.042 -7.218 5.951 1.00 0.00 C ATOM 392 SG CYS A 28 -7.025 -8.709 6.068 1.00 0.00 S ATOM 0 H CYS A 28 -8.761 -4.935 5.307 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.657 -7.125 3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.491 -6.381 6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.937 -7.353 6.558 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.720 -8.929 7.312 1.00 0.00 H new ATOM 398 N ARG A 29 -10.796 -7.418 4.862 1.00 0.00 N ATOM 399 CA ARG A 29 -12.052 -8.106 4.593 1.00 0.00 C ATOM 400 C ARG A 29 -12.406 -8.033 3.110 1.00 0.00 C ATOM 401 O ARG A 29 -12.286 -9.018 2.383 1.00 0.00 O ATOM 402 CB ARG A 29 -13.181 -7.500 5.429 1.00 0.00 C ATOM 403 CG ARG A 29 -13.003 -7.697 6.925 1.00 0.00 C ATOM 404 CD ARG A 29 -13.301 -9.130 7.338 1.00 0.00 C ATOM 405 NE ARG A 29 -12.521 -9.537 8.504 1.00 0.00 N ATOM 406 CZ ARG A 29 -12.287 -10.804 8.826 1.00 0.00 C ATOM 407 NH1 ARG A 29 -12.770 -11.782 8.073 1.00 0.00 N ATOM 408 NH2 ARG A 29 -11.569 -11.094 9.903 1.00 0.00 N ATOM 0 H ARG A 29 -10.833 -6.763 5.643 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.929 -9.153 4.868 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.247 -6.433 5.217 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.128 -7.945 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.982 -7.441 7.208 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.663 -7.017 7.464 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.364 -9.230 7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.085 -9.800 6.506 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.135 -8.808 9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.323 -11.562 7.244 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.589 -12.754 8.322 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.196 -10.344 10.485 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.390 -12.067 10.150 1.00 0.00 H new ATOM 422 N ASN A 30 -12.845 -6.858 2.670 1.00 0.00 N ATOM 423 CA ASN A 30 -13.217 -6.655 1.274 1.00 0.00 C ATOM 424 C ASN A 30 -12.091 -5.972 0.504 1.00 0.00 C ATOM 425 O ASN A 30 -11.654 -4.880 0.864 1.00 0.00 O ATOM 426 CB ASN A 30 -14.494 -5.817 1.183 1.00 0.00 C ATOM 427 CG ASN A 30 -14.983 -5.665 -0.244 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.351 -6.147 -1.185 1.00 0.00 O ATOM 429 ND2 ASN A 30 -16.115 -4.990 -0.412 1.00 0.00 N ATOM 0 H ASN A 30 -12.952 -6.032 3.259 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.398 -7.632 0.826 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -15.275 -6.282 1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.309 -4.831 1.608 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -16.493 -4.854 -1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.606 -4.608 0.396 1.00 0.00 H new ATOM 436 N GLN A 31 -11.626 -6.627 -0.556 1.00 0.00 N ATOM 437 CA GLN A 31 -10.551 -6.082 -1.377 1.00 0.00 C ATOM 438 C GLN A 31 -10.820 -4.623 -1.731 1.00 0.00 C ATOM 439 O GLN A 31 -9.994 -3.748 -1.471 1.00 0.00 O ATOM 440 CB GLN A 31 -10.389 -6.907 -2.655 1.00 0.00 C ATOM 441 CG GLN A 31 -9.797 -8.287 -2.417 1.00 0.00 C ATOM 442 CD GLN A 31 -9.065 -8.825 -3.631 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.628 -8.908 -4.723 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.803 -9.193 -3.447 1.00 0.00 N ATOM 0 H GLN A 31 -11.976 -7.534 -0.866 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.628 -6.132 -0.800 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.362 -7.016 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.751 -6.362 -3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.109 -8.242 -1.573 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.594 -8.978 -2.142 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.376 -9.107 -2.525 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.260 -9.562 -4.228 1.00 0.00 H new ATOM 453 N PHE A 32 -11.982 -4.368 -2.325 1.00 0.00 N ATOM 454 CA PHE A 32 -12.359 -3.015 -2.716 1.00 0.00 C ATOM 455 C PHE A 32 -13.560 -2.531 -1.907 1.00 0.00 C ATOM 456 O PHE A 32 -14.467 -3.295 -1.577 1.00 0.00 O ATOM 457 CB PHE A 32 -12.683 -2.965 -4.210 1.00 0.00 C ATOM 458 CG PHE A 32 -11.487 -3.188 -5.091 1.00 0.00 C ATOM 459 CD1 PHE A 32 -10.800 -4.390 -5.056 1.00 0.00 C ATOM 460 CD2 PHE A 32 -11.051 -2.196 -5.953 1.00 0.00 C ATOM 461 CE1 PHE A 32 -9.699 -4.599 -5.865 1.00 0.00 C ATOM 462 CE2 PHE A 32 -9.950 -2.399 -6.765 1.00 0.00 C ATOM 463 CZ PHE A 32 -9.274 -3.602 -6.720 1.00 0.00 C ATOM 0 H PHE A 32 -12.678 -5.080 -2.546 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.515 -2.356 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.436 -3.720 -4.436 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.122 -1.996 -4.446 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.128 -5.173 -4.389 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.577 -1.253 -5.992 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.172 -5.541 -5.828 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.620 -1.618 -7.433 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.414 -3.763 -7.353 1.00 0.00 H new ATOM 473 N PRO A 33 -13.564 -1.230 -1.578 1.00 0.00 N ATOM 474 CA PRO A 33 -14.647 -0.614 -0.804 1.00 0.00 C ATOM 475 C PRO A 33 -15.945 -0.519 -1.596 1.00 0.00 C ATOM 476 O PRO A 33 -15.932 -0.278 -2.803 1.00 0.00 O ATOM 477 CB PRO A 33 -14.107 0.785 -0.492 1.00 0.00 C ATOM 478 CG PRO A 33 -13.129 1.064 -1.580 1.00 0.00 C ATOM 479 CD PRO A 33 -12.515 -0.262 -1.937 1.00 0.00 C ATOM 0 HA PRO A 33 -14.898 -1.197 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.907 1.525 -0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.629 0.816 0.487 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.623 1.510 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.367 1.770 -1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.263 -0.316 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.595 -0.442 -1.381 1.00 0.00 H new ATOM 487 N GLY A 34 -17.067 -0.711 -0.910 1.00 0.00 N ATOM 488 CA GLY A 34 -18.360 -0.643 -1.567 1.00 0.00 C ATOM 489 C GLY A 34 -19.055 0.685 -1.343 1.00 0.00 C ATOM 490 O GLY A 34 -18.571 1.525 -0.584 1.00 0.00 O ATOM 0 H GLY A 34 -17.104 -0.912 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.229 -0.805 -2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.995 -1.449 -1.198 1.00 0.00 H new ATOM 494 N GLN A 35 -20.191 0.876 -2.005 1.00 0.00 N ATOM 495 CA GLN A 35 -20.952 2.113 -1.876 1.00 0.00 C ATOM 496 C GLN A 35 -21.140 2.485 -0.409 1.00 0.00 C ATOM 497 O GLN A 35 -20.902 3.627 -0.012 1.00 0.00 O ATOM 498 CB GLN A 35 -22.314 1.973 -2.557 1.00 0.00 C ATOM 499 CG GLN A 35 -22.284 2.279 -4.045 1.00 0.00 C ATOM 500 CD GLN A 35 -23.647 2.143 -4.697 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.637 2.689 -4.210 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.703 1.413 -5.805 1.00 0.00 N ATOM 0 H GLN A 35 -20.605 0.190 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.390 2.908 -2.365 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.681 0.957 -2.411 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -23.024 2.642 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -21.913 3.293 -4.196 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.582 1.606 -4.536 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.857 0.979 -6.173 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.592 1.287 -6.288 1.00 0.00 H new ATOM 511 N SER A 36 -21.569 1.516 0.393 1.00 0.00 N ATOM 512 CA SER A 36 -21.793 1.744 1.816 1.00 0.00 C ATOM 513 C SER A 36 -20.469 1.922 2.553 1.00 0.00 C ATOM 514 O SER A 36 -20.342 2.782 3.422 1.00 0.00 O ATOM 515 CB SER A 36 -22.574 0.577 2.423 1.00 0.00 C ATOM 516 OG SER A 36 -23.064 0.907 3.711 1.00 0.00 O ATOM 0 H SER A 36 -21.768 0.565 0.082 1.00 0.00 H new ATOM 0 HA SER A 36 -22.375 2.659 1.925 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.406 0.314 1.770 1.00 0.00 H new ATOM 0 HB3 SER A 36 -21.931 -0.300 2.489 1.00 0.00 H new ATOM 0 HG SER A 36 -23.561 0.146 4.077 1.00 0.00 H new ATOM 522 N GLU A 37 -19.485 1.099 2.197 1.00 0.00 N ATOM 523 CA GLU A 37 -18.171 1.165 2.825 1.00 0.00 C ATOM 524 C GLU A 37 -17.619 2.588 2.784 1.00 0.00 C ATOM 525 O GLU A 37 -17.386 3.205 3.823 1.00 0.00 O ATOM 526 CB GLU A 37 -17.200 0.210 2.129 1.00 0.00 C ATOM 527 CG GLU A 37 -16.062 -0.258 3.021 1.00 0.00 C ATOM 528 CD GLU A 37 -16.538 -1.141 4.159 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.540 -1.863 3.970 1.00 0.00 O ATOM 530 OE2 GLU A 37 -15.909 -1.110 5.236 1.00 0.00 O ATOM 0 H GLU A 37 -19.574 0.381 1.478 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.280 0.865 3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.752 -0.660 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.783 0.705 1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.336 -0.806 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.546 0.610 3.431 1.00 0.00 H new ATOM 537 N VAL A 38 -17.412 3.102 1.576 1.00 0.00 N ATOM 538 CA VAL A 38 -16.888 4.450 1.398 1.00 0.00 C ATOM 539 C VAL A 38 -17.675 5.459 2.226 1.00 0.00 C ATOM 540 O VAL A 38 -17.098 6.246 2.977 1.00 0.00 O ATOM 541 CB VAL A 38 -16.926 4.876 -0.082 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.416 6.301 -0.241 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.116 3.912 -0.935 1.00 0.00 C ATOM 0 H VAL A 38 -17.600 2.604 0.706 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.852 4.435 1.738 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.960 4.846 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.450 6.584 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.043 6.979 0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.389 6.362 0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.154 4.228 -1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.080 3.907 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.532 2.909 -0.845 1.00 0.00 H new ATOM 553 N GLU A 39 -18.997 5.430 2.086 1.00 0.00 N ATOM 554 CA GLU A 39 -19.863 6.343 2.822 1.00 0.00 C ATOM 555 C GLU A 39 -19.603 6.250 4.322 1.00 0.00 C ATOM 556 O GLU A 39 -19.715 7.239 5.047 1.00 0.00 O ATOM 557 CB GLU A 39 -21.333 6.036 2.528 1.00 0.00 C ATOM 558 CG GLU A 39 -21.761 6.401 1.116 1.00 0.00 C ATOM 559 CD GLU A 39 -22.916 5.553 0.619 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.744 5.131 1.451 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.990 5.312 -0.604 1.00 0.00 O ATOM 0 H GLU A 39 -19.491 4.784 1.470 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.639 7.358 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.513 4.973 2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.958 6.577 3.239 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -22.048 7.452 1.088 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -20.913 6.284 0.442 1.00 0.00 H new ATOM 568 N HIS A 40 -19.254 5.052 4.783 1.00 0.00 N ATOM 569 CA HIS A 40 -18.977 4.828 6.197 1.00 0.00 C ATOM 570 C HIS A 40 -17.622 5.414 6.585 1.00 0.00 C ATOM 571 O HIS A 40 -17.533 6.267 7.469 1.00 0.00 O ATOM 572 CB HIS A 40 -19.008 3.333 6.514 1.00 0.00 C ATOM 573 CG HIS A 40 -18.337 2.980 7.806 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.399 3.777 8.928 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.589 1.905 8.149 1.00 0.00 C ATOM 576 CE1 HIS A 40 -17.716 3.211 9.907 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.215 2.073 9.461 1.00 0.00 N ATOM 0 H HIS A 40 -19.157 4.222 4.198 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.751 5.331 6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.045 2.999 6.550 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.525 2.788 5.703 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.334 1.072 7.511 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -17.589 3.611 10.902 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.643 1.424 10.002 1.00 0.00 H new ATOM 586 N LEU A 41 -16.570 4.949 5.920 1.00 0.00 N ATOM 587 CA LEU A 41 -15.219 5.427 6.196 1.00 0.00 C ATOM 588 C LEU A 41 -15.167 6.951 6.183 1.00 0.00 C ATOM 589 O LEU A 41 -14.598 7.571 7.082 1.00 0.00 O ATOM 590 CB LEU A 41 -14.239 4.863 5.165 1.00 0.00 C ATOM 591 CG LEU A 41 -13.944 3.366 5.268 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.542 2.808 3.911 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.856 3.106 6.298 1.00 0.00 C ATOM 0 H LEU A 41 -16.626 4.242 5.187 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.933 5.081 7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.633 5.068 4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.298 5.405 5.253 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.851 2.857 5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.336 1.742 4.003 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.354 2.961 3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.648 3.321 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.660 2.035 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -11.945 3.626 6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.183 3.470 7.272 1.00 0.00 H new ATOM 605 N THR A 42 -15.767 7.551 5.160 1.00 0.00 N ATOM 606 CA THR A 42 -15.790 9.002 5.031 1.00 0.00 C ATOM 607 C THR A 42 -16.293 9.659 6.312 1.00 0.00 C ATOM 608 O THR A 42 -16.063 10.847 6.544 1.00 0.00 O ATOM 609 CB THR A 42 -16.680 9.448 3.855 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.969 8.833 3.957 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.041 9.081 2.524 1.00 0.00 C ATOM 0 H THR A 42 -16.244 7.053 4.408 1.00 0.00 H new ATOM 0 HA THR A 42 -14.765 9.319 4.841 1.00 0.00 H new ATOM 0 HB THR A 42 -16.790 10.531 3.901 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.038 8.357 4.811 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.687 9.406 1.708 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.072 9.573 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.905 8.001 2.471 1.00 0.00 H new ATOM 619 N LYS A 43 -16.978 8.881 7.142 1.00 0.00 N ATOM 620 CA LYS A 43 -17.512 9.386 8.400 1.00 0.00 C ATOM 621 C LYS A 43 -16.516 9.176 9.536 1.00 0.00 C ATOM 622 O LYS A 43 -16.321 10.057 10.375 1.00 0.00 O ATOM 623 CB LYS A 43 -18.836 8.693 8.732 1.00 0.00 C ATOM 624 CG LYS A 43 -19.845 8.734 7.598 1.00 0.00 C ATOM 625 CD LYS A 43 -20.712 9.980 7.669 1.00 0.00 C ATOM 626 CE LYS A 43 -21.205 10.394 6.291 1.00 0.00 C ATOM 627 NZ LYS A 43 -22.127 9.382 5.705 1.00 0.00 N ATOM 0 H LYS A 43 -17.177 7.896 6.965 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.689 10.456 8.288 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.637 7.653 8.993 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.272 9.164 9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.321 8.708 6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.477 7.847 7.640 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.565 9.794 8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.142 10.796 8.113 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.717 11.354 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.352 10.536 5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.623 9.795 4.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -21.581 8.553 5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.822 9.090 6.421 1.00 0.00 H new ATOM 641 N VAL A 44 -15.888 8.005 9.557 1.00 0.00 N ATOM 642 CA VAL A 44 -14.911 7.681 10.589 1.00 0.00 C ATOM 643 C VAL A 44 -13.722 8.634 10.540 1.00 0.00 C ATOM 644 O VAL A 44 -13.390 9.283 11.532 1.00 0.00 O ATOM 645 CB VAL A 44 -14.401 6.234 10.445 1.00 0.00 C ATOM 646 CG1 VAL A 44 -13.536 5.852 11.636 1.00 0.00 C ATOM 647 CG2 VAL A 44 -15.569 5.271 10.291 1.00 0.00 C ATOM 0 H VAL A 44 -16.038 7.265 8.871 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.418 7.786 11.548 1.00 0.00 H new ATOM 0 HB VAL A 44 -13.787 6.170 9.547 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.185 4.827 11.517 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -12.680 6.524 11.694 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.122 5.931 12.552 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.191 4.254 10.190 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.211 5.334 11.170 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.143 5.534 9.402 1.00 0.00 H new ATOM 657 N THR A 45 -13.083 8.716 9.376 1.00 0.00 N ATOM 658 CA THR A 45 -11.931 9.589 9.197 1.00 0.00 C ATOM 659 C THR A 45 -12.363 11.040 9.021 1.00 0.00 C ATOM 660 O THR A 45 -11.774 11.948 9.606 1.00 0.00 O ATOM 661 CB THR A 45 -11.090 9.165 7.978 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.729 9.589 6.770 1.00 0.00 O ATOM 663 CG2 THR A 45 -10.895 7.657 7.953 1.00 0.00 C ATOM 0 H THR A 45 -13.345 8.188 8.544 1.00 0.00 H new ATOM 0 HA THR A 45 -11.324 9.500 10.098 1.00 0.00 H new ATOM 0 HB THR A 45 -10.112 9.640 8.056 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.385 9.065 6.017 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.298 7.382 7.083 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.381 7.342 8.861 1.00 0.00 H new ATOM 0 HG23 THR A 45 -11.866 7.165 7.897 1.00 0.00 H new ATOM 671 N GLY A 46 -13.397 11.252 8.213 1.00 0.00 N ATOM 672 CA GLY A 46 -13.891 12.596 7.976 1.00 0.00 C ATOM 673 C GLY A 46 -13.298 13.220 6.729 1.00 0.00 C ATOM 674 O GLY A 46 -13.441 14.422 6.499 1.00 0.00 O ATOM 0 H GLY A 46 -13.902 10.517 7.718 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.977 12.570 7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.659 13.222 8.837 1.00 0.00 H new ATOM 678 N LEU A 47 -12.628 12.404 5.922 1.00 0.00 N ATOM 679 CA LEU A 47 -12.008 12.884 4.692 1.00 0.00 C ATOM 680 C LEU A 47 -13.016 12.904 3.547 1.00 0.00 C ATOM 681 O LEU A 47 -14.193 12.595 3.736 1.00 0.00 O ATOM 682 CB LEU A 47 -10.816 12.001 4.321 1.00 0.00 C ATOM 683 CG LEU A 47 -9.709 11.894 5.369 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.827 10.685 5.093 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.876 13.168 5.399 1.00 0.00 C ATOM 0 H LEU A 47 -12.500 11.407 6.097 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.659 13.902 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.185 10.998 4.108 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.380 12.383 3.398 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.173 11.764 6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.044 10.625 5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.432 9.779 5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.372 10.784 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.093 13.073 6.151 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.422 13.329 4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.516 14.015 5.646 1.00 0.00 H new ATOM 697 N SER A 48 -12.547 13.269 2.358 1.00 0.00 N ATOM 698 CA SER A 48 -13.407 13.331 1.183 1.00 0.00 C ATOM 699 C SER A 48 -13.519 11.963 0.518 1.00 0.00 C ATOM 700 O SER A 48 -12.572 11.176 0.524 1.00 0.00 O ATOM 701 CB SER A 48 -12.864 14.354 0.181 1.00 0.00 C ATOM 702 OG SER A 48 -11.448 14.402 0.217 1.00 0.00 O ATOM 0 H SER A 48 -11.576 13.526 2.183 1.00 0.00 H new ATOM 0 HA SER A 48 -14.401 13.641 1.507 1.00 0.00 H new ATOM 0 HB2 SER A 48 -13.197 14.095 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.270 15.340 0.407 1.00 0.00 H new ATOM 0 HG SER A 48 -11.126 15.061 -0.433 1.00 0.00 H new ATOM 708 N THR A 49 -14.687 11.685 -0.055 1.00 0.00 N ATOM 709 CA THR A 49 -14.925 10.410 -0.722 1.00 0.00 C ATOM 710 C THR A 49 -13.751 10.030 -1.616 1.00 0.00 C ATOM 711 O THR A 49 -13.479 8.848 -1.830 1.00 0.00 O ATOM 712 CB THR A 49 -16.210 10.454 -1.571 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.270 11.061 -0.825 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.622 9.054 -2.001 1.00 0.00 C ATOM 0 H THR A 49 -15.481 12.325 -0.070 1.00 0.00 H new ATOM 0 HA THR A 49 -15.039 9.659 0.060 1.00 0.00 H new ATOM 0 HB THR A 49 -16.010 11.047 -2.463 1.00 0.00 H new ATOM 0 HG1 THR A 49 -18.082 11.087 -1.372 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.532 9.110 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.825 8.606 -2.594 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.805 8.441 -1.118 1.00 0.00 H new ATOM 722 N ARG A 50 -13.058 11.037 -2.136 1.00 0.00 N ATOM 723 CA ARG A 50 -11.912 10.807 -3.008 1.00 0.00 C ATOM 724 C ARG A 50 -10.674 10.447 -2.194 1.00 0.00 C ATOM 725 O ARG A 50 -9.929 9.534 -2.552 1.00 0.00 O ATOM 726 CB ARG A 50 -11.634 12.048 -3.859 1.00 0.00 C ATOM 727 CG ARG A 50 -11.158 13.245 -3.051 1.00 0.00 C ATOM 728 CD ARG A 50 -10.999 14.478 -3.926 1.00 0.00 C ATOM 729 NE ARG A 50 -10.598 15.650 -3.151 1.00 0.00 N ATOM 730 CZ ARG A 50 -9.341 15.913 -2.814 1.00 0.00 C ATOM 731 NH1 ARG A 50 -8.367 15.092 -3.181 1.00 0.00 N ATOM 732 NH2 ARG A 50 -9.055 17.000 -2.107 1.00 0.00 N ATOM 0 H ARG A 50 -13.270 12.021 -1.969 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.149 9.970 -3.665 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -10.881 11.803 -4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -12.542 12.321 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -11.870 13.453 -2.253 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.206 13.009 -2.575 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.255 14.282 -4.698 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -11.940 14.685 -4.436 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.324 16.302 -2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.582 14.256 -3.724 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.402 15.297 -2.921 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.801 17.634 -1.822 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.089 17.201 -1.849 1.00 0.00 H new ATOM 746 N GLU A 51 -10.460 11.169 -1.099 1.00 0.00 N ATOM 747 CA GLU A 51 -9.310 10.925 -0.236 1.00 0.00 C ATOM 748 C GLU A 51 -9.316 9.492 0.287 1.00 0.00 C ATOM 749 O GLU A 51 -8.272 8.845 0.371 1.00 0.00 O ATOM 750 CB GLU A 51 -9.309 11.908 0.938 1.00 0.00 C ATOM 751 CG GLU A 51 -8.714 13.263 0.596 1.00 0.00 C ATOM 752 CD GLU A 51 -7.200 13.237 0.530 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.562 13.078 1.593 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.653 13.375 -0.583 1.00 0.00 O ATOM 0 H GLU A 51 -11.067 11.927 -0.788 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.406 11.073 -0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.333 12.047 1.285 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.748 11.473 1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.110 13.597 -0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.029 13.992 1.342 1.00 0.00 H new ATOM 761 N VAL A 52 -10.501 9.001 0.637 1.00 0.00 N ATOM 762 CA VAL A 52 -10.645 7.644 1.151 1.00 0.00 C ATOM 763 C VAL A 52 -10.321 6.612 0.076 1.00 0.00 C ATOM 764 O VAL A 52 -9.557 5.677 0.309 1.00 0.00 O ATOM 765 CB VAL A 52 -12.070 7.391 1.677 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.216 5.953 2.151 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.405 8.367 2.796 1.00 0.00 C ATOM 0 H VAL A 52 -11.375 9.523 0.574 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.938 7.541 1.975 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.775 7.553 0.861 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.229 5.792 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.020 5.275 1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.504 5.760 2.953 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.416 8.174 3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.697 8.239 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.343 9.388 2.419 1.00 0.00 H new ATOM 777 N ARG A 53 -10.909 6.789 -1.103 1.00 0.00 N ATOM 778 CA ARG A 53 -10.684 5.874 -2.215 1.00 0.00 C ATOM 779 C ARG A 53 -9.220 5.888 -2.643 1.00 0.00 C ATOM 780 O ARG A 53 -8.715 4.913 -3.201 1.00 0.00 O ATOM 781 CB ARG A 53 -11.578 6.247 -3.399 1.00 0.00 C ATOM 782 CG ARG A 53 -13.054 5.985 -3.154 1.00 0.00 C ATOM 783 CD ARG A 53 -13.928 6.813 -4.084 1.00 0.00 C ATOM 784 NE ARG A 53 -14.066 6.196 -5.400 1.00 0.00 N ATOM 785 CZ ARG A 53 -14.813 5.123 -5.635 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.487 4.552 -4.646 1.00 0.00 N ATOM 787 NH2 ARG A 53 -14.888 4.619 -6.860 1.00 0.00 N ATOM 0 H ARG A 53 -11.545 7.558 -1.312 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.937 4.867 -1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.439 7.303 -3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.259 5.684 -4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.266 4.926 -3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.299 6.219 -2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.914 6.939 -3.638 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.498 7.809 -4.194 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.561 6.612 -6.182 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.432 4.937 -3.703 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.060 3.728 -4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.371 5.055 -7.624 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -15.462 3.795 -7.038 1.00 0.00 H new ATOM 801 N LYS A 54 -8.542 7.001 -2.379 1.00 0.00 N ATOM 802 CA LYS A 54 -7.136 7.144 -2.737 1.00 0.00 C ATOM 803 C LYS A 54 -6.246 6.384 -1.757 1.00 0.00 C ATOM 804 O LYS A 54 -5.187 5.880 -2.129 1.00 0.00 O ATOM 805 CB LYS A 54 -6.742 8.622 -2.760 1.00 0.00 C ATOM 806 CG LYS A 54 -5.557 8.921 -3.663 1.00 0.00 C ATOM 807 CD LYS A 54 -5.443 10.408 -3.957 1.00 0.00 C ATOM 808 CE LYS A 54 -4.578 11.116 -2.926 1.00 0.00 C ATOM 809 NZ LYS A 54 -5.373 11.573 -1.754 1.00 0.00 N ATOM 0 H LYS A 54 -8.944 7.817 -1.918 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.995 6.722 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.597 9.212 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.505 8.942 -1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.640 8.571 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.663 8.371 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.018 10.552 -4.950 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.437 10.855 -3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.790 10.443 -2.590 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.089 11.973 -3.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.858 11.352 -0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.525 12.600 -1.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.292 11.087 -1.747 1.00 0.00 H new ATOM 823 N TRP A 55 -6.684 6.307 -0.506 1.00 0.00 N ATOM 824 CA TRP A 55 -5.927 5.608 0.527 1.00 0.00 C ATOM 825 C TRP A 55 -5.773 4.131 0.183 1.00 0.00 C ATOM 826 O TRP A 55 -4.671 3.585 0.227 1.00 0.00 O ATOM 827 CB TRP A 55 -6.616 5.759 1.884 1.00 0.00 C ATOM 828 CG TRP A 55 -5.827 5.179 3.018 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.918 5.832 3.801 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.876 3.831 3.496 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.399 4.971 4.737 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.971 3.737 4.571 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.598 2.694 3.122 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.769 2.551 5.272 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.396 1.518 3.818 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.488 1.453 4.884 1.00 0.00 C ATOM 0 H TRP A 55 -7.559 6.719 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.934 6.055 0.580 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.793 6.817 2.078 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.592 5.274 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.647 6.873 3.699 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.701 5.211 5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.301 2.734 2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.069 2.499 6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.947 0.633 3.536 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.353 0.519 5.409 1.00 0.00 H new ATOM 847 N PHE A 56 -6.885 3.488 -0.160 1.00 0.00 N ATOM 848 CA PHE A 56 -6.872 2.073 -0.512 1.00 0.00 C ATOM 849 C PHE A 56 -5.685 1.746 -1.413 1.00 0.00 C ATOM 850 O PHE A 56 -4.978 0.764 -1.195 1.00 0.00 O ATOM 851 CB PHE A 56 -8.178 1.687 -1.209 1.00 0.00 C ATOM 852 CG PHE A 56 -9.272 1.294 -0.259 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.969 2.258 0.451 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.603 -0.038 -0.075 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.978 1.900 1.327 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.610 -0.402 0.799 1.00 0.00 C ATOM 857 CZ PHE A 56 -11.298 0.569 1.502 1.00 0.00 C ATOM 0 H PHE A 56 -7.806 3.925 -0.202 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.775 1.497 0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.519 2.526 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.985 0.859 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.722 3.301 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.068 -0.801 -0.621 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.515 2.661 1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.859 -1.444 0.933 1.00 0.00 H new ATOM 0 HZ PHE A 56 -12.084 0.287 2.187 1.00 0.00 H new ATOM 867 N SER A 57 -5.473 2.579 -2.428 1.00 0.00 N ATOM 868 CA SER A 57 -4.376 2.378 -3.366 1.00 0.00 C ATOM 869 C SER A 57 -3.033 2.387 -2.641 1.00 0.00 C ATOM 870 O SER A 57 -2.163 1.560 -2.913 1.00 0.00 O ATOM 871 CB SER A 57 -4.393 3.463 -4.445 1.00 0.00 C ATOM 872 OG SER A 57 -5.517 3.319 -5.295 1.00 0.00 O ATOM 0 H SER A 57 -6.047 3.400 -2.621 1.00 0.00 H new ATOM 0 HA SER A 57 -4.508 1.405 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.412 4.447 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.478 3.408 -5.035 1.00 0.00 H new ATOM 0 HG SER A 57 -5.506 4.025 -5.975 1.00 0.00 H new ATOM 878 N ASP A 58 -2.873 3.328 -1.718 1.00 0.00 N ATOM 879 CA ASP A 58 -1.638 3.447 -0.951 1.00 0.00 C ATOM 880 C ASP A 58 -1.296 2.128 -0.266 1.00 0.00 C ATOM 881 O ASP A 58 -0.329 1.459 -0.631 1.00 0.00 O ATOM 882 CB ASP A 58 -1.763 4.560 0.090 1.00 0.00 C ATOM 883 CG ASP A 58 -0.477 4.776 0.864 1.00 0.00 C ATOM 884 OD1 ASP A 58 -0.220 4.006 1.812 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.272 5.714 0.521 1.00 0.00 O ATOM 0 H ASP A 58 -3.584 4.021 -1.482 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.833 3.697 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.045 5.488 -0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.565 4.314 0.786 1.00 0.00 H new ATOM 890 N ARG A 59 -2.094 1.761 0.731 1.00 0.00 N ATOM 891 CA ARG A 59 -1.875 0.523 1.469 1.00 0.00 C ATOM 892 C ARG A 59 -1.408 -0.591 0.536 1.00 0.00 C ATOM 893 O ARG A 59 -0.365 -1.206 0.761 1.00 0.00 O ATOM 894 CB ARG A 59 -3.157 0.098 2.187 1.00 0.00 C ATOM 895 CG ARG A 59 -2.955 -1.044 3.170 1.00 0.00 C ATOM 896 CD ARG A 59 -2.397 -0.547 4.494 1.00 0.00 C ATOM 897 NE ARG A 59 -1.748 -1.615 5.249 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.879 -1.398 6.231 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.557 -0.158 6.574 1.00 0.00 N ATOM 900 NH2 ARG A 59 -0.332 -2.421 6.873 1.00 0.00 N ATOM 0 H ARG A 59 -2.898 2.303 1.046 1.00 0.00 H new ATOM 0 HA ARG A 59 -1.096 0.704 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.567 0.956 2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.898 -0.200 1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.905 -1.550 3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.275 -1.779 2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.680 0.253 4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.204 -0.120 5.090 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.974 -2.580 5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.977 0.632 6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.110 0.006 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.578 -3.376 6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.335 -2.253 7.626 1.00 0.00 H new ATOM 914 N ARG A 60 -2.188 -0.847 -0.508 1.00 0.00 N ATOM 915 CA ARG A 60 -1.855 -1.887 -1.473 1.00 0.00 C ATOM 916 C ARG A 60 -0.375 -1.836 -1.841 1.00 0.00 C ATOM 917 O ARG A 60 0.332 -2.840 -1.754 1.00 0.00 O ATOM 918 CB ARG A 60 -2.709 -1.736 -2.733 1.00 0.00 C ATOM 919 CG ARG A 60 -4.148 -2.194 -2.553 1.00 0.00 C ATOM 920 CD ARG A 60 -4.953 -2.017 -3.831 1.00 0.00 C ATOM 921 NE ARG A 60 -6.376 -1.830 -3.560 1.00 0.00 N ATOM 922 CZ ARG A 60 -7.289 -1.652 -4.508 1.00 0.00 C ATOM 923 NH1 ARG A 60 -6.928 -1.638 -5.784 1.00 0.00 N ATOM 924 NH2 ARG A 60 -8.564 -1.491 -4.181 1.00 0.00 N ATOM 0 H ARG A 60 -3.055 -0.348 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 60 -2.064 -2.853 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.705 -0.690 -3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.253 -2.308 -3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.163 -3.242 -2.255 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.613 -1.627 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.573 -1.157 -4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.817 -2.890 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.686 -1.836 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.948 -1.764 -6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -7.630 -1.501 -6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.845 -1.504 -3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -9.264 -1.354 -4.910 1.00 0.00 H new ATOM 938 N TYR A 61 0.087 -0.660 -2.250 1.00 0.00 N ATOM 939 CA TYR A 61 1.482 -0.477 -2.633 1.00 0.00 C ATOM 940 C TYR A 61 2.417 -1.022 -1.558 1.00 0.00 C ATOM 941 O TYR A 61 3.314 -1.817 -1.843 1.00 0.00 O ATOM 942 CB TYR A 61 1.776 1.003 -2.878 1.00 0.00 C ATOM 943 CG TYR A 61 3.031 1.246 -3.686 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.059 1.002 -5.053 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.189 1.720 -3.081 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.204 1.221 -5.795 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.338 1.944 -3.815 1.00 0.00 C ATOM 948 CZ TYR A 61 5.340 1.692 -5.172 1.00 0.00 C ATOM 949 OH TYR A 61 6.482 1.913 -5.908 1.00 0.00 O ATOM 0 H TYR A 61 -0.484 0.182 -2.325 1.00 0.00 H new ATOM 0 HA TYR A 61 1.655 -1.032 -3.555 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.928 1.452 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.868 1.510 -1.918 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.170 0.635 -5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.191 1.917 -2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.209 1.024 -6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.229 2.314 -3.330 1.00 0.00 H new ATOM 0 HH TYR A 61 7.191 2.245 -5.319 1.00 0.00 H new