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=-3.99!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.17 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 30:sc= 0.0688 USER MOD Single : B 641 HIS : no HD1:sc= -0.572 K(o=-0.57,f=-1.9) USER MOD Single : B 643 THR OG1 : rot 86:sc= 0.377 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 68:sc= 0.475 USER MOD Single : B 657 MET CE :methyl -114:sc= -0.346 (180deg=-4.15!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.88 (180deg=-3.91!) USER MOD Single : B 662 THR OG1 : rot 79:sc= 1.14 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.002 4.475 0.640 1.00 55.41 N ATOM 261 CA VAL A 654 6.007 3.437 0.842 1.00 4.35 C ATOM 262 C VAL A 654 5.354 2.077 1.065 1.00 70.11 C ATOM 263 O VAL A 654 5.863 1.053 0.611 1.00 42.44 O ATOM 264 CB VAL A 654 6.916 3.762 2.042 1.00 15.34 C ATOM 265 CG1 VAL A 654 7.933 2.651 2.258 1.00 3.43 C ATOM 266 CG2 VAL A 654 7.610 5.100 1.837 1.00 70.04 C ATOM 0 HA VAL A 654 6.613 3.402 -0.063 1.00 4.35 H new ATOM 0 HB VAL A 654 6.297 3.833 2.936 1.00 15.34 H new ATOM 0 HG11 VAL A 654 8.566 2.898 3.110 1.00 3.43 H new ATOM 0 HG12 VAL A 654 7.412 1.714 2.453 1.00 3.43 H new ATOM 0 HG13 VAL A 654 8.550 2.544 1.366 1.00 3.43 H new ATOM 0 HG21 VAL A 654 8.248 5.314 2.694 1.00 70.04 H new ATOM 0 HG22 VAL A 654 8.218 5.060 0.933 1.00 70.04 H new ATOM 0 HG23 VAL A 654 6.862 5.886 1.736 1.00 70.04 H new ATOM 276 N ILE A 655 4.226 2.077 1.766 1.00 53.55 N ATOM 277 CA ILE A 655 3.503 0.843 2.049 1.00 43.25 C ATOM 278 C ILE A 655 2.929 0.237 0.772 1.00 71.34 C ATOM 279 O ILE A 655 3.153 -0.936 0.472 1.00 75.42 O ATOM 280 CB ILE A 655 2.358 1.076 3.052 1.00 23.43 C ATOM 281 CG1 ILE A 655 2.921 1.496 4.411 1.00 14.12 C ATOM 282 CG2 ILE A 655 1.508 -0.177 3.188 1.00 22.12 C ATOM 283 CD1 ILE A 655 1.956 2.317 5.237 1.00 33.43 C ATOM 0 H ILE A 655 3.793 2.917 2.149 1.00 53.55 H new ATOM 0 HA ILE A 655 4.222 0.151 2.487 1.00 43.25 H new ATOM 0 HB ILE A 655 1.724 1.880 2.678 1.00 23.43 H new ATOM 0 HG12 ILE A 655 3.199 0.603 4.972 1.00 14.12 H new ATOM 0 HG13 ILE A 655 3.834 2.071 4.255 1.00 14.12 H new ATOM 0 HG21 ILE A 655 0.703 0.005 3.901 1.00 22.12 H new ATOM 0 HG22 ILE A 655 1.083 -0.435 2.218 1.00 22.12 H new ATOM 0 HG23 ILE A 655 2.128 -1.000 3.543 1.00 22.12 H new ATOM 0 HD11 ILE A 655 2.422 2.579 6.187 1.00 33.43 H new ATOM 0 HD12 ILE A 655 1.697 3.227 4.696 1.00 33.43 H new ATOM 0 HD13 ILE A 655 1.052 1.737 5.424 1.00 33.43 H new ATOM 295 N PHE A 656 2.188 1.046 0.022 1.00 21.30 N ATOM 296 CA PHE A 656 1.583 0.590 -1.224 1.00 24.52 C ATOM 297 C PHE A 656 2.648 0.091 -2.196 1.00 24.04 C ATOM 298 O PHE A 656 2.461 -0.920 -2.873 1.00 31.51 O ATOM 299 CB PHE A 656 0.779 1.722 -1.869 1.00 33.14 C ATOM 300 CG PHE A 656 0.379 1.440 -3.288 1.00 4.35 C ATOM 301 CD1 PHE A 656 -0.039 0.174 -3.666 1.00 32.03 C ATOM 302 CD2 PHE A 656 0.419 2.441 -4.246 1.00 33.24 C ATOM 303 CE1 PHE A 656 -0.407 -0.088 -4.972 1.00 41.41 C ATOM 304 CE2 PHE A 656 0.051 2.185 -5.553 1.00 52.44 C ATOM 305 CZ PHE A 656 -0.364 0.919 -5.916 1.00 52.23 C ATOM 0 H PHE A 656 1.992 2.020 0.255 1.00 21.30 H new ATOM 0 HA PHE A 656 0.912 -0.237 -0.991 1.00 24.52 H new ATOM 0 HB2 PHE A 656 -0.118 1.903 -1.276 1.00 33.14 H new ATOM 0 HB3 PHE A 656 1.370 2.638 -1.842 1.00 33.14 H new ATOM 0 HD1 PHE A 656 -0.078 -0.617 -2.932 1.00 32.03 H new ATOM 0 HD2 PHE A 656 0.742 3.433 -3.967 1.00 33.24 H new ATOM 0 HE1 PHE A 656 -0.728 -1.080 -5.254 1.00 41.41 H new ATOM 0 HE2 PHE A 656 0.088 2.974 -6.290 1.00 52.44 H new ATOM 0 HZ PHE A 656 -0.654 0.717 -6.936 1.00 52.23 H new ATOM 315 N MET A 657 3.765 0.809 -2.260 1.00 44.41 N ATOM 316 CA MET A 657 4.861 0.439 -3.149 1.00 1.12 C ATOM 317 C MET A 657 5.568 -0.816 -2.647 1.00 11.33 C ATOM 318 O MET A 657 5.691 -1.802 -3.373 1.00 73.51 O ATOM 319 CB MET A 657 5.861 1.590 -3.266 1.00 43.12 C ATOM 320 CG MET A 657 5.297 2.818 -3.964 1.00 55.35 C ATOM 321 SD MET A 657 6.573 3.815 -4.754 1.00 4.41 S ATOM 322 CE MET A 657 7.371 4.539 -3.325 1.00 32.32 C ATOM 0 H MET A 657 3.935 1.649 -1.708 1.00 44.41 H new ATOM 0 HA MET A 657 4.443 0.229 -4.133 1.00 1.12 H new ATOM 0 HB2 MET A 657 6.196 1.872 -2.268 1.00 43.12 H new ATOM 0 HB3 MET A 657 6.739 1.244 -3.811 1.00 43.12 H new ATOM 0 HG2 MET A 657 4.571 2.504 -4.714 1.00 55.35 H new ATOM 0 HG3 MET A 657 4.761 3.430 -3.238 1.00 55.35 H new ATOM 0 HE1 MET A 657 8.186 5.185 -3.652 1.00 32.32 H new ATOM 0 HE2 MET A 657 6.646 5.126 -2.762 1.00 32.32 H new ATOM 0 HE3 MET A 657 7.768 3.747 -2.690 1.00 32.32 H new ATOM 332 N MET A 658 6.029 -0.772 -1.402 1.00 32.25 N ATOM 333 CA MET A 658 6.724 -1.906 -0.803 1.00 0.32 C ATOM 334 C MET A 658 5.850 -3.156 -0.838 1.00 74.52 C ATOM 335 O MET A 658 6.273 -4.207 -1.322 1.00 12.20 O ATOM 336 CB MET A 658 7.120 -1.585 0.640 1.00 44.12 C ATOM 337 CG MET A 658 8.329 -0.672 0.749 1.00 70.35 C ATOM 338 SD MET A 658 9.076 -0.701 2.390 1.00 62.32 S ATOM 339 CE MET A 658 7.617 -0.631 3.426 1.00 32.40 C ATOM 0 H MET A 658 5.934 0.037 -0.788 1.00 32.25 H new ATOM 0 HA MET A 658 7.626 -2.098 -1.384 1.00 0.32 H new ATOM 0 HB2 MET A 658 6.275 -1.117 1.145 1.00 44.12 H new ATOM 0 HB3 MET A 658 7.330 -2.516 1.166 1.00 44.12 H new ATOM 0 HG2 MET A 658 9.073 -0.971 0.010 1.00 70.35 H new ATOM 0 HG3 MET A 658 8.032 0.348 0.507 1.00 70.35 H new ATOM 0 HE1 MET A 658 7.849 -0.094 4.345 1.00 32.40 H new ATOM 0 HE2 MET A 658 6.818 -0.113 2.895 1.00 32.40 H new ATOM 0 HE3 MET A 658 7.294 -1.643 3.669 1.00 32.40 H new ATOM 349 N LEU A 659 4.633 -3.037 -0.320 1.00 22.31 N ATOM 350 CA LEU A 659 3.701 -4.158 -0.291 1.00 43.10 C ATOM 351 C LEU A 659 3.497 -4.733 -1.689 1.00 53.31 C ATOM 352 O LEU A 659 3.603 -5.941 -1.897 1.00 34.01 O ATOM 353 CB LEU A 659 2.358 -3.716 0.292 1.00 11.32 C ATOM 354 CG LEU A 659 2.336 -3.442 1.796 1.00 72.43 C ATOM 355 CD1 LEU A 659 0.917 -3.164 2.269 1.00 63.15 C ATOM 356 CD2 LEU A 659 2.935 -4.614 2.560 1.00 4.31 C ATOM 0 H LEU A 659 4.268 -2.175 0.086 1.00 22.31 H new ATOM 0 HA LEU A 659 4.127 -4.936 0.343 1.00 43.10 H new ATOM 0 HB2 LEU A 659 2.040 -2.811 -0.226 1.00 11.32 H new ATOM 0 HB3 LEU A 659 1.618 -4.486 0.073 1.00 11.32 H new ATOM 0 HG LEU A 659 2.942 -2.557 1.993 1.00 72.43 H new ATOM 0 HD11 LEU A 659 0.922 -2.971 3.342 1.00 63.15 H new ATOM 0 HD12 LEU A 659 0.523 -2.293 1.746 1.00 63.15 H new ATOM 0 HD13 LEU A 659 0.287 -4.029 2.059 1.00 63.15 H new ATOM 0 HD21 LEU A 659 2.911 -4.402 3.629 1.00 4.31 H new ATOM 0 HD22 LEU A 659 2.357 -5.515 2.356 1.00 4.31 H new ATOM 0 HD23 LEU A 659 3.967 -4.766 2.243 1.00 4.31 H new ATOM 368 N GLY A 660 3.204 -3.858 -2.647 1.00 34.50 N ATOM 369 CA GLY A 660 2.992 -4.296 -4.013 1.00 62.44 C ATOM 370 C GLY A 660 4.215 -4.970 -4.602 1.00 53.03 C ATOM 371 O GLY A 660 4.128 -6.079 -5.131 1.00 24.34 O ATOM 0 H GLY A 660 3.110 -2.853 -2.500 1.00 34.50 H new ATOM 0 HA2 GLY A 660 2.150 -4.988 -4.043 1.00 62.44 H new ATOM 0 HA3 GLY A 660 2.722 -3.438 -4.629 1.00 62.44 H new ATOM 375 N GLY A 661 5.360 -4.300 -4.512 1.00 61.30 N ATOM 376 CA GLY A 661 6.590 -4.857 -5.046 1.00 3.44 C ATOM 377 C GLY A 661 7.036 -6.099 -4.301 1.00 4.00 C ATOM 378 O GLY A 661 7.627 -7.006 -4.888 1.00 4.12 O ATOM 0 H GLY A 661 5.458 -3.382 -4.079 1.00 61.30 H new ATOM 0 HA2 GLY A 661 6.448 -5.100 -6.099 1.00 3.44 H new ATOM 0 HA3 GLY A 661 7.377 -4.105 -4.996 1.00 3.44 H new ATOM 382 N THR A 662 6.754 -6.143 -3.003 1.00 3.35 N ATOM 383 CA THR A 662 7.132 -7.282 -2.176 1.00 5.32 C ATOM 384 C THR A 662 6.249 -8.489 -2.467 1.00 42.51 C ATOM 385 O THR A 662 6.744 -9.587 -2.724 1.00 61.41 O ATOM 386 CB THR A 662 7.040 -6.942 -0.677 1.00 52.31 C ATOM 387 OG1 THR A 662 8.011 -5.945 -0.340 1.00 2.01 O ATOM 388 CG2 THR A 662 7.264 -8.183 0.174 1.00 72.34 C ATOM 0 H THR A 662 6.265 -5.402 -2.501 1.00 3.35 H new ATOM 0 HA THR A 662 8.166 -7.524 -2.423 1.00 5.32 H new ATOM 0 HB THR A 662 6.040 -6.558 -0.475 1.00 52.31 H new ATOM 0 HG1 THR A 662 7.679 -5.062 -0.606 1.00 2.01 H new ATOM 0 HG21 THR A 662 7.194 -7.918 1.229 1.00 72.34 H new ATOM 0 HG22 THR A 662 6.506 -8.929 -0.064 1.00 72.34 H new ATOM 0 HG23 THR A 662 8.253 -8.592 -0.033 1.00 72.34 H new ATOM 396 N PHE A 663 4.936 -8.281 -2.426 1.00 24.42 N ATOM 397 CA PHE A 663 3.983 -9.354 -2.686 1.00 31.02 C ATOM 398 C PHE A 663 4.228 -9.979 -4.056 1.00 32.01 C ATOM 399 O PHE A 663 4.412 -11.191 -4.174 1.00 52.03 O ATOM 400 CB PHE A 663 2.551 -8.822 -2.603 1.00 3.20 C ATOM 401 CG PHE A 663 1.567 -9.830 -2.082 1.00 44.41 C ATOM 402 CD1 PHE A 663 1.456 -11.080 -2.671 1.00 33.22 C ATOM 403 CD2 PHE A 663 0.752 -9.528 -1.003 1.00 21.01 C ATOM 404 CE1 PHE A 663 0.552 -12.009 -2.193 1.00 53.13 C ATOM 405 CE2 PHE A 663 -0.154 -10.454 -0.521 1.00 43.44 C ATOM 406 CZ PHE A 663 -0.255 -11.696 -1.117 1.00 62.43 C ATOM 0 H PHE A 663 4.508 -7.379 -2.215 1.00 24.42 H new ATOM 0 HA PHE A 663 4.122 -10.123 -1.926 1.00 31.02 H new ATOM 0 HB2 PHE A 663 2.535 -7.943 -1.958 1.00 3.20 H new ATOM 0 HB3 PHE A 663 2.235 -8.496 -3.594 1.00 3.20 H new ATOM 0 HD1 PHE A 663 2.084 -11.331 -3.513 1.00 33.22 H new ATOM 0 HD2 PHE A 663 0.825 -8.558 -0.533 1.00 21.01 H new ATOM 0 HE1 PHE A 663 0.476 -12.980 -2.661 1.00 53.13 H new ATOM 0 HE2 PHE A 663 -0.783 -10.206 0.321 1.00 43.44 H new ATOM 0 HZ PHE A 663 -0.963 -12.420 -0.743 1.00 62.43 H new ATOM 416 N LEU A 664 4.228 -9.145 -5.089 1.00 31.15 N ATOM 417 CA LEU A 664 4.450 -9.614 -6.452 1.00 32.20 C ATOM 418 C LEU A 664 5.788 -10.338 -6.568 1.00 44.00 C ATOM 419 O LEU A 664 5.869 -11.425 -7.140 1.00 64.42 O ATOM 420 CB LEU A 664 4.406 -8.439 -7.431 1.00 70.12 C ATOM 421 CG LEU A 664 3.059 -7.728 -7.566 1.00 23.11 C ATOM 422 CD1 LEU A 664 3.052 -6.827 -8.790 1.00 64.21 C ATOM 423 CD2 LEU A 664 1.926 -8.741 -7.641 1.00 53.53 C ATOM 0 H LEU A 664 4.077 -8.139 -5.009 1.00 31.15 H new ATOM 0 HA LEU A 664 3.655 -10.317 -6.702 1.00 32.20 H new ATOM 0 HB2 LEU A 664 5.152 -7.706 -7.122 1.00 70.12 H new ATOM 0 HB3 LEU A 664 4.704 -8.801 -8.415 1.00 70.12 H new ATOM 0 HG LEU A 664 2.907 -7.108 -6.683 1.00 23.11 H new ATOM 0 HD11 LEU A 664 2.086 -6.329 -8.870 1.00 64.21 H new ATOM 0 HD12 LEU A 664 3.839 -6.079 -8.695 1.00 64.21 H new ATOM 0 HD13 LEU A 664 3.227 -7.426 -9.684 1.00 64.21 H new ATOM 0 HD21 LEU A 664 0.975 -8.217 -7.737 1.00 53.53 H new ATOM 0 HD22 LEU A 664 2.073 -9.388 -8.506 1.00 53.53 H new ATOM 0 HD23 LEU A 664 1.917 -9.345 -6.734 1.00 53.53 H new ATOM 435 N TYR A 665 6.833 -9.729 -6.019 1.00 43.05 N ATOM 436 CA TYR A 665 8.167 -10.315 -6.062 1.00 72.35 C ATOM 437 C TYR A 665 8.190 -11.669 -5.357 1.00 20.33 C ATOM 438 O TYR A 665 8.698 -12.652 -5.895 1.00 3.22 O ATOM 439 CB TYR A 665 9.181 -9.373 -5.413 1.00 75.41 C ATOM 440 CG TYR A 665 10.487 -10.044 -5.051 1.00 62.04 C ATOM 441 CD1 TYR A 665 10.662 -10.644 -3.810 1.00 34.41 C ATOM 442 CD2 TYR A 665 11.546 -10.078 -5.949 1.00 64.31 C ATOM 443 CE1 TYR A 665 11.853 -11.258 -3.475 1.00 61.42 C ATOM 444 CE2 TYR A 665 12.741 -10.691 -5.624 1.00 41.15 C ATOM 445 CZ TYR A 665 12.889 -11.280 -4.385 1.00 1.03 C ATOM 446 OH TYR A 665 14.078 -11.890 -4.055 1.00 24.53 O ATOM 0 H TYR A 665 6.782 -8.830 -5.539 1.00 43.05 H new ATOM 0 HA TYR A 665 8.437 -10.465 -7.107 1.00 72.35 H new ATOM 0 HB2 TYR A 665 9.384 -8.546 -6.094 1.00 75.41 H new ATOM 0 HB3 TYR A 665 8.741 -8.944 -4.513 1.00 75.41 H new ATOM 0 HD1 TYR A 665 9.853 -10.630 -3.095 1.00 34.41 H new ATOM 0 HD2 TYR A 665 11.433 -9.617 -6.919 1.00 64.31 H new ATOM 0 HE1 TYR A 665 11.972 -11.718 -2.505 1.00 61.42 H new ATOM 0 HE2 TYR A 665 13.554 -10.709 -6.335 1.00 41.15 H new ATOM 0 HH TYR A 665 14.702 -11.818 -4.807 1.00 24.53 H new ATOM 456 N TRP A 666 7.637 -11.709 -4.151 1.00 4.34 N ATOM 457 CA TRP A 666 7.592 -12.941 -3.371 1.00 70.20 C ATOM 458 C TRP A 666 6.893 -14.051 -4.148 1.00 74.53 C ATOM 459 O TRP A 666 7.430 -15.150 -4.296 1.00 25.44 O ATOM 460 CB TRP A 666 6.875 -12.702 -2.042 1.00 74.33 C ATOM 461 CG TRP A 666 7.445 -13.499 -0.908 1.00 21.20 C ATOM 462 CD1 TRP A 666 8.503 -13.156 -0.115 1.00 1.23 C ATOM 463 CD2 TRP A 666 6.989 -14.773 -0.442 1.00 43.54 C ATOM 464 NE1 TRP A 666 8.732 -14.141 0.816 1.00 1.24 N ATOM 465 CE2 TRP A 666 7.816 -15.144 0.637 1.00 24.21 C ATOM 466 CE3 TRP A 666 5.961 -15.638 -0.830 1.00 62.02 C ATOM 467 CZ2 TRP A 666 7.646 -16.339 1.329 1.00 40.51 C ATOM 468 CZ3 TRP A 666 5.794 -16.824 -0.142 1.00 61.04 C ATOM 469 CH2 TRP A 666 6.632 -17.167 0.928 1.00 64.13 C ATOM 0 H TRP A 666 7.213 -10.903 -3.691 1.00 4.34 H new ATOM 0 HA TRP A 666 8.617 -13.253 -3.171 1.00 70.20 H new ATOM 0 HB2 TRP A 666 6.928 -11.642 -1.794 1.00 74.33 H new ATOM 0 HB3 TRP A 666 5.820 -12.950 -2.157 1.00 74.33 H new ATOM 0 HD1 TRP A 666 9.075 -12.245 -0.206 1.00 1.23 H new ATOM 0 HE1 TRP A 666 9.465 -14.127 1.525 1.00 1.24 H new ATOM 0 HE3 TRP A 666 5.309 -15.383 -1.653 1.00 62.02 H new ATOM 0 HZ2 TRP A 666 8.291 -16.604 2.153 1.00 40.51 H new ATOM 0 HZ3 TRP A 666 5.003 -17.499 -0.434 1.00 61.04 H new ATOM 0 HH2 TRP A 666 6.475 -18.102 1.446 1.00 64.13 H new ATOM 710 N THR B 640 -7.564 25.706 1.340 1.00 21.22 N ATOM 711 CA THR B 640 -7.717 25.340 -0.063 1.00 1.11 C ATOM 712 C THR B 640 -6.807 24.172 -0.429 1.00 30.15 C ATOM 713 O THR B 640 -7.251 23.190 -1.023 1.00 41.41 O ATOM 714 CB THR B 640 -7.406 26.529 -0.991 1.00 3.41 C ATOM 715 OG1 THR B 640 -8.282 27.622 -0.696 1.00 2.34 O ATOM 716 CG2 THR B 640 -7.560 26.130 -2.451 1.00 75.24 C ATOM 0 HA THR B 640 -8.757 25.044 -0.201 1.00 1.11 H new ATOM 0 HB THR B 640 -6.374 26.834 -0.821 1.00 3.41 H new ATOM 0 HG1 THR B 640 -8.529 27.597 0.252 1.00 2.34 H new ATOM 0 HG21 THR B 640 -7.335 26.986 -3.088 1.00 75.24 H new ATOM 0 HG22 THR B 640 -6.872 25.316 -2.680 1.00 75.24 H new ATOM 0 HG23 THR B 640 -8.583 25.802 -2.632 1.00 75.24 H new ATOM 724 N HIS B 641 -5.532 24.287 -0.070 1.00 43.41 N ATOM 725 CA HIS B 641 -4.560 23.239 -0.361 1.00 74.01 C ATOM 726 C HIS B 641 -4.906 21.954 0.387 1.00 33.35 C ATOM 727 O HIS B 641 -4.343 20.894 0.113 1.00 72.43 O ATOM 728 CB HIS B 641 -3.153 23.701 0.019 1.00 31.05 C ATOM 729 CG HIS B 641 -2.926 23.776 1.498 1.00 31.23 C ATOM 730 ND1 HIS B 641 -3.918 24.108 2.396 1.00 10.23 N ATOM 731 CD2 HIS B 641 -1.811 23.558 2.235 1.00 3.44 C ATOM 732 CE1 HIS B 641 -3.424 24.093 3.621 1.00 41.34 C ATOM 733 NE2 HIS B 641 -2.147 23.761 3.551 1.00 24.02 N ATOM 0 H HIS B 641 -5.148 25.094 0.422 1.00 43.41 H new ATOM 0 HA HIS B 641 -4.591 23.035 -1.431 1.00 74.01 H new ATOM 0 HB2 HIS B 641 -2.425 23.018 -0.418 1.00 31.05 H new ATOM 0 HB3 HIS B 641 -2.971 24.683 -0.418 1.00 31.05 H new ATOM 0 HD2 HIS B 641 -0.839 23.277 1.858 1.00 3.44 H new ATOM 0 HE1 HIS B 641 -3.971 24.314 4.526 1.00 41.34 H new ATOM 0 HE2 HIS B 641 -1.514 23.670 4.345 1.00 24.02 H new ATOM 741 N LEU B 642 -5.834 22.057 1.332 1.00 22.32 N ATOM 742 CA LEU B 642 -6.254 20.903 2.120 1.00 24.54 C ATOM 743 C LEU B 642 -7.060 19.927 1.268 1.00 33.13 C ATOM 744 O LEU B 642 -7.014 18.716 1.481 1.00 72.23 O ATOM 745 CB LEU B 642 -7.085 21.357 3.321 1.00 4.55 C ATOM 746 CG LEU B 642 -6.297 21.807 4.551 1.00 50.03 C ATOM 747 CD1 LEU B 642 -7.111 22.790 5.378 1.00 1.32 C ATOM 748 CD2 LEU B 642 -5.893 20.605 5.394 1.00 32.35 C ATOM 0 H LEU B 642 -6.310 22.927 1.571 1.00 22.32 H new ATOM 0 HA LEU B 642 -5.360 20.392 2.477 1.00 24.54 H new ATOM 0 HB2 LEU B 642 -7.726 22.180 3.004 1.00 4.55 H new ATOM 0 HB3 LEU B 642 -7.741 20.537 3.614 1.00 4.55 H new ATOM 0 HG LEU B 642 -5.391 22.311 4.214 1.00 50.03 H new ATOM 0 HD11 LEU B 642 -6.533 23.099 6.249 1.00 1.32 H new ATOM 0 HD12 LEU B 642 -7.350 23.664 4.773 1.00 1.32 H new ATOM 0 HD13 LEU B 642 -8.034 22.312 5.706 1.00 1.32 H new ATOM 0 HD21 LEU B 642 -5.333 20.944 6.266 1.00 32.35 H new ATOM 0 HD22 LEU B 642 -6.786 20.073 5.721 1.00 32.35 H new ATOM 0 HD23 LEU B 642 -5.270 19.937 4.800 1.00 32.35 H new ATOM 760 N THR B 643 -7.799 20.463 0.302 1.00 25.53 N ATOM 761 CA THR B 643 -8.614 19.641 -0.583 1.00 11.10 C ATOM 762 C THR B 643 -7.756 18.644 -1.354 1.00 15.34 C ATOM 763 O THR B 643 -7.986 17.437 -1.295 1.00 3.33 O ATOM 764 CB THR B 643 -9.403 20.504 -1.584 1.00 2.32 C ATOM 765 OG1 THR B 643 -9.859 21.703 -0.946 1.00 41.21 O ATOM 766 CG2 THR B 643 -10.593 19.737 -2.141 1.00 43.11 C ATOM 0 H THR B 643 -7.850 21.464 0.113 1.00 25.53 H new ATOM 0 HA THR B 643 -9.317 19.098 0.049 1.00 11.10 H new ATOM 0 HB THR B 643 -8.738 20.762 -2.409 1.00 2.32 H new ATOM 0 HG1 THR B 643 -9.156 22.384 -0.989 1.00 41.21 H new ATOM 0 HG21 THR B 643 -11.135 20.368 -2.846 1.00 43.11 H new ATOM 0 HG22 THR B 643 -10.241 18.841 -2.652 1.00 43.11 H new ATOM 0 HG23 THR B 643 -11.257 19.452 -1.325 1.00 43.11 H new ATOM 774 N MET B 644 -6.765 19.159 -2.075 1.00 42.41 N ATOM 775 CA MET B 644 -5.870 18.313 -2.857 1.00 54.51 C ATOM 776 C MET B 644 -5.086 17.368 -1.950 1.00 23.22 C ATOM 777 O MET B 644 -5.017 16.166 -2.203 1.00 71.22 O ATOM 778 CB MET B 644 -4.905 19.172 -3.675 1.00 14.22 C ATOM 779 CG MET B 644 -5.564 19.874 -4.851 1.00 45.41 C ATOM 780 SD MET B 644 -4.383 20.351 -6.126 1.00 61.12 S ATOM 781 CE MET B 644 -5.037 21.945 -6.616 1.00 51.10 C ATOM 0 H MET B 644 -6.562 20.157 -2.134 1.00 42.41 H new ATOM 0 HA MET B 644 -6.477 17.716 -3.537 1.00 54.51 H new ATOM 0 HB2 MET B 644 -4.454 19.920 -3.022 1.00 14.22 H new ATOM 0 HB3 MET B 644 -4.096 18.543 -4.045 1.00 14.22 H new ATOM 0 HG2 MET B 644 -6.317 19.217 -5.286 1.00 45.41 H new ATOM 0 HG3 MET B 644 -6.085 20.762 -4.493 1.00 45.41 H new ATOM 0 HE1 MET B 644 -4.412 22.369 -7.402 1.00 51.10 H new ATOM 0 HE2 MET B 644 -6.054 21.822 -6.989 1.00 51.10 H new ATOM 0 HE3 MET B 644 -5.044 22.615 -5.756 1.00 51.10 H new ATOM 791 N ALA B 645 -4.496 17.922 -0.895 1.00 44.32 N ATOM 792 CA ALA B 645 -3.718 17.128 0.047 1.00 13.25 C ATOM 793 C ALA B 645 -4.565 16.018 0.660 1.00 52.42 C ATOM 794 O ALA B 645 -4.102 14.888 0.821 1.00 40.43 O ATOM 795 CB ALA B 645 -3.145 18.020 1.139 1.00 21.41 C ATOM 0 H ALA B 645 -4.542 18.916 -0.672 1.00 44.32 H new ATOM 0 HA ALA B 645 -2.896 16.663 -0.498 1.00 13.25 H new ATOM 0 HB1 ALA B 645 -2.566 17.415 1.837 1.00 21.41 H new ATOM 0 HB2 ALA B 645 -2.499 18.775 0.691 1.00 21.41 H new ATOM 0 HB3 ALA B 645 -3.959 18.510 1.673 1.00 21.41 H new ATOM 801 N LEU B 646 -5.806 16.345 1.001 1.00 30.44 N ATOM 802 CA LEU B 646 -6.718 15.376 1.596 1.00 54.14 C ATOM 803 C LEU B 646 -6.972 14.211 0.644 1.00 15.14 C ATOM 804 O LEU B 646 -6.978 13.049 1.054 1.00 1.23 O ATOM 805 CB LEU B 646 -8.043 16.048 1.963 1.00 63.51 C ATOM 806 CG LEU B 646 -8.096 16.722 3.333 1.00 14.35 C ATOM 807 CD1 LEU B 646 -9.085 17.878 3.321 1.00 10.13 C ATOM 808 CD2 LEU B 646 -8.466 15.713 4.410 1.00 13.11 C ATOM 0 H LEU B 646 -6.204 17.276 0.875 1.00 30.44 H new ATOM 0 HA LEU B 646 -6.253 14.987 2.502 1.00 54.14 H new ATOM 0 HB2 LEU B 646 -8.271 16.796 1.203 1.00 63.51 H new ATOM 0 HB3 LEU B 646 -8.832 15.298 1.919 1.00 63.51 H new ATOM 0 HG LEU B 646 -7.107 17.119 3.560 1.00 14.35 H new ATOM 0 HD11 LEU B 646 -9.109 18.346 4.305 1.00 10.13 H new ATOM 0 HD12 LEU B 646 -8.777 18.613 2.577 1.00 10.13 H new ATOM 0 HD13 LEU B 646 -10.078 17.504 3.072 1.00 10.13 H new ATOM 0 HD21 LEU B 646 -8.499 16.211 5.379 1.00 13.11 H new ATOM 0 HD22 LEU B 646 -9.444 15.286 4.188 1.00 13.11 H new ATOM 0 HD23 LEU B 646 -7.720 14.918 4.436 1.00 13.11 H new ATOM 820 N THR B 647 -7.179 14.529 -0.629 1.00 23.22 N ATOM 821 CA THR B 647 -7.432 13.511 -1.641 1.00 40.43 C ATOM 822 C THR B 647 -6.258 12.546 -1.755 1.00 50.44 C ATOM 823 O THR B 647 -6.444 11.330 -1.820 1.00 1.40 O ATOM 824 CB THR B 647 -7.699 14.141 -3.020 1.00 22.01 C ATOM 825 OG1 THR B 647 -8.797 15.057 -2.936 1.00 53.44 O ATOM 826 CG2 THR B 647 -8.004 13.069 -4.056 1.00 35.33 C ATOM 0 H THR B 647 -7.176 15.485 -0.985 1.00 23.22 H new ATOM 0 HA THR B 647 -8.320 12.964 -1.323 1.00 40.43 H new ATOM 0 HB THR B 647 -6.802 14.677 -3.329 1.00 22.01 H new ATOM 0 HG1 THR B 647 -8.535 15.834 -2.399 1.00 53.44 H new ATOM 0 HG21 THR B 647 -8.189 13.539 -5.022 1.00 35.33 H new ATOM 0 HG22 THR B 647 -7.155 12.391 -4.139 1.00 35.33 H new ATOM 0 HG23 THR B 647 -8.887 12.508 -3.750 1.00 35.33 H new ATOM 834 N VAL B 648 -5.047 13.094 -1.777 1.00 42.42 N ATOM 835 CA VAL B 648 -3.842 12.281 -1.882 1.00 73.12 C ATOM 836 C VAL B 648 -3.734 11.304 -0.715 1.00 20.41 C ATOM 837 O VAL B 648 -3.528 10.107 -0.912 1.00 41.25 O ATOM 838 CB VAL B 648 -2.575 13.157 -1.921 1.00 43.03 C ATOM 839 CG1 VAL B 648 -1.325 12.290 -1.914 1.00 14.54 C ATOM 840 CG2 VAL B 648 -2.596 14.066 -3.141 1.00 31.55 C ATOM 0 H VAL B 648 -4.875 14.098 -1.723 1.00 42.42 H new ATOM 0 HA VAL B 648 -3.918 11.722 -2.815 1.00 73.12 H new ATOM 0 HB VAL B 648 -2.558 13.783 -1.029 1.00 43.03 H new ATOM 0 HG11 VAL B 648 -0.441 12.926 -1.942 1.00 14.54 H new ATOM 0 HG12 VAL B 648 -1.308 11.684 -1.008 1.00 14.54 H new ATOM 0 HG13 VAL B 648 -1.330 11.637 -2.787 1.00 14.54 H new ATOM 0 HG21 VAL B 648 -1.694 14.678 -3.154 1.00 31.55 H new ATOM 0 HG22 VAL B 648 -2.636 13.460 -4.046 1.00 31.55 H new ATOM 0 HG23 VAL B 648 -3.473 14.712 -3.098 1.00 31.55 H new ATOM 850 N ILE B 649 -3.876 11.825 0.500 1.00 25.21 N ATOM 851 CA ILE B 649 -3.797 10.999 1.698 1.00 61.34 C ATOM 852 C ILE B 649 -4.851 9.897 1.677 1.00 4.25 C ATOM 853 O ILE B 649 -4.543 8.725 1.886 1.00 32.51 O ATOM 854 CB ILE B 649 -3.975 11.841 2.974 1.00 35.44 C ATOM 855 CG1 ILE B 649 -2.867 12.891 3.078 1.00 62.22 C ATOM 856 CG2 ILE B 649 -3.979 10.945 4.204 1.00 22.31 C ATOM 857 CD1 ILE B 649 -2.981 13.771 4.303 1.00 61.02 C ATOM 0 H ILE B 649 -4.046 12.814 0.680 1.00 25.21 H new ATOM 0 HA ILE B 649 -2.805 10.548 1.706 1.00 61.34 H new ATOM 0 HB ILE B 649 -4.934 12.356 2.920 1.00 35.44 H new ATOM 0 HG12 ILE B 649 -1.900 12.387 3.091 1.00 62.22 H new ATOM 0 HG13 ILE B 649 -2.887 13.518 2.187 1.00 62.22 H new ATOM 0 HG21 ILE B 649 -4.106 11.555 5.098 1.00 22.31 H new ATOM 0 HG22 ILE B 649 -4.800 10.232 4.132 1.00 22.31 H new ATOM 0 HG23 ILE B 649 -3.034 10.405 4.264 1.00 22.31 H new ATOM 0 HD11 ILE B 649 -2.163 14.491 4.311 1.00 61.02 H new ATOM 0 HD12 ILE B 649 -3.932 14.303 4.282 1.00 61.02 H new ATOM 0 HD13 ILE B 649 -2.930 13.154 5.200 1.00 61.02 H new ATOM 869 N ALA B 650 -6.097 10.284 1.421 1.00 15.51 N ATOM 870 CA ALA B 650 -7.198 9.329 1.369 1.00 74.45 C ATOM 871 C ALA B 650 -6.970 8.290 0.277 1.00 52.43 C ATOM 872 O ALA B 650 -7.201 7.098 0.482 1.00 21.12 O ATOM 873 CB ALA B 650 -8.516 10.054 1.146 1.00 64.40 C ATOM 0 H ALA B 650 -6.369 11.251 1.247 1.00 15.51 H new ATOM 0 HA ALA B 650 -7.242 8.809 2.326 1.00 74.45 H new ATOM 0 HB1 ALA B 650 -9.329 9.329 1.109 1.00 64.40 H new ATOM 0 HB2 ALA B 650 -8.690 10.753 1.964 1.00 64.40 H new ATOM 0 HB3 ALA B 650 -8.475 10.601 0.204 1.00 64.40 H new ATOM 879 N GLY B 651 -6.518 8.748 -0.886 1.00 21.15 N ATOM 880 CA GLY B 651 -6.269 7.845 -1.994 1.00 22.11 C ATOM 881 C GLY B 651 -5.328 6.716 -1.621 1.00 21.15 C ATOM 882 O GLY B 651 -5.634 5.544 -1.844 1.00 64.43 O ATOM 0 H GLY B 651 -6.320 9.729 -1.081 1.00 21.15 H new ATOM 0 HA2 GLY B 651 -7.215 7.427 -2.338 1.00 22.11 H new ATOM 0 HA3 GLY B 651 -5.847 8.406 -2.828 1.00 22.11 H new ATOM 886 N LEU B 652 -4.179 7.068 -1.053 1.00 4.41 N ATOM 887 CA LEU B 652 -3.190 6.075 -0.650 1.00 21.35 C ATOM 888 C LEU B 652 -3.776 5.105 0.370 1.00 41.41 C ATOM 889 O LEU B 652 -3.687 3.888 0.207 1.00 15.32 O ATOM 890 CB LEU B 652 -1.956 6.765 -0.064 1.00 5.03 C ATOM 891 CG LEU B 652 -1.208 7.714 -1.003 1.00 3.30 C ATOM 892 CD1 LEU B 652 -0.117 8.460 -0.250 1.00 51.55 C ATOM 893 CD2 LEU B 652 -0.620 6.947 -2.178 1.00 41.45 C ATOM 0 H LEU B 652 -3.910 8.033 -0.862 1.00 4.41 H new ATOM 0 HA LEU B 652 -2.898 5.510 -1.535 1.00 21.35 H new ATOM 0 HB2 LEU B 652 -2.263 7.326 0.818 1.00 5.03 H new ATOM 0 HB3 LEU B 652 -1.260 5.996 0.273 1.00 5.03 H new ATOM 0 HG LEU B 652 -1.917 8.445 -1.391 1.00 3.30 H new ATOM 0 HD11 LEU B 652 0.404 9.130 -0.934 1.00 51.55 H new ATOM 0 HD12 LEU B 652 -0.564 9.041 0.557 1.00 51.55 H new ATOM 0 HD13 LEU B 652 0.592 7.744 0.167 1.00 51.55 H new ATOM 0 HD21 LEU B 652 -0.092 7.637 -2.835 1.00 41.45 H new ATOM 0 HD22 LEU B 652 0.076 6.193 -1.809 1.00 41.45 H new ATOM 0 HD23 LEU B 652 -1.422 6.460 -2.733 1.00 41.45 H new ATOM 905 N VAL B 653 -4.378 5.652 1.422 1.00 74.25 N ATOM 906 CA VAL B 653 -4.981 4.835 2.468 1.00 44.43 C ATOM 907 C VAL B 653 -5.959 3.824 1.879 1.00 42.21 C ATOM 908 O VAL B 653 -5.872 2.627 2.153 1.00 73.15 O ATOM 909 CB VAL B 653 -5.721 5.704 3.502 1.00 75.04 C ATOM 910 CG1 VAL B 653 -6.558 4.835 4.429 1.00 61.02 C ATOM 911 CG2 VAL B 653 -4.731 6.543 4.295 1.00 22.44 C ATOM 0 H VAL B 653 -4.461 6.658 1.572 1.00 74.25 H new ATOM 0 HA VAL B 653 -4.168 4.305 2.964 1.00 44.43 H new ATOM 0 HB VAL B 653 -6.393 6.379 2.971 1.00 75.04 H new ATOM 0 HG11 VAL B 653 -7.073 5.466 5.153 1.00 61.02 H new ATOM 0 HG12 VAL B 653 -7.292 4.280 3.844 1.00 61.02 H new ATOM 0 HG13 VAL B 653 -5.909 4.135 4.955 1.00 61.02 H new ATOM 0 HG21 VAL B 653 -5.270 7.151 5.021 1.00 22.44 H new ATOM 0 HG22 VAL B 653 -4.034 5.887 4.817 1.00 22.44 H new ATOM 0 HG23 VAL B 653 -4.179 7.193 3.616 1.00 22.44 H new ATOM 921 N VAL B 654 -6.891 4.313 1.066 1.00 12.33 N ATOM 922 CA VAL B 654 -7.884 3.452 0.436 1.00 12.55 C ATOM 923 C VAL B 654 -7.219 2.326 -0.346 1.00 60.03 C ATOM 924 O VAL B 654 -7.718 1.200 -0.379 1.00 4.54 O ATOM 925 CB VAL B 654 -8.799 4.251 -0.511 1.00 44.13 C ATOM 926 CG1 VAL B 654 -9.803 3.330 -1.186 1.00 43.25 C ATOM 927 CG2 VAL B 654 -9.509 5.363 0.246 1.00 70.53 C ATOM 0 H VAL B 654 -6.978 5.301 0.829 1.00 12.33 H new ATOM 0 HA VAL B 654 -8.487 3.025 1.237 1.00 12.55 H new ATOM 0 HB VAL B 654 -8.182 4.707 -1.285 1.00 44.13 H new ATOM 0 HG11 VAL B 654 -10.441 3.912 -1.851 1.00 43.25 H new ATOM 0 HG12 VAL B 654 -9.272 2.573 -1.763 1.00 43.25 H new ATOM 0 HG13 VAL B 654 -10.417 2.844 -0.428 1.00 43.25 H new ATOM 0 HG21 VAL B 654 -10.151 5.917 -0.439 1.00 70.53 H new ATOM 0 HG22 VAL B 654 -10.115 4.931 1.043 1.00 70.53 H new ATOM 0 HG23 VAL B 654 -8.770 6.039 0.677 1.00 70.53 H new ATOM 937 N ILE B 655 -6.091 2.636 -0.974 1.00 30.51 N ATOM 938 CA ILE B 655 -5.355 1.650 -1.756 1.00 54.43 C ATOM 939 C ILE B 655 -4.772 0.563 -0.859 1.00 45.35 C ATOM 940 O ILE B 655 -4.984 -0.628 -1.090 1.00 1.50 O ATOM 941 CB ILE B 655 -4.216 2.303 -2.559 1.00 63.25 C ATOM 942 CG1 ILE B 655 -4.786 3.259 -3.610 1.00 51.41 C ATOM 943 CG2 ILE B 655 -3.353 1.237 -3.218 1.00 44.33 C ATOM 944 CD1 ILE B 655 -3.831 4.365 -4.001 1.00 45.13 C ATOM 0 H ILE B 655 -5.666 3.563 -0.957 1.00 30.51 H new ATOM 0 HA ILE B 655 -6.066 1.203 -2.450 1.00 54.43 H new ATOM 0 HB ILE B 655 -3.591 2.876 -1.874 1.00 63.25 H new ATOM 0 HG12 ILE B 655 -5.054 2.690 -4.500 1.00 51.41 H new ATOM 0 HG13 ILE B 655 -5.705 3.702 -3.226 1.00 51.41 H new ATOM 0 HG21 ILE B 655 -2.552 1.715 -3.782 1.00 44.33 H new ATOM 0 HG22 ILE B 655 -2.923 0.592 -2.452 1.00 44.33 H new ATOM 0 HG23 ILE B 655 -3.965 0.639 -3.893 1.00 44.33 H new ATOM 0 HD11 ILE B 655 -4.301 5.004 -4.749 1.00 45.13 H new ATOM 0 HD12 ILE B 655 -3.582 4.959 -3.121 1.00 45.13 H new ATOM 0 HD13 ILE B 655 -2.921 3.931 -4.415 1.00 45.13 H new ATOM 956 N PHE B 656 -4.036 0.980 0.166 1.00 43.34 N ATOM 957 CA PHE B 656 -3.423 0.042 1.098 1.00 31.53 C ATOM 958 C PHE B 656 -4.479 -0.838 1.759 1.00 52.21 C ATOM 959 O PHE B 656 -4.271 -2.036 1.953 1.00 45.31 O ATOM 960 CB PHE B 656 -2.631 0.798 2.168 1.00 64.42 C ATOM 961 CG PHE B 656 -2.220 -0.062 3.328 1.00 34.02 C ATOM 962 CD1 PHE B 656 -1.782 -1.361 3.126 1.00 25.25 C ATOM 963 CD2 PHE B 656 -2.271 0.429 4.624 1.00 21.22 C ATOM 964 CE1 PHE B 656 -1.404 -2.154 4.193 1.00 30.33 C ATOM 965 CE2 PHE B 656 -1.894 -0.359 5.695 1.00 23.23 C ATOM 966 CZ PHE B 656 -1.459 -1.652 5.478 1.00 72.02 C ATOM 0 H PHE B 656 -3.850 1.962 0.372 1.00 43.34 H new ATOM 0 HA PHE B 656 -2.743 -0.598 0.535 1.00 31.53 H new ATOM 0 HB2 PHE B 656 -1.740 1.229 1.712 1.00 64.42 H new ATOM 0 HB3 PHE B 656 -3.234 1.628 2.537 1.00 64.42 H new ATOM 0 HD1 PHE B 656 -1.735 -1.759 2.123 1.00 25.25 H new ATOM 0 HD2 PHE B 656 -2.610 1.440 4.799 1.00 21.22 H new ATOM 0 HE1 PHE B 656 -1.066 -3.165 4.022 1.00 30.33 H new ATOM 0 HE2 PHE B 656 -1.939 0.035 6.699 1.00 23.23 H new ATOM 0 HZ PHE B 656 -1.162 -2.270 6.313 1.00 72.02 H new ATOM 976 N MET B 657 -5.612 -0.235 2.104 1.00 11.20 N ATOM 977 CA MET B 657 -6.702 -0.964 2.743 1.00 52.12 C ATOM 978 C MET B 657 -7.398 -1.885 1.745 1.00 32.33 C ATOM 979 O MET B 657 -7.511 -3.088 1.973 1.00 53.15 O ATOM 980 CB MET B 657 -7.713 0.013 3.345 1.00 4.32 C ATOM 981 CG MET B 657 -7.159 0.824 4.505 1.00 72.51 C ATOM 982 SD MET B 657 -8.443 1.369 5.647 1.00 21.25 S ATOM 983 CE MET B 657 -9.252 2.632 4.668 1.00 35.04 C ATOM 0 H MET B 657 -5.799 0.756 1.952 1.00 11.20 H new ATOM 0 HA MET B 657 -6.280 -1.575 3.541 1.00 52.12 H new ATOM 0 HB2 MET B 657 -8.055 0.695 2.566 1.00 4.32 H new ATOM 0 HB3 MET B 657 -8.585 -0.544 3.686 1.00 4.32 H new ATOM 0 HG2 MET B 657 -6.428 0.224 5.046 1.00 72.51 H new ATOM 0 HG3 MET B 657 -6.631 1.695 4.115 1.00 72.51 H new ATOM 0 HE1 MET B 657 -9.098 3.606 5.132 1.00 35.04 H new ATOM 0 HE2 MET B 657 -8.831 2.638 3.663 1.00 35.04 H new ATOM 0 HE3 MET B 657 -10.320 2.421 4.613 1.00 35.04 H new ATOM 993 N MET B 658 -7.862 -1.310 0.641 1.00 21.02 N ATOM 994 CA MET B 658 -8.547 -2.081 -0.391 1.00 23.41 C ATOM 995 C MET B 658 -7.663 -3.216 -0.897 1.00 62.20 C ATOM 996 O MET B 658 -8.075 -4.377 -0.914 1.00 51.04 O ATOM 997 CB MET B 658 -8.947 -1.172 -1.555 1.00 20.51 C ATOM 998 CG MET B 658 -10.166 -0.313 -1.264 1.00 20.41 C ATOM 999 SD MET B 658 -10.912 0.363 -2.760 1.00 0.41 S ATOM 1000 CE MET B 658 -9.454 0.885 -3.660 1.00 40.42 C ATOM 0 H MET B 658 -7.777 -0.314 0.437 1.00 21.02 H new ATOM 0 HA MET B 658 -9.446 -2.513 0.049 1.00 23.41 H new ATOM 0 HB2 MET B 658 -8.107 -0.524 -1.804 1.00 20.51 H new ATOM 0 HB3 MET B 658 -9.147 -1.786 -2.433 1.00 20.51 H new ATOM 0 HG2 MET B 658 -10.907 -0.909 -0.731 1.00 20.41 H new ATOM 0 HG3 MET B 658 -9.880 0.505 -0.604 1.00 20.41 H new ATOM 0 HE1 MET B 658 -9.691 1.765 -4.258 1.00 40.42 H new ATOM 0 HE2 MET B 658 -8.659 1.129 -2.955 1.00 40.42 H new ATOM 0 HE3 MET B 658 -9.123 0.079 -4.315 1.00 40.42 H new ATOM 1010 N LEU B 659 -6.447 -2.875 -1.309 1.00 44.45 N ATOM 1011 CA LEU B 659 -5.505 -3.867 -1.816 1.00 20.53 C ATOM 1012 C LEU B 659 -5.301 -4.991 -0.806 1.00 50.32 C ATOM 1013 O LEU B 659 -5.404 -6.169 -1.143 1.00 42.12 O ATOM 1014 CB LEU B 659 -4.163 -3.206 -2.139 1.00 41.01 C ATOM 1015 CG LEU B 659 -4.139 -2.305 -3.374 1.00 4.34 C ATOM 1016 CD1 LEU B 659 -2.720 -1.843 -3.670 1.00 43.50 C ATOM 1017 CD2 LEU B 659 -4.727 -3.030 -4.576 1.00 55.54 C ATOM 0 H LEU B 659 -6.090 -1.919 -1.302 1.00 44.45 H new ATOM 0 HA LEU B 659 -5.922 -4.295 -2.728 1.00 20.53 H new ATOM 0 HB2 LEU B 659 -3.855 -2.615 -1.277 1.00 41.01 H new ATOM 0 HB3 LEU B 659 -3.417 -3.990 -2.271 1.00 41.01 H new ATOM 0 HG LEU B 659 -4.751 -1.426 -3.170 1.00 4.34 H new ATOM 0 HD11 LEU B 659 -2.722 -1.203 -4.552 1.00 43.50 H new ATOM 0 HD12 LEU B 659 -2.334 -1.284 -2.817 1.00 43.50 H new ATOM 0 HD13 LEU B 659 -2.086 -2.710 -3.853 1.00 43.50 H new ATOM 0 HD21 LEU B 659 -4.701 -2.373 -5.445 1.00 55.54 H new ATOM 0 HD22 LEU B 659 -4.143 -3.927 -4.782 1.00 55.54 H new ATOM 0 HD23 LEU B 659 -5.759 -3.310 -4.363 1.00 55.54 H new ATOM 1029 N GLY B 660 -5.012 -4.617 0.438 1.00 5.40 N ATOM 1030 CA GLY B 660 -4.800 -5.606 1.479 1.00 2.51 C ATOM 1031 C GLY B 660 -6.023 -6.472 1.713 1.00 70.04 C ATOM 1032 O GLY B 660 -5.931 -7.699 1.714 1.00 20.34 O ATOM 0 H GLY B 660 -4.921 -3.648 0.742 1.00 5.40 H new ATOM 0 HA2 GLY B 660 -3.956 -6.240 1.207 1.00 2.51 H new ATOM 0 HA3 GLY B 660 -4.533 -5.101 2.407 1.00 2.51 H new ATOM 1036 N GLY B 661 -7.170 -5.832 1.915 1.00 21.44 N ATOM 1037 CA GLY B 661 -8.399 -6.568 2.150 1.00 50.22 C ATOM 1038 C GLY B 661 -8.835 -7.371 0.941 1.00 73.11 C ATOM 1039 O GLY B 661 -9.428 -8.442 1.077 1.00 2.02 O ATOM 0 H GLY B 661 -7.271 -4.817 1.920 1.00 21.44 H new ATOM 0 HA2 GLY B 661 -8.260 -7.240 2.997 1.00 50.22 H new ATOM 0 HA3 GLY B 661 -9.190 -5.870 2.423 1.00 50.22 H new ATOM 1043 N THR B 662 -8.542 -6.854 -0.248 1.00 32.41 N ATOM 1044 CA THR B 662 -8.910 -7.529 -1.487 1.00 21.34 C ATOM 1045 C THR B 662 -8.019 -8.739 -1.739 1.00 21.40 C ATOM 1046 O THR B 662 -8.507 -9.842 -1.981 1.00 42.14 O ATOM 1047 CB THR B 662 -8.817 -6.576 -2.694 1.00 33.53 C ATOM 1048 OG1 THR B 662 -9.794 -5.537 -2.574 1.00 32.42 O ATOM 1049 CG2 THR B 662 -9.030 -7.331 -3.997 1.00 63.44 C ATOM 0 H THR B 662 -8.051 -5.970 -0.379 1.00 32.41 H new ATOM 0 HA THR B 662 -9.942 -7.860 -1.373 1.00 21.34 H new ATOM 0 HB THR B 662 -7.820 -6.137 -2.706 1.00 33.53 H new ATOM 0 HG1 THR B 662 -9.471 -4.855 -1.949 1.00 32.42 H new ATOM 0 HG21 THR B 662 -8.960 -6.637 -4.835 1.00 63.44 H new ATOM 0 HG22 THR B 662 -8.267 -8.102 -4.099 1.00 63.44 H new ATOM 0 HG23 THR B 662 -10.016 -7.795 -3.992 1.00 63.44 H new ATOM 1057 N PHE B 663 -6.708 -8.525 -1.681 1.00 51.44 N ATOM 1058 CA PHE B 663 -5.748 -9.600 -1.904 1.00 71.10 C ATOM 1059 C PHE B 663 -5.994 -10.757 -0.940 1.00 71.40 C ATOM 1060 O PHE B 663 -6.183 -11.900 -1.359 1.00 25.24 O ATOM 1061 CB PHE B 663 -4.318 -9.079 -1.739 1.00 2.14 C ATOM 1062 CG PHE B 663 -3.332 -9.731 -2.664 1.00 24.41 C ATOM 1063 CD1 PHE B 663 -3.206 -11.110 -2.704 1.00 44.31 C ATOM 1064 CD2 PHE B 663 -2.529 -8.965 -3.494 1.00 31.12 C ATOM 1065 CE1 PHE B 663 -2.299 -11.714 -3.555 1.00 15.11 C ATOM 1066 CE2 PHE B 663 -1.620 -9.562 -4.347 1.00 4.43 C ATOM 1067 CZ PHE B 663 -1.504 -10.938 -4.377 1.00 0.41 C ATOM 0 H PHE B 663 -6.287 -7.618 -1.482 1.00 51.44 H new ATOM 0 HA PHE B 663 -5.879 -9.964 -2.923 1.00 71.10 H new ATOM 0 HB2 PHE B 663 -4.310 -8.003 -1.912 1.00 2.14 H new ATOM 0 HB3 PHE B 663 -3.998 -9.239 -0.709 1.00 2.14 H new ATOM 0 HD1 PHE B 663 -3.824 -11.721 -2.063 1.00 44.31 H new ATOM 0 HD2 PHE B 663 -2.615 -7.889 -3.474 1.00 31.12 H new ATOM 0 HE1 PHE B 663 -2.212 -12.790 -3.577 1.00 15.11 H new ATOM 0 HE2 PHE B 663 -1.001 -8.953 -4.989 1.00 4.43 H new ATOM 0 HZ PHE B 663 -0.793 -11.407 -5.042 1.00 0.41 H new ATOM 1077 N LEU B 664 -5.988 -10.453 0.353 1.00 74.31 N ATOM 1078 CA LEU B 664 -6.209 -11.467 1.379 1.00 25.42 C ATOM 1079 C LEU B 664 -7.545 -12.172 1.167 1.00 11.23 C ATOM 1080 O LEU B 664 -7.626 -13.400 1.220 1.00 60.42 O ATOM 1081 CB LEU B 664 -6.169 -10.831 2.769 1.00 51.33 C ATOM 1082 CG LEU B 664 -4.826 -10.237 3.197 1.00 54.53 C ATOM 1083 CD1 LEU B 664 -4.819 -9.958 4.692 1.00 31.51 C ATOM 1084 CD2 LEU B 664 -3.686 -11.171 2.822 1.00 63.04 C ATOM 0 H LEU B 664 -5.833 -9.513 0.716 1.00 74.31 H new ATOM 0 HA LEU B 664 -5.412 -12.207 1.303 1.00 25.42 H new ATOM 0 HB2 LEU B 664 -6.921 -10.043 2.808 1.00 51.33 H new ATOM 0 HB3 LEU B 664 -6.460 -11.585 3.500 1.00 51.33 H new ATOM 0 HG LEU B 664 -4.683 -9.293 2.671 1.00 54.53 H new ATOM 0 HD11 LEU B 664 -3.856 -9.536 4.979 1.00 31.51 H new ATOM 0 HD12 LEU B 664 -5.612 -9.250 4.934 1.00 31.51 H new ATOM 0 HD13 LEU B 664 -4.984 -10.888 5.236 1.00 31.51 H new ATOM 0 HD21 LEU B 664 -2.738 -10.732 3.134 1.00 63.04 H new ATOM 0 HD22 LEU B 664 -3.823 -12.131 3.320 1.00 63.04 H new ATOM 0 HD23 LEU B 664 -3.678 -11.321 1.742 1.00 63.04 H new ATOM 1096 N TYR B 665 -8.590 -11.388 0.927 1.00 70.23 N ATOM 1097 CA TYR B 665 -9.923 -11.938 0.708 1.00 23.20 C ATOM 1098 C TYR B 665 -9.937 -12.867 -0.502 1.00 43.10 C ATOM 1099 O TYR B 665 -10.440 -13.988 -0.431 1.00 42.51 O ATOM 1100 CB TYR B 665 -10.936 -10.808 0.510 1.00 41.14 C ATOM 1101 CG TYR B 665 -12.238 -11.265 -0.109 1.00 35.22 C ATOM 1102 CD1 TYR B 665 -12.405 -11.284 -1.488 1.00 43.11 C ATOM 1103 CD2 TYR B 665 -13.301 -11.676 0.686 1.00 42.04 C ATOM 1104 CE1 TYR B 665 -13.593 -11.700 -2.058 1.00 31.04 C ATOM 1105 CE2 TYR B 665 -14.492 -12.094 0.124 1.00 51.45 C ATOM 1106 CZ TYR B 665 -14.633 -12.104 -1.248 1.00 50.31 C ATOM 1107 OH TYR B 665 -15.818 -12.520 -1.810 1.00 21.21 O ATOM 0 H TYR B 665 -8.540 -10.370 0.879 1.00 70.23 H new ATOM 0 HA TYR B 665 -10.200 -12.516 1.590 1.00 23.20 H new ATOM 0 HB2 TYR B 665 -11.145 -10.345 1.474 1.00 41.14 H new ATOM 0 HB3 TYR B 665 -10.492 -10.040 -0.123 1.00 41.14 H new ATOM 0 HD1 TYR B 665 -11.592 -10.968 -2.125 1.00 43.11 H new ATOM 0 HD2 TYR B 665 -13.194 -11.669 1.761 1.00 42.04 H new ATOM 0 HE1 TYR B 665 -13.706 -11.709 -3.132 1.00 31.04 H new ATOM 0 HE2 TYR B 665 -15.308 -12.411 0.756 1.00 51.45 H new ATOM 0 HH TYR B 665 -16.446 -12.772 -1.101 1.00 21.21 H new ATOM 1117 N TRP B 666 -9.381 -12.391 -1.610 1.00 42.22 N ATOM 1118 CA TRP B 666 -9.329 -13.179 -2.837 1.00 32.10 C ATOM 1119 C TRP B 666 -8.616 -14.506 -2.602 1.00 33.35 C ATOM 1120 O TRP B 666 -9.144 -15.570 -2.923 1.00 55.14 O ATOM 1121 CB TRP B 666 -8.621 -12.394 -3.942 1.00 31.12 C ATOM 1122 CG TRP B 666 -9.224 -12.602 -5.298 1.00 2.21 C ATOM 1123 CD1 TRP B 666 -10.281 -11.926 -5.838 1.00 63.40 C ATOM 1124 CD2 TRP B 666 -8.807 -13.552 -6.286 1.00 34.35 C ATOM 1125 NE1 TRP B 666 -10.545 -12.398 -7.101 1.00 14.24 N ATOM 1126 CE2 TRP B 666 -9.654 -13.395 -7.399 1.00 2.12 C ATOM 1127 CE3 TRP B 666 -7.797 -14.517 -6.337 1.00 1.23 C ATOM 1128 CZ2 TRP B 666 -9.523 -14.169 -8.549 1.00 3.54 C ATOM 1129 CZ3 TRP B 666 -7.669 -15.285 -7.479 1.00 55.13 C ATOM 1130 CH2 TRP B 666 -8.527 -15.108 -8.572 1.00 24.43 C ATOM 0 H TRP B 666 -8.960 -11.465 -1.685 1.00 42.22 H new ATOM 0 HA TRP B 666 -10.352 -13.388 -3.149 1.00 32.10 H new ATOM 0 HB2 TRP B 666 -8.649 -11.332 -3.699 1.00 31.12 H new ATOM 0 HB3 TRP B 666 -7.571 -12.687 -3.970 1.00 31.12 H new ATOM 0 HD1 TRP B 666 -10.829 -11.137 -5.345 1.00 63.40 H new ATOM 0 HE1 TRP B 666 -11.285 -12.061 -7.717 1.00 14.24 H new ATOM 0 HE3 TRP B 666 -7.129 -14.660 -5.500 1.00 1.23 H new ATOM 0 HZ2 TRP B 666 -10.183 -14.033 -9.393 1.00 3.54 H new ATOM 0 HZ3 TRP B 666 -6.894 -16.035 -7.530 1.00 55.13 H new ATOM 0 HH2 TRP B 666 -8.400 -15.724 -9.450 1.00 24.43 H new ATOM 1141 N ARG B 667 -7.413 -14.435 -2.041 1.00 15.03 N ATOM 1142 CA ARG B 667 -6.627 -15.631 -1.764 1.00 14.33 C ATOM 1143 C ARG B 667 -7.441 -16.643 -0.962 1.00 12.01 C ATOM 1144 O ARG B 667 -7.572 -17.801 -1.355 1.00 73.43 O ATOM 1145 CB ARG B 667 -5.353 -15.265 -1.000 1.00 32.14 C ATOM 1146 CG ARG B 667 -4.284 -14.624 -1.870 1.00 12.34 C ATOM 1147 CD ARG B 667 -3.152 -14.053 -1.031 1.00 74.54 C ATOM 1148 NE ARG B 667 -2.406 -15.098 -0.334 1.00 22.02 N ATOM 1149 CZ ARG B 667 -1.455 -15.828 -0.906 1.00 22.53 C ATOM 1150 NH1 ARG B 667 -1.135 -15.627 -2.177 1.00 44.43 N ATOM 1151 NH2 ARG B 667 -0.821 -16.760 -0.207 1.00 14.23 N ATOM 0 H ARG B 667 -6.962 -13.562 -1.769 1.00 15.03 H new ATOM 0 HA ARG B 667 -6.353 -16.084 -2.717 1.00 14.33 H new ATOM 0 HB2 ARG B 667 -5.609 -14.581 -0.190 1.00 32.14 H new ATOM 0 HB3 ARG B 667 -4.944 -16.165 -0.540 1.00 32.14 H new ATOM 0 HG2 ARG B 667 -3.886 -15.364 -2.564 1.00 12.34 H new ATOM 0 HG3 ARG B 667 -4.729 -13.831 -2.470 1.00 12.34 H new ATOM 0 HD2 ARG B 667 -2.474 -13.490 -1.672 1.00 74.54 H new ATOM 0 HD3 ARG B 667 -3.559 -13.351 -0.303 1.00 74.54 H new ATOM 0 HE ARG B 667 -2.628 -15.277 0.645 1.00 22.02 H new ATOM 0 HH11 ARG B 667 -1.619 -14.911 -2.718 1.00 44.43 H new ATOM 0 HH12 ARG B 667 -0.404 -16.189 -2.614 1.00 44.43 H new ATOM 0 HH21 ARG B 667 -1.063 -16.917 0.771 1.00 14.23 H new ATOM 0 HH22 ARG B 667 -0.091 -17.320 -0.648 1.00 14.23 H new ATOM 1165 N GLY B 668 -7.986 -16.196 0.166 1.00 20.11 N ATOM 1166 CA GLY B 668 -8.780 -17.074 1.005 1.00 61.44 C ATOM 1167 C GLY B 668 -10.007 -17.605 0.292 1.00 60.21 C ATOM 1168 O GLY B 668 -10.333 -18.787 0.400 1.00 72.24 O ATOM 0 H GLY B 668 -7.892 -15.242 0.513 1.00 20.11 H new ATOM 0 HA2 GLY B 668 -8.164 -17.911 1.334 1.00 61.44 H new ATOM 0 HA3 GLY B 668 -9.089 -16.534 1.900 1.00 61.44 H new