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= -1.94 (180deg=-4.07!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 29:sc= 0.068 USER MOD Single : B 641 HIS : no HD1:sc= -0.449 K(o=-0.45,f=-1.4) 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 68:sc= 0.475 USER MOD Single : B 657 MET CE :methyl -114:sc= -0.351 (180deg=-4.2!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.88 (180deg=-3.96!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.14 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 4.989 4.461 0.707 1.00 31.43 N ATOM 261 CA VAL A 654 5.988 3.420 0.919 1.00 31.54 C ATOM 262 C VAL A 654 5.329 2.064 1.138 1.00 72.42 C ATOM 263 O VAL A 654 5.840 1.035 0.694 1.00 24.21 O ATOM 264 CB VAL A 654 6.888 3.743 2.127 1.00 32.24 C ATOM 265 CG1 VAL A 654 7.886 2.620 2.364 1.00 34.43 C ATOM 266 CG2 VAL A 654 7.604 5.069 1.918 1.00 55.23 C ATOM 0 HA VAL A 654 6.602 3.382 0.019 1.00 31.54 H new ATOM 0 HB VAL A 654 6.260 3.831 3.013 1.00 32.24 H new ATOM 0 HG11 VAL A 654 8.513 2.865 3.221 1.00 34.43 H new ATOM 0 HG12 VAL A 654 7.349 1.692 2.561 1.00 34.43 H new ATOM 0 HG13 VAL A 654 8.512 2.497 1.480 1.00 34.43 H new ATOM 0 HG21 VAL A 654 8.235 5.282 2.781 1.00 55.23 H new ATOM 0 HG22 VAL A 654 8.222 5.012 1.022 1.00 55.23 H new ATOM 0 HG23 VAL A 654 6.869 5.865 1.802 1.00 55.23 H new ATOM 276 N ILE A 655 4.192 2.068 1.826 1.00 61.43 N ATOM 277 CA ILE A 655 3.462 0.837 2.101 1.00 30.23 C ATOM 278 C ILE A 655 2.899 0.232 0.820 1.00 42.00 C ATOM 279 O ILE A 655 3.124 -0.942 0.524 1.00 2.35 O ATOM 280 CB ILE A 655 2.309 1.077 3.093 1.00 1.24 C ATOM 281 CG1 ILE A 655 2.858 1.513 4.453 1.00 41.22 C ATOM 282 CG2 ILE A 655 1.462 -0.179 3.235 1.00 75.30 C ATOM 283 CD1 ILE A 655 1.882 2.337 5.263 1.00 21.23 C ATOM 0 H ILE A 655 3.757 2.910 2.203 1.00 61.43 H new ATOM 0 HA ILE A 655 4.174 0.141 2.545 1.00 30.23 H new ATOM 0 HB ILE A 655 1.677 1.876 2.705 1.00 1.24 H new ATOM 0 HG12 ILE A 655 3.135 0.627 5.025 1.00 41.22 H new ATOM 0 HG13 ILE A 655 3.769 2.091 4.299 1.00 41.22 H new ATOM 0 HG21 ILE A 655 0.651 0.007 3.939 1.00 75.30 H new ATOM 0 HG22 ILE A 655 1.045 -0.448 2.265 1.00 75.30 H new ATOM 0 HG23 ILE A 655 2.082 -0.996 3.603 1.00 75.30 H new ATOM 0 HD11 ILE A 655 2.339 2.611 6.214 1.00 21.23 H new ATOM 0 HD12 ILE A 655 1.623 3.241 4.711 1.00 21.23 H new ATOM 0 HD13 ILE A 655 0.980 1.754 5.448 1.00 21.23 H new ATOM 295 N PHE A 656 2.167 1.043 0.061 1.00 55.43 N ATOM 296 CA PHE A 656 1.572 0.588 -1.190 1.00 54.40 C ATOM 297 C PHE A 656 2.645 0.089 -2.153 1.00 74.41 C ATOM 298 O PHE A 656 2.463 -0.920 -2.833 1.00 61.23 O ATOM 299 CB PHE A 656 0.774 1.720 -1.839 1.00 43.43 C ATOM 300 CG PHE A 656 0.392 1.442 -3.266 1.00 73.53 C ATOM 301 CD1 PHE A 656 -0.025 0.178 -3.651 1.00 4.10 C ATOM 302 CD2 PHE A 656 0.452 2.444 -4.220 1.00 31.33 C ATOM 303 CE1 PHE A 656 -0.375 -0.080 -4.964 1.00 30.05 C ATOM 304 CE2 PHE A 656 0.103 2.192 -5.533 1.00 43.31 C ATOM 305 CZ PHE A 656 -0.312 0.929 -5.906 1.00 51.51 C ATOM 0 H PHE A 656 1.972 2.017 0.291 1.00 55.43 H new ATOM 0 HA PHE A 656 0.899 -0.239 -0.965 1.00 54.40 H new ATOM 0 HB2 PHE A 656 -0.130 1.897 -1.257 1.00 43.43 H new ATOM 0 HB3 PHE A 656 1.362 2.637 -1.801 1.00 43.43 H new ATOM 0 HD1 PHE A 656 -0.077 -0.614 -2.918 1.00 4.10 H new ATOM 0 HD2 PHE A 656 0.775 3.434 -3.934 1.00 31.33 H new ATOM 0 HE1 PHE A 656 -0.697 -1.069 -5.253 1.00 30.05 H new ATOM 0 HE2 PHE A 656 0.155 2.982 -6.267 1.00 43.31 H new ATOM 0 HZ PHE A 656 -0.587 0.730 -6.931 1.00 51.51 H new ATOM 315 N MET A 657 3.764 0.804 -2.204 1.00 31.13 N ATOM 316 CA MET A 657 4.868 0.434 -3.083 1.00 13.40 C ATOM 317 C MET A 657 5.567 -0.823 -2.577 1.00 74.15 C ATOM 318 O MET A 657 5.696 -1.809 -3.304 1.00 34.04 O ATOM 319 CB MET A 657 5.871 1.583 -3.188 1.00 21.31 C ATOM 320 CG MET A 657 5.318 2.811 -3.893 1.00 42.40 C ATOM 321 SD MET A 657 6.605 3.805 -4.671 1.00 31.54 S ATOM 322 CE MET A 657 7.409 4.505 -3.232 1.00 11.11 C ATOM 0 H MET A 657 3.931 1.642 -1.648 1.00 31.13 H new ATOM 0 HA MET A 657 4.459 0.227 -4.072 1.00 13.40 H new ATOM 0 HB2 MET A 657 6.194 1.865 -2.186 1.00 21.31 H new ATOM 0 HB3 MET A 657 6.755 1.235 -3.722 1.00 21.31 H new ATOM 0 HG2 MET A 657 4.599 2.497 -4.650 1.00 42.40 H new ATOM 0 HG3 MET A 657 4.776 3.425 -3.174 1.00 42.40 H new ATOM 0 HE1 MET A 657 8.230 5.147 -3.550 1.00 11.11 H new ATOM 0 HE2 MET A 657 6.689 5.093 -2.663 1.00 11.11 H new ATOM 0 HE3 MET A 657 7.798 3.702 -2.606 1.00 11.11 H new ATOM 332 N MET A 658 6.019 -0.782 -1.328 1.00 11.50 N ATOM 333 CA MET A 658 6.705 -1.919 -0.725 1.00 53.03 C ATOM 334 C MET A 658 5.830 -3.168 -0.768 1.00 4.23 C ATOM 335 O MET A 658 6.252 -4.218 -1.252 1.00 75.33 O ATOM 336 CB MET A 658 7.090 -1.602 0.721 1.00 24.43 C ATOM 337 CG MET A 658 8.302 -0.691 0.841 1.00 42.22 C ATOM 338 SD MET A 658 9.037 -0.727 2.487 1.00 74.13 S ATOM 339 CE MET A 658 7.571 -0.661 3.515 1.00 45.02 C ATOM 0 H MET A 658 5.923 0.026 -0.714 1.00 11.50 H new ATOM 0 HA MET A 658 7.610 -2.111 -1.301 1.00 53.03 H new ATOM 0 HB2 MET A 658 6.242 -1.133 1.220 1.00 24.43 H new ATOM 0 HB3 MET A 658 7.293 -2.535 1.247 1.00 24.43 H new ATOM 0 HG2 MET A 658 9.050 -0.989 0.107 1.00 42.22 H new ATOM 0 HG3 MET A 658 8.009 0.331 0.600 1.00 42.22 H new ATOM 0 HE1 MET A 658 7.798 -0.128 4.438 1.00 45.02 H new ATOM 0 HE2 MET A 658 6.775 -0.141 2.981 1.00 45.02 H new ATOM 0 HE3 MET A 658 7.247 -1.674 3.752 1.00 45.02 H new ATOM 349 N LEU A 659 4.608 -3.046 -0.259 1.00 51.22 N ATOM 350 CA LEU A 659 3.673 -4.166 -0.240 1.00 33.44 C ATOM 351 C LEU A 659 3.477 -4.736 -1.641 1.00 54.32 C ATOM 352 O LEU A 659 3.575 -5.944 -1.848 1.00 50.45 O ATOM 353 CB LEU A 659 2.326 -3.720 0.335 1.00 63.51 C ATOM 354 CG LEU A 659 2.296 -3.447 1.839 1.00 14.32 C ATOM 355 CD1 LEU A 659 0.875 -3.165 2.302 1.00 24.22 C ATOM 356 CD2 LEU A 659 2.885 -4.622 2.607 1.00 61.34 C ATOM 0 H LEU A 659 4.242 -2.184 0.145 1.00 51.22 H new ATOM 0 HA LEU A 659 4.092 -4.947 0.394 1.00 33.44 H new ATOM 0 HB2 LEU A 659 2.014 -2.814 -0.185 1.00 63.51 H new ATOM 0 HB3 LEU A 659 1.586 -4.488 0.110 1.00 63.51 H new ATOM 0 HG LEU A 659 2.904 -2.565 2.040 1.00 14.32 H new ATOM 0 HD11 LEU A 659 0.873 -2.973 3.375 1.00 24.22 H new ATOM 0 HD12 LEU A 659 0.488 -2.292 1.777 1.00 24.22 H new ATOM 0 HD13 LEU A 659 0.244 -4.028 2.087 1.00 24.22 H new ATOM 0 HD21 LEU A 659 2.855 -4.410 3.676 1.00 61.34 H new ATOM 0 HD22 LEU A 659 2.304 -5.520 2.399 1.00 61.34 H new ATOM 0 HD23 LEU A 659 3.918 -4.778 2.297 1.00 61.34 H new ATOM 368 N GLY A 660 3.202 -3.857 -2.599 1.00 63.33 N ATOM 369 CA GLY A 660 2.999 -4.293 -3.968 1.00 22.21 C ATOM 370 C GLY A 660 4.222 -4.975 -4.547 1.00 64.32 C ATOM 371 O GLY A 660 4.133 -6.084 -5.074 1.00 34.13 O ATOM 0 H GLY A 660 3.116 -2.851 -2.452 1.00 63.33 H new ATOM 0 HA2 GLY A 660 2.153 -4.979 -4.006 1.00 22.21 H new ATOM 0 HA3 GLY A 660 2.740 -3.433 -4.585 1.00 22.21 H new ATOM 375 N GLY A 661 5.370 -4.311 -4.452 1.00 52.32 N ATOM 376 CA GLY A 661 6.601 -4.875 -4.976 1.00 13.42 C ATOM 377 C GLY A 661 7.038 -6.114 -4.220 1.00 53.44 C ATOM 378 O GLY A 661 7.637 -7.023 -4.795 1.00 43.41 O ATOM 0 H GLY A 661 5.470 -3.392 -4.021 1.00 52.32 H new ATOM 0 HA2 GLY A 661 6.464 -5.124 -6.028 1.00 13.42 H new ATOM 0 HA3 GLY A 661 7.391 -4.125 -4.926 1.00 13.42 H new ATOM 382 N THR A 662 6.740 -6.152 -2.924 1.00 20.20 N ATOM 383 CA THR A 662 7.109 -7.286 -2.088 1.00 41.41 C ATOM 384 C THR A 662 6.229 -8.496 -2.383 1.00 73.33 C ATOM 385 O THR A 662 6.729 -9.594 -2.630 1.00 71.20 O ATOM 386 CB THR A 662 7.000 -6.940 -0.590 1.00 63.12 C ATOM 387 OG1 THR A 662 7.978 -5.953 -0.244 1.00 21.03 O ATOM 388 CG2 THR A 662 7.198 -8.180 0.268 1.00 4.05 C ATOM 0 H THR A 662 6.244 -5.409 -2.432 1.00 20.20 H new ATOM 0 HA THR A 662 8.146 -7.527 -2.323 1.00 41.41 H new ATOM 0 HB THR A 662 6.002 -6.544 -0.402 1.00 63.12 H new ATOM 0 HG1 THR A 662 7.666 -5.069 -0.529 1.00 21.03 H new ATOM 0 HG21 THR A 662 7.117 -7.911 1.321 1.00 4.05 H new ATOM 0 HG22 THR A 662 6.435 -8.918 0.022 1.00 4.05 H new ATOM 0 HG23 THR A 662 8.185 -8.601 0.076 1.00 4.05 H new ATOM 396 N PHE A 663 4.917 -8.288 -2.357 1.00 31.01 N ATOM 397 CA PHE A 663 3.968 -9.363 -2.621 1.00 30.14 C ATOM 398 C PHE A 663 4.230 -9.996 -3.984 1.00 42.21 C ATOM 399 O PHE A 663 4.414 -11.210 -4.093 1.00 31.22 O ATOM 400 CB PHE A 663 2.535 -8.831 -2.560 1.00 4.31 C ATOM 401 CG PHE A 663 1.544 -9.837 -2.046 1.00 24.31 C ATOM 402 CD1 PHE A 663 1.442 -11.090 -2.630 1.00 24.25 C ATOM 403 CD2 PHE A 663 0.716 -9.529 -0.979 1.00 54.41 C ATOM 404 CE1 PHE A 663 0.530 -12.016 -2.159 1.00 20.54 C ATOM 405 CE2 PHE A 663 -0.198 -10.453 -0.504 1.00 31.31 C ATOM 406 CZ PHE A 663 -0.290 -11.698 -1.094 1.00 71.32 C ATOM 0 H PHE A 663 4.487 -7.385 -2.156 1.00 31.01 H new ATOM 0 HA PHE A 663 4.098 -10.127 -1.854 1.00 30.14 H new ATOM 0 HB2 PHE A 663 2.510 -7.949 -1.920 1.00 4.31 H new ATOM 0 HB3 PHE A 663 2.232 -8.511 -3.557 1.00 4.31 H new ATOM 0 HD1 PHE A 663 2.082 -11.346 -3.462 1.00 24.25 H new ATOM 0 HD2 PHE A 663 0.785 -8.557 -0.513 1.00 54.41 H new ATOM 0 HE1 PHE A 663 0.459 -12.988 -2.624 1.00 20.54 H new ATOM 0 HE2 PHE A 663 -0.839 -10.201 0.328 1.00 31.31 H new ATOM 0 HZ PHE A 663 -1.001 -12.421 -0.724 1.00 71.32 H new ATOM 416 N LEU A 664 4.244 -9.168 -5.022 1.00 20.20 N ATOM 417 CA LEU A 664 4.482 -9.645 -6.380 1.00 62.44 C ATOM 418 C LEU A 664 5.822 -10.368 -6.475 1.00 43.11 C ATOM 419 O LEU A 664 5.912 -11.461 -7.036 1.00 4.42 O ATOM 420 CB LEU A 664 4.450 -8.476 -7.367 1.00 53.50 C ATOM 421 CG LEU A 664 3.106 -7.762 -7.515 1.00 23.20 C ATOM 422 CD1 LEU A 664 3.113 -6.863 -8.742 1.00 61.30 C ATOM 423 CD2 LEU A 664 1.971 -8.772 -7.598 1.00 50.21 C ATOM 0 H LEU A 664 4.093 -8.162 -4.950 1.00 20.20 H new ATOM 0 HA LEU A 664 3.690 -10.349 -6.635 1.00 62.44 H new ATOM 0 HB2 LEU A 664 5.196 -7.744 -7.057 1.00 53.50 H new ATOM 0 HB3 LEU A 664 4.753 -8.845 -8.347 1.00 53.50 H new ATOM 0 HG LEU A 664 2.947 -7.140 -6.634 1.00 23.20 H new ATOM 0 HD11 LEU A 664 2.149 -6.363 -8.832 1.00 61.30 H new ATOM 0 HD12 LEU A 664 3.901 -6.117 -8.642 1.00 61.30 H new ATOM 0 HD13 LEU A 664 3.294 -7.465 -9.633 1.00 61.30 H new ATOM 0 HD21 LEU A 664 1.022 -8.245 -7.703 1.00 50.21 H new ATOM 0 HD22 LEU A 664 2.123 -9.421 -8.461 1.00 50.21 H new ATOM 0 HD23 LEU A 664 1.953 -9.374 -6.690 1.00 50.21 H new ATOM 435 N TYR A 665 6.861 -9.753 -5.922 1.00 13.45 N ATOM 436 CA TYR A 665 8.197 -10.338 -5.944 1.00 11.35 C ATOM 437 C TYR A 665 8.212 -11.688 -5.234 1.00 33.54 C ATOM 438 O TYR A 665 8.728 -12.673 -5.761 1.00 2.01 O ATOM 439 CB TYR A 665 9.202 -9.391 -5.287 1.00 32.43 C ATOM 440 CG TYR A 665 10.500 -10.061 -4.898 1.00 51.21 C ATOM 441 CD1 TYR A 665 10.656 -10.646 -3.647 1.00 24.41 C ATOM 442 CD2 TYR A 665 11.571 -10.110 -5.781 1.00 32.41 C ATOM 443 CE1 TYR A 665 11.841 -11.259 -3.288 1.00 2.34 C ATOM 444 CE2 TYR A 665 12.759 -10.721 -5.431 1.00 73.12 C ATOM 445 CZ TYR A 665 12.889 -11.294 -4.183 1.00 3.22 C ATOM 446 OH TYR A 665 14.070 -11.905 -3.829 1.00 32.01 O ATOM 0 H TYR A 665 6.804 -8.849 -5.453 1.00 13.45 H new ATOM 0 HA TYR A 665 8.482 -10.493 -6.985 1.00 11.35 H new ATOM 0 HB2 TYR A 665 9.417 -8.571 -5.972 1.00 32.43 H new ATOM 0 HB3 TYR A 665 8.748 -8.953 -4.398 1.00 32.43 H new ATOM 0 HD1 TYR A 665 9.837 -10.621 -2.943 1.00 24.41 H new ATOM 0 HD2 TYR A 665 11.473 -9.662 -6.759 1.00 32.41 H new ATOM 0 HE1 TYR A 665 11.946 -11.708 -2.312 1.00 2.34 H new ATOM 0 HE2 TYR A 665 13.581 -10.750 -6.130 1.00 73.12 H new ATOM 0 HH TYR A 665 14.706 -11.844 -4.572 1.00 32.01 H new ATOM 456 N TRP A 666 7.643 -11.723 -4.034 1.00 62.10 N ATOM 457 CA TRP A 666 7.591 -12.952 -3.250 1.00 13.14 C ATOM 458 C TRP A 666 6.901 -14.066 -4.029 1.00 3.31 C ATOM 459 O TRP A 666 7.439 -15.164 -4.167 1.00 40.04 O ATOM 460 CB TRP A 666 6.858 -12.707 -1.929 1.00 60.34 C ATOM 461 CG TRP A 666 7.416 -13.500 -0.786 1.00 52.10 C ATOM 462 CD1 TRP A 666 8.444 -13.140 0.038 1.00 61.33 C ATOM 463 CD2 TRP A 666 6.975 -14.788 -0.341 1.00 13.41 C ATOM 464 NE1 TRP A 666 8.669 -14.125 0.967 1.00 75.15 N ATOM 465 CE2 TRP A 666 7.781 -15.147 0.757 1.00 54.33 C ATOM 466 CE3 TRP A 666 5.978 -15.671 -0.761 1.00 2.12 C ATOM 467 CZ2 TRP A 666 7.619 -16.352 1.437 1.00 22.14 C ATOM 468 CZ3 TRP A 666 5.818 -16.866 -0.086 1.00 13.41 C ATOM 469 CH2 TRP A 666 6.635 -17.197 1.004 1.00 4.34 C ATOM 0 H TRP A 666 7.212 -10.916 -3.583 1.00 62.10 H new ATOM 0 HA TRP A 666 8.614 -13.262 -3.038 1.00 13.14 H new ATOM 0 HB2 TRP A 666 6.908 -11.646 -1.685 1.00 60.34 H new ATOM 0 HB3 TRP A 666 5.804 -12.956 -2.055 1.00 60.34 H new ATOM 0 HD1 TRP A 666 8.999 -12.216 -0.031 1.00 61.33 H new ATOM 0 HE1 TRP A 666 9.382 -14.100 1.696 1.00 75.15 H new ATOM 0 HE3 TRP A 666 5.343 -15.424 -1.599 1.00 2.12 H new ATOM 0 HZ2 TRP A 666 8.248 -16.610 2.276 1.00 22.14 H new ATOM 0 HZ3 TRP A 666 5.051 -17.557 -0.403 1.00 13.41 H new ATOM 0 HH2 TRP A 666 6.484 -18.138 1.512 1.00 4.34 H new ATOM 710 N THR B 640 -8.103 25.513 1.515 1.00 4.32 N ATOM 711 CA THR B 640 -8.163 25.182 0.097 1.00 2.41 C ATOM 712 C THR B 640 -7.193 24.057 -0.247 1.00 33.25 C ATOM 713 O THR B 640 -7.573 23.062 -0.864 1.00 14.14 O ATOM 714 CB THR B 640 -7.843 26.407 -0.781 1.00 42.45 C ATOM 715 OG1 THR B 640 -8.775 27.460 -0.510 1.00 62.22 O ATOM 716 CG2 THR B 640 -7.896 26.043 -2.257 1.00 73.12 C ATOM 0 HA THR B 640 -9.182 24.854 -0.107 1.00 2.41 H new ATOM 0 HB THR B 640 -6.834 26.745 -0.543 1.00 42.45 H new ATOM 0 HG1 THR B 640 -9.087 27.390 0.416 1.00 62.22 H new ATOM 0 HG21 THR B 640 -7.667 26.923 -2.857 1.00 73.12 H new ATOM 0 HG22 THR B 640 -7.165 25.261 -2.465 1.00 73.12 H new ATOM 0 HG23 THR B 640 -8.894 25.683 -2.507 1.00 73.12 H new ATOM 724 N HIS B 641 -5.937 24.221 0.158 1.00 31.33 N ATOM 725 CA HIS B 641 -4.911 23.219 -0.106 1.00 54.52 C ATOM 726 C HIS B 641 -5.240 21.907 0.601 1.00 42.22 C ATOM 727 O HIS B 641 -4.633 20.872 0.324 1.00 41.33 O ATOM 728 CB HIS B 641 -3.542 23.727 0.348 1.00 43.42 C ATOM 729 CG HIS B 641 -3.359 23.706 1.834 1.00 71.30 C ATOM 730 ND1 HIS B 641 -3.053 22.561 2.540 1.00 42.14 N ATOM 731 CD2 HIS B 641 -3.437 24.700 2.750 1.00 31.10 C ATOM 732 CE1 HIS B 641 -2.953 22.851 3.824 1.00 4.24 C ATOM 733 NE2 HIS B 641 -3.181 24.143 3.978 1.00 33.44 N ATOM 0 H HIS B 641 -5.606 25.039 0.670 1.00 31.33 H new ATOM 0 HA HIS B 641 -4.884 23.037 -1.180 1.00 54.52 H new ATOM 0 HB2 HIS B 641 -2.766 23.117 -0.114 1.00 43.42 H new ATOM 0 HB3 HIS B 641 -3.404 24.746 -0.013 1.00 43.42 H new ATOM 0 HD2 HIS B 641 -3.659 25.738 2.551 1.00 31.10 H new ATOM 0 HE1 HIS B 641 -2.724 22.151 4.614 1.00 4.24 H new ATOM 0 HE2 HIS B 641 -3.169 24.645 4.866 1.00 33.44 H new ATOM 741 N LEU B 642 -6.202 21.958 1.515 1.00 33.13 N ATOM 742 CA LEU B 642 -6.611 20.774 2.263 1.00 2.34 C ATOM 743 C LEU B 642 -7.361 19.795 1.365 1.00 10.12 C ATOM 744 O LEU B 642 -7.285 18.581 1.551 1.00 54.45 O ATOM 745 CB LEU B 642 -7.491 21.174 3.448 1.00 14.11 C ATOM 746 CG LEU B 642 -6.755 21.649 4.702 1.00 62.44 C ATOM 747 CD1 LEU B 642 -7.641 22.569 5.526 1.00 45.52 C ATOM 748 CD2 LEU B 642 -6.297 20.460 5.534 1.00 63.22 C ATOM 0 H LEU B 642 -6.714 22.807 1.756 1.00 33.13 H new ATOM 0 HA LEU B 642 -5.713 20.282 2.636 1.00 2.34 H new ATOM 0 HB2 LEU B 642 -8.164 21.968 3.123 1.00 14.11 H new ATOM 0 HB3 LEU B 642 -8.113 20.320 3.718 1.00 14.11 H new ATOM 0 HG LEU B 642 -5.874 22.211 4.391 1.00 62.44 H new ATOM 0 HD11 LEU B 642 -7.100 22.896 6.414 1.00 45.52 H new ATOM 0 HD12 LEU B 642 -7.918 23.438 4.929 1.00 45.52 H new ATOM 0 HD13 LEU B 642 -8.541 22.033 5.827 1.00 45.52 H new ATOM 0 HD21 LEU B 642 -5.775 20.817 6.422 1.00 63.22 H new ATOM 0 HD22 LEU B 642 -7.163 19.871 5.834 1.00 63.22 H new ATOM 0 HD23 LEU B 642 -5.624 19.840 4.942 1.00 63.22 H new ATOM 760 N THR B 643 -8.086 20.333 0.388 1.00 15.42 N ATOM 761 CA THR B 643 -8.850 19.507 -0.540 1.00 73.40 C ATOM 762 C THR B 643 -7.939 18.556 -1.307 1.00 70.51 C ATOM 763 O THR B 643 -8.136 17.341 -1.288 1.00 34.25 O ATOM 764 CB THR B 643 -9.634 20.372 -1.544 1.00 42.13 C ATOM 765 OG1 THR B 643 -10.154 21.535 -0.890 1.00 54.44 O ATOM 766 CG2 THR B 643 -10.776 19.580 -2.163 1.00 41.34 C ATOM 0 H THR B 643 -8.160 21.336 0.219 1.00 15.42 H new ATOM 0 HA THR B 643 -9.554 18.927 0.057 1.00 73.40 H new ATOM 0 HB THR B 643 -8.951 20.677 -2.337 1.00 42.13 H new ATOM 0 HG1 THR B 643 -9.480 22.247 -0.904 1.00 54.44 H new ATOM 0 HG21 THR B 643 -11.316 20.211 -2.869 1.00 41.34 H new ATOM 0 HG22 THR B 643 -10.375 18.712 -2.686 1.00 41.34 H new ATOM 0 HG23 THR B 643 -11.456 19.249 -1.378 1.00 41.34 H new ATOM 774 N MET B 644 -6.940 19.116 -1.982 1.00 4.13 N ATOM 775 CA MET B 644 -5.997 18.317 -2.754 1.00 44.43 C ATOM 776 C MET B 644 -5.212 17.375 -1.848 1.00 72.21 C ATOM 777 O MET B 644 -5.100 16.181 -2.125 1.00 21.13 O ATOM 778 CB MET B 644 -5.034 19.225 -3.522 1.00 41.41 C ATOM 779 CG MET B 644 -5.710 20.048 -4.607 1.00 75.32 C ATOM 780 SD MET B 644 -5.771 19.192 -6.192 1.00 65.10 S ATOM 781 CE MET B 644 -7.292 19.848 -6.873 1.00 0.31 C ATOM 0 H MET B 644 -6.763 20.120 -2.009 1.00 4.13 H new ATOM 0 HA MET B 644 -6.565 17.718 -3.465 1.00 44.43 H new ATOM 0 HB2 MET B 644 -4.544 19.898 -2.819 1.00 41.41 H new ATOM 0 HB3 MET B 644 -4.254 18.613 -3.974 1.00 41.41 H new ATOM 0 HG2 MET B 644 -6.724 20.294 -4.292 1.00 75.32 H new ATOM 0 HG3 MET B 644 -5.176 20.991 -4.728 1.00 75.32 H new ATOM 0 HE1 MET B 644 -7.468 19.412 -7.856 1.00 0.31 H new ATOM 0 HE2 MET B 644 -8.123 19.601 -6.212 1.00 0.31 H new ATOM 0 HE3 MET B 644 -7.212 20.931 -6.966 1.00 0.31 H new ATOM 791 N ALA B 645 -4.669 17.920 -0.763 1.00 42.34 N ATOM 792 CA ALA B 645 -3.896 17.127 0.184 1.00 0.05 C ATOM 793 C ALA B 645 -4.728 15.980 0.747 1.00 72.14 C ATOM 794 O ALA B 645 -4.235 14.862 0.906 1.00 51.13 O ATOM 795 CB ALA B 645 -3.379 18.009 1.311 1.00 14.33 C ATOM 0 H ALA B 645 -4.751 18.907 -0.519 1.00 42.34 H new ATOM 0 HA ALA B 645 -3.046 16.698 -0.347 1.00 0.05 H new ATOM 0 HB1 ALA B 645 -2.803 17.404 2.011 1.00 14.33 H new ATOM 0 HB2 ALA B 645 -2.742 18.791 0.898 1.00 14.33 H new ATOM 0 HB3 ALA B 645 -4.221 18.465 1.832 1.00 14.33 H new ATOM 801 N LEU B 646 -5.990 16.263 1.048 1.00 42.34 N ATOM 802 CA LEU B 646 -6.891 15.253 1.594 1.00 74.12 C ATOM 803 C LEU B 646 -7.087 14.107 0.608 1.00 51.35 C ATOM 804 O LEU B 646 -7.075 12.935 0.988 1.00 33.44 O ATOM 805 CB LEU B 646 -8.242 15.881 1.939 1.00 12.32 C ATOM 806 CG LEU B 646 -8.345 16.539 3.316 1.00 43.32 C ATOM 807 CD1 LEU B 646 -9.393 17.642 3.303 1.00 72.54 C ATOM 808 CD2 LEU B 646 -8.673 15.502 4.380 1.00 41.22 C ATOM 0 H LEU B 646 -6.413 17.183 0.924 1.00 42.34 H new ATOM 0 HA LEU B 646 -6.440 14.852 2.502 1.00 74.12 H new ATOM 0 HB2 LEU B 646 -8.476 16.630 1.182 1.00 12.32 H new ATOM 0 HB3 LEU B 646 -9.008 15.108 1.870 1.00 12.32 H new ATOM 0 HG LEU B 646 -7.380 16.985 3.557 1.00 43.32 H new ATOM 0 HD11 LEU B 646 -9.453 18.099 4.291 1.00 72.54 H new ATOM 0 HD12 LEU B 646 -9.116 18.399 2.569 1.00 72.54 H new ATOM 0 HD13 LEU B 646 -10.363 17.220 3.040 1.00 72.54 H new ATOM 0 HD21 LEU B 646 -8.742 15.988 5.353 1.00 41.22 H new ATOM 0 HD22 LEU B 646 -9.625 15.026 4.143 1.00 41.22 H new ATOM 0 HD23 LEU B 646 -7.887 14.747 4.407 1.00 41.22 H new ATOM 820 N THR B 647 -7.265 14.451 -0.664 1.00 23.32 N ATOM 821 CA THR B 647 -7.462 13.451 -1.706 1.00 4.24 C ATOM 822 C THR B 647 -6.258 12.523 -1.812 1.00 54.42 C ATOM 823 O THR B 647 -6.408 11.307 -1.931 1.00 1.42 O ATOM 824 CB THR B 647 -7.711 14.110 -3.076 1.00 52.24 C ATOM 825 OG1 THR B 647 -8.844 14.982 -3.003 1.00 35.24 O ATOM 826 CG2 THR B 647 -7.945 13.056 -4.149 1.00 73.30 C ATOM 0 H THR B 647 -7.277 15.415 -0.997 1.00 23.32 H new ATOM 0 HA THR B 647 -8.341 12.870 -1.425 1.00 4.24 H new ATOM 0 HB THR B 647 -6.826 14.688 -3.342 1.00 52.24 H new ATOM 0 HG1 THR B 647 -8.631 15.748 -2.431 1.00 35.24 H new ATOM 0 HG21 THR B 647 -8.119 13.545 -5.108 1.00 73.30 H new ATOM 0 HG22 THR B 647 -7.069 12.412 -4.224 1.00 73.30 H new ATOM 0 HG23 THR B 647 -8.815 12.455 -3.885 1.00 73.30 H new ATOM 834 N VAL B 648 -5.063 13.103 -1.767 1.00 44.31 N ATOM 835 CA VAL B 648 -3.832 12.327 -1.856 1.00 41.13 C ATOM 836 C VAL B 648 -3.719 11.342 -0.698 1.00 63.10 C ATOM 837 O VAL B 648 -3.484 10.151 -0.904 1.00 0.22 O ATOM 838 CB VAL B 648 -2.592 13.240 -1.863 1.00 3.13 C ATOM 839 CG1 VAL B 648 -1.318 12.410 -1.855 1.00 71.14 C ATOM 840 CG2 VAL B 648 -2.624 14.172 -3.064 1.00 71.32 C ATOM 0 H VAL B 648 -4.921 14.108 -1.669 1.00 44.31 H new ATOM 0 HA VAL B 648 -3.872 11.776 -2.795 1.00 41.13 H new ATOM 0 HB VAL B 648 -2.605 13.849 -0.959 1.00 3.13 H new ATOM 0 HG11 VAL B 648 -0.452 13.072 -1.860 1.00 71.14 H new ATOM 0 HG12 VAL B 648 -1.294 11.789 -0.960 1.00 71.14 H new ATOM 0 HG13 VAL B 648 -1.293 11.773 -2.739 1.00 71.14 H new ATOM 0 HG21 VAL B 648 -1.740 14.810 -3.053 1.00 71.32 H new ATOM 0 HG22 VAL B 648 -2.635 13.583 -3.981 1.00 71.32 H new ATOM 0 HG23 VAL B 648 -3.520 14.792 -3.020 1.00 71.32 H new ATOM 850 N ILE B 649 -3.887 11.847 0.519 1.00 51.10 N ATOM 851 CA ILE B 649 -3.805 11.011 1.711 1.00 20.14 C ATOM 852 C ILE B 649 -4.870 9.920 1.691 1.00 53.52 C ATOM 853 O ILE B 649 -4.577 8.749 1.928 1.00 52.44 O ATOM 854 CB ILE B 649 -3.964 11.845 2.996 1.00 23.43 C ATOM 855 CG1 ILE B 649 -2.858 12.898 3.086 1.00 31.34 C ATOM 856 CG2 ILE B 649 -3.944 10.942 4.219 1.00 53.35 C ATOM 857 CD1 ILE B 649 -2.952 13.769 4.320 1.00 15.42 C ATOM 0 H ILE B 649 -4.081 12.831 0.706 1.00 51.10 H new ATOM 0 HA ILE B 649 -2.817 10.551 1.707 1.00 20.14 H new ATOM 0 HB ILE B 649 -4.926 12.357 2.963 1.00 23.43 H new ATOM 0 HG12 ILE B 649 -1.890 12.398 3.077 1.00 31.34 H new ATOM 0 HG13 ILE B 649 -2.898 13.532 2.200 1.00 31.34 H new ATOM 0 HG21 ILE B 649 -4.057 11.546 5.119 1.00 53.35 H new ATOM 0 HG22 ILE B 649 -4.764 10.227 4.156 1.00 53.35 H new ATOM 0 HG23 ILE B 649 -2.996 10.405 4.259 1.00 53.35 H new ATOM 0 HD11 ILE B 649 -2.137 14.492 4.318 1.00 15.42 H new ATOM 0 HD12 ILE B 649 -3.906 14.297 4.321 1.00 15.42 H new ATOM 0 HD13 ILE B 649 -2.882 13.146 5.211 1.00 15.42 H new ATOM 869 N ALA B 650 -6.108 10.313 1.405 1.00 73.13 N ATOM 870 CA ALA B 650 -7.216 9.368 1.351 1.00 23.40 C ATOM 871 C ALA B 650 -6.994 8.325 0.261 1.00 4.12 C ATOM 872 O ALA B 650 -7.247 7.138 0.463 1.00 23.12 O ATOM 873 CB ALA B 650 -8.527 10.105 1.120 1.00 71.43 C ATOM 0 H ALA B 650 -6.368 11.279 1.207 1.00 73.13 H new ATOM 0 HA ALA B 650 -7.267 8.850 2.309 1.00 23.40 H new ATOM 0 HB1 ALA B 650 -9.346 9.387 1.082 1.00 71.43 H new ATOM 0 HB2 ALA B 650 -8.698 10.808 1.936 1.00 71.43 H new ATOM 0 HB3 ALA B 650 -8.477 10.649 0.177 1.00 71.43 H new ATOM 879 N GLY B 651 -6.521 8.776 -0.897 1.00 73.40 N ATOM 880 CA GLY B 651 -6.275 7.868 -2.003 1.00 34.22 C ATOM 881 C GLY B 651 -5.326 6.746 -1.630 1.00 21.01 C ATOM 882 O GLY B 651 -5.624 5.572 -1.853 1.00 15.24 O ATOM 0 H GLY B 651 -6.304 9.754 -1.089 1.00 73.40 H new ATOM 0 HA2 GLY B 651 -7.221 7.443 -2.338 1.00 34.22 H new ATOM 0 HA3 GLY B 651 -5.861 8.426 -2.843 1.00 34.22 H new ATOM 886 N LEU B 652 -4.179 7.106 -1.065 1.00 51.22 N ATOM 887 CA LEU B 652 -3.182 6.120 -0.662 1.00 24.34 C ATOM 888 C LEU B 652 -3.763 5.140 0.352 1.00 1.34 C ATOM 889 O LEU B 652 -3.643 3.925 0.197 1.00 73.31 O ATOM 890 CB LEU B 652 -1.957 6.818 -0.070 1.00 33.42 C ATOM 891 CG LEU B 652 -1.198 7.754 -1.010 1.00 20.41 C ATOM 892 CD1 LEU B 652 -0.098 8.490 -0.259 1.00 64.12 C ATOM 893 CD2 LEU B 652 -0.616 6.977 -2.182 1.00 44.21 C ATOM 0 H LEU B 652 -3.916 8.073 -0.875 1.00 51.22 H new ATOM 0 HA LEU B 652 -2.881 5.561 -1.548 1.00 24.34 H new ATOM 0 HB2 LEU B 652 -2.276 7.391 0.801 1.00 33.42 H new ATOM 0 HB3 LEU B 652 -1.265 6.054 0.286 1.00 33.42 H new ATOM 0 HG LEU B 652 -1.900 8.491 -1.400 1.00 20.41 H new ATOM 0 HD11 LEU B 652 0.431 9.151 -0.945 1.00 64.12 H new ATOM 0 HD12 LEU B 652 -0.538 9.079 0.546 1.00 64.12 H new ATOM 0 HD13 LEU B 652 0.602 7.768 0.161 1.00 64.12 H new ATOM 0 HD21 LEU B 652 -0.079 7.660 -2.841 1.00 44.21 H new ATOM 0 HD22 LEU B 652 0.071 6.217 -1.810 1.00 44.21 H new ATOM 0 HD23 LEU B 652 -1.422 6.497 -2.737 1.00 44.21 H new ATOM 905 N VAL B 653 -4.396 5.677 1.390 1.00 11.23 N ATOM 906 CA VAL B 653 -5.000 4.851 2.429 1.00 73.31 C ATOM 907 C VAL B 653 -5.973 3.841 1.831 1.00 2.13 C ATOM 908 O VAL B 653 -5.891 2.644 2.108 1.00 21.42 O ATOM 909 CB VAL B 653 -5.743 5.710 3.469 1.00 33.32 C ATOM 910 CG1 VAL B 653 -6.600 4.834 4.370 1.00 33.13 C ATOM 911 CG2 VAL B 653 -4.755 6.527 4.288 1.00 13.30 C ATOM 0 H VAL B 653 -4.504 6.681 1.534 1.00 11.23 H new ATOM 0 HA VAL B 653 -4.187 4.319 2.923 1.00 73.31 H new ATOM 0 HB VAL B 653 -6.401 6.401 2.942 1.00 33.32 H new ATOM 0 HG11 VAL B 653 -7.118 5.458 5.099 1.00 33.13 H new ATOM 0 HG12 VAL B 653 -7.332 4.298 3.766 1.00 33.13 H new ATOM 0 HG13 VAL B 653 -5.965 4.118 4.892 1.00 33.13 H new ATOM 0 HG21 VAL B 653 -5.297 7.128 5.018 1.00 13.30 H new ATOM 0 HG22 VAL B 653 -4.070 5.856 4.807 1.00 13.30 H new ATOM 0 HG23 VAL B 653 -4.189 7.183 3.627 1.00 13.30 H new ATOM 921 N VAL B 654 -6.896 4.332 1.008 1.00 54.25 N ATOM 922 CA VAL B 654 -7.885 3.472 0.370 1.00 11.11 C ATOM 923 C VAL B 654 -7.214 2.345 -0.407 1.00 53.01 C ATOM 924 O VAL B 654 -7.716 1.221 -0.449 1.00 33.34 O ATOM 925 CB VAL B 654 -8.789 4.273 -0.587 1.00 55.22 C ATOM 926 CG1 VAL B 654 -9.776 3.350 -1.285 1.00 12.13 C ATOM 927 CG2 VAL B 654 -9.517 5.375 0.166 1.00 13.52 C ATOM 0 H VAL B 654 -6.979 5.320 0.768 1.00 54.25 H new ATOM 0 HA VAL B 654 -8.496 3.046 1.166 1.00 11.11 H new ATOM 0 HB VAL B 654 -8.163 4.738 -1.348 1.00 55.22 H new ATOM 0 HG11 VAL B 654 -10.406 3.933 -1.957 1.00 12.13 H new ATOM 0 HG12 VAL B 654 -9.230 2.600 -1.858 1.00 12.13 H new ATOM 0 HG13 VAL B 654 -10.400 2.855 -0.541 1.00 12.13 H new ATOM 0 HG21 VAL B 654 -10.151 5.931 -0.525 1.00 13.52 H new ATOM 0 HG22 VAL B 654 -10.134 4.934 0.949 1.00 13.52 H new ATOM 0 HG23 VAL B 654 -8.789 6.051 0.614 1.00 13.52 H new ATOM 937 N ILE B 655 -6.076 2.652 -1.020 1.00 73.43 N ATOM 938 CA ILE B 655 -5.334 1.664 -1.795 1.00 13.33 C ATOM 939 C ILE B 655 -4.762 0.576 -0.892 1.00 2.54 C ATOM 940 O ILE B 655 -4.978 -0.614 -1.123 1.00 40.42 O ATOM 941 CB ILE B 655 -4.186 2.316 -2.586 1.00 63.32 C ATOM 942 CG1 ILE B 655 -4.743 3.286 -3.630 1.00 31.20 C ATOM 943 CG2 ILE B 655 -3.329 1.249 -3.252 1.00 14.22 C ATOM 944 CD1 ILE B 655 -3.775 4.386 -4.009 1.00 3.54 C ATOM 0 H ILE B 655 -5.647 3.577 -0.995 1.00 73.43 H new ATOM 0 HA ILE B 655 -6.039 1.218 -2.497 1.00 13.33 H new ATOM 0 HB ILE B 655 -3.560 2.878 -1.892 1.00 63.32 H new ATOM 0 HG12 ILE B 655 -5.014 2.727 -4.526 1.00 31.20 H new ATOM 0 HG13 ILE B 655 -5.659 3.735 -3.245 1.00 31.20 H new ATOM 0 HG21 ILE B 655 -2.521 1.726 -3.808 1.00 14.22 H new ATOM 0 HG22 ILE B 655 -2.908 0.593 -2.490 1.00 14.22 H new ATOM 0 HG23 ILE B 655 -3.943 0.663 -3.936 1.00 14.22 H new ATOM 0 HD11 ILE B 655 -4.236 5.036 -4.753 1.00 3.54 H new ATOM 0 HD12 ILE B 655 -3.523 4.970 -3.124 1.00 3.54 H new ATOM 0 HD13 ILE B 655 -2.868 3.946 -4.424 1.00 3.54 H new ATOM 956 N PHE B 656 -4.033 0.992 0.137 1.00 12.01 N ATOM 957 CA PHE B 656 -3.429 0.054 1.076 1.00 52.53 C ATOM 958 C PHE B 656 -4.494 -0.821 1.732 1.00 3.04 C ATOM 959 O PHE B 656 -4.293 -2.018 1.932 1.00 72.03 O ATOM 960 CB PHE B 656 -2.641 0.807 2.149 1.00 1.20 C ATOM 961 CG PHE B 656 -2.252 -0.049 3.320 1.00 51.32 C ATOM 962 CD1 PHE B 656 -1.815 -1.350 3.129 1.00 71.14 C ATOM 963 CD2 PHE B 656 -2.323 0.447 4.612 1.00 4.41 C ATOM 964 CE1 PHE B 656 -1.458 -2.140 4.205 1.00 70.13 C ATOM 965 CE2 PHE B 656 -1.966 -0.339 5.691 1.00 54.42 C ATOM 966 CZ PHE B 656 -1.532 -1.634 5.488 1.00 62.40 C ATOM 0 H PHE B 656 -3.846 1.973 0.342 1.00 12.01 H new ATOM 0 HA PHE B 656 -2.747 -0.589 0.519 1.00 52.53 H new ATOM 0 HB2 PHE B 656 -1.740 1.225 1.700 1.00 1.20 H new ATOM 0 HB3 PHE B 656 -3.239 1.646 2.505 1.00 1.20 H new ATOM 0 HD1 PHE B 656 -1.753 -1.751 2.128 1.00 71.14 H new ATOM 0 HD2 PHE B 656 -2.661 1.459 4.777 1.00 4.41 H new ATOM 0 HE1 PHE B 656 -1.121 -3.153 4.043 1.00 70.13 H new ATOM 0 HE2 PHE B 656 -2.026 0.060 6.693 1.00 54.42 H new ATOM 0 HZ PHE B 656 -1.251 -2.249 6.330 1.00 62.40 H new ATOM 976 N MET B 657 -5.628 -0.212 2.064 1.00 12.52 N ATOM 977 CA MET B 657 -6.726 -0.935 2.696 1.00 33.45 C ATOM 978 C MET B 657 -7.417 -1.857 1.697 1.00 40.24 C ATOM 979 O MET B 657 -7.535 -3.060 1.929 1.00 10.43 O ATOM 980 CB MET B 657 -7.740 0.049 3.285 1.00 71.14 C ATOM 981 CG MET B 657 -7.195 0.858 4.452 1.00 45.22 C ATOM 982 SD MET B 657 -8.490 1.409 5.578 1.00 75.41 S ATOM 983 CE MET B 657 -9.300 2.656 4.580 1.00 41.54 C ATOM 0 H MET B 657 -5.811 0.779 1.906 1.00 12.52 H new ATOM 0 HA MET B 657 -6.312 -1.544 3.499 1.00 33.45 H new ATOM 0 HB2 MET B 657 -8.068 0.732 2.502 1.00 71.14 H new ATOM 0 HB3 MET B 657 -8.620 -0.503 3.616 1.00 71.14 H new ATOM 0 HG2 MET B 657 -6.473 0.254 5.002 1.00 45.22 H new ATOM 0 HG3 MET B 657 -6.659 1.726 4.069 1.00 45.22 H new ATOM 0 HE1 MET B 657 -9.155 3.636 5.034 1.00 41.54 H new ATOM 0 HE2 MET B 657 -8.872 2.654 3.577 1.00 41.54 H new ATOM 0 HE3 MET B 657 -10.366 2.438 4.520 1.00 41.54 H new ATOM 993 N MET B 658 -7.871 -1.286 0.587 1.00 2.11 N ATOM 994 CA MET B 658 -8.549 -2.058 -0.447 1.00 40.24 C ATOM 995 C MET B 658 -7.664 -3.197 -0.943 1.00 64.24 C ATOM 996 O MET B 658 -8.077 -4.358 -0.960 1.00 25.33 O ATOM 997 CB MET B 658 -8.940 -1.153 -1.617 1.00 72.24 C ATOM 998 CG MET B 658 -10.161 -0.292 -1.338 1.00 73.44 C ATOM 999 SD MET B 658 -10.897 0.376 -2.841 1.00 2.53 S ATOM 1000 CE MET B 658 -9.435 0.889 -3.737 1.00 64.32 C ATOM 0 H MET B 658 -7.782 -0.291 0.380 1.00 2.11 H new ATOM 0 HA MET B 658 -9.452 -2.486 -0.012 1.00 40.24 H new ATOM 0 HB2 MET B 658 -8.098 -0.506 -1.862 1.00 72.24 H new ATOM 0 HB3 MET B 658 -9.134 -1.770 -2.494 1.00 72.24 H new ATOM 0 HG2 MET B 658 -10.905 -0.885 -0.806 1.00 73.44 H new ATOM 0 HG3 MET B 658 -9.879 0.530 -0.680 1.00 73.44 H new ATOM 0 HE1 MET B 658 -9.668 1.765 -4.342 1.00 64.32 H new ATOM 0 HE2 MET B 658 -8.643 1.136 -3.030 1.00 64.32 H new ATOM 0 HE3 MET B 658 -9.103 0.078 -4.385 1.00 64.32 H new ATOM 1010 N LEU B 659 -6.444 -2.859 -1.349 1.00 2.25 N ATOM 1011 CA LEU B 659 -5.500 -3.854 -1.847 1.00 34.35 C ATOM 1012 C LEU B 659 -5.304 -4.975 -0.831 1.00 4.01 C ATOM 1013 O LEU B 659 -5.402 -6.154 -1.167 1.00 34.41 O ATOM 1014 CB LEU B 659 -4.155 -3.195 -2.162 1.00 11.53 C ATOM 1015 CG LEU B 659 -4.122 -2.298 -3.399 1.00 31.44 C ATOM 1016 CD1 LEU B 659 -2.701 -1.836 -3.686 1.00 42.53 C ATOM 1017 CD2 LEU B 659 -4.702 -3.025 -4.603 1.00 30.20 C ATOM 0 H LEU B 659 -6.086 -1.904 -1.343 1.00 2.25 H new ATOM 0 HA LEU B 659 -5.911 -4.284 -2.760 1.00 34.35 H new ATOM 0 HB2 LEU B 659 -3.853 -2.602 -1.299 1.00 11.53 H new ATOM 0 HB3 LEU B 659 -3.409 -3.980 -2.287 1.00 11.53 H new ATOM 0 HG LEU B 659 -4.735 -1.419 -3.202 1.00 31.44 H new ATOM 0 HD11 LEU B 659 -2.697 -1.198 -4.570 1.00 42.53 H new ATOM 0 HD12 LEU B 659 -2.321 -1.275 -2.832 1.00 42.53 H new ATOM 0 HD13 LEU B 659 -2.065 -2.704 -3.862 1.00 42.53 H new ATOM 0 HD21 LEU B 659 -4.670 -2.370 -5.474 1.00 30.20 H new ATOM 0 HD22 LEU B 659 -4.117 -3.923 -4.802 1.00 30.20 H new ATOM 0 HD23 LEU B 659 -5.735 -3.304 -4.397 1.00 30.20 H new ATOM 1029 N GLY B 660 -5.030 -4.598 0.414 1.00 30.34 N ATOM 1030 CA GLY B 660 -4.827 -5.583 1.460 1.00 22.22 C ATOM 1031 C GLY B 660 -6.051 -6.450 1.686 1.00 63.40 C ATOM 1032 O GLY B 660 -5.959 -7.676 1.685 1.00 41.05 O ATOM 0 H GLY B 660 -4.945 -3.628 0.717 1.00 30.34 H new ATOM 0 HA2 GLY B 660 -3.980 -6.217 1.198 1.00 22.22 H new ATOM 0 HA3 GLY B 660 -4.569 -5.074 2.389 1.00 22.22 H new ATOM 1036 N GLY B 661 -7.199 -5.810 1.880 1.00 2.44 N ATOM 1037 CA GLY B 661 -8.429 -6.546 2.107 1.00 51.51 C ATOM 1038 C GLY B 661 -8.859 -7.344 0.892 1.00 45.43 C ATOM 1039 O GLY B 661 -9.463 -8.410 1.021 1.00 11.02 O ATOM 0 H GLY B 661 -7.300 -4.795 1.884 1.00 2.44 H new ATOM 0 HA2 GLY B 661 -8.294 -7.221 2.952 1.00 51.51 H new ATOM 0 HA3 GLY B 661 -9.221 -5.849 2.379 1.00 51.51 H new ATOM 1043 N THR B 662 -8.551 -6.828 -0.293 1.00 30.31 N ATOM 1044 CA THR B 662 -8.911 -7.498 -1.536 1.00 21.21 C ATOM 1045 C THR B 662 -8.025 -8.713 -1.783 1.00 64.21 C ATOM 1046 O THR B 662 -8.518 -9.814 -2.031 1.00 23.32 O ATOM 1047 CB THR B 662 -8.803 -6.543 -2.741 1.00 52.02 C ATOM 1048 OG1 THR B 662 -9.784 -5.507 -2.634 1.00 22.50 O ATOM 1049 CG2 THR B 662 -8.994 -7.298 -4.048 1.00 13.42 C ATOM 0 H THR B 662 -8.052 -5.947 -0.418 1.00 30.31 H new ATOM 0 HA THR B 662 -9.946 -7.823 -1.431 1.00 21.21 H new ATOM 0 HB THR B 662 -7.807 -6.100 -2.738 1.00 52.02 H new ATOM 0 HG1 THR B 662 -9.464 -4.816 -2.018 1.00 22.50 H new ATOM 0 HG21 THR B 662 -8.914 -6.604 -4.884 1.00 13.42 H new ATOM 0 HG22 THR B 662 -8.227 -8.067 -4.140 1.00 13.42 H new ATOM 0 HG23 THR B 662 -9.979 -7.765 -4.058 1.00 13.42 H new ATOM 1057 N PHE B 663 -6.714 -8.507 -1.714 1.00 75.40 N ATOM 1058 CA PHE B 663 -5.758 -9.586 -1.930 1.00 52.12 C ATOM 1059 C PHE B 663 -6.020 -10.745 -0.972 1.00 42.45 C ATOM 1060 O PHE B 663 -6.209 -11.886 -1.396 1.00 5.13 O ATOM 1061 CB PHE B 663 -4.327 -9.075 -1.749 1.00 22.25 C ATOM 1062 CG PHE B 663 -3.336 -9.729 -2.667 1.00 64.24 C ATOM 1063 CD1 PHE B 663 -3.218 -11.110 -2.711 1.00 24.35 C ATOM 1064 CD2 PHE B 663 -2.520 -8.965 -3.487 1.00 54.41 C ATOM 1065 CE1 PHE B 663 -2.306 -11.714 -3.554 1.00 73.14 C ATOM 1066 CE2 PHE B 663 -1.606 -9.565 -4.332 1.00 22.42 C ATOM 1067 CZ PHE B 663 -1.499 -10.941 -4.366 1.00 51.44 C ATOM 0 H PHE B 663 -6.290 -7.602 -1.510 1.00 75.40 H new ATOM 0 HA PHE B 663 -5.881 -9.946 -2.952 1.00 52.12 H new ATOM 0 HB2 PHE B 663 -4.310 -7.998 -1.917 1.00 22.25 H new ATOM 0 HB3 PHE B 663 -4.018 -9.241 -0.717 1.00 22.25 H new ATOM 0 HD1 PHE B 663 -3.846 -11.720 -2.079 1.00 24.35 H new ATOM 0 HD2 PHE B 663 -2.600 -7.888 -3.465 1.00 54.41 H new ATOM 0 HE1 PHE B 663 -2.224 -12.791 -3.578 1.00 73.14 H new ATOM 0 HE2 PHE B 663 -0.976 -8.958 -4.965 1.00 22.42 H new ATOM 0 HZ PHE B 663 -0.786 -11.412 -5.026 1.00 51.44 H new ATOM 1077 N LEU B 664 -6.029 -10.445 0.322 1.00 71.33 N ATOM 1078 CA LEU B 664 -6.266 -11.461 1.341 1.00 21.35 C ATOM 1079 C LEU B 664 -7.606 -12.154 1.116 1.00 75.03 C ATOM 1080 O LEU B 664 -7.696 -13.381 1.160 1.00 54.05 O ATOM 1081 CB LEU B 664 -6.234 -10.830 2.734 1.00 15.14 C ATOM 1082 CG LEU B 664 -4.894 -10.238 3.173 1.00 70.13 C ATOM 1083 CD1 LEU B 664 -4.897 -9.957 4.667 1.00 53.13 C ATOM 1084 CD2 LEU B 664 -3.752 -11.175 2.807 1.00 62.13 C ATOM 0 H LEU B 664 -5.875 -9.506 0.690 1.00 71.33 H new ATOM 0 HA LEU B 664 -5.474 -12.207 1.268 1.00 21.35 H new ATOM 0 HB2 LEU B 664 -6.986 -10.042 2.771 1.00 15.14 H new ATOM 0 HB3 LEU B 664 -6.529 -11.587 3.461 1.00 15.14 H new ATOM 0 HG LEU B 664 -4.747 -9.294 2.648 1.00 70.13 H new ATOM 0 HD11 LEU B 664 -3.935 -9.536 4.960 1.00 53.13 H new ATOM 0 HD12 LEU B 664 -5.690 -9.247 4.902 1.00 53.13 H new ATOM 0 HD13 LEU B 664 -5.068 -10.886 5.212 1.00 53.13 H new ATOM 0 HD21 LEU B 664 -2.806 -10.738 3.127 1.00 62.13 H new ATOM 0 HD22 LEU B 664 -3.895 -12.134 3.304 1.00 62.13 H new ATOM 0 HD23 LEU B 664 -3.736 -11.325 1.727 1.00 62.13 H new ATOM 1096 N TYR B 665 -8.644 -11.362 0.872 1.00 52.01 N ATOM 1097 CA TYR B 665 -9.978 -11.900 0.641 1.00 44.45 C ATOM 1098 C TYR B 665 -9.988 -12.829 -0.570 1.00 42.13 C ATOM 1099 O TYR B 665 -10.501 -13.946 -0.506 1.00 13.52 O ATOM 1100 CB TYR B 665 -10.981 -10.764 0.433 1.00 55.10 C ATOM 1101 CG TYR B 665 -12.279 -11.209 -0.202 1.00 62.11 C ATOM 1102 CD1 TYR B 665 -12.431 -11.221 -1.583 1.00 61.12 C ATOM 1103 CD2 TYR B 665 -13.352 -11.618 0.579 1.00 13.04 C ATOM 1104 CE1 TYR B 665 -13.616 -11.627 -2.167 1.00 35.22 C ATOM 1105 CE2 TYR B 665 -14.540 -12.026 0.004 1.00 2.43 C ATOM 1106 CZ TYR B 665 -14.667 -12.028 -1.370 1.00 52.22 C ATOM 1107 OH TYR B 665 -15.847 -12.434 -1.948 1.00 44.32 O ATOM 0 H TYR B 665 -8.587 -10.345 0.829 1.00 52.01 H new ATOM 0 HA TYR B 665 -10.267 -12.475 1.521 1.00 44.45 H new ATOM 0 HB2 TYR B 665 -11.198 -10.301 1.396 1.00 55.10 H new ATOM 0 HB3 TYR B 665 -10.524 -9.998 -0.193 1.00 55.10 H new ATOM 0 HD1 TYR B 665 -11.610 -10.908 -2.210 1.00 61.12 H new ATOM 0 HD2 TYR B 665 -13.256 -11.617 1.655 1.00 13.04 H new ATOM 0 HE1 TYR B 665 -13.718 -11.630 -3.242 1.00 35.22 H new ATOM 0 HE2 TYR B 665 -15.364 -12.342 0.626 1.00 2.43 H new ATOM 0 HH TYR B 665 -16.485 -12.685 -1.248 1.00 44.32 H new ATOM 1117 N TRP B 666 -9.417 -12.358 -1.673 1.00 63.32 N ATOM 1118 CA TRP B 666 -9.359 -13.145 -2.900 1.00 71.22 C ATOM 1119 C TRP B 666 -8.651 -14.475 -2.660 1.00 11.11 C ATOM 1120 O TRP B 666 -9.181 -15.537 -2.985 1.00 43.13 O ATOM 1121 CB TRP B 666 -8.641 -12.362 -3.999 1.00 61.33 C ATOM 1122 CG TRP B 666 -9.235 -12.567 -5.360 1.00 33.05 C ATOM 1123 CD1 TRP B 666 -10.265 -11.864 -5.919 1.00 74.30 C ATOM 1124 CD2 TRP B 666 -8.838 -13.540 -6.332 1.00 33.12 C ATOM 1125 NE1 TRP B 666 -10.531 -12.342 -7.178 1.00 63.14 N ATOM 1126 CE2 TRP B 666 -9.668 -13.370 -7.456 1.00 51.51 C ATOM 1127 CE3 TRP B 666 -7.859 -14.538 -6.362 1.00 33.15 C ATOM 1128 CZ2 TRP B 666 -9.550 -14.161 -8.595 1.00 42.33 C ATOM 1129 CZ3 TRP B 666 -7.743 -15.322 -7.493 1.00 2.12 C ATOM 1130 CH2 TRP B 666 -8.584 -15.131 -8.598 1.00 33.34 C ATOM 0 H TRP B 666 -8.988 -11.435 -1.743 1.00 63.32 H new ATOM 0 HA TRP B 666 -10.381 -13.351 -3.219 1.00 71.22 H new ATOM 0 HB2 TRP B 666 -8.668 -11.300 -3.755 1.00 61.33 H new ATOM 0 HB3 TRP B 666 -7.592 -12.658 -4.020 1.00 61.33 H new ATOM 0 HD1 TRP B 666 -10.792 -11.052 -5.441 1.00 74.30 H new ATOM 0 HE1 TRP B 666 -11.254 -11.989 -7.805 1.00 63.14 H new ATOM 0 HE3 TRP B 666 -7.206 -14.693 -5.516 1.00 33.15 H new ATOM 0 HZ2 TRP B 666 -10.198 -14.015 -9.447 1.00 42.33 H new ATOM 0 HZ3 TRP B 666 -6.991 -16.096 -7.527 1.00 2.12 H new ATOM 0 HH2 TRP B 666 -8.468 -15.761 -9.468 1.00 33.34 H new ATOM 1141 N ARG B 667 -7.453 -14.408 -2.090 1.00 32.42 N ATOM 1142 CA ARG B 667 -6.672 -15.606 -1.808 1.00 44.10 C ATOM 1143 C ARG B 667 -7.496 -16.618 -1.017 1.00 4.04 C ATOM 1144 O ARG B 667 -7.626 -17.776 -1.414 1.00 32.42 O ATOM 1145 CB ARG B 667 -5.405 -15.246 -1.031 1.00 3.23 C ATOM 1146 CG ARG B 667 -4.318 -14.625 -1.893 1.00 12.32 C ATOM 1147 CD ARG B 667 -3.196 -14.049 -1.044 1.00 30.45 C ATOM 1148 NE ARG B 667 -2.460 -15.088 -0.330 1.00 34.10 N ATOM 1149 CZ ARG B 667 -1.500 -15.821 -0.884 1.00 2.41 C ATOM 1150 NH1 ARG B 667 -1.164 -15.630 -2.152 1.00 44.41 N ATOM 1151 NH2 ARG B 667 -0.876 -16.748 -0.170 1.00 53.23 N ATOM 0 H ARG B 667 -7.002 -13.536 -1.814 1.00 32.42 H new ATOM 0 HA ARG B 667 -6.390 -16.056 -2.760 1.00 44.10 H new ATOM 0 HB2 ARG B 667 -5.664 -14.552 -0.232 1.00 3.23 H new ATOM 0 HB3 ARG B 667 -5.012 -16.145 -0.557 1.00 3.23 H new ATOM 0 HG2 ARG B 667 -3.914 -15.378 -2.570 1.00 12.32 H new ATOM 0 HG3 ARG B 667 -4.748 -13.838 -2.512 1.00 12.32 H new ATOM 0 HD2 ARG B 667 -2.509 -13.491 -1.681 1.00 30.45 H new ATOM 0 HD3 ARG B 667 -3.611 -13.341 -0.327 1.00 30.45 H new ATOM 0 HE ARG B 667 -2.695 -15.261 0.647 1.00 34.10 H new ATOM 0 HH11 ARG B 667 -1.643 -14.919 -2.705 1.00 44.41 H new ATOM 0 HH12 ARG B 667 -0.427 -16.194 -2.575 1.00 44.41 H new ATOM 0 HH21 ARG B 667 -1.133 -16.899 0.806 1.00 53.23 H new ATOM 0 HH22 ARG B 667 -0.139 -17.310 -0.596 1.00 53.23 H new ATOM 1165 N GLY B 668 -8.053 -16.172 0.105 1.00 13.04 N ATOM 1166 CA GLY B 668 -8.857 -17.051 0.934 1.00 32.24 C ATOM 1167 C GLY B 668 -10.140 -17.479 0.251 1.00 3.32 C ATOM 1168 O GLY B 668 -10.720 -18.510 0.593 1.00 53.30 O ATOM 0 H GLY B 668 -7.962 -15.218 0.454 1.00 13.04 H new ATOM 0 HA2 GLY B 668 -8.274 -17.935 1.192 1.00 32.24 H new ATOM 0 HA3 GLY B 668 -9.098 -16.544 1.868 1.00 32.24 H new