USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 657 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 658 MET CE :methyl -148:sc= -1.92 (180deg=-4!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.18 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 33:sc= 0.0489 USER MOD Single : B 641 HIS : no HD1:sc= -0.899 K(o=-0.9,f=-1.9) USER MOD Single : B 643 THR OG1 : rot 87:sc= 0.37 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.472 USER MOD Single : B 657 MET CE :methyl -111:sc= -0.505 (180deg=-4.69!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.88 (180deg=-3.92!) USER MOD Single : B 662 THR OG1 : rot 79:sc= 1.15 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.004 4.477 0.590 1.00 73.41 N ATOM 261 CA VAL A 654 6.012 3.441 0.785 1.00 21.40 C ATOM 262 C VAL A 654 5.364 2.080 1.011 1.00 1.42 C ATOM 263 O VAL A 654 5.871 1.055 0.553 1.00 10.32 O ATOM 264 CB VAL A 654 6.928 3.766 1.980 1.00 42.34 C ATOM 265 CG1 VAL A 654 7.949 2.658 2.187 1.00 70.33 C ATOM 266 CG2 VAL A 654 7.617 5.106 1.772 1.00 74.33 C ATOM 0 HA VAL A 654 6.612 3.408 -0.124 1.00 21.40 H new ATOM 0 HB VAL A 654 6.315 3.834 2.879 1.00 42.34 H new ATOM 0 HG11 VAL A 654 8.587 2.905 3.035 1.00 70.33 H new ATOM 0 HG12 VAL A 654 7.432 1.719 2.383 1.00 70.33 H new ATOM 0 HG13 VAL A 654 8.561 2.555 1.291 1.00 70.33 H new ATOM 0 HG21 VAL A 654 8.260 5.321 2.625 1.00 74.33 H new ATOM 0 HG22 VAL A 654 8.219 5.069 0.864 1.00 74.33 H new ATOM 0 HG23 VAL A 654 6.866 5.890 1.677 1.00 74.33 H new ATOM 276 N ILE A 655 4.239 2.076 1.719 1.00 32.54 N ATOM 277 CA ILE A 655 3.520 0.842 2.005 1.00 41.43 C ATOM 278 C ILE A 655 2.938 0.237 0.731 1.00 34.10 C ATOM 279 O ILE A 655 3.163 -0.935 0.429 1.00 70.51 O ATOM 280 CB ILE A 655 2.382 1.074 3.016 1.00 13.41 C ATOM 281 CG1 ILE A 655 2.952 1.499 4.371 1.00 52.54 C ATOM 282 CG2 ILE A 655 1.537 -0.184 3.161 1.00 63.31 C ATOM 283 CD1 ILE A 655 1.989 2.314 5.204 1.00 4.13 C ATOM 0 H ILE A 655 3.806 2.915 2.105 1.00 32.54 H new ATOM 0 HA ILE A 655 4.242 0.149 2.437 1.00 41.43 H new ATOM 0 HB ILE A 655 1.744 1.876 2.644 1.00 13.41 H new ATOM 0 HG12 ILE A 655 3.239 0.609 4.930 1.00 52.54 H new ATOM 0 HG13 ILE A 655 3.860 2.080 4.208 1.00 52.54 H new ATOM 0 HG21 ILE A 655 0.737 -0.004 3.879 1.00 63.31 H new ATOM 0 HG22 ILE A 655 1.106 -0.446 2.195 1.00 63.31 H new ATOM 0 HG23 ILE A 655 2.163 -1.004 3.513 1.00 63.31 H new ATOM 0 HD11 ILE A 655 2.461 2.580 6.150 1.00 4.13 H new ATOM 0 HD12 ILE A 655 1.720 3.222 4.665 1.00 4.13 H new ATOM 0 HD13 ILE A 655 1.090 1.728 5.399 1.00 4.13 H new ATOM 295 N PHE A 656 2.191 1.045 -0.013 1.00 10.50 N ATOM 296 CA PHE A 656 1.577 0.590 -1.255 1.00 21.13 C ATOM 297 C PHE A 656 2.636 0.094 -2.235 1.00 70.22 C ATOM 298 O PHE A 656 2.447 -0.916 -2.911 1.00 54.34 O ATOM 299 CB PHE A 656 0.768 1.721 -1.892 1.00 2.32 C ATOM 300 CG PHE A 656 0.362 1.442 -3.312 1.00 33.12 C ATOM 301 CD1 PHE A 656 -0.057 0.177 -3.690 1.00 0.44 C ATOM 302 CD2 PHE A 656 0.401 2.446 -4.266 1.00 42.11 C ATOM 303 CE1 PHE A 656 -0.431 -0.083 -4.995 1.00 24.45 C ATOM 304 CE2 PHE A 656 0.028 2.192 -5.573 1.00 51.43 C ATOM 305 CZ PHE A 656 -0.387 0.926 -5.938 1.00 71.30 C ATOM 0 H PHE A 656 1.996 2.018 0.222 1.00 10.50 H new ATOM 0 HA PHE A 656 0.909 -0.238 -1.019 1.00 21.13 H new ATOM 0 HB2 PHE A 656 -0.127 1.898 -1.295 1.00 2.32 H new ATOM 0 HB3 PHE A 656 1.356 2.638 -1.864 1.00 2.32 H new ATOM 0 HD1 PHE A 656 -0.092 -0.615 -2.957 1.00 0.44 H new ATOM 0 HD2 PHE A 656 0.726 3.437 -3.986 1.00 42.11 H new ATOM 0 HE1 PHE A 656 -0.757 -1.073 -5.277 1.00 24.45 H new ATOM 0 HE2 PHE A 656 0.061 2.983 -6.308 1.00 51.43 H new ATOM 0 HZ PHE A 656 -0.677 0.725 -6.959 1.00 71.30 H new ATOM 315 N MET A 657 3.752 0.814 -2.306 1.00 50.13 N ATOM 316 CA MET A 657 4.842 0.446 -3.202 1.00 4.23 C ATOM 317 C MET A 657 5.555 -0.808 -2.707 1.00 51.51 C ATOM 318 O MET A 657 5.673 -1.794 -3.433 1.00 60.22 O ATOM 319 CB MET A 657 5.840 1.599 -3.326 1.00 2.32 C ATOM 320 CG MET A 657 5.270 2.823 -4.024 1.00 2.12 C ATOM 321 SD MET A 657 6.542 3.819 -4.827 1.00 3.50 S ATOM 322 CE MET A 657 7.315 4.588 -3.408 1.00 70.31 C ATOM 0 H MET A 657 3.924 1.654 -1.754 1.00 50.13 H new ATOM 0 HA MET A 657 4.416 0.236 -4.183 1.00 4.23 H new ATOM 0 HB2 MET A 657 6.179 1.884 -2.330 1.00 2.32 H new ATOM 0 HB3 MET A 657 6.716 1.253 -3.874 1.00 2.32 H new ATOM 0 HG2 MET A 657 4.539 2.505 -4.768 1.00 2.12 H new ATOM 0 HG3 MET A 657 4.738 3.437 -3.297 1.00 2.12 H new ATOM 0 HE1 MET A 657 8.125 5.237 -3.742 1.00 70.31 H new ATOM 0 HE2 MET A 657 6.576 5.179 -2.867 1.00 70.31 H new ATOM 0 HE3 MET A 657 7.716 3.817 -2.750 1.00 70.31 H new ATOM 332 N MET A 658 6.026 -0.763 -1.464 1.00 64.53 N ATOM 333 CA MET A 658 6.727 -1.896 -0.872 1.00 72.22 C ATOM 334 C MET A 658 5.857 -3.149 -0.901 1.00 5.02 C ATOM 335 O MET A 658 6.279 -4.198 -1.390 1.00 2.03 O ATOM 336 CB MET A 658 7.133 -1.576 0.568 1.00 4.42 C ATOM 337 CG MET A 658 8.342 -0.661 0.670 1.00 4.03 C ATOM 338 SD MET A 658 9.103 -0.695 2.304 1.00 3.42 S ATOM 339 CE MET A 658 7.653 -0.626 3.354 1.00 22.45 C ATOM 0 H MET A 658 5.935 0.045 -0.849 1.00 64.53 H new ATOM 0 HA MET A 658 7.624 -2.084 -1.461 1.00 72.22 H new ATOM 0 HB2 MET A 658 6.291 -1.110 1.079 1.00 4.42 H new ATOM 0 HB3 MET A 658 7.348 -2.508 1.092 1.00 4.42 H new ATOM 0 HG2 MET A 658 9.080 -0.956 -0.076 1.00 4.03 H new ATOM 0 HG3 MET A 658 8.041 0.360 0.435 1.00 4.03 H new ATOM 0 HE1 MET A 658 7.894 -0.091 4.273 1.00 22.45 H new ATOM 0 HE2 MET A 658 6.850 -0.106 2.832 1.00 22.45 H new ATOM 0 HE3 MET A 658 7.332 -1.639 3.597 1.00 22.45 H new ATOM 349 N LEU A 659 4.642 -3.032 -0.377 1.00 73.30 N ATOM 350 CA LEU A 659 3.713 -4.156 -0.343 1.00 11.22 C ATOM 351 C LEU A 659 3.501 -4.729 -1.740 1.00 55.34 C ATOM 352 O LEU A 659 3.609 -5.937 -1.949 1.00 1.10 O ATOM 353 CB LEU A 659 2.372 -3.716 0.250 1.00 62.32 C ATOM 354 CG LEU A 659 2.361 -3.444 1.754 1.00 13.14 C ATOM 355 CD1 LEU A 659 0.945 -3.169 2.235 1.00 54.54 C ATOM 356 CD2 LEU A 659 2.966 -4.616 2.513 1.00 33.43 C ATOM 0 H LEU A 659 4.277 -2.171 0.030 1.00 73.30 H new ATOM 0 HA LEU A 659 4.144 -4.934 0.287 1.00 11.22 H new ATOM 0 HB2 LEU A 659 2.049 -2.811 -0.265 1.00 62.32 H new ATOM 0 HB3 LEU A 659 1.632 -4.487 0.035 1.00 62.32 H new ATOM 0 HG LEU A 659 2.968 -2.560 1.949 1.00 13.14 H new ATOM 0 HD11 LEU A 659 0.956 -2.977 3.308 1.00 54.54 H new ATOM 0 HD12 LEU A 659 0.547 -2.298 1.715 1.00 54.54 H new ATOM 0 HD13 LEU A 659 0.316 -4.034 2.027 1.00 54.54 H new ATOM 0 HD21 LEU A 659 2.950 -4.404 3.582 1.00 33.43 H new ATOM 0 HD22 LEU A 659 2.387 -5.517 2.313 1.00 33.43 H new ATOM 0 HD23 LEU A 659 3.996 -4.767 2.189 1.00 33.43 H new ATOM 368 N GLY A 660 3.200 -3.854 -2.695 1.00 13.54 N ATOM 369 CA GLY A 660 2.980 -4.292 -4.061 1.00 15.23 C ATOM 370 C GLY A 660 4.199 -4.965 -4.658 1.00 53.11 C ATOM 371 O GLY A 660 4.108 -6.068 -5.194 1.00 33.14 O ATOM 0 H GLY A 660 3.105 -2.849 -2.547 1.00 13.54 H new ATOM 0 HA2 GLY A 660 2.138 -4.984 -4.086 1.00 15.23 H new ATOM 0 HA3 GLY A 660 2.706 -3.434 -4.675 1.00 15.23 H new ATOM 375 N GLY A 661 5.347 -4.298 -4.565 1.00 2.42 N ATOM 376 CA GLY A 661 6.573 -4.853 -5.106 1.00 24.12 C ATOM 377 C GLY A 661 7.023 -6.095 -4.365 1.00 60.05 C ATOM 378 O GLY A 661 7.612 -7.001 -4.955 1.00 43.45 O ATOM 0 H GLY A 661 5.448 -3.384 -4.125 1.00 2.42 H new ATOM 0 HA2 GLY A 661 6.425 -5.095 -6.158 1.00 24.12 H new ATOM 0 HA3 GLY A 661 7.360 -4.101 -5.060 1.00 24.12 H new ATOM 382 N THR A 662 6.749 -6.140 -3.065 1.00 23.51 N ATOM 383 CA THR A 662 7.132 -7.279 -2.241 1.00 53.30 C ATOM 384 C THR A 662 6.248 -8.487 -2.527 1.00 70.41 C ATOM 385 O THR A 662 6.743 -9.583 -2.789 1.00 74.54 O ATOM 386 CB THR A 662 7.049 -6.940 -0.741 1.00 55.40 C ATOM 387 OG1 THR A 662 8.017 -5.939 -0.409 1.00 24.30 O ATOM 388 CG2 THR A 662 7.285 -8.181 0.108 1.00 34.41 C ATOM 0 H THR A 662 6.262 -5.399 -2.560 1.00 23.51 H new ATOM 0 HA THR A 662 8.164 -7.520 -2.495 1.00 53.30 H new ATOM 0 HB THR A 662 6.049 -6.560 -0.533 1.00 55.40 H new ATOM 0 HG1 THR A 662 7.682 -5.058 -0.677 1.00 24.30 H new ATOM 0 HG21 THR A 662 7.222 -7.917 1.164 1.00 34.41 H new ATOM 0 HG22 THR A 662 6.528 -8.930 -0.125 1.00 34.41 H new ATOM 0 HG23 THR A 662 8.274 -8.586 -0.106 1.00 34.41 H new ATOM 396 N PHE A 663 4.936 -8.280 -2.477 1.00 73.21 N ATOM 397 CA PHE A 663 3.982 -9.354 -2.730 1.00 24.40 C ATOM 398 C PHE A 663 4.230 -9.990 -4.095 1.00 21.44 C ATOM 399 O PHE A 663 4.413 -11.204 -4.203 1.00 30.42 O ATOM 400 CB PHE A 663 2.550 -8.820 -2.657 1.00 74.52 C ATOM 401 CG PHE A 663 1.564 -9.821 -2.129 1.00 12.30 C ATOM 402 CD1 PHE A 663 1.463 -11.080 -2.698 1.00 3.10 C ATOM 403 CD2 PHE A 663 0.737 -9.504 -1.063 1.00 42.22 C ATOM 404 CE1 PHE A 663 0.555 -12.004 -2.215 1.00 71.40 C ATOM 405 CE2 PHE A 663 -0.172 -10.424 -0.575 1.00 40.13 C ATOM 406 CZ PHE A 663 -0.263 -11.676 -1.152 1.00 12.11 C ATOM 0 H PHE A 663 4.509 -7.379 -2.264 1.00 73.21 H new ATOM 0 HA PHE A 663 4.118 -10.116 -1.963 1.00 24.40 H new ATOM 0 HB2 PHE A 663 2.533 -7.935 -2.021 1.00 74.52 H new ATOM 0 HB3 PHE A 663 2.237 -8.504 -3.652 1.00 74.52 H new ATOM 0 HD1 PHE A 663 2.101 -11.343 -3.529 1.00 3.10 H new ATOM 0 HD2 PHE A 663 0.804 -8.527 -0.608 1.00 42.22 H new ATOM 0 HE1 PHE A 663 0.486 -12.982 -2.669 1.00 71.40 H new ATOM 0 HE2 PHE A 663 -0.810 -10.164 0.256 1.00 40.13 H new ATOM 0 HZ PHE A 663 -0.972 -12.397 -0.772 1.00 12.11 H new ATOM 416 N LEU A 664 4.235 -9.162 -5.135 1.00 54.54 N ATOM 417 CA LEU A 664 4.459 -9.643 -6.493 1.00 65.34 C ATOM 418 C LEU A 664 5.803 -10.359 -6.603 1.00 24.22 C ATOM 419 O LEU A 664 5.889 -11.457 -7.151 1.00 22.52 O ATOM 420 CB LEU A 664 4.407 -8.478 -7.483 1.00 50.10 C ATOM 421 CG LEU A 664 3.057 -7.773 -7.617 1.00 21.15 C ATOM 422 CD1 LEU A 664 3.042 -6.880 -8.848 1.00 4.12 C ATOM 423 CD2 LEU A 664 1.927 -8.790 -7.679 1.00 34.35 C ATOM 0 H LEU A 664 4.087 -8.155 -5.063 1.00 54.54 H new ATOM 0 HA LEU A 664 3.669 -10.353 -6.735 1.00 65.34 H new ATOM 0 HB2 LEU A 664 5.152 -7.740 -7.185 1.00 50.10 H new ATOM 0 HB3 LEU A 664 4.700 -8.848 -8.465 1.00 50.10 H new ATOM 0 HG LEU A 664 2.906 -7.147 -6.737 1.00 21.15 H new ATOM 0 HD11 LEU A 664 2.074 -6.386 -8.928 1.00 4.12 H new ATOM 0 HD12 LEU A 664 3.827 -6.128 -8.762 1.00 4.12 H new ATOM 0 HD13 LEU A 664 3.215 -7.485 -9.738 1.00 4.12 H new ATOM 0 HD21 LEU A 664 0.974 -8.270 -7.774 1.00 34.35 H new ATOM 0 HD22 LEU A 664 2.072 -9.443 -8.540 1.00 34.35 H new ATOM 0 HD23 LEU A 664 1.925 -9.387 -6.767 1.00 34.35 H new ATOM 435 N TYR A 665 6.847 -9.729 -6.076 1.00 12.44 N ATOM 436 CA TYR A 665 8.185 -10.304 -6.114 1.00 61.23 C ATOM 437 C TYR A 665 8.219 -11.654 -5.405 1.00 11.13 C ATOM 438 O TYR A 665 8.753 -12.630 -5.930 1.00 53.40 O ATOM 439 CB TYR A 665 9.192 -9.351 -5.468 1.00 23.42 C ATOM 440 CG TYR A 665 10.509 -10.006 -5.120 1.00 32.51 C ATOM 441 CD1 TYR A 665 10.702 -10.607 -3.882 1.00 63.33 C ATOM 442 CD2 TYR A 665 11.562 -10.022 -6.026 1.00 4.34 C ATOM 443 CE1 TYR A 665 11.904 -11.206 -3.558 1.00 44.45 C ATOM 444 CE2 TYR A 665 12.767 -10.620 -5.713 1.00 13.24 C ATOM 445 CZ TYR A 665 12.933 -11.211 -4.477 1.00 31.32 C ATOM 446 OH TYR A 665 14.132 -11.807 -4.160 1.00 32.25 O ATOM 0 H TYR A 665 6.792 -8.820 -5.617 1.00 12.44 H new ATOM 0 HA TYR A 665 8.457 -10.456 -7.159 1.00 61.23 H new ATOM 0 HB2 TYR A 665 9.378 -8.518 -6.146 1.00 23.42 H new ATOM 0 HB3 TYR A 665 8.754 -8.932 -4.562 1.00 23.42 H new ATOM 0 HD1 TYR A 665 9.898 -10.606 -3.161 1.00 63.33 H new ATOM 0 HD2 TYR A 665 11.436 -9.558 -6.993 1.00 4.34 H new ATOM 0 HE1 TYR A 665 12.037 -11.668 -2.591 1.00 44.45 H new ATOM 0 HE2 TYR A 665 13.574 -10.625 -6.431 1.00 13.24 H new ATOM 0 HH TYR A 665 14.749 -11.724 -4.917 1.00 32.25 H new ATOM 456 N TRP A 666 7.645 -11.700 -4.209 1.00 14.40 N ATOM 457 CA TRP A 666 7.608 -12.930 -3.425 1.00 10.54 C ATOM 458 C TRP A 666 6.904 -14.043 -4.193 1.00 21.04 C ATOM 459 O TRP A 666 7.441 -15.141 -4.344 1.00 13.24 O ATOM 460 CB TRP A 666 6.901 -12.688 -2.090 1.00 43.21 C ATOM 461 CG TRP A 666 7.483 -13.478 -0.958 1.00 22.23 C ATOM 462 CD1 TRP A 666 8.573 -13.149 -0.205 1.00 14.25 C ATOM 463 CD2 TRP A 666 7.007 -14.730 -0.453 1.00 4.23 C ATOM 464 NE1 TRP A 666 8.803 -14.121 0.740 1.00 64.23 N ATOM 465 CE2 TRP A 666 7.856 -15.102 0.608 1.00 1.13 C ATOM 466 CE3 TRP A 666 5.944 -15.573 -0.792 1.00 21.52 C ATOM 467 CZ2 TRP A 666 7.673 -16.279 1.329 1.00 70.52 C ATOM 468 CZ3 TRP A 666 5.766 -16.741 -0.076 1.00 1.14 C ATOM 469 CH2 TRP A 666 6.627 -17.085 0.975 1.00 12.03 C ATOM 0 H TRP A 666 7.199 -10.900 -3.760 1.00 14.40 H new ATOM 0 HA TRP A 666 8.635 -13.240 -3.232 1.00 10.54 H new ATOM 0 HB2 TRP A 666 6.952 -11.627 -1.847 1.00 43.21 H new ATOM 0 HB3 TRP A 666 5.846 -12.940 -2.195 1.00 43.21 H new ATOM 0 HD1 TRP A 666 9.167 -12.256 -0.333 1.00 14.25 H new ATOM 0 HE1 TRP A 666 9.556 -14.113 1.428 1.00 64.23 H new ATOM 0 HE3 TRP A 666 5.274 -15.316 -1.599 1.00 21.52 H new ATOM 0 HZ2 TRP A 666 8.335 -16.546 2.140 1.00 70.52 H new ATOM 0 HZ3 TRP A 666 4.949 -17.400 -0.331 1.00 1.14 H new ATOM 0 HH2 TRP A 666 6.461 -18.005 1.516 1.00 12.03 H new ATOM 710 N THR B 640 -7.583 25.672 1.415 1.00 12.13 N ATOM 711 CA THR B 640 -7.725 25.304 0.012 1.00 34.41 C ATOM 712 C THR B 640 -6.807 24.141 -0.346 1.00 20.51 C ATOM 713 O THR B 640 -7.243 23.151 -0.933 1.00 42.33 O ATOM 714 CB THR B 640 -7.413 26.495 -0.915 1.00 40.41 C ATOM 715 OG1 THR B 640 -8.323 27.569 -0.654 1.00 25.21 O ATOM 716 CG2 THR B 640 -7.513 26.083 -2.376 1.00 61.14 C ATOM 0 HA THR B 640 -8.762 25.002 -0.133 1.00 34.41 H new ATOM 0 HB THR B 640 -6.394 26.826 -0.716 1.00 40.41 H new ATOM 0 HG1 THR B 640 -8.566 27.568 0.295 1.00 25.21 H new ATOM 0 HG21 THR B 640 -7.289 26.940 -3.012 1.00 61.14 H new ATOM 0 HG22 THR B 640 -6.800 25.284 -2.578 1.00 61.14 H new ATOM 0 HG23 THR B 640 -8.522 25.730 -2.586 1.00 61.14 H new ATOM 724 N HIS B 641 -5.533 24.267 0.010 1.00 34.30 N ATOM 725 CA HIS B 641 -4.553 23.225 -0.273 1.00 71.20 C ATOM 726 C HIS B 641 -4.895 21.940 0.474 1.00 71.22 C ATOM 727 O HIS B 641 -4.330 20.881 0.199 1.00 42.44 O ATOM 728 CB HIS B 641 -3.150 23.696 0.113 1.00 11.01 C ATOM 729 CG HIS B 641 -2.891 23.660 1.588 1.00 23.12 C ATOM 730 ND1 HIS B 641 -3.853 23.965 2.528 1.00 53.12 N ATOM 731 CD2 HIS B 641 -1.772 23.351 2.283 1.00 34.41 C ATOM 732 CE1 HIS B 641 -3.336 23.846 3.738 1.00 31.40 C ATOM 733 NE2 HIS B 641 -2.074 23.475 3.617 1.00 13.15 N ATOM 0 H HIS B 641 -5.155 25.081 0.495 1.00 34.30 H new ATOM 0 HA HIS B 641 -4.577 23.019 -1.343 1.00 71.20 H new ATOM 0 HB2 HIS B 641 -2.414 23.071 -0.392 1.00 11.01 H new ATOM 0 HB3 HIS B 641 -3.005 24.714 -0.248 1.00 11.01 H new ATOM 0 HD2 HIS B 641 -0.819 23.061 1.866 1.00 34.41 H new ATOM 0 HE1 HIS B 641 -3.857 24.022 4.668 1.00 31.40 H new ATOM 0 HE2 HIS B 641 -1.429 23.308 4.389 1.00 13.15 H new ATOM 741 N LEU B 642 -5.821 22.041 1.420 1.00 51.55 N ATOM 742 CA LEU B 642 -6.238 20.886 2.209 1.00 45.22 C ATOM 743 C LEU B 642 -7.048 19.910 1.359 1.00 31.42 C ATOM 744 O LEU B 642 -6.995 18.698 1.566 1.00 55.44 O ATOM 745 CB LEU B 642 -7.065 21.338 3.414 1.00 42.24 C ATOM 746 CG LEU B 642 -6.272 21.764 4.650 1.00 64.14 C ATOM 747 CD1 LEU B 642 -7.075 22.750 5.485 1.00 64.50 C ATOM 748 CD2 LEU B 642 -5.886 20.548 5.481 1.00 24.43 C ATOM 0 H LEU B 642 -6.298 22.910 1.660 1.00 51.55 H new ATOM 0 HA LEU B 642 -5.342 20.375 2.562 1.00 45.22 H new ATOM 0 HB2 LEU B 642 -7.694 22.173 3.105 1.00 42.24 H new ATOM 0 HB3 LEU B 642 -7.732 20.524 3.698 1.00 42.24 H new ATOM 0 HG LEU B 642 -5.358 22.258 4.320 1.00 64.14 H new ATOM 0 HD11 LEU B 642 -6.495 23.042 6.360 1.00 64.50 H new ATOM 0 HD12 LEU B 642 -7.301 23.633 4.888 1.00 64.50 H new ATOM 0 HD13 LEU B 642 -8.006 22.282 5.806 1.00 64.50 H new ATOM 0 HD21 LEU B 642 -5.322 20.870 6.357 1.00 24.43 H new ATOM 0 HD22 LEU B 642 -6.787 20.025 5.802 1.00 24.43 H new ATOM 0 HD23 LEU B 642 -5.272 19.877 4.880 1.00 24.43 H new ATOM 760 N THR B 643 -7.795 20.448 0.400 1.00 64.43 N ATOM 761 CA THR B 643 -8.615 19.626 -0.482 1.00 61.41 C ATOM 762 C THR B 643 -7.759 18.635 -1.261 1.00 64.54 C ATOM 763 O THR B 643 -7.985 17.426 -1.205 1.00 30.13 O ATOM 764 CB THR B 643 -9.412 20.491 -1.476 1.00 44.00 C ATOM 765 OG1 THR B 643 -9.863 21.688 -0.831 1.00 25.01 O ATOM 766 CG2 THR B 643 -10.605 19.724 -2.025 1.00 33.32 C ATOM 0 H THR B 643 -7.849 21.449 0.214 1.00 64.43 H new ATOM 0 HA THR B 643 -9.313 19.080 0.153 1.00 61.41 H new ATOM 0 HB THR B 643 -8.755 20.751 -2.306 1.00 44.00 H new ATOM 0 HG1 THR B 643 -9.166 22.374 -0.890 1.00 25.01 H new ATOM 0 HG21 THR B 643 -11.153 20.355 -2.725 1.00 33.32 H new ATOM 0 HG22 THR B 643 -10.256 18.829 -2.540 1.00 33.32 H new ATOM 0 HG23 THR B 643 -11.262 19.437 -1.204 1.00 33.32 H new ATOM 774 N MET B 644 -6.774 19.153 -1.988 1.00 51.32 N ATOM 775 CA MET B 644 -5.882 18.311 -2.778 1.00 11.25 C ATOM 776 C MET B 644 -5.093 17.363 -1.880 1.00 24.41 C ATOM 777 O MET B 644 -5.025 16.162 -2.137 1.00 64.12 O ATOM 778 CB MET B 644 -4.922 19.176 -3.597 1.00 34.11 C ATOM 779 CG MET B 644 -5.577 19.844 -4.794 1.00 31.12 C ATOM 780 SD MET B 644 -4.375 20.466 -5.986 1.00 30.43 S ATOM 781 CE MET B 644 -3.753 21.905 -5.119 1.00 2.11 C ATOM 0 H MET B 644 -6.573 20.151 -2.047 1.00 51.32 H new ATOM 0 HA MET B 644 -6.491 17.715 -3.458 1.00 11.25 H new ATOM 0 HB2 MET B 644 -4.496 19.944 -2.951 1.00 34.11 H new ATOM 0 HB3 MET B 644 -4.095 18.557 -3.944 1.00 34.11 H new ATOM 0 HG2 MET B 644 -6.237 19.130 -5.288 1.00 31.12 H new ATOM 0 HG3 MET B 644 -6.201 20.669 -4.449 1.00 31.12 H new ATOM 0 HE1 MET B 644 -2.998 22.400 -5.730 1.00 2.11 H new ATOM 0 HE2 MET B 644 -4.573 22.596 -4.926 1.00 2.11 H new ATOM 0 HE3 MET B 644 -3.309 21.596 -4.173 1.00 2.11 H new ATOM 791 N ALA B 645 -4.497 17.912 -0.827 1.00 12.44 N ATOM 792 CA ALA B 645 -3.714 17.115 0.110 1.00 2.10 C ATOM 793 C ALA B 645 -4.556 15.999 0.719 1.00 22.32 C ATOM 794 O ALA B 645 -4.093 14.867 0.865 1.00 12.04 O ATOM 795 CB ALA B 645 -3.136 18.001 1.203 1.00 1.13 C ATOM 0 H ALA B 645 -4.541 18.906 -0.601 1.00 12.44 H new ATOM 0 HA ALA B 645 -2.893 16.655 -0.440 1.00 2.10 H new ATOM 0 HB1 ALA B 645 -2.554 17.392 1.895 1.00 1.13 H new ATOM 0 HB2 ALA B 645 -2.492 18.758 0.755 1.00 1.13 H new ATOM 0 HB3 ALA B 645 -3.947 18.489 1.743 1.00 1.13 H new ATOM 801 N LEU B 646 -5.794 16.326 1.074 1.00 64.21 N ATOM 802 CA LEU B 646 -6.701 15.351 1.669 1.00 63.20 C ATOM 803 C LEU B 646 -6.958 14.191 0.711 1.00 13.20 C ATOM 804 O LEU B 646 -6.954 13.027 1.113 1.00 43.43 O ATOM 805 CB LEU B 646 -8.025 16.019 2.045 1.00 34.35 C ATOM 806 CG LEU B 646 -8.074 16.680 3.423 1.00 1.53 C ATOM 807 CD1 LEU B 646 -9.050 17.847 3.421 1.00 2.31 C ATOM 808 CD2 LEU B 646 -8.459 15.663 4.488 1.00 13.24 C ATOM 0 H LEU B 646 -6.192 17.258 0.960 1.00 64.21 H new ATOM 0 HA LEU B 646 -6.231 14.957 2.570 1.00 63.20 H new ATOM 0 HB2 LEU B 646 -8.255 16.774 1.293 1.00 34.35 H new ATOM 0 HB3 LEU B 646 -8.815 15.269 1.995 1.00 34.35 H new ATOM 0 HG LEU B 646 -7.081 17.064 3.657 1.00 1.53 H new ATOM 0 HD11 LEU B 646 -9.072 18.305 4.410 1.00 2.31 H new ATOM 0 HD12 LEU B 646 -8.732 18.586 2.686 1.00 2.31 H new ATOM 0 HD13 LEU B 646 -10.047 17.487 3.166 1.00 2.31 H new ATOM 0 HD21 LEU B 646 -8.489 16.150 5.463 1.00 13.24 H new ATOM 0 HD22 LEU B 646 -9.441 15.250 4.258 1.00 13.24 H new ATOM 0 HD23 LEU B 646 -7.723 14.859 4.507 1.00 13.24 H new ATOM 820 N THR B 647 -7.181 14.517 -0.558 1.00 60.53 N ATOM 821 CA THR B 647 -7.438 13.503 -1.573 1.00 23.13 C ATOM 822 C THR B 647 -6.264 12.539 -1.698 1.00 64.31 C ATOM 823 O THR B 647 -6.449 11.324 -1.772 1.00 22.35 O ATOM 824 CB THR B 647 -7.713 14.141 -2.947 1.00 24.13 C ATOM 825 OG1 THR B 647 -8.811 15.055 -2.853 1.00 0.14 O ATOM 826 CG2 THR B 647 -8.022 13.075 -3.987 1.00 24.41 C ATOM 0 H THR B 647 -7.189 15.475 -0.907 1.00 60.53 H new ATOM 0 HA THR B 647 -8.323 12.953 -1.253 1.00 23.13 H new ATOM 0 HB THR B 647 -6.818 14.680 -3.257 1.00 24.13 H new ATOM 0 HG1 THR B 647 -8.546 15.830 -2.314 1.00 0.14 H new ATOM 0 HG21 THR B 647 -8.213 13.550 -4.949 1.00 24.41 H new ATOM 0 HG22 THR B 647 -7.172 12.399 -4.078 1.00 24.41 H new ATOM 0 HG23 THR B 647 -8.903 12.511 -3.680 1.00 24.41 H new ATOM 834 N VAL B 648 -5.053 13.089 -1.723 1.00 12.23 N ATOM 835 CA VAL B 648 -3.848 12.277 -1.838 1.00 33.00 C ATOM 836 C VAL B 648 -3.732 11.296 -0.676 1.00 20.02 C ATOM 837 O VAL B 648 -3.528 10.100 -0.880 1.00 71.03 O ATOM 838 CB VAL B 648 -2.583 13.154 -1.882 1.00 33.34 C ATOM 839 CG1 VAL B 648 -1.332 12.289 -1.889 1.00 33.32 C ATOM 840 CG2 VAL B 648 -2.613 14.072 -3.095 1.00 64.30 C ATOM 0 H VAL B 648 -4.881 14.093 -1.665 1.00 12.23 H new ATOM 0 HA VAL B 648 -3.929 11.721 -2.772 1.00 33.00 H new ATOM 0 HB VAL B 648 -2.561 13.774 -0.986 1.00 33.34 H new ATOM 0 HG11 VAL B 648 -0.449 12.927 -1.920 1.00 33.32 H new ATOM 0 HG12 VAL B 648 -1.307 11.678 -0.986 1.00 33.32 H new ATOM 0 HG13 VAL B 648 -1.343 11.641 -2.765 1.00 33.32 H new ATOM 0 HG21 VAL B 648 -1.711 14.684 -3.110 1.00 64.30 H new ATOM 0 HG22 VAL B 648 -2.660 13.472 -4.004 1.00 64.30 H new ATOM 0 HG23 VAL B 648 -3.489 14.718 -3.041 1.00 64.30 H new ATOM 850 N ILE B 649 -3.865 11.812 0.541 1.00 2.21 N ATOM 851 CA ILE B 649 -3.778 10.981 1.736 1.00 23.24 C ATOM 852 C ILE B 649 -4.835 9.882 1.719 1.00 13.22 C ATOM 853 O ILE B 649 -4.528 8.709 1.926 1.00 40.43 O ATOM 854 CB ILE B 649 -3.944 11.819 3.017 1.00 73.13 C ATOM 855 CG1 ILE B 649 -2.842 12.876 3.109 1.00 63.52 C ATOM 856 CG2 ILE B 649 -3.926 10.919 4.244 1.00 71.43 C ATOM 857 CD1 ILE B 649 -2.969 13.779 4.315 1.00 54.21 C ATOM 0 H ILE B 649 -4.033 12.801 0.726 1.00 2.21 H new ATOM 0 HA ILE B 649 -2.787 10.528 1.735 1.00 23.24 H new ATOM 0 HB ILE B 649 -4.907 12.329 2.978 1.00 73.13 H new ATOM 0 HG12 ILE B 649 -1.873 12.377 3.139 1.00 63.52 H new ATOM 0 HG13 ILE B 649 -2.858 13.486 2.206 1.00 63.52 H new ATOM 0 HG21 ILE B 649 -4.044 11.526 5.142 1.00 71.43 H new ATOM 0 HG22 ILE B 649 -4.744 10.201 4.181 1.00 71.43 H new ATOM 0 HG23 ILE B 649 -2.977 10.385 4.290 1.00 71.43 H new ATOM 0 HD11 ILE B 649 -2.154 14.503 4.315 1.00 54.21 H new ATOM 0 HD12 ILE B 649 -3.923 14.306 4.276 1.00 54.21 H new ATOM 0 HD13 ILE B 649 -2.922 13.180 5.225 1.00 54.21 H new ATOM 869 N ALA B 650 -6.082 10.271 1.470 1.00 71.53 N ATOM 870 CA ALA B 650 -7.183 9.318 1.423 1.00 42.13 C ATOM 871 C ALA B 650 -6.967 8.282 0.325 1.00 63.12 C ATOM 872 O ALA B 650 -7.196 7.091 0.528 1.00 52.40 O ATOM 873 CB ALA B 650 -8.502 10.047 1.210 1.00 12.53 C ATOM 0 H ALA B 650 -6.354 11.239 1.298 1.00 71.53 H new ATOM 0 HA ALA B 650 -7.218 8.794 2.378 1.00 42.13 H new ATOM 0 HB1 ALA B 650 -9.316 9.323 1.177 1.00 12.53 H new ATOM 0 HB2 ALA B 650 -8.669 10.744 2.031 1.00 12.53 H new ATOM 0 HB3 ALA B 650 -8.466 10.596 0.269 1.00 12.53 H new ATOM 879 N GLY B 651 -6.524 8.744 -0.840 1.00 34.41 N ATOM 880 CA GLY B 651 -6.284 7.844 -1.953 1.00 11.21 C ATOM 881 C GLY B 651 -5.342 6.714 -1.592 1.00 72.01 C ATOM 882 O GLY B 651 -5.651 5.542 -1.814 1.00 24.21 O ATOM 0 H GLY B 651 -6.327 9.726 -1.033 1.00 34.41 H new ATOM 0 HA2 GLY B 651 -7.233 7.428 -2.291 1.00 11.21 H new ATOM 0 HA3 GLY B 651 -5.868 8.407 -2.788 1.00 11.21 H new ATOM 886 N LEU B 652 -4.187 7.063 -1.035 1.00 31.02 N ATOM 887 CA LEU B 652 -3.194 6.068 -0.643 1.00 12.42 C ATOM 888 C LEU B 652 -3.774 5.094 0.379 1.00 73.55 C ATOM 889 O LEU B 652 -3.685 3.878 0.212 1.00 10.24 O ATOM 890 CB LEU B 652 -1.956 6.755 -0.065 1.00 2.21 C ATOM 891 CG LEU B 652 -1.216 7.708 -1.005 1.00 13.54 C ATOM 892 CD1 LEU B 652 -0.120 8.450 -0.258 1.00 4.34 C ATOM 893 CD2 LEU B 652 -0.637 6.946 -2.188 1.00 30.12 C ATOM 0 H LEU B 652 -3.915 8.027 -0.845 1.00 31.02 H new ATOM 0 HA LEU B 652 -2.908 5.506 -1.532 1.00 12.42 H new ATOM 0 HB2 LEU B 652 -2.256 7.312 0.823 1.00 2.21 H new ATOM 0 HB3 LEU B 652 -1.258 5.985 0.263 1.00 2.21 H new ATOM 0 HG LEU B 652 -1.928 8.441 -1.384 1.00 13.54 H new ATOM 0 HD11 LEU B 652 0.396 9.123 -0.943 1.00 4.34 H new ATOM 0 HD12 LEU B 652 -0.560 9.027 0.555 1.00 4.34 H new ATOM 0 HD13 LEU B 652 0.592 7.733 0.150 1.00 4.34 H new ATOM 0 HD21 LEU B 652 -0.114 7.639 -2.847 1.00 30.12 H new ATOM 0 HD22 LEU B 652 0.062 6.191 -1.828 1.00 30.12 H new ATOM 0 HD23 LEU B 652 -1.443 6.461 -2.738 1.00 30.12 H new ATOM 905 N VAL B 653 -4.369 5.638 1.436 1.00 73.43 N ATOM 906 CA VAL B 653 -4.965 4.818 2.483 1.00 72.23 C ATOM 907 C VAL B 653 -5.945 3.807 1.898 1.00 32.12 C ATOM 908 O VAL B 653 -5.857 2.610 2.173 1.00 25.30 O ATOM 909 CB VAL B 653 -5.697 5.683 3.525 1.00 15.15 C ATOM 910 CG1 VAL B 653 -6.535 4.813 4.450 1.00 42.05 C ATOM 911 CG2 VAL B 653 -4.703 6.516 4.320 1.00 64.33 C ATOM 0 H VAL B 653 -4.451 6.643 1.589 1.00 73.43 H new ATOM 0 HA VAL B 653 -4.149 4.287 2.972 1.00 72.23 H new ATOM 0 HB VAL B 653 -6.367 6.363 2.999 1.00 15.15 H new ATOM 0 HG11 VAL B 653 -7.044 5.443 5.179 1.00 42.05 H new ATOM 0 HG12 VAL B 653 -7.274 4.266 3.864 1.00 42.05 H new ATOM 0 HG13 VAL B 653 -5.888 4.106 4.970 1.00 42.05 H new ATOM 0 HG21 VAL B 653 -5.238 7.121 5.052 1.00 64.33 H new ATOM 0 HG22 VAL B 653 -4.005 5.856 4.836 1.00 64.33 H new ATOM 0 HG23 VAL B 653 -4.152 7.169 3.643 1.00 64.33 H new ATOM 921 N VAL B 654 -6.880 4.297 1.090 1.00 73.43 N ATOM 922 CA VAL B 654 -7.877 3.437 0.464 1.00 73.41 C ATOM 923 C VAL B 654 -7.215 2.313 -0.325 1.00 23.30 C ATOM 924 O VAL B 654 -7.712 1.188 -0.358 1.00 44.50 O ATOM 925 CB VAL B 654 -8.797 4.237 -0.477 1.00 41.22 C ATOM 926 CG1 VAL B 654 -9.808 3.317 -1.145 1.00 51.21 C ATOM 927 CG2 VAL B 654 -9.500 5.350 0.286 1.00 25.52 C ATOM 0 H VAL B 654 -6.968 5.285 0.854 1.00 73.43 H new ATOM 0 HA VAL B 654 -8.476 3.009 1.268 1.00 73.41 H new ATOM 0 HB VAL B 654 -8.185 4.691 -1.256 1.00 41.22 H new ATOM 0 HG11 VAL B 654 -10.449 3.900 -1.806 1.00 51.21 H new ATOM 0 HG12 VAL B 654 -9.282 2.559 -1.725 1.00 51.21 H new ATOM 0 HG13 VAL B 654 -10.418 2.832 -0.383 1.00 51.21 H new ATOM 0 HG21 VAL B 654 -10.146 5.905 -0.394 1.00 25.52 H new ATOM 0 HG22 VAL B 654 -10.101 4.919 1.087 1.00 25.52 H new ATOM 0 HG23 VAL B 654 -8.757 6.024 0.713 1.00 25.52 H new ATOM 937 N ILE B 655 -6.090 2.626 -0.960 1.00 60.11 N ATOM 938 CA ILE B 655 -5.359 1.641 -1.748 1.00 33.44 C ATOM 939 C ILE B 655 -4.768 0.554 -0.858 1.00 54.40 C ATOM 940 O ILE B 655 -4.981 -0.637 -1.089 1.00 24.30 O ATOM 941 CB ILE B 655 -4.226 2.298 -2.558 1.00 25.01 C ATOM 942 CG1 ILE B 655 -4.804 3.260 -3.598 1.00 65.31 C ATOM 943 CG2 ILE B 655 -3.370 1.235 -3.231 1.00 75.10 C ATOM 944 CD1 ILE B 655 -3.849 4.364 -3.997 1.00 11.52 C ATOM 0 H ILE B 655 -5.665 3.553 -0.944 1.00 60.11 H new ATOM 0 HA ILE B 655 -6.075 1.193 -2.437 1.00 33.44 H new ATOM 0 HB ILE B 655 -3.595 2.867 -1.875 1.00 25.01 H new ATOM 0 HG12 ILE B 655 -5.085 2.695 -4.487 1.00 65.31 H new ATOM 0 HG13 ILE B 655 -5.716 3.706 -3.201 1.00 65.31 H new ATOM 0 HG21 ILE B 655 -2.574 1.715 -3.800 1.00 75.10 H new ATOM 0 HG22 ILE B 655 -2.933 0.586 -2.472 1.00 75.10 H new ATOM 0 HG23 ILE B 655 -3.989 0.642 -3.904 1.00 75.10 H new ATOM 0 HD11 ILE B 655 -4.325 5.007 -4.737 1.00 11.52 H new ATOM 0 HD12 ILE B 655 -3.587 4.953 -3.118 1.00 11.52 H new ATOM 0 HD13 ILE B 655 -2.946 3.927 -4.424 1.00 11.52 H new ATOM 956 N PHE B 656 -4.025 0.970 0.163 1.00 5.32 N ATOM 957 CA PHE B 656 -3.403 0.032 1.089 1.00 3.12 C ATOM 958 C PHE B 656 -4.454 -0.852 1.756 1.00 1.15 C ATOM 959 O PHE B 656 -4.244 -2.049 1.944 1.00 0.20 O ATOM 960 CB PHE B 656 -2.605 0.786 2.154 1.00 12.12 C ATOM 961 CG PHE B 656 -2.190 -0.073 3.314 1.00 70.23 C ATOM 962 CD1 PHE B 656 -1.751 -1.371 3.108 1.00 74.31 C ATOM 963 CD2 PHE B 656 -2.240 0.417 4.609 1.00 52.24 C ATOM 964 CE1 PHE B 656 -1.367 -2.165 4.173 1.00 1.31 C ATOM 965 CE2 PHE B 656 -1.857 -0.373 5.677 1.00 21.12 C ATOM 966 CZ PHE B 656 -1.422 -1.665 5.460 1.00 44.04 C ATOM 0 H PHE B 656 -3.839 1.951 0.369 1.00 5.32 H new ATOM 0 HA PHE B 656 -2.725 -0.605 0.520 1.00 3.12 H new ATOM 0 HB2 PHE B 656 -1.715 1.215 1.693 1.00 12.12 H new ATOM 0 HB3 PHE B 656 -3.204 1.618 2.524 1.00 12.12 H new ATOM 0 HD1 PHE B 656 -1.708 -1.767 2.104 1.00 74.31 H new ATOM 0 HD2 PHE B 656 -2.582 1.426 4.786 1.00 52.24 H new ATOM 0 HE1 PHE B 656 -1.025 -3.174 3.999 1.00 1.31 H new ATOM 0 HE2 PHE B 656 -1.898 0.021 6.682 1.00 21.12 H new ATOM 0 HZ PHE B 656 -1.125 -2.284 6.294 1.00 44.04 H new ATOM 976 N MET B 657 -5.586 -0.250 2.110 1.00 60.43 N ATOM 977 CA MET B 657 -6.669 -0.981 2.755 1.00 55.12 C ATOM 978 C MET B 657 -7.371 -1.902 1.762 1.00 23.05 C ATOM 979 O MET B 657 -7.480 -3.106 1.987 1.00 51.22 O ATOM 980 CB MET B 657 -7.678 -0.006 3.366 1.00 70.14 C ATOM 981 CG MET B 657 -7.119 0.797 4.529 1.00 54.40 C ATOM 982 SD MET B 657 -8.397 1.331 5.683 1.00 42.42 S ATOM 983 CE MET B 657 -9.184 2.634 4.738 1.00 22.20 C ATOM 0 H MET B 657 -5.776 0.741 1.961 1.00 60.43 H new ATOM 0 HA MET B 657 -6.239 -1.592 3.548 1.00 55.12 H new ATOM 0 HB2 MET B 657 -8.021 0.681 2.592 1.00 70.14 H new ATOM 0 HB3 MET B 657 -8.550 -0.564 3.706 1.00 70.14 H new ATOM 0 HG2 MET B 657 -6.383 0.194 5.061 1.00 54.40 H new ATOM 0 HG3 MET B 657 -6.595 1.672 4.143 1.00 54.40 H new ATOM 0 HE1 MET B 657 -8.971 3.598 5.200 1.00 22.20 H new ATOM 0 HE2 MET B 657 -8.799 2.627 3.718 1.00 22.20 H new ATOM 0 HE3 MET B 657 -10.262 2.470 4.720 1.00 22.20 H new ATOM 993 N MET B 658 -7.846 -1.325 0.661 1.00 54.12 N ATOM 994 CA MET B 658 -8.536 -2.094 -0.367 1.00 52.44 C ATOM 995 C MET B 658 -7.655 -3.228 -0.881 1.00 62.23 C ATOM 996 O MET B 658 -8.066 -4.389 -0.898 1.00 4.22 O ATOM 997 CB MET B 658 -8.945 -1.185 -1.526 1.00 30.31 C ATOM 998 CG MET B 658 -10.165 -0.328 -1.227 1.00 75.31 C ATOM 999 SD MET B 658 -10.927 0.343 -2.717 1.00 51.54 S ATOM 1000 CE MET B 658 -9.479 0.875 -3.627 1.00 1.31 C ATOM 0 H MET B 658 -7.765 -0.328 0.459 1.00 54.12 H new ATOM 0 HA MET B 658 -9.432 -2.527 0.079 1.00 52.44 H new ATOM 0 HB2 MET B 658 -8.108 -0.535 -1.779 1.00 30.31 H new ATOM 0 HB3 MET B 658 -9.149 -1.799 -2.403 1.00 30.31 H new ATOM 0 HG2 MET B 658 -10.899 -0.925 -0.686 1.00 75.31 H new ATOM 0 HG3 MET B 658 -9.875 0.493 -0.571 1.00 75.31 H new ATOM 0 HE1 MET B 658 -9.726 1.753 -4.224 1.00 1.31 H new ATOM 0 HE2 MET B 658 -8.681 1.125 -2.928 1.00 1.31 H new ATOM 0 HE3 MET B 658 -9.147 0.072 -4.285 1.00 1.31 H new ATOM 1010 N LEU B 659 -6.442 -2.885 -1.300 1.00 11.32 N ATOM 1011 CA LEU B 659 -5.502 -3.875 -1.816 1.00 32.13 C ATOM 1012 C LEU B 659 -5.290 -5.000 -0.809 1.00 53.43 C ATOM 1013 O LEU B 659 -5.395 -6.179 -1.148 1.00 12.24 O ATOM 1014 CB LEU B 659 -4.164 -3.212 -2.146 1.00 61.23 C ATOM 1015 CG LEU B 659 -4.149 -2.309 -3.380 1.00 32.20 C ATOM 1016 CD1 LEU B 659 -2.733 -1.845 -3.685 1.00 75.52 C ATOM 1017 CD2 LEU B 659 -4.744 -3.033 -4.578 1.00 44.11 C ATOM 0 H LEU B 659 -6.086 -1.929 -1.293 1.00 11.32 H new ATOM 0 HA LEU B 659 -5.924 -4.301 -2.726 1.00 32.13 H new ATOM 0 HB2 LEU B 659 -3.852 -2.622 -1.285 1.00 61.23 H new ATOM 0 HB3 LEU B 659 -3.418 -3.994 -2.284 1.00 61.23 H new ATOM 0 HG LEU B 659 -4.760 -1.431 -3.171 1.00 32.20 H new ATOM 0 HD11 LEU B 659 -2.742 -1.204 -4.566 1.00 75.52 H new ATOM 0 HD12 LEU B 659 -2.342 -1.287 -2.834 1.00 75.52 H new ATOM 0 HD13 LEU B 659 -2.099 -2.711 -3.873 1.00 75.52 H new ATOM 0 HD21 LEU B 659 -4.725 -2.375 -5.447 1.00 44.11 H new ATOM 0 HD22 LEU B 659 -4.160 -3.929 -4.788 1.00 44.11 H new ATOM 0 HD23 LEU B 659 -5.774 -3.314 -4.358 1.00 44.11 H new ATOM 1029 N GLY B 660 -4.994 -4.630 0.433 1.00 33.43 N ATOM 1030 CA GLY B 660 -4.774 -5.619 1.471 1.00 1.01 C ATOM 1031 C GLY B 660 -5.993 -6.489 1.711 1.00 34.33 C ATOM 1032 O GLY B 660 -5.897 -7.714 1.718 1.00 45.33 O ATOM 0 H GLY B 660 -4.903 -3.661 0.739 1.00 33.43 H new ATOM 0 HA2 GLY B 660 -3.930 -6.250 1.194 1.00 1.01 H new ATOM 0 HA3 GLY B 660 -4.504 -5.114 2.398 1.00 1.01 H new ATOM 1036 N GLY B 661 -7.142 -5.850 1.911 1.00 60.21 N ATOM 1037 CA GLY B 661 -8.368 -6.589 2.151 1.00 14.52 C ATOM 1038 C GLY B 661 -8.809 -7.390 0.943 1.00 40.23 C ATOM 1039 O GLY B 661 -9.402 -8.461 1.081 1.00 61.10 O ATOM 0 H GLY B 661 -7.246 -4.835 1.911 1.00 60.21 H new ATOM 0 HA2 GLY B 661 -8.223 -7.262 2.996 1.00 14.52 H new ATOM 0 HA3 GLY B 661 -9.159 -5.893 2.430 1.00 14.52 H new ATOM 1043 N THR B 662 -8.520 -6.872 -0.247 1.00 13.22 N ATOM 1044 CA THR B 662 -8.893 -7.545 -1.484 1.00 24.21 C ATOM 1045 C THR B 662 -8.001 -8.752 -1.745 1.00 72.44 C ATOM 1046 O THR B 662 -8.487 -9.857 -1.984 1.00 62.24 O ATOM 1047 CB THR B 662 -8.810 -6.590 -2.690 1.00 1.55 C ATOM 1048 OG1 THR B 662 -9.785 -5.549 -2.559 1.00 52.21 O ATOM 1049 CG2 THR B 662 -9.035 -7.342 -3.993 1.00 4.52 C ATOM 0 H THR B 662 -8.029 -5.988 -0.379 1.00 13.22 H new ATOM 0 HA THR B 662 -9.924 -7.878 -1.363 1.00 24.21 H new ATOM 0 HB THR B 662 -7.812 -6.152 -2.710 1.00 1.55 H new ATOM 0 HG1 THR B 662 -9.458 -4.871 -1.931 1.00 52.21 H new ATOM 0 HG21 THR B 662 -8.972 -6.647 -4.830 1.00 4.52 H new ATOM 0 HG22 THR B 662 -8.273 -8.114 -4.104 1.00 4.52 H new ATOM 0 HG23 THR B 662 -10.022 -7.805 -3.980 1.00 4.52 H new ATOM 1057 N PHE B 663 -6.690 -8.535 -1.695 1.00 4.24 N ATOM 1058 CA PHE B 663 -5.728 -9.607 -1.927 1.00 31.45 C ATOM 1059 C PHE B 663 -5.975 -10.773 -0.974 1.00 70.52 C ATOM 1060 O PHE B 663 -6.164 -11.911 -1.406 1.00 55.54 O ATOM 1061 CB PHE B 663 -4.300 -9.084 -1.753 1.00 61.12 C ATOM 1062 CG PHE B 663 -3.311 -9.725 -2.684 1.00 35.41 C ATOM 1063 CD1 PHE B 663 -3.193 -11.104 -2.750 1.00 34.13 C ATOM 1064 CD2 PHE B 663 -2.499 -8.948 -3.494 1.00 22.34 C ATOM 1065 CE1 PHE B 663 -2.282 -11.696 -3.605 1.00 25.25 C ATOM 1066 CE2 PHE B 663 -1.586 -9.533 -4.352 1.00 2.13 C ATOM 1067 CZ PHE B 663 -1.480 -10.909 -4.408 1.00 61.42 C ATOM 0 H PHE B 663 -6.270 -7.627 -1.496 1.00 4.24 H new ATOM 0 HA PHE B 663 -5.855 -9.963 -2.949 1.00 31.45 H new ATOM 0 HB2 PHE B 663 -4.294 -8.006 -1.915 1.00 61.12 H new ATOM 0 HB3 PHE B 663 -3.982 -9.254 -0.724 1.00 61.12 H new ATOM 0 HD1 PHE B 663 -3.820 -11.724 -2.126 1.00 34.13 H new ATOM 0 HD2 PHE B 663 -2.580 -7.872 -3.455 1.00 22.34 H new ATOM 0 HE1 PHE B 663 -2.198 -12.772 -3.645 1.00 25.25 H new ATOM 0 HE2 PHE B 663 -0.957 -8.916 -4.977 1.00 2.13 H new ATOM 0 HZ PHE B 663 -0.770 -11.369 -5.079 1.00 61.42 H new ATOM 1077 N LEU B 664 -5.971 -10.482 0.322 1.00 61.41 N ATOM 1078 CA LEU B 664 -6.193 -11.506 1.337 1.00 61.12 C ATOM 1079 C LEU B 664 -7.532 -12.203 1.122 1.00 3.34 C ATOM 1080 O LEU B 664 -7.616 -13.431 1.147 1.00 42.11 O ATOM 1081 CB LEU B 664 -6.145 -10.886 2.734 1.00 50.30 C ATOM 1082 CG LEU B 664 -4.801 -10.295 3.160 1.00 34.35 C ATOM 1083 CD1 LEU B 664 -4.785 -10.030 4.658 1.00 22.12 C ATOM 1084 CD2 LEU B 664 -3.662 -11.223 2.769 1.00 73.12 C ATOM 0 H LEU B 664 -5.816 -9.545 0.695 1.00 61.41 H new ATOM 0 HA LEU B 664 -5.400 -12.249 1.249 1.00 61.12 H new ATOM 0 HB2 LEU B 664 -6.898 -10.100 2.787 1.00 50.30 H new ATOM 0 HB3 LEU B 664 -6.430 -11.649 3.458 1.00 50.30 H new ATOM 0 HG LEU B 664 -4.663 -9.346 2.642 1.00 34.35 H new ATOM 0 HD11 LEU B 664 -3.821 -9.610 4.943 1.00 22.12 H new ATOM 0 HD12 LEU B 664 -5.577 -9.325 4.911 1.00 22.12 H new ATOM 0 HD13 LEU B 664 -4.946 -10.965 5.195 1.00 22.12 H new ATOM 0 HD21 LEU B 664 -2.713 -10.786 3.080 1.00 73.12 H new ATOM 0 HD22 LEU B 664 -3.795 -12.188 3.258 1.00 73.12 H new ATOM 0 HD23 LEU B 664 -3.660 -11.361 1.688 1.00 73.12 H new ATOM 1096 N TYR B 665 -8.578 -11.411 0.909 1.00 34.32 N ATOM 1097 CA TYR B 665 -9.915 -11.952 0.691 1.00 72.42 C ATOM 1098 C TYR B 665 -9.937 -12.871 -0.527 1.00 54.44 C ATOM 1099 O TYR B 665 -10.465 -13.981 -0.470 1.00 54.51 O ATOM 1100 CB TYR B 665 -10.923 -10.817 0.506 1.00 35.44 C ATOM 1101 CG TYR B 665 -12.235 -11.264 -0.095 1.00 43.34 C ATOM 1102 CD1 TYR B 665 -12.421 -11.282 -1.473 1.00 54.21 C ATOM 1103 CD2 TYR B 665 -13.291 -11.669 0.712 1.00 73.14 C ATOM 1104 CE1 TYR B 665 -13.619 -11.690 -2.027 1.00 51.40 C ATOM 1105 CE2 TYR B 665 -14.491 -12.080 0.167 1.00 60.21 C ATOM 1106 CZ TYR B 665 -14.650 -12.088 -1.202 1.00 43.54 C ATOM 1107 OH TYR B 665 -15.845 -12.496 -1.750 1.00 1.42 O ATOM 0 H TYR B 665 -8.526 -10.393 0.883 1.00 34.32 H new ATOM 0 HA TYR B 665 -10.192 -12.535 1.569 1.00 72.42 H new ATOM 0 HB2 TYR B 665 -11.116 -10.352 1.473 1.00 35.44 H new ATOM 0 HB3 TYR B 665 -10.482 -10.052 -0.133 1.00 35.44 H new ATOM 0 HD1 TYR B 665 -11.615 -10.972 -2.121 1.00 54.21 H new ATOM 0 HD2 TYR B 665 -13.171 -11.662 1.785 1.00 73.14 H new ATOM 0 HE1 TYR B 665 -13.747 -11.697 -3.099 1.00 51.40 H new ATOM 0 HE2 TYR B 665 -15.300 -12.393 0.810 1.00 60.21 H new ATOM 0 HH TYR B 665 -16.466 -12.745 -1.033 1.00 1.42 H new ATOM 1117 N TRP B 666 -9.361 -12.400 -1.626 1.00 3.02 N ATOM 1118 CA TRP B 666 -9.314 -13.179 -2.859 1.00 13.30 C ATOM 1119 C TRP B 666 -8.595 -14.505 -2.638 1.00 75.50 C ATOM 1120 O TRP B 666 -9.119 -15.569 -2.967 1.00 23.22 O ATOM 1121 CB TRP B 666 -8.616 -12.383 -3.963 1.00 14.41 C ATOM 1122 CG TRP B 666 -9.229 -12.582 -5.316 1.00 4.31 C ATOM 1123 CD1 TRP B 666 -10.328 -11.946 -5.820 1.00 54.52 C ATOM 1124 CD2 TRP B 666 -8.779 -13.479 -6.337 1.00 62.42 C ATOM 1125 NE1 TRP B 666 -10.588 -12.393 -7.093 1.00 52.53 N ATOM 1126 CE2 TRP B 666 -9.651 -13.334 -7.433 1.00 4.22 C ATOM 1127 CE3 TRP B 666 -7.723 -14.389 -6.433 1.00 31.13 C ATOM 1128 CZ2 TRP B 666 -9.499 -14.065 -8.608 1.00 50.42 C ATOM 1129 CZ3 TRP B 666 -7.573 -15.114 -7.600 1.00 54.22 C ATOM 1130 CH2 TRP B 666 -8.456 -14.950 -8.674 1.00 21.44 C ATOM 0 H TRP B 666 -8.920 -11.483 -1.690 1.00 3.02 H new ATOM 0 HA TRP B 666 -10.338 -13.390 -3.166 1.00 13.30 H new ATOM 0 HB2 TRP B 666 -8.645 -11.323 -3.711 1.00 14.41 H new ATOM 0 HB3 TRP B 666 -7.566 -12.673 -4.002 1.00 14.41 H new ATOM 0 HD1 TRP B 666 -10.907 -11.201 -5.295 1.00 54.52 H new ATOM 0 HE1 TRP B 666 -11.353 -12.076 -7.688 1.00 52.53 H new ATOM 0 HE3 TRP B 666 -7.036 -14.523 -5.610 1.00 31.13 H new ATOM 0 HZ2 TRP B 666 -10.179 -13.939 -9.437 1.00 50.42 H new ATOM 0 HZ3 TRP B 666 -6.760 -15.820 -7.685 1.00 54.22 H new ATOM 0 HH2 TRP B 666 -8.312 -15.533 -9.572 1.00 21.44 H new ATOM 1141 N ARG B 667 -7.392 -14.434 -2.077 1.00 34.25 N ATOM 1142 CA ARG B 667 -6.601 -15.629 -1.812 1.00 64.52 C ATOM 1143 C ARG B 667 -7.386 -16.625 -0.964 1.00 22.23 C ATOM 1144 O ARG B 667 -7.212 -17.836 -1.090 1.00 61.11 O ATOM 1145 CB ARG B 667 -5.296 -15.257 -1.105 1.00 63.15 C ATOM 1146 CG ARG B 667 -4.141 -14.990 -2.056 1.00 25.24 C ATOM 1147 CD ARG B 667 -2.861 -14.668 -1.302 1.00 20.04 C ATOM 1148 NE ARG B 667 -2.440 -15.771 -0.442 1.00 64.42 N ATOM 1149 CZ ARG B 667 -1.197 -15.926 -0.001 1.00 24.54 C ATOM 1150 NH1 ARG B 667 -0.258 -15.052 -0.336 1.00 24.41 N ATOM 1151 NH2 ARG B 667 -0.891 -16.956 0.777 1.00 12.33 N ATOM 0 H ARG B 667 -6.944 -13.561 -1.797 1.00 34.25 H new ATOM 0 HA ARG B 667 -6.367 -16.098 -2.768 1.00 64.52 H new ATOM 0 HB2 ARG B 667 -5.464 -14.370 -0.494 1.00 63.15 H new ATOM 0 HB3 ARG B 667 -5.018 -16.064 -0.427 1.00 63.15 H new ATOM 0 HG2 ARG B 667 -3.981 -15.862 -2.690 1.00 25.24 H new ATOM 0 HG3 ARG B 667 -4.395 -14.159 -2.715 1.00 25.24 H new ATOM 0 HD2 ARG B 667 -2.068 -14.441 -2.014 1.00 20.04 H new ATOM 0 HD3 ARG B 667 -3.012 -13.774 -0.697 1.00 20.04 H new ATOM 0 HE ARG B 667 -3.139 -16.460 -0.165 1.00 64.42 H new ATOM 0 HH11 ARG B 667 -0.490 -14.259 -0.934 1.00 24.41 H new ATOM 0 HH12 ARG B 667 0.696 -15.173 0.004 1.00 24.41 H new ATOM 0 HH21 ARG B 667 -1.611 -17.630 1.037 1.00 12.33 H new ATOM 0 HH22 ARG B 667 0.064 -17.074 1.115 1.00 12.33 H new ATOM 1165 N GLY B 668 -8.251 -16.105 -0.099 1.00 32.24 N ATOM 1166 CA GLY B 668 -9.049 -16.961 0.758 1.00 44.44 C ATOM 1167 C GLY B 668 -10.252 -17.540 0.039 1.00 54.25 C ATOM 1168 O GLY B 668 -10.412 -18.759 -0.034 1.00 20.11 O ATOM 0 H GLY B 668 -8.413 -15.105 0.023 1.00 32.24 H new ATOM 0 HA2 GLY B 668 -8.428 -17.774 1.134 1.00 44.44 H new ATOM 0 HA3 GLY B 668 -9.386 -16.391 1.624 1.00 44.44 H new