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 -54:sc= -0.988! USER MOD Set 1.2: A 60 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 45 HIS : no HD1:sc= -2.04! X(o=-2!,f=-1.6) USER MOD Single : A 47 GLN : amide:sc= -0.856 X(o=-0.86,f=-1.1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -164:sc= -0.0784 (180deg=-0.483) USER MOD Single : A 56 ASN : amide:sc= -0.724 K(o=-0.72,f=-9!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 65 ASN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 66 MET CE :methyl -176:sc= -5.38! (180deg=-5.44!) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.0631 USER MOD Single : A 72 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 279 N VAL A 41 5.710 0.320 1.936 1.00 0.00 N ATOM 280 CA VAL A 41 5.453 -0.972 2.568 1.00 0.00 C ATOM 281 C VAL A 41 3.952 -1.223 2.656 1.00 0.00 C ATOM 282 O VAL A 41 3.479 -2.330 2.382 1.00 0.00 O ATOM 283 CB VAL A 41 6.077 -1.060 3.982 1.00 0.00 C ATOM 284 CG1 VAL A 41 5.703 -2.372 4.663 1.00 0.00 C ATOM 285 CG2 VAL A 41 7.589 -0.912 3.912 1.00 0.00 C ATOM 0 HA VAL A 41 5.921 -1.736 1.947 1.00 0.00 H new ATOM 0 HB VAL A 41 5.675 -0.240 4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.154 -2.409 5.655 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.619 -2.438 4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.068 -3.208 4.067 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.008 -0.977 4.916 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.004 -1.708 3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.840 0.055 3.476 1.00 0.00 H new ATOM 295 N ARG A 42 3.202 -0.186 3.020 1.00 0.00 N ATOM 296 CA ARG A 42 1.750 -0.283 3.067 1.00 0.00 C ATOM 297 C ARG A 42 1.187 -0.451 1.666 1.00 0.00 C ATOM 298 O ARG A 42 0.391 -1.352 1.417 1.00 0.00 O ATOM 299 CB ARG A 42 1.135 0.958 3.704 1.00 0.00 C ATOM 300 CG ARG A 42 1.498 1.146 5.161 1.00 0.00 C ATOM 301 CD ARG A 42 0.670 2.257 5.776 1.00 0.00 C ATOM 302 NE ARG A 42 0.813 3.519 5.045 1.00 0.00 N ATOM 303 CZ ARG A 42 0.362 4.695 5.486 1.00 0.00 C ATOM 304 NH1 ARG A 42 -0.252 4.780 6.660 1.00 0.00 N ATOM 305 NH2 ARG A 42 0.524 5.787 4.751 1.00 0.00 N ATOM 0 H ARG A 42 3.575 0.726 3.285 1.00 0.00 H new ATOM 0 HA ARG A 42 1.498 -1.153 3.673 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.454 1.837 3.144 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.050 0.900 3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.332 0.217 5.706 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.558 1.383 5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.379 1.962 5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.972 2.403 6.813 1.00 0.00 H new ATOM 0 HE ARG A 42 1.287 3.497 4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.381 3.944 7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.595 5.681 6.992 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.994 5.729 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.179 6.685 5.089 1.00 0.00 H new ATOM 319 N TRP A 43 1.643 0.398 0.747 1.00 0.00 N ATOM 320 CA TRP A 43 1.160 0.394 -0.629 1.00 0.00 C ATOM 321 C TRP A 43 1.327 -0.980 -1.267 1.00 0.00 C ATOM 322 O TRP A 43 0.437 -1.459 -1.969 1.00 0.00 O ATOM 323 CB TRP A 43 1.899 1.446 -1.459 1.00 0.00 C ATOM 324 CG TRP A 43 0.995 2.486 -2.054 1.00 0.00 C ATOM 325 CD1 TRP A 43 1.252 3.819 -2.186 1.00 0.00 C ATOM 326 CD2 TRP A 43 -0.324 2.284 -2.575 1.00 0.00 C ATOM 327 NE1 TRP A 43 0.193 4.447 -2.788 1.00 0.00 N ATOM 328 CE2 TRP A 43 -0.789 3.531 -3.028 1.00 0.00 C ATOM 329 CE3 TRP A 43 -1.152 1.173 -2.712 1.00 0.00 C ATOM 330 CZ2 TRP A 43 -2.043 3.694 -3.597 1.00 0.00 C ATOM 331 CZ3 TRP A 43 -2.397 1.337 -3.273 1.00 0.00 C ATOM 332 CH2 TRP A 43 -2.830 2.587 -3.711 1.00 0.00 C ATOM 0 H TRP A 43 2.354 1.104 0.936 1.00 0.00 H new ATOM 0 HA TRP A 43 0.098 0.637 -0.609 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.640 1.938 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.443 0.947 -2.261 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.159 4.309 -1.863 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.147 5.439 -3.019 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.822 0.199 -2.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.383 4.661 -3.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -3.050 0.483 -3.376 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.812 2.681 -4.151 1.00 0.00 H new ATOM 343 N GLU A 44 2.463 -1.614 -1.003 1.00 0.00 N ATOM 344 CA GLU A 44 2.727 -2.959 -1.496 1.00 0.00 C ATOM 345 C GLU A 44 1.636 -3.924 -1.041 1.00 0.00 C ATOM 346 O GLU A 44 1.208 -4.800 -1.795 1.00 0.00 O ATOM 347 CB GLU A 44 4.087 -3.446 -0.994 1.00 0.00 C ATOM 348 CG GLU A 44 4.392 -4.884 -1.372 1.00 0.00 C ATOM 349 CD GLU A 44 5.670 -5.385 -0.745 1.00 0.00 C ATOM 350 OE1 GLU A 44 5.667 -5.660 0.472 1.00 0.00 O ATOM 351 OE2 GLU A 44 6.676 -5.524 -1.469 1.00 0.00 O ATOM 0 H GLU A 44 3.220 -1.215 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 44 2.735 -2.928 -2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.867 -2.800 -1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.121 -3.349 0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.564 -5.522 -1.062 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.467 -4.964 -2.456 1.00 0.00 H new ATOM 358 N HIS A 45 1.163 -3.733 0.184 1.00 0.00 N ATOM 359 CA HIS A 45 0.174 -4.618 0.760 1.00 0.00 C ATOM 360 C HIS A 45 -1.184 -4.288 0.171 1.00 0.00 C ATOM 361 O HIS A 45 -1.987 -5.178 -0.080 1.00 0.00 O ATOM 362 CB HIS A 45 0.154 -4.460 2.286 1.00 0.00 C ATOM 363 CG HIS A 45 -0.393 -5.642 3.029 1.00 0.00 C ATOM 364 ND1 HIS A 45 0.368 -6.380 3.907 1.00 0.00 N ATOM 365 CD2 HIS A 45 -1.628 -6.204 3.042 1.00 0.00 C ATOM 366 CE1 HIS A 45 -0.365 -7.344 4.422 1.00 0.00 C ATOM 367 NE2 HIS A 45 -1.582 -7.263 3.917 1.00 0.00 N ATOM 0 H HIS A 45 1.453 -2.969 0.795 1.00 0.00 H new ATOM 0 HA HIS A 45 0.424 -5.654 0.529 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.170 -4.269 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.440 -3.582 2.539 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.486 -5.880 2.472 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.027 -8.079 5.138 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.360 -7.884 4.139 1.00 0.00 H new ATOM 376 N ILE A 46 -1.408 -3.000 -0.074 1.00 0.00 N ATOM 377 CA ILE A 46 -2.664 -2.523 -0.643 1.00 0.00 C ATOM 378 C ILE A 46 -2.870 -3.088 -2.041 1.00 0.00 C ATOM 379 O ILE A 46 -3.983 -3.429 -2.426 1.00 0.00 O ATOM 380 CB ILE A 46 -2.703 -0.982 -0.724 1.00 0.00 C ATOM 381 CG1 ILE A 46 -2.253 -0.354 0.584 1.00 0.00 C ATOM 382 CG2 ILE A 46 -4.098 -0.498 -1.055 1.00 0.00 C ATOM 383 CD1 ILE A 46 -2.349 1.148 0.576 1.00 0.00 C ATOM 0 H ILE A 46 -0.729 -2.263 0.115 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.461 -2.864 0.018 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.018 -0.680 -1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.861 -0.748 1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.222 -0.646 0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.103 0.591 -1.107 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.407 -0.909 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.791 -0.827 -0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.014 1.539 1.537 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.719 1.549 -0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.383 1.446 0.404 1.00 0.00 H new ATOM 395 N GLN A 47 -1.781 -3.223 -2.779 1.00 0.00 N ATOM 396 CA GLN A 47 -1.852 -3.666 -4.162 1.00 0.00 C ATOM 397 C GLN A 47 -2.188 -5.146 -4.217 1.00 0.00 C ATOM 398 O GLN A 47 -3.113 -5.562 -4.911 1.00 0.00 O ATOM 399 CB GLN A 47 -0.529 -3.412 -4.894 1.00 0.00 C ATOM 400 CG GLN A 47 -0.210 -1.941 -5.135 1.00 0.00 C ATOM 401 CD GLN A 47 -1.271 -1.227 -5.960 1.00 0.00 C ATOM 402 OE1 GLN A 47 -1.984 -1.846 -6.747 1.00 0.00 O ATOM 403 NE2 GLN A 47 -1.353 0.089 -5.814 1.00 0.00 N ATOM 0 H GLN A 47 -0.837 -3.032 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.636 -3.094 -4.659 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.282 -3.856 -4.317 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.556 -3.927 -5.854 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.105 -1.436 -4.175 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.751 -1.862 -5.644 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.744 0.567 -5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.025 0.622 -6.365 1.00 0.00 H new ATOM 412 N ARG A 48 -1.446 -5.932 -3.445 1.00 0.00 N ATOM 413 CA ARG A 48 -1.606 -7.378 -3.448 1.00 0.00 C ATOM 414 C ARG A 48 -3.007 -7.787 -2.992 1.00 0.00 C ATOM 415 O ARG A 48 -3.509 -8.834 -3.384 1.00 0.00 O ATOM 416 CB ARG A 48 -0.517 -8.039 -2.584 1.00 0.00 C ATOM 417 CG ARG A 48 -0.498 -7.590 -1.134 1.00 0.00 C ATOM 418 CD ARG A 48 -1.456 -8.403 -0.281 1.00 0.00 C ATOM 419 NE ARG A 48 -0.943 -9.748 -0.017 1.00 0.00 N ATOM 420 CZ ARG A 48 -1.283 -10.847 -0.698 1.00 0.00 C ATOM 421 NH1 ARG A 48 -2.170 -10.792 -1.686 1.00 0.00 N ATOM 422 NH2 ARG A 48 -0.718 -12.006 -0.387 1.00 0.00 N ATOM 0 H ARG A 48 -0.727 -5.589 -2.808 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.489 -7.731 -4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.655 -9.120 -2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.456 -7.830 -3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.513 -7.685 -0.737 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.765 -6.535 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.628 -7.888 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.420 -8.474 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.274 -9.855 0.746 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.602 -9.902 -1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.419 -11.640 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.031 -12.053 0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.970 -12.850 -0.900 1.00 0.00 H new ATOM 436 N ILE A 49 -3.636 -6.974 -2.151 1.00 0.00 N ATOM 437 CA ILE A 49 -4.999 -7.268 -1.726 1.00 0.00 C ATOM 438 C ILE A 49 -6.022 -6.710 -2.721 1.00 0.00 C ATOM 439 O ILE A 49 -6.989 -7.388 -3.067 1.00 0.00 O ATOM 440 CB ILE A 49 -5.298 -6.769 -0.290 1.00 0.00 C ATOM 441 CG1 ILE A 49 -6.783 -6.921 0.056 1.00 0.00 C ATOM 442 CG2 ILE A 49 -4.857 -5.343 -0.113 1.00 0.00 C ATOM 443 CD1 ILE A 49 -7.298 -8.335 -0.075 1.00 0.00 C ATOM 0 H ILE A 49 -3.234 -6.123 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.090 -8.354 -1.709 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.728 -7.392 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.945 -6.578 1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.367 -6.270 -0.595 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.078 -5.017 0.903 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.784 -5.269 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.388 -4.707 -0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.356 -8.363 0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.169 -8.675 -1.102 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.741 -8.989 0.596 1.00 0.00 H new ATOM 455 N TYR A 50 -5.789 -5.494 -3.205 1.00 0.00 N ATOM 456 CA TYR A 50 -6.712 -4.849 -4.139 1.00 0.00 C ATOM 457 C TYR A 50 -6.878 -5.701 -5.397 1.00 0.00 C ATOM 458 O TYR A 50 -7.949 -5.731 -6.009 1.00 0.00 O ATOM 459 CB TYR A 50 -6.200 -3.452 -4.510 1.00 0.00 C ATOM 460 CG TYR A 50 -7.254 -2.530 -5.081 1.00 0.00 C ATOM 461 CD1 TYR A 50 -8.088 -1.804 -4.241 1.00 0.00 C ATOM 462 CD2 TYR A 50 -7.410 -2.376 -6.453 1.00 0.00 C ATOM 463 CE1 TYR A 50 -9.045 -0.948 -4.750 1.00 0.00 C ATOM 464 CE2 TYR A 50 -8.362 -1.519 -6.971 1.00 0.00 C ATOM 465 CZ TYR A 50 -9.181 -0.809 -6.115 1.00 0.00 C ATOM 466 OH TYR A 50 -10.132 0.048 -6.625 1.00 0.00 O ATOM 0 H TYR A 50 -4.970 -4.934 -2.968 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.684 -4.750 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.772 -2.988 -3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.393 -3.555 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.987 -1.911 -3.171 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.777 -2.935 -7.126 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.684 -0.390 -4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.465 -1.405 -8.040 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.097 0.030 -7.604 1.00 0.00 H new ATOM 476 N GLU A 51 -5.811 -6.393 -5.773 1.00 0.00 N ATOM 477 CA GLU A 51 -5.844 -7.301 -6.910 1.00 0.00 C ATOM 478 C GLU A 51 -6.632 -8.572 -6.584 1.00 0.00 C ATOM 479 O GLU A 51 -7.447 -9.023 -7.390 1.00 0.00 O ATOM 480 CB GLU A 51 -4.421 -7.660 -7.342 1.00 0.00 C ATOM 481 CG GLU A 51 -3.628 -6.481 -7.880 1.00 0.00 C ATOM 482 CD GLU A 51 -4.221 -5.913 -9.153 1.00 0.00 C ATOM 483 OE1 GLU A 51 -3.946 -6.467 -10.240 1.00 0.00 O ATOM 484 OE2 GLU A 51 -4.972 -4.921 -9.077 1.00 0.00 O ATOM 0 H GLU A 51 -4.907 -6.342 -5.303 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.349 -6.792 -7.731 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.889 -8.086 -6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.468 -8.434 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.587 -5.699 -7.122 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.601 -6.795 -8.070 1.00 0.00 H new ATOM 491 N MET A 52 -6.409 -9.138 -5.396 1.00 0.00 N ATOM 492 CA MET A 52 -7.001 -10.434 -5.050 1.00 0.00 C ATOM 493 C MET A 52 -8.492 -10.315 -4.708 1.00 0.00 C ATOM 494 O MET A 52 -9.286 -11.153 -5.132 1.00 0.00 O ATOM 495 CB MET A 52 -6.230 -11.126 -3.909 1.00 0.00 C ATOM 496 CG MET A 52 -6.371 -10.468 -2.546 1.00 0.00 C ATOM 497 SD MET A 52 -5.296 -11.204 -1.296 1.00 0.00 S ATOM 498 CE MET A 52 -5.888 -12.895 -1.292 1.00 0.00 C ATOM 0 H MET A 52 -5.830 -8.726 -4.664 1.00 0.00 H new ATOM 0 HA MET A 52 -6.918 -11.060 -5.938 1.00 0.00 H new ATOM 0 HB2 MET A 52 -6.571 -12.158 -3.834 1.00 0.00 H new ATOM 0 HB3 MET A 52 -5.173 -11.158 -4.172 1.00 0.00 H new ATOM 0 HG2 MET A 52 -6.142 -9.406 -2.635 1.00 0.00 H new ATOM 0 HG3 MET A 52 -7.407 -10.544 -2.217 1.00 0.00 H new ATOM 0 HE1 MET A 52 -5.535 -13.402 -0.394 1.00 0.00 H new ATOM 0 HE2 MET A 52 -6.978 -12.899 -1.306 1.00 0.00 H new ATOM 0 HE3 MET A 52 -5.512 -13.414 -2.174 1.00 0.00 H new ATOM 508 N CYS A 53 -8.883 -9.275 -3.967 1.00 0.00 N ATOM 509 CA CYS A 53 -10.291 -9.072 -3.634 1.00 0.00 C ATOM 510 C CYS A 53 -11.028 -8.400 -4.792 1.00 0.00 C ATOM 511 O CYS A 53 -12.239 -8.191 -4.734 1.00 0.00 O ATOM 512 CB CYS A 53 -10.420 -8.230 -2.365 1.00 0.00 C ATOM 513 SG CYS A 53 -9.712 -6.571 -2.505 1.00 0.00 S ATOM 0 H CYS A 53 -8.251 -8.569 -3.591 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.745 -10.047 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -11.475 -8.143 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -9.932 -8.754 -1.543 1.00 0.00 H new ATOM 0 HG CYS A 53 -8.473 -6.659 -2.889 1.00 0.00 H new ATOM 519 N ASP A 54 -10.270 -8.067 -5.834 1.00 0.00 N ATOM 520 CA ASP A 54 -10.800 -7.435 -7.041 1.00 0.00 C ATOM 521 C ASP A 54 -11.450 -6.092 -6.731 1.00 0.00 C ATOM 522 O ASP A 54 -12.674 -5.984 -6.631 1.00 0.00 O ATOM 523 CB ASP A 54 -11.792 -8.351 -7.769 1.00 0.00 C ATOM 524 CG ASP A 54 -12.162 -7.829 -9.148 1.00 0.00 C ATOM 525 OD1 ASP A 54 -11.359 -8.009 -10.085 1.00 0.00 O ATOM 526 OD2 ASP A 54 -13.263 -7.258 -9.311 1.00 0.00 O ATOM 0 H ASP A 54 -9.263 -8.229 -5.865 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.952 -7.258 -7.703 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.359 -9.347 -7.865 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.696 -8.453 -7.168 1.00 0.00 H new ATOM 531 N ARG A 55 -10.606 -5.085 -6.521 1.00 0.00 N ATOM 532 CA ARG A 55 -11.047 -3.695 -6.403 1.00 0.00 C ATOM 533 C ARG A 55 -11.930 -3.462 -5.175 1.00 0.00 C ATOM 534 O ARG A 55 -12.599 -2.432 -5.068 1.00 0.00 O ATOM 535 CB ARG A 55 -11.773 -3.281 -7.678 1.00 0.00 C ATOM 536 CG ARG A 55 -10.908 -3.454 -8.914 1.00 0.00 C ATOM 537 CD ARG A 55 -11.641 -3.046 -10.168 1.00 0.00 C ATOM 538 NE ARG A 55 -10.833 -3.268 -11.366 1.00 0.00 N ATOM 539 CZ ARG A 55 -11.292 -3.818 -12.492 1.00 0.00 C ATOM 540 NH1 ARG A 55 -12.540 -4.262 -12.563 1.00 0.00 N ATOM 541 NH2 ARG A 55 -10.488 -3.947 -13.541 1.00 0.00 N ATOM 0 H ARG A 55 -9.598 -5.208 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 55 -10.161 -3.075 -6.268 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.681 -3.875 -7.786 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.082 -2.239 -7.596 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.002 -2.857 -8.811 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.596 -4.495 -8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.570 -3.611 -10.246 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.913 -1.993 -10.103 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.854 -2.984 -11.339 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.156 -4.184 -11.754 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.884 -4.681 -13.427 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.521 -3.626 -13.485 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.837 -4.367 -14.402 1.00 0.00 H new ATOM 555 N ASN A 56 -11.907 -4.405 -4.242 1.00 0.00 N ATOM 556 CA ASN A 56 -12.699 -4.293 -3.024 1.00 0.00 C ATOM 557 C ASN A 56 -11.935 -3.486 -1.978 1.00 0.00 C ATOM 558 O ASN A 56 -11.076 -4.015 -1.271 1.00 0.00 O ATOM 559 CB ASN A 56 -13.040 -5.684 -2.472 1.00 0.00 C ATOM 560 CG ASN A 56 -14.048 -5.645 -1.337 1.00 0.00 C ATOM 561 OD1 ASN A 56 -14.166 -4.654 -0.616 1.00 0.00 O ATOM 562 ND2 ASN A 56 -14.761 -6.742 -1.151 1.00 0.00 N ATOM 0 H ASN A 56 -11.348 -5.256 -4.305 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.630 -3.778 -3.261 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -13.434 -6.302 -3.279 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -12.126 -6.163 -2.122 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.437 -6.788 -0.389 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -14.635 -7.543 -1.770 1.00 0.00 H new ATOM 569 N VAL A 57 -12.251 -2.203 -1.889 1.00 0.00 N ATOM 570 CA VAL A 57 -11.562 -1.298 -0.970 1.00 0.00 C ATOM 571 C VAL A 57 -11.768 -1.722 0.488 1.00 0.00 C ATOM 572 O VAL A 57 -10.897 -1.513 1.333 1.00 0.00 O ATOM 573 CB VAL A 57 -12.035 0.167 -1.168 1.00 0.00 C ATOM 574 CG1 VAL A 57 -13.528 0.302 -0.903 1.00 0.00 C ATOM 575 CG2 VAL A 57 -11.243 1.119 -0.281 1.00 0.00 C ATOM 0 H VAL A 57 -12.983 -1.760 -2.443 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.498 -1.354 -1.199 1.00 0.00 H new ATOM 0 HB VAL A 57 -11.851 0.438 -2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -13.831 1.339 -1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.079 -0.338 -1.592 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.744 0.002 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.593 2.139 -0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.384 0.844 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.185 1.056 -0.534 1.00 0.00 H new ATOM 585 N SER A 58 -12.905 -2.345 0.764 1.00 0.00 N ATOM 586 CA SER A 58 -13.254 -2.743 2.119 1.00 0.00 C ATOM 587 C SER A 58 -12.301 -3.816 2.646 1.00 0.00 C ATOM 588 O SER A 58 -11.764 -3.687 3.750 1.00 0.00 O ATOM 589 CB SER A 58 -14.701 -3.241 2.151 1.00 0.00 C ATOM 590 OG SER A 58 -15.579 -2.269 1.599 1.00 0.00 O ATOM 0 H SER A 58 -13.605 -2.587 0.062 1.00 0.00 H new ATOM 0 HA SER A 58 -13.159 -1.875 2.771 1.00 0.00 H new ATOM 0 HB2 SER A 58 -14.783 -4.172 1.591 1.00 0.00 H new ATOM 0 HB3 SER A 58 -14.993 -3.460 3.178 1.00 0.00 H new ATOM 0 HG SER A 58 -16.499 -2.606 1.627 1.00 0.00 H new ATOM 596 N GLU A 59 -12.066 -4.865 1.860 1.00 0.00 N ATOM 597 CA GLU A 59 -11.174 -5.929 2.304 1.00 0.00 C ATOM 598 C GLU A 59 -9.731 -5.483 2.231 1.00 0.00 C ATOM 599 O GLU A 59 -8.920 -5.853 3.082 1.00 0.00 O ATOM 600 CB GLU A 59 -11.366 -7.226 1.501 1.00 0.00 C ATOM 601 CG GLU A 59 -10.379 -8.328 1.884 1.00 0.00 C ATOM 602 CD GLU A 59 -10.874 -9.715 1.528 1.00 0.00 C ATOM 603 OE1 GLU A 59 -10.790 -10.102 0.346 1.00 0.00 O ATOM 604 OE2 GLU A 59 -11.334 -10.435 2.444 1.00 0.00 O ATOM 0 H GLU A 59 -12.471 -4.999 0.934 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.432 -6.144 3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.382 -7.590 1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -11.260 -7.006 0.439 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.428 -8.147 1.382 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -10.188 -8.280 2.956 1.00 0.00 H new ATOM 611 N THR A 60 -9.412 -4.690 1.222 1.00 0.00 N ATOM 612 CA THR A 60 -8.082 -4.130 1.109 1.00 0.00 C ATOM 613 C THR A 60 -7.714 -3.428 2.412 1.00 0.00 C ATOM 614 O THR A 60 -6.617 -3.587 2.930 1.00 0.00 O ATOM 615 CB THR A 60 -7.989 -3.149 -0.074 1.00 0.00 C ATOM 616 OG1 THR A 60 -8.445 -3.792 -1.274 1.00 0.00 O ATOM 617 CG2 THR A 60 -6.559 -2.685 -0.270 1.00 0.00 C ATOM 0 H THR A 60 -10.053 -4.423 0.475 1.00 0.00 H new ATOM 0 HA THR A 60 -7.378 -4.941 0.922 1.00 0.00 H new ATOM 0 HB THR A 60 -8.616 -2.285 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.376 -3.538 -1.448 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.513 -1.992 -1.110 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.212 -2.183 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.922 -3.546 -0.474 1.00 0.00 H new ATOM 625 N ALA A 61 -8.678 -2.706 2.956 1.00 0.00 N ATOM 626 CA ALA A 61 -8.519 -2.014 4.224 1.00 0.00 C ATOM 627 C ALA A 61 -8.238 -2.987 5.366 1.00 0.00 C ATOM 628 O ALA A 61 -7.268 -2.827 6.104 1.00 0.00 O ATOM 629 CB ALA A 61 -9.786 -1.246 4.525 1.00 0.00 C ATOM 0 H ALA A 61 -9.596 -2.582 2.530 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.668 -1.339 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.677 -0.723 5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.970 -0.522 3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.625 -1.939 4.586 1.00 0.00 H new ATOM 635 N ARG A 62 -9.094 -3.997 5.499 1.00 0.00 N ATOM 636 CA ARG A 62 -8.990 -4.967 6.590 1.00 0.00 C ATOM 637 C ARG A 62 -7.651 -5.691 6.533 1.00 0.00 C ATOM 638 O ARG A 62 -6.993 -5.896 7.557 1.00 0.00 O ATOM 639 CB ARG A 62 -10.144 -5.976 6.508 1.00 0.00 C ATOM 640 CG ARG A 62 -10.018 -7.155 7.465 1.00 0.00 C ATOM 641 CD ARG A 62 -10.049 -6.719 8.922 1.00 0.00 C ATOM 642 NE ARG A 62 -9.876 -7.855 9.828 1.00 0.00 N ATOM 643 CZ ARG A 62 -10.115 -7.817 11.137 1.00 0.00 C ATOM 644 NH1 ARG A 62 -10.567 -6.708 11.709 1.00 0.00 N ATOM 645 NH2 ARG A 62 -9.912 -8.899 11.877 1.00 0.00 N ATOM 0 H ARG A 62 -9.872 -4.167 4.862 1.00 0.00 H new ATOM 0 HA ARG A 62 -9.054 -4.434 7.539 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.080 -5.456 6.712 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -10.206 -6.356 5.488 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -10.830 -7.858 7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -9.086 -7.684 7.266 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -9.261 -5.987 9.100 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -10.997 -6.225 9.134 1.00 0.00 H new ATOM 0 HE ARG A 62 -9.550 -8.736 9.430 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -10.734 -5.875 11.145 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -10.747 -6.689 12.713 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -9.573 -9.758 11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.094 -8.872 12.880 1.00 0.00 H new ATOM 659 N ARG A 63 -7.249 -6.041 5.325 1.00 0.00 N ATOM 660 CA ARG A 63 -6.008 -6.761 5.091 1.00 0.00 C ATOM 661 C ARG A 63 -4.809 -5.837 5.299 1.00 0.00 C ATOM 662 O ARG A 63 -3.684 -6.289 5.488 1.00 0.00 O ATOM 663 CB ARG A 63 -6.033 -7.315 3.670 1.00 0.00 C ATOM 664 CG ARG A 63 -5.013 -8.397 3.385 1.00 0.00 C ATOM 665 CD ARG A 63 -5.672 -9.538 2.636 1.00 0.00 C ATOM 666 NE ARG A 63 -4.714 -10.401 1.953 1.00 0.00 N ATOM 667 CZ ARG A 63 -4.412 -11.637 2.355 1.00 0.00 C ATOM 668 NH1 ARG A 63 -4.918 -12.108 3.488 1.00 0.00 N ATOM 669 NH2 ARG A 63 -3.593 -12.396 1.630 1.00 0.00 N ATOM 0 H ARG A 63 -7.774 -5.834 4.476 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.913 -7.584 5.800 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -7.028 -7.713 3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -5.872 -6.493 2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -4.192 -7.989 2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -4.585 -8.762 4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -6.256 -10.135 3.336 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -6.370 -9.130 1.905 1.00 0.00 H new ATOM 0 HE ARG A 63 -4.249 -10.039 1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -5.537 -11.525 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.687 -13.053 3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.194 -12.033 0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.364 -13.340 1.940 1.00 0.00 H new ATOM 683 N LEU A 64 -5.075 -4.537 5.260 1.00 0.00 N ATOM 684 CA LEU A 64 -4.051 -3.521 5.474 1.00 0.00 C ATOM 685 C LEU A 64 -3.995 -3.095 6.937 1.00 0.00 C ATOM 686 O LEU A 64 -3.162 -2.271 7.316 1.00 0.00 O ATOM 687 CB LEU A 64 -4.339 -2.299 4.593 1.00 0.00 C ATOM 688 CG LEU A 64 -3.582 -2.245 3.264 1.00 0.00 C ATOM 689 CD1 LEU A 64 -2.124 -1.892 3.515 1.00 0.00 C ATOM 690 CD2 LEU A 64 -3.677 -3.577 2.539 1.00 0.00 C ATOM 0 H LEU A 64 -6.004 -4.158 5.080 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.086 -3.950 5.204 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.408 -2.270 4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.102 -1.400 5.162 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.035 -1.478 2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.590 -1.855 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.064 -0.919 4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.672 -2.648 4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.132 -3.518 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.244 -4.361 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.723 -3.809 2.340 1.00 0.00 H new ATOM 702 N ASN A 65 -4.895 -3.662 7.748 1.00 0.00 N ATOM 703 CA ASN A 65 -5.021 -3.297 9.163 1.00 0.00 C ATOM 704 C ASN A 65 -5.446 -1.838 9.274 1.00 0.00 C ATOM 705 O ASN A 65 -5.200 -1.166 10.279 1.00 0.00 O ATOM 706 CB ASN A 65 -3.702 -3.519 9.930 1.00 0.00 C ATOM 707 CG ASN A 65 -3.153 -4.932 9.802 1.00 0.00 C ATOM 708 OD1 ASN A 65 -4.029 -5.906 9.590 1.00 0.00 O flip ATOM 709 ND2 ASN A 65 -1.944 -5.150 9.891 1.00 0.00 N flip ATOM 0 H ASN A 65 -5.552 -4.381 7.445 1.00 0.00 H new ATOM 0 HA ASN A 65 -5.777 -3.941 9.613 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -2.956 -2.814 9.564 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.863 -3.295 10.985 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -1.297 -4.378 10.054 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.590 -6.102 9.801 1.00 0.00 H new ATOM 716 N MET A 66 -6.125 -1.376 8.234 1.00 0.00 N ATOM 717 CA MET A 66 -6.468 0.024 8.081 1.00 0.00 C ATOM 718 C MET A 66 -7.962 0.223 7.999 1.00 0.00 C ATOM 719 O MET A 66 -8.717 -0.689 7.665 1.00 0.00 O ATOM 720 CB MET A 66 -5.811 0.576 6.817 1.00 0.00 C ATOM 721 CG MET A 66 -4.429 1.155 7.045 1.00 0.00 C ATOM 722 SD MET A 66 -3.394 1.109 5.569 1.00 0.00 S ATOM 723 CE MET A 66 -4.546 1.702 4.339 1.00 0.00 C ATOM 0 H MET A 66 -6.454 -1.967 7.471 1.00 0.00 H new ATOM 0 HA MET A 66 -6.103 0.558 8.958 1.00 0.00 H new ATOM 0 HB2 MET A 66 -5.742 -0.222 6.077 1.00 0.00 H new ATOM 0 HB3 MET A 66 -6.453 1.349 6.394 1.00 0.00 H new ATOM 0 HG2 MET A 66 -4.525 2.187 7.383 1.00 0.00 H new ATOM 0 HG3 MET A 66 -3.937 0.602 7.845 1.00 0.00 H new ATOM 0 HE1 MET A 66 -4.079 1.665 3.355 1.00 0.00 H new ATOM 0 HE2 MET A 66 -5.437 1.074 4.342 1.00 0.00 H new ATOM 0 HE3 MET A 66 -4.826 2.730 4.569 1.00 0.00 H new ATOM 733 N HIS A 67 -8.372 1.429 8.323 1.00 0.00 N ATOM 734 CA HIS A 67 -9.752 1.827 8.200 1.00 0.00 C ATOM 735 C HIS A 67 -10.078 2.049 6.724 1.00 0.00 C ATOM 736 O HIS A 67 -9.185 2.350 5.929 1.00 0.00 O ATOM 737 CB HIS A 67 -9.975 3.097 9.018 1.00 0.00 C ATOM 738 CG HIS A 67 -11.411 3.401 9.309 1.00 0.00 C ATOM 739 ND1 HIS A 67 -12.182 2.631 10.147 1.00 0.00 N ATOM 740 CD2 HIS A 67 -12.216 4.399 8.876 1.00 0.00 C ATOM 741 CE1 HIS A 67 -13.395 3.141 10.220 1.00 0.00 C ATOM 742 NE2 HIS A 67 -13.442 4.216 9.458 1.00 0.00 N ATOM 0 H HIS A 67 -7.756 2.160 8.679 1.00 0.00 H new ATOM 0 HA HIS A 67 -10.414 1.050 8.582 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -9.437 3.006 9.962 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -9.539 3.941 8.483 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -11.942 5.193 8.197 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -14.212 2.745 10.805 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -14.258 4.813 9.324 1.00 0.00 H new ATOM 751 N ARG A 68 -11.348 1.900 6.361 1.00 0.00 N ATOM 752 CA ARG A 68 -11.769 1.988 4.962 1.00 0.00 C ATOM 753 C ARG A 68 -11.328 3.312 4.333 1.00 0.00 C ATOM 754 O ARG A 68 -10.848 3.341 3.200 1.00 0.00 O ATOM 755 CB ARG A 68 -13.292 1.827 4.869 1.00 0.00 C ATOM 756 CG ARG A 68 -13.782 1.276 3.535 1.00 0.00 C ATOM 757 CD ARG A 68 -13.734 2.311 2.422 1.00 0.00 C ATOM 758 NE ARG A 68 -14.716 3.376 2.618 1.00 0.00 N ATOM 759 CZ ARG A 68 -15.797 3.531 1.852 1.00 0.00 C ATOM 760 NH1 ARG A 68 -16.034 2.676 0.864 1.00 0.00 N ATOM 761 NH2 ARG A 68 -16.635 4.536 2.075 1.00 0.00 N ATOM 0 H ARG A 68 -12.108 1.717 7.017 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.290 1.183 4.405 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.625 1.164 5.668 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.760 2.796 5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -13.172 0.418 3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -14.805 0.917 3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -12.735 2.744 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -13.916 1.822 1.465 1.00 0.00 H new ATOM 0 HE ARG A 68 -14.567 4.036 3.381 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -15.390 1.904 0.693 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -16.860 2.792 0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -16.453 5.193 2.834 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -17.461 4.652 1.487 1.00 0.00 H new ATOM 775 N ARG A 69 -11.472 4.400 5.079 1.00 0.00 N ATOM 776 CA ARG A 69 -11.115 5.720 4.580 1.00 0.00 C ATOM 777 C ARG A 69 -9.606 5.850 4.385 1.00 0.00 C ATOM 778 O ARG A 69 -9.148 6.527 3.466 1.00 0.00 O ATOM 779 CB ARG A 69 -11.615 6.791 5.527 1.00 0.00 C ATOM 780 CG ARG A 69 -11.645 8.164 4.887 1.00 0.00 C ATOM 781 CD ARG A 69 -12.499 9.112 5.689 1.00 0.00 C ATOM 782 NE ARG A 69 -13.853 8.593 5.871 1.00 0.00 N ATOM 783 CZ ARG A 69 -14.650 8.930 6.881 1.00 0.00 C ATOM 784 NH1 ARG A 69 -14.236 9.798 7.799 1.00 0.00 N ATOM 785 NH2 ARG A 69 -15.860 8.394 6.972 1.00 0.00 N ATOM 0 H ARG A 69 -11.834 4.393 6.033 1.00 0.00 H new ATOM 0 HA ARG A 69 -11.592 5.852 3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.617 6.531 5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -10.975 6.819 6.409 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -10.631 8.557 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.034 8.088 3.872 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -12.040 9.281 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -12.543 10.078 5.185 1.00 0.00 H new ATOM 0 HE ARG A 69 -14.209 7.932 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -13.304 10.208 7.730 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -14.850 10.054 8.572 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -16.176 7.726 6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -16.474 8.650 7.745 1.00 0.00 H new ATOM 799 N THR A 70 -8.840 5.190 5.246 1.00 0.00 N ATOM 800 CA THR A 70 -7.388 5.180 5.132 1.00 0.00 C ATOM 801 C THR A 70 -6.971 4.590 3.789 1.00 0.00 C ATOM 802 O THR A 70 -6.188 5.183 3.051 1.00 0.00 O ATOM 803 CB THR A 70 -6.753 4.365 6.274 1.00 0.00 C ATOM 804 OG1 THR A 70 -7.381 4.707 7.519 1.00 0.00 O ATOM 805 CG2 THR A 70 -5.260 4.641 6.361 1.00 0.00 C ATOM 0 H THR A 70 -9.203 4.653 6.034 1.00 0.00 H new ATOM 0 HA THR A 70 -7.036 6.209 5.201 1.00 0.00 H new ATOM 0 HB THR A 70 -6.901 3.305 6.070 1.00 0.00 H new ATOM 0 HG1 THR A 70 -6.976 4.186 8.244 1.00 0.00 H new ATOM 0 HG21 THR A 70 -4.829 4.056 7.174 1.00 0.00 H new ATOM 0 HG22 THR A 70 -4.783 4.363 5.421 1.00 0.00 H new ATOM 0 HG23 THR A 70 -5.097 5.702 6.551 1.00 0.00 H new ATOM 813 N LEU A 71 -7.540 3.436 3.474 1.00 0.00 N ATOM 814 CA LEU A 71 -7.280 2.748 2.217 1.00 0.00 C ATOM 815 C LEU A 71 -7.722 3.628 1.041 1.00 0.00 C ATOM 816 O LEU A 71 -7.004 3.780 0.053 1.00 0.00 O ATOM 817 CB LEU A 71 -8.058 1.423 2.223 1.00 0.00 C ATOM 818 CG LEU A 71 -7.462 0.261 1.424 1.00 0.00 C ATOM 819 CD1 LEU A 71 -7.307 0.625 -0.039 1.00 0.00 C ATOM 820 CD2 LEU A 71 -6.128 -0.171 2.016 1.00 0.00 C ATOM 0 H LEU A 71 -8.197 2.949 4.084 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.214 2.547 2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.168 1.100 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.060 1.617 1.841 1.00 0.00 H new ATOM 0 HG LEU A 71 -8.154 -0.579 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -6.882 -0.220 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.283 0.871 -0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.645 1.486 -0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.722 -0.998 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.431 0.667 1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.274 -0.492 3.047 1.00 0.00 H new ATOM 832 N GLN A 72 -8.895 4.224 1.189 1.00 0.00 N ATOM 833 CA GLN A 72 -9.508 5.044 0.144 1.00 0.00 C ATOM 834 C GLN A 72 -8.673 6.278 -0.154 1.00 0.00 C ATOM 835 O GLN A 72 -8.420 6.586 -1.313 1.00 0.00 O ATOM 836 CB GLN A 72 -10.919 5.444 0.574 1.00 0.00 C ATOM 837 CG GLN A 72 -11.696 6.210 -0.481 1.00 0.00 C ATOM 838 CD GLN A 72 -13.092 6.568 -0.017 1.00 0.00 C ATOM 839 OE1 GLN A 72 -13.333 6.760 1.174 1.00 0.00 O ATOM 840 NE2 GLN A 72 -14.026 6.651 -0.950 1.00 0.00 N ATOM 0 H GLN A 72 -9.454 4.155 2.039 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.560 4.456 -0.772 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -11.475 4.544 0.838 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -10.853 6.054 1.475 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.156 7.121 -0.737 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.760 5.611 -1.389 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.787 6.485 -1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -14.986 6.881 -0.692 1.00 0.00 H new ATOM 849 N ARG A 73 -8.237 6.969 0.889 1.00 0.00 N ATOM 850 CA ARG A 73 -7.421 8.165 0.720 1.00 0.00 C ATOM 851 C ARG A 73 -6.108 7.814 0.024 1.00 0.00 C ATOM 852 O ARG A 73 -5.586 8.592 -0.774 1.00 0.00 O ATOM 853 CB ARG A 73 -7.162 8.828 2.081 1.00 0.00 C ATOM 854 CG ARG A 73 -6.409 10.147 1.983 1.00 0.00 C ATOM 855 CD ARG A 73 -4.905 9.953 2.090 1.00 0.00 C ATOM 856 NE ARG A 73 -4.175 11.141 1.664 1.00 0.00 N ATOM 857 CZ ARG A 73 -2.874 11.330 1.863 1.00 0.00 C ATOM 858 NH1 ARG A 73 -2.171 10.468 2.591 1.00 0.00 N ATOM 859 NH2 ARG A 73 -2.279 12.399 1.354 1.00 0.00 N ATOM 0 H ARG A 73 -8.433 6.724 1.859 1.00 0.00 H new ATOM 0 HA ARG A 73 -7.959 8.876 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -8.116 9.000 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.594 8.141 2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.646 10.630 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.746 10.816 2.775 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -4.642 9.714 3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -4.604 9.102 1.479 1.00 0.00 H new ATOM 0 HE ARG A 73 -4.696 11.874 1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -2.629 9.654 3.002 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -1.173 10.620 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -2.819 13.073 0.812 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -1.281 12.547 1.505 1.00 0.00 H new ATOM 873 N ILE A 74 -5.590 6.634 0.327 1.00 0.00 N ATOM 874 CA ILE A 74 -4.367 6.147 -0.292 1.00 0.00 C ATOM 875 C ILE A 74 -4.590 5.831 -1.773 1.00 0.00 C ATOM 876 O ILE A 74 -3.806 6.251 -2.627 1.00 0.00 O ATOM 877 CB ILE A 74 -3.843 4.909 0.459 1.00 0.00 C ATOM 878 CG1 ILE A 74 -3.308 5.337 1.828 1.00 0.00 C ATOM 879 CG2 ILE A 74 -2.770 4.191 -0.348 1.00 0.00 C ATOM 880 CD1 ILE A 74 -3.060 4.185 2.771 1.00 0.00 C ATOM 0 H ILE A 74 -6.002 5.991 1.004 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.615 6.933 -0.229 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.664 4.206 0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.377 5.887 1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -4.019 6.024 2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.419 3.321 0.207 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -3.187 3.869 -1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.935 4.869 -0.527 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.682 4.566 3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -3.993 3.647 2.942 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.326 3.508 2.334 1.00 0.00 H new ATOM 892 N LEU A 75 -5.669 5.110 -2.073 1.00 0.00 N ATOM 893 CA LEU A 75 -6.046 4.827 -3.460 1.00 0.00 C ATOM 894 C LEU A 75 -6.254 6.133 -4.214 1.00 0.00 C ATOM 895 O LEU A 75 -5.795 6.306 -5.343 1.00 0.00 O ATOM 896 CB LEU A 75 -7.353 4.029 -3.521 1.00 0.00 C ATOM 897 CG LEU A 75 -7.341 2.651 -2.864 1.00 0.00 C ATOM 898 CD1 LEU A 75 -8.740 2.055 -2.886 1.00 0.00 C ATOM 899 CD2 LEU A 75 -6.358 1.725 -3.565 1.00 0.00 C ATOM 0 H LEU A 75 -6.298 4.711 -1.376 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.243 4.245 -3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.138 4.623 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.629 3.905 -4.568 1.00 0.00 H new ATOM 0 HG LEU A 75 -7.019 2.763 -1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.724 1.072 -2.416 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.422 2.707 -2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.078 1.958 -3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.367 0.749 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -6.646 1.612 -4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.355 2.149 -3.509 1.00 0.00 H new ATOM 911 N ALA A 76 -6.935 7.055 -3.547 1.00 0.00 N ATOM 912 CA ALA A 76 -7.343 8.313 -4.141 1.00 0.00 C ATOM 913 C ALA A 76 -6.174 9.284 -4.266 1.00 0.00 C ATOM 914 O ALA A 76 -6.316 10.377 -4.818 1.00 0.00 O ATOM 915 CB ALA A 76 -8.468 8.910 -3.308 1.00 0.00 C ATOM 0 H ALA A 76 -7.220 6.947 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 76 -7.700 8.126 -5.154 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.782 9.857 -3.747 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.312 8.221 -3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.116 9.080 -2.290 1.00 0.00 H new