USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 53 CYS SG : rot -41:sc= -4.19! USER MOD Set 1.2: A 56 ASN : amide:sc= 1.47 K(o=-2.1,f=-5.6) USER MOD Set 1.3: A 58 SER OG : rot -76:sc= 0.592 USER MOD Single : A 45 HIS : no HE2:sc= -2.84! X(o=-2.8!,f=-2.8) USER MOD Single : A 47 GLN : amide:sc= -0.0145 K(o=-0.015,f=-1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 179:sc= -1.59 (180deg=-1.63) USER MOD Single : A 60 THR OG1 : rot 76:sc= 1.23 USER MOD Single : A 65 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.3!) USER MOD Single : A 66 MET CE :methyl -153:sc= -4.24! (180deg=-6.01!) USER MOD Single : A 67 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.15) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.927 K(o=-0.93,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 279 N VAL A 41 5.906 -0.204 2.095 1.00 0.00 N ATOM 280 CA VAL A 41 5.430 -1.533 2.448 1.00 0.00 C ATOM 281 C VAL A 41 3.906 -1.549 2.556 1.00 0.00 C ATOM 282 O VAL A 41 3.257 -2.521 2.164 1.00 0.00 O ATOM 283 CB VAL A 41 6.061 -2.026 3.771 1.00 0.00 C ATOM 284 CG1 VAL A 41 5.436 -3.332 4.232 1.00 0.00 C ATOM 285 CG2 VAL A 41 7.564 -2.192 3.613 1.00 0.00 C ATOM 0 HA VAL A 41 5.735 -2.213 1.652 1.00 0.00 H new ATOM 0 HB VAL A 41 5.865 -1.271 4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.903 -3.650 5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.368 -3.188 4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.589 -4.097 3.471 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.992 -2.539 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.769 -2.921 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.009 -1.234 3.343 1.00 0.00 H new ATOM 295 N ARG A 42 3.334 -0.460 3.071 1.00 0.00 N ATOM 296 CA ARG A 42 1.884 -0.360 3.184 1.00 0.00 C ATOM 297 C ARG A 42 1.237 -0.366 1.807 1.00 0.00 C ATOM 298 O ARG A 42 0.323 -1.144 1.560 1.00 0.00 O ATOM 299 CB ARG A 42 1.456 0.902 3.939 1.00 0.00 C ATOM 300 CG ARG A 42 1.790 0.876 5.420 1.00 0.00 C ATOM 301 CD ARG A 42 0.958 1.885 6.197 1.00 0.00 C ATOM 302 NE ARG A 42 1.159 3.264 5.745 1.00 0.00 N ATOM 303 CZ ARG A 42 0.499 4.313 6.249 1.00 0.00 C ATOM 304 NH1 ARG A 42 -0.442 4.135 7.170 1.00 0.00 N ATOM 305 NH2 ARG A 42 0.767 5.541 5.827 1.00 0.00 N ATOM 0 H ARG A 42 3.847 0.353 3.411 1.00 0.00 H new ATOM 0 HA ARG A 42 1.549 -1.229 3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.938 1.767 3.483 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.381 1.037 3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.614 -0.124 5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.849 1.092 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.097 1.628 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.209 1.816 7.256 1.00 0.00 H new ATOM 0 HE ARG A 42 1.840 3.434 5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.665 3.195 7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.942 4.939 7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.480 5.691 5.114 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.260 6.336 6.216 1.00 0.00 H new ATOM 319 N TRP A 43 1.743 0.472 0.904 1.00 0.00 N ATOM 320 CA TRP A 43 1.195 0.568 -0.448 1.00 0.00 C ATOM 321 C TRP A 43 1.337 -0.770 -1.167 1.00 0.00 C ATOM 322 O TRP A 43 0.419 -1.226 -1.852 1.00 0.00 O ATOM 323 CB TRP A 43 1.920 1.663 -1.241 1.00 0.00 C ATOM 324 CG TRP A 43 1.004 2.619 -1.954 1.00 0.00 C ATOM 325 CD1 TRP A 43 1.213 3.953 -2.157 1.00 0.00 C ATOM 326 CD2 TRP A 43 -0.272 2.329 -2.539 1.00 0.00 C ATOM 327 NE1 TRP A 43 0.163 4.497 -2.852 1.00 0.00 N ATOM 328 CE2 TRP A 43 -0.763 3.524 -3.090 1.00 0.00 C ATOM 329 CE3 TRP A 43 -1.044 1.175 -2.658 1.00 0.00 C ATOM 330 CZ2 TRP A 43 -1.987 3.596 -3.741 1.00 0.00 C ATOM 331 CZ3 TRP A 43 -2.256 1.249 -3.298 1.00 0.00 C ATOM 332 CH2 TRP A 43 -2.717 2.449 -3.832 1.00 0.00 C ATOM 0 H TRP A 43 2.531 1.094 1.084 1.00 0.00 H new ATOM 0 HA TRP A 43 0.138 0.825 -0.377 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.557 2.228 -0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.576 1.192 -1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.080 4.501 -1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.087 5.471 -3.144 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.694 0.237 -2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.347 4.525 -4.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.863 0.360 -3.389 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.675 2.471 -4.330 1.00 0.00 H new ATOM 343 N GLU A 44 2.488 -1.403 -0.990 1.00 0.00 N ATOM 344 CA GLU A 44 2.741 -2.717 -1.566 1.00 0.00 C ATOM 345 C GLU A 44 1.683 -3.716 -1.092 1.00 0.00 C ATOM 346 O GLU A 44 1.231 -4.574 -1.854 1.00 0.00 O ATOM 347 CB GLU A 44 4.154 -3.180 -1.185 1.00 0.00 C ATOM 348 CG GLU A 44 4.556 -4.531 -1.754 1.00 0.00 C ATOM 349 CD GLU A 44 4.473 -5.641 -0.728 1.00 0.00 C ATOM 350 OE1 GLU A 44 5.319 -5.672 0.190 1.00 0.00 O ATOM 351 OE2 GLU A 44 3.571 -6.497 -0.835 1.00 0.00 O ATOM 0 H GLU A 44 3.266 -1.025 -0.449 1.00 0.00 H new ATOM 0 HA GLU A 44 2.678 -2.657 -2.653 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.870 -2.431 -1.523 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.227 -3.223 -0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.910 -4.772 -2.598 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.574 -4.471 -2.138 1.00 0.00 H new ATOM 358 N HIS A 45 1.251 -3.557 0.155 1.00 0.00 N ATOM 359 CA HIS A 45 0.258 -4.441 0.738 1.00 0.00 C ATOM 360 C HIS A 45 -1.118 -4.110 0.179 1.00 0.00 C ATOM 361 O HIS A 45 -1.921 -5.006 -0.069 1.00 0.00 O ATOM 362 CB HIS A 45 0.258 -4.301 2.266 1.00 0.00 C ATOM 363 CG HIS A 45 -0.364 -5.454 2.995 1.00 0.00 C ATOM 364 ND1 HIS A 45 0.330 -6.217 3.907 1.00 0.00 N ATOM 365 CD2 HIS A 45 -1.621 -5.964 2.966 1.00 0.00 C ATOM 366 CE1 HIS A 45 -0.466 -7.142 4.404 1.00 0.00 C ATOM 367 NE2 HIS A 45 -1.657 -7.012 3.852 1.00 0.00 N ATOM 0 H HIS A 45 1.577 -2.820 0.780 1.00 0.00 H new ATOM 0 HA HIS A 45 0.505 -5.472 0.483 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.286 -4.184 2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.273 -3.388 2.535 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.310 -6.086 4.159 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.441 -5.611 2.359 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.190 -7.883 5.140 1.00 0.00 H new ATOM 376 N ILE A 46 -1.373 -2.823 -0.033 1.00 0.00 N ATOM 377 CA ILE A 46 -2.651 -2.368 -0.574 1.00 0.00 C ATOM 378 C ILE A 46 -2.859 -2.926 -1.978 1.00 0.00 C ATOM 379 O ILE A 46 -3.966 -3.291 -2.358 1.00 0.00 O ATOM 380 CB ILE A 46 -2.737 -0.829 -0.646 1.00 0.00 C ATOM 381 CG1 ILE A 46 -2.223 -0.182 0.630 1.00 0.00 C ATOM 382 CG2 ILE A 46 -4.164 -0.387 -0.888 1.00 0.00 C ATOM 383 CD1 ILE A 46 -2.322 1.324 0.601 1.00 0.00 C ATOM 0 H ILE A 46 -0.709 -2.073 0.162 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.425 -2.731 0.102 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.109 -0.509 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.790 -0.563 1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.183 -0.471 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.205 0.701 -0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.520 -0.805 -1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.797 -0.738 -0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.941 1.732 1.537 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.733 1.711 -0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.364 1.618 0.475 1.00 0.00 H new ATOM 395 N GLN A 47 -1.773 -3.013 -2.733 1.00 0.00 N ATOM 396 CA GLN A 47 -1.833 -3.463 -4.118 1.00 0.00 C ATOM 397 C GLN A 47 -2.109 -4.961 -4.188 1.00 0.00 C ATOM 398 O GLN A 47 -3.011 -5.401 -4.901 1.00 0.00 O ATOM 399 CB GLN A 47 -0.529 -3.132 -4.856 1.00 0.00 C ATOM 400 CG GLN A 47 -0.323 -1.648 -5.133 1.00 0.00 C ATOM 401 CD GLN A 47 -1.293 -1.096 -6.162 1.00 0.00 C ATOM 402 OE1 GLN A 47 -1.754 -1.817 -7.048 1.00 0.00 O ATOM 403 NE2 GLN A 47 -1.594 0.195 -6.071 1.00 0.00 N ATOM 0 H GLN A 47 -0.835 -2.777 -2.409 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.652 -2.935 -4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.311 -3.499 -4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.514 -3.672 -5.803 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.434 -1.092 -4.202 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.697 -1.487 -5.481 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.193 0.761 -5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.226 0.620 -6.749 1.00 0.00 H new ATOM 412 N ARG A 48 -1.346 -5.738 -3.421 1.00 0.00 N ATOM 413 CA ARG A 48 -1.485 -7.192 -3.430 1.00 0.00 C ATOM 414 C ARG A 48 -2.882 -7.629 -2.997 1.00 0.00 C ATOM 415 O ARG A 48 -3.382 -8.655 -3.451 1.00 0.00 O ATOM 416 CB ARG A 48 -0.391 -7.865 -2.578 1.00 0.00 C ATOM 417 CG ARG A 48 -0.229 -7.318 -1.175 1.00 0.00 C ATOM 418 CD ARG A 48 -1.107 -8.054 -0.181 1.00 0.00 C ATOM 419 NE ARG A 48 -0.736 -9.465 -0.045 1.00 0.00 N ATOM 420 CZ ARG A 48 0.184 -9.932 0.811 1.00 0.00 C ATOM 421 NH1 ARG A 48 0.929 -9.106 1.534 1.00 0.00 N ATOM 422 NH2 ARG A 48 0.381 -11.233 0.915 1.00 0.00 N ATOM 0 H ARG A 48 -0.628 -5.386 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.350 -7.525 -4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.611 -8.930 -2.511 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.562 -7.769 -3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.814 -7.401 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.480 -6.257 -1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.036 -7.567 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.148 -7.984 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.211 -10.140 -0.644 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.807 -8.097 1.444 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.624 -9.480 2.180 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.166 -11.879 0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.080 -11.593 1.565 1.00 0.00 H new ATOM 436 N ILE A 49 -3.526 -6.850 -2.137 1.00 0.00 N ATOM 437 CA ILE A 49 -4.874 -7.182 -1.703 1.00 0.00 C ATOM 438 C ILE A 49 -5.932 -6.634 -2.669 1.00 0.00 C ATOM 439 O ILE A 49 -6.883 -7.340 -3.017 1.00 0.00 O ATOM 440 CB ILE A 49 -5.155 -6.701 -0.262 1.00 0.00 C ATOM 441 CG1 ILE A 49 -6.605 -6.989 0.137 1.00 0.00 C ATOM 442 CG2 ILE A 49 -4.847 -5.231 -0.121 1.00 0.00 C ATOM 443 CD1 ILE A 49 -7.038 -8.414 -0.130 1.00 0.00 C ATOM 0 H ILE A 49 -3.142 -5.996 -1.732 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.941 -8.270 -1.709 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.501 -7.254 0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.730 -6.773 1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.263 -6.311 -0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.052 -4.913 0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.796 -5.056 -0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.470 -4.661 -0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.076 -8.543 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.946 -8.629 -1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.405 -9.099 0.434 1.00 0.00 H new ATOM 455 N TYR A 50 -5.755 -5.396 -3.116 1.00 0.00 N ATOM 456 CA TYR A 50 -6.737 -4.744 -3.978 1.00 0.00 C ATOM 457 C TYR A 50 -6.975 -5.571 -5.240 1.00 0.00 C ATOM 458 O TYR A 50 -8.109 -5.720 -5.701 1.00 0.00 O ATOM 459 CB TYR A 50 -6.249 -3.341 -4.349 1.00 0.00 C ATOM 460 CG TYR A 50 -7.339 -2.404 -4.822 1.00 0.00 C ATOM 461 CD1 TYR A 50 -8.253 -1.870 -3.922 1.00 0.00 C ATOM 462 CD2 TYR A 50 -7.447 -2.041 -6.159 1.00 0.00 C ATOM 463 CE1 TYR A 50 -9.243 -1.003 -4.339 1.00 0.00 C ATOM 464 CE2 TYR A 50 -8.436 -1.174 -6.584 1.00 0.00 C ATOM 465 CZ TYR A 50 -9.331 -0.657 -5.669 1.00 0.00 C ATOM 466 OH TYR A 50 -10.318 0.209 -6.088 1.00 0.00 O ATOM 0 H TYR A 50 -4.941 -4.822 -2.896 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.680 -4.663 -3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.758 -2.899 -3.482 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.496 -3.427 -5.132 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.188 -2.138 -2.878 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.747 -2.443 -6.877 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.945 -0.598 -3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.508 -0.902 -7.627 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.241 0.350 -7.055 1.00 0.00 H new ATOM 476 N GLU A 51 -5.898 -6.127 -5.776 1.00 0.00 N ATOM 477 CA GLU A 51 -5.972 -6.934 -6.983 1.00 0.00 C ATOM 478 C GLU A 51 -6.619 -8.297 -6.717 1.00 0.00 C ATOM 479 O GLU A 51 -7.415 -8.773 -7.525 1.00 0.00 O ATOM 480 CB GLU A 51 -4.573 -7.112 -7.578 1.00 0.00 C ATOM 481 CG GLU A 51 -3.960 -5.815 -8.088 1.00 0.00 C ATOM 482 CD GLU A 51 -4.616 -5.313 -9.362 1.00 0.00 C ATOM 483 OE1 GLU A 51 -5.842 -5.065 -9.362 1.00 0.00 O ATOM 484 OE2 GLU A 51 -3.907 -5.178 -10.383 1.00 0.00 O ATOM 0 H GLU A 51 -4.958 -6.033 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.604 -6.409 -7.699 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.917 -7.542 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.624 -7.828 -8.399 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.045 -5.050 -7.316 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.896 -5.968 -8.269 1.00 0.00 H new ATOM 491 N MET A 52 -6.307 -8.915 -5.577 1.00 0.00 N ATOM 492 CA MET A 52 -6.795 -10.271 -5.304 1.00 0.00 C ATOM 493 C MET A 52 -8.266 -10.275 -4.889 1.00 0.00 C ATOM 494 O MET A 52 -8.986 -11.234 -5.162 1.00 0.00 O ATOM 495 CB MET A 52 -5.951 -10.986 -4.236 1.00 0.00 C ATOM 496 CG MET A 52 -6.025 -10.369 -2.849 1.00 0.00 C ATOM 497 SD MET A 52 -5.224 -11.380 -1.587 1.00 0.00 S ATOM 498 CE MET A 52 -3.600 -11.608 -2.309 1.00 0.00 C ATOM 0 H MET A 52 -5.730 -8.510 -4.840 1.00 0.00 H new ATOM 0 HA MET A 52 -6.698 -10.820 -6.241 1.00 0.00 H new ATOM 0 HB2 MET A 52 -6.273 -12.025 -4.174 1.00 0.00 H new ATOM 0 HB3 MET A 52 -4.910 -10.994 -4.560 1.00 0.00 H new ATOM 0 HG2 MET A 52 -5.558 -9.385 -2.869 1.00 0.00 H new ATOM 0 HG3 MET A 52 -7.070 -10.220 -2.578 1.00 0.00 H new ATOM 0 HE1 MET A 52 -2.982 -12.200 -1.634 1.00 0.00 H new ATOM 0 HE2 MET A 52 -3.695 -12.126 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 52 -3.133 -10.636 -2.469 1.00 0.00 H new ATOM 508 N CYS A 53 -8.718 -9.214 -4.228 1.00 0.00 N ATOM 509 CA CYS A 53 -10.113 -9.133 -3.816 1.00 0.00 C ATOM 510 C CYS A 53 -10.945 -8.410 -4.874 1.00 0.00 C ATOM 511 O CYS A 53 -12.100 -8.061 -4.640 1.00 0.00 O ATOM 512 CB CYS A 53 -10.231 -8.425 -2.466 1.00 0.00 C ATOM 513 SG CYS A 53 -11.822 -8.670 -1.645 1.00 0.00 S ATOM 0 H CYS A 53 -8.147 -8.409 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.500 -10.147 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.437 -8.781 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.070 -7.357 -2.612 1.00 0.00 H new ATOM 0 HG CYS A 53 -12.779 -8.596 -2.522 1.00 0.00 H new ATOM 519 N ASP A 54 -10.339 -8.194 -6.039 1.00 0.00 N ATOM 520 CA ASP A 54 -11.015 -7.574 -7.181 1.00 0.00 C ATOM 521 C ASP A 54 -11.555 -6.186 -6.826 1.00 0.00 C ATOM 522 O ASP A 54 -12.766 -5.972 -6.752 1.00 0.00 O ATOM 523 CB ASP A 54 -12.137 -8.481 -7.704 1.00 0.00 C ATOM 524 CG ASP A 54 -12.779 -7.956 -8.977 1.00 0.00 C ATOM 525 OD1 ASP A 54 -12.144 -8.041 -10.049 1.00 0.00 O ATOM 526 OD2 ASP A 54 -13.929 -7.462 -8.908 1.00 0.00 O ATOM 0 H ASP A 54 -9.367 -8.443 -6.220 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.279 -7.447 -7.975 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.735 -9.477 -7.890 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.902 -8.585 -6.934 1.00 0.00 H new ATOM 531 N ARG A 55 -10.633 -5.265 -6.549 1.00 0.00 N ATOM 532 CA ARG A 55 -10.953 -3.849 -6.344 1.00 0.00 C ATOM 533 C ARG A 55 -11.928 -3.636 -5.185 1.00 0.00 C ATOM 534 O ARG A 55 -12.614 -2.613 -5.113 1.00 0.00 O ATOM 535 CB ARG A 55 -11.506 -3.251 -7.637 1.00 0.00 C ATOM 536 CG ARG A 55 -10.565 -3.446 -8.809 1.00 0.00 C ATOM 537 CD ARG A 55 -11.050 -2.730 -10.053 1.00 0.00 C ATOM 538 NE ARG A 55 -10.247 -3.087 -11.224 1.00 0.00 N ATOM 539 CZ ARG A 55 -10.163 -2.353 -12.333 1.00 0.00 C ATOM 540 NH1 ARG A 55 -10.765 -1.172 -12.404 1.00 0.00 N ATOM 541 NH2 ARG A 55 -9.460 -2.801 -13.364 1.00 0.00 N ATOM 0 H ARG A 55 -9.640 -5.478 -6.460 1.00 0.00 H new ATOM 0 HA ARG A 55 -10.030 -3.335 -6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.467 -3.711 -7.865 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.688 -2.186 -7.493 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.574 -3.079 -8.543 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.464 -4.511 -9.020 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.094 -2.983 -10.236 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.006 -1.652 -9.895 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.716 -3.957 -11.189 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.296 -0.821 -11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.697 -0.615 -13.256 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.987 -3.703 -13.306 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.392 -2.244 -14.216 1.00 0.00 H new ATOM 555 N ASN A 56 -11.974 -4.592 -4.267 1.00 0.00 N ATOM 556 CA ASN A 56 -12.844 -4.490 -3.104 1.00 0.00 C ATOM 557 C ASN A 56 -12.100 -3.847 -1.941 1.00 0.00 C ATOM 558 O ASN A 56 -11.181 -4.437 -1.364 1.00 0.00 O ATOM 559 CB ASN A 56 -13.372 -5.865 -2.707 1.00 0.00 C ATOM 560 CG ASN A 56 -14.323 -5.806 -1.529 1.00 0.00 C ATOM 561 OD1 ASN A 56 -15.007 -4.803 -1.316 1.00 0.00 O ATOM 562 ND2 ASN A 56 -14.383 -6.880 -0.760 1.00 0.00 N ATOM 0 H ASN A 56 -11.419 -5.447 -4.305 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.694 -3.859 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -13.882 -6.314 -3.559 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -12.533 -6.515 -2.459 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.012 -6.898 0.043 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -13.800 -7.691 -0.970 1.00 0.00 H new ATOM 569 N VAL A 57 -12.513 -2.639 -1.595 1.00 0.00 N ATOM 570 CA VAL A 57 -11.806 -1.834 -0.610 1.00 0.00 C ATOM 571 C VAL A 57 -11.984 -2.380 0.806 1.00 0.00 C ATOM 572 O VAL A 57 -11.111 -2.202 1.654 1.00 0.00 O ATOM 573 CB VAL A 57 -12.276 -0.363 -0.666 1.00 0.00 C ATOM 574 CG1 VAL A 57 -11.485 0.507 0.301 1.00 0.00 C ATOM 575 CG2 VAL A 57 -12.159 0.172 -2.083 1.00 0.00 C ATOM 0 H VAL A 57 -13.342 -2.190 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.746 -1.883 -0.860 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.322 -0.330 -0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.839 1.536 0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -11.621 0.138 1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.427 0.471 0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.493 1.209 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.120 0.117 -2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.780 -0.426 -2.750 1.00 0.00 H new ATOM 585 N SER A 58 -13.095 -3.064 1.057 1.00 0.00 N ATOM 586 CA SER A 58 -13.382 -3.563 2.395 1.00 0.00 C ATOM 587 C SER A 58 -12.330 -4.582 2.842 1.00 0.00 C ATOM 588 O SER A 58 -11.766 -4.458 3.930 1.00 0.00 O ATOM 589 CB SER A 58 -14.788 -4.162 2.461 1.00 0.00 C ATOM 590 OG SER A 58 -14.963 -5.163 1.477 1.00 0.00 O ATOM 0 H SER A 58 -13.805 -3.284 0.358 1.00 0.00 H new ATOM 0 HA SER A 58 -13.341 -2.719 3.084 1.00 0.00 H new ATOM 0 HB2 SER A 58 -14.959 -4.587 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 58 -15.529 -3.375 2.319 1.00 0.00 H new ATOM 0 HG SER A 58 -15.081 -4.742 0.600 1.00 0.00 H new ATOM 596 N GLU A 59 -12.052 -5.576 1.999 1.00 0.00 N ATOM 597 CA GLU A 59 -11.029 -6.565 2.324 1.00 0.00 C ATOM 598 C GLU A 59 -9.656 -5.928 2.275 1.00 0.00 C ATOM 599 O GLU A 59 -8.803 -6.236 3.096 1.00 0.00 O ATOM 600 CB GLU A 59 -11.074 -7.765 1.371 1.00 0.00 C ATOM 601 CG GLU A 59 -10.093 -8.887 1.726 1.00 0.00 C ATOM 602 CD GLU A 59 -10.419 -9.556 3.049 1.00 0.00 C ATOM 603 OE1 GLU A 59 -11.444 -10.263 3.124 1.00 0.00 O ATOM 604 OE2 GLU A 59 -9.647 -9.391 4.016 1.00 0.00 O ATOM 0 H GLU A 59 -12.513 -5.716 1.100 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.232 -6.928 3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.086 -8.171 1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -10.862 -7.419 0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -10.102 -9.635 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.083 -8.480 1.769 1.00 0.00 H new ATOM 611 N THR A 60 -9.450 -5.028 1.319 1.00 0.00 N ATOM 612 CA THR A 60 -8.180 -4.331 1.212 1.00 0.00 C ATOM 613 C THR A 60 -7.847 -3.639 2.527 1.00 0.00 C ATOM 614 O THR A 60 -6.782 -3.845 3.091 1.00 0.00 O ATOM 615 CB THR A 60 -8.181 -3.300 0.072 1.00 0.00 C ATOM 616 OG1 THR A 60 -8.585 -3.930 -1.151 1.00 0.00 O ATOM 617 CG2 THR A 60 -6.792 -2.704 -0.107 1.00 0.00 C ATOM 0 H THR A 60 -10.141 -4.768 0.615 1.00 0.00 H new ATOM 0 HA THR A 60 -7.420 -5.079 0.986 1.00 0.00 H new ATOM 0 HB THR A 60 -8.881 -2.504 0.326 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.554 -4.078 -1.138 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.810 -1.976 -0.918 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.486 -2.211 0.816 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.084 -3.497 -0.347 1.00 0.00 H new ATOM 625 N ALA A 61 -8.790 -2.858 3.029 1.00 0.00 N ATOM 626 CA ALA A 61 -8.615 -2.150 4.286 1.00 0.00 C ATOM 627 C ALA A 61 -8.430 -3.122 5.446 1.00 0.00 C ATOM 628 O ALA A 61 -7.554 -2.936 6.287 1.00 0.00 O ATOM 629 CB ALA A 61 -9.817 -1.264 4.542 1.00 0.00 C ATOM 0 H ALA A 61 -9.692 -2.698 2.580 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.716 -1.538 4.212 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.684 -0.734 5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.916 -0.543 3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.717 -1.877 4.594 1.00 0.00 H new ATOM 635 N ARG A 62 -9.248 -4.169 5.477 1.00 0.00 N ATOM 636 CA ARG A 62 -9.214 -5.137 6.571 1.00 0.00 C ATOM 637 C ARG A 62 -7.878 -5.875 6.572 1.00 0.00 C ATOM 638 O ARG A 62 -7.271 -6.089 7.620 1.00 0.00 O ATOM 639 CB ARG A 62 -10.368 -6.141 6.432 1.00 0.00 C ATOM 640 CG ARG A 62 -10.968 -6.596 7.762 1.00 0.00 C ATOM 641 CD ARG A 62 -9.958 -7.321 8.641 1.00 0.00 C ATOM 642 NE ARG A 62 -9.522 -8.591 8.062 1.00 0.00 N ATOM 643 CZ ARG A 62 -8.397 -9.221 8.406 1.00 0.00 C ATOM 644 NH1 ARG A 62 -7.567 -8.667 9.280 1.00 0.00 N ATOM 645 NH2 ARG A 62 -8.100 -10.394 7.864 1.00 0.00 N ATOM 0 H ARG A 62 -9.943 -4.370 4.758 1.00 0.00 H new ATOM 0 HA ARG A 62 -9.327 -4.603 7.514 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.155 -5.691 5.827 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -10.010 -7.016 5.890 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.354 -5.729 8.298 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -11.815 -7.255 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -9.091 -6.680 8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -10.399 -7.504 9.621 1.00 0.00 H new ATOM 0 HE ARG A 62 -10.114 -9.022 7.352 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -7.789 -7.759 9.689 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.707 -9.149 9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -8.732 -10.816 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.240 -10.875 8.128 1.00 0.00 H new ATOM 659 N ARG A 63 -7.418 -6.226 5.382 1.00 0.00 N ATOM 660 CA ARG A 63 -6.184 -6.975 5.214 1.00 0.00 C ATOM 661 C ARG A 63 -4.983 -6.039 5.328 1.00 0.00 C ATOM 662 O ARG A 63 -3.840 -6.479 5.442 1.00 0.00 O ATOM 663 CB ARG A 63 -6.215 -7.687 3.861 1.00 0.00 C ATOM 664 CG ARG A 63 -5.134 -8.733 3.658 1.00 0.00 C ATOM 665 CD ARG A 63 -5.528 -9.676 2.533 1.00 0.00 C ATOM 666 NE ARG A 63 -4.474 -10.620 2.186 1.00 0.00 N ATOM 667 CZ ARG A 63 -4.296 -11.795 2.796 1.00 0.00 C ATOM 668 NH1 ARG A 63 -5.100 -12.166 3.787 1.00 0.00 N ATOM 669 NH2 ARG A 63 -3.326 -12.611 2.405 1.00 0.00 N ATOM 0 H ARG A 63 -7.889 -6.000 4.506 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.090 -7.725 6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -7.188 -8.164 3.742 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.128 -6.939 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -4.187 -8.248 3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -4.983 -9.296 4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -6.421 -10.228 2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -5.789 -9.091 1.651 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.834 -10.369 1.433 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -5.858 -11.552 4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.959 -13.064 4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.712 -12.342 1.636 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.194 -13.507 2.874 1.00 0.00 H new ATOM 683 N LEU A 64 -5.261 -4.741 5.279 1.00 0.00 N ATOM 684 CA LEU A 64 -4.264 -3.714 5.565 1.00 0.00 C ATOM 685 C LEU A 64 -4.279 -3.389 7.059 1.00 0.00 C ATOM 686 O LEU A 64 -3.436 -2.636 7.550 1.00 0.00 O ATOM 687 CB LEU A 64 -4.544 -2.438 4.741 1.00 0.00 C ATOM 688 CG LEU A 64 -3.765 -2.302 3.421 1.00 0.00 C ATOM 689 CD1 LEU A 64 -2.311 -1.966 3.701 1.00 0.00 C ATOM 690 CD2 LEU A 64 -3.859 -3.579 2.614 1.00 0.00 C ATOM 0 H LEU A 64 -6.181 -4.371 5.041 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.280 -4.091 5.286 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.610 -2.402 4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.320 -1.571 5.363 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.208 -1.492 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.771 -1.873 2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.254 -1.024 4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.863 -2.760 4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.302 -3.464 1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.439 -4.404 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.904 -3.790 2.387 1.00 0.00 H new ATOM 702 N ASN A 65 -5.256 -3.976 7.763 1.00 0.00 N ATOM 703 CA ASN A 65 -5.462 -3.761 9.191 1.00 0.00 C ATOM 704 C ASN A 65 -5.724 -2.282 9.434 1.00 0.00 C ATOM 705 O ASN A 65 -5.341 -1.707 10.457 1.00 0.00 O ATOM 706 CB ASN A 65 -4.246 -4.250 9.977 1.00 0.00 C ATOM 707 CG ASN A 65 -4.540 -4.447 11.445 1.00 0.00 C ATOM 708 OD1 ASN A 65 -5.656 -4.791 11.836 1.00 0.00 O ATOM 709 ND2 ASN A 65 -3.536 -4.229 12.265 1.00 0.00 N ATOM 0 H ASN A 65 -5.930 -4.619 7.347 1.00 0.00 H new ATOM 0 HA ASN A 65 -6.325 -4.331 9.535 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.898 -5.191 9.551 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.434 -3.531 9.867 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.665 -4.344 13.270 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.628 -3.945 11.896 1.00 0.00 H new ATOM 716 N MET A 66 -6.431 -1.690 8.489 1.00 0.00 N ATOM 717 CA MET A 66 -6.523 -0.253 8.376 1.00 0.00 C ATOM 718 C MET A 66 -7.940 0.188 7.999 1.00 0.00 C ATOM 719 O MET A 66 -8.734 -0.591 7.474 1.00 0.00 O ATOM 720 CB MET A 66 -5.484 0.183 7.336 1.00 0.00 C ATOM 721 CG MET A 66 -5.631 1.596 6.839 1.00 0.00 C ATOM 722 SD MET A 66 -6.285 1.649 5.171 1.00 0.00 S ATOM 723 CE MET A 66 -4.771 1.868 4.256 1.00 0.00 C ATOM 0 H MET A 66 -6.958 -2.197 7.778 1.00 0.00 H new ATOM 0 HA MET A 66 -6.315 0.225 9.333 1.00 0.00 H new ATOM 0 HB2 MET A 66 -4.490 0.068 7.768 1.00 0.00 H new ATOM 0 HB3 MET A 66 -5.541 -0.493 6.483 1.00 0.00 H new ATOM 0 HG2 MET A 66 -6.292 2.149 7.506 1.00 0.00 H new ATOM 0 HG3 MET A 66 -4.662 2.094 6.866 1.00 0.00 H new ATOM 0 HE1 MET A 66 -4.983 2.384 3.319 1.00 0.00 H new ATOM 0 HE2 MET A 66 -4.072 2.460 4.846 1.00 0.00 H new ATOM 0 HE3 MET A 66 -4.331 0.894 4.042 1.00 0.00 H new ATOM 733 N HIS A 67 -8.250 1.437 8.309 1.00 0.00 N ATOM 734 CA HIS A 67 -9.567 2.007 8.066 1.00 0.00 C ATOM 735 C HIS A 67 -9.717 2.469 6.617 1.00 0.00 C ATOM 736 O HIS A 67 -8.750 2.905 6.002 1.00 0.00 O ATOM 737 CB HIS A 67 -9.759 3.186 9.004 1.00 0.00 C ATOM 738 CG HIS A 67 -10.898 3.015 9.959 1.00 0.00 C ATOM 739 ND1 HIS A 67 -11.427 4.054 10.692 1.00 0.00 N ATOM 740 CD2 HIS A 67 -11.607 1.914 10.307 1.00 0.00 C ATOM 741 CE1 HIS A 67 -12.409 3.602 11.447 1.00 0.00 C ATOM 742 NE2 HIS A 67 -12.540 2.307 11.232 1.00 0.00 N ATOM 0 H HIS A 67 -7.592 2.088 8.738 1.00 0.00 H new ATOM 0 HA HIS A 67 -10.323 1.243 8.248 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -8.841 3.341 9.571 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -9.924 4.086 8.412 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -11.464 0.913 9.927 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -13.005 4.192 12.127 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -13.224 1.697 11.681 1.00 0.00 H new ATOM 751 N ARG A 68 -10.941 2.422 6.090 1.00 0.00 N ATOM 752 CA ARG A 68 -11.185 2.769 4.688 1.00 0.00 C ATOM 753 C ARG A 68 -10.882 4.236 4.411 1.00 0.00 C ATOM 754 O ARG A 68 -10.594 4.604 3.278 1.00 0.00 O ATOM 755 CB ARG A 68 -12.620 2.449 4.260 1.00 0.00 C ATOM 756 CG ARG A 68 -12.871 0.973 4.012 1.00 0.00 C ATOM 757 CD ARG A 68 -13.107 0.209 5.302 1.00 0.00 C ATOM 758 NE ARG A 68 -14.439 0.463 5.852 1.00 0.00 N ATOM 759 CZ ARG A 68 -15.019 -0.312 6.764 1.00 0.00 C ATOM 760 NH1 ARG A 68 -14.333 -1.291 7.337 1.00 0.00 N ATOM 761 NH2 ARG A 68 -16.272 -0.077 7.137 1.00 0.00 N ATOM 0 H ARG A 68 -11.775 2.149 6.609 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.505 2.154 4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.306 2.800 5.031 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.851 3.005 3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -13.736 0.858 3.359 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -12.017 0.544 3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -12.988 -0.859 5.118 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -12.352 0.492 6.035 1.00 0.00 H new ATOM 0 HE ARG A 68 -14.951 1.279 5.517 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -13.359 -1.451 7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -14.779 -1.885 8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -16.790 0.698 6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -16.716 -0.672 7.837 1.00 0.00 H new ATOM 775 N ARG A 69 -10.943 5.068 5.447 1.00 0.00 N ATOM 776 CA ARG A 69 -10.599 6.483 5.311 1.00 0.00 C ATOM 777 C ARG A 69 -9.152 6.629 4.862 1.00 0.00 C ATOM 778 O ARG A 69 -8.783 7.596 4.196 1.00 0.00 O ATOM 779 CB ARG A 69 -10.803 7.217 6.637 1.00 0.00 C ATOM 780 CG ARG A 69 -12.237 7.193 7.128 1.00 0.00 C ATOM 781 CD ARG A 69 -13.179 7.825 6.116 1.00 0.00 C ATOM 782 NE ARG A 69 -14.573 7.717 6.528 1.00 0.00 N ATOM 783 CZ ARG A 69 -15.603 8.126 5.792 1.00 0.00 C ATOM 784 NH1 ARG A 69 -15.404 8.659 4.590 1.00 0.00 N ATOM 785 NH2 ARG A 69 -16.835 7.998 6.261 1.00 0.00 N ATOM 0 H ARG A 69 -11.226 4.790 6.387 1.00 0.00 H new ATOM 0 HA ARG A 69 -11.255 6.925 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -10.161 6.768 7.394 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -10.484 8.253 6.522 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -12.541 6.164 7.318 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.308 7.726 8.076 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -12.920 8.876 5.986 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.048 7.342 5.148 1.00 0.00 H new ATOM 0 HE ARG A 69 -14.771 7.302 7.438 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -14.456 8.757 4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -16.199 8.970 4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -16.990 7.588 7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -17.629 8.310 5.701 1.00 0.00 H new ATOM 799 N THR A 70 -8.343 5.658 5.248 1.00 0.00 N ATOM 800 CA THR A 70 -6.955 5.602 4.853 1.00 0.00 C ATOM 801 C THR A 70 -6.821 4.953 3.475 1.00 0.00 C ATOM 802 O THR A 70 -6.245 5.538 2.562 1.00 0.00 O ATOM 803 CB THR A 70 -6.142 4.840 5.914 1.00 0.00 C ATOM 804 OG1 THR A 70 -6.504 5.314 7.218 1.00 0.00 O ATOM 805 CG2 THR A 70 -4.646 5.036 5.707 1.00 0.00 C ATOM 0 H THR A 70 -8.636 4.886 5.846 1.00 0.00 H new ATOM 0 HA THR A 70 -6.558 6.615 4.782 1.00 0.00 H new ATOM 0 HB THR A 70 -6.366 3.777 5.821 1.00 0.00 H new ATOM 0 HG1 THR A 70 -5.989 4.830 7.897 1.00 0.00 H new ATOM 0 HG21 THR A 70 -4.098 4.486 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 70 -4.364 4.666 4.721 1.00 0.00 H new ATOM 0 HG23 THR A 70 -4.404 6.096 5.780 1.00 0.00 H new ATOM 813 N LEU A 71 -7.399 3.763 3.328 1.00 0.00 N ATOM 814 CA LEU A 71 -7.333 2.993 2.081 1.00 0.00 C ATOM 815 C LEU A 71 -7.832 3.829 0.895 1.00 0.00 C ATOM 816 O LEU A 71 -7.140 3.969 -0.114 1.00 0.00 O ATOM 817 CB LEU A 71 -8.192 1.724 2.229 1.00 0.00 C ATOM 818 CG LEU A 71 -7.718 0.460 1.484 1.00 0.00 C ATOM 819 CD1 LEU A 71 -7.505 0.729 0.004 1.00 0.00 C ATOM 820 CD2 LEU A 71 -6.451 -0.116 2.114 1.00 0.00 C ATOM 0 H LEU A 71 -7.928 3.302 4.069 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.296 2.719 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.261 1.485 3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.201 1.958 1.889 1.00 0.00 H new ATOM 0 HG LEU A 71 -8.511 -0.282 1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.171 -0.185 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.442 1.061 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.749 1.504 -0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.144 -1.006 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.655 0.627 2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.649 -0.381 3.153 1.00 0.00 H new ATOM 832 N GLN A 72 -9.021 4.398 1.040 1.00 0.00 N ATOM 833 CA GLN A 72 -9.646 5.182 -0.025 1.00 0.00 C ATOM 834 C GLN A 72 -8.813 6.397 -0.386 1.00 0.00 C ATOM 835 O GLN A 72 -8.582 6.654 -1.557 1.00 0.00 O ATOM 836 CB GLN A 72 -11.053 5.616 0.384 1.00 0.00 C ATOM 837 CG GLN A 72 -12.102 4.532 0.205 1.00 0.00 C ATOM 838 CD GLN A 72 -12.346 4.203 -1.254 1.00 0.00 C ATOM 839 OE1 GLN A 72 -11.695 3.332 -1.827 1.00 0.00 O ATOM 840 NE2 GLN A 72 -13.284 4.905 -1.863 1.00 0.00 N ATOM 0 H GLN A 72 -9.579 4.332 1.891 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.711 4.544 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -11.039 5.927 1.429 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -11.340 6.488 -0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.784 3.631 0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -13.037 4.855 0.664 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.801 5.619 -1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.492 4.733 -2.847 1.00 0.00 H new ATOM 849 N ARG A 73 -8.352 7.126 0.616 1.00 0.00 N ATOM 850 CA ARG A 73 -7.570 8.335 0.383 1.00 0.00 C ATOM 851 C ARG A 73 -6.236 8.007 -0.289 1.00 0.00 C ATOM 852 O ARG A 73 -5.720 8.790 -1.085 1.00 0.00 O ATOM 853 CB ARG A 73 -7.357 9.058 1.709 1.00 0.00 C ATOM 854 CG ARG A 73 -6.520 10.320 1.619 1.00 0.00 C ATOM 855 CD ARG A 73 -6.737 11.174 2.850 1.00 0.00 C ATOM 856 NE ARG A 73 -5.705 12.191 3.026 1.00 0.00 N ATOM 857 CZ ARG A 73 -5.482 12.816 4.180 1.00 0.00 C ATOM 858 NH1 ARG A 73 -6.239 12.554 5.242 1.00 0.00 N ATOM 859 NH2 ARG A 73 -4.500 13.700 4.280 1.00 0.00 N ATOM 0 H ARG A 73 -8.504 6.904 1.600 1.00 0.00 H new ATOM 0 HA ARG A 73 -8.117 8.990 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -8.330 9.314 2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.880 8.372 2.408 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -5.465 10.061 1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.789 10.882 0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -7.710 11.660 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -6.762 10.533 3.731 1.00 0.00 H new ATOM 0 HE ARG A 73 -5.125 12.435 2.223 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -6.994 11.872 5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -6.064 13.035 6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -3.912 13.903 3.471 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -4.332 14.177 5.166 1.00 0.00 H new ATOM 873 N ILE A 74 -5.700 6.839 0.027 1.00 0.00 N ATOM 874 CA ILE A 74 -4.478 6.346 -0.599 1.00 0.00 C ATOM 875 C ILE A 74 -4.715 6.038 -2.080 1.00 0.00 C ATOM 876 O ILE A 74 -3.934 6.449 -2.941 1.00 0.00 O ATOM 877 CB ILE A 74 -3.967 5.092 0.145 1.00 0.00 C ATOM 878 CG1 ILE A 74 -3.437 5.491 1.525 1.00 0.00 C ATOM 879 CG2 ILE A 74 -2.888 4.372 -0.650 1.00 0.00 C ATOM 880 CD1 ILE A 74 -3.192 4.317 2.445 1.00 0.00 C ATOM 0 H ILE A 74 -6.096 6.206 0.722 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.716 7.123 -0.534 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.802 4.402 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.506 6.044 1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -4.150 6.168 1.996 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.552 3.495 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -3.293 4.060 -1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -2.045 5.044 -0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.818 4.678 3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.125 3.776 2.600 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.456 3.650 1.996 1.00 0.00 H new ATOM 892 N LEU A 75 -5.808 5.336 -2.370 1.00 0.00 N ATOM 893 CA LEU A 75 -6.194 5.037 -3.750 1.00 0.00 C ATOM 894 C LEU A 75 -6.544 6.324 -4.491 1.00 0.00 C ATOM 895 O LEU A 75 -6.086 6.567 -5.611 1.00 0.00 O ATOM 896 CB LEU A 75 -7.418 4.115 -3.776 1.00 0.00 C ATOM 897 CG LEU A 75 -7.291 2.805 -3.001 1.00 0.00 C ATOM 898 CD1 LEU A 75 -8.634 2.100 -2.943 1.00 0.00 C ATOM 899 CD2 LEU A 75 -6.247 1.903 -3.636 1.00 0.00 C ATOM 0 H LEU A 75 -6.445 4.962 -1.667 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.351 4.545 -4.235 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.271 4.666 -3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.646 3.878 -4.815 1.00 0.00 H new ATOM 0 HG LEU A 75 -6.970 3.035 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.532 1.167 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.360 2.741 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -8.976 1.884 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.173 0.976 -3.068 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -6.537 1.678 -4.662 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.281 2.407 -3.634 1.00 0.00 H new ATOM 911 N ALA A 76 -7.349 7.148 -3.829 1.00 0.00 N ATOM 912 CA ALA A 76 -7.898 8.369 -4.408 1.00 0.00 C ATOM 913 C ALA A 76 -6.827 9.428 -4.635 1.00 0.00 C ATOM 914 O ALA A 76 -7.073 10.445 -5.282 1.00 0.00 O ATOM 915 CB ALA A 76 -8.990 8.910 -3.497 1.00 0.00 C ATOM 0 H ALA A 76 -7.642 6.985 -2.866 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.315 8.123 -5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.403 9.823 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.781 8.167 -3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.570 9.129 -2.515 1.00 0.00 H new