USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 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 180:sc= 0.0439 USER MOD Set 1.2: A 56 ASN : amide:sc= -0.612 K(o=-0.57,f=-12!) USER MOD Single : A 45 HIS : no HE2:sc= -3.28! X(o=-3.3!,f=-3.3) USER MOD Single : A 47 GLN : amide:sc= -0.729 X(o=-0.73,f=-1.1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -162:sc= -0.167 (180deg=-0.648) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 76:sc= 1.09 USER MOD Single : A 65 ASN :FLIP amide:sc= -0.0101 F(o=-0.99,f=-0.01) USER MOD Single : A 66 MET CE :methyl -118:sc= -3.04! (180deg=-9.16!) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 70 THR OG1 : rot -170:sc= -0.0865 USER MOD Single : A 72 GLN : amide:sc= -0.765 K(o=-0.76,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 279 N VAL A 41 5.886 -0.077 1.558 1.00 0.00 N ATOM 280 CA VAL A 41 5.496 -1.336 2.186 1.00 0.00 C ATOM 281 C VAL A 41 3.985 -1.397 2.361 1.00 0.00 C ATOM 282 O VAL A 41 3.360 -2.426 2.103 1.00 0.00 O ATOM 283 CB VAL A 41 6.184 -1.531 3.557 1.00 0.00 C ATOM 284 CG1 VAL A 41 5.656 -2.776 4.258 1.00 0.00 C ATOM 285 CG2 VAL A 41 7.693 -1.624 3.391 1.00 0.00 C ATOM 0 HA VAL A 41 5.820 -2.140 1.526 1.00 0.00 H new ATOM 0 HB VAL A 41 5.953 -0.663 4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.155 -2.891 5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.582 -2.677 4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.852 -3.652 3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.159 -1.761 4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.937 -2.471 2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.066 -0.706 2.937 1.00 0.00 H new ATOM 295 N ARG A 42 3.399 -0.281 2.780 1.00 0.00 N ATOM 296 CA ARG A 42 1.957 -0.203 2.931 1.00 0.00 C ATOM 297 C ARG A 42 1.271 -0.359 1.579 1.00 0.00 C ATOM 298 O ARG A 42 0.384 -1.191 1.424 1.00 0.00 O ATOM 299 CB ARG A 42 1.549 1.122 3.577 1.00 0.00 C ATOM 300 CG ARG A 42 2.008 1.249 5.017 1.00 0.00 C ATOM 301 CD ARG A 42 1.368 2.441 5.704 1.00 0.00 C ATOM 302 NE ARG A 42 1.891 3.727 5.231 1.00 0.00 N ATOM 303 CZ ARG A 42 2.096 4.774 6.033 1.00 0.00 C ATOM 304 NH1 ARG A 42 1.817 4.681 7.330 1.00 0.00 N ATOM 305 NH2 ARG A 42 2.575 5.913 5.543 1.00 0.00 N ATOM 0 H ARG A 42 3.899 0.575 3.019 1.00 0.00 H new ATOM 0 HA ARG A 42 1.640 -1.017 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.964 1.945 2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.464 1.219 3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.759 0.338 5.561 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.093 1.351 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.291 2.412 5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.530 2.363 6.779 1.00 0.00 H new ATOM 0 HE ARG A 42 2.109 3.826 4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.447 3.810 7.711 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.973 5.480 7.944 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.788 5.991 4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.729 6.709 6.161 1.00 0.00 H new ATOM 319 N TRP A 43 1.738 0.401 0.593 1.00 0.00 N ATOM 320 CA TRP A 43 1.167 0.359 -0.750 1.00 0.00 C ATOM 321 C TRP A 43 1.316 -1.029 -1.365 1.00 0.00 C ATOM 322 O TRP A 43 0.424 -1.509 -2.061 1.00 0.00 O ATOM 323 CB TRP A 43 1.843 1.395 -1.649 1.00 0.00 C ATOM 324 CG TRP A 43 0.906 2.442 -2.168 1.00 0.00 C ATOM 325 CD1 TRP A 43 1.134 3.784 -2.249 1.00 0.00 C ATOM 326 CD2 TRP A 43 -0.423 2.238 -2.656 1.00 0.00 C ATOM 327 NE1 TRP A 43 0.045 4.417 -2.790 1.00 0.00 N ATOM 328 CE2 TRP A 43 -0.925 3.493 -3.038 1.00 0.00 C ATOM 329 CE3 TRP A 43 -1.234 1.118 -2.815 1.00 0.00 C ATOM 330 CZ2 TRP A 43 -2.199 3.653 -3.565 1.00 0.00 C ATOM 331 CZ3 TRP A 43 -2.500 1.281 -3.331 1.00 0.00 C ATOM 332 CH2 TRP A 43 -2.968 2.539 -3.700 1.00 0.00 C ATOM 0 H TRP A 43 2.513 1.056 0.699 1.00 0.00 H new ATOM 0 HA TRP A 43 0.105 0.591 -0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.644 1.880 -1.091 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.307 0.884 -2.493 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.041 4.277 -1.933 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.027 5.417 -2.977 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.876 0.137 -2.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.566 4.626 -3.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -3.140 0.419 -3.451 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.966 2.633 -4.103 1.00 0.00 H new ATOM 343 N GLU A 44 2.443 -1.665 -1.082 1.00 0.00 N ATOM 344 CA GLU A 44 2.732 -3.000 -1.579 1.00 0.00 C ATOM 345 C GLU A 44 1.670 -3.985 -1.094 1.00 0.00 C ATOM 346 O GLU A 44 1.284 -4.909 -1.810 1.00 0.00 O ATOM 347 CB GLU A 44 4.116 -3.445 -1.097 1.00 0.00 C ATOM 348 CG GLU A 44 4.689 -4.620 -1.868 1.00 0.00 C ATOM 349 CD GLU A 44 4.943 -4.279 -3.321 1.00 0.00 C ATOM 350 OE1 GLU A 44 5.822 -3.437 -3.595 1.00 0.00 O ATOM 351 OE2 GLU A 44 4.270 -4.854 -4.201 1.00 0.00 O ATOM 0 H GLU A 44 3.182 -1.269 -0.501 1.00 0.00 H new ATOM 0 HA GLU A 44 2.721 -2.981 -2.669 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.804 -2.603 -1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.054 -3.711 -0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.622 -4.938 -1.402 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.000 -5.462 -1.809 1.00 0.00 H new ATOM 358 N HIS A 45 1.178 -3.756 0.118 1.00 0.00 N ATOM 359 CA HIS A 45 0.196 -4.637 0.714 1.00 0.00 C ATOM 360 C HIS A 45 -1.176 -4.309 0.146 1.00 0.00 C ATOM 361 O HIS A 45 -2.019 -5.188 -0.014 1.00 0.00 O ATOM 362 CB HIS A 45 0.207 -4.471 2.236 1.00 0.00 C ATOM 363 CG HIS A 45 -0.456 -5.583 2.997 1.00 0.00 C ATOM 364 ND1 HIS A 45 0.229 -6.395 3.868 1.00 0.00 N ATOM 365 CD2 HIS A 45 -1.751 -5.983 3.056 1.00 0.00 C ATOM 366 CE1 HIS A 45 -0.606 -7.241 4.434 1.00 0.00 C ATOM 367 NE2 HIS A 45 -1.819 -7.014 3.962 1.00 0.00 N ATOM 0 H HIS A 45 1.447 -2.965 0.703 1.00 0.00 H new ATOM 0 HA HIS A 45 0.437 -5.674 0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.241 -4.387 2.571 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.287 -3.533 2.488 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.232 -6.349 4.049 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.575 -5.568 2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.343 -7.994 5.162 1.00 0.00 H new ATOM 376 N ILE A 46 -1.378 -3.038 -0.176 1.00 0.00 N ATOM 377 CA ILE A 46 -2.643 -2.573 -0.729 1.00 0.00 C ATOM 378 C ILE A 46 -2.847 -3.112 -2.134 1.00 0.00 C ATOM 379 O ILE A 46 -3.959 -3.438 -2.527 1.00 0.00 O ATOM 380 CB ILE A 46 -2.712 -1.040 -0.774 1.00 0.00 C ATOM 381 CG1 ILE A 46 -2.273 -0.446 0.552 1.00 0.00 C ATOM 382 CG2 ILE A 46 -4.123 -0.578 -1.082 1.00 0.00 C ATOM 383 CD1 ILE A 46 -2.213 1.053 0.531 1.00 0.00 C ATOM 0 H ILE A 46 -0.677 -2.306 -0.063 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.430 -2.944 -0.072 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.040 -0.699 -1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.963 -0.766 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.291 -0.840 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.151 0.511 -1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.432 -0.974 -2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.801 -0.939 -0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.893 1.418 1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.502 1.378 -0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.200 1.453 0.300 1.00 0.00 H new ATOM 395 N GLN A 47 -1.763 -3.233 -2.875 1.00 0.00 N ATOM 396 CA GLN A 47 -1.844 -3.690 -4.253 1.00 0.00 C ATOM 397 C GLN A 47 -2.141 -5.174 -4.287 1.00 0.00 C ATOM 398 O GLN A 47 -3.055 -5.621 -4.975 1.00 0.00 O ATOM 399 CB GLN A 47 -0.545 -3.408 -5.007 1.00 0.00 C ATOM 400 CG GLN A 47 -0.250 -1.934 -5.217 1.00 0.00 C ATOM 401 CD GLN A 47 -1.292 -1.221 -6.060 1.00 0.00 C ATOM 402 OE1 GLN A 47 -1.938 -1.823 -6.918 1.00 0.00 O ATOM 403 NE2 GLN A 47 -1.448 0.075 -5.827 1.00 0.00 N ATOM 0 H GLN A 47 -0.819 -3.023 -2.550 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.650 -3.143 -4.743 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.284 -3.858 -4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.589 -3.899 -5.979 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.182 -1.443 -4.246 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.724 -1.831 -5.695 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.891 0.534 -5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.125 0.613 -6.369 1.00 0.00 H new ATOM 412 N ARG A 48 -1.383 -5.934 -3.507 1.00 0.00 N ATOM 413 CA ARG A 48 -1.540 -7.380 -3.469 1.00 0.00 C ATOM 414 C ARG A 48 -2.949 -7.778 -3.028 1.00 0.00 C ATOM 415 O ARG A 48 -3.454 -8.813 -3.441 1.00 0.00 O ATOM 416 CB ARG A 48 -0.471 -8.017 -2.570 1.00 0.00 C ATOM 417 CG ARG A 48 -0.419 -7.461 -1.166 1.00 0.00 C ATOM 418 CD ARG A 48 -1.271 -8.280 -0.223 1.00 0.00 C ATOM 419 NE ARG A 48 -0.659 -9.574 0.063 1.00 0.00 N ATOM 420 CZ ARG A 48 -1.030 -10.729 -0.488 1.00 0.00 C ATOM 421 NH1 ARG A 48 -2.013 -10.771 -1.381 1.00 0.00 N ATOM 422 NH2 ARG A 48 -0.404 -11.847 -0.147 1.00 0.00 N ATOM 0 H ARG A 48 -0.654 -5.572 -2.893 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.400 -7.760 -4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.653 -9.090 -2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.505 -7.883 -3.037 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.612 -7.452 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.765 -6.427 -1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.416 -7.731 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.258 -8.432 -0.661 1.00 0.00 H new ATOM 0 HE ARG A 48 0.109 -9.596 0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.493 -9.913 -1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.288 -11.662 -1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.356 -11.819 0.533 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.682 -12.735 -0.564 1.00 0.00 H new ATOM 436 N ILE A 49 -3.585 -6.964 -2.190 1.00 0.00 N ATOM 437 CA ILE A 49 -4.961 -7.237 -1.783 1.00 0.00 C ATOM 438 C ILE A 49 -5.959 -6.657 -2.790 1.00 0.00 C ATOM 439 O ILE A 49 -7.000 -7.261 -3.064 1.00 0.00 O ATOM 440 CB ILE A 49 -5.262 -6.711 -0.358 1.00 0.00 C ATOM 441 CG1 ILE A 49 -6.726 -6.957 0.026 1.00 0.00 C ATOM 442 CG2 ILE A 49 -4.930 -5.247 -0.256 1.00 0.00 C ATOM 443 CD1 ILE A 49 -7.159 -8.392 -0.157 1.00 0.00 C ATOM 0 H ILE A 49 -3.177 -6.122 -1.784 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.076 -8.321 -1.764 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.634 -7.261 0.343 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.874 -6.670 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.366 -6.312 -0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.148 -4.894 0.752 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.872 -5.098 -0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.529 -4.687 -0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.205 -8.496 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.042 -8.677 -1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.543 -9.040 0.467 1.00 0.00 H new ATOM 455 N TYR A 50 -5.631 -5.503 -3.357 1.00 0.00 N ATOM 456 CA TYR A 50 -6.481 -4.870 -4.359 1.00 0.00 C ATOM 457 C TYR A 50 -6.649 -5.802 -5.554 1.00 0.00 C ATOM 458 O TYR A 50 -7.714 -5.859 -6.177 1.00 0.00 O ATOM 459 CB TYR A 50 -5.857 -3.546 -4.804 1.00 0.00 C ATOM 460 CG TYR A 50 -6.859 -2.482 -5.184 1.00 0.00 C ATOM 461 CD1 TYR A 50 -7.838 -2.076 -4.283 1.00 0.00 C ATOM 462 CD2 TYR A 50 -6.816 -1.869 -6.428 1.00 0.00 C ATOM 463 CE1 TYR A 50 -8.753 -1.100 -4.620 1.00 0.00 C ATOM 464 CE2 TYR A 50 -7.725 -0.888 -6.770 1.00 0.00 C ATOM 465 CZ TYR A 50 -8.691 -0.505 -5.862 1.00 0.00 C ATOM 466 OH TYR A 50 -9.600 0.469 -6.200 1.00 0.00 O ATOM 0 H TYR A 50 -4.780 -4.985 -3.140 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.462 -4.670 -3.927 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.229 -3.165 -3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.204 -3.734 -5.656 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.882 -2.532 -3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.059 -2.164 -7.140 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.514 -0.803 -3.914 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.680 -0.422 -7.744 1.00 0.00 H new ATOM 0 HH TYR A 50 -9.417 0.786 -7.109 1.00 0.00 H new ATOM 476 N GLU A 51 -5.578 -6.516 -5.870 1.00 0.00 N ATOM 477 CA GLU A 51 -5.593 -7.528 -6.916 1.00 0.00 C ATOM 478 C GLU A 51 -6.348 -8.784 -6.470 1.00 0.00 C ATOM 479 O GLU A 51 -6.997 -9.446 -7.281 1.00 0.00 O ATOM 480 CB GLU A 51 -4.164 -7.900 -7.303 1.00 0.00 C ATOM 481 CG GLU A 51 -3.342 -6.730 -7.833 1.00 0.00 C ATOM 482 CD GLU A 51 -1.959 -7.146 -8.286 1.00 0.00 C ATOM 483 OE1 GLU A 51 -1.858 -7.871 -9.297 1.00 0.00 O ATOM 484 OE2 GLU A 51 -0.965 -6.744 -7.643 1.00 0.00 O ATOM 0 H GLU A 51 -4.675 -6.410 -5.409 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.110 -7.108 -7.779 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.660 -8.320 -6.433 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.196 -8.682 -8.062 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.870 -6.269 -8.668 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.252 -5.972 -7.055 1.00 0.00 H new ATOM 491 N MET A 52 -6.252 -9.106 -5.180 1.00 0.00 N ATOM 492 CA MET A 52 -6.865 -10.323 -4.633 1.00 0.00 C ATOM 493 C MET A 52 -8.371 -10.352 -4.841 1.00 0.00 C ATOM 494 O MET A 52 -8.901 -11.232 -5.514 1.00 0.00 O ATOM 495 CB MET A 52 -6.592 -10.459 -3.130 1.00 0.00 C ATOM 496 CG MET A 52 -5.232 -11.031 -2.784 1.00 0.00 C ATOM 497 SD MET A 52 -5.002 -12.707 -3.406 1.00 0.00 S ATOM 498 CE MET A 52 -6.304 -13.576 -2.539 1.00 0.00 C ATOM 0 H MET A 52 -5.755 -8.542 -4.491 1.00 0.00 H new ATOM 0 HA MET A 52 -6.411 -11.153 -5.175 1.00 0.00 H new ATOM 0 HB2 MET A 52 -6.687 -9.477 -2.667 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.361 -11.094 -2.691 1.00 0.00 H new ATOM 0 HG2 MET A 52 -4.456 -10.386 -3.195 1.00 0.00 H new ATOM 0 HG3 MET A 52 -5.107 -11.030 -1.701 1.00 0.00 H new ATOM 0 HE1 MET A 52 -6.103 -14.647 -2.560 1.00 0.00 H new ATOM 0 HE2 MET A 52 -6.344 -13.234 -1.505 1.00 0.00 H new ATOM 0 HE3 MET A 52 -7.260 -13.377 -3.024 1.00 0.00 H new ATOM 508 N CYS A 53 -9.057 -9.377 -4.268 1.00 0.00 N ATOM 509 CA CYS A 53 -10.511 -9.411 -4.214 1.00 0.00 C ATOM 510 C CYS A 53 -11.115 -8.464 -5.249 1.00 0.00 C ATOM 511 O CYS A 53 -12.270 -8.053 -5.131 1.00 0.00 O ATOM 512 CB CYS A 53 -10.989 -9.059 -2.799 1.00 0.00 C ATOM 513 SG CYS A 53 -12.673 -9.608 -2.424 1.00 0.00 S ATOM 0 H CYS A 53 -8.634 -8.556 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.848 -10.419 -4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.305 -9.503 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.934 -7.978 -2.668 1.00 0.00 H new ATOM 0 HG CYS A 53 -12.981 -9.265 -1.208 1.00 0.00 H new ATOM 519 N ASP A 54 -10.320 -8.136 -6.265 1.00 0.00 N ATOM 520 CA ASP A 54 -10.772 -7.319 -7.393 1.00 0.00 C ATOM 521 C ASP A 54 -11.317 -5.967 -6.934 1.00 0.00 C ATOM 522 O ASP A 54 -12.529 -5.733 -6.929 1.00 0.00 O ATOM 523 CB ASP A 54 -11.821 -8.077 -8.215 1.00 0.00 C ATOM 524 CG ASP A 54 -12.281 -7.317 -9.446 1.00 0.00 C ATOM 525 OD1 ASP A 54 -11.473 -6.568 -10.031 1.00 0.00 O ATOM 526 OD2 ASP A 54 -13.455 -7.488 -9.847 1.00 0.00 O ATOM 0 H ASP A 54 -9.345 -8.428 -6.331 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.906 -7.121 -8.025 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.407 -9.037 -8.523 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.684 -8.289 -7.584 1.00 0.00 H new ATOM 531 N ARG A 55 -10.403 -5.100 -6.508 1.00 0.00 N ATOM 532 CA ARG A 55 -10.730 -3.726 -6.126 1.00 0.00 C ATOM 533 C ARG A 55 -11.689 -3.651 -4.939 1.00 0.00 C ATOM 534 O ARG A 55 -12.344 -2.630 -4.728 1.00 0.00 O ATOM 535 CB ARG A 55 -11.304 -2.951 -7.312 1.00 0.00 C ATOM 536 CG ARG A 55 -10.257 -2.566 -8.338 1.00 0.00 C ATOM 537 CD ARG A 55 -10.813 -1.567 -9.332 1.00 0.00 C ATOM 538 NE ARG A 55 -9.762 -0.958 -10.148 1.00 0.00 N ATOM 539 CZ ARG A 55 -9.971 -0.387 -11.331 1.00 0.00 C ATOM 540 NH1 ARG A 55 -11.178 -0.403 -11.881 1.00 0.00 N ATOM 541 NH2 ARG A 55 -8.962 0.187 -11.972 1.00 0.00 N ATOM 0 H ARG A 55 -9.413 -5.329 -6.417 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.793 -3.266 -5.813 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.072 -3.555 -7.795 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.793 -2.048 -6.945 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.389 -2.139 -7.835 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.914 -3.456 -8.865 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.533 -2.065 -9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.354 -0.786 -8.797 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.808 -0.972 -9.787 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.953 -0.855 -11.396 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.331 0.037 -12.788 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.030 0.189 -11.558 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.118 0.626 -12.879 1.00 0.00 H new ATOM 555 N ASN A 56 -11.756 -4.715 -4.152 1.00 0.00 N ATOM 556 CA ASN A 56 -12.573 -4.704 -2.943 1.00 0.00 C ATOM 557 C ASN A 56 -11.865 -3.901 -1.854 1.00 0.00 C ATOM 558 O ASN A 56 -10.999 -4.413 -1.146 1.00 0.00 O ATOM 559 CB ASN A 56 -12.863 -6.139 -2.474 1.00 0.00 C ATOM 560 CG ASN A 56 -13.785 -6.210 -1.263 1.00 0.00 C ATOM 561 OD1 ASN A 56 -13.744 -5.363 -0.376 1.00 0.00 O ATOM 562 ND2 ASN A 56 -14.632 -7.225 -1.223 1.00 0.00 N ATOM 0 H ASN A 56 -11.261 -5.590 -4.324 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.529 -4.228 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -13.312 -6.697 -3.295 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -11.921 -6.631 -2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.277 -7.321 -0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -14.641 -7.912 -1.977 1.00 0.00 H new ATOM 569 N VAL A 57 -12.233 -2.629 -1.752 1.00 0.00 N ATOM 570 CA VAL A 57 -11.620 -1.707 -0.802 1.00 0.00 C ATOM 571 C VAL A 57 -11.843 -2.171 0.637 1.00 0.00 C ATOM 572 O VAL A 57 -10.976 -1.996 1.499 1.00 0.00 O ATOM 573 CB VAL A 57 -12.189 -0.282 -0.971 1.00 0.00 C ATOM 574 CG1 VAL A 57 -11.500 0.700 -0.036 1.00 0.00 C ATOM 575 CG2 VAL A 57 -12.060 0.177 -2.417 1.00 0.00 C ATOM 0 H VAL A 57 -12.964 -2.208 -2.325 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.550 -1.693 -1.009 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.246 -0.310 -0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.922 1.695 -0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -11.651 0.386 0.997 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.433 0.724 -0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.466 1.184 -2.517 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.009 0.180 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.612 -0.503 -3.065 1.00 0.00 H new ATOM 585 N SER A 58 -12.997 -2.780 0.882 1.00 0.00 N ATOM 586 CA SER A 58 -13.356 -3.257 2.210 1.00 0.00 C ATOM 587 C SER A 58 -12.333 -4.271 2.723 1.00 0.00 C ATOM 588 O SER A 58 -11.801 -4.126 3.827 1.00 0.00 O ATOM 589 CB SER A 58 -14.750 -3.886 2.172 1.00 0.00 C ATOM 590 OG SER A 58 -15.691 -3.004 1.582 1.00 0.00 O ATOM 0 H SER A 58 -13.706 -2.956 0.170 1.00 0.00 H new ATOM 0 HA SER A 58 -13.361 -2.408 2.894 1.00 0.00 H new ATOM 0 HB2 SER A 58 -14.717 -4.818 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 58 -15.067 -4.137 3.184 1.00 0.00 H new ATOM 0 HG SER A 58 -16.574 -3.429 1.568 1.00 0.00 H new ATOM 596 N GLU A 59 -12.045 -5.285 1.911 1.00 0.00 N ATOM 597 CA GLU A 59 -11.060 -6.294 2.283 1.00 0.00 C ATOM 598 C GLU A 59 -9.682 -5.670 2.337 1.00 0.00 C ATOM 599 O GLU A 59 -8.885 -5.985 3.215 1.00 0.00 O ATOM 600 CB GLU A 59 -11.048 -7.458 1.284 1.00 0.00 C ATOM 601 CG GLU A 59 -10.125 -8.610 1.684 1.00 0.00 C ATOM 602 CD GLU A 59 -10.698 -9.450 2.810 1.00 0.00 C ATOM 603 OE1 GLU A 59 -10.656 -9.012 3.974 1.00 0.00 O ATOM 604 OE2 GLU A 59 -11.187 -10.565 2.531 1.00 0.00 O ATOM 0 H GLU A 59 -12.477 -5.429 0.998 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.333 -6.683 3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.063 -7.840 1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -10.742 -7.083 0.308 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.945 -9.245 0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.159 -8.208 1.990 1.00 0.00 H new ATOM 611 N THR A 60 -9.416 -4.774 1.398 1.00 0.00 N ATOM 612 CA THR A 60 -8.122 -4.128 1.316 1.00 0.00 C ATOM 613 C THR A 60 -7.790 -3.410 2.623 1.00 0.00 C ATOM 614 O THR A 60 -6.778 -3.698 3.243 1.00 0.00 O ATOM 615 CB THR A 60 -8.063 -3.140 0.136 1.00 0.00 C ATOM 616 OG1 THR A 60 -8.461 -3.802 -1.070 1.00 0.00 O ATOM 617 CG2 THR A 60 -6.657 -2.600 -0.040 1.00 0.00 C ATOM 0 H THR A 60 -10.082 -4.480 0.683 1.00 0.00 H new ATOM 0 HA THR A 60 -7.377 -4.905 1.146 1.00 0.00 H new ATOM 0 HB THR A 60 -8.740 -2.312 0.349 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.434 -3.917 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.637 -1.904 -0.879 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.350 -2.082 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.972 -3.425 -0.237 1.00 0.00 H new ATOM 625 N ALA A 61 -8.666 -2.510 3.053 1.00 0.00 N ATOM 626 CA ALA A 61 -8.483 -1.781 4.309 1.00 0.00 C ATOM 627 C ALA A 61 -8.313 -2.745 5.478 1.00 0.00 C ATOM 628 O ALA A 61 -7.444 -2.556 6.321 1.00 0.00 O ATOM 629 CB ALA A 61 -9.677 -0.879 4.553 1.00 0.00 C ATOM 0 H ALA A 61 -9.517 -2.264 2.548 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.579 -1.177 4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.539 -0.337 5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.769 -0.168 3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.583 -1.483 4.614 1.00 0.00 H new ATOM 635 N ARG A 62 -9.121 -3.796 5.505 1.00 0.00 N ATOM 636 CA ARG A 62 -9.087 -4.756 6.603 1.00 0.00 C ATOM 637 C ARG A 62 -7.768 -5.521 6.605 1.00 0.00 C ATOM 638 O ARG A 62 -7.135 -5.695 7.647 1.00 0.00 O ATOM 639 CB ARG A 62 -10.283 -5.713 6.497 1.00 0.00 C ATOM 640 CG ARG A 62 -10.180 -6.958 7.373 1.00 0.00 C ATOM 641 CD ARG A 62 -9.525 -8.111 6.626 1.00 0.00 C ATOM 642 NE ARG A 62 -9.298 -9.277 7.473 1.00 0.00 N ATOM 643 CZ ARG A 62 -9.553 -10.525 7.094 1.00 0.00 C ATOM 644 NH1 ARG A 62 -10.120 -10.762 5.916 1.00 0.00 N ATOM 645 NH2 ARG A 62 -9.243 -11.532 7.895 1.00 0.00 N ATOM 0 H ARG A 62 -9.808 -4.007 4.781 1.00 0.00 H new ATOM 0 HA ARG A 62 -9.159 -4.218 7.548 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.190 -5.171 6.764 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -10.392 -6.024 5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -9.602 -6.728 8.268 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -11.175 -7.255 7.703 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -10.155 -8.397 5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -8.573 -7.777 6.213 1.00 0.00 H new ATOM 0 HE ARG A 62 -8.922 -9.126 8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -10.361 -9.985 5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -10.315 -11.721 5.627 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -8.810 -11.349 8.800 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -9.437 -12.491 7.607 1.00 0.00 H new ATOM 659 N ARG A 63 -7.357 -5.953 5.426 1.00 0.00 N ATOM 660 CA ARG A 63 -6.146 -6.743 5.265 1.00 0.00 C ATOM 661 C ARG A 63 -4.921 -5.840 5.396 1.00 0.00 C ATOM 662 O ARG A 63 -3.815 -6.302 5.669 1.00 0.00 O ATOM 663 CB ARG A 63 -6.201 -7.437 3.901 1.00 0.00 C ATOM 664 CG ARG A 63 -5.181 -8.538 3.683 1.00 0.00 C ATOM 665 CD ARG A 63 -5.673 -9.496 2.608 1.00 0.00 C ATOM 666 NE ARG A 63 -4.602 -10.277 2.003 1.00 0.00 N ATOM 667 CZ ARG A 63 -4.721 -11.557 1.643 1.00 0.00 C ATOM 668 NH1 ARG A 63 -5.860 -12.209 1.858 1.00 0.00 N ATOM 669 NH2 ARG A 63 -3.697 -12.189 1.081 1.00 0.00 N ATOM 0 H ARG A 63 -7.851 -5.767 4.553 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.072 -7.505 6.041 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -7.197 -7.858 3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.067 -6.684 3.125 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -4.225 -8.106 3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -5.012 -9.079 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -6.408 -10.174 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -6.184 -8.928 1.830 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.705 -9.817 1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -6.646 -11.731 2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -5.948 -13.187 1.582 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.818 -11.696 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.790 -13.167 0.807 1.00 0.00 H new ATOM 683 N LEU A 64 -5.147 -4.546 5.206 1.00 0.00 N ATOM 684 CA LEU A 64 -4.121 -3.523 5.396 1.00 0.00 C ATOM 685 C LEU A 64 -4.065 -3.081 6.850 1.00 0.00 C ATOM 686 O LEU A 64 -3.146 -2.370 7.257 1.00 0.00 O ATOM 687 CB LEU A 64 -4.421 -2.309 4.513 1.00 0.00 C ATOM 688 CG LEU A 64 -3.645 -2.229 3.204 1.00 0.00 C ATOM 689 CD1 LEU A 64 -2.163 -2.045 3.485 1.00 0.00 C ATOM 690 CD2 LEU A 64 -3.879 -3.474 2.377 1.00 0.00 C ATOM 0 H LEU A 64 -6.050 -4.173 4.914 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.158 -3.952 5.117 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.486 -2.307 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.218 -1.406 5.089 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.000 -1.369 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.618 -1.989 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.011 -1.124 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.795 -2.890 4.067 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.318 -3.402 1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.546 -4.349 2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.942 -3.569 2.155 1.00 0.00 H new ATOM 702 N ASN A 65 -5.074 -3.496 7.613 1.00 0.00 N ATOM 703 CA ASN A 65 -5.195 -3.154 9.028 1.00 0.00 C ATOM 704 C ASN A 65 -5.513 -1.674 9.183 1.00 0.00 C ATOM 705 O ASN A 65 -5.130 -1.041 10.168 1.00 0.00 O ATOM 706 CB ASN A 65 -3.919 -3.516 9.806 1.00 0.00 C ATOM 707 CG ASN A 65 -3.603 -5.001 9.773 1.00 0.00 C ATOM 708 OD1 ASN A 65 -4.629 -5.836 9.723 1.00 0.00 O flip ATOM 709 ND2 ASN A 65 -2.436 -5.397 9.796 1.00 0.00 N flip ATOM 0 H ASN A 65 -5.834 -4.081 7.265 1.00 0.00 H new ATOM 0 HA ASN A 65 -6.013 -3.739 9.448 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.077 -2.962 9.390 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.030 -3.197 10.842 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -1.670 -4.725 9.835 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.236 -6.397 9.776 1.00 0.00 H new ATOM 716 N MET A 66 -6.234 -1.132 8.211 1.00 0.00 N ATOM 717 CA MET A 66 -6.630 0.262 8.247 1.00 0.00 C ATOM 718 C MET A 66 -8.122 0.436 8.057 1.00 0.00 C ATOM 719 O MET A 66 -8.846 -0.497 7.710 1.00 0.00 O ATOM 720 CB MET A 66 -5.855 1.110 7.227 1.00 0.00 C ATOM 721 CG MET A 66 -5.662 0.522 5.850 1.00 0.00 C ATOM 722 SD MET A 66 -3.979 0.792 5.257 1.00 0.00 S ATOM 723 CE MET A 66 -4.258 2.041 4.010 1.00 0.00 C ATOM 0 H MET A 66 -6.555 -1.641 7.388 1.00 0.00 H new ATOM 0 HA MET A 66 -6.376 0.623 9.244 1.00 0.00 H new ATOM 0 HB2 MET A 66 -6.371 2.064 7.118 1.00 0.00 H new ATOM 0 HB3 MET A 66 -4.871 1.325 7.644 1.00 0.00 H new ATOM 0 HG2 MET A 66 -5.875 -0.547 5.875 1.00 0.00 H new ATOM 0 HG3 MET A 66 -6.372 0.973 5.156 1.00 0.00 H new ATOM 0 HE1 MET A 66 -3.958 1.656 3.036 1.00 0.00 H new ATOM 0 HE2 MET A 66 -5.316 2.302 3.987 1.00 0.00 H new ATOM 0 HE3 MET A 66 -3.670 2.928 4.246 1.00 0.00 H new ATOM 733 N HIS A 67 -8.560 1.649 8.320 1.00 0.00 N ATOM 734 CA HIS A 67 -9.958 2.023 8.257 1.00 0.00 C ATOM 735 C HIS A 67 -10.352 2.291 6.802 1.00 0.00 C ATOM 736 O HIS A 67 -9.479 2.491 5.953 1.00 0.00 O ATOM 737 CB HIS A 67 -10.133 3.273 9.123 1.00 0.00 C ATOM 738 CG HIS A 67 -11.524 3.530 9.618 1.00 0.00 C ATOM 739 ND1 HIS A 67 -12.206 4.695 9.356 1.00 0.00 N ATOM 740 CD2 HIS A 67 -12.342 2.787 10.402 1.00 0.00 C ATOM 741 CE1 HIS A 67 -13.379 4.660 9.958 1.00 0.00 C ATOM 742 NE2 HIS A 67 -13.489 3.514 10.600 1.00 0.00 N ATOM 0 H HIS A 67 -7.944 2.417 8.588 1.00 0.00 H new ATOM 0 HA HIS A 67 -10.603 1.226 8.628 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -9.470 3.192 9.984 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -9.805 4.140 8.549 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -12.131 1.805 10.798 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -14.125 5.440 9.930 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -14.293 3.217 11.152 1.00 0.00 H new ATOM 751 N ARG A 68 -11.653 2.277 6.514 1.00 0.00 N ATOM 752 CA ARG A 68 -12.157 2.496 5.153 1.00 0.00 C ATOM 753 C ARG A 68 -11.589 3.771 4.538 1.00 0.00 C ATOM 754 O ARG A 68 -11.050 3.754 3.430 1.00 0.00 O ATOM 755 CB ARG A 68 -13.683 2.591 5.157 1.00 0.00 C ATOM 756 CG ARG A 68 -14.287 2.754 3.770 1.00 0.00 C ATOM 757 CD ARG A 68 -14.137 1.487 2.946 1.00 0.00 C ATOM 758 NE ARG A 68 -14.811 0.357 3.581 1.00 0.00 N ATOM 759 CZ ARG A 68 -15.999 -0.108 3.202 1.00 0.00 C ATOM 760 NH1 ARG A 68 -16.603 0.396 2.133 1.00 0.00 N ATOM 761 NH2 ARG A 68 -16.576 -1.086 3.886 1.00 0.00 N ATOM 0 H ARG A 68 -12.383 2.116 7.208 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.836 1.644 4.554 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -14.093 1.693 5.620 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.984 3.435 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -15.343 3.008 3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -13.802 3.584 3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -14.551 1.647 1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -13.079 1.257 2.818 1.00 0.00 H new ATOM 0 HE ARG A 68 -14.343 -0.103 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -16.157 1.142 1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -17.513 0.037 1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -16.109 -1.482 4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -17.487 -1.443 3.596 1.00 0.00 H new ATOM 775 N ARG A 69 -11.712 4.873 5.268 1.00 0.00 N ATOM 776 CA ARG A 69 -11.280 6.172 4.769 1.00 0.00 C ATOM 777 C ARG A 69 -9.776 6.195 4.545 1.00 0.00 C ATOM 778 O ARG A 69 -9.283 6.917 3.686 1.00 0.00 O ATOM 779 CB ARG A 69 -11.693 7.283 5.736 1.00 0.00 C ATOM 780 CG ARG A 69 -13.193 7.327 5.985 1.00 0.00 C ATOM 781 CD ARG A 69 -13.962 7.509 4.686 1.00 0.00 C ATOM 782 NE ARG A 69 -15.378 7.187 4.839 1.00 0.00 N ATOM 783 CZ ARG A 69 -16.240 7.120 3.828 1.00 0.00 C ATOM 784 NH1 ARG A 69 -15.856 7.434 2.595 1.00 0.00 N ATOM 785 NH2 ARG A 69 -17.497 6.758 4.055 1.00 0.00 N ATOM 0 H ARG A 69 -12.108 4.893 6.208 1.00 0.00 H new ATOM 0 HA ARG A 69 -11.769 6.346 3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -11.177 7.141 6.685 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -11.368 8.244 5.337 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.510 6.405 6.472 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.427 8.145 6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.859 8.539 4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.527 6.873 3.915 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.728 7.002 5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -14.895 7.728 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -16.522 7.380 1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.799 6.532 5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.160 6.706 3.282 1.00 0.00 H new ATOM 799 N THR A 70 -9.056 5.393 5.315 1.00 0.00 N ATOM 800 CA THR A 70 -7.622 5.257 5.145 1.00 0.00 C ATOM 801 C THR A 70 -7.302 4.691 3.768 1.00 0.00 C ATOM 802 O THR A 70 -6.634 5.340 2.969 1.00 0.00 O ATOM 803 CB THR A 70 -7.029 4.358 6.238 1.00 0.00 C ATOM 804 OG1 THR A 70 -7.638 4.681 7.497 1.00 0.00 O ATOM 805 CG2 THR A 70 -5.522 4.552 6.338 1.00 0.00 C ATOM 0 H THR A 70 -9.446 4.825 6.067 1.00 0.00 H new ATOM 0 HA THR A 70 -7.173 6.246 5.231 1.00 0.00 H new ATOM 0 HB THR A 70 -7.227 3.317 5.982 1.00 0.00 H new ATOM 0 HG1 THR A 70 -7.157 4.226 8.219 1.00 0.00 H new ATOM 0 HG21 THR A 70 -5.123 3.905 7.119 1.00 0.00 H new ATOM 0 HG22 THR A 70 -5.058 4.298 5.385 1.00 0.00 H new ATOM 0 HG23 THR A 70 -5.304 5.592 6.582 1.00 0.00 H new ATOM 813 N LEU A 71 -7.826 3.508 3.478 1.00 0.00 N ATOM 814 CA LEU A 71 -7.583 2.848 2.199 1.00 0.00 C ATOM 815 C LEU A 71 -7.994 3.762 1.043 1.00 0.00 C ATOM 816 O LEU A 71 -7.241 3.935 0.085 1.00 0.00 O ATOM 817 CB LEU A 71 -8.364 1.527 2.144 1.00 0.00 C ATOM 818 CG LEU A 71 -7.691 0.371 1.393 1.00 0.00 C ATOM 819 CD1 LEU A 71 -7.465 0.725 -0.064 1.00 0.00 C ATOM 820 CD2 LEU A 71 -6.375 -0.005 2.058 1.00 0.00 C ATOM 0 H LEU A 71 -8.425 2.982 4.114 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.518 2.634 2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.561 1.203 3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.331 1.720 1.679 1.00 0.00 H new ATOM 0 HG LEU A 71 -8.360 -0.489 1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -6.987 -0.112 -0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.422 0.939 -0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.823 1.604 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.913 -0.827 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.706 0.856 2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.562 -0.314 3.086 1.00 0.00 H new ATOM 832 N GLN A 72 -9.175 4.363 1.157 1.00 0.00 N ATOM 833 CA GLN A 72 -9.676 5.288 0.141 1.00 0.00 C ATOM 834 C GLN A 72 -8.703 6.435 -0.091 1.00 0.00 C ATOM 835 O GLN A 72 -8.395 6.762 -1.230 1.00 0.00 O ATOM 836 CB GLN A 72 -11.042 5.846 0.549 1.00 0.00 C ATOM 837 CG GLN A 72 -11.657 6.781 -0.486 1.00 0.00 C ATOM 838 CD GLN A 72 -12.138 6.058 -1.733 1.00 0.00 C ATOM 839 OE1 GLN A 72 -11.627 5.000 -2.096 1.00 0.00 O ATOM 840 NE2 GLN A 72 -13.112 6.640 -2.413 1.00 0.00 N ATOM 0 H GLN A 72 -9.807 4.226 1.946 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.779 4.729 -0.789 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -11.725 5.016 0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -10.939 6.381 1.493 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -12.496 7.311 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.921 7.533 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.512 7.518 -2.081 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.463 6.211 -3.269 1.00 0.00 H new ATOM 849 N ARG A 73 -8.205 7.034 0.983 1.00 0.00 N ATOM 850 CA ARG A 73 -7.321 8.184 0.858 1.00 0.00 C ATOM 851 C ARG A 73 -5.963 7.800 0.294 1.00 0.00 C ATOM 852 O ARG A 73 -5.319 8.610 -0.361 1.00 0.00 O ATOM 853 CB ARG A 73 -7.160 8.902 2.188 1.00 0.00 C ATOM 854 CG ARG A 73 -8.412 9.647 2.593 1.00 0.00 C ATOM 855 CD ARG A 73 -8.176 10.492 3.823 1.00 0.00 C ATOM 856 NE ARG A 73 -7.760 9.688 4.972 1.00 0.00 N ATOM 857 CZ ARG A 73 -8.273 9.817 6.195 1.00 0.00 C ATOM 858 NH1 ARG A 73 -9.229 10.710 6.422 1.00 0.00 N ATOM 859 NH2 ARG A 73 -7.827 9.059 7.192 1.00 0.00 N ATOM 0 H ARG A 73 -8.396 6.745 1.942 1.00 0.00 H new ATOM 0 HA ARG A 73 -7.791 8.868 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -6.905 8.177 2.961 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.328 9.603 2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -8.741 10.282 1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -9.214 8.935 2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -7.412 11.239 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -9.089 11.033 4.071 1.00 0.00 H new ATOM 0 HE ARG A 73 -7.034 8.986 4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -9.570 11.297 5.660 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -9.622 10.809 7.358 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -7.089 8.375 7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -8.223 9.161 8.127 1.00 0.00 H new ATOM 873 N ILE A 74 -5.524 6.573 0.546 1.00 0.00 N ATOM 874 CA ILE A 74 -4.288 6.092 -0.056 1.00 0.00 C ATOM 875 C ILE A 74 -4.494 5.840 -1.555 1.00 0.00 C ATOM 876 O ILE A 74 -3.654 6.218 -2.373 1.00 0.00 O ATOM 877 CB ILE A 74 -3.744 4.815 0.635 1.00 0.00 C ATOM 878 CG1 ILE A 74 -2.929 5.158 1.890 1.00 0.00 C ATOM 879 CG2 ILE A 74 -2.885 4.008 -0.319 1.00 0.00 C ATOM 880 CD1 ILE A 74 -3.752 5.358 3.142 1.00 0.00 C ATOM 0 H ILE A 74 -5.996 5.903 1.153 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.539 6.871 0.084 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.607 4.220 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.209 4.359 2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -2.357 6.066 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.515 3.117 0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -3.480 3.712 -1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -2.041 4.614 -0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -3.093 5.596 3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.454 6.178 2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -4.304 4.445 3.365 1.00 0.00 H new ATOM 892 N LEU A 75 -5.620 5.217 -1.912 1.00 0.00 N ATOM 893 CA LEU A 75 -5.970 5.018 -3.321 1.00 0.00 C ATOM 894 C LEU A 75 -6.107 6.373 -4.006 1.00 0.00 C ATOM 895 O LEU A 75 -5.567 6.604 -5.090 1.00 0.00 O ATOM 896 CB LEU A 75 -7.304 4.270 -3.462 1.00 0.00 C ATOM 897 CG LEU A 75 -7.392 2.898 -2.794 1.00 0.00 C ATOM 898 CD1 LEU A 75 -8.803 2.346 -2.914 1.00 0.00 C ATOM 899 CD2 LEU A 75 -6.392 1.930 -3.403 1.00 0.00 C ATOM 0 H LEU A 75 -6.301 4.844 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.179 4.427 -3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.093 4.900 -3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.515 4.146 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 75 -7.147 3.016 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.853 1.368 -2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.502 3.026 -2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.067 2.248 -3.967 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.476 0.962 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -6.599 1.814 -4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.382 2.319 -3.270 1.00 0.00 H new ATOM 911 N ALA A 76 -6.820 7.271 -3.331 1.00 0.00 N ATOM 912 CA ALA A 76 -7.140 8.587 -3.858 1.00 0.00 C ATOM 913 C ALA A 76 -5.927 9.518 -3.824 1.00 0.00 C ATOM 914 O ALA A 76 -5.932 10.587 -4.430 1.00 0.00 O ATOM 915 CB ALA A 76 -8.300 9.174 -3.064 1.00 0.00 C ATOM 0 H ALA A 76 -7.193 7.101 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 76 -7.431 8.485 -4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.545 10.162 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.169 8.522 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.017 9.259 -2.015 1.00 0.00 H new