USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 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 -179:sc= 0 (180deg=-0.00188) USER MOD Single : A 658 MET CE :methyl -148:sc= -2 (180deg=-4.15!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.17 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 31:sc= 0.0553 USER MOD Single : B 641 HIS : no HD1:sc= -0.433 K(o=-0.43,f=-1.3) USER MOD Single : B 643 THR OG1 : rot 87:sc= 0.369 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 68:sc= 0.472 USER MOD Single : B 657 MET CE :methyl -124:sc= -0.0472 (180deg=-2.62!) USER MOD Single : B 658 MET CE :methyl -149:sc= -1.98 (180deg=-4.06!) USER MOD Single : B 662 THR OG1 : rot 83:sc= 1.14 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.002 4.460 0.644 1.00 42.01 N ATOM 261 CA VAL A 654 6.006 3.422 0.845 1.00 41.24 C ATOM 262 C VAL A 654 5.354 2.062 1.067 1.00 13.35 C ATOM 263 O VAL A 654 5.863 1.037 0.615 1.00 73.44 O ATOM 264 CB VAL A 654 6.914 3.745 2.047 1.00 21.24 C ATOM 265 CG1 VAL A 654 7.928 2.633 2.264 1.00 54.00 C ATOM 266 CG2 VAL A 654 7.612 5.082 1.842 1.00 40.33 C ATOM 0 HA VAL A 654 6.612 3.388 -0.061 1.00 41.24 H new ATOM 0 HB VAL A 654 6.294 3.817 2.940 1.00 21.24 H new ATOM 0 HG11 VAL A 654 8.560 2.879 3.117 1.00 54.00 H new ATOM 0 HG12 VAL A 654 7.405 1.696 2.458 1.00 54.00 H new ATOM 0 HG13 VAL A 654 8.546 2.526 1.373 1.00 54.00 H new ATOM 0 HG21 VAL A 654 8.249 5.295 2.700 1.00 40.33 H new ATOM 0 HG22 VAL A 654 8.221 5.040 0.939 1.00 40.33 H new ATOM 0 HG23 VAL A 654 6.866 5.870 1.740 1.00 40.33 H new ATOM 276 N ILE A 655 4.224 2.062 1.766 1.00 52.33 N ATOM 277 CA ILE A 655 3.500 0.827 2.046 1.00 34.31 C ATOM 278 C ILE A 655 2.927 0.224 0.769 1.00 0.31 C ATOM 279 O ILE A 655 3.151 -0.949 0.468 1.00 33.44 O ATOM 280 CB ILE A 655 2.355 1.061 3.050 1.00 64.23 C ATOM 281 CG1 ILE A 655 2.917 1.485 4.408 1.00 31.21 C ATOM 282 CG2 ILE A 655 1.509 -0.195 3.189 1.00 4.04 C ATOM 283 CD1 ILE A 655 1.951 2.307 5.231 1.00 14.30 C ATOM 0 H ILE A 655 3.790 2.902 2.149 1.00 52.33 H new ATOM 0 HA ILE A 655 4.218 0.132 2.482 1.00 34.31 H new ATOM 0 HB ILE A 655 1.720 1.864 2.675 1.00 64.23 H new ATOM 0 HG12 ILE A 655 3.195 0.594 4.971 1.00 31.21 H new ATOM 0 HG13 ILE A 655 3.829 2.061 4.251 1.00 31.21 H new ATOM 0 HG21 ILE A 655 0.704 -0.015 3.902 1.00 4.04 H new ATOM 0 HG22 ILE A 655 1.084 -0.456 2.220 1.00 4.04 H new ATOM 0 HG23 ILE A 655 2.132 -1.016 3.545 1.00 4.04 H new ATOM 0 HD11 ILE A 655 2.416 2.572 6.180 1.00 14.30 H new ATOM 0 HD12 ILE A 655 1.692 3.216 4.688 1.00 14.30 H new ATOM 0 HD13 ILE A 655 1.048 1.727 5.419 1.00 14.30 H new ATOM 295 N PHE A 656 2.185 1.033 0.019 1.00 33.42 N ATOM 296 CA PHE A 656 1.580 0.580 -1.228 1.00 13.13 C ATOM 297 C PHE A 656 2.645 0.085 -2.201 1.00 11.30 C ATOM 298 O PHE A 656 2.458 -0.924 -2.881 1.00 65.41 O ATOM 299 CB PHE A 656 0.774 1.711 -1.868 1.00 43.41 C ATOM 300 CG PHE A 656 0.372 1.432 -3.289 1.00 52.33 C ATOM 301 CD1 PHE A 656 -0.046 0.166 -3.667 1.00 24.03 C ATOM 302 CD2 PHE A 656 0.414 2.434 -4.244 1.00 64.14 C ATOM 303 CE1 PHE A 656 -0.416 -0.094 -4.973 1.00 20.02 C ATOM 304 CE2 PHE A 656 0.045 2.179 -5.552 1.00 34.20 C ATOM 305 CZ PHE A 656 -0.371 0.914 -5.917 1.00 31.22 C ATOM 0 H PHE A 656 1.988 2.006 0.254 1.00 33.42 H new ATOM 0 HA PHE A 656 0.911 -0.249 -0.998 1.00 13.13 H new ATOM 0 HB2 PHE A 656 -0.122 1.889 -1.274 1.00 43.41 H new ATOM 0 HB3 PHE A 656 1.363 2.628 -1.839 1.00 43.41 H new ATOM 0 HD1 PHE A 656 -0.083 -0.626 -2.933 1.00 24.03 H new ATOM 0 HD2 PHE A 656 0.738 3.425 -3.964 1.00 64.14 H new ATOM 0 HE1 PHE A 656 -0.740 -1.085 -5.256 1.00 20.02 H new ATOM 0 HE2 PHE A 656 0.082 2.969 -6.288 1.00 34.20 H new ATOM 0 HZ PHE A 656 -0.661 0.713 -6.938 1.00 31.22 H new ATOM 315 N MET A 657 3.762 0.802 -2.261 1.00 64.55 N ATOM 316 CA MET A 657 4.858 0.436 -3.151 1.00 3.22 C ATOM 317 C MET A 657 5.566 -0.821 -2.654 1.00 33.15 C ATOM 318 O MET A 657 5.692 -1.804 -3.383 1.00 1.44 O ATOM 319 CB MET A 657 5.859 1.588 -3.265 1.00 43.31 C ATOM 320 CG MET A 657 5.293 2.817 -3.959 1.00 75.35 C ATOM 321 SD MET A 657 6.571 3.820 -4.742 1.00 10.34 S ATOM 322 CE MET A 657 7.481 4.390 -3.309 1.00 54.23 C ATOM 0 H MET A 657 3.932 1.640 -1.704 1.00 64.55 H new ATOM 0 HA MET A 657 4.439 0.230 -4.136 1.00 3.22 H new ATOM 0 HB2 MET A 657 6.195 1.867 -2.266 1.00 43.31 H new ATOM 0 HB3 MET A 657 6.737 1.243 -3.812 1.00 43.31 H new ATOM 0 HG2 MET A 657 4.570 2.504 -4.712 1.00 75.35 H new ATOM 0 HG3 MET A 657 4.754 3.424 -3.232 1.00 75.35 H new ATOM 0 HE1 MET A 657 8.296 5.039 -3.630 1.00 54.23 H new ATOM 0 HE2 MET A 657 6.813 4.945 -2.651 1.00 54.23 H new ATOM 0 HE3 MET A 657 7.889 3.533 -2.773 1.00 54.23 H new ATOM 332 N MET A 658 6.026 -0.781 -1.407 1.00 25.41 N ATOM 333 CA MET A 658 6.721 -1.917 -0.814 1.00 14.52 C ATOM 334 C MET A 658 5.848 -3.167 -0.850 1.00 42.10 C ATOM 335 O MET A 658 6.270 -4.217 -1.335 1.00 51.21 O ATOM 336 CB MET A 658 7.118 -1.601 0.630 1.00 34.41 C ATOM 337 CG MET A 658 8.329 -0.687 0.741 1.00 41.52 C ATOM 338 SD MET A 658 9.072 -0.715 2.383 1.00 52.55 S ATOM 339 CE MET A 658 7.611 -0.642 3.417 1.00 1.22 C ATOM 0 H MET A 658 5.930 0.025 -0.789 1.00 25.41 H new ATOM 0 HA MET A 658 7.621 -2.106 -1.399 1.00 14.52 H new ATOM 0 HB2 MET A 658 6.273 -1.135 1.137 1.00 34.41 H new ATOM 0 HB3 MET A 658 7.328 -2.534 1.153 1.00 34.41 H new ATOM 0 HG2 MET A 658 9.074 -0.987 0.004 1.00 41.52 H new ATOM 0 HG3 MET A 658 8.033 0.333 0.498 1.00 41.52 H new ATOM 0 HE1 MET A 658 7.842 -0.104 4.336 1.00 1.22 H new ATOM 0 HE2 MET A 658 6.814 -0.124 2.884 1.00 1.22 H new ATOM 0 HE3 MET A 658 7.287 -1.654 3.661 1.00 1.22 H new ATOM 349 N LEU A 659 4.629 -3.048 -0.334 1.00 22.31 N ATOM 350 CA LEU A 659 3.697 -4.169 -0.308 1.00 3.11 C ATOM 351 C LEU A 659 3.494 -4.741 -1.707 1.00 45.33 C ATOM 352 O LEU A 659 3.609 -5.947 -1.918 1.00 40.43 O ATOM 353 CB LEU A 659 2.352 -3.727 0.274 1.00 75.22 C ATOM 354 CG LEU A 659 2.329 -3.457 1.779 1.00 60.43 C ATOM 355 CD1 LEU A 659 0.911 -3.178 2.249 1.00 12.20 C ATOM 356 CD2 LEU A 659 2.925 -4.632 2.541 1.00 33.21 C ATOM 0 H LEU A 659 4.264 -2.186 0.072 1.00 22.31 H new ATOM 0 HA LEU A 659 4.122 -4.948 0.325 1.00 3.11 H new ATOM 0 HB2 LEU A 659 2.035 -2.821 -0.242 1.00 75.22 H new ATOM 0 HB3 LEU A 659 1.612 -4.496 0.052 1.00 75.22 H new ATOM 0 HG LEU A 659 2.936 -2.574 1.980 1.00 60.43 H new ATOM 0 HD11 LEU A 659 0.914 -2.988 3.322 1.00 12.20 H new ATOM 0 HD12 LEU A 659 0.520 -2.305 1.727 1.00 12.20 H new ATOM 0 HD13 LEU A 659 0.280 -4.041 2.035 1.00 12.20 H new ATOM 0 HD21 LEU A 659 2.900 -4.422 3.610 1.00 33.21 H new ATOM 0 HD22 LEU A 659 2.345 -5.532 2.334 1.00 33.21 H new ATOM 0 HD23 LEU A 659 3.957 -4.785 2.225 1.00 33.21 H new ATOM 368 N GLY A 660 3.192 -3.866 -2.661 1.00 21.24 N ATOM 369 CA GLY A 660 2.979 -4.303 -4.029 1.00 33.20 C ATOM 370 C GLY A 660 4.205 -4.968 -4.622 1.00 73.41 C ATOM 371 O GLY A 660 4.122 -6.066 -5.170 1.00 12.12 O ATOM 0 H GLY A 660 3.091 -2.862 -2.511 1.00 21.24 H new ATOM 0 HA2 GLY A 660 2.141 -5.000 -4.058 1.00 33.20 H new ATOM 0 HA3 GLY A 660 2.702 -3.446 -4.642 1.00 33.20 H new ATOM 375 N GLY A 661 5.350 -4.299 -4.513 1.00 65.33 N ATOM 376 CA GLY A 661 6.583 -4.847 -5.050 1.00 3.03 C ATOM 377 C GLY A 661 7.029 -6.097 -4.319 1.00 11.45 C ATOM 378 O GLY A 661 7.615 -7.000 -4.915 1.00 61.01 O ATOM 0 H GLY A 661 5.446 -3.389 -4.063 1.00 65.33 H new ATOM 0 HA2 GLY A 661 6.445 -5.078 -6.106 1.00 3.03 H new ATOM 0 HA3 GLY A 661 7.369 -4.094 -4.988 1.00 3.03 H new ATOM 382 N THR A 662 6.751 -6.151 -3.020 1.00 54.44 N ATOM 383 CA THR A 662 7.129 -7.298 -2.204 1.00 74.04 C ATOM 384 C THR A 662 6.241 -8.501 -2.501 1.00 70.30 C ATOM 385 O THR A 662 6.733 -9.588 -2.806 1.00 15.30 O ATOM 386 CB THR A 662 7.045 -6.972 -0.701 1.00 23.33 C ATOM 387 OG1 THR A 662 8.010 -5.969 -0.363 1.00 70.24 O ATOM 388 CG2 THR A 662 7.285 -8.218 0.138 1.00 71.51 C ATOM 0 H THR A 662 6.265 -5.413 -2.510 1.00 54.44 H new ATOM 0 HA THR A 662 8.161 -7.539 -2.459 1.00 74.04 H new ATOM 0 HB THR A 662 6.043 -6.598 -0.488 1.00 23.33 H new ATOM 0 HG1 THR A 662 7.672 -5.088 -0.627 1.00 70.24 H new ATOM 0 HG21 THR A 662 7.221 -7.962 1.196 1.00 71.51 H new ATOM 0 HG22 THR A 662 6.531 -8.968 -0.101 1.00 71.51 H new ATOM 0 HG23 THR A 662 8.276 -8.618 -0.079 1.00 71.51 H new ATOM 396 N PHE A 663 4.931 -8.300 -2.412 1.00 44.52 N ATOM 397 CA PHE A 663 3.974 -9.370 -2.671 1.00 24.44 C ATOM 398 C PHE A 663 4.227 -10.007 -4.035 1.00 52.40 C ATOM 399 O PHE A 663 4.407 -11.221 -4.141 1.00 42.30 O ATOM 400 CB PHE A 663 2.544 -8.829 -2.607 1.00 14.31 C ATOM 401 CG PHE A 663 1.550 -9.826 -2.083 1.00 30.23 C ATOM 402 CD1 PHE A 663 1.446 -11.084 -2.653 1.00 44.31 C ATOM 403 CD2 PHE A 663 0.719 -9.504 -1.022 1.00 43.34 C ATOM 404 CE1 PHE A 663 0.532 -12.005 -2.173 1.00 24.15 C ATOM 405 CE2 PHE A 663 -0.196 -10.420 -0.539 1.00 12.24 C ATOM 406 CZ PHE A 663 -0.291 -11.671 -1.115 1.00 25.11 C ATOM 0 H PHE A 663 4.507 -7.406 -2.163 1.00 44.52 H new ATOM 0 HA PHE A 663 4.102 -10.133 -1.903 1.00 24.44 H new ATOM 0 HB2 PHE A 663 2.527 -7.943 -1.972 1.00 14.31 H new ATOM 0 HB3 PHE A 663 2.238 -8.513 -3.604 1.00 14.31 H new ATOM 0 HD1 PHE A 663 2.086 -11.349 -3.482 1.00 44.31 H new ATOM 0 HD2 PHE A 663 0.787 -8.527 -0.568 1.00 43.34 H new ATOM 0 HE1 PHE A 663 0.462 -12.983 -2.625 1.00 24.15 H new ATOM 0 HE2 PHE A 663 -0.837 -10.157 0.289 1.00 12.24 H new ATOM 0 HZ PHE A 663 -1.007 -12.387 -0.739 1.00 25.11 H new ATOM 416 N LEU A 664 4.240 -9.180 -5.075 1.00 10.52 N ATOM 417 CA LEU A 664 4.470 -9.662 -6.432 1.00 23.31 C ATOM 418 C LEU A 664 5.813 -10.377 -6.535 1.00 74.34 C ATOM 419 O LEU A 664 5.893 -11.503 -7.026 1.00 2.40 O ATOM 420 CB LEU A 664 4.421 -8.497 -7.422 1.00 45.33 C ATOM 421 CG LEU A 664 3.071 -7.795 -7.566 1.00 20.44 C ATOM 422 CD1 LEU A 664 3.061 -6.903 -8.798 1.00 23.43 C ATOM 423 CD2 LEU A 664 1.943 -8.815 -7.635 1.00 22.25 C ATOM 0 H LEU A 664 4.094 -8.173 -5.004 1.00 10.52 H new ATOM 0 HA LEU A 664 3.682 -10.373 -6.678 1.00 23.31 H new ATOM 0 HB2 LEU A 664 5.162 -7.757 -7.119 1.00 45.33 H new ATOM 0 HB3 LEU A 664 4.722 -8.867 -8.402 1.00 45.33 H new ATOM 0 HG LEU A 664 2.914 -7.169 -6.688 1.00 20.44 H new ATOM 0 HD11 LEU A 664 2.092 -6.412 -8.884 1.00 23.43 H new ATOM 0 HD12 LEU A 664 3.843 -6.149 -8.708 1.00 23.43 H new ATOM 0 HD13 LEU A 664 3.241 -7.508 -9.687 1.00 23.43 H new ATOM 0 HD21 LEU A 664 0.990 -8.297 -7.737 1.00 22.25 H new ATOM 0 HD22 LEU A 664 2.095 -9.468 -8.494 1.00 22.25 H new ATOM 0 HD23 LEU A 664 1.936 -9.412 -6.723 1.00 22.25 H new ATOM 435 N TYR A 665 6.866 -9.716 -6.067 1.00 71.44 N ATOM 436 CA TYR A 665 8.207 -10.288 -6.107 1.00 21.24 C ATOM 437 C TYR A 665 8.245 -11.638 -5.398 1.00 21.02 C ATOM 438 O TYR A 665 8.823 -12.600 -5.903 1.00 40.42 O ATOM 439 CB TYR A 665 9.212 -9.332 -5.461 1.00 4.01 C ATOM 440 CG TYR A 665 10.538 -9.978 -5.133 1.00 60.35 C ATOM 441 CD1 TYR A 665 10.746 -10.599 -3.908 1.00 41.53 C ATOM 442 CD2 TYR A 665 11.584 -9.967 -6.048 1.00 40.14 C ATOM 443 CE1 TYR A 665 11.957 -11.192 -3.603 1.00 64.51 C ATOM 444 CE2 TYR A 665 12.797 -10.557 -5.752 1.00 62.14 C ATOM 445 CZ TYR A 665 12.979 -11.168 -4.529 1.00 24.01 C ATOM 446 OH TYR A 665 14.187 -11.756 -4.231 1.00 35.15 O ATOM 0 H TYR A 665 6.817 -8.784 -5.656 1.00 71.44 H new ATOM 0 HA TYR A 665 8.479 -10.439 -7.152 1.00 21.24 H new ATOM 0 HB2 TYR A 665 9.384 -8.491 -6.133 1.00 4.01 H new ATOM 0 HB3 TYR A 665 8.779 -8.927 -4.547 1.00 4.01 H new ATOM 0 HD1 TYR A 665 9.948 -10.619 -3.181 1.00 41.53 H new ATOM 0 HD2 TYR A 665 11.446 -9.489 -7.007 1.00 40.14 H new ATOM 0 HE1 TYR A 665 12.102 -11.671 -2.646 1.00 64.51 H new ATOM 0 HE2 TYR A 665 13.599 -10.540 -6.475 1.00 62.14 H new ATOM 0 HH TYR A 665 14.798 -11.652 -4.990 1.00 35.15 H new ATOM 456 N TRP A 666 7.624 -11.700 -4.226 1.00 43.04 N ATOM 457 CA TRP A 666 7.585 -12.933 -3.447 1.00 53.13 C ATOM 458 C TRP A 666 6.856 -14.035 -4.207 1.00 4.41 C ATOM 459 O TRP A 666 7.375 -15.139 -4.370 1.00 61.32 O ATOM 460 CB TRP A 666 6.902 -12.688 -2.100 1.00 63.30 C ATOM 461 CG TRP A 666 7.498 -13.484 -0.979 1.00 73.04 C ATOM 462 CD1 TRP A 666 8.619 -13.178 -0.261 1.00 42.13 C ATOM 463 CD2 TRP A 666 7.005 -14.719 -0.449 1.00 12.10 C ATOM 464 NE1 TRP A 666 8.852 -14.149 0.682 1.00 34.01 N ATOM 465 CE2 TRP A 666 7.875 -15.104 0.589 1.00 70.14 C ATOM 466 CE3 TRP A 666 5.911 -15.536 -0.748 1.00 2.44 C ATOM 467 CZ2 TRP A 666 7.686 -16.270 1.325 1.00 14.44 C ATOM 468 CZ3 TRP A 666 5.723 -16.693 -0.016 1.00 32.34 C ATOM 469 CH2 TRP A 666 6.607 -17.051 1.012 1.00 3.21 C ATOM 0 H TRP A 666 7.141 -10.912 -3.794 1.00 43.04 H new ATOM 0 HA TRP A 666 8.612 -13.256 -3.273 1.00 53.13 H new ATOM 0 HB2 TRP A 666 6.965 -11.627 -1.856 1.00 63.30 H new ATOM 0 HB3 TRP A 666 5.843 -12.933 -2.187 1.00 63.30 H new ATOM 0 HD1 TRP A 666 9.232 -12.302 -0.412 1.00 42.13 H new ATOM 0 HE1 TRP A 666 9.627 -14.157 1.345 1.00 34.01 H new ATOM 0 HE3 TRP A 666 5.225 -15.268 -1.537 1.00 2.44 H new ATOM 0 HZ2 TRP A 666 8.367 -16.549 2.115 1.00 14.44 H new ATOM 0 HZ3 TRP A 666 4.881 -17.332 -0.239 1.00 32.34 H new ATOM 0 HH2 TRP A 666 6.433 -17.961 1.567 1.00 3.21 H new ATOM 710 N THR B 640 -7.808 25.601 1.389 1.00 52.24 N ATOM 711 CA THR B 640 -7.913 25.250 -0.022 1.00 41.42 C ATOM 712 C THR B 640 -6.977 24.100 -0.374 1.00 23.41 C ATOM 713 O THR B 640 -7.393 23.107 -0.973 1.00 14.13 O ATOM 714 CB THR B 640 -7.592 26.456 -0.925 1.00 42.14 C ATOM 715 OG1 THR B 640 -8.508 27.524 -0.662 1.00 14.00 O ATOM 716 CG2 THR B 640 -7.669 26.066 -2.395 1.00 54.11 C ATOM 0 HA THR B 640 -8.943 24.940 -0.196 1.00 41.42 H new ATOM 0 HB THR B 640 -6.577 26.787 -0.704 1.00 42.14 H new ATOM 0 HG1 THR B 640 -8.780 27.497 0.279 1.00 14.00 H new ATOM 0 HG21 THR B 640 -7.439 26.933 -3.014 1.00 54.11 H new ATOM 0 HG22 THR B 640 -6.950 25.273 -2.599 1.00 54.11 H new ATOM 0 HG23 THR B 640 -8.674 25.712 -2.625 1.00 54.11 H new ATOM 724 N HIS B 641 -5.708 24.241 0.000 1.00 3.13 N ATOM 725 CA HIS B 641 -4.711 23.212 -0.277 1.00 1.25 C ATOM 726 C HIS B 641 -5.048 21.919 0.459 1.00 44.53 C ATOM 727 O HIS B 641 -4.466 20.868 0.186 1.00 71.41 O ATOM 728 CB HIS B 641 -3.321 23.697 0.132 1.00 25.23 C ATOM 729 CG HIS B 641 -3.097 23.700 1.612 1.00 1.10 C ATOM 730 ND1 HIS B 641 -2.792 22.562 2.329 1.00 13.14 N ATOM 731 CD2 HIS B 641 -3.135 24.711 2.512 1.00 21.41 C ATOM 732 CE1 HIS B 641 -2.653 22.873 3.606 1.00 45.34 C ATOM 733 NE2 HIS B 641 -2.856 24.171 3.743 1.00 60.31 N ATOM 0 H HIS B 641 -5.347 25.056 0.495 1.00 3.13 H new ATOM 0 HA HIS B 641 -4.717 23.013 -1.349 1.00 1.25 H new ATOM 0 HB2 HIS B 641 -2.571 23.062 -0.339 1.00 25.23 H new ATOM 0 HB3 HIS B 641 -3.170 24.706 -0.252 1.00 25.23 H new ATOM 0 HD2 HIS B 641 -3.346 25.749 2.301 1.00 21.41 H new ATOM 0 HE1 HIS B 641 -2.414 22.183 4.402 1.00 45.34 H new ATOM 0 HE2 HIS B 641 -2.813 24.688 4.621 1.00 60.31 H new ATOM 741 N LEU B 642 -5.990 22.002 1.392 1.00 73.33 N ATOM 742 CA LEU B 642 -6.403 20.838 2.168 1.00 73.21 C ATOM 743 C LEU B 642 -7.187 19.857 1.303 1.00 64.33 C ATOM 744 O LEU B 642 -7.126 18.644 1.508 1.00 41.40 O ATOM 745 CB LEU B 642 -7.253 21.273 3.364 1.00 52.24 C ATOM 746 CG LEU B 642 -6.483 21.744 4.599 1.00 64.14 C ATOM 747 CD1 LEU B 642 -7.331 22.699 5.424 1.00 53.54 C ATOM 748 CD2 LEU B 642 -6.044 20.554 5.439 1.00 61.00 C ATOM 0 H LEU B 642 -6.482 22.863 1.629 1.00 73.33 H new ATOM 0 HA LEU B 642 -5.505 20.337 2.531 1.00 73.21 H new ATOM 0 HB2 LEU B 642 -7.912 22.079 3.042 1.00 52.24 H new ATOM 0 HB3 LEU B 642 -7.890 20.438 3.654 1.00 52.24 H new ATOM 0 HG LEU B 642 -5.592 22.277 4.267 1.00 64.14 H new ATOM 0 HD11 LEU B 642 -6.767 23.024 6.298 1.00 53.54 H new ATOM 0 HD12 LEU B 642 -7.594 23.567 4.819 1.00 53.54 H new ATOM 0 HD13 LEU B 642 -8.240 22.192 5.747 1.00 53.54 H new ATOM 0 HD21 LEU B 642 -5.498 20.908 6.313 1.00 61.00 H new ATOM 0 HD22 LEU B 642 -6.921 19.993 5.762 1.00 61.00 H new ATOM 0 HD23 LEU B 642 -5.398 19.908 4.845 1.00 61.00 H new ATOM 760 N THR B 643 -7.923 20.390 0.332 1.00 62.35 N ATOM 761 CA THR B 643 -8.717 19.562 -0.566 1.00 41.43 C ATOM 762 C THR B 643 -7.838 18.584 -1.337 1.00 52.41 C ATOM 763 O THR B 643 -8.052 17.373 -1.291 1.00 41.21 O ATOM 764 CB THR B 643 -9.510 20.421 -1.569 1.00 21.24 C ATOM 765 OG1 THR B 643 -9.993 21.606 -0.925 1.00 71.54 O ATOM 766 CG2 THR B 643 -10.680 19.640 -2.147 1.00 11.21 C ATOM 0 H THR B 643 -7.985 21.391 0.148 1.00 62.35 H new ATOM 0 HA THR B 643 -9.416 19.004 0.057 1.00 41.43 H new ATOM 0 HB THR B 643 -8.841 20.697 -2.384 1.00 21.24 H new ATOM 0 HG1 THR B 643 -9.307 22.304 -0.967 1.00 71.54 H new ATOM 0 HG21 THR B 643 -11.224 20.268 -2.852 1.00 11.21 H new ATOM 0 HG22 THR B 643 -10.307 18.755 -2.662 1.00 11.21 H new ATOM 0 HG23 THR B 643 -11.348 19.336 -1.341 1.00 11.21 H new ATOM 774 N MET B 644 -6.847 19.117 -2.044 1.00 35.51 N ATOM 775 CA MET B 644 -5.933 18.290 -2.822 1.00 21.11 C ATOM 776 C MET B 644 -5.144 17.349 -1.916 1.00 3.03 C ATOM 777 O MET B 644 -5.057 16.150 -2.178 1.00 74.31 O ATOM 778 CB MET B 644 -4.971 19.170 -3.624 1.00 0.24 C ATOM 779 CG MET B 644 -5.658 19.999 -4.696 1.00 64.31 C ATOM 780 SD MET B 644 -5.829 19.111 -6.257 1.00 25.23 S ATOM 781 CE MET B 644 -5.212 20.334 -7.412 1.00 71.41 C ATOM 0 H MET B 644 -6.657 20.118 -2.094 1.00 35.51 H new ATOM 0 HA MET B 644 -6.526 17.689 -3.512 1.00 21.11 H new ATOM 0 HB2 MET B 644 -4.446 19.838 -2.940 1.00 0.24 H new ATOM 0 HB3 MET B 644 -4.217 18.537 -4.093 1.00 0.24 H new ATOM 0 HG2 MET B 644 -6.645 20.298 -4.342 1.00 64.31 H new ATOM 0 HG3 MET B 644 -5.089 20.914 -4.863 1.00 64.31 H new ATOM 0 HE1 MET B 644 -5.254 19.932 -8.424 1.00 71.41 H new ATOM 0 HE2 MET B 644 -5.826 21.233 -7.353 1.00 71.41 H new ATOM 0 HE3 MET B 644 -4.180 20.582 -7.163 1.00 71.41 H new ATOM 791 N ALA B 645 -4.573 17.902 -0.852 1.00 71.22 N ATOM 792 CA ALA B 645 -3.793 17.112 0.093 1.00 34.11 C ATOM 793 C ALA B 645 -4.631 15.986 0.689 1.00 2.32 C ATOM 794 O ALA B 645 -4.155 14.861 0.849 1.00 2.31 O ATOM 795 CB ALA B 645 -3.240 18.002 1.196 1.00 13.50 C ATOM 0 H ALA B 645 -4.636 18.894 -0.622 1.00 71.22 H new ATOM 0 HA ALA B 645 -2.960 16.663 -0.447 1.00 34.11 H new ATOM 0 HB1 ALA B 645 -2.660 17.398 1.894 1.00 13.50 H new ATOM 0 HB2 ALA B 645 -2.599 18.768 0.759 1.00 13.50 H new ATOM 0 HB3 ALA B 645 -4.064 18.479 1.727 1.00 13.50 H new ATOM 801 N LEU B 646 -5.881 16.295 1.018 1.00 72.10 N ATOM 802 CA LEU B 646 -6.786 15.308 1.597 1.00 33.15 C ATOM 803 C LEU B 646 -7.018 14.150 0.634 1.00 42.15 C ATOM 804 O LEU B 646 -7.012 12.984 1.033 1.00 21.44 O ATOM 805 CB LEU B 646 -8.120 15.962 1.958 1.00 4.32 C ATOM 806 CG LEU B 646 -8.191 16.635 3.329 1.00 73.22 C ATOM 807 CD1 LEU B 646 -9.207 17.766 3.318 1.00 53.32 C ATOM 808 CD2 LEU B 646 -8.535 15.617 4.407 1.00 64.20 C ATOM 0 H LEU B 646 -6.291 17.221 0.894 1.00 72.10 H new ATOM 0 HA LEU B 646 -6.324 14.915 2.502 1.00 33.15 H new ATOM 0 HB2 LEU B 646 -8.353 16.707 1.198 1.00 4.32 H new ATOM 0 HB3 LEU B 646 -8.899 15.201 1.909 1.00 4.32 H new ATOM 0 HG LEU B 646 -7.212 17.057 3.555 1.00 73.22 H new ATOM 0 HD11 LEU B 646 -9.243 18.232 4.303 1.00 53.32 H new ATOM 0 HD12 LEU B 646 -8.917 18.509 2.575 1.00 53.32 H new ATOM 0 HD13 LEU B 646 -10.191 17.369 3.069 1.00 53.32 H new ATOM 0 HD21 LEU B 646 -8.581 16.114 5.376 1.00 64.20 H new ATOM 0 HD22 LEU B 646 -9.502 15.165 4.185 1.00 64.20 H new ATOM 0 HD23 LEU B 646 -7.769 14.842 4.433 1.00 64.20 H new ATOM 820 N THR B 647 -7.219 14.476 -0.639 1.00 41.12 N ATOM 821 CA THR B 647 -7.452 13.463 -1.660 1.00 72.33 C ATOM 822 C THR B 647 -6.264 12.514 -1.774 1.00 2.20 C ATOM 823 O THR B 647 -6.435 11.298 -1.862 1.00 14.01 O ATOM 824 CB THR B 647 -7.717 14.102 -3.037 1.00 35.12 C ATOM 825 OG1 THR B 647 -8.832 14.997 -2.955 1.00 13.14 O ATOM 826 CG2 THR B 647 -7.992 13.035 -4.085 1.00 25.14 C ATOM 0 H THR B 647 -7.225 15.435 -0.987 1.00 41.12 H new ATOM 0 HA THR B 647 -8.334 12.902 -1.352 1.00 72.33 H new ATOM 0 HB THR B 647 -6.827 14.657 -3.333 1.00 35.12 H new ATOM 0 HG1 THR B 647 -8.593 15.768 -2.399 1.00 13.14 H new ATOM 0 HG21 THR B 647 -8.176 13.510 -5.048 1.00 25.14 H new ATOM 0 HG22 THR B 647 -7.130 12.373 -4.166 1.00 25.14 H new ATOM 0 HG23 THR B 647 -8.868 12.455 -3.793 1.00 25.14 H new ATOM 834 N VAL B 648 -5.060 13.077 -1.771 1.00 2.52 N ATOM 835 CA VAL B 648 -3.843 12.280 -1.871 1.00 71.13 C ATOM 836 C VAL B 648 -3.730 11.301 -0.708 1.00 31.41 C ATOM 837 O VAL B 648 -3.511 10.106 -0.909 1.00 62.23 O ATOM 838 CB VAL B 648 -2.588 13.173 -1.901 1.00 5.41 C ATOM 839 CG1 VAL B 648 -1.327 12.323 -1.899 1.00 51.20 C ATOM 840 CG2 VAL B 648 -2.618 14.094 -3.111 1.00 4.20 C ATOM 0 H VAL B 648 -4.901 14.082 -1.700 1.00 2.52 H new ATOM 0 HA VAL B 648 -3.905 11.723 -2.806 1.00 71.13 H new ATOM 0 HB VAL B 648 -2.582 13.791 -1.003 1.00 5.41 H new ATOM 0 HG11 VAL B 648 -0.451 12.971 -1.920 1.00 51.20 H new ATOM 0 HG12 VAL B 648 -1.303 11.710 -0.998 1.00 51.20 H new ATOM 0 HG13 VAL B 648 -1.322 11.677 -2.777 1.00 51.20 H new ATOM 0 HG21 VAL B 648 -1.724 14.717 -3.116 1.00 4.20 H new ATOM 0 HG22 VAL B 648 -2.649 13.497 -4.022 1.00 4.20 H new ATOM 0 HG23 VAL B 648 -3.503 14.729 -3.063 1.00 4.20 H new ATOM 850 N ILE B 649 -3.880 11.816 0.507 1.00 52.15 N ATOM 851 CA ILE B 649 -3.795 10.986 1.703 1.00 50.33 C ATOM 852 C ILE B 649 -4.854 9.887 1.686 1.00 31.24 C ATOM 853 O ILE B 649 -4.550 8.716 1.907 1.00 50.34 O ATOM 854 CB ILE B 649 -3.963 11.824 2.984 1.00 23.42 C ATOM 855 CG1 ILE B 649 -2.857 12.878 3.078 1.00 41.21 C ATOM 856 CG2 ILE B 649 -3.953 10.926 4.211 1.00 63.03 C ATOM 857 CD1 ILE B 649 -2.959 13.753 4.307 1.00 3.12 C ATOM 0 H ILE B 649 -4.061 12.803 0.690 1.00 52.15 H new ATOM 0 HA ILE B 649 -2.803 10.533 1.702 1.00 50.33 H new ATOM 0 HB ILE B 649 -4.924 12.336 2.942 1.00 23.42 H new ATOM 0 HG12 ILE B 649 -1.889 12.378 3.078 1.00 41.21 H new ATOM 0 HG13 ILE B 649 -2.891 13.508 2.189 1.00 41.21 H new ATOM 0 HG21 ILE B 649 -4.073 11.534 5.108 1.00 63.03 H new ATOM 0 HG22 ILE B 649 -4.773 10.211 4.145 1.00 63.03 H new ATOM 0 HG23 ILE B 649 -3.006 10.389 4.261 1.00 63.03 H new ATOM 0 HD11 ILE B 649 -2.143 14.476 4.308 1.00 3.12 H new ATOM 0 HD12 ILE B 649 -3.912 14.281 4.299 1.00 3.12 H new ATOM 0 HD13 ILE B 649 -2.895 13.133 5.201 1.00 3.12 H new ATOM 869 N ALA B 650 -6.097 10.276 1.420 1.00 50.15 N ATOM 870 CA ALA B 650 -7.199 9.324 1.370 1.00 12.24 C ATOM 871 C ALA B 650 -6.976 8.282 0.279 1.00 0.45 C ATOM 872 O ALA B 650 -7.209 7.093 0.487 1.00 45.34 O ATOM 873 CB ALA B 650 -8.516 10.054 1.145 1.00 53.31 C ATOM 0 H ALA B 650 -6.365 11.243 1.236 1.00 50.15 H new ATOM 0 HA ALA B 650 -7.242 8.805 2.327 1.00 12.24 H new ATOM 0 HB1 ALA B 650 -9.331 9.331 1.110 1.00 53.31 H new ATOM 0 HB2 ALA B 650 -8.688 10.755 1.962 1.00 53.31 H new ATOM 0 HB3 ALA B 650 -8.473 10.599 0.202 1.00 53.31 H new ATOM 879 N GLY B 651 -6.525 8.739 -0.886 1.00 21.14 N ATOM 880 CA GLY B 651 -6.280 7.834 -1.993 1.00 52.45 C ATOM 881 C GLY B 651 -5.334 6.708 -1.622 1.00 32.13 C ATOM 882 O GLY B 651 -5.636 5.535 -1.845 1.00 52.21 O ATOM 0 H GLY B 651 -6.325 9.720 -1.082 1.00 21.14 H new ATOM 0 HA2 GLY B 651 -7.227 7.413 -2.331 1.00 52.45 H new ATOM 0 HA3 GLY B 651 -5.863 8.394 -2.831 1.00 52.45 H new ATOM 886 N LEU B 652 -4.186 7.065 -1.058 1.00 54.12 N ATOM 887 CA LEU B 652 -3.191 6.076 -0.657 1.00 51.23 C ATOM 888 C LEU B 652 -3.772 5.101 0.363 1.00 62.11 C ATOM 889 O LEU B 652 -3.670 3.884 0.202 1.00 63.41 O ATOM 890 CB LEU B 652 -1.960 6.770 -0.071 1.00 54.51 C ATOM 891 CG LEU B 652 -1.210 7.714 -1.012 1.00 1.55 C ATOM 892 CD1 LEU B 652 -0.114 8.455 -0.262 1.00 21.13 C ATOM 893 CD2 LEU B 652 -0.628 6.944 -2.188 1.00 53.53 C ATOM 0 H LEU B 652 -3.921 8.031 -0.868 1.00 54.12 H new ATOM 0 HA LEU B 652 -2.897 5.514 -1.543 1.00 51.23 H new ATOM 0 HB2 LEU B 652 -2.270 7.336 0.807 1.00 54.51 H new ATOM 0 HB3 LEU B 652 -1.265 6.004 0.273 1.00 54.51 H new ATOM 0 HG LEU B 652 -1.917 8.448 -1.399 1.00 1.55 H new ATOM 0 HD11 LEU B 652 0.409 9.122 -0.947 1.00 21.13 H new ATOM 0 HD12 LEU B 652 -0.556 9.039 0.546 1.00 21.13 H new ATOM 0 HD13 LEU B 652 0.592 7.736 0.154 1.00 21.13 H new ATOM 0 HD21 LEU B 652 -0.098 7.632 -2.847 1.00 53.53 H new ATOM 0 HD22 LEU B 652 0.065 6.187 -1.820 1.00 53.53 H new ATOM 0 HD23 LEU B 652 -1.433 6.460 -2.741 1.00 53.53 H new ATOM 905 N VAL B 653 -4.383 5.643 1.411 1.00 43.43 N ATOM 906 CA VAL B 653 -4.985 4.821 2.455 1.00 71.32 C ATOM 907 C VAL B 653 -5.963 3.812 1.865 1.00 23.44 C ATOM 908 O VAL B 653 -5.877 2.614 2.137 1.00 33.23 O ATOM 909 CB VAL B 653 -5.721 5.686 3.495 1.00 30.03 C ATOM 910 CG1 VAL B 653 -6.562 4.814 4.415 1.00 2.31 C ATOM 911 CG2 VAL B 653 -4.729 6.517 4.295 1.00 72.43 C ATOM 0 H VAL B 653 -4.475 6.648 1.560 1.00 43.43 H new ATOM 0 HA VAL B 653 -4.171 4.288 2.947 1.00 71.32 H new ATOM 0 HB VAL B 653 -6.389 6.367 2.968 1.00 30.03 H new ATOM 0 HG11 VAL B 653 -7.075 5.442 5.143 1.00 2.31 H new ATOM 0 HG12 VAL B 653 -7.298 4.267 3.826 1.00 2.31 H new ATOM 0 HG13 VAL B 653 -5.917 4.107 4.936 1.00 2.31 H new ATOM 0 HG21 VAL B 653 -5.267 7.122 5.025 1.00 72.43 H new ATOM 0 HG22 VAL B 653 -4.034 5.856 4.813 1.00 72.43 H new ATOM 0 HG23 VAL B 653 -4.174 7.170 3.621 1.00 72.43 H new ATOM 921 N VAL B 654 -6.894 4.304 1.053 1.00 54.21 N ATOM 922 CA VAL B 654 -7.890 3.444 0.422 1.00 70.50 C ATOM 923 C VAL B 654 -7.225 2.317 -0.360 1.00 35.01 C ATOM 924 O VAL B 654 -7.727 1.193 -0.395 1.00 74.13 O ATOM 925 CB VAL B 654 -8.801 4.245 -0.527 1.00 52.32 C ATOM 926 CG1 VAL B 654 -9.804 3.325 -1.206 1.00 1.12 C ATOM 927 CG2 VAL B 654 -9.512 5.357 0.230 1.00 72.24 C ATOM 0 H VAL B 654 -6.980 5.293 0.817 1.00 54.21 H new ATOM 0 HA VAL B 654 -8.496 3.019 1.222 1.00 70.50 H new ATOM 0 HB VAL B 654 -8.182 4.701 -1.299 1.00 52.32 H new ATOM 0 HG11 VAL B 654 -10.439 3.908 -1.873 1.00 1.12 H new ATOM 0 HG12 VAL B 654 -9.272 2.568 -1.782 1.00 1.12 H new ATOM 0 HG13 VAL B 654 -10.421 2.839 -0.451 1.00 1.12 H new ATOM 0 HG21 VAL B 654 -10.151 5.913 -0.456 1.00 72.24 H new ATOM 0 HG22 VAL B 654 -10.121 4.925 1.024 1.00 72.24 H new ATOM 0 HG23 VAL B 654 -8.774 6.031 0.665 1.00 72.24 H new ATOM 937 N ILE B 655 -6.094 2.625 -0.985 1.00 50.14 N ATOM 938 CA ILE B 655 -5.360 1.636 -1.766 1.00 2.24 C ATOM 939 C ILE B 655 -4.777 0.550 -0.868 1.00 43.53 C ATOM 940 O ILE B 655 -4.993 -0.641 -1.098 1.00 32.22 O ATOM 941 CB ILE B 655 -4.219 2.288 -2.570 1.00 4.23 C ATOM 942 CG1 ILE B 655 -4.789 3.250 -3.615 1.00 62.30 C ATOM 943 CG2 ILE B 655 -3.364 1.221 -3.235 1.00 40.13 C ATOM 944 CD1 ILE B 655 -3.830 4.354 -4.005 1.00 2.32 C ATOM 0 H ILE B 655 -5.666 3.551 -0.966 1.00 50.14 H new ATOM 0 HA ILE B 655 -6.073 1.188 -2.459 1.00 2.24 H new ATOM 0 HB ILE B 655 -3.589 2.856 -1.886 1.00 4.23 H new ATOM 0 HG12 ILE B 655 -5.063 2.685 -4.506 1.00 62.30 H new ATOM 0 HG13 ILE B 655 -5.705 3.695 -3.226 1.00 62.30 H new ATOM 0 HG21 ILE B 655 -2.562 1.697 -3.799 1.00 40.13 H new ATOM 0 HG22 ILE B 655 -2.935 0.571 -2.472 1.00 40.13 H new ATOM 0 HG23 ILE B 655 -3.981 0.629 -3.911 1.00 40.13 H new ATOM 0 HD11 ILE B 655 -4.300 4.998 -4.749 1.00 2.32 H new ATOM 0 HD12 ILE B 655 -3.575 4.943 -3.124 1.00 2.32 H new ATOM 0 HD13 ILE B 655 -2.923 3.917 -4.424 1.00 2.32 H new ATOM 956 N PHE B 656 -4.040 0.967 0.156 1.00 4.13 N ATOM 957 CA PHE B 656 -3.427 0.029 1.089 1.00 22.24 C ATOM 958 C PHE B 656 -4.485 -0.847 1.753 1.00 75.11 C ATOM 959 O PHE B 656 -4.279 -2.044 1.952 1.00 60.32 O ATOM 960 CB PHE B 656 -2.632 0.786 2.155 1.00 33.02 C ATOM 961 CG PHE B 656 -2.222 -0.073 3.318 1.00 70.33 C ATOM 962 CD1 PHE B 656 -1.783 -1.371 3.115 1.00 54.53 C ATOM 963 CD2 PHE B 656 -2.273 0.420 4.612 1.00 43.54 C ATOM 964 CE1 PHE B 656 -1.405 -2.164 4.183 1.00 2.52 C ATOM 965 CE2 PHE B 656 -1.896 -0.368 5.683 1.00 33.34 C ATOM 966 CZ PHE B 656 -1.461 -1.661 5.468 1.00 34.51 C ATOM 0 H PHE B 656 -3.853 1.949 0.361 1.00 4.13 H new ATOM 0 HA PHE B 656 -2.749 -0.614 0.528 1.00 22.24 H new ATOM 0 HB2 PHE B 656 -1.740 1.214 1.697 1.00 33.02 H new ATOM 0 HB3 PHE B 656 -3.232 1.619 2.522 1.00 33.02 H new ATOM 0 HD1 PHE B 656 -1.735 -1.768 2.112 1.00 54.53 H new ATOM 0 HD2 PHE B 656 -2.611 1.431 4.786 1.00 43.54 H new ATOM 0 HE1 PHE B 656 -1.066 -3.175 4.012 1.00 2.52 H new ATOM 0 HE2 PHE B 656 -1.942 0.027 6.687 1.00 33.34 H new ATOM 0 HZ PHE B 656 -1.165 -2.278 6.304 1.00 34.51 H new ATOM 976 N MET B 657 -5.617 -0.241 2.094 1.00 12.52 N ATOM 977 CA MET B 657 -6.708 -0.966 2.735 1.00 54.51 C ATOM 978 C MET B 657 -7.406 -1.889 1.742 1.00 24.30 C ATOM 979 O MET B 657 -7.523 -3.091 1.975 1.00 50.54 O ATOM 980 CB MET B 657 -7.719 0.015 3.335 1.00 71.24 C ATOM 981 CG MET B 657 -7.164 0.827 4.493 1.00 71.55 C ATOM 982 SD MET B 657 -8.447 1.380 5.631 1.00 34.53 S ATOM 983 CE MET B 657 -9.366 2.506 4.584 1.00 21.02 C ATOM 0 H MET B 657 -5.803 0.750 1.937 1.00 12.52 H new ATOM 0 HA MET B 657 -6.285 -1.575 3.534 1.00 54.51 H new ATOM 0 HB2 MET B 657 -8.059 0.696 2.555 1.00 71.24 H new ATOM 0 HB3 MET B 657 -8.593 -0.540 3.677 1.00 71.24 H new ATOM 0 HG2 MET B 657 -6.436 0.226 5.037 1.00 71.55 H new ATOM 0 HG3 MET B 657 -6.632 1.694 4.102 1.00 71.55 H new ATOM 0 HE1 MET B 657 -9.412 3.487 5.057 1.00 21.02 H new ATOM 0 HE2 MET B 657 -8.869 2.592 3.618 1.00 21.02 H new ATOM 0 HE3 MET B 657 -10.377 2.125 4.439 1.00 21.02 H new ATOM 993 N MET B 658 -7.867 -1.319 0.635 1.00 25.45 N ATOM 994 CA MET B 658 -8.553 -2.090 -0.395 1.00 44.25 C ATOM 995 C MET B 658 -7.670 -3.228 -0.899 1.00 22.24 C ATOM 996 O MET B 658 -8.084 -4.388 -0.918 1.00 31.23 O ATOM 997 CB MET B 658 -8.954 -1.185 -1.561 1.00 0.01 C ATOM 998 CG MET B 658 -10.173 -0.326 -1.271 1.00 5.45 C ATOM 999 SD MET B 658 -10.917 0.352 -2.767 1.00 21.01 S ATOM 1000 CE MET B 658 -9.457 0.876 -3.663 1.00 22.02 C ATOM 0 H MET B 658 -7.778 -0.324 0.427 1.00 25.45 H new ATOM 0 HA MET B 658 -9.453 -2.518 0.047 1.00 44.25 H new ATOM 0 HB2 MET B 658 -8.114 -0.537 -1.813 1.00 0.01 H new ATOM 0 HB3 MET B 658 -9.154 -1.802 -2.437 1.00 0.01 H new ATOM 0 HG2 MET B 658 -10.915 -0.922 -0.739 1.00 5.45 H new ATOM 0 HG3 MET B 658 -9.887 0.492 -0.609 1.00 5.45 H new ATOM 0 HE1 MET B 658 -9.698 1.746 -4.274 1.00 22.02 H new ATOM 0 HE2 MET B 658 -8.670 1.136 -2.955 1.00 22.02 H new ATOM 0 HE3 MET B 658 -9.114 0.065 -4.305 1.00 22.02 H new ATOM 1010 N LEU B 659 -6.452 -2.888 -1.309 1.00 1.30 N ATOM 1011 CA LEU B 659 -5.510 -3.881 -1.814 1.00 12.42 C ATOM 1012 C LEU B 659 -5.310 -5.005 -0.803 1.00 53.12 C ATOM 1013 O LEU B 659 -5.425 -6.184 -1.137 1.00 24.10 O ATOM 1014 CB LEU B 659 -4.168 -3.223 -2.135 1.00 33.11 C ATOM 1015 CG LEU B 659 -4.140 -2.323 -3.371 1.00 64.43 C ATOM 1016 CD1 LEU B 659 -2.721 -1.862 -3.663 1.00 24.41 C ATOM 1017 CD2 LEU B 659 -4.724 -3.051 -4.574 1.00 54.44 C ATOM 0 H LEU B 659 -6.094 -1.933 -1.301 1.00 1.30 H new ATOM 0 HA LEU B 659 -5.925 -4.308 -2.727 1.00 12.42 H new ATOM 0 HB2 LEU B 659 -3.861 -2.632 -1.273 1.00 33.11 H new ATOM 0 HB3 LEU B 659 -3.423 -4.008 -2.265 1.00 33.11 H new ATOM 0 HG LEU B 659 -4.752 -1.444 -3.171 1.00 64.43 H new ATOM 0 HD11 LEU B 659 -2.721 -1.223 -4.546 1.00 24.41 H new ATOM 0 HD12 LEU B 659 -2.337 -1.303 -2.810 1.00 24.41 H new ATOM 0 HD13 LEU B 659 -2.086 -2.730 -3.843 1.00 24.41 H new ATOM 0 HD21 LEU B 659 -4.696 -2.396 -5.445 1.00 54.44 H new ATOM 0 HD22 LEU B 659 -4.138 -3.948 -4.776 1.00 54.44 H new ATOM 0 HD23 LEU B 659 -5.756 -3.331 -4.364 1.00 54.44 H new ATOM 1029 N GLY B 660 -5.011 -4.633 0.438 1.00 22.04 N ATOM 1030 CA GLY B 660 -4.801 -5.620 1.479 1.00 53.45 C ATOM 1031 C GLY B 660 -6.028 -6.476 1.723 1.00 61.20 C ATOM 1032 O GLY B 660 -5.944 -7.704 1.744 1.00 33.51 O ATOM 0 H GLY B 660 -4.911 -3.664 0.740 1.00 22.04 H new ATOM 0 HA2 GLY B 660 -3.964 -6.261 1.204 1.00 53.45 H new ATOM 0 HA3 GLY B 660 -4.525 -5.114 2.404 1.00 53.45 H new ATOM 1036 N GLY B 661 -7.174 -5.827 1.908 1.00 62.11 N ATOM 1037 CA GLY B 661 -8.407 -6.553 2.150 1.00 22.15 C ATOM 1038 C GLY B 661 -8.844 -7.369 0.950 1.00 1.23 C ATOM 1039 O GLY B 661 -9.442 -8.435 1.099 1.00 72.12 O ATOM 0 H GLY B 661 -7.270 -4.812 1.895 1.00 62.11 H new ATOM 0 HA2 GLY B 661 -8.274 -7.214 3.006 1.00 22.15 H new ATOM 0 HA3 GLY B 661 -9.195 -5.847 2.412 1.00 22.15 H new ATOM 1043 N THR B 662 -8.550 -6.866 -0.245 1.00 53.02 N ATOM 1044 CA THR B 662 -8.919 -7.553 -1.475 1.00 44.54 C ATOM 1045 C THR B 662 -8.024 -8.762 -1.721 1.00 74.32 C ATOM 1046 O THR B 662 -8.507 -9.878 -1.912 1.00 2.33 O ATOM 1047 CB THR B 662 -8.836 -6.612 -2.692 1.00 41.35 C ATOM 1048 OG1 THR B 662 -9.807 -5.568 -2.570 1.00 3.21 O ATOM 1049 CG2 THR B 662 -9.066 -7.379 -3.986 1.00 11.43 C ATOM 0 H THR B 662 -8.057 -5.984 -0.386 1.00 53.02 H new ATOM 0 HA THR B 662 -9.949 -7.886 -1.352 1.00 44.54 H new ATOM 0 HB THR B 662 -7.837 -6.176 -2.720 1.00 41.35 H new ATOM 0 HG1 THR B 662 -9.451 -4.855 -2.000 1.00 3.21 H new ATOM 0 HG21 THR B 662 -9.003 -6.694 -4.831 1.00 11.43 H new ATOM 0 HG22 THR B 662 -8.307 -8.154 -4.089 1.00 11.43 H new ATOM 0 HG23 THR B 662 -10.054 -7.839 -3.965 1.00 11.43 H new ATOM 1057 N PHE B 663 -6.714 -8.534 -1.712 1.00 23.13 N ATOM 1058 CA PHE B 663 -5.750 -9.605 -1.934 1.00 22.50 C ATOM 1059 C PHE B 663 -6.002 -10.770 -0.980 1.00 31.41 C ATOM 1060 O PHE B 663 -6.191 -11.908 -1.409 1.00 0.42 O ATOM 1061 CB PHE B 663 -4.323 -9.082 -1.752 1.00 64.00 C ATOM 1062 CG PHE B 663 -3.328 -9.722 -2.677 1.00 61.22 C ATOM 1063 CD1 PHE B 663 -3.207 -11.102 -2.738 1.00 32.22 C ATOM 1064 CD2 PHE B 663 -2.512 -8.946 -3.483 1.00 24.30 C ATOM 1065 CE1 PHE B 663 -2.292 -11.694 -3.588 1.00 51.20 C ATOM 1066 CE2 PHE B 663 -1.596 -9.533 -4.335 1.00 64.54 C ATOM 1067 CZ PHE B 663 -1.484 -10.909 -4.387 1.00 11.44 C ATOM 0 H PHE B 663 -6.296 -7.617 -1.553 1.00 23.13 H new ATOM 0 HA PHE B 663 -5.871 -9.962 -2.957 1.00 22.50 H new ATOM 0 HB2 PHE B 663 -4.316 -8.004 -1.913 1.00 64.00 H new ATOM 0 HB3 PHE B 663 -4.011 -9.252 -0.722 1.00 64.00 H new ATOM 0 HD1 PHE B 663 -3.835 -11.721 -2.114 1.00 32.22 H new ATOM 0 HD2 PHE B 663 -2.592 -7.870 -3.445 1.00 24.30 H new ATOM 0 HE1 PHE B 663 -2.209 -12.770 -3.627 1.00 51.20 H new ATOM 0 HE2 PHE B 663 -0.968 -8.916 -4.960 1.00 64.54 H new ATOM 0 HZ PHE B 663 -0.767 -11.369 -5.050 1.00 11.44 H new ATOM 1077 N LEU B 664 -6.001 -10.476 0.315 1.00 73.22 N ATOM 1078 CA LEU B 664 -6.228 -11.497 1.332 1.00 21.11 C ATOM 1079 C LEU B 664 -7.569 -12.192 1.116 1.00 23.53 C ATOM 1080 O LEU B 664 -7.644 -13.419 1.080 1.00 52.42 O ATOM 1081 CB LEU B 664 -6.183 -10.875 2.728 1.00 32.32 C ATOM 1082 CG LEU B 664 -4.837 -10.287 3.157 1.00 13.44 C ATOM 1083 CD1 LEU B 664 -4.827 -10.017 4.654 1.00 10.13 C ATOM 1084 CD2 LEU B 664 -3.701 -11.223 2.775 1.00 72.54 C ATOM 0 H LEU B 664 -5.846 -9.539 0.686 1.00 73.22 H new ATOM 0 HA LEU B 664 -5.436 -12.241 1.247 1.00 21.11 H new ATOM 0 HB2 LEU B 664 -6.934 -10.086 2.777 1.00 32.32 H new ATOM 0 HB3 LEU B 664 -6.472 -11.636 3.453 1.00 32.32 H new ATOM 0 HG LEU B 664 -4.692 -9.341 2.636 1.00 13.44 H new ATOM 0 HD11 LEU B 664 -3.862 -9.599 4.942 1.00 10.13 H new ATOM 0 HD12 LEU B 664 -5.618 -9.309 4.901 1.00 10.13 H new ATOM 0 HD13 LEU B 664 -4.994 -10.950 5.193 1.00 10.13 H new ATOM 0 HD21 LEU B 664 -2.751 -10.789 3.088 1.00 72.54 H new ATOM 0 HD22 LEU B 664 -3.840 -12.185 3.269 1.00 72.54 H new ATOM 0 HD23 LEU B 664 -3.696 -11.367 1.695 1.00 72.54 H new ATOM 1096 N TYR B 665 -8.623 -11.397 0.969 1.00 61.51 N ATOM 1097 CA TYR B 665 -9.961 -11.935 0.755 1.00 13.53 C ATOM 1098 C TYR B 665 -9.989 -12.862 -0.456 1.00 51.32 C ATOM 1099 O TYR B 665 -10.560 -13.951 -0.404 1.00 61.15 O ATOM 1100 CB TYR B 665 -10.967 -10.798 0.565 1.00 53.15 C ATOM 1101 CG TYR B 665 -12.288 -11.249 -0.013 1.00 1.51 C ATOM 1102 CD1 TYR B 665 -12.488 -11.297 -1.387 1.00 53.25 C ATOM 1103 CD2 TYR B 665 -13.339 -11.626 0.815 1.00 54.42 C ATOM 1104 CE1 TYR B 665 -13.695 -11.708 -1.920 1.00 41.12 C ATOM 1105 CE2 TYR B 665 -14.549 -12.039 0.291 1.00 55.21 C ATOM 1106 CZ TYR B 665 -14.722 -12.079 -1.077 1.00 33.42 C ATOM 1107 OH TYR B 665 -15.925 -12.489 -1.603 1.00 13.54 O ATOM 0 H TYR B 665 -8.577 -10.378 0.994 1.00 61.51 H new ATOM 0 HA TYR B 665 -10.238 -12.512 1.637 1.00 13.53 H new ATOM 0 HB2 TYR B 665 -11.146 -10.318 1.527 1.00 53.15 H new ATOM 0 HB3 TYR B 665 -10.531 -10.044 -0.091 1.00 53.15 H new ATOM 0 HD1 TYR B 665 -11.686 -11.008 -2.050 1.00 53.25 H new ATOM 0 HD2 TYR B 665 -13.208 -11.596 1.887 1.00 54.42 H new ATOM 0 HE1 TYR B 665 -13.833 -11.739 -2.991 1.00 41.12 H new ATOM 0 HE2 TYR B 665 -15.355 -12.329 0.949 1.00 55.21 H new ATOM 0 HH TYR B 665 -16.540 -12.716 -0.875 1.00 13.54 H new ATOM 1117 N TRP B 666 -9.370 -12.421 -1.544 1.00 63.34 N ATOM 1118 CA TRP B 666 -9.322 -13.210 -2.770 1.00 11.41 C ATOM 1119 C TRP B 666 -8.574 -14.520 -2.545 1.00 1.00 C ATOM 1120 O TRP B 666 -9.081 -15.596 -2.861 1.00 42.14 O ATOM 1121 CB TRP B 666 -8.652 -12.412 -3.889 1.00 4.32 C ATOM 1122 CG TRP B 666 -9.288 -12.621 -5.230 1.00 5.25 C ATOM 1123 CD1 TRP B 666 -10.405 -12.001 -5.713 1.00 3.22 C ATOM 1124 CD2 TRP B 666 -8.846 -13.513 -6.259 1.00 13.34 C ATOM 1125 NE1 TRP B 666 -10.684 -12.454 -6.980 1.00 34.12 N ATOM 1126 CE2 TRP B 666 -9.741 -13.381 -7.338 1.00 42.32 C ATOM 1127 CE3 TRP B 666 -7.780 -14.409 -6.374 1.00 22.10 C ATOM 1128 CZ2 TRP B 666 -9.602 -14.113 -8.515 1.00 71.41 C ATOM 1129 CZ3 TRP B 666 -7.642 -15.135 -7.542 1.00 3.33 C ATOM 1130 CH2 TRP B 666 -8.548 -14.983 -8.600 1.00 2.44 C ATOM 0 H TRP B 666 -8.894 -11.521 -1.603 1.00 63.34 H new ATOM 0 HA TRP B 666 -10.346 -13.443 -3.063 1.00 11.41 H new ATOM 0 HB2 TRP B 666 -8.686 -11.351 -3.640 1.00 4.32 H new ATOM 0 HB3 TRP B 666 -7.600 -12.692 -3.946 1.00 4.32 H new ATOM 0 HD1 TRP B 666 -10.984 -11.263 -5.178 1.00 3.22 H new ATOM 0 HE1 TRP B 666 -11.466 -12.150 -7.560 1.00 34.12 H new ATOM 0 HE3 TRP B 666 -7.076 -14.532 -5.564 1.00 22.10 H new ATOM 0 HZ2 TRP B 666 -10.300 -13.998 -9.331 1.00 71.41 H new ATOM 0 HZ3 TRP B 666 -6.822 -15.831 -7.641 1.00 3.33 H new ATOM 0 HH2 TRP B 666 -8.412 -15.564 -9.500 1.00 2.44 H new ATOM 1141 N ARG B 667 -7.368 -14.421 -1.996 1.00 25.12 N ATOM 1142 CA ARG B 667 -6.550 -15.599 -1.731 1.00 11.41 C ATOM 1143 C ARG B 667 -7.335 -16.636 -0.931 1.00 63.52 C ATOM 1144 O ARG B 667 -7.123 -17.839 -1.079 1.00 33.52 O ATOM 1145 CB ARG B 667 -5.283 -15.206 -0.971 1.00 32.34 C ATOM 1146 CG ARG B 667 -4.105 -14.883 -1.875 1.00 64.24 C ATOM 1147 CD ARG B 667 -2.840 -14.620 -1.072 1.00 2.42 C ATOM 1148 NE ARG B 667 -2.437 -15.785 -0.290 1.00 53.30 N ATOM 1149 CZ ARG B 667 -1.203 -15.974 0.166 1.00 33.14 C ATOM 1150 NH1 ARG B 667 -0.258 -15.077 -0.082 1.00 33.14 N ATOM 1151 NH2 ARG B 667 -0.914 -17.059 0.872 1.00 62.33 N ATOM 0 H ARG B 667 -6.935 -13.538 -1.726 1.00 25.12 H new ATOM 0 HA ARG B 667 -6.269 -16.039 -2.688 1.00 11.41 H new ATOM 0 HB2 ARG B 667 -5.499 -14.339 -0.346 1.00 32.34 H new ATOM 0 HB3 ARG B 667 -5.004 -16.020 -0.302 1.00 32.34 H new ATOM 0 HG2 ARG B 667 -3.935 -15.712 -2.562 1.00 64.24 H new ATOM 0 HG3 ARG B 667 -4.340 -14.009 -2.482 1.00 64.24 H new ATOM 0 HD2 ARG B 667 -2.032 -14.341 -1.749 1.00 2.42 H new ATOM 0 HD3 ARG B 667 -3.004 -13.774 -0.404 1.00 2.42 H new ATOM 0 HE ARG B 667 -3.141 -16.493 -0.082 1.00 53.30 H new ATOM 0 HH11 ARG B 667 -0.478 -14.241 -0.623 1.00 33.14 H new ATOM 0 HH12 ARG B 667 0.689 -15.223 0.269 1.00 33.14 H new ATOM 0 HH21 ARG B 667 -1.639 -17.750 1.066 1.00 62.33 H new ATOM 0 HH22 ARG B 667 0.033 -17.203 1.221 1.00 62.33 H new ATOM 1165 N GLY B 668 -8.243 -16.160 -0.085 1.00 74.31 N ATOM 1166 CA GLY B 668 -9.044 -17.059 0.726 1.00 33.34 C ATOM 1167 C GLY B 668 -10.264 -17.571 -0.011 1.00 4.44 C ATOM 1168 O GLY B 668 -10.453 -18.780 -0.149 1.00 24.22 O ATOM 0 H GLY B 668 -8.438 -15.169 0.054 1.00 74.31 H new ATOM 0 HA2 GLY B 668 -8.431 -17.904 1.039 1.00 33.34 H new ATOM 0 HA3 GLY B 668 -9.361 -16.542 1.632 1.00 33.34 H new