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= -1.95 (180deg=-4.01!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.18 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 33:sc= 0.0795 USER MOD Single : B 641 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : B 643 THR OG1 : rot 86:sc= 0.375 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 68:sc= 0.486 USER MOD Single : B 657 MET CE :methyl -111:sc= -0.448 (180deg=-4.55!) USER MOD Single : B 658 MET CE :methyl -149:sc= -1.91 (180deg=-3.93!) USER MOD Single : B 662 THR OG1 : rot 80:sc= 1.13 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.003 4.465 0.548 1.00 63.44 N ATOM 261 CA VAL A 654 6.012 3.428 0.731 1.00 34.45 C ATOM 262 C VAL A 654 5.365 2.068 0.965 1.00 10.32 C ATOM 263 O VAL A 654 5.871 1.042 0.509 1.00 23.14 O ATOM 264 CB VAL A 654 6.940 3.753 1.917 1.00 51.13 C ATOM 265 CG1 VAL A 654 7.962 2.644 2.115 1.00 53.30 C ATOM 266 CG2 VAL A 654 7.630 5.092 1.701 1.00 73.02 C ATOM 0 HA VAL A 654 6.602 3.394 -0.185 1.00 34.45 H new ATOM 0 HB VAL A 654 6.335 3.823 2.821 1.00 51.13 H new ATOM 0 HG11 VAL A 654 8.609 2.891 2.957 1.00 53.30 H new ATOM 0 HG12 VAL A 654 7.446 1.705 2.317 1.00 53.30 H new ATOM 0 HG13 VAL A 654 8.565 2.540 1.213 1.00 53.30 H new ATOM 0 HG21 VAL A 654 8.282 5.306 2.548 1.00 73.02 H new ATOM 0 HG22 VAL A 654 8.223 5.052 0.787 1.00 73.02 H new ATOM 0 HG23 VAL A 654 6.880 5.878 1.613 1.00 73.02 H new ATOM 276 N ILE A 655 4.243 2.067 1.678 1.00 64.13 N ATOM 277 CA ILE A 655 3.525 0.832 1.970 1.00 62.44 C ATOM 278 C ILE A 655 2.938 0.224 0.701 1.00 70.22 C ATOM 279 O ILE A 655 3.161 -0.949 0.401 1.00 43.22 O ATOM 280 CB ILE A 655 2.393 1.067 2.987 1.00 45.25 C ATOM 281 CG1 ILE A 655 2.971 1.480 4.341 1.00 13.01 C ATOM 282 CG2 ILE A 655 1.540 -0.186 3.127 1.00 33.24 C ATOM 283 CD1 ILE A 655 2.018 2.302 5.179 1.00 14.54 C ATOM 0 H ILE A 655 3.812 2.907 2.064 1.00 64.13 H new ATOM 0 HA ILE A 655 4.249 0.139 2.399 1.00 62.44 H new ATOM 0 HB ILE A 655 1.759 1.876 2.624 1.00 45.25 H new ATOM 0 HG12 ILE A 655 3.250 0.584 4.896 1.00 13.01 H new ATOM 0 HG13 ILE A 655 3.884 2.052 4.178 1.00 13.01 H new ATOM 0 HG21 ILE A 655 0.744 -0.005 3.849 1.00 33.24 H new ATOM 0 HG22 ILE A 655 1.103 -0.439 2.161 1.00 33.24 H new ATOM 0 HG23 ILE A 655 2.161 -1.013 3.471 1.00 33.24 H new ATOM 0 HD11 ILE A 655 2.494 2.559 6.125 1.00 14.54 H new ATOM 0 HD12 ILE A 655 1.758 3.215 4.644 1.00 14.54 H new ATOM 0 HD13 ILE A 655 1.114 1.725 5.373 1.00 14.54 H new ATOM 295 N PHE A 656 2.188 1.031 -0.042 1.00 44.41 N ATOM 296 CA PHE A 656 1.568 0.572 -1.280 1.00 11.12 C ATOM 297 C PHE A 656 2.622 0.083 -2.267 1.00 43.13 C ATOM 298 O PHE A 656 2.432 -0.925 -2.947 1.00 55.43 O ATOM 299 CB PHE A 656 0.746 1.698 -1.910 1.00 23.02 C ATOM 300 CG PHE A 656 0.326 1.415 -3.324 1.00 51.42 C ATOM 301 CD1 PHE A 656 -0.092 0.146 -3.695 1.00 21.11 C ATOM 302 CD2 PHE A 656 0.347 2.415 -4.282 1.00 23.41 C ATOM 303 CE1 PHE A 656 -0.479 -0.118 -4.996 1.00 61.33 C ATOM 304 CE2 PHE A 656 -0.038 2.157 -5.584 1.00 51.11 C ATOM 305 CZ PHE A 656 -0.453 0.889 -5.941 1.00 11.21 C ATOM 0 H PHE A 656 1.995 2.005 0.191 1.00 44.41 H new ATOM 0 HA PHE A 656 0.907 -0.261 -1.040 1.00 11.12 H new ATOM 0 HB2 PHE A 656 -0.143 1.871 -1.303 1.00 23.02 H new ATOM 0 HB3 PHE A 656 1.330 2.618 -1.890 1.00 23.02 H new ATOM 0 HD1 PHE A 656 -0.116 -0.645 -2.960 1.00 21.11 H new ATOM 0 HD2 PHE A 656 0.668 3.409 -4.008 1.00 23.41 H new ATOM 0 HE1 PHE A 656 -0.801 -1.111 -5.273 1.00 61.33 H new ATOM 0 HE2 PHE A 656 -0.014 2.946 -6.321 1.00 51.11 H new ATOM 0 HZ PHE A 656 -0.757 0.685 -6.957 1.00 11.21 H new ATOM 315 N MET A 657 3.735 0.805 -2.342 1.00 72.10 N ATOM 316 CA MET A 657 4.821 0.445 -3.246 1.00 62.21 C ATOM 317 C MET A 657 5.540 -0.809 -2.759 1.00 41.10 C ATOM 318 O MET A 657 5.668 -1.788 -3.495 1.00 20.32 O ATOM 319 CB MET A 657 5.816 1.601 -3.370 1.00 40.30 C ATOM 320 CG MET A 657 5.241 2.825 -4.065 1.00 2.41 C ATOM 321 SD MET A 657 6.504 3.814 -4.888 1.00 33.00 S ATOM 322 CE MET A 657 7.291 4.597 -3.481 1.00 42.42 C ATOM 0 H MET A 657 3.909 1.643 -1.787 1.00 72.10 H new ATOM 0 HA MET A 657 4.391 0.239 -4.226 1.00 62.21 H new ATOM 0 HB2 MET A 657 6.157 1.885 -2.374 1.00 40.30 H new ATOM 0 HB3 MET A 657 6.692 1.258 -3.921 1.00 40.30 H new ATOM 0 HG2 MET A 657 4.499 2.507 -4.798 1.00 2.41 H new ATOM 0 HG3 MET A 657 4.721 3.443 -3.333 1.00 2.41 H new ATOM 0 HE1 MET A 657 8.097 5.244 -3.828 1.00 42.42 H new ATOM 0 HE2 MET A 657 6.557 5.192 -2.938 1.00 42.42 H new ATOM 0 HE3 MET A 657 7.699 3.832 -2.820 1.00 42.42 H new ATOM 332 N MET A 658 6.008 -0.773 -1.515 1.00 40.20 N ATOM 333 CA MET A 658 6.713 -1.908 -0.931 1.00 3.52 C ATOM 334 C MET A 658 5.843 -3.160 -0.956 1.00 2.44 C ATOM 335 O MET A 658 6.259 -4.208 -1.451 1.00 62.41 O ATOM 336 CB MET A 658 7.130 -1.591 0.506 1.00 33.04 C ATOM 337 CG MET A 658 8.340 -0.676 0.600 1.00 12.41 C ATOM 338 SD MET A 658 9.106 -0.703 2.232 1.00 61.23 S ATOM 339 CE MET A 658 7.660 -0.635 3.287 1.00 60.42 C ATOM 0 H MET A 658 5.912 0.029 -0.893 1.00 40.20 H new ATOM 0 HA MET A 658 7.605 -2.096 -1.528 1.00 3.52 H new ATOM 0 HB2 MET A 658 6.292 -1.126 1.025 1.00 33.04 H new ATOM 0 HB3 MET A 658 7.349 -2.524 1.026 1.00 33.04 H new ATOM 0 HG2 MET A 658 9.075 -0.975 -0.147 1.00 12.41 H new ATOM 0 HG3 MET A 658 8.039 0.344 0.361 1.00 12.41 H new ATOM 0 HE1 MET A 658 7.903 -0.097 4.203 1.00 60.42 H new ATOM 0 HE2 MET A 658 6.853 -0.119 2.766 1.00 60.42 H new ATOM 0 HE3 MET A 658 7.342 -1.648 3.535 1.00 60.42 H new ATOM 349 N LEU A 659 4.633 -3.045 -0.419 1.00 2.33 N ATOM 350 CA LEU A 659 3.704 -4.169 -0.379 1.00 45.32 C ATOM 351 C LEU A 659 3.479 -4.740 -1.776 1.00 64.20 C ATOM 352 O LEU A 659 3.565 -5.949 -1.985 1.00 70.45 O ATOM 353 CB LEU A 659 2.369 -3.731 0.225 1.00 4.44 C ATOM 354 CG LEU A 659 2.369 -3.460 1.730 1.00 75.45 C ATOM 355 CD1 LEU A 659 0.958 -3.183 2.224 1.00 75.24 C ATOM 356 CD2 LEU A 659 2.980 -4.633 2.483 1.00 1.22 C ATOM 0 H LEU A 659 4.273 -2.185 -0.005 1.00 2.33 H new ATOM 0 HA LEU A 659 4.141 -4.948 0.246 1.00 45.32 H new ATOM 0 HB2 LEU A 659 2.041 -2.826 -0.287 1.00 4.44 H new ATOM 0 HB3 LEU A 659 1.628 -4.502 0.015 1.00 4.44 H new ATOM 0 HG LEU A 659 2.977 -2.576 1.920 1.00 75.45 H new ATOM 0 HD11 LEU A 659 0.979 -2.993 3.297 1.00 75.24 H new ATOM 0 HD12 LEU A 659 0.557 -2.311 1.708 1.00 75.24 H new ATOM 0 HD13 LEU A 659 0.325 -4.047 2.021 1.00 75.24 H new ATOM 0 HD21 LEU A 659 2.972 -4.423 3.553 1.00 1.22 H new ATOM 0 HD22 LEU A 659 2.399 -5.534 2.286 1.00 1.22 H new ATOM 0 HD23 LEU A 659 4.007 -4.783 2.151 1.00 1.22 H new ATOM 368 N GLY A 660 3.193 -3.860 -2.731 1.00 21.45 N ATOM 369 CA GLY A 660 2.963 -4.294 -4.096 1.00 14.21 C ATOM 370 C GLY A 660 4.171 -4.985 -4.695 1.00 62.42 C ATOM 371 O GLY A 660 4.067 -6.095 -5.214 1.00 10.41 O ATOM 0 H GLY A 660 3.117 -2.854 -2.583 1.00 21.45 H new ATOM 0 HA2 GLY A 660 2.111 -4.973 -4.119 1.00 14.21 H new ATOM 0 HA3 GLY A 660 2.700 -3.432 -4.709 1.00 14.21 H new ATOM 375 N GLY A 661 5.323 -4.324 -4.627 1.00 62.44 N ATOM 376 CA GLY A 661 6.540 -4.897 -5.173 1.00 33.02 C ATOM 377 C GLY A 661 6.992 -6.130 -4.416 1.00 1.22 C ATOM 378 O GLY A 661 7.581 -7.043 -4.995 1.00 61.22 O ATOM 0 H GLY A 661 5.435 -3.403 -4.204 1.00 62.44 H new ATOM 0 HA2 GLY A 661 6.378 -5.156 -6.219 1.00 33.02 H new ATOM 0 HA3 GLY A 661 7.332 -4.149 -5.149 1.00 33.02 H new ATOM 382 N THR A 662 6.717 -6.157 -3.116 1.00 41.35 N ATOM 383 CA THR A 662 7.101 -7.286 -2.277 1.00 1.12 C ATOM 384 C THR A 662 6.218 -8.499 -2.550 1.00 14.33 C ATOM 385 O THR A 662 6.714 -9.595 -2.810 1.00 73.23 O ATOM 386 CB THR A 662 7.017 -6.929 -0.781 1.00 0.31 C ATOM 387 OG1 THR A 662 7.996 -5.935 -0.459 1.00 11.22 O ATOM 388 CG2 THR A 662 7.235 -8.162 0.083 1.00 44.10 C ATOM 0 H THR A 662 6.230 -5.410 -2.621 1.00 41.35 H new ATOM 0 HA THR A 662 8.134 -7.529 -2.527 1.00 1.12 H new ATOM 0 HB THR A 662 6.021 -6.536 -0.579 1.00 0.31 H new ATOM 0 HG1 THR A 662 7.669 -5.053 -0.733 1.00 11.22 H new ATOM 0 HG21 THR A 662 7.171 -7.885 1.135 1.00 44.10 H new ATOM 0 HG22 THR A 662 6.470 -8.905 -0.144 1.00 44.10 H new ATOM 0 HG23 THR A 662 8.220 -8.581 -0.123 1.00 44.10 H new ATOM 396 N PHE A 663 4.906 -8.295 -2.488 1.00 51.30 N ATOM 397 CA PHE A 663 3.953 -9.373 -2.727 1.00 71.51 C ATOM 398 C PHE A 663 4.199 -10.024 -4.085 1.00 22.05 C ATOM 399 O PHE A 663 4.382 -11.238 -4.181 1.00 43.42 O ATOM 400 CB PHE A 663 2.521 -8.841 -2.655 1.00 33.05 C ATOM 401 CG PHE A 663 1.536 -9.841 -2.119 1.00 13.21 C ATOM 402 CD1 PHE A 663 1.435 -11.103 -2.682 1.00 72.41 C ATOM 403 CD2 PHE A 663 0.712 -9.519 -1.053 1.00 2.31 C ATOM 404 CE1 PHE A 663 0.529 -12.025 -2.192 1.00 35.01 C ATOM 405 CE2 PHE A 663 -0.196 -10.436 -0.558 1.00 55.15 C ATOM 406 CZ PHE A 663 -0.286 -11.691 -1.128 1.00 15.44 C ATOM 0 H PHE A 663 4.479 -7.394 -2.274 1.00 51.30 H new ATOM 0 HA PHE A 663 4.092 -10.127 -1.952 1.00 71.51 H new ATOM 0 HB2 PHE A 663 2.503 -7.952 -2.025 1.00 33.05 H new ATOM 0 HB3 PHE A 663 2.206 -8.531 -3.652 1.00 33.05 H new ATOM 0 HD1 PHE A 663 2.071 -11.369 -3.513 1.00 72.41 H new ATOM 0 HD2 PHE A 663 0.780 -8.539 -0.603 1.00 2.31 H new ATOM 0 HE1 PHE A 663 0.459 -13.005 -2.640 1.00 35.01 H new ATOM 0 HE2 PHE A 663 -0.834 -10.172 0.273 1.00 55.15 H new ATOM 0 HZ PHE A 663 -0.993 -12.410 -0.742 1.00 15.44 H new ATOM 416 N LEU A 664 4.199 -9.208 -5.133 1.00 44.01 N ATOM 417 CA LEU A 664 4.421 -9.703 -6.488 1.00 3.35 C ATOM 418 C LEU A 664 5.761 -10.422 -6.592 1.00 30.52 C ATOM 419 O LEU A 664 5.841 -11.536 -7.110 1.00 73.20 O ATOM 420 CB LEU A 664 4.369 -8.547 -7.489 1.00 74.24 C ATOM 421 CG LEU A 664 3.023 -7.836 -7.625 1.00 20.22 C ATOM 422 CD1 LEU A 664 3.009 -6.951 -8.862 1.00 43.21 C ATOM 423 CD2 LEU A 664 1.888 -8.848 -7.678 1.00 55.03 C ATOM 0 H LEU A 664 4.048 -8.201 -5.071 1.00 44.01 H new ATOM 0 HA LEU A 664 3.629 -10.415 -6.723 1.00 3.35 H new ATOM 0 HB2 LEU A 664 5.119 -7.810 -7.201 1.00 74.24 H new ATOM 0 HB3 LEU A 664 4.656 -8.928 -8.469 1.00 74.24 H new ATOM 0 HG LEU A 664 2.878 -7.203 -6.749 1.00 20.22 H new ATOM 0 HD11 LEU A 664 2.043 -6.453 -8.942 1.00 43.21 H new ATOM 0 HD12 LEU A 664 3.797 -6.203 -8.783 1.00 43.21 H new ATOM 0 HD13 LEU A 664 3.177 -7.562 -9.749 1.00 43.21 H new ATOM 0 HD21 LEU A 664 0.937 -8.324 -7.775 1.00 55.03 H new ATOM 0 HD22 LEU A 664 2.028 -9.507 -8.535 1.00 55.03 H new ATOM 0 HD23 LEU A 664 1.885 -9.439 -6.762 1.00 55.03 H new ATOM 435 N TYR A 665 6.812 -9.779 -6.095 1.00 12.32 N ATOM 436 CA TYR A 665 8.151 -10.357 -6.132 1.00 3.44 C ATOM 437 C TYR A 665 8.184 -11.699 -5.408 1.00 74.05 C ATOM 438 O TYR A 665 8.711 -12.684 -5.926 1.00 21.42 O ATOM 439 CB TYR A 665 9.160 -9.399 -5.500 1.00 25.41 C ATOM 440 CG TYR A 665 10.476 -10.053 -5.144 1.00 41.42 C ATOM 441 CD1 TYR A 665 10.668 -10.640 -3.900 1.00 73.33 C ATOM 442 CD2 TYR A 665 11.528 -10.085 -6.052 1.00 4.05 C ATOM 443 CE1 TYR A 665 11.869 -11.238 -3.570 1.00 42.42 C ATOM 444 CE2 TYR A 665 12.731 -10.682 -5.731 1.00 45.44 C ATOM 445 CZ TYR A 665 12.897 -11.258 -4.490 1.00 13.33 C ATOM 446 OH TYR A 665 14.094 -11.854 -4.166 1.00 21.51 O ATOM 0 H TYR A 665 6.763 -8.857 -5.662 1.00 12.32 H new ATOM 0 HA TYR A 665 8.420 -10.521 -7.175 1.00 3.44 H new ATOM 0 HB2 TYR A 665 9.348 -8.576 -6.190 1.00 25.41 H new ATOM 0 HB3 TYR A 665 8.723 -8.967 -4.600 1.00 25.41 H new ATOM 0 HD1 TYR A 665 9.865 -10.629 -3.178 1.00 73.33 H new ATOM 0 HD2 TYR A 665 11.402 -9.635 -7.026 1.00 4.05 H new ATOM 0 HE1 TYR A 665 12.002 -11.687 -2.597 1.00 42.42 H new ATOM 0 HE2 TYR A 665 13.538 -10.697 -6.449 1.00 45.44 H new ATOM 0 HH TYR A 665 14.711 -11.783 -4.924 1.00 21.51 H new ATOM 456 N TRP A 666 7.617 -11.730 -4.208 1.00 54.32 N ATOM 457 CA TRP A 666 7.581 -12.952 -3.411 1.00 35.14 C ATOM 458 C TRP A 666 6.865 -14.070 -4.161 1.00 71.22 C ATOM 459 O TRP A 666 7.395 -15.172 -4.304 1.00 35.02 O ATOM 460 CB TRP A 666 6.886 -12.692 -2.073 1.00 62.12 C ATOM 461 CG TRP A 666 7.476 -13.471 -0.937 1.00 53.32 C ATOM 462 CD1 TRP A 666 8.542 -13.113 -0.164 1.00 31.33 C ATOM 463 CD2 TRP A 666 7.032 -14.742 -0.448 1.00 74.32 C ATOM 464 NE1 TRP A 666 8.789 -14.084 0.777 1.00 62.21 N ATOM 465 CE2 TRP A 666 7.876 -15.094 0.624 1.00 30.44 C ATOM 466 CE3 TRP A 666 6.004 -15.616 -0.809 1.00 23.03 C ATOM 467 CZ2 TRP A 666 7.721 -16.281 1.334 1.00 51.14 C ATOM 468 CZ3 TRP A 666 5.851 -16.794 -0.104 1.00 60.04 C ATOM 469 CH2 TRP A 666 6.706 -17.118 0.958 1.00 12.55 C ATOM 0 H TRP A 666 7.176 -10.924 -3.765 1.00 54.32 H new ATOM 0 HA TRP A 666 8.608 -13.265 -3.224 1.00 35.14 H new ATOM 0 HB2 TRP A 666 6.943 -11.628 -1.843 1.00 62.12 H new ATOM 0 HB3 TRP A 666 5.829 -12.942 -2.166 1.00 62.12 H new ATOM 0 HD1 TRP A 666 9.109 -12.200 -0.275 1.00 31.33 H new ATOM 0 HE1 TRP A 666 9.532 -14.057 1.476 1.00 62.21 H new ATOM 0 HE3 TRP A 666 5.340 -15.375 -1.626 1.00 23.03 H new ATOM 0 HZ2 TRP A 666 8.379 -16.533 2.153 1.00 51.14 H new ATOM 0 HZ3 TRP A 666 5.059 -17.477 -0.376 1.00 60.04 H new ATOM 0 HH2 TRP A 666 6.561 -18.047 1.490 1.00 12.55 H new ATOM 710 N THR B 640 -7.324 25.735 1.267 1.00 73.41 N ATOM 711 CA THR B 640 -7.488 25.320 -0.120 1.00 24.10 C ATOM 712 C THR B 640 -6.577 24.143 -0.454 1.00 32.25 C ATOM 713 O THR B 640 -7.028 23.128 -0.985 1.00 60.42 O ATOM 714 CB THR B 640 -7.190 26.477 -1.092 1.00 13.21 C ATOM 715 OG1 THR B 640 -8.053 27.586 -0.813 1.00 74.12 O ATOM 716 CG2 THR B 640 -7.376 26.033 -2.535 1.00 34.53 C ATOM 0 HA THR B 640 -8.528 25.016 -0.237 1.00 24.10 H new ATOM 0 HB THR B 640 -6.152 26.781 -0.953 1.00 13.21 H new ATOM 0 HG1 THR B 640 -8.245 27.618 0.148 1.00 74.12 H new ATOM 0 HG21 THR B 640 -7.160 26.867 -3.203 1.00 34.53 H new ATOM 0 HG22 THR B 640 -6.697 25.209 -2.752 1.00 34.53 H new ATOM 0 HG23 THR B 640 -8.405 25.705 -2.685 1.00 34.53 H new ATOM 724 N HIS B 641 -5.294 24.287 -0.137 1.00 65.53 N ATOM 725 CA HIS B 641 -4.320 23.234 -0.404 1.00 12.01 C ATOM 726 C HIS B 641 -4.667 21.965 0.369 1.00 61.22 C ATOM 727 O HIS B 641 -4.133 20.891 0.089 1.00 3.40 O ATOM 728 CB HIS B 641 -2.915 23.705 -0.029 1.00 74.45 C ATOM 729 CG HIS B 641 -2.656 23.705 1.446 1.00 74.32 C ATOM 730 ND1 HIS B 641 -1.606 23.023 2.026 1.00 11.42 N ATOM 731 CD2 HIS B 641 -3.316 24.310 2.460 1.00 52.33 C ATOM 732 CE1 HIS B 641 -1.634 23.208 3.334 1.00 73.04 C ATOM 733 NE2 HIS B 641 -2.662 23.986 3.623 1.00 50.25 N ATOM 0 H HIS B 641 -4.905 25.120 0.304 1.00 65.53 H new ATOM 0 HA HIS B 641 -4.348 23.008 -1.470 1.00 12.01 H new ATOM 0 HB2 HIS B 641 -2.183 23.062 -0.518 1.00 74.45 H new ATOM 0 HB3 HIS B 641 -2.763 24.713 -0.416 1.00 74.45 H new ATOM 0 HD2 HIS B 641 -4.194 24.932 2.371 1.00 52.33 H new ATOM 0 HE1 HIS B 641 -0.935 22.794 4.046 1.00 73.04 H new ATOM 0 HE2 HIS B 641 -2.927 24.296 4.558 1.00 50.25 H new ATOM 741 N LEU B 642 -5.562 22.097 1.342 1.00 65.04 N ATOM 742 CA LEU B 642 -5.979 20.960 2.155 1.00 1.32 C ATOM 743 C LEU B 642 -6.836 19.995 1.343 1.00 42.33 C ATOM 744 O LEU B 642 -6.807 18.784 1.565 1.00 42.14 O ATOM 745 CB LEU B 642 -6.757 21.444 3.380 1.00 1.20 C ATOM 746 CG LEU B 642 -5.916 21.958 4.549 1.00 14.31 C ATOM 747 CD1 LEU B 642 -6.728 22.911 5.412 1.00 13.14 C ATOM 748 CD2 LEU B 642 -5.392 20.797 5.381 1.00 14.34 C ATOM 0 H LEU B 642 -6.012 22.979 1.587 1.00 65.04 H new ATOM 0 HA LEU B 642 -5.084 20.432 2.485 1.00 1.32 H new ATOM 0 HB2 LEU B 642 -7.431 22.241 3.066 1.00 1.20 H new ATOM 0 HB3 LEU B 642 -7.378 20.623 3.739 1.00 1.20 H new ATOM 0 HG LEU B 642 -5.063 22.503 4.145 1.00 14.31 H new ATOM 0 HD11 LEU B 642 -6.113 23.267 6.239 1.00 13.14 H new ATOM 0 HD12 LEU B 642 -7.053 23.760 4.810 1.00 13.14 H new ATOM 0 HD13 LEU B 642 -7.601 22.391 5.806 1.00 13.14 H new ATOM 0 HD21 LEU B 642 -4.796 21.182 6.208 1.00 14.34 H new ATOM 0 HD22 LEU B 642 -6.231 20.224 5.775 1.00 14.34 H new ATOM 0 HD23 LEU B 642 -4.773 20.152 4.757 1.00 14.34 H new ATOM 760 N THR B 643 -7.599 20.538 0.400 1.00 4.44 N ATOM 761 CA THR B 643 -8.464 19.726 -0.446 1.00 24.22 C ATOM 762 C THR B 643 -7.656 18.707 -1.241 1.00 52.44 C ATOM 763 O THR B 643 -7.910 17.504 -1.166 1.00 4.12 O ATOM 764 CB THR B 643 -9.273 20.598 -1.426 1.00 74.54 C ATOM 765 OG1 THR B 643 -9.695 21.801 -0.775 1.00 11.31 O ATOM 766 CG2 THR B 643 -10.485 19.843 -1.948 1.00 10.32 C ATOM 0 H THR B 643 -7.635 21.538 0.203 1.00 4.44 H new ATOM 0 HA THR B 643 -9.153 19.203 0.218 1.00 24.22 H new ATOM 0 HB THR B 643 -8.632 20.849 -2.271 1.00 74.54 H new ATOM 0 HG1 THR B 643 -8.984 22.473 -0.836 1.00 11.31 H new ATOM 0 HG21 THR B 643 -11.040 20.479 -2.638 1.00 10.32 H new ATOM 0 HG22 THR B 643 -10.157 18.943 -2.468 1.00 10.32 H new ATOM 0 HG23 THR B 643 -11.128 19.565 -1.113 1.00 10.32 H new ATOM 774 N MET B 644 -6.680 19.194 -2.000 1.00 53.15 N ATOM 775 CA MET B 644 -5.832 18.323 -2.806 1.00 5.11 C ATOM 776 C MET B 644 -5.038 17.366 -1.923 1.00 71.30 C ATOM 777 O MET B 644 -5.008 16.160 -2.166 1.00 1.14 O ATOM 778 CB MET B 644 -4.878 19.156 -3.663 1.00 42.05 C ATOM 779 CG MET B 644 -5.585 20.029 -4.687 1.00 24.30 C ATOM 780 SD MET B 644 -4.452 21.116 -5.575 1.00 15.22 S ATOM 781 CE MET B 644 -4.246 20.213 -7.108 1.00 13.53 C ATOM 0 H MET B 644 -6.457 20.186 -2.074 1.00 53.15 H new ATOM 0 HA MET B 644 -6.476 17.735 -3.459 1.00 5.11 H new ATOM 0 HB2 MET B 644 -4.277 19.790 -3.011 1.00 42.05 H new ATOM 0 HB3 MET B 644 -4.190 18.487 -4.181 1.00 42.05 H new ATOM 0 HG2 MET B 644 -6.107 19.393 -5.402 1.00 24.30 H new ATOM 0 HG3 MET B 644 -6.341 20.632 -4.184 1.00 24.30 H new ATOM 0 HE1 MET B 644 -3.570 20.760 -7.765 1.00 13.53 H new ATOM 0 HE2 MET B 644 -3.829 19.228 -6.897 1.00 13.53 H new ATOM 0 HE3 MET B 644 -5.214 20.100 -7.597 1.00 13.53 H new ATOM 791 N ALA B 645 -4.395 17.913 -0.896 1.00 73.45 N ATOM 792 CA ALA B 645 -3.601 17.108 0.024 1.00 61.12 C ATOM 793 C ALA B 645 -4.451 16.023 0.677 1.00 33.30 C ATOM 794 O ALA B 645 -4.011 14.883 0.829 1.00 42.03 O ATOM 795 CB ALA B 645 -2.965 17.993 1.086 1.00 73.00 C ATOM 0 H ALA B 645 -4.409 18.910 -0.681 1.00 73.45 H new ATOM 0 HA ALA B 645 -2.811 16.620 -0.547 1.00 61.12 H new ATOM 0 HB1 ALA B 645 -2.375 17.379 1.766 1.00 73.00 H new ATOM 0 HB2 ALA B 645 -2.318 18.728 0.607 1.00 73.00 H new ATOM 0 HB3 ALA B 645 -3.746 18.507 1.646 1.00 73.00 H new ATOM 801 N LEU B 646 -5.669 16.385 1.063 1.00 45.25 N ATOM 802 CA LEU B 646 -6.582 15.442 1.700 1.00 40.01 C ATOM 803 C LEU B 646 -6.901 14.278 0.767 1.00 73.14 C ATOM 804 O LEU B 646 -6.917 13.120 1.185 1.00 51.15 O ATOM 805 CB LEU B 646 -7.873 16.150 2.111 1.00 20.12 C ATOM 806 CG LEU B 646 -7.847 16.864 3.463 1.00 72.20 C ATOM 807 CD1 LEU B 646 -8.842 18.014 3.479 1.00 75.43 C ATOM 808 CD2 LEU B 646 -8.143 15.884 4.589 1.00 14.13 C ATOM 0 H LEU B 646 -6.048 17.325 0.946 1.00 45.25 H new ATOM 0 HA LEU B 646 -6.093 15.046 2.590 1.00 40.01 H new ATOM 0 HB2 LEU B 646 -8.124 16.881 1.342 1.00 20.12 H new ATOM 0 HB3 LEU B 646 -8.678 15.415 2.127 1.00 20.12 H new ATOM 0 HG LEU B 646 -6.849 17.273 3.617 1.00 72.20 H new ATOM 0 HD11 LEU B 646 -8.809 18.510 4.449 1.00 75.43 H new ATOM 0 HD12 LEU B 646 -8.585 18.729 2.697 1.00 75.43 H new ATOM 0 HD13 LEU B 646 -9.846 17.629 3.302 1.00 75.43 H new ATOM 0 HD21 LEU B 646 -8.120 16.409 5.544 1.00 14.13 H new ATOM 0 HD22 LEU B 646 -9.130 15.445 4.440 1.00 14.13 H new ATOM 0 HD23 LEU B 646 -7.391 15.095 4.591 1.00 14.13 H new ATOM 820 N THR B 647 -7.154 14.593 -0.500 1.00 53.30 N ATOM 821 CA THR B 647 -7.471 13.574 -1.492 1.00 21.45 C ATOM 822 C THR B 647 -6.328 12.578 -1.643 1.00 72.31 C ATOM 823 O THR B 647 -6.547 11.368 -1.700 1.00 24.24 O ATOM 824 CB THR B 647 -7.776 14.202 -2.864 1.00 21.51 C ATOM 825 OG1 THR B 647 -8.853 15.138 -2.747 1.00 23.11 O ATOM 826 CG2 THR B 647 -8.136 13.132 -3.882 1.00 41.23 C ATOM 0 H THR B 647 -7.145 15.546 -0.863 1.00 53.30 H new ATOM 0 HA THR B 647 -8.358 13.051 -1.135 1.00 21.45 H new ATOM 0 HB THR B 647 -6.881 14.720 -3.207 1.00 21.51 H new ATOM 0 HG1 THR B 647 -8.561 15.908 -2.216 1.00 23.11 H new ATOM 0 HG21 THR B 647 -8.347 13.601 -4.843 1.00 41.23 H new ATOM 0 HG22 THR B 647 -7.302 12.439 -3.992 1.00 41.23 H new ATOM 0 HG23 THR B 647 -9.017 12.588 -3.542 1.00 41.23 H new ATOM 834 N VAL B 648 -5.104 13.095 -1.708 1.00 12.34 N ATOM 835 CA VAL B 648 -3.924 12.251 -1.851 1.00 53.13 C ATOM 836 C VAL B 648 -3.803 11.274 -0.687 1.00 52.22 C ATOM 837 O VAL B 648 -3.633 10.071 -0.888 1.00 13.35 O ATOM 838 CB VAL B 648 -2.638 13.094 -1.936 1.00 44.45 C ATOM 839 CG1 VAL B 648 -1.412 12.194 -1.967 1.00 33.43 C ATOM 840 CG2 VAL B 648 -2.675 14.000 -3.158 1.00 14.22 C ATOM 0 H VAL B 648 -4.905 14.094 -1.664 1.00 12.34 H new ATOM 0 HA VAL B 648 -4.045 11.692 -2.779 1.00 53.13 H new ATOM 0 HB VAL B 648 -2.576 13.723 -1.048 1.00 44.45 H new ATOM 0 HG11 VAL B 648 -0.512 12.807 -2.027 1.00 33.43 H new ATOM 0 HG12 VAL B 648 -1.380 11.591 -1.060 1.00 33.43 H new ATOM 0 HG13 VAL B 648 -1.464 11.539 -2.837 1.00 33.43 H new ATOM 0 HG21 VAL B 648 -1.759 14.589 -3.202 1.00 14.22 H new ATOM 0 HG22 VAL B 648 -2.760 13.392 -4.059 1.00 14.22 H new ATOM 0 HG23 VAL B 648 -3.533 14.669 -3.089 1.00 14.22 H new ATOM 850 N ILE B 649 -3.890 11.800 0.530 1.00 53.34 N ATOM 851 CA ILE B 649 -3.791 10.973 1.728 1.00 4.14 C ATOM 852 C ILE B 649 -4.843 9.868 1.720 1.00 33.25 C ATOM 853 O ILE B 649 -4.527 8.696 1.925 1.00 23.22 O ATOM 854 CB ILE B 649 -3.956 11.814 3.007 1.00 24.41 C ATOM 855 CG1 ILE B 649 -2.839 12.856 3.105 1.00 11.52 C ATOM 856 CG2 ILE B 649 -3.959 10.916 4.234 1.00 13.33 C ATOM 857 CD1 ILE B 649 -2.944 13.740 4.328 1.00 73.52 C ATOM 0 H ILE B 649 -4.029 12.794 0.713 1.00 53.34 H new ATOM 0 HA ILE B 649 -2.797 10.526 1.723 1.00 4.14 H new ATOM 0 HB ILE B 649 -4.912 12.336 2.961 1.00 24.41 H new ATOM 0 HG12 ILE B 649 -1.876 12.345 3.117 1.00 11.52 H new ATOM 0 HG13 ILE B 649 -2.857 13.481 2.212 1.00 11.52 H new ATOM 0 HG21 ILE B 649 -4.076 11.525 5.130 1.00 13.33 H new ATOM 0 HG22 ILE B 649 -4.785 10.209 4.165 1.00 13.33 H new ATOM 0 HG23 ILE B 649 -3.017 10.370 4.287 1.00 13.33 H new ATOM 0 HD11 ILE B 649 -2.121 14.454 4.333 1.00 73.52 H new ATOM 0 HD12 ILE B 649 -3.891 14.279 4.307 1.00 73.52 H new ATOM 0 HD13 ILE B 649 -2.896 13.125 5.227 1.00 73.52 H new ATOM 869 N ALA B 650 -6.094 10.250 1.483 1.00 72.41 N ATOM 870 CA ALA B 650 -7.191 9.291 1.445 1.00 60.12 C ATOM 871 C ALA B 650 -6.974 8.252 0.350 1.00 54.41 C ATOM 872 O ALA B 650 -7.196 7.060 0.560 1.00 62.32 O ATOM 873 CB ALA B 650 -8.515 10.012 1.238 1.00 71.31 C ATOM 0 H ALA B 650 -6.373 11.217 1.315 1.00 72.41 H new ATOM 0 HA ALA B 650 -7.220 8.770 2.402 1.00 60.12 H new ATOM 0 HB1 ALA B 650 -9.326 9.284 1.212 1.00 71.31 H new ATOM 0 HB2 ALA B 650 -8.681 10.710 2.058 1.00 71.31 H new ATOM 0 HB3 ALA B 650 -8.488 10.559 0.296 1.00 71.31 H new ATOM 879 N GLY B 651 -6.540 8.712 -0.819 1.00 2.14 N ATOM 880 CA GLY B 651 -6.303 7.809 -1.930 1.00 71.33 C ATOM 881 C GLY B 651 -5.357 6.681 -1.568 1.00 21.54 C ATOM 882 O GLY B 651 -5.666 5.509 -1.785 1.00 13.53 O ATOM 0 H GLY B 651 -6.348 9.694 -1.017 1.00 2.14 H new ATOM 0 HA2 GLY B 651 -7.253 7.390 -2.263 1.00 71.33 H new ATOM 0 HA3 GLY B 651 -5.891 8.370 -2.769 1.00 71.33 H new ATOM 886 N LEU B 652 -4.202 7.035 -1.017 1.00 73.45 N ATOM 887 CA LEU B 652 -3.206 6.043 -0.625 1.00 44.11 C ATOM 888 C LEU B 652 -3.778 5.075 0.405 1.00 30.01 C ATOM 889 O LEU B 652 -3.692 3.857 0.243 1.00 15.31 O ATOM 890 CB LEU B 652 -1.964 6.734 -0.059 1.00 55.23 C ATOM 891 CG LEU B 652 -1.234 7.684 -1.007 1.00 61.52 C ATOM 892 CD1 LEU B 652 -0.136 8.436 -0.270 1.00 12.53 C ATOM 893 CD2 LEU B 652 -0.655 6.918 -2.189 1.00 1.01 C ATOM 0 H LEU B 652 -3.931 8.001 -0.831 1.00 73.45 H new ATOM 0 HA LEU B 652 -2.925 5.476 -1.512 1.00 44.11 H new ATOM 0 HB2 LEU B 652 -2.257 7.294 0.829 1.00 55.23 H new ATOM 0 HB3 LEU B 652 -1.262 5.966 0.266 1.00 55.23 H new ATOM 0 HG LEU B 652 -1.953 8.410 -1.386 1.00 61.52 H new ATOM 0 HD11 LEU B 652 0.373 9.108 -0.962 1.00 12.53 H new ATOM 0 HD12 LEU B 652 -0.574 9.016 0.542 1.00 12.53 H new ATOM 0 HD13 LEU B 652 0.582 7.724 0.138 1.00 12.53 H new ATOM 0 HD21 LEU B 652 -0.139 7.611 -2.854 1.00 1.01 H new ATOM 0 HD22 LEU B 652 0.049 6.169 -1.827 1.00 1.01 H new ATOM 0 HD23 LEU B 652 -1.461 6.425 -2.733 1.00 1.01 H new ATOM 905 N VAL B 653 -4.363 5.625 1.465 1.00 50.54 N ATOM 906 CA VAL B 653 -4.953 4.809 2.521 1.00 3.14 C ATOM 907 C VAL B 653 -5.938 3.797 1.948 1.00 65.24 C ATOM 908 O VAL B 653 -5.847 2.601 2.226 1.00 52.20 O ATOM 909 CB VAL B 653 -5.678 5.682 3.562 1.00 55.44 C ATOM 910 CG1 VAL B 653 -6.505 4.815 4.501 1.00 12.02 C ATOM 911 CG2 VAL B 653 -4.678 6.522 4.342 1.00 11.53 C ATOM 0 H VAL B 653 -4.441 6.631 1.615 1.00 50.54 H new ATOM 0 HA VAL B 653 -4.135 4.278 3.008 1.00 3.14 H new ATOM 0 HB VAL B 653 -6.354 6.357 3.038 1.00 55.44 H new ATOM 0 HG11 VAL B 653 -7.011 5.448 5.230 1.00 12.02 H new ATOM 0 HG12 VAL B 653 -7.247 4.261 3.926 1.00 12.02 H new ATOM 0 HG13 VAL B 653 -5.851 4.115 5.020 1.00 12.02 H new ATOM 0 HG21 VAL B 653 -5.208 7.133 5.073 1.00 11.53 H new ATOM 0 HG22 VAL B 653 -3.976 5.867 4.857 1.00 11.53 H new ATOM 0 HG23 VAL B 653 -4.133 7.170 3.655 1.00 11.53 H new ATOM 921 N VAL B 654 -6.879 4.283 1.144 1.00 55.21 N ATOM 922 CA VAL B 654 -7.881 3.420 0.530 1.00 52.42 C ATOM 923 C VAL B 654 -7.225 2.295 -0.263 1.00 21.33 C ATOM 924 O VAL B 654 -7.726 1.171 -0.295 1.00 52.31 O ATOM 925 CB VAL B 654 -8.812 4.216 -0.403 1.00 13.44 C ATOM 926 CG1 VAL B 654 -9.826 3.293 -1.060 1.00 21.21 C ATOM 927 CG2 VAL B 654 -9.511 5.328 0.366 1.00 14.23 C ATOM 0 H VAL B 654 -6.968 5.270 0.903 1.00 55.21 H new ATOM 0 HA VAL B 654 -8.471 2.993 1.341 1.00 52.42 H new ATOM 0 HB VAL B 654 -8.209 4.671 -1.189 1.00 13.44 H new ATOM 0 HG11 VAL B 654 -10.475 3.873 -1.716 1.00 21.21 H new ATOM 0 HG12 VAL B 654 -9.304 2.536 -1.644 1.00 21.21 H new ATOM 0 HG13 VAL B 654 -10.427 2.807 -0.292 1.00 21.21 H new ATOM 0 HG21 VAL B 654 -10.165 5.881 -0.308 1.00 14.23 H new ATOM 0 HG22 VAL B 654 -10.103 4.896 1.173 1.00 14.23 H new ATOM 0 HG23 VAL B 654 -8.766 6.005 0.785 1.00 14.23 H new ATOM 937 N ILE B 655 -6.103 2.606 -0.903 1.00 14.10 N ATOM 938 CA ILE B 655 -5.378 1.621 -1.695 1.00 73.01 C ATOM 939 C ILE B 655 -4.783 0.533 -0.809 1.00 53.23 C ATOM 940 O ILE B 655 -4.998 -0.657 -1.040 1.00 40.22 O ATOM 941 CB ILE B 655 -4.248 2.277 -2.512 1.00 1.20 C ATOM 942 CG1 ILE B 655 -4.832 3.229 -3.558 1.00 43.20 C ATOM 943 CG2 ILE B 655 -3.389 1.212 -3.177 1.00 41.22 C ATOM 944 CD1 ILE B 655 -3.886 4.338 -3.960 1.00 31.12 C ATOM 0 H ILE B 655 -5.676 3.532 -0.888 1.00 14.10 H new ATOM 0 HA ILE B 655 -6.099 1.174 -2.380 1.00 73.01 H new ATOM 0 HB ILE B 655 -3.618 2.854 -1.835 1.00 1.20 H new ATOM 0 HG12 ILE B 655 -5.107 2.657 -4.445 1.00 43.20 H new ATOM 0 HG13 ILE B 655 -5.749 3.669 -3.166 1.00 43.20 H new ATOM 0 HG21 ILE B 655 -2.595 1.691 -3.750 1.00 41.22 H new ATOM 0 HG22 ILE B 655 -2.949 0.570 -2.414 1.00 41.22 H new ATOM 0 HG23 ILE B 655 -4.007 0.611 -3.844 1.00 41.22 H new ATOM 0 HD11 ILE B 655 -4.366 4.974 -4.704 1.00 31.12 H new ATOM 0 HD12 ILE B 655 -3.631 4.934 -3.084 1.00 31.12 H new ATOM 0 HD13 ILE B 655 -2.979 3.907 -4.383 1.00 31.12 H new ATOM 956 N PHE B 656 -4.034 0.948 0.208 1.00 2.41 N ATOM 957 CA PHE B 656 -3.409 0.008 1.131 1.00 3.14 C ATOM 958 C PHE B 656 -4.457 -0.867 1.810 1.00 2.31 C ATOM 959 O PHE B 656 -4.250 -2.065 2.004 1.00 14.31 O ATOM 960 CB PHE B 656 -2.596 0.762 2.186 1.00 52.33 C ATOM 961 CG PHE B 656 -2.167 -0.099 3.340 1.00 51.23 C ATOM 962 CD1 PHE B 656 -1.734 -1.399 3.128 1.00 21.53 C ATOM 963 CD2 PHE B 656 -2.196 0.390 4.636 1.00 2.42 C ATOM 964 CE1 PHE B 656 -1.339 -2.193 4.187 1.00 15.33 C ATOM 965 CE2 PHE B 656 -1.802 -0.399 5.700 1.00 44.35 C ATOM 966 CZ PHE B 656 -1.372 -1.693 5.474 1.00 10.15 C ATOM 0 H PHE B 656 -3.845 1.929 0.413 1.00 2.41 H new ATOM 0 HA PHE B 656 -2.741 -0.635 0.558 1.00 3.14 H new ATOM 0 HB2 PHE B 656 -1.712 1.190 1.714 1.00 52.33 H new ATOM 0 HB3 PHE B 656 -3.190 1.594 2.565 1.00 52.33 H new ATOM 0 HD1 PHE B 656 -1.705 -1.795 2.124 1.00 21.53 H new ATOM 0 HD2 PHE B 656 -2.531 1.401 4.817 1.00 2.42 H new ATOM 0 HE1 PHE B 656 -1.005 -3.204 4.009 1.00 15.33 H new ATOM 0 HE2 PHE B 656 -1.830 -0.006 6.705 1.00 44.35 H new ATOM 0 HZ PHE B 656 -1.062 -2.312 6.303 1.00 10.15 H new ATOM 976 N MET B 657 -5.585 -0.260 2.169 1.00 52.12 N ATOM 977 CA MET B 657 -6.666 -0.985 2.826 1.00 30.04 C ATOM 978 C MET B 657 -7.378 -1.908 1.842 1.00 54.45 C ATOM 979 O MET B 657 -7.498 -3.110 2.082 1.00 3.21 O ATOM 980 CB MET B 657 -7.669 -0.003 3.437 1.00 30.40 C ATOM 981 CG MET B 657 -7.102 0.801 4.595 1.00 23.41 C ATOM 982 SD MET B 657 -8.371 1.328 5.763 1.00 65.22 S ATOM 983 CE MET B 657 -9.164 2.637 4.833 1.00 23.12 C ATOM 0 H MET B 657 -5.773 0.731 2.016 1.00 52.12 H new ATOM 0 HA MET B 657 -6.232 -1.593 3.620 1.00 30.04 H new ATOM 0 HB2 MET B 657 -8.012 0.683 2.662 1.00 30.40 H new ATOM 0 HB3 MET B 657 -8.543 -0.556 3.782 1.00 30.40 H new ATOM 0 HG2 MET B 657 -6.358 0.201 5.119 1.00 23.41 H new ATOM 0 HG3 MET B 657 -6.586 1.678 4.205 1.00 23.41 H new ATOM 0 HE1 MET B 657 -8.947 3.598 5.300 1.00 23.12 H new ATOM 0 HE2 MET B 657 -8.787 2.637 3.810 1.00 23.12 H new ATOM 0 HE3 MET B 657 -10.242 2.474 4.822 1.00 23.12 H new ATOM 993 N MET B 658 -7.846 -1.340 0.737 1.00 43.22 N ATOM 994 CA MET B 658 -8.545 -2.115 -0.283 1.00 40.30 C ATOM 995 C MET B 658 -7.666 -3.250 -0.800 1.00 43.31 C ATOM 996 O MET B 658 -8.075 -4.412 -0.805 1.00 2.35 O ATOM 997 CB MET B 658 -8.964 -1.210 -1.443 1.00 50.44 C ATOM 998 CG MET B 658 -10.181 -0.353 -1.136 1.00 0.22 C ATOM 999 SD MET B 658 -10.949 0.321 -2.623 1.00 35.14 S ATOM 1000 CE MET B 658 -9.504 0.848 -3.540 1.00 64.22 C ATOM 0 H MET B 658 -7.755 -0.347 0.524 1.00 43.22 H new ATOM 0 HA MET B 658 -9.436 -2.547 0.171 1.00 40.30 H new ATOM 0 HB2 MET B 658 -8.129 -0.560 -1.706 1.00 50.44 H new ATOM 0 HB3 MET B 658 -9.175 -1.827 -2.316 1.00 50.44 H new ATOM 0 HG2 MET B 658 -10.913 -0.950 -0.592 1.00 0.22 H new ATOM 0 HG3 MET B 658 -9.887 0.466 -0.480 1.00 0.22 H new ATOM 0 HE1 MET B 658 -9.756 1.716 -4.149 1.00 64.22 H new ATOM 0 HE2 MET B 658 -8.708 1.112 -2.844 1.00 64.22 H new ATOM 0 HE3 MET B 658 -9.167 0.037 -4.186 1.00 64.22 H new ATOM 1010 N LEU B 659 -6.459 -2.907 -1.234 1.00 51.11 N ATOM 1011 CA LEU B 659 -5.523 -3.898 -1.754 1.00 31.21 C ATOM 1012 C LEU B 659 -5.302 -5.020 -0.745 1.00 14.02 C ATOM 1013 O LEU B 659 -5.388 -6.200 -1.083 1.00 5.01 O ATOM 1014 CB LEU B 659 -4.187 -3.236 -2.097 1.00 1.02 C ATOM 1015 CG LEU B 659 -4.184 -2.335 -3.333 1.00 62.32 C ATOM 1016 CD1 LEU B 659 -2.771 -1.868 -3.648 1.00 65.41 C ATOM 1017 CD2 LEU B 659 -4.785 -3.063 -4.526 1.00 61.34 C ATOM 0 H LEU B 659 -6.105 -1.950 -1.236 1.00 51.11 H new ATOM 0 HA LEU B 659 -5.952 -4.327 -2.659 1.00 31.21 H new ATOM 0 HB2 LEU B 659 -3.866 -2.644 -1.240 1.00 1.02 H new ATOM 0 HB3 LEU B 659 -3.442 -4.019 -2.240 1.00 1.02 H new ATOM 0 HG LEU B 659 -4.797 -1.459 -3.122 1.00 62.32 H new ATOM 0 HD11 LEU B 659 -2.787 -1.228 -4.530 1.00 65.41 H new ATOM 0 HD12 LEU B 659 -2.376 -1.308 -2.801 1.00 65.41 H new ATOM 0 HD13 LEU B 659 -2.136 -2.733 -3.839 1.00 65.41 H new ATOM 0 HD21 LEU B 659 -4.774 -2.406 -5.396 1.00 61.34 H new ATOM 0 HD22 LEU B 659 -4.199 -3.957 -4.739 1.00 61.34 H new ATOM 0 HD23 LEU B 659 -5.812 -3.348 -4.299 1.00 61.34 H new ATOM 1029 N GLY B 660 -5.018 -4.643 0.499 1.00 52.31 N ATOM 1030 CA GLY B 660 -4.791 -5.629 1.539 1.00 42.43 C ATOM 1031 C GLY B 660 -6.001 -6.512 1.774 1.00 55.42 C ATOM 1032 O GLY B 660 -5.895 -7.738 1.760 1.00 12.50 O ATOM 0 H GLY B 660 -4.941 -3.673 0.804 1.00 52.31 H new ATOM 0 HA2 GLY B 660 -3.939 -6.251 1.266 1.00 42.43 H new ATOM 0 HA3 GLY B 660 -4.530 -5.120 2.467 1.00 42.43 H new ATOM 1036 N GLY B 661 -7.154 -5.888 1.994 1.00 43.05 N ATOM 1037 CA GLY B 661 -8.371 -6.641 2.232 1.00 1.14 C ATOM 1038 C GLY B 661 -8.815 -7.427 1.014 1.00 55.42 C ATOM 1039 O GLY B 661 -9.412 -8.498 1.140 1.00 34.53 O ATOM 0 H GLY B 661 -7.267 -4.874 2.012 1.00 43.05 H new ATOM 0 HA2 GLY B 661 -8.213 -7.326 3.065 1.00 1.14 H new ATOM 0 HA3 GLY B 661 -9.166 -5.957 2.528 1.00 1.14 H new ATOM 1043 N THR B 662 -8.524 -6.897 -0.169 1.00 62.12 N ATOM 1044 CA THR B 662 -8.898 -7.555 -1.414 1.00 1.42 C ATOM 1045 C THR B 662 -8.009 -8.763 -1.688 1.00 35.13 C ATOM 1046 O THR B 662 -8.499 -9.867 -1.926 1.00 32.13 O ATOM 1047 CB THR B 662 -8.812 -6.586 -2.610 1.00 55.51 C ATOM 1048 OG1 THR B 662 -9.795 -5.555 -2.476 1.00 35.23 O ATOM 1049 CG2 THR B 662 -9.022 -7.327 -3.922 1.00 33.42 C ATOM 0 H THR B 662 -8.030 -6.013 -0.291 1.00 62.12 H new ATOM 0 HA THR B 662 -9.930 -7.887 -1.298 1.00 1.42 H new ATOM 0 HB THR B 662 -7.817 -6.140 -2.618 1.00 55.51 H new ATOM 0 HG1 THR B 662 -9.469 -4.871 -1.855 1.00 35.23 H new ATOM 0 HG21 THR B 662 -8.957 -6.623 -4.752 1.00 33.42 H new ATOM 0 HG22 THR B 662 -8.254 -8.092 -4.034 1.00 33.42 H new ATOM 0 HG23 THR B 662 -10.005 -7.797 -3.921 1.00 33.42 H new ATOM 1057 N PHE B 663 -6.698 -8.546 -1.651 1.00 32.23 N ATOM 1058 CA PHE B 663 -5.739 -9.617 -1.896 1.00 10.01 C ATOM 1059 C PHE B 663 -5.983 -10.792 -0.952 1.00 32.24 C ATOM 1060 O PHE B 663 -6.175 -11.926 -1.391 1.00 51.24 O ATOM 1061 CB PHE B 663 -4.310 -9.100 -1.724 1.00 70.55 C ATOM 1062 CG PHE B 663 -3.324 -9.741 -2.659 1.00 24.44 C ATOM 1063 CD1 PHE B 663 -3.209 -11.119 -2.727 1.00 74.33 C ATOM 1064 CD2 PHE B 663 -2.514 -8.964 -3.472 1.00 22.42 C ATOM 1065 CE1 PHE B 663 -2.302 -11.711 -3.587 1.00 34.14 C ATOM 1066 CE2 PHE B 663 -1.606 -9.550 -4.334 1.00 21.20 C ATOM 1067 CZ PHE B 663 -1.501 -10.925 -4.392 1.00 74.13 C ATOM 0 H PHE B 663 -6.276 -7.639 -1.454 1.00 32.23 H new ATOM 0 HA PHE B 663 -5.872 -9.963 -2.921 1.00 10.01 H new ATOM 0 HB2 PHE B 663 -4.301 -8.022 -1.882 1.00 70.55 H new ATOM 0 HB3 PHE B 663 -3.990 -9.274 -0.697 1.00 70.55 H new ATOM 0 HD1 PHE B 663 -3.835 -11.739 -2.102 1.00 74.33 H new ATOM 0 HD2 PHE B 663 -2.593 -7.888 -3.432 1.00 22.42 H new ATOM 0 HE1 PHE B 663 -2.220 -12.787 -3.629 1.00 34.14 H new ATOM 0 HE2 PHE B 663 -0.980 -8.933 -4.961 1.00 21.20 H new ATOM 0 HZ PHE B 663 -0.794 -11.386 -5.066 1.00 74.13 H new ATOM 1077 N LEU B 664 -5.974 -10.511 0.346 1.00 22.04 N ATOM 1078 CA LEU B 664 -6.195 -11.542 1.354 1.00 74.04 C ATOM 1079 C LEU B 664 -7.533 -12.240 1.135 1.00 71.43 C ATOM 1080 O LEU B 664 -7.610 -13.469 1.131 1.00 51.14 O ATOM 1081 CB LEU B 664 -6.148 -10.932 2.756 1.00 60.01 C ATOM 1082 CG LEU B 664 -4.806 -10.337 3.185 1.00 42.13 C ATOM 1083 CD1 LEU B 664 -4.792 -10.077 4.683 1.00 60.25 C ATOM 1084 CD2 LEU B 664 -3.663 -11.261 2.791 1.00 44.13 C ATOM 0 H LEU B 664 -5.816 -9.578 0.726 1.00 22.04 H new ATOM 0 HA LEU B 664 -5.401 -12.282 1.260 1.00 74.04 H new ATOM 0 HB2 LEU B 664 -6.905 -10.150 2.816 1.00 60.01 H new ATOM 0 HB3 LEU B 664 -6.428 -11.702 3.475 1.00 60.01 H new ATOM 0 HG LEU B 664 -4.671 -9.385 2.671 1.00 42.13 H new ATOM 0 HD11 LEU B 664 -3.829 -9.654 4.970 1.00 60.25 H new ATOM 0 HD12 LEU B 664 -5.587 -9.376 4.938 1.00 60.25 H new ATOM 0 HD13 LEU B 664 -4.950 -11.014 5.216 1.00 60.25 H new ATOM 0 HD21 LEU B 664 -2.716 -10.822 3.104 1.00 44.13 H new ATOM 0 HD22 LEU B 664 -3.793 -12.228 3.277 1.00 44.13 H new ATOM 0 HD23 LEU B 664 -3.661 -11.396 1.709 1.00 44.13 H new ATOM 1096 N TYR B 665 -8.585 -11.449 0.952 1.00 74.55 N ATOM 1097 CA TYR B 665 -9.919 -11.991 0.733 1.00 42.31 C ATOM 1098 C TYR B 665 -9.944 -12.900 -0.493 1.00 42.44 C ATOM 1099 O TYR B 665 -10.466 -14.014 -0.442 1.00 23.31 O ATOM 1100 CB TYR B 665 -10.931 -10.857 0.560 1.00 41.13 C ATOM 1101 CG TYR B 665 -12.245 -11.303 -0.043 1.00 71.41 C ATOM 1102 CD1 TYR B 665 -12.432 -11.307 -1.420 1.00 43.12 C ATOM 1103 CD2 TYR B 665 -13.296 -11.718 0.763 1.00 14.15 C ATOM 1104 CE1 TYR B 665 -13.631 -11.713 -1.976 1.00 74.22 C ATOM 1105 CE2 TYR B 665 -14.497 -12.127 0.216 1.00 13.25 C ATOM 1106 CZ TYR B 665 -14.659 -12.122 -1.153 1.00 43.11 C ATOM 1107 OH TYR B 665 -15.854 -12.527 -1.702 1.00 42.33 O ATOM 0 H TYR B 665 -8.538 -10.430 0.951 1.00 74.55 H new ATOM 0 HA TYR B 665 -10.191 -12.582 1.607 1.00 42.31 H new ATOM 0 HB2 TYR B 665 -11.123 -10.402 1.531 1.00 41.13 H new ATOM 0 HB3 TYR B 665 -10.494 -10.085 -0.073 1.00 41.13 H new ATOM 0 HD1 TYR B 665 -11.628 -10.988 -2.066 1.00 43.12 H new ATOM 0 HD2 TYR B 665 -13.173 -11.721 1.836 1.00 14.15 H new ATOM 0 HE1 TYR B 665 -13.762 -11.710 -3.048 1.00 74.22 H new ATOM 0 HE2 TYR B 665 -15.304 -12.449 0.857 1.00 13.25 H new ATOM 0 HH TYR B 665 -16.472 -12.784 -0.986 1.00 42.33 H new ATOM 1117 N TRP B 666 -9.376 -12.416 -1.591 1.00 70.30 N ATOM 1118 CA TRP B 666 -9.332 -13.184 -2.830 1.00 71.25 C ATOM 1119 C TRP B 666 -8.604 -14.509 -2.624 1.00 10.43 C ATOM 1120 O TRP B 666 -9.125 -15.572 -2.961 1.00 23.32 O ATOM 1121 CB TRP B 666 -8.642 -12.376 -3.931 1.00 50.21 C ATOM 1122 CG TRP B 666 -9.264 -12.563 -5.282 1.00 73.44 C ATOM 1123 CD1 TRP B 666 -10.331 -11.884 -5.794 1.00 44.40 C ATOM 1124 CD2 TRP B 666 -8.854 -13.492 -6.292 1.00 32.05 C ATOM 1125 NE1 TRP B 666 -10.612 -12.334 -7.062 1.00 61.53 N ATOM 1126 CE2 TRP B 666 -9.720 -13.320 -7.390 1.00 61.45 C ATOM 1127 CE3 TRP B 666 -7.841 -14.450 -6.376 1.00 75.12 C ATOM 1128 CZ2 TRP B 666 -9.600 -14.073 -8.556 1.00 11.24 C ATOM 1129 CZ3 TRP B 666 -7.724 -15.197 -7.533 1.00 10.31 C ATOM 1130 CH2 TRP B 666 -8.599 -15.004 -8.611 1.00 54.14 C ATOM 0 H TRP B 666 -8.940 -11.496 -1.649 1.00 70.30 H new ATOM 0 HA TRP B 666 -10.357 -13.397 -3.133 1.00 71.25 H new ATOM 0 HB2 TRP B 666 -8.671 -11.318 -3.668 1.00 50.21 H new ATOM 0 HB3 TRP B 666 -7.592 -12.664 -3.979 1.00 50.21 H new ATOM 0 HD1 TRP B 666 -10.875 -11.107 -5.278 1.00 44.40 H new ATOM 0 HE1 TRP B 666 -11.362 -11.990 -7.661 1.00 61.53 H new ATOM 0 HE3 TRP B 666 -7.161 -14.604 -5.551 1.00 75.12 H new ATOM 0 HZ2 TRP B 666 -10.274 -13.927 -9.387 1.00 11.24 H new ATOM 0 HZ3 TRP B 666 -6.945 -15.942 -7.608 1.00 10.31 H new ATOM 0 HH2 TRP B 666 -8.481 -15.602 -9.503 1.00 54.14 H new ATOM 1141 N ARG B 667 -7.399 -14.437 -2.069 1.00 14.14 N ATOM 1142 CA ARG B 667 -6.601 -15.630 -1.818 1.00 52.03 C ATOM 1143 C ARG B 667 -7.376 -16.636 -0.972 1.00 10.12 C ATOM 1144 O ARG B 667 -7.184 -17.845 -1.095 1.00 50.20 O ATOM 1145 CB ARG B 667 -5.293 -15.258 -1.116 1.00 5.42 C ATOM 1146 CG ARG B 667 -4.144 -14.988 -2.073 1.00 70.12 C ATOM 1147 CD ARG B 667 -2.859 -14.669 -1.325 1.00 71.32 C ATOM 1148 NE ARG B 667 -2.434 -15.775 -0.470 1.00 21.33 N ATOM 1149 CZ ARG B 667 -1.189 -15.931 -0.036 1.00 51.50 C ATOM 1150 NH1 ARG B 667 -0.251 -15.056 -0.372 1.00 43.24 N ATOM 1151 NH2 ARG B 667 -0.880 -16.964 0.739 1.00 23.23 N ATOM 0 H ARG B 667 -6.954 -13.564 -1.785 1.00 14.14 H new ATOM 0 HA ARG B 667 -6.371 -16.090 -2.779 1.00 52.03 H new ATOM 0 HB2 ARG B 667 -5.459 -14.373 -0.502 1.00 5.42 H new ATOM 0 HB3 ARG B 667 -5.010 -16.066 -0.441 1.00 5.42 H new ATOM 0 HG2 ARG B 667 -3.988 -15.858 -2.711 1.00 70.12 H new ATOM 0 HG3 ARG B 667 -4.402 -14.155 -2.727 1.00 70.12 H new ATOM 0 HD2 ARG B 667 -2.070 -14.441 -2.041 1.00 71.32 H new ATOM 0 HD3 ARG B 667 -3.006 -13.776 -0.717 1.00 71.32 H new ATOM 0 HE ARG B 667 -3.132 -16.465 -0.191 1.00 21.33 H new ATOM 0 HH11 ARG B 667 -0.485 -14.260 -0.966 1.00 43.24 H new ATOM 0 HH12 ARG B 667 0.705 -15.179 -0.037 1.00 43.24 H new ATOM 0 HH21 ARG B 667 -1.599 -17.638 1.001 1.00 23.23 H new ATOM 0 HH22 ARG B 667 0.077 -17.083 1.072 1.00 23.23 H new ATOM 1165 N GLY B 668 -8.253 -16.127 -0.112 1.00 65.11 N ATOM 1166 CA GLY B 668 -9.044 -16.993 0.742 1.00 4.12 C ATOM 1167 C GLY B 668 -10.246 -17.576 0.024 1.00 65.33 C ATOM 1168 O GLY B 668 -10.398 -18.795 -0.055 1.00 5.42 O ATOM 0 H GLY B 668 -8.430 -15.130 0.008 1.00 65.11 H new ATOM 0 HA2 GLY B 668 -8.417 -17.804 1.112 1.00 4.12 H new ATOM 0 HA3 GLY B 668 -9.382 -16.430 1.612 1.00 4.12 H new