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= -1.9 (180deg=-3.96!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.16 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 29:sc= 0.0803 USER MOD Single : B 641 HIS : no HD1:sc= -0.438 K(o=-0.44,f=-1.3) USER MOD Single : B 643 THR OG1 : rot 86:sc= 0.369 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.482 USER MOD Single : B 657 MET CE :methyl -112:sc= -0.825 (180deg=-5.35!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.88 (180deg=-3.92!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.13 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 4.995 4.484 0.589 1.00 53.13 N ATOM 261 CA VAL A 654 6.002 3.446 0.782 1.00 22.43 C ATOM 262 C VAL A 654 5.354 2.087 1.016 1.00 11.15 C ATOM 263 O VAL A 654 5.861 1.060 0.563 1.00 72.51 O ATOM 264 CB VAL A 654 6.924 3.775 1.972 1.00 44.14 C ATOM 265 CG1 VAL A 654 7.947 2.667 2.176 1.00 42.23 C ATOM 266 CG2 VAL A 654 7.613 5.115 1.758 1.00 42.34 C ATOM 0 HA VAL A 654 6.597 3.408 -0.131 1.00 22.43 H new ATOM 0 HB VAL A 654 6.315 3.846 2.873 1.00 44.14 H new ATOM 0 HG11 VAL A 654 8.590 2.916 3.020 1.00 42.23 H new ATOM 0 HG12 VAL A 654 7.431 1.728 2.377 1.00 42.23 H new ATOM 0 HG13 VAL A 654 8.554 2.562 1.277 1.00 42.23 H new ATOM 0 HG21 VAL A 654 8.260 5.331 2.608 1.00 42.34 H new ATOM 0 HG22 VAL A 654 8.211 5.075 0.848 1.00 42.34 H new ATOM 0 HG23 VAL A 654 6.862 5.900 1.665 1.00 42.34 H new ATOM 276 N ILE A 655 4.229 2.088 1.724 1.00 33.21 N ATOM 277 CA ILE A 655 3.511 0.854 2.017 1.00 5.42 C ATOM 278 C ILE A 655 2.928 0.243 0.746 1.00 22.32 C ATOM 279 O ILE A 655 3.152 -0.931 0.449 1.00 14.42 O ATOM 280 CB ILE A 655 2.373 1.092 3.026 1.00 53.31 C ATOM 281 CG1 ILE A 655 2.944 1.516 4.381 1.00 33.41 C ATOM 282 CG2 ILE A 655 1.524 -0.162 3.173 1.00 43.23 C ATOM 283 CD1 ILE A 655 1.984 2.340 5.211 1.00 25.32 C ATOM 0 H ILE A 655 3.796 2.929 2.105 1.00 33.21 H new ATOM 0 HA ILE A 655 4.233 0.163 2.452 1.00 5.42 H new ATOM 0 HB ILE A 655 1.738 1.895 2.652 1.00 53.31 H new ATOM 0 HG12 ILE A 655 3.225 0.625 4.943 1.00 33.41 H new ATOM 0 HG13 ILE A 655 3.856 2.090 4.218 1.00 33.41 H new ATOM 0 HG21 ILE A 655 0.724 0.022 3.890 1.00 43.23 H new ATOM 0 HG22 ILE A 655 1.093 -0.425 2.207 1.00 43.23 H new ATOM 0 HG23 ILE A 655 2.147 -0.983 3.528 1.00 43.23 H new ATOM 0 HD11 ILE A 655 2.456 2.605 6.157 1.00 25.32 H new ATOM 0 HD12 ILE A 655 1.722 3.249 4.669 1.00 25.32 H new ATOM 0 HD13 ILE A 655 1.081 1.761 5.405 1.00 25.32 H new ATOM 295 N PHE A 656 2.181 1.048 -0.002 1.00 31.25 N ATOM 296 CA PHE A 656 1.567 0.587 -1.242 1.00 12.35 C ATOM 297 C PHE A 656 2.627 0.094 -2.224 1.00 10.13 C ATOM 298 O PHE A 656 2.439 -0.917 -2.900 1.00 22.14 O ATOM 299 CB PHE A 656 0.748 1.713 -1.880 1.00 74.14 C ATOM 300 CG PHE A 656 0.341 1.428 -3.297 1.00 71.11 C ATOM 301 CD1 PHE A 656 -0.075 0.160 -3.671 1.00 72.21 C ATOM 302 CD2 PHE A 656 0.375 2.429 -4.256 1.00 52.52 C ATOM 303 CE1 PHE A 656 -0.449 -0.104 -4.975 1.00 1.40 C ATOM 304 CE2 PHE A 656 0.001 2.170 -5.561 1.00 12.03 C ATOM 305 CZ PHE A 656 -0.413 0.902 -5.920 1.00 4.03 C ATOM 0 H PHE A 656 1.986 2.022 0.229 1.00 31.25 H new ATOM 0 HA PHE A 656 0.904 -0.245 -1.003 1.00 12.35 H new ATOM 0 HB2 PHE A 656 -0.146 1.886 -1.281 1.00 74.14 H new ATOM 0 HB3 PHE A 656 1.330 2.634 -1.856 1.00 74.14 H new ATOM 0 HD1 PHE A 656 -0.107 -0.630 -2.936 1.00 72.21 H new ATOM 0 HD2 PHE A 656 0.697 3.422 -3.980 1.00 52.52 H new ATOM 0 HE1 PHE A 656 -0.769 -1.097 -5.255 1.00 1.40 H new ATOM 0 HE2 PHE A 656 0.032 2.958 -6.299 1.00 12.03 H new ATOM 0 HZ PHE A 656 -0.708 0.698 -6.939 1.00 4.03 H new ATOM 315 N MET A 657 3.739 0.817 -2.295 1.00 73.44 N ATOM 316 CA MET A 657 4.830 0.452 -3.193 1.00 31.14 C ATOM 317 C MET A 657 5.545 -0.800 -2.699 1.00 72.54 C ATOM 318 O MET A 657 5.676 -1.780 -3.431 1.00 73.25 O ATOM 319 CB MET A 657 5.825 1.609 -3.316 1.00 45.20 C ATOM 320 CG MET A 657 5.254 2.830 -4.018 1.00 4.53 C ATOM 321 SD MET A 657 6.522 3.815 -4.839 1.00 13.45 S ATOM 322 CE MET A 657 7.264 4.647 -3.437 1.00 34.10 C ATOM 0 H MET A 657 3.909 1.658 -1.743 1.00 73.44 H new ATOM 0 HA MET A 657 4.406 0.241 -4.175 1.00 31.14 H new ATOM 0 HB2 MET A 657 6.160 1.897 -2.319 1.00 45.20 H new ATOM 0 HB3 MET A 657 6.704 1.265 -3.861 1.00 45.20 H new ATOM 0 HG2 MET A 657 4.516 2.510 -4.753 1.00 4.53 H new ATOM 0 HG3 MET A 657 4.731 3.451 -3.291 1.00 4.53 H new ATOM 0 HE1 MET A 657 8.069 5.296 -3.783 1.00 34.10 H new ATOM 0 HE2 MET A 657 6.509 5.246 -2.928 1.00 34.10 H new ATOM 0 HE3 MET A 657 7.667 3.907 -2.746 1.00 34.10 H new ATOM 332 N MET A 658 6.007 -0.759 -1.454 1.00 75.54 N ATOM 333 CA MET A 658 6.710 -1.892 -0.862 1.00 65.23 C ATOM 334 C MET A 658 5.840 -3.145 -0.888 1.00 75.41 C ATOM 335 O MET A 658 6.260 -4.194 -1.378 1.00 40.43 O ATOM 336 CB MET A 658 7.120 -1.572 0.577 1.00 64.31 C ATOM 337 CG MET A 658 8.331 -0.657 0.674 1.00 2.12 C ATOM 338 SD MET A 658 9.094 -0.686 2.307 1.00 13.30 S ATOM 339 CE MET A 658 7.646 -0.614 3.360 1.00 24.30 C ATOM 0 H MET A 658 5.908 0.046 -0.835 1.00 75.54 H new ATOM 0 HA MET A 658 7.606 -2.080 -1.453 1.00 65.23 H new ATOM 0 HB2 MET A 658 6.280 -1.105 1.090 1.00 64.31 H new ATOM 0 HB3 MET A 658 7.336 -2.503 1.101 1.00 64.31 H new ATOM 0 HG2 MET A 658 9.067 -0.955 -0.072 1.00 2.12 H new ATOM 0 HG3 MET A 658 8.031 0.363 0.436 1.00 2.12 H new ATOM 0 HE1 MET A 658 7.889 -0.076 4.277 1.00 24.30 H new ATOM 0 HE2 MET A 658 6.842 -0.096 2.838 1.00 24.30 H new ATOM 0 HE3 MET A 658 7.325 -1.626 3.607 1.00 24.30 H new ATOM 349 N LEU A 659 4.628 -3.029 -0.357 1.00 60.44 N ATOM 350 CA LEU A 659 3.699 -4.153 -0.320 1.00 0.25 C ATOM 351 C LEU A 659 3.481 -4.727 -1.715 1.00 64.33 C ATOM 352 O LEU A 659 3.571 -5.937 -1.921 1.00 2.22 O ATOM 353 CB LEU A 659 2.360 -3.713 0.277 1.00 33.20 C ATOM 354 CG LEU A 659 2.354 -3.437 1.781 1.00 10.01 C ATOM 355 CD1 LEU A 659 0.941 -3.159 2.267 1.00 43.23 C ATOM 356 CD2 LEU A 659 2.961 -4.609 2.540 1.00 12.25 C ATOM 0 H LEU A 659 4.266 -2.169 0.054 1.00 60.44 H new ATOM 0 HA LEU A 659 4.134 -4.930 0.308 1.00 0.25 H new ATOM 0 HB2 LEU A 659 2.034 -2.810 -0.239 1.00 33.20 H new ATOM 0 HB3 LEU A 659 1.620 -4.485 0.067 1.00 33.20 H new ATOM 0 HG LEU A 659 2.962 -2.552 1.972 1.00 10.01 H new ATOM 0 HD11 LEU A 659 0.957 -2.965 3.339 1.00 43.23 H new ATOM 0 HD12 LEU A 659 0.542 -2.288 1.746 1.00 43.23 H new ATOM 0 HD13 LEU A 659 0.310 -4.024 2.064 1.00 43.23 H new ATOM 0 HD21 LEU A 659 2.949 -4.396 3.609 1.00 12.25 H new ATOM 0 HD22 LEU A 659 2.380 -5.510 2.343 1.00 12.25 H new ATOM 0 HD23 LEU A 659 3.989 -4.761 2.212 1.00 12.25 H new ATOM 368 N GLY A 660 3.198 -3.850 -2.674 1.00 4.30 N ATOM 369 CA GLY A 660 2.974 -4.289 -4.039 1.00 33.23 C ATOM 370 C GLY A 660 4.186 -4.983 -4.630 1.00 3.45 C ATOM 371 O GLY A 660 4.082 -6.095 -5.146 1.00 24.22 O ATOM 0 H GLY A 660 3.120 -2.843 -2.530 1.00 4.30 H new ATOM 0 HA2 GLY A 660 2.122 -4.968 -4.064 1.00 33.23 H new ATOM 0 HA3 GLY A 660 2.714 -3.429 -4.656 1.00 33.23 H new ATOM 375 N GLY A 661 5.338 -4.324 -4.556 1.00 44.22 N ATOM 376 CA GLY A 661 6.557 -4.899 -5.095 1.00 11.02 C ATOM 377 C GLY A 661 7.005 -6.129 -4.329 1.00 41.21 C ATOM 378 O GLY A 661 7.597 -7.045 -4.901 1.00 11.22 O ATOM 0 H GLY A 661 5.449 -3.403 -4.133 1.00 44.22 H new ATOM 0 HA2 GLY A 661 6.399 -5.163 -6.141 1.00 11.02 H new ATOM 0 HA3 GLY A 661 7.350 -4.151 -5.071 1.00 11.02 H new ATOM 382 N THR A 662 6.723 -6.151 -3.030 1.00 51.21 N ATOM 383 CA THR A 662 7.102 -7.276 -2.184 1.00 22.03 C ATOM 384 C THR A 662 6.222 -8.489 -2.456 1.00 45.35 C ATOM 385 O THR A 662 6.720 -9.592 -2.686 1.00 13.44 O ATOM 386 CB THR A 662 7.008 -6.912 -0.691 1.00 32.44 C ATOM 387 OG1 THR A 662 7.989 -5.920 -0.365 1.00 3.23 O ATOM 388 CG2 THR A 662 7.215 -8.142 0.180 1.00 62.52 C ATOM 0 H THR A 662 6.233 -5.402 -2.541 1.00 51.21 H new ATOM 0 HA THR A 662 8.136 -7.520 -2.427 1.00 22.03 H new ATOM 0 HB THR A 662 6.012 -6.514 -0.499 1.00 32.44 H new ATOM 0 HG1 THR A 662 7.674 -5.040 -0.659 1.00 3.23 H new ATOM 0 HG21 THR A 662 7.144 -7.860 1.231 1.00 62.52 H new ATOM 0 HG22 THR A 662 6.449 -8.883 -0.049 1.00 62.52 H new ATOM 0 HG23 THR A 662 8.200 -8.565 -0.016 1.00 62.52 H new ATOM 396 N PHE A 663 4.909 -8.281 -2.430 1.00 22.24 N ATOM 397 CA PHE A 663 3.958 -9.359 -2.674 1.00 71.33 C ATOM 398 C PHE A 663 4.211 -10.011 -4.030 1.00 64.14 C ATOM 399 O PHE A 663 4.395 -11.225 -4.125 1.00 15.02 O ATOM 400 CB PHE A 663 2.525 -8.828 -2.610 1.00 34.21 C ATOM 401 CG PHE A 663 1.539 -9.828 -2.076 1.00 20.43 C ATOM 402 CD1 PHE A 663 1.441 -11.091 -2.636 1.00 41.41 C ATOM 403 CD2 PHE A 663 0.711 -9.504 -1.013 1.00 32.42 C ATOM 404 CE1 PHE A 663 0.533 -12.012 -2.147 1.00 74.52 C ATOM 405 CE2 PHE A 663 -0.197 -10.421 -0.519 1.00 12.33 C ATOM 406 CZ PHE A 663 -0.286 -11.677 -1.087 1.00 54.11 C ATOM 0 H PHE A 663 4.480 -7.375 -2.242 1.00 22.24 H new ATOM 0 HA PHE A 663 4.094 -10.112 -1.898 1.00 71.33 H new ATOM 0 HB2 PHE A 663 2.504 -7.937 -1.982 1.00 34.21 H new ATOM 0 HB3 PHE A 663 2.215 -8.521 -3.609 1.00 34.21 H new ATOM 0 HD1 PHE A 663 2.081 -11.359 -3.464 1.00 41.41 H new ATOM 0 HD2 PHE A 663 0.776 -8.523 -0.565 1.00 32.42 H new ATOM 0 HE1 PHE A 663 0.464 -12.993 -2.594 1.00 74.52 H new ATOM 0 HE2 PHE A 663 -0.836 -10.156 0.310 1.00 12.33 H new ATOM 0 HZ PHE A 663 -0.995 -12.396 -0.703 1.00 54.11 H new ATOM 416 N LEU A 664 4.217 -9.196 -5.079 1.00 62.13 N ATOM 417 CA LEU A 664 4.446 -9.692 -6.432 1.00 34.34 C ATOM 418 C LEU A 664 5.788 -10.410 -6.529 1.00 74.42 C ATOM 419 O LEU A 664 5.879 -11.504 -7.086 1.00 53.20 O ATOM 420 CB LEU A 664 4.401 -8.537 -7.434 1.00 4.31 C ATOM 421 CG LEU A 664 3.055 -7.823 -7.575 1.00 33.42 C ATOM 422 CD1 LEU A 664 3.047 -6.938 -8.811 1.00 71.02 C ATOM 423 CD2 LEU A 664 1.919 -8.833 -7.631 1.00 62.40 C ATOM 0 H LEU A 664 4.066 -8.189 -5.019 1.00 62.13 H new ATOM 0 HA LEU A 664 3.655 -10.404 -6.670 1.00 34.34 H new ATOM 0 HB2 LEU A 664 5.151 -7.801 -7.144 1.00 4.31 H new ATOM 0 HB3 LEU A 664 4.691 -8.920 -8.413 1.00 4.31 H new ATOM 0 HG LEU A 664 2.908 -7.190 -6.700 1.00 33.42 H new ATOM 0 HD11 LEU A 664 2.082 -6.439 -8.895 1.00 71.02 H new ATOM 0 HD12 LEU A 664 3.836 -6.191 -8.729 1.00 71.02 H new ATOM 0 HD13 LEU A 664 3.217 -7.549 -9.697 1.00 71.02 H new ATOM 0 HD21 LEU A 664 0.969 -8.307 -7.731 1.00 62.40 H new ATOM 0 HD22 LEU A 664 2.061 -9.493 -8.487 1.00 62.40 H new ATOM 0 HD23 LEU A 664 1.912 -9.424 -6.715 1.00 62.40 H new ATOM 435 N TYR A 665 6.827 -9.789 -5.981 1.00 50.34 N ATOM 436 CA TYR A 665 8.165 -10.370 -6.005 1.00 10.32 C ATOM 437 C TYR A 665 8.189 -11.711 -5.279 1.00 44.05 C ATOM 438 O TYR A 665 8.701 -12.702 -5.802 1.00 13.23 O ATOM 439 CB TYR A 665 9.170 -9.412 -5.364 1.00 50.15 C ATOM 440 CG TYR A 665 10.473 -10.073 -4.976 1.00 40.12 C ATOM 441 CD1 TYR A 665 10.636 -10.649 -3.721 1.00 22.12 C ATOM 442 CD2 TYR A 665 11.542 -10.123 -5.863 1.00 13.33 C ATOM 443 CE1 TYR A 665 11.825 -11.254 -3.361 1.00 61.40 C ATOM 444 CE2 TYR A 665 12.734 -10.727 -5.512 1.00 23.14 C ATOM 445 CZ TYR A 665 12.870 -11.290 -4.261 1.00 72.25 C ATOM 446 OH TYR A 665 14.056 -11.892 -3.908 1.00 33.51 O ATOM 0 H TYR A 665 6.769 -8.884 -5.515 1.00 50.34 H new ATOM 0 HA TYR A 665 8.444 -10.536 -7.046 1.00 10.32 H new ATOM 0 HB2 TYR A 665 9.378 -8.598 -6.059 1.00 50.15 H new ATOM 0 HB3 TYR A 665 8.720 -8.967 -4.477 1.00 50.15 H new ATOM 0 HD1 TYR A 665 9.819 -10.623 -3.015 1.00 22.12 H new ATOM 0 HD2 TYR A 665 11.439 -9.682 -6.844 1.00 13.33 H new ATOM 0 HE1 TYR A 665 11.936 -11.696 -2.382 1.00 61.40 H new ATOM 0 HE2 TYR A 665 13.554 -10.758 -6.214 1.00 23.14 H new ATOM 0 HH TYR A 665 14.688 -11.833 -4.655 1.00 33.51 H new ATOM 456 N TRP A 666 7.633 -11.735 -4.074 1.00 55.11 N ATOM 457 CA TRP A 666 7.590 -12.955 -3.275 1.00 45.22 C ATOM 458 C TRP A 666 6.898 -14.080 -4.038 1.00 61.24 C ATOM 459 O TRP A 666 7.439 -15.178 -4.167 1.00 64.42 O ATOM 460 CB TRP A 666 6.867 -12.698 -1.953 1.00 11.51 C ATOM 461 CG TRP A 666 7.434 -13.476 -0.804 1.00 21.42 C ATOM 462 CD1 TRP A 666 8.459 -13.097 0.015 1.00 23.12 C ATOM 463 CD2 TRP A 666 7.011 -14.766 -0.350 1.00 3.14 C ATOM 464 NE1 TRP A 666 8.698 -14.074 0.952 1.00 1.14 N ATOM 465 CE2 TRP A 666 7.822 -15.107 0.749 1.00 11.31 C ATOM 466 CE3 TRP A 666 6.023 -15.665 -0.764 1.00 74.13 C ATOM 467 CZ2 TRP A 666 7.676 -16.309 1.437 1.00 50.23 C ATOM 468 CZ3 TRP A 666 5.880 -16.857 -0.081 1.00 34.12 C ATOM 469 CH2 TRP A 666 6.702 -17.170 1.010 1.00 55.43 C ATOM 0 H TRP A 666 7.205 -10.924 -3.628 1.00 55.11 H new ATOM 0 HA TRP A 666 8.615 -13.260 -3.066 1.00 45.22 H new ATOM 0 HB2 TRP A 666 6.916 -11.634 -1.721 1.00 11.51 H new ATOM 0 HB3 TRP A 666 5.813 -12.951 -2.069 1.00 11.51 H new ATOM 0 HD1 TRP A 666 9.002 -12.167 -0.062 1.00 23.12 H new ATOM 0 HE1 TRP A 666 9.412 -14.036 1.680 1.00 1.14 H new ATOM 0 HE3 TRP A 666 5.384 -15.432 -1.602 1.00 74.13 H new ATOM 0 HZ2 TRP A 666 8.309 -16.553 2.277 1.00 50.23 H new ATOM 0 HZ3 TRP A 666 5.122 -17.560 -0.393 1.00 34.12 H new ATOM 0 HH2 TRP A 666 6.564 -18.110 1.524 1.00 55.43 H new ATOM 710 N THR B 640 -7.631 25.670 1.382 1.00 72.42 N ATOM 711 CA THR B 640 -7.772 25.307 -0.023 1.00 54.23 C ATOM 712 C THR B 640 -6.855 24.144 -0.384 1.00 63.23 C ATOM 713 O THR B 640 -7.295 23.151 -0.967 1.00 13.04 O ATOM 714 CB THR B 640 -7.459 26.499 -0.945 1.00 31.51 C ATOM 715 OG1 THR B 640 -8.326 27.598 -0.637 1.00 60.40 O ATOM 716 CG2 THR B 640 -7.624 26.111 -2.407 1.00 10.42 C ATOM 0 HA THR B 640 -8.810 25.007 -0.170 1.00 54.23 H new ATOM 0 HB THR B 640 -6.423 26.796 -0.779 1.00 31.51 H new ATOM 0 HG1 THR B 640 -8.584 27.557 0.308 1.00 60.40 H new ATOM 0 HG21 THR B 640 -7.397 26.970 -3.039 1.00 10.42 H new ATOM 0 HG22 THR B 640 -6.942 25.295 -2.646 1.00 10.42 H new ATOM 0 HG23 THR B 640 -8.651 25.790 -2.585 1.00 10.42 H new ATOM 724 N HIS B 641 -5.579 24.273 -0.037 1.00 1.10 N ATOM 725 CA HIS B 641 -4.599 23.230 -0.325 1.00 23.33 C ATOM 726 C HIS B 641 -4.935 21.947 0.428 1.00 63.01 C ATOM 727 O HIS B 641 -4.370 20.887 0.151 1.00 10.22 O ATOM 728 CB HIS B 641 -3.195 23.704 0.051 1.00 64.41 C ATOM 729 CG HIS B 641 -2.942 23.718 1.527 1.00 1.33 C ATOM 730 ND1 HIS B 641 -2.638 22.585 2.249 1.00 73.45 N ATOM 731 CD2 HIS B 641 -2.950 24.739 2.416 1.00 70.15 C ATOM 732 CE1 HIS B 641 -2.469 22.906 3.520 1.00 3.14 C ATOM 733 NE2 HIS B 641 -2.653 24.208 3.647 1.00 60.13 N ATOM 0 H HIS B 641 -5.199 25.088 0.444 1.00 1.10 H new ATOM 0 HA HIS B 641 -4.630 23.021 -1.394 1.00 23.33 H new ATOM 0 HB2 HIS B 641 -2.461 23.056 -0.429 1.00 64.41 H new ATOM 0 HB3 HIS B 641 -3.041 24.708 -0.345 1.00 64.41 H new ATOM 0 HD2 HIS B 641 -3.152 25.777 2.198 1.00 70.15 H new ATOM 0 HE1 HIS B 641 -2.223 22.221 4.318 1.00 3.14 H new ATOM 0 HE2 HIS B 641 -2.585 24.734 4.518 1.00 60.13 H new ATOM 741 N LEU B 642 -5.856 22.048 1.379 1.00 35.14 N ATOM 742 CA LEU B 642 -6.266 20.895 2.173 1.00 2.32 C ATOM 743 C LEU B 642 -7.077 19.915 1.331 1.00 60.23 C ATOM 744 O LEU B 642 -7.022 18.703 1.544 1.00 10.00 O ATOM 745 CB LEU B 642 -7.089 21.349 3.380 1.00 11.42 C ATOM 746 CG LEU B 642 -6.291 21.805 4.603 1.00 5.34 C ATOM 747 CD1 LEU B 642 -7.106 22.782 5.438 1.00 45.45 C ATOM 748 CD2 LEU B 642 -5.868 20.609 5.441 1.00 63.25 C ATOM 0 H LEU B 642 -6.333 22.917 1.619 1.00 35.14 H new ATOM 0 HA LEU B 642 -5.367 20.388 2.523 1.00 2.32 H new ATOM 0 HB2 LEU B 642 -7.735 22.169 3.066 1.00 11.42 H new ATOM 0 HB3 LEU B 642 -7.739 20.528 3.681 1.00 11.42 H new ATOM 0 HG LEU B 642 -5.393 22.316 4.256 1.00 5.34 H new ATOM 0 HD11 LEU B 642 -6.523 23.096 6.304 1.00 45.45 H new ATOM 0 HD12 LEU B 642 -7.358 23.654 4.835 1.00 45.45 H new ATOM 0 HD13 LEU B 642 -8.022 22.297 5.774 1.00 45.45 H new ATOM 0 HD21 LEU B 642 -5.302 20.953 6.306 1.00 63.25 H new ATOM 0 HD22 LEU B 642 -6.753 20.069 5.778 1.00 63.25 H new ATOM 0 HD23 LEU B 642 -5.246 19.946 4.840 1.00 63.25 H new ATOM 760 N THR B 643 -7.827 20.447 0.370 1.00 34.31 N ATOM 761 CA THR B 643 -8.647 19.620 -0.505 1.00 52.43 C ATOM 762 C THR B 643 -7.791 18.628 -1.284 1.00 52.31 C ATOM 763 O THR B 643 -8.016 17.419 -1.223 1.00 54.12 O ATOM 764 CB THR B 643 -9.451 20.479 -1.499 1.00 71.34 C ATOM 765 OG1 THR B 643 -9.907 21.674 -0.857 1.00 54.42 O ATOM 766 CG2 THR B 643 -10.640 19.704 -2.046 1.00 22.55 C ATOM 0 H THR B 643 -7.883 21.447 0.179 1.00 34.31 H new ATOM 0 HA THR B 643 -9.340 19.074 0.135 1.00 52.43 H new ATOM 0 HB THR B 643 -8.796 20.742 -2.330 1.00 71.34 H new ATOM 0 HG1 THR B 643 -9.207 22.359 -0.905 1.00 54.42 H new ATOM 0 HG21 THR B 643 -11.192 20.331 -2.746 1.00 22.55 H new ATOM 0 HG22 THR B 643 -10.286 18.811 -2.561 1.00 22.55 H new ATOM 0 HG23 THR B 643 -11.295 19.414 -1.224 1.00 22.55 H new ATOM 774 N MET B 644 -6.810 19.146 -2.016 1.00 14.31 N ATOM 775 CA MET B 644 -5.920 18.302 -2.806 1.00 32.44 C ATOM 776 C MET B 644 -5.125 17.360 -1.908 1.00 4.20 C ATOM 777 O MET B 644 -5.057 16.158 -2.161 1.00 33.41 O ATOM 778 CB MET B 644 -4.964 19.167 -3.631 1.00 51.21 C ATOM 779 CG MET B 644 -5.645 19.910 -4.769 1.00 72.11 C ATOM 780 SD MET B 644 -4.468 20.651 -5.917 1.00 2.42 S ATOM 781 CE MET B 644 -4.050 22.159 -5.047 1.00 13.45 C ATOM 0 H MET B 644 -6.611 20.144 -2.079 1.00 14.31 H new ATOM 0 HA MET B 644 -6.531 17.702 -3.480 1.00 32.44 H new ATOM 0 HB2 MET B 644 -4.482 19.890 -2.973 1.00 51.21 H new ATOM 0 HB3 MET B 644 -4.177 18.534 -4.041 1.00 51.21 H new ATOM 0 HG2 MET B 644 -6.292 19.221 -5.312 1.00 72.11 H new ATOM 0 HG3 MET B 644 -6.285 20.690 -4.357 1.00 72.11 H new ATOM 0 HE1 MET B 644 -3.328 22.729 -5.632 1.00 13.45 H new ATOM 0 HE2 MET B 644 -4.950 22.756 -4.900 1.00 13.45 H new ATOM 0 HE3 MET B 644 -3.617 21.912 -4.078 1.00 13.45 H new ATOM 791 N ALA B 645 -4.527 17.914 -0.859 1.00 35.32 N ATOM 792 CA ALA B 645 -3.739 17.122 0.077 1.00 60.15 C ATOM 793 C ALA B 645 -4.576 16.008 0.695 1.00 53.53 C ATOM 794 O ALA B 645 -4.111 14.877 0.844 1.00 13.34 O ATOM 795 CB ALA B 645 -3.157 18.013 1.164 1.00 13.31 C ATOM 0 H ALA B 645 -4.573 18.908 -0.636 1.00 35.32 H new ATOM 0 HA ALA B 645 -2.921 16.661 -0.476 1.00 60.15 H new ATOM 0 HB1 ALA B 645 -2.571 17.408 1.856 1.00 13.31 H new ATOM 0 HB2 ALA B 645 -2.516 18.769 0.710 1.00 13.31 H new ATOM 0 HB3 ALA B 645 -3.967 18.502 1.706 1.00 13.31 H new ATOM 801 N LEU B 646 -5.813 16.334 1.054 1.00 40.00 N ATOM 802 CA LEU B 646 -6.716 15.360 1.657 1.00 13.44 C ATOM 803 C LEU B 646 -6.976 14.197 0.706 1.00 2.41 C ATOM 804 O LEU B 646 -6.974 13.034 1.114 1.00 71.10 O ATOM 805 CB LEU B 646 -8.039 16.029 2.036 1.00 0.54 C ATOM 806 CG LEU B 646 -8.080 16.706 3.407 1.00 45.44 C ATOM 807 CD1 LEU B 646 -9.075 17.857 3.404 1.00 51.42 C ATOM 808 CD2 LEU B 646 -8.432 15.697 4.490 1.00 44.21 C ATOM 0 H LEU B 646 -6.213 17.265 0.938 1.00 40.00 H new ATOM 0 HA LEU B 646 -6.241 14.970 2.557 1.00 13.44 H new ATOM 0 HB2 LEU B 646 -8.276 16.775 1.277 1.00 0.54 H new ATOM 0 HB3 LEU B 646 -8.827 15.277 2.001 1.00 0.54 H new ATOM 0 HG LEU B 646 -7.090 17.109 3.622 1.00 45.44 H new ATOM 0 HD11 LEU B 646 -9.091 18.327 4.387 1.00 51.42 H new ATOM 0 HD12 LEU B 646 -8.779 18.592 2.655 1.00 51.42 H new ATOM 0 HD13 LEU B 646 -10.069 17.478 3.167 1.00 51.42 H new ATOM 0 HD21 LEU B 646 -8.457 16.196 5.459 1.00 44.21 H new ATOM 0 HD22 LEU B 646 -9.410 15.264 4.280 1.00 44.21 H new ATOM 0 HD23 LEU B 646 -7.682 14.906 4.508 1.00 44.21 H new ATOM 820 N THR B 647 -7.200 14.516 -0.565 1.00 23.22 N ATOM 821 CA THR B 647 -7.460 13.497 -1.575 1.00 2.22 C ATOM 822 C THR B 647 -6.284 12.535 -1.700 1.00 0.22 C ATOM 823 O THR B 647 -6.470 11.319 -1.766 1.00 33.42 O ATOM 824 CB THR B 647 -7.741 14.130 -2.951 1.00 72.22 C ATOM 825 OG1 THR B 647 -8.840 15.042 -2.856 1.00 23.31 O ATOM 826 CG2 THR B 647 -8.051 13.058 -3.985 1.00 22.41 C ATOM 0 H THR B 647 -7.207 15.472 -0.920 1.00 23.22 H new ATOM 0 HA THR B 647 -8.343 12.946 -1.250 1.00 2.22 H new ATOM 0 HB THR B 647 -6.849 14.671 -3.267 1.00 72.22 H new ATOM 0 HG1 THR B 647 -8.575 15.819 -2.321 1.00 23.31 H new ATOM 0 HG21 THR B 647 -8.246 13.528 -4.949 1.00 22.41 H new ATOM 0 HG22 THR B 647 -7.200 12.383 -4.076 1.00 22.41 H new ATOM 0 HG23 THR B 647 -8.929 12.494 -3.672 1.00 22.41 H new ATOM 834 N VAL B 648 -5.075 13.085 -1.733 1.00 33.13 N ATOM 835 CA VAL B 648 -3.870 12.275 -1.849 1.00 73.51 C ATOM 836 C VAL B 648 -3.749 11.299 -0.684 1.00 60.22 C ATOM 837 O VAL B 648 -3.541 10.101 -0.883 1.00 2.33 O ATOM 838 CB VAL B 648 -2.606 13.153 -1.901 1.00 32.51 C ATOM 839 CG1 VAL B 648 -1.354 12.289 -1.908 1.00 30.01 C ATOM 840 CG2 VAL B 648 -2.641 14.065 -3.118 1.00 34.42 C ATOM 0 H VAL B 648 -4.904 14.089 -1.681 1.00 33.13 H new ATOM 0 HA VAL B 648 -3.954 11.716 -2.781 1.00 73.51 H new ATOM 0 HB VAL B 648 -2.582 13.777 -1.008 1.00 32.51 H new ATOM 0 HG11 VAL B 648 -0.471 12.928 -1.945 1.00 30.01 H new ATOM 0 HG12 VAL B 648 -1.325 11.683 -1.003 1.00 30.01 H new ATOM 0 HG13 VAL B 648 -1.367 11.637 -2.781 1.00 30.01 H new ATOM 0 HG21 VAL B 648 -1.740 14.678 -3.139 1.00 34.42 H new ATOM 0 HG22 VAL B 648 -2.690 13.461 -4.024 1.00 34.42 H new ATOM 0 HG23 VAL B 648 -3.518 14.710 -3.064 1.00 34.42 H new ATOM 850 N ILE B 649 -3.881 11.819 0.532 1.00 40.15 N ATOM 851 CA ILE B 649 -3.789 10.992 1.730 1.00 63.12 C ATOM 852 C ILE B 649 -4.844 9.891 1.721 1.00 3.34 C ATOM 853 O ILE B 649 -4.534 8.719 1.928 1.00 3.01 O ATOM 854 CB ILE B 649 -3.953 11.835 3.009 1.00 65.54 C ATOM 855 CG1 ILE B 649 -2.852 12.895 3.091 1.00 54.23 C ATOM 856 CG2 ILE B 649 -3.927 10.939 4.239 1.00 22.35 C ATOM 857 CD1 ILE B 649 -2.974 13.799 4.298 1.00 61.50 C ATOM 0 H ILE B 649 -4.052 12.808 0.714 1.00 40.15 H new ATOM 0 HA ILE B 649 -2.797 10.540 1.727 1.00 63.12 H new ATOM 0 HB ILE B 649 -4.917 12.342 2.973 1.00 65.54 H new ATOM 0 HG12 ILE B 649 -1.882 12.399 3.115 1.00 54.23 H new ATOM 0 HG13 ILE B 649 -2.876 13.504 2.187 1.00 54.23 H new ATOM 0 HG21 ILE B 649 -4.044 11.548 5.135 1.00 22.35 H new ATOM 0 HG22 ILE B 649 -4.742 10.218 4.181 1.00 22.35 H new ATOM 0 HG23 ILE B 649 -2.976 10.408 4.282 1.00 22.35 H new ATOM 0 HD11 ILE B 649 -2.161 14.525 4.292 1.00 61.50 H new ATOM 0 HD12 ILE B 649 -3.929 14.323 4.265 1.00 61.50 H new ATOM 0 HD13 ILE B 649 -2.919 13.201 5.208 1.00 61.50 H new ATOM 869 N ALA B 650 -6.092 10.279 1.478 1.00 63.05 N ATOM 870 CA ALA B 650 -7.194 9.324 1.437 1.00 74.33 C ATOM 871 C ALA B 650 -6.979 8.284 0.344 1.00 62.53 C ATOM 872 O ALA B 650 -7.207 7.093 0.552 1.00 3.32 O ATOM 873 CB ALA B 650 -8.514 10.050 1.226 1.00 70.01 C ATOM 0 H ALA B 650 -6.365 11.247 1.307 1.00 63.05 H new ATOM 0 HA ALA B 650 -7.227 8.804 2.394 1.00 74.33 H new ATOM 0 HB1 ALA B 650 -9.327 9.325 1.197 1.00 70.01 H new ATOM 0 HB2 ALA B 650 -8.680 10.749 2.046 1.00 70.01 H new ATOM 0 HB3 ALA B 650 -8.482 10.597 0.284 1.00 70.01 H new ATOM 879 N GLY B 651 -6.538 8.742 -0.825 1.00 3.42 N ATOM 880 CA GLY B 651 -6.302 7.837 -1.935 1.00 73.23 C ATOM 881 C GLY B 651 -5.356 6.709 -1.572 1.00 34.14 C ATOM 882 O GLY B 651 -5.664 5.536 -1.788 1.00 51.00 O ATOM 0 H GLY B 651 -6.340 9.723 -1.022 1.00 3.42 H new ATOM 0 HA2 GLY B 651 -7.252 7.418 -2.266 1.00 73.23 H new ATOM 0 HA3 GLY B 651 -5.890 8.397 -2.775 1.00 73.23 H new ATOM 886 N LEU B 652 -4.201 7.063 -1.018 1.00 45.22 N ATOM 887 CA LEU B 652 -3.205 6.070 -0.626 1.00 3.15 C ATOM 888 C LEU B 652 -3.780 5.100 0.401 1.00 35.35 C ATOM 889 O LEU B 652 -3.688 3.883 0.240 1.00 64.01 O ATOM 890 CB LEU B 652 -1.967 6.762 -0.055 1.00 72.43 C ATOM 891 CG LEU B 652 -1.230 7.709 -1.001 1.00 63.21 C ATOM 892 CD1 LEU B 652 -0.131 8.456 -0.261 1.00 23.13 C ATOM 893 CD2 LEU B 652 -0.652 6.942 -2.182 1.00 34.15 C ATOM 0 H LEU B 652 -3.931 8.029 -0.830 1.00 45.22 H new ATOM 0 HA LEU B 652 -2.921 5.504 -1.513 1.00 3.15 H new ATOM 0 HB2 LEU B 652 -2.266 7.324 0.830 1.00 72.43 H new ATOM 0 HB3 LEU B 652 -1.267 5.995 0.276 1.00 72.43 H new ATOM 0 HG LEU B 652 -1.945 8.438 -1.381 1.00 63.21 H new ATOM 0 HD11 LEU B 652 0.382 9.125 -0.951 1.00 23.13 H new ATOM 0 HD12 LEU B 652 -0.569 9.038 0.550 1.00 23.13 H new ATOM 0 HD13 LEU B 652 0.582 7.741 0.149 1.00 23.13 H new ATOM 0 HD21 LEU B 652 -0.131 7.633 -2.845 1.00 34.15 H new ATOM 0 HD22 LEU B 652 0.048 6.189 -1.819 1.00 34.15 H new ATOM 0 HD23 LEU B 652 -1.459 6.454 -2.729 1.00 34.15 H new ATOM 905 N VAL B 653 -4.374 5.647 1.457 1.00 1.35 N ATOM 906 CA VAL B 653 -4.967 4.830 2.509 1.00 63.20 C ATOM 907 C VAL B 653 -5.948 3.817 1.931 1.00 64.32 C ATOM 908 O VAL B 653 -5.859 2.621 2.210 1.00 51.24 O ATOM 909 CB VAL B 653 -5.697 5.700 3.550 1.00 53.44 C ATOM 910 CG1 VAL B 653 -6.529 4.830 4.482 1.00 23.14 C ATOM 911 CG2 VAL B 653 -4.701 6.538 4.337 1.00 13.40 C ATOM 0 H VAL B 653 -4.457 6.653 1.607 1.00 1.35 H new ATOM 0 HA VAL B 653 -4.149 4.300 2.998 1.00 63.20 H new ATOM 0 HB VAL B 653 -6.371 6.377 3.025 1.00 53.44 H new ATOM 0 HG11 VAL B 653 -7.038 5.461 5.211 1.00 23.14 H new ATOM 0 HG12 VAL B 653 -7.268 4.278 3.901 1.00 23.14 H new ATOM 0 HG13 VAL B 653 -5.878 4.128 5.002 1.00 23.14 H new ATOM 0 HG21 VAL B 653 -5.234 7.146 5.068 1.00 13.40 H new ATOM 0 HG22 VAL B 653 -4.001 5.881 4.853 1.00 13.40 H new ATOM 0 HG23 VAL B 653 -4.153 7.188 3.655 1.00 13.40 H new ATOM 921 N VAL B 654 -6.885 4.302 1.123 1.00 24.41 N ATOM 922 CA VAL B 654 -7.883 3.439 0.502 1.00 35.43 C ATOM 923 C VAL B 654 -7.222 2.314 -0.287 1.00 12.25 C ATOM 924 O VAL B 654 -7.721 1.189 -0.319 1.00 1.43 O ATOM 925 CB VAL B 654 -8.808 4.235 -0.436 1.00 1.04 C ATOM 926 CG1 VAL B 654 -9.821 3.312 -1.098 1.00 32.50 C ATOM 927 CG2 VAL B 654 -9.509 5.349 0.326 1.00 23.41 C ATOM 0 H VAL B 654 -6.974 5.289 0.883 1.00 24.41 H new ATOM 0 HA VAL B 654 -8.478 3.012 1.309 1.00 35.43 H new ATOM 0 HB VAL B 654 -8.199 4.688 -1.218 1.00 1.04 H new ATOM 0 HG11 VAL B 654 -10.466 3.893 -1.757 1.00 32.50 H new ATOM 0 HG12 VAL B 654 -9.297 2.553 -1.679 1.00 32.50 H new ATOM 0 HG13 VAL B 654 -10.427 2.828 -0.332 1.00 32.50 H new ATOM 0 HG21 VAL B 654 -10.159 5.901 -0.353 1.00 23.41 H new ATOM 0 HG22 VAL B 654 -10.106 4.920 1.131 1.00 23.41 H new ATOM 0 HG23 VAL B 654 -8.765 6.026 0.747 1.00 23.41 H new ATOM 937 N ILE B 655 -6.097 2.626 -0.922 1.00 14.22 N ATOM 938 CA ILE B 655 -5.368 1.641 -1.710 1.00 75.22 C ATOM 939 C ILE B 655 -4.776 0.553 -0.819 1.00 64.55 C ATOM 940 O ILE B 655 -4.989 -0.637 -1.050 1.00 51.03 O ATOM 941 CB ILE B 655 -4.235 2.296 -2.522 1.00 54.41 C ATOM 942 CG1 ILE B 655 -4.814 3.253 -3.565 1.00 22.31 C ATOM 943 CG2 ILE B 655 -3.377 1.232 -3.189 1.00 62.34 C ATOM 944 CD1 ILE B 655 -3.862 4.360 -3.965 1.00 13.41 C ATOM 0 H ILE B 655 -5.671 3.553 -0.906 1.00 14.22 H new ATOM 0 HA ILE B 655 -6.086 1.194 -2.398 1.00 75.22 H new ATOM 0 HB ILE B 655 -3.604 2.868 -1.842 1.00 54.41 H new ATOM 0 HG12 ILE B 655 -5.091 2.685 -4.453 1.00 22.31 H new ATOM 0 HG13 ILE B 655 -5.729 3.696 -3.171 1.00 22.31 H new ATOM 0 HG21 ILE B 655 -2.581 1.711 -3.759 1.00 62.34 H new ATOM 0 HG22 ILE B 655 -2.940 0.587 -2.427 1.00 62.34 H new ATOM 0 HG23 ILE B 655 -3.994 0.635 -3.860 1.00 62.34 H new ATOM 0 HD11 ILE B 655 -4.339 5.000 -4.707 1.00 13.41 H new ATOM 0 HD12 ILE B 655 -3.604 4.953 -3.087 1.00 13.41 H new ATOM 0 HD13 ILE B 655 -2.957 3.926 -4.389 1.00 13.41 H new ATOM 956 N PHE B 656 -4.033 0.970 0.201 1.00 22.24 N ATOM 957 CA PHE B 656 -3.411 0.032 1.128 1.00 21.43 C ATOM 958 C PHE B 656 -4.463 -0.843 1.803 1.00 72.35 C ATOM 959 O PHE B 656 -4.255 -2.040 1.999 1.00 53.31 O ATOM 960 CB PHE B 656 -2.603 0.788 2.185 1.00 53.34 C ATOM 961 CG PHE B 656 -2.187 -0.069 3.346 1.00 60.43 C ATOM 962 CD1 PHE B 656 -1.751 -1.369 3.143 1.00 41.33 C ATOM 963 CD2 PHE B 656 -2.229 0.425 4.640 1.00 22.01 C ATOM 964 CE1 PHE B 656 -1.367 -2.160 4.209 1.00 13.51 C ATOM 965 CE2 PHE B 656 -1.846 -0.361 5.710 1.00 54.51 C ATOM 966 CZ PHE B 656 -1.413 -1.656 5.495 1.00 3.54 C ATOM 0 H PHE B 656 -3.847 1.952 0.406 1.00 22.24 H new ATOM 0 HA PHE B 656 -2.739 -0.612 0.560 1.00 21.43 H new ATOM 0 HB2 PHE B 656 -1.713 1.210 1.718 1.00 53.34 H new ATOM 0 HB3 PHE B 656 -3.196 1.624 2.555 1.00 53.34 H new ATOM 0 HD1 PHE B 656 -1.711 -1.768 2.140 1.00 41.33 H new ATOM 0 HD2 PHE B 656 -2.565 1.436 4.814 1.00 22.01 H new ATOM 0 HE1 PHE B 656 -1.031 -3.172 4.037 1.00 13.51 H new ATOM 0 HE2 PHE B 656 -1.885 0.036 6.714 1.00 54.51 H new ATOM 0 HZ PHE B 656 -1.112 -2.272 6.329 1.00 3.54 H new ATOM 976 N MET B 657 -5.590 -0.236 2.156 1.00 71.20 N ATOM 977 CA MET B 657 -6.675 -0.959 2.810 1.00 41.34 C ATOM 978 C MET B 657 -7.382 -1.885 1.824 1.00 34.43 C ATOM 979 O MET B 657 -7.503 -3.086 2.064 1.00 5.01 O ATOM 980 CB MET B 657 -7.679 0.022 3.416 1.00 5.54 C ATOM 981 CG MET B 657 -7.117 0.828 4.576 1.00 22.31 C ATOM 982 SD MET B 657 -8.391 1.355 5.737 1.00 5.44 S ATOM 983 CE MET B 657 -9.142 2.704 4.827 1.00 61.05 C ATOM 0 H MET B 657 -5.777 0.755 2.001 1.00 71.20 H new ATOM 0 HA MET B 657 -6.245 -1.565 3.608 1.00 41.34 H new ATOM 0 HB2 MET B 657 -8.019 0.707 2.639 1.00 5.54 H new ATOM 0 HB3 MET B 657 -8.554 -0.531 3.759 1.00 5.54 H new ATOM 0 HG2 MET B 657 -6.375 0.229 5.104 1.00 22.31 H new ATOM 0 HG3 MET B 657 -6.600 1.705 4.187 1.00 22.31 H new ATOM 0 HE1 MET B 657 -8.926 3.647 5.330 1.00 61.05 H new ATOM 0 HE2 MET B 657 -8.737 2.731 3.816 1.00 61.05 H new ATOM 0 HE3 MET B 657 -10.221 2.556 4.782 1.00 61.05 H new ATOM 993 N MET B 658 -7.846 -1.318 0.715 1.00 34.04 N ATOM 994 CA MET B 658 -8.540 -2.093 -0.306 1.00 24.03 C ATOM 995 C MET B 658 -7.660 -3.229 -0.818 1.00 22.14 C ATOM 996 O MET B 658 -8.069 -4.391 -0.825 1.00 31.03 O ATOM 997 CB MET B 658 -8.955 -1.189 -1.469 1.00 71.32 C ATOM 998 CG MET B 658 -10.174 -0.332 -1.167 1.00 64.53 C ATOM 999 SD MET B 658 -10.938 0.335 -2.658 1.00 42.31 S ATOM 1000 CE MET B 658 -9.493 0.863 -3.574 1.00 32.31 C ATOM 0 H MET B 658 -7.754 -0.325 0.501 1.00 34.04 H new ATOM 0 HA MET B 658 -9.433 -2.525 0.145 1.00 24.03 H new ATOM 0 HB2 MET B 658 -8.120 -0.539 -1.729 1.00 71.32 H new ATOM 0 HB3 MET B 658 -9.163 -1.807 -2.343 1.00 71.32 H new ATOM 0 HG2 MET B 658 -10.907 -0.928 -0.623 1.00 64.53 H new ATOM 0 HG3 MET B 658 -9.883 0.490 -0.513 1.00 64.53 H new ATOM 0 HE1 MET B 658 -9.742 1.739 -4.173 1.00 32.31 H new ATOM 0 HE2 MET B 658 -8.693 1.115 -2.878 1.00 32.31 H new ATOM 0 HE3 MET B 658 -9.163 0.057 -4.230 1.00 32.31 H new ATOM 1010 N LEU B 659 -6.450 -2.886 -1.248 1.00 12.22 N ATOM 1011 CA LEU B 659 -5.512 -3.877 -1.762 1.00 12.21 C ATOM 1012 C LEU B 659 -5.295 -4.998 -0.750 1.00 22.20 C ATOM 1013 O LEU B 659 -5.381 -6.178 -1.088 1.00 41.33 O ATOM 1014 CB LEU B 659 -4.175 -3.216 -2.101 1.00 31.44 C ATOM 1015 CG LEU B 659 -4.167 -2.316 -3.338 1.00 73.33 C ATOM 1016 CD1 LEU B 659 -2.752 -1.849 -3.648 1.00 5.35 C ATOM 1017 CD2 LEU B 659 -4.763 -3.046 -4.532 1.00 1.22 C ATOM 0 H LEU B 659 -6.096 -1.929 -1.251 1.00 12.22 H new ATOM 0 HA LEU B 659 -5.938 -4.307 -2.668 1.00 12.21 H new ATOM 0 HB2 LEU B 659 -3.857 -2.624 -1.243 1.00 31.44 H new ATOM 0 HB3 LEU B 659 -3.430 -3.999 -2.241 1.00 31.44 H new ATOM 0 HG LEU B 659 -4.780 -1.439 -3.131 1.00 73.33 H new ATOM 0 HD11 LEU B 659 -2.765 -1.210 -4.531 1.00 5.35 H new ATOM 0 HD12 LEU B 659 -2.360 -1.288 -2.800 1.00 5.35 H new ATOM 0 HD13 LEU B 659 -2.116 -2.714 -3.836 1.00 5.35 H new ATOM 0 HD21 LEU B 659 -4.749 -2.391 -5.403 1.00 1.22 H new ATOM 0 HD22 LEU B 659 -4.176 -3.940 -4.741 1.00 1.22 H new ATOM 0 HD23 LEU B 659 -5.791 -3.331 -4.308 1.00 1.22 H new ATOM 1029 N GLY B 660 -5.014 -4.620 0.493 1.00 53.35 N ATOM 1030 CA GLY B 660 -4.792 -5.605 1.535 1.00 35.12 C ATOM 1031 C GLY B 660 -6.001 -6.489 1.765 1.00 74.14 C ATOM 1032 O GLY B 660 -5.894 -7.716 1.753 1.00 21.12 O ATOM 0 H GLY B 660 -4.936 -3.649 0.797 1.00 53.35 H new ATOM 0 HA2 GLY B 660 -3.937 -6.226 1.267 1.00 35.12 H new ATOM 0 HA3 GLY B 660 -4.537 -5.095 2.464 1.00 35.12 H new ATOM 1036 N GLY B 661 -7.156 -5.867 1.977 1.00 22.05 N ATOM 1037 CA GLY B 661 -8.375 -6.621 2.210 1.00 61.34 C ATOM 1038 C GLY B 661 -8.813 -7.405 0.989 1.00 62.13 C ATOM 1039 O GLY B 661 -9.410 -8.476 1.110 1.00 31.33 O ATOM 0 H GLY B 661 -7.270 -4.854 1.992 1.00 22.05 H new ATOM 0 HA2 GLY B 661 -8.221 -7.307 3.043 1.00 61.34 H new ATOM 0 HA3 GLY B 661 -9.171 -5.937 2.504 1.00 61.34 H new ATOM 1043 N THR B 662 -8.518 -6.872 -0.193 1.00 53.05 N ATOM 1044 CA THR B 662 -8.888 -7.527 -1.441 1.00 12.40 C ATOM 1045 C THR B 662 -8.000 -8.737 -1.710 1.00 25.51 C ATOM 1046 O THR B 662 -8.491 -9.833 -1.978 1.00 62.11 O ATOM 1047 CB THR B 662 -8.792 -6.558 -2.634 1.00 4.54 C ATOM 1048 OG1 THR B 662 -9.779 -5.526 -2.507 1.00 73.25 O ATOM 1049 CG2 THR B 662 -8.992 -7.297 -3.949 1.00 34.14 C ATOM 0 H THR B 662 -8.024 -5.988 -0.312 1.00 53.05 H new ATOM 0 HA THR B 662 -9.922 -7.855 -1.332 1.00 12.40 H new ATOM 0 HB THR B 662 -7.797 -6.113 -2.633 1.00 4.54 H new ATOM 0 HG1 THR B 662 -9.459 -4.842 -1.883 1.00 73.25 H new ATOM 0 HG21 THR B 662 -8.920 -6.592 -4.777 1.00 34.14 H new ATOM 0 HG22 THR B 662 -8.224 -8.063 -4.056 1.00 34.14 H new ATOM 0 HG23 THR B 662 -9.976 -7.766 -3.957 1.00 34.14 H new ATOM 1057 N PHE B 663 -6.689 -8.530 -1.640 1.00 73.22 N ATOM 1058 CA PHE B 663 -5.732 -9.604 -1.877 1.00 51.02 C ATOM 1059 C PHE B 663 -5.984 -10.776 -0.933 1.00 43.33 C ATOM 1060 O PHE B 663 -6.174 -11.911 -1.372 1.00 71.21 O ATOM 1061 CB PHE B 663 -4.302 -9.090 -1.699 1.00 15.10 C ATOM 1062 CG PHE B 663 -3.313 -9.731 -2.630 1.00 0.13 C ATOM 1063 CD1 PHE B 663 -3.200 -11.111 -2.699 1.00 30.43 C ATOM 1064 CD2 PHE B 663 -2.498 -8.955 -3.438 1.00 31.34 C ATOM 1065 CE1 PHE B 663 -2.291 -11.702 -3.555 1.00 71.42 C ATOM 1066 CE2 PHE B 663 -1.587 -9.542 -4.297 1.00 30.05 C ATOM 1067 CZ PHE B 663 -1.485 -10.917 -4.356 1.00 33.22 C ATOM 0 H PHE B 663 -6.265 -7.628 -1.421 1.00 73.22 H new ATOM 0 HA PHE B 663 -5.861 -9.952 -2.902 1.00 51.02 H new ATOM 0 HB2 PHE B 663 -4.290 -8.011 -1.856 1.00 15.10 H new ATOM 0 HB3 PHE B 663 -3.987 -9.266 -0.670 1.00 15.10 H new ATOM 0 HD1 PHE B 663 -3.829 -11.730 -2.077 1.00 30.43 H new ATOM 0 HD2 PHE B 663 -2.575 -7.879 -3.397 1.00 31.34 H new ATOM 0 HE1 PHE B 663 -2.211 -12.778 -3.598 1.00 71.42 H new ATOM 0 HE2 PHE B 663 -0.957 -8.926 -4.921 1.00 30.05 H new ATOM 0 HZ PHE B 663 -0.776 -11.378 -5.027 1.00 33.22 H new ATOM 1077 N LEU B 664 -5.985 -10.493 0.365 1.00 63.03 N ATOM 1078 CA LEU B 664 -6.213 -11.524 1.371 1.00 35.01 C ATOM 1079 C LEU B 664 -7.553 -12.217 1.147 1.00 11.24 C ATOM 1080 O LEU B 664 -7.643 -13.444 1.186 1.00 53.24 O ATOM 1081 CB LEU B 664 -6.170 -10.912 2.773 1.00 11.51 C ATOM 1082 CG LEU B 664 -4.830 -10.316 3.205 1.00 42.20 C ATOM 1083 CD1 LEU B 664 -4.821 -10.053 4.703 1.00 42.31 C ATOM 1084 CD2 LEU B 664 -3.685 -11.241 2.817 1.00 3.21 C ATOM 0 H LEU B 664 -5.831 -9.559 0.745 1.00 63.03 H new ATOM 0 HA LEU B 664 -5.421 -12.268 1.280 1.00 35.01 H new ATOM 0 HB2 LEU B 664 -6.928 -10.130 2.830 1.00 11.51 H new ATOM 0 HB3 LEU B 664 -6.451 -11.681 3.492 1.00 11.51 H new ATOM 0 HG LEU B 664 -4.694 -9.366 2.689 1.00 42.20 H new ATOM 0 HD11 LEU B 664 -3.859 -9.629 4.992 1.00 42.31 H new ATOM 0 HD12 LEU B 664 -5.617 -9.352 4.954 1.00 42.31 H new ATOM 0 HD13 LEU B 664 -4.980 -10.989 5.238 1.00 42.31 H new ATOM 0 HD21 LEU B 664 -2.739 -10.801 3.132 1.00 3.21 H new ATOM 0 HD22 LEU B 664 -3.816 -12.207 3.305 1.00 3.21 H new ATOM 0 HD23 LEU B 664 -3.679 -11.379 1.736 1.00 3.21 H new ATOM 1096 N TYR B 665 -8.592 -11.422 0.910 1.00 54.15 N ATOM 1097 CA TYR B 665 -9.927 -11.960 0.680 1.00 3.42 C ATOM 1098 C TYR B 665 -9.944 -12.872 -0.543 1.00 3.11 C ATOM 1099 O TYR B 665 -10.451 -13.992 -0.488 1.00 60.23 O ATOM 1100 CB TYR B 665 -10.933 -10.822 0.495 1.00 30.42 C ATOM 1101 CG TYR B 665 -12.233 -11.260 -0.139 1.00 23.13 C ATOM 1102 CD1 TYR B 665 -12.392 -11.257 -1.519 1.00 61.53 C ATOM 1103 CD2 TYR B 665 -13.305 -11.675 0.642 1.00 71.14 C ATOM 1104 CE1 TYR B 665 -13.578 -11.656 -2.103 1.00 23.32 C ATOM 1105 CE2 TYR B 665 -14.494 -12.077 0.066 1.00 54.22 C ATOM 1106 CZ TYR B 665 -14.627 -12.066 -1.306 1.00 34.41 C ATOM 1107 OH TYR B 665 -15.811 -12.463 -1.883 1.00 42.05 O ATOM 0 H TYR B 665 -8.535 -10.404 0.872 1.00 54.15 H new ATOM 0 HA TYR B 665 -10.209 -12.548 1.553 1.00 3.42 H new ATOM 0 HB2 TYR B 665 -11.145 -10.374 1.466 1.00 30.42 H new ATOM 0 HB3 TYR B 665 -10.481 -10.046 -0.122 1.00 30.42 H new ATOM 0 HD1 TYR B 665 -11.573 -10.937 -2.146 1.00 61.53 H new ATOM 0 HD2 TYR B 665 -13.207 -11.683 1.717 1.00 71.14 H new ATOM 0 HE1 TYR B 665 -13.684 -11.647 -3.178 1.00 23.32 H new ATOM 0 HE2 TYR B 665 -15.316 -12.399 0.688 1.00 54.22 H new ATOM 0 HH TYR B 665 -16.446 -12.722 -1.183 1.00 42.05 H new ATOM 1117 N TRP B 666 -9.386 -12.384 -1.645 1.00 33.11 N ATOM 1118 CA TRP B 666 -9.336 -13.154 -2.881 1.00 61.44 C ATOM 1119 C TRP B 666 -8.630 -14.488 -2.664 1.00 61.43 C ATOM 1120 O TRP B 666 -9.162 -15.545 -3.002 1.00 51.40 O ATOM 1121 CB TRP B 666 -8.621 -12.357 -3.974 1.00 64.21 C ATOM 1122 CG TRP B 666 -9.220 -12.545 -5.335 1.00 50.43 C ATOM 1123 CD1 TRP B 666 -10.245 -11.830 -5.885 1.00 60.14 C ATOM 1124 CD2 TRP B 666 -8.832 -13.513 -6.317 1.00 13.05 C ATOM 1125 NE1 TRP B 666 -10.517 -12.294 -7.149 1.00 41.31 N ATOM 1126 CE2 TRP B 666 -9.664 -13.327 -7.437 1.00 23.04 C ATOM 1127 CE3 TRP B 666 -7.861 -14.517 -6.358 1.00 54.31 C ATOM 1128 CZ2 TRP B 666 -9.554 -14.108 -8.584 1.00 30.23 C ATOM 1129 CZ3 TRP B 666 -7.753 -15.293 -7.496 1.00 20.33 C ATOM 1130 CH2 TRP B 666 -8.595 -15.084 -8.597 1.00 63.31 C ATOM 0 H TRP B 666 -8.962 -11.458 -1.707 1.00 33.11 H new ATOM 0 HA TRP B 666 -10.360 -13.353 -3.197 1.00 61.44 H new ATOM 0 HB2 TRP B 666 -8.646 -11.298 -3.717 1.00 64.21 H new ATOM 0 HB3 TRP B 666 -7.572 -12.653 -4.002 1.00 64.21 H new ATOM 0 HD1 TRP B 666 -10.765 -11.019 -5.398 1.00 60.14 H new ATOM 0 HE1 TRP B 666 -11.237 -11.929 -7.772 1.00 41.31 H new ATOM 0 HE3 TRP B 666 -7.207 -14.683 -5.515 1.00 54.31 H new ATOM 0 HZ2 TRP B 666 -10.202 -13.949 -9.433 1.00 30.23 H new ATOM 0 HZ3 TRP B 666 -7.008 -16.073 -7.538 1.00 20.33 H new ATOM 0 HH2 TRP B 666 -8.485 -15.706 -9.473 1.00 63.31 H new ATOM 1141 N ARG B 667 -7.428 -14.432 -2.098 1.00 20.25 N ATOM 1142 CA ARG B 667 -6.649 -15.635 -1.837 1.00 53.44 C ATOM 1143 C ARG B 667 -7.474 -16.659 -1.062 1.00 3.30 C ATOM 1144 O ARG B 667 -7.600 -17.811 -1.476 1.00 12.21 O ATOM 1145 CB ARG B 667 -5.382 -15.289 -1.053 1.00 23.21 C ATOM 1146 CG ARG B 667 -4.186 -14.976 -1.938 1.00 11.03 C ATOM 1147 CD ARG B 667 -2.943 -14.684 -1.111 1.00 65.20 C ATOM 1148 NE ARG B 667 -2.558 -15.821 -0.281 1.00 53.35 N ATOM 1149 CZ ARG B 667 -1.338 -15.989 0.216 1.00 42.33 C ATOM 1150 NH1 ARG B 667 -0.388 -15.097 -0.034 1.00 52.52 N ATOM 1151 NH2 ARG B 667 -1.064 -17.050 0.964 1.00 44.31 N ATOM 0 H ARG B 667 -6.973 -13.565 -1.812 1.00 20.25 H new ATOM 0 HA ARG B 667 -6.367 -16.070 -2.796 1.00 53.44 H new ATOM 0 HB2 ARG B 667 -5.584 -14.431 -0.412 1.00 23.21 H new ATOM 0 HB3 ARG B 667 -5.131 -16.123 -0.398 1.00 23.21 H new ATOM 0 HG2 ARG B 667 -3.993 -15.818 -2.602 1.00 11.03 H new ATOM 0 HG3 ARG B 667 -4.414 -14.118 -2.570 1.00 11.03 H new ATOM 0 HD2 ARG B 667 -2.119 -14.425 -1.775 1.00 65.20 H new ATOM 0 HD3 ARG B 667 -3.126 -13.817 -0.476 1.00 65.20 H new ATOM 0 HE ARG B 667 -3.265 -16.526 -0.071 1.00 53.35 H new ATOM 0 HH11 ARG B 667 -0.594 -14.280 -0.609 1.00 52.52 H new ATOM 0 HH12 ARG B 667 0.548 -15.228 0.349 1.00 52.52 H new ATOM 0 HH21 ARG B 667 -1.791 -17.739 1.158 1.00 44.31 H new ATOM 0 HH22 ARG B 667 -0.126 -17.177 1.345 1.00 44.31 H new ATOM 1165 N GLY B 668 -8.035 -16.230 0.065 1.00 61.23 N ATOM 1166 CA GLY B 668 -8.840 -17.121 0.880 1.00 63.24 C ATOM 1167 C GLY B 668 -10.066 -17.628 0.146 1.00 62.24 C ATOM 1168 O GLY B 668 -10.408 -18.807 0.236 1.00 51.15 O ATOM 0 H GLY B 668 -7.946 -15.281 0.428 1.00 61.23 H new ATOM 0 HA2 GLY B 668 -8.232 -17.969 1.195 1.00 63.24 H new ATOM 0 HA3 GLY B 668 -9.152 -16.599 1.785 1.00 63.24 H new