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 -147:sc= -1.64 (180deg=-3.34!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.15 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 38:sc= 0.0625 USER MOD Single : B 641 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : B 643 THR OG1 : rot 87:sc= 0.364 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 70:sc= 0.469 USER MOD Single : B 657 MET CE :methyl -122:sc=-0.00438 (180deg=-2.42!) USER MOD Single : B 658 MET CE :methyl -147:sc= -1.65 (180deg=-3.29!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.12 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 4.941 4.543 0.793 1.00 10.24 N ATOM 261 CA VAL A 654 5.947 3.492 0.882 1.00 62.21 C ATOM 262 C VAL A 654 5.298 2.128 1.094 1.00 23.54 C ATOM 263 O VAL A 654 5.808 1.108 0.627 1.00 22.14 O ATOM 264 CB VAL A 654 6.939 3.760 2.029 1.00 10.13 C ATOM 265 CG1 VAL A 654 7.944 2.625 2.142 1.00 40.25 C ATOM 266 CG2 VAL A 654 7.646 5.090 1.822 1.00 3.12 C ATOM 0 HA VAL A 654 6.489 3.491 -0.064 1.00 62.21 H new ATOM 0 HB VAL A 654 6.381 3.813 2.964 1.00 10.13 H new ATOM 0 HG11 VAL A 654 8.637 2.832 2.958 1.00 40.25 H new ATOM 0 HG12 VAL A 654 7.418 1.691 2.341 1.00 40.25 H new ATOM 0 HG13 VAL A 654 8.499 2.536 1.208 1.00 40.25 H new ATOM 0 HG21 VAL A 654 8.343 5.263 2.642 1.00 3.12 H new ATOM 0 HG22 VAL A 654 8.193 5.069 0.879 1.00 3.12 H new ATOM 0 HG23 VAL A 654 6.910 5.893 1.796 1.00 3.12 H new ATOM 276 N ILE A 655 4.173 2.118 1.799 1.00 2.00 N ATOM 277 CA ILE A 655 3.454 0.880 2.071 1.00 41.35 C ATOM 278 C ILE A 655 2.881 0.283 0.789 1.00 31.23 C ATOM 279 O ILE A 655 3.109 -0.887 0.480 1.00 21.33 O ATOM 280 CB ILE A 655 2.309 1.102 3.077 1.00 4.13 C ATOM 281 CG1 ILE A 655 2.872 1.447 4.457 1.00 61.41 C ATOM 282 CG2 ILE A 655 1.424 -0.133 3.154 1.00 44.22 C ATOM 283 CD1 ILE A 655 1.952 2.314 5.286 1.00 11.10 C ATOM 0 H ILE A 655 3.739 2.953 2.192 1.00 2.00 H new ATOM 0 HA ILE A 655 4.175 0.185 2.502 1.00 41.35 H new ATOM 0 HB ILE A 655 1.702 1.939 2.734 1.00 4.13 H new ATOM 0 HG12 ILE A 655 3.074 0.523 4.999 1.00 61.41 H new ATOM 0 HG13 ILE A 655 3.826 1.959 4.333 1.00 61.41 H new ATOM 0 HG21 ILE A 655 0.620 0.040 3.869 1.00 44.22 H new ATOM 0 HG22 ILE A 655 0.998 -0.337 2.172 1.00 44.22 H new ATOM 0 HG23 ILE A 655 2.019 -0.987 3.477 1.00 44.22 H new ATOM 0 HD11 ILE A 655 2.416 2.518 6.251 1.00 11.10 H new ATOM 0 HD12 ILE A 655 1.770 3.254 4.765 1.00 11.10 H new ATOM 0 HD13 ILE A 655 1.006 1.796 5.441 1.00 11.10 H new ATOM 295 N PHE A 656 2.137 1.097 0.047 1.00 41.15 N ATOM 296 CA PHE A 656 1.532 0.650 -1.203 1.00 41.23 C ATOM 297 C PHE A 656 2.598 0.167 -2.182 1.00 34.11 C ATOM 298 O PHE A 656 2.417 -0.839 -2.866 1.00 71.22 O ATOM 299 CB PHE A 656 0.719 1.783 -1.834 1.00 74.21 C ATOM 300 CG PHE A 656 0.315 1.511 -3.254 1.00 41.21 C ATOM 301 CD1 PHE A 656 -0.102 0.247 -3.641 1.00 53.10 C ATOM 302 CD2 PHE A 656 0.352 2.519 -4.204 1.00 32.41 C ATOM 303 CE1 PHE A 656 -0.476 -0.006 -4.946 1.00 23.33 C ATOM 304 CE2 PHE A 656 -0.020 2.272 -5.512 1.00 12.21 C ATOM 305 CZ PHE A 656 -0.434 1.007 -5.884 1.00 30.12 C ATOM 0 H PHE A 656 1.939 2.068 0.289 1.00 41.15 H new ATOM 0 HA PHE A 656 0.867 -0.184 -0.978 1.00 41.23 H new ATOM 0 HB2 PHE A 656 -0.176 1.954 -1.236 1.00 74.21 H new ATOM 0 HB3 PHE A 656 1.304 2.702 -1.801 1.00 74.21 H new ATOM 0 HD1 PHE A 656 -0.135 -0.550 -2.913 1.00 53.10 H new ATOM 0 HD2 PHE A 656 0.675 3.509 -3.919 1.00 32.41 H new ATOM 0 HE1 PHE A 656 -0.801 -0.995 -5.233 1.00 23.33 H new ATOM 0 HE2 PHE A 656 0.013 3.067 -6.243 1.00 12.21 H new ATOM 0 HZ PHE A 656 -0.724 0.811 -6.906 1.00 30.12 H new ATOM 315 N MET A 657 3.710 0.893 -2.242 1.00 3.45 N ATOM 316 CA MET A 657 4.806 0.539 -3.137 1.00 2.33 C ATOM 317 C MET A 657 5.521 -0.717 -2.649 1.00 22.24 C ATOM 318 O MET A 657 5.647 -1.695 -3.385 1.00 33.31 O ATOM 319 CB MET A 657 5.799 1.698 -3.244 1.00 60.13 C ATOM 320 CG MET A 657 5.194 2.966 -3.824 1.00 13.40 C ATOM 321 SD MET A 657 6.417 4.012 -4.636 1.00 35.32 S ATOM 322 CE MET A 657 7.290 4.675 -3.218 1.00 40.11 C ATOM 0 H MET A 657 3.876 1.729 -1.682 1.00 3.45 H new ATOM 0 HA MET A 657 4.388 0.337 -4.123 1.00 2.33 H new ATOM 0 HB2 MET A 657 6.198 1.916 -2.253 1.00 60.13 H new ATOM 0 HB3 MET A 657 6.639 1.389 -3.866 1.00 60.13 H new ATOM 0 HG2 MET A 657 4.418 2.698 -4.541 1.00 13.40 H new ATOM 0 HG3 MET A 657 4.711 3.531 -3.027 1.00 13.40 H new ATOM 0 HE1 MET A 657 8.081 5.344 -3.558 1.00 40.11 H new ATOM 0 HE2 MET A 657 6.593 5.228 -2.588 1.00 40.11 H new ATOM 0 HE3 MET A 657 7.727 3.857 -2.645 1.00 40.11 H new ATOM 332 N MET A 658 5.987 -0.681 -1.405 1.00 21.45 N ATOM 333 CA MET A 658 6.690 -1.817 -0.820 1.00 2.25 C ATOM 334 C MET A 658 5.825 -3.072 -0.867 1.00 53.23 C ATOM 335 O MET A 658 6.250 -4.112 -1.374 1.00 1.53 O ATOM 336 CB MET A 658 7.086 -1.509 0.626 1.00 64.32 C ATOM 337 CG MET A 658 8.293 -0.592 0.742 1.00 10.31 C ATOM 338 SD MET A 658 9.078 -0.681 2.363 1.00 32.34 S ATOM 339 CE MET A 658 7.644 -0.647 3.436 1.00 1.01 C ATOM 0 H MET A 658 5.891 0.122 -0.783 1.00 21.45 H new ATOM 0 HA MET A 658 7.592 -1.996 -1.405 1.00 2.25 H new ATOM 0 HB2 MET A 658 6.240 -1.049 1.136 1.00 64.32 H new ATOM 0 HB3 MET A 658 7.299 -2.445 1.143 1.00 64.32 H new ATOM 0 HG2 MET A 658 9.021 -0.857 -0.025 1.00 10.31 H new ATOM 0 HG3 MET A 658 7.984 0.435 0.548 1.00 10.31 H new ATOM 0 HE1 MET A 658 7.894 -0.128 4.361 1.00 1.01 H new ATOM 0 HE2 MET A 658 6.828 -0.125 2.936 1.00 1.01 H new ATOM 0 HE3 MET A 658 7.336 -1.667 3.664 1.00 1.01 H new ATOM 349 N LEU A 659 4.613 -2.970 -0.334 1.00 41.55 N ATOM 350 CA LEU A 659 3.687 -4.099 -0.315 1.00 35.41 C ATOM 351 C LEU A 659 3.474 -4.651 -1.720 1.00 12.52 C ATOM 352 O LEU A 659 3.569 -5.857 -1.944 1.00 61.20 O ATOM 353 CB LEU A 659 2.348 -3.675 0.289 1.00 14.45 C ATOM 354 CG LEU A 659 2.343 -3.413 1.796 1.00 42.54 C ATOM 355 CD1 LEU A 659 0.928 -3.150 2.287 1.00 12.34 C ATOM 356 CD2 LEU A 659 2.958 -4.589 2.542 1.00 33.35 C ATOM 0 H LEU A 659 4.247 -2.118 0.091 1.00 41.55 H new ATOM 0 HA LEU A 659 4.123 -4.885 0.301 1.00 35.41 H new ATOM 0 HB2 LEU A 659 2.014 -2.770 -0.218 1.00 14.45 H new ATOM 0 HB3 LEU A 659 1.613 -4.451 0.073 1.00 14.45 H new ATOM 0 HG LEU A 659 2.945 -2.526 1.994 1.00 42.54 H new ATOM 0 HD11 LEU A 659 0.944 -2.966 3.361 1.00 12.34 H new ATOM 0 HD12 LEU A 659 0.522 -2.278 1.775 1.00 12.34 H new ATOM 0 HD13 LEU A 659 0.303 -4.018 2.077 1.00 12.34 H new ATOM 0 HD21 LEU A 659 2.947 -4.387 3.613 1.00 33.35 H new ATOM 0 HD22 LEU A 659 2.382 -5.491 2.337 1.00 33.35 H new ATOM 0 HD23 LEU A 659 3.986 -4.732 2.211 1.00 33.35 H new ATOM 368 N GLY A 660 3.185 -3.760 -2.664 1.00 54.03 N ATOM 369 CA GLY A 660 2.964 -4.178 -4.035 1.00 24.52 C ATOM 370 C GLY A 660 4.181 -4.850 -4.640 1.00 62.54 C ATOM 371 O GLY A 660 4.089 -5.957 -5.169 1.00 33.51 O ATOM 0 H GLY A 660 3.100 -2.756 -2.503 1.00 54.03 H new ATOM 0 HA2 GLY A 660 2.118 -4.865 -4.070 1.00 24.52 H new ATOM 0 HA3 GLY A 660 2.695 -3.310 -4.637 1.00 24.52 H new ATOM 375 N GLY A 661 5.326 -4.177 -4.563 1.00 43.34 N ATOM 376 CA GLY A 661 6.549 -4.732 -5.113 1.00 23.42 C ATOM 377 C GLY A 661 7.005 -5.975 -4.377 1.00 32.31 C ATOM 378 O GLY A 661 7.598 -6.876 -4.971 1.00 41.33 O ATOM 0 H GLY A 661 5.428 -3.259 -4.130 1.00 43.34 H new ATOM 0 HA2 GLY A 661 6.394 -4.973 -6.165 1.00 23.42 H new ATOM 0 HA3 GLY A 661 7.337 -3.980 -5.071 1.00 23.42 H new ATOM 382 N THR A 662 6.731 -6.025 -3.077 1.00 40.52 N ATOM 383 CA THR A 662 7.120 -7.165 -2.257 1.00 42.21 C ATOM 384 C THR A 662 6.241 -8.376 -2.549 1.00 52.44 C ATOM 385 O THR A 662 6.739 -9.460 -2.852 1.00 60.54 O ATOM 386 CB THR A 662 7.035 -6.833 -0.755 1.00 45.44 C ATOM 387 OG1 THR A 662 8.011 -5.841 -0.418 1.00 0.52 O ATOM 388 CG2 THR A 662 7.259 -8.079 0.088 1.00 0.44 C ATOM 0 H THR A 662 6.241 -5.288 -2.569 1.00 40.52 H new ATOM 0 HA THR A 662 8.154 -7.399 -2.511 1.00 42.21 H new ATOM 0 HB THR A 662 6.037 -6.447 -0.546 1.00 45.44 H new ATOM 0 HG1 THR A 662 7.679 -4.955 -0.673 1.00 0.52 H new ATOM 0 HG21 THR A 662 7.194 -7.820 1.145 1.00 0.44 H new ATOM 0 HG22 THR A 662 6.498 -8.822 -0.151 1.00 0.44 H new ATOM 0 HG23 THR A 662 8.246 -8.490 -0.125 1.00 0.44 H new ATOM 396 N PHE A 663 4.929 -8.186 -2.454 1.00 50.23 N ATOM 397 CA PHE A 663 3.980 -9.264 -2.707 1.00 4.34 C ATOM 398 C PHE A 663 4.202 -9.871 -4.089 1.00 63.31 C ATOM 399 O PHE A 663 4.395 -11.079 -4.226 1.00 62.14 O ATOM 400 CB PHE A 663 2.545 -8.746 -2.590 1.00 14.44 C ATOM 401 CG PHE A 663 1.579 -9.770 -2.065 1.00 52.12 C ATOM 402 CD1 PHE A 663 1.449 -11.001 -2.688 1.00 15.40 C ATOM 403 CD2 PHE A 663 0.802 -9.502 -0.950 1.00 53.40 C ATOM 404 CE1 PHE A 663 0.561 -11.946 -2.207 1.00 4.05 C ATOM 405 CE2 PHE A 663 -0.087 -10.442 -0.465 1.00 4.52 C ATOM 406 CZ PHE A 663 -0.207 -11.666 -1.094 1.00 11.13 C ATOM 0 H PHE A 663 4.499 -7.296 -2.204 1.00 50.23 H new ATOM 0 HA PHE A 663 4.142 -10.040 -1.959 1.00 4.34 H new ATOM 0 HB2 PHE A 663 2.533 -7.877 -1.933 1.00 14.44 H new ATOM 0 HB3 PHE A 663 2.208 -8.409 -3.570 1.00 14.44 H new ATOM 0 HD1 PHE A 663 2.048 -11.225 -3.559 1.00 15.40 H new ATOM 0 HD2 PHE A 663 0.892 -8.547 -0.454 1.00 53.40 H new ATOM 0 HE1 PHE A 663 0.468 -12.902 -2.701 1.00 4.05 H new ATOM 0 HE2 PHE A 663 -0.687 -10.220 0.405 1.00 4.52 H new ATOM 0 HZ PHE A 663 -0.900 -12.403 -0.716 1.00 11.13 H new ATOM 416 N LEU A 664 4.171 -9.024 -5.113 1.00 32.21 N ATOM 417 CA LEU A 664 4.369 -9.474 -6.485 1.00 63.04 C ATOM 418 C LEU A 664 5.701 -10.204 -6.633 1.00 31.44 C ATOM 419 O LEU A 664 5.763 -11.298 -7.193 1.00 5.33 O ATOM 420 CB LEU A 664 4.316 -8.285 -7.446 1.00 44.53 C ATOM 421 CG LEU A 664 2.965 -7.579 -7.566 1.00 60.21 C ATOM 422 CD1 LEU A 664 2.950 -6.659 -8.778 1.00 15.21 C ATOM 423 CD2 LEU A 664 1.837 -8.597 -7.652 1.00 32.14 C ATOM 0 H LEU A 664 4.010 -8.021 -5.018 1.00 32.21 H new ATOM 0 HA LEU A 664 3.566 -10.169 -6.732 1.00 63.04 H new ATOM 0 HB2 LEU A 664 5.059 -7.553 -7.128 1.00 44.53 H new ATOM 0 HB3 LEU A 664 4.612 -8.630 -8.436 1.00 44.53 H new ATOM 0 HG LEU A 664 2.812 -6.973 -6.673 1.00 60.21 H new ATOM 0 HD11 LEU A 664 1.981 -6.165 -8.848 1.00 15.21 H new ATOM 0 HD12 LEU A 664 3.733 -5.908 -8.675 1.00 15.21 H new ATOM 0 HD13 LEU A 664 3.125 -7.244 -9.681 1.00 15.21 H new ATOM 0 HD21 LEU A 664 0.883 -8.077 -7.737 1.00 32.14 H new ATOM 0 HD22 LEU A 664 1.984 -9.230 -8.527 1.00 32.14 H new ATOM 0 HD23 LEU A 664 1.835 -9.214 -6.754 1.00 32.14 H new ATOM 435 N TYR A 665 6.765 -9.590 -6.127 1.00 14.25 N ATOM 436 CA TYR A 665 8.095 -10.180 -6.201 1.00 71.03 C ATOM 437 C TYR A 665 8.128 -11.540 -5.510 1.00 24.31 C ATOM 438 O TYR A 665 8.614 -12.522 -6.072 1.00 44.23 O ATOM 439 CB TYR A 665 9.127 -9.247 -5.565 1.00 13.43 C ATOM 440 CG TYR A 665 10.430 -9.931 -5.221 1.00 71.40 C ATOM 441 CD1 TYR A 665 10.617 -10.535 -3.983 1.00 24.30 C ATOM 442 CD2 TYR A 665 11.477 -9.973 -6.134 1.00 44.12 C ATOM 443 CE1 TYR A 665 11.807 -11.159 -3.666 1.00 75.13 C ATOM 444 CE2 TYR A 665 12.671 -10.597 -5.826 1.00 13.52 C ATOM 445 CZ TYR A 665 12.831 -11.188 -4.589 1.00 52.22 C ATOM 446 OH TYR A 665 14.018 -11.810 -4.276 1.00 44.41 O ATOM 0 H TYR A 665 6.731 -8.683 -5.661 1.00 14.25 H new ATOM 0 HA TYR A 665 8.343 -10.321 -7.253 1.00 71.03 H new ATOM 0 HB2 TYR A 665 9.329 -8.422 -6.248 1.00 13.43 H new ATOM 0 HB3 TYR A 665 8.703 -8.814 -4.659 1.00 13.43 H new ATOM 0 HD1 TYR A 665 9.818 -10.516 -3.257 1.00 24.30 H new ATOM 0 HD2 TYR A 665 11.355 -9.510 -7.102 1.00 44.12 H new ATOM 0 HE1 TYR A 665 11.935 -11.623 -2.699 1.00 75.13 H new ATOM 0 HE2 TYR A 665 13.473 -10.622 -6.548 1.00 13.52 H new ATOM 0 HH TYR A 665 14.633 -11.742 -5.036 1.00 44.41 H new ATOM 456 N TRP A 666 7.608 -11.589 -4.290 1.00 1.14 N ATOM 457 CA TRP A 666 7.577 -12.828 -3.522 1.00 14.31 C ATOM 458 C TRP A 666 6.873 -13.934 -4.300 1.00 11.35 C ATOM 459 O TRP A 666 7.411 -15.028 -4.466 1.00 63.14 O ATOM 460 CB TRP A 666 6.873 -12.604 -2.181 1.00 24.14 C ATOM 461 CG TRP A 666 7.461 -13.406 -1.061 1.00 34.23 C ATOM 462 CD1 TRP A 666 8.488 -13.035 -0.239 1.00 64.34 C ATOM 463 CD2 TRP A 666 7.059 -14.713 -0.639 1.00 12.10 C ATOM 464 NE1 TRP A 666 8.748 -14.034 0.668 1.00 63.34 N ATOM 465 CE2 TRP A 666 7.885 -15.074 0.444 1.00 70.01 C ATOM 466 CE3 TRP A 666 6.080 -15.612 -1.068 1.00 41.25 C ATOM 467 CZ2 TRP A 666 7.761 -16.296 1.100 1.00 4.21 C ATOM 468 CZ3 TRP A 666 5.958 -16.826 -0.418 1.00 15.12 C ATOM 469 CH2 TRP A 666 6.794 -17.158 0.657 1.00 11.43 C ATOM 0 H TRP A 666 7.202 -10.785 -3.811 1.00 1.14 H new ATOM 0 HA TRP A 666 8.606 -13.137 -3.338 1.00 14.31 H new ATOM 0 HB2 TRP A 666 6.922 -11.546 -1.925 1.00 24.14 H new ATOM 0 HB3 TRP A 666 5.818 -12.858 -2.286 1.00 24.14 H new ATOM 0 HD1 TRP A 666 9.017 -12.095 -0.294 1.00 64.34 H new ATOM 0 HE1 TRP A 666 9.467 -14.006 1.391 1.00 63.34 H new ATOM 0 HE3 TRP A 666 5.429 -15.363 -1.893 1.00 41.25 H new ATOM 0 HZ2 TRP A 666 8.404 -16.554 1.928 1.00 4.21 H new ATOM 0 HZ3 TRP A 666 5.206 -17.530 -0.744 1.00 15.12 H new ATOM 0 HH2 TRP A 666 6.673 -18.113 1.146 1.00 11.43 H new ATOM 710 N THR B 640 -8.696 25.535 0.289 1.00 32.22 N ATOM 711 CA THR B 640 -8.801 25.077 -1.090 1.00 30.40 C ATOM 712 C THR B 640 -7.794 23.971 -1.380 1.00 74.24 C ATOM 713 O THR B 640 -8.157 22.897 -1.862 1.00 13.03 O ATOM 714 CB THR B 640 -8.577 26.232 -2.084 1.00 64.31 C ATOM 715 OG1 THR B 640 -9.546 27.263 -1.863 1.00 5.42 O ATOM 716 CG2 THR B 640 -8.672 25.737 -3.520 1.00 14.54 C ATOM 0 HA THR B 640 -9.811 24.688 -1.217 1.00 30.40 H new ATOM 0 HB THR B 640 -7.577 26.634 -1.921 1.00 64.31 H new ATOM 0 HG1 THR B 640 -9.708 27.359 -0.901 1.00 5.42 H new ATOM 0 HG21 THR B 640 -8.510 26.570 -4.204 1.00 14.54 H new ATOM 0 HG22 THR B 640 -7.913 24.974 -3.693 1.00 14.54 H new ATOM 0 HG23 THR B 640 -9.661 25.312 -3.694 1.00 14.54 H new ATOM 724 N HIS B 641 -6.525 24.237 -1.084 1.00 33.35 N ATOM 725 CA HIS B 641 -5.465 23.263 -1.312 1.00 51.24 C ATOM 726 C HIS B 641 -5.717 21.988 -0.511 1.00 20.21 C ATOM 727 O HIS B 641 -5.102 20.951 -0.765 1.00 5.22 O ATOM 728 CB HIS B 641 -4.108 23.856 -0.933 1.00 70.44 C ATOM 729 CG HIS B 641 -3.915 24.018 0.543 1.00 13.55 C ATOM 730 ND1 HIS B 641 -3.004 23.281 1.269 1.00 0.21 N ATOM 731 CD2 HIS B 641 -4.522 24.841 1.430 1.00 4.23 C ATOM 732 CE1 HIS B 641 -3.060 23.642 2.538 1.00 41.12 C ATOM 733 NE2 HIS B 641 -3.974 24.587 2.663 1.00 62.31 N ATOM 0 H HIS B 641 -6.207 25.120 -0.685 1.00 33.35 H new ATOM 0 HA HIS B 641 -5.460 23.011 -2.372 1.00 51.24 H new ATOM 0 HB2 HIS B 641 -3.319 23.215 -1.326 1.00 70.44 H new ATOM 0 HB3 HIS B 641 -3.999 24.828 -1.414 1.00 70.44 H new ATOM 0 HD2 HIS B 641 -5.294 25.563 1.209 1.00 4.23 H new ATOM 0 HE1 HIS B 641 -2.460 23.234 3.338 1.00 41.12 H new ATOM 0 HE2 HIS B 641 -4.231 25.052 3.534 1.00 62.31 H new ATOM 741 N LEU B 642 -6.624 22.073 0.455 1.00 12.01 N ATOM 742 CA LEU B 642 -6.957 20.927 1.294 1.00 52.42 C ATOM 743 C LEU B 642 -7.709 19.868 0.494 1.00 14.50 C ATOM 744 O LEU B 642 -7.571 18.669 0.744 1.00 61.32 O ATOM 745 CB LEU B 642 -7.800 21.372 2.490 1.00 31.45 C ATOM 746 CG LEU B 642 -7.028 21.940 3.681 1.00 22.42 C ATOM 747 CD1 LEU B 642 -7.911 22.874 4.494 1.00 75.13 C ATOM 748 CD2 LEU B 642 -6.492 20.814 4.554 1.00 31.52 C ATOM 0 H LEU B 642 -7.142 22.923 0.677 1.00 12.01 H new ATOM 0 HA LEU B 642 -6.026 20.491 1.656 1.00 52.42 H new ATOM 0 HB2 LEU B 642 -8.509 22.127 2.149 1.00 31.45 H new ATOM 0 HB3 LEU B 642 -8.384 20.519 2.835 1.00 31.45 H new ATOM 0 HG LEU B 642 -6.182 22.513 3.302 1.00 22.42 H new ATOM 0 HD11 LEU B 642 -7.344 23.268 5.337 1.00 75.13 H new ATOM 0 HD12 LEU B 642 -8.245 23.698 3.864 1.00 75.13 H new ATOM 0 HD13 LEU B 642 -8.777 22.326 4.864 1.00 75.13 H new ATOM 0 HD21 LEU B 642 -5.945 21.236 5.397 1.00 31.52 H new ATOM 0 HD22 LEU B 642 -7.323 20.214 4.924 1.00 31.52 H new ATOM 0 HD23 LEU B 642 -5.824 20.185 3.966 1.00 31.52 H new ATOM 760 N THR B 643 -8.506 20.317 -0.470 1.00 3.30 N ATOM 761 CA THR B 643 -9.279 19.408 -1.308 1.00 12.53 C ATOM 762 C THR B 643 -8.369 18.446 -2.063 1.00 53.20 C ATOM 763 O THR B 643 -8.519 17.229 -1.963 1.00 45.34 O ATOM 764 CB THR B 643 -10.146 20.179 -2.322 1.00 72.04 C ATOM 765 OG1 THR B 643 -10.699 21.347 -1.706 1.00 1.21 O ATOM 766 CG2 THR B 643 -11.268 19.300 -2.854 1.00 73.31 C ATOM 0 H THR B 643 -8.633 21.305 -0.690 1.00 3.30 H new ATOM 0 HA THR B 643 -9.929 18.841 -0.642 1.00 12.53 H new ATOM 0 HB THR B 643 -9.512 20.476 -3.157 1.00 72.04 H new ATOM 0 HG1 THR B 643 -10.064 22.090 -1.784 1.00 1.21 H new ATOM 0 HG21 THR B 643 -11.866 19.866 -3.568 1.00 73.31 H new ATOM 0 HG22 THR B 643 -10.843 18.427 -3.349 1.00 73.31 H new ATOM 0 HG23 THR B 643 -11.900 18.976 -2.027 1.00 73.31 H new ATOM 774 N MET B 644 -7.425 19.001 -2.815 1.00 61.24 N ATOM 775 CA MET B 644 -6.488 18.190 -3.584 1.00 44.13 C ATOM 776 C MET B 644 -5.635 17.322 -2.665 1.00 13.24 C ATOM 777 O MET B 644 -5.504 16.118 -2.878 1.00 55.41 O ATOM 778 CB MET B 644 -5.589 19.084 -4.439 1.00 31.54 C ATOM 779 CG MET B 644 -6.318 19.758 -5.590 1.00 44.42 C ATOM 780 SD MET B 644 -5.193 20.398 -6.846 1.00 41.11 S ATOM 781 CE MET B 644 -4.622 21.900 -6.056 1.00 43.41 C ATOM 0 H MET B 644 -7.288 20.007 -2.909 1.00 61.24 H new ATOM 0 HA MET B 644 -7.066 17.536 -4.237 1.00 44.13 H new ATOM 0 HB2 MET B 644 -5.143 19.850 -3.804 1.00 31.54 H new ATOM 0 HB3 MET B 644 -4.771 18.485 -4.839 1.00 31.54 H new ATOM 0 HG2 MET B 644 -7.001 19.044 -6.050 1.00 44.42 H new ATOM 0 HG3 MET B 644 -6.925 20.575 -5.201 1.00 44.42 H new ATOM 0 HE1 MET B 644 -3.916 22.410 -6.712 1.00 43.41 H new ATOM 0 HE2 MET B 644 -5.472 22.553 -5.859 1.00 43.41 H new ATOM 0 HE3 MET B 644 -4.129 21.652 -5.116 1.00 43.41 H new ATOM 791 N ALA B 645 -5.058 17.944 -1.641 1.00 53.50 N ATOM 792 CA ALA B 645 -4.219 17.227 -0.688 1.00 12.05 C ATOM 793 C ALA B 645 -4.989 16.091 -0.025 1.00 12.41 C ATOM 794 O ALA B 645 -4.459 14.996 0.167 1.00 53.04 O ATOM 795 CB ALA B 645 -3.679 18.185 0.364 1.00 3.44 C ATOM 0 H ALA B 645 -5.156 18.941 -1.451 1.00 53.50 H new ATOM 0 HA ALA B 645 -3.381 16.793 -1.234 1.00 12.05 H new ATOM 0 HB1 ALA B 645 -3.054 17.637 1.069 1.00 3.44 H new ATOM 0 HB2 ALA B 645 -3.085 18.960 -0.120 1.00 3.44 H new ATOM 0 HB3 ALA B 645 -4.510 18.645 0.898 1.00 3.44 H new ATOM 801 N LEU B 646 -6.243 16.356 0.325 1.00 4.03 N ATOM 802 CA LEU B 646 -7.087 15.355 0.967 1.00 3.22 C ATOM 803 C LEU B 646 -7.298 14.153 0.053 1.00 43.22 C ATOM 804 O LEU B 646 -7.217 13.004 0.490 1.00 75.12 O ATOM 805 CB LEU B 646 -8.439 15.965 1.345 1.00 74.44 C ATOM 806 CG LEU B 646 -8.486 16.717 2.676 1.00 13.03 C ATOM 807 CD1 LEU B 646 -9.567 17.786 2.646 1.00 12.43 C ATOM 808 CD2 LEU B 646 -8.721 15.750 3.827 1.00 32.05 C ATOM 0 H LEU B 646 -6.698 17.257 0.175 1.00 4.03 H new ATOM 0 HA LEU B 646 -6.582 15.017 1.872 1.00 3.22 H new ATOM 0 HB2 LEU B 646 -8.741 16.650 0.552 1.00 74.44 H new ATOM 0 HB3 LEU B 646 -9.180 15.166 1.375 1.00 74.44 H new ATOM 0 HG LEU B 646 -7.524 17.206 2.830 1.00 13.03 H new ATOM 0 HD11 LEU B 646 -9.586 18.311 3.601 1.00 12.43 H new ATOM 0 HD12 LEU B 646 -9.355 18.495 1.846 1.00 12.43 H new ATOM 0 HD13 LEU B 646 -10.536 17.319 2.469 1.00 12.43 H new ATOM 0 HD21 LEU B 646 -8.751 16.303 4.766 1.00 32.05 H new ATOM 0 HD22 LEU B 646 -9.669 15.232 3.680 1.00 32.05 H new ATOM 0 HD23 LEU B 646 -7.911 15.021 3.861 1.00 32.05 H new ATOM 820 N THR B 647 -7.568 14.423 -1.221 1.00 33.01 N ATOM 821 CA THR B 647 -7.789 13.364 -2.197 1.00 30.34 C ATOM 822 C THR B 647 -6.568 12.460 -2.313 1.00 23.30 C ATOM 823 O THR B 647 -6.692 11.237 -2.376 1.00 60.34 O ATOM 824 CB THR B 647 -8.120 13.942 -3.586 1.00 10.21 C ATOM 825 OG1 THR B 647 -9.286 14.769 -3.508 1.00 12.34 O ATOM 826 CG2 THR B 647 -8.351 12.827 -4.595 1.00 74.15 C ATOM 0 H THR B 647 -7.639 15.367 -1.600 1.00 33.01 H new ATOM 0 HA THR B 647 -8.638 12.779 -1.843 1.00 30.34 H new ATOM 0 HB THR B 647 -7.272 14.541 -3.917 1.00 10.21 H new ATOM 0 HG1 THR B 647 -9.076 15.585 -3.007 1.00 12.34 H new ATOM 0 HG21 THR B 647 -8.583 13.259 -5.568 1.00 74.15 H new ATOM 0 HG22 THR B 647 -7.452 12.216 -4.674 1.00 74.15 H new ATOM 0 HG23 THR B 647 -9.184 12.206 -4.266 1.00 74.15 H new ATOM 834 N VAL B 648 -5.386 13.069 -2.341 1.00 14.40 N ATOM 835 CA VAL B 648 -4.141 12.318 -2.447 1.00 22.33 C ATOM 836 C VAL B 648 -3.946 11.403 -1.244 1.00 41.13 C ATOM 837 O VAL B 648 -3.714 10.203 -1.395 1.00 32.42 O ATOM 838 CB VAL B 648 -2.927 13.258 -2.566 1.00 74.13 C ATOM 839 CG1 VAL B 648 -1.634 12.459 -2.598 1.00 41.02 C ATOM 840 CG2 VAL B 648 -3.052 14.136 -3.802 1.00 54.00 C ATOM 0 H VAL B 648 -5.265 14.081 -2.292 1.00 14.40 H new ATOM 0 HA VAL B 648 -4.213 11.713 -3.351 1.00 22.33 H new ATOM 0 HB VAL B 648 -2.904 13.906 -1.690 1.00 74.13 H new ATOM 0 HG11 VAL B 648 -0.787 13.140 -2.682 1.00 41.02 H new ATOM 0 HG12 VAL B 648 -1.542 11.878 -1.680 1.00 41.02 H new ATOM 0 HG13 VAL B 648 -1.644 11.785 -3.454 1.00 41.02 H new ATOM 0 HG21 VAL B 648 -2.186 14.794 -3.870 1.00 54.00 H new ATOM 0 HG22 VAL B 648 -3.101 13.508 -4.691 1.00 54.00 H new ATOM 0 HG23 VAL B 648 -3.959 14.737 -3.731 1.00 54.00 H new ATOM 850 N ILE B 649 -4.043 11.977 -0.049 1.00 3.44 N ATOM 851 CA ILE B 649 -3.880 11.212 1.180 1.00 34.42 C ATOM 852 C ILE B 649 -4.917 10.099 1.278 1.00 42.22 C ATOM 853 O ILE B 649 -4.592 8.962 1.619 1.00 40.20 O ATOM 854 CB ILE B 649 -3.994 12.114 2.423 1.00 34.35 C ATOM 855 CG1 ILE B 649 -2.916 13.200 2.392 1.00 11.54 C ATOM 856 CG2 ILE B 649 -3.880 11.284 3.693 1.00 60.12 C ATOM 857 CD1 ILE B 649 -2.962 14.131 3.585 1.00 24.11 C ATOM 0 H ILE B 649 -4.234 12.969 0.093 1.00 3.44 H new ATOM 0 HA ILE B 649 -2.883 10.774 1.148 1.00 34.42 H new ATOM 0 HB ILE B 649 -4.971 12.597 2.415 1.00 34.35 H new ATOM 0 HG12 ILE B 649 -1.935 12.726 2.349 1.00 11.54 H new ATOM 0 HG13 ILE B 649 -3.028 13.786 1.480 1.00 11.54 H new ATOM 0 HG21 ILE B 649 -3.963 11.936 4.562 1.00 60.12 H new ATOM 0 HG22 ILE B 649 -4.680 10.544 3.717 1.00 60.12 H new ATOM 0 HG23 ILE B 649 -2.916 10.776 3.711 1.00 60.12 H new ATOM 0 HD11 ILE B 649 -2.170 14.875 3.497 1.00 24.11 H new ATOM 0 HD12 ILE B 649 -3.929 14.633 3.618 1.00 24.11 H new ATOM 0 HD13 ILE B 649 -2.820 13.557 4.500 1.00 24.11 H new ATOM 869 N ALA B 650 -6.166 10.433 0.975 1.00 3.34 N ATOM 870 CA ALA B 650 -7.252 9.462 1.024 1.00 55.24 C ATOM 871 C ALA B 650 -7.052 8.363 -0.014 1.00 61.24 C ATOM 872 O ALA B 650 -7.318 7.190 0.249 1.00 60.33 O ATOM 873 CB ALA B 650 -8.590 10.153 0.813 1.00 71.12 C ATOM 0 H ALA B 650 -6.452 11.370 0.692 1.00 3.34 H new ATOM 0 HA ALA B 650 -7.248 8.999 2.011 1.00 55.24 H new ATOM 0 HB1 ALA B 650 -9.391 9.415 0.852 1.00 71.12 H new ATOM 0 HB2 ALA B 650 -8.743 10.896 1.595 1.00 71.12 H new ATOM 0 HB3 ALA B 650 -8.597 10.644 -0.160 1.00 71.12 H new ATOM 879 N GLY B 651 -6.582 8.750 -1.196 1.00 64.01 N ATOM 880 CA GLY B 651 -6.356 7.785 -2.257 1.00 74.52 C ATOM 881 C GLY B 651 -5.359 6.714 -1.863 1.00 74.23 C ATOM 882 O GLY B 651 -5.634 5.520 -1.993 1.00 24.31 O ATOM 0 H GLY B 651 -6.354 9.714 -1.438 1.00 64.01 H new ATOM 0 HA2 GLY B 651 -7.303 7.315 -2.524 1.00 74.52 H new ATOM 0 HA3 GLY B 651 -5.995 8.304 -3.145 1.00 74.52 H new ATOM 886 N LEU B 652 -4.195 7.138 -1.382 1.00 14.14 N ATOM 887 CA LEU B 652 -3.152 6.206 -0.968 1.00 32.21 C ATOM 888 C LEU B 652 -3.654 5.283 0.138 1.00 64.31 C ATOM 889 O LEU B 652 -3.430 4.074 0.100 1.00 43.34 O ATOM 890 CB LEU B 652 -1.918 6.972 -0.489 1.00 74.31 C ATOM 891 CG LEU B 652 -1.340 7.994 -1.468 1.00 31.24 C ATOM 892 CD1 LEU B 652 -0.364 8.921 -0.758 1.00 3.31 C ATOM 893 CD2 LEU B 652 -0.659 7.291 -2.633 1.00 24.23 C ATOM 0 H LEU B 652 -3.950 8.122 -1.269 1.00 14.14 H new ATOM 0 HA LEU B 652 -2.881 5.595 -1.829 1.00 32.21 H new ATOM 0 HB2 LEU B 652 -2.173 7.489 0.436 1.00 74.31 H new ATOM 0 HB3 LEU B 652 -1.138 6.250 -0.247 1.00 74.31 H new ATOM 0 HG LEU B 652 -2.160 8.595 -1.862 1.00 31.24 H new ATOM 0 HD11 LEU B 652 0.037 9.642 -1.471 1.00 3.31 H new ATOM 0 HD12 LEU B 652 -0.882 9.451 0.042 1.00 3.31 H new ATOM 0 HD13 LEU B 652 0.452 8.335 -0.336 1.00 3.31 H new ATOM 0 HD21 LEU B 652 -0.254 8.034 -3.320 1.00 24.23 H new ATOM 0 HD22 LEU B 652 0.150 6.665 -2.257 1.00 24.23 H new ATOM 0 HD23 LEU B 652 -1.385 6.670 -3.158 1.00 24.23 H new ATOM 905 N VAL B 653 -4.333 5.863 1.122 1.00 51.50 N ATOM 906 CA VAL B 653 -4.870 5.092 2.238 1.00 63.54 C ATOM 907 C VAL B 653 -5.841 4.022 1.750 1.00 71.10 C ATOM 908 O VAL B 653 -5.691 2.842 2.067 1.00 64.14 O ATOM 909 CB VAL B 653 -5.590 6.000 3.252 1.00 34.01 C ATOM 910 CG1 VAL B 653 -6.329 5.164 4.286 1.00 31.04 C ATOM 911 CG2 VAL B 653 -4.599 6.939 3.924 1.00 74.11 C ATOM 0 H VAL B 653 -4.525 6.864 1.170 1.00 51.50 H new ATOM 0 HA VAL B 653 -4.023 4.613 2.729 1.00 63.54 H new ATOM 0 HB VAL B 653 -6.322 6.604 2.717 1.00 34.01 H new ATOM 0 HG11 VAL B 653 -6.832 5.822 4.994 1.00 31.04 H new ATOM 0 HG12 VAL B 653 -7.067 4.537 3.786 1.00 31.04 H new ATOM 0 HG13 VAL B 653 -5.618 4.533 4.819 1.00 31.04 H new ATOM 0 HG21 VAL B 653 -5.125 7.573 4.637 1.00 74.11 H new ATOM 0 HG22 VAL B 653 -3.842 6.355 4.447 1.00 74.11 H new ATOM 0 HG23 VAL B 653 -4.119 7.562 3.169 1.00 74.11 H new ATOM 921 N VAL B 654 -6.837 4.443 0.977 1.00 32.43 N ATOM 922 CA VAL B 654 -7.832 3.522 0.444 1.00 72.00 C ATOM 923 C VAL B 654 -7.171 2.386 -0.329 1.00 54.42 C ATOM 924 O VAL B 654 -7.672 1.261 -0.347 1.00 62.24 O ATOM 925 CB VAL B 654 -8.829 4.245 -0.481 1.00 24.41 C ATOM 926 CG1 VAL B 654 -9.822 3.257 -1.074 1.00 32.02 C ATOM 927 CG2 VAL B 654 -9.550 5.351 0.275 1.00 61.22 C ATOM 0 H VAL B 654 -6.976 5.417 0.706 1.00 32.43 H new ATOM 0 HA VAL B 654 -8.372 3.112 1.297 1.00 72.00 H new ATOM 0 HB VAL B 654 -8.273 4.699 -1.301 1.00 24.41 H new ATOM 0 HG11 VAL B 654 -10.518 3.787 -1.724 1.00 32.02 H new ATOM 0 HG12 VAL B 654 -9.286 2.505 -1.652 1.00 32.02 H new ATOM 0 HG13 VAL B 654 -10.375 2.770 -0.271 1.00 32.02 H new ATOM 0 HG21 VAL B 654 -10.251 5.852 -0.393 1.00 61.22 H new ATOM 0 HG22 VAL B 654 -10.094 4.922 1.116 1.00 61.22 H new ATOM 0 HG23 VAL B 654 -8.822 6.073 0.645 1.00 61.22 H new ATOM 937 N ILE B 655 -6.045 2.687 -0.965 1.00 22.43 N ATOM 938 CA ILE B 655 -5.314 1.690 -1.738 1.00 22.30 C ATOM 939 C ILE B 655 -4.733 0.610 -0.833 1.00 42.24 C ATOM 940 O ILE B 655 -4.952 -0.582 -1.052 1.00 4.12 O ATOM 941 CB ILE B 655 -4.173 2.333 -2.549 1.00 64.05 C ATOM 942 CG1 ILE B 655 -4.743 3.232 -3.648 1.00 62.51 C ATOM 943 CG2 ILE B 655 -3.279 1.258 -3.149 1.00 54.22 C ATOM 944 CD1 ILE B 655 -3.830 4.379 -4.024 1.00 14.53 C ATOM 0 H ILE B 655 -5.618 3.613 -0.961 1.00 22.43 H new ATOM 0 HA ILE B 655 -6.028 1.238 -2.426 1.00 22.30 H new ATOM 0 HB ILE B 655 -3.572 2.947 -1.878 1.00 64.05 H new ATOM 0 HG12 ILE B 655 -4.939 2.629 -4.534 1.00 62.51 H new ATOM 0 HG13 ILE B 655 -5.701 3.634 -3.317 1.00 62.51 H new ATOM 0 HG21 ILE B 655 -2.478 1.728 -3.719 1.00 54.22 H new ATOM 0 HG22 ILE B 655 -2.850 0.654 -2.350 1.00 54.22 H new ATOM 0 HG23 ILE B 655 -3.868 0.621 -3.809 1.00 54.22 H new ATOM 0 HD11 ILE B 655 -4.298 4.974 -4.808 1.00 14.53 H new ATOM 0 HD12 ILE B 655 -3.653 5.005 -3.150 1.00 14.53 H new ATOM 0 HD13 ILE B 655 -2.880 3.985 -4.385 1.00 14.53 H new ATOM 956 N PHE B 656 -3.993 1.034 0.186 1.00 3.34 N ATOM 957 CA PHE B 656 -3.382 0.103 1.126 1.00 13.41 C ATOM 958 C PHE B 656 -4.442 -0.762 1.802 1.00 75.01 C ATOM 959 O PHE B 656 -4.245 -1.961 2.002 1.00 62.53 O ATOM 960 CB PHE B 656 -2.580 0.865 2.184 1.00 65.44 C ATOM 961 CG PHE B 656 -2.167 0.016 3.351 1.00 54.42 C ATOM 962 CD1 PHE B 656 -1.734 -1.286 3.159 1.00 71.13 C ATOM 963 CD2 PHE B 656 -2.214 0.519 4.641 1.00 72.34 C ATOM 964 CE1 PHE B 656 -1.354 -2.071 4.232 1.00 25.24 C ATOM 965 CE2 PHE B 656 -1.834 -0.261 5.718 1.00 64.44 C ATOM 966 CZ PHE B 656 -1.405 -1.557 5.513 1.00 63.44 C ATOM 0 H PHE B 656 -3.802 2.017 0.382 1.00 3.34 H new ATOM 0 HA PHE B 656 -2.709 -0.547 0.568 1.00 13.41 H new ATOM 0 HB2 PHE B 656 -1.689 1.287 1.719 1.00 65.44 H new ATOM 0 HB3 PHE B 656 -3.176 1.702 2.547 1.00 65.44 H new ATOM 0 HD1 PHE B 656 -1.693 -1.693 2.159 1.00 71.13 H new ATOM 0 HD2 PHE B 656 -2.551 1.531 4.807 1.00 72.34 H new ATOM 0 HE1 PHE B 656 -1.018 -3.084 4.069 1.00 25.24 H new ATOM 0 HE2 PHE B 656 -1.873 0.144 6.719 1.00 64.44 H new ATOM 0 HZ PHE B 656 -1.110 -2.168 6.353 1.00 63.44 H new ATOM 976 N MET B 657 -5.565 -0.145 2.154 1.00 71.50 N ATOM 977 CA MET B 657 -6.657 -0.859 2.807 1.00 71.40 C ATOM 978 C MET B 657 -7.363 -1.788 1.826 1.00 44.13 C ATOM 979 O MET B 657 -7.480 -2.989 2.069 1.00 22.30 O ATOM 980 CB MET B 657 -7.659 0.133 3.400 1.00 50.41 C ATOM 981 CG MET B 657 -7.063 1.034 4.470 1.00 42.34 C ATOM 982 SD MET B 657 -8.295 1.620 5.649 1.00 50.42 S ATOM 983 CE MET B 657 -9.174 2.821 4.652 1.00 14.42 C ATOM 0 H MET B 657 -5.743 0.847 1.998 1.00 71.50 H new ATOM 0 HA MET B 657 -6.235 -1.463 3.610 1.00 71.40 H new ATOM 0 HB2 MET B 657 -8.062 0.752 2.599 1.00 50.41 H new ATOM 0 HB3 MET B 657 -8.496 -0.420 3.827 1.00 50.41 H new ATOM 0 HG2 MET B 657 -6.284 0.491 5.004 1.00 42.34 H new ATOM 0 HG3 MET B 657 -6.585 1.890 3.994 1.00 42.34 H new ATOM 0 HE1 MET B 657 -9.130 3.797 5.135 1.00 14.42 H new ATOM 0 HE2 MET B 657 -8.713 2.883 3.666 1.00 14.42 H new ATOM 0 HE3 MET B 657 -10.215 2.515 4.547 1.00 14.42 H new ATOM 993 N MET B 658 -7.831 -1.225 0.717 1.00 43.51 N ATOM 994 CA MET B 658 -8.525 -2.006 -0.302 1.00 61.10 C ATOM 995 C MET B 658 -7.650 -3.153 -0.798 1.00 20.12 C ATOM 996 O MET B 658 -8.064 -4.313 -0.785 1.00 32.30 O ATOM 997 CB MET B 658 -8.926 -1.110 -1.476 1.00 52.32 C ATOM 998 CG MET B 658 -10.140 -0.242 -1.191 1.00 5.11 C ATOM 999 SD MET B 658 -10.928 0.366 -2.695 1.00 52.22 S ATOM 1000 CE MET B 658 -9.496 0.868 -3.647 1.00 40.15 C ATOM 0 H MET B 658 -7.743 -0.232 0.501 1.00 43.51 H new ATOM 0 HA MET B 658 -9.424 -2.427 0.148 1.00 61.10 H new ATOM 0 HB2 MET B 658 -8.084 -0.469 -1.737 1.00 52.32 H new ATOM 0 HB3 MET B 658 -9.132 -1.735 -2.345 1.00 52.32 H new ATOM 0 HG2 MET B 658 -10.864 -0.816 -0.612 1.00 5.11 H new ATOM 0 HG3 MET B 658 -9.839 0.605 -0.575 1.00 5.11 H new ATOM 0 HE1 MET B 658 -9.752 1.732 -4.261 1.00 40.15 H new ATOM 0 HE2 MET B 658 -8.683 1.132 -2.970 1.00 40.15 H new ATOM 0 HE3 MET B 658 -9.180 0.046 -4.290 1.00 40.15 H new ATOM 1010 N LEU B 659 -6.440 -2.822 -1.234 1.00 24.51 N ATOM 1011 CA LEU B 659 -5.507 -3.826 -1.735 1.00 32.54 C ATOM 1012 C LEU B 659 -5.292 -4.930 -0.706 1.00 1.50 C ATOM 1013 O LEU B 659 -5.383 -6.116 -1.024 1.00 2.33 O ATOM 1014 CB LEU B 659 -4.168 -3.174 -2.087 1.00 0.34 C ATOM 1015 CG LEU B 659 -4.161 -2.287 -3.333 1.00 70.42 C ATOM 1016 CD1 LEU B 659 -2.746 -1.830 -3.654 1.00 72.42 C ATOM 1017 CD2 LEU B 659 -4.765 -3.027 -4.518 1.00 33.43 C ATOM 0 H LEU B 659 -6.082 -1.867 -1.251 1.00 24.51 H new ATOM 0 HA LEU B 659 -5.936 -4.270 -2.633 1.00 32.54 H new ATOM 0 HB2 LEU B 659 -3.844 -2.574 -1.237 1.00 0.34 H new ATOM 0 HB3 LEU B 659 -3.427 -3.962 -2.222 1.00 0.34 H new ATOM 0 HG LEU B 659 -4.770 -1.406 -3.132 1.00 70.42 H new ATOM 0 HD11 LEU B 659 -2.760 -1.200 -4.543 1.00 72.42 H new ATOM 0 HD12 LEU B 659 -2.348 -1.262 -2.813 1.00 72.42 H new ATOM 0 HD13 LEU B 659 -2.115 -2.700 -3.836 1.00 72.42 H new ATOM 0 HD21 LEU B 659 -4.752 -2.381 -5.396 1.00 33.43 H new ATOM 0 HD22 LEU B 659 -4.183 -3.926 -4.721 1.00 33.43 H new ATOM 0 HD23 LEU B 659 -5.793 -3.305 -4.288 1.00 33.43 H new ATOM 1029 N GLY B 660 -5.008 -4.534 0.531 1.00 55.12 N ATOM 1030 CA GLY B 660 -4.787 -5.504 1.588 1.00 13.02 C ATOM 1031 C GLY B 660 -6.002 -6.375 1.839 1.00 71.44 C ATOM 1032 O GLY B 660 -5.905 -7.601 1.841 1.00 72.44 O ATOM 0 H GLY B 660 -4.927 -3.559 0.820 1.00 55.12 H new ATOM 0 HA2 GLY B 660 -3.939 -6.136 1.325 1.00 13.02 H new ATOM 0 HA3 GLY B 660 -4.522 -4.981 2.507 1.00 13.02 H new ATOM 1036 N GLY B 661 -7.150 -5.739 2.054 1.00 63.05 N ATOM 1037 CA GLY B 661 -8.372 -6.481 2.306 1.00 74.04 C ATOM 1038 C GLY B 661 -8.818 -7.289 1.104 1.00 50.44 C ATOM 1039 O GLY B 661 -9.411 -8.359 1.250 1.00 31.14 O ATOM 0 H GLY B 661 -7.256 -4.724 2.058 1.00 63.05 H new ATOM 0 HA2 GLY B 661 -8.219 -7.150 3.153 1.00 74.04 H new ATOM 0 HA3 GLY B 661 -9.164 -5.786 2.587 1.00 74.04 H new ATOM 1043 N THR B 662 -8.535 -6.778 -0.091 1.00 34.25 N ATOM 1044 CA THR B 662 -8.914 -7.456 -1.323 1.00 73.14 C ATOM 1045 C THR B 662 -8.028 -8.671 -1.575 1.00 43.24 C ATOM 1046 O THR B 662 -8.522 -9.783 -1.765 1.00 60.34 O ATOM 1047 CB THR B 662 -8.826 -6.511 -2.535 1.00 65.21 C ATOM 1048 OG1 THR B 662 -9.806 -5.475 -2.420 1.00 21.14 O ATOM 1049 CG2 THR B 662 -9.038 -7.275 -3.834 1.00 10.23 C ATOM 0 H THR B 662 -8.044 -5.895 -0.230 1.00 34.25 H new ATOM 0 HA THR B 662 -9.947 -7.781 -1.200 1.00 73.14 H new ATOM 0 HB THR B 662 -7.830 -6.068 -2.551 1.00 65.21 H new ATOM 0 HG1 THR B 662 -9.476 -4.778 -1.816 1.00 21.14 H new ATOM 0 HG21 THR B 662 -8.971 -6.586 -4.676 1.00 10.23 H new ATOM 0 HG22 THR B 662 -8.272 -8.044 -3.933 1.00 10.23 H new ATOM 0 HG23 THR B 662 -10.023 -7.742 -3.825 1.00 10.23 H new ATOM 1057 N PHE B 663 -6.716 -8.453 -1.574 1.00 5.15 N ATOM 1058 CA PHE B 663 -5.762 -9.531 -1.805 1.00 35.15 C ATOM 1059 C PHE B 663 -5.987 -10.675 -0.820 1.00 40.10 C ATOM 1060 O PHE B 663 -6.189 -11.823 -1.220 1.00 21.53 O ATOM 1061 CB PHE B 663 -4.330 -9.008 -1.676 1.00 21.23 C ATOM 1062 CG PHE B 663 -3.362 -9.676 -2.611 1.00 21.13 C ATOM 1063 CD1 PHE B 663 -3.219 -11.054 -2.612 1.00 2.21 C ATOM 1064 CD2 PHE B 663 -2.595 -8.925 -3.488 1.00 43.45 C ATOM 1065 CE1 PHE B 663 -2.329 -11.671 -3.470 1.00 64.11 C ATOM 1066 CE2 PHE B 663 -1.704 -9.537 -4.349 1.00 22.30 C ATOM 1067 CZ PHE B 663 -1.571 -10.912 -4.341 1.00 32.12 C ATOM 0 H PHE B 663 -6.290 -7.540 -1.416 1.00 5.15 H new ATOM 0 HA PHE B 663 -5.915 -9.909 -2.816 1.00 35.15 H new ATOM 0 HB2 PHE B 663 -4.325 -7.935 -1.866 1.00 21.23 H new ATOM 0 HB3 PHE B 663 -3.990 -9.151 -0.650 1.00 21.23 H new ATOM 0 HD1 PHE B 663 -3.810 -11.653 -1.935 1.00 2.21 H new ATOM 0 HD2 PHE B 663 -2.695 -7.850 -3.499 1.00 43.45 H new ATOM 0 HE1 PHE B 663 -2.226 -12.746 -3.460 1.00 64.11 H new ATOM 0 HE2 PHE B 663 -1.112 -8.941 -5.028 1.00 22.30 H new ATOM 0 HZ PHE B 663 -0.876 -11.393 -5.014 1.00 32.12 H new ATOM 1077 N LEU B 664 -5.949 -10.356 0.469 1.00 24.05 N ATOM 1078 CA LEU B 664 -6.149 -11.356 1.511 1.00 21.40 C ATOM 1079 C LEU B 664 -7.481 -12.076 1.328 1.00 1.10 C ATOM 1080 O LEU B 664 -7.544 -13.305 1.368 1.00 2.23 O ATOM 1081 CB LEU B 664 -6.097 -10.699 2.892 1.00 23.11 C ATOM 1082 CG LEU B 664 -4.749 -10.105 3.302 1.00 52.23 C ATOM 1083 CD1 LEU B 664 -4.730 -9.803 4.793 1.00 12.20 C ATOM 1084 CD2 LEU B 664 -3.615 -11.051 2.933 1.00 34.42 C ATOM 0 H LEU B 664 -5.781 -9.412 0.817 1.00 24.05 H new ATOM 0 HA LEU B 664 -5.347 -12.090 1.434 1.00 21.40 H new ATOM 0 HB2 LEU B 664 -6.845 -9.907 2.924 1.00 23.11 H new ATOM 0 HB3 LEU B 664 -6.386 -11.441 3.636 1.00 23.11 H new ATOM 0 HG LEU B 664 -4.606 -9.170 2.761 1.00 52.23 H new ATOM 0 HD11 LEU B 664 -3.763 -9.381 5.066 1.00 12.20 H new ATOM 0 HD12 LEU B 664 -5.518 -9.088 5.029 1.00 12.20 H new ATOM 0 HD13 LEU B 664 -4.896 -10.723 5.353 1.00 12.20 H new ATOM 0 HD21 LEU B 664 -2.663 -10.612 3.232 1.00 34.42 H new ATOM 0 HD22 LEU B 664 -3.753 -12.002 3.447 1.00 34.42 H new ATOM 0 HD23 LEU B 664 -3.615 -11.217 1.856 1.00 34.42 H new ATOM 1096 N TYR B 665 -8.542 -11.302 1.125 1.00 52.53 N ATOM 1097 CA TYR B 665 -9.873 -11.867 0.935 1.00 0.51 C ATOM 1098 C TYR B 665 -9.900 -12.811 -0.263 1.00 64.40 C ATOM 1099 O TYR B 665 -10.384 -13.938 -0.169 1.00 3.34 O ATOM 1100 CB TYR B 665 -10.900 -10.749 0.742 1.00 40.43 C ATOM 1101 CG TYR B 665 -12.207 -11.225 0.147 1.00 31.33 C ATOM 1102 CD1 TYR B 665 -12.394 -11.262 -1.229 1.00 64.25 C ATOM 1103 CD2 TYR B 665 -13.253 -11.638 0.961 1.00 13.41 C ATOM 1104 CE1 TYR B 665 -13.586 -11.694 -1.777 1.00 72.15 C ATOM 1105 CE2 TYR B 665 -14.449 -12.074 0.423 1.00 3.24 C ATOM 1106 CZ TYR B 665 -14.610 -12.099 -0.947 1.00 54.20 C ATOM 1107 OH TYR B 665 -15.799 -12.533 -1.488 1.00 24.41 O ATOM 0 H TYR B 665 -8.506 -10.283 1.088 1.00 52.53 H new ATOM 0 HA TYR B 665 -10.129 -12.438 1.828 1.00 0.51 H new ATOM 0 HB2 TYR B 665 -11.098 -10.279 1.705 1.00 40.43 H new ATOM 0 HB3 TYR B 665 -10.473 -9.983 0.095 1.00 40.43 H new ATOM 0 HD1 TYR B 665 -11.593 -10.947 -1.882 1.00 64.25 H new ATOM 0 HD2 TYR B 665 -13.130 -11.618 2.034 1.00 13.41 H new ATOM 0 HE1 TYR B 665 -13.715 -11.714 -2.849 1.00 72.15 H new ATOM 0 HE2 TYR B 665 -15.252 -12.393 1.071 1.00 3.24 H new ATOM 0 HH TYR B 665 -16.414 -12.783 -0.767 1.00 24.41 H new ATOM 1117 N TRP B 666 -9.373 -12.341 -1.389 1.00 5.45 N ATOM 1118 CA TRP B 666 -9.336 -13.142 -2.607 1.00 60.21 C ATOM 1119 C TRP B 666 -8.620 -14.466 -2.365 1.00 30.42 C ATOM 1120 O TRP B 666 -9.152 -15.535 -2.667 1.00 33.33 O ATOM 1121 CB TRP B 666 -8.641 -12.369 -3.729 1.00 71.24 C ATOM 1122 CG TRP B 666 -9.260 -12.591 -5.075 1.00 62.40 C ATOM 1123 CD1 TRP B 666 -10.285 -11.880 -5.633 1.00 62.22 C ATOM 1124 CD2 TRP B 666 -8.895 -13.592 -6.032 1.00 2.05 C ATOM 1125 NE1 TRP B 666 -10.579 -12.379 -6.879 1.00 2.31 N ATOM 1126 CE2 TRP B 666 -9.740 -13.429 -7.147 1.00 3.14 C ATOM 1127 CE3 TRP B 666 -7.936 -14.608 -6.056 1.00 2.21 C ATOM 1128 CZ2 TRP B 666 -9.655 -14.246 -8.272 1.00 30.51 C ATOM 1129 CZ3 TRP B 666 -7.853 -15.418 -7.172 1.00 24.32 C ATOM 1130 CH2 TRP B 666 -8.707 -15.233 -8.268 1.00 20.42 C ATOM 0 H TRP B 666 -8.966 -11.410 -1.483 1.00 5.45 H new ATOM 0 HA TRP B 666 -10.363 -13.355 -2.905 1.00 60.21 H new ATOM 0 HB2 TRP B 666 -8.666 -11.304 -3.497 1.00 71.24 H new ATOM 0 HB3 TRP B 666 -7.592 -12.662 -3.767 1.00 71.24 H new ATOM 0 HD1 TRP B 666 -10.790 -11.048 -5.164 1.00 62.22 H new ATOM 0 HE1 TRP B 666 -11.304 -12.025 -7.503 1.00 2.31 H new ATOM 0 HE3 TRP B 666 -7.272 -14.757 -5.218 1.00 2.21 H new ATOM 0 HZ2 TRP B 666 -10.313 -14.106 -9.117 1.00 30.51 H new ATOM 0 HZ3 TRP B 666 -7.117 -16.208 -7.201 1.00 24.32 H new ATOM 0 HH2 TRP B 666 -8.615 -15.882 -9.126 1.00 20.42 H new ATOM 1141 N ARG B 667 -7.411 -14.389 -1.820 1.00 72.44 N ATOM 1142 CA ARG B 667 -6.621 -15.582 -1.539 1.00 42.01 C ATOM 1143 C ARG B 667 -7.429 -16.589 -0.726 1.00 15.20 C ATOM 1144 O ARG B 667 -7.559 -17.750 -1.109 1.00 53.14 O ATOM 1145 CB ARG B 667 -5.343 -15.209 -0.786 1.00 0.22 C ATOM 1146 CG ARG B 667 -4.324 -14.474 -1.641 1.00 52.40 C ATOM 1147 CD ARG B 667 -2.944 -14.494 -1.002 1.00 64.11 C ATOM 1148 NE ARG B 667 -2.996 -14.186 0.424 1.00 42.11 N ATOM 1149 CZ ARG B 667 -1.975 -14.369 1.253 1.00 73.42 C ATOM 1150 NH1 ARG B 667 -0.827 -14.855 0.800 1.00 0.23 N ATOM 1151 NH2 ARG B 667 -2.100 -14.066 2.539 1.00 32.12 N ATOM 0 H ARG B 667 -6.956 -13.513 -1.564 1.00 72.44 H new ATOM 0 HA ARG B 667 -6.352 -16.041 -2.490 1.00 42.01 H new ATOM 0 HB2 ARG B 667 -5.604 -14.586 0.069 1.00 0.22 H new ATOM 0 HB3 ARG B 667 -4.886 -16.116 -0.391 1.00 0.22 H new ATOM 0 HG2 ARG B 667 -4.276 -14.934 -2.628 1.00 52.40 H new ATOM 0 HG3 ARG B 667 -4.645 -13.442 -1.785 1.00 52.40 H new ATOM 0 HD2 ARG B 667 -2.493 -15.476 -1.144 1.00 64.11 H new ATOM 0 HD3 ARG B 667 -2.301 -13.772 -1.505 1.00 64.11 H new ATOM 0 HE ARG B 667 -3.864 -13.810 0.804 1.00 42.11 H new ATOM 0 HH11 ARG B 667 -0.727 -15.089 -0.188 1.00 0.23 H new ATOM 0 HH12 ARG B 667 -0.045 -14.994 1.439 1.00 0.23 H new ATOM 0 HH21 ARG B 667 -2.981 -13.692 2.892 1.00 32.12 H new ATOM 0 HH22 ARG B 667 -1.315 -14.207 3.175 1.00 32.12 H new ATOM 1165 N GLY B 668 -7.969 -16.135 0.401 1.00 22.45 N ATOM 1166 CA GLY B 668 -8.757 -17.008 1.252 1.00 71.33 C ATOM 1167 C GLY B 668 -9.982 -17.552 0.546 1.00 11.30 C ATOM 1168 O GLY B 668 -10.338 -18.719 0.716 1.00 71.54 O ATOM 0 H GLY B 668 -7.875 -15.178 0.740 1.00 22.45 H new ATOM 0 HA2 GLY B 668 -8.137 -17.838 1.589 1.00 71.33 H new ATOM 0 HA3 GLY B 668 -9.067 -16.460 2.142 1.00 71.33 H new