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=-4.08!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.17 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 30:sc= 0.0764 USER MOD Single : B 641 HIS : no HD1:sc= -0.43 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 69:sc= 0.475 USER MOD Single : B 657 MET CE :methyl -111:sc= -0.493 (180deg=-4.62!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.89 (180deg=-3.98!) 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 5.004 4.468 0.656 1.00 50.22 N ATOM 261 CA VAL A 654 6.007 3.429 0.859 1.00 35.14 C ATOM 262 C VAL A 654 5.353 2.070 1.083 1.00 33.42 C ATOM 263 O VAL A 654 5.864 1.044 0.635 1.00 55.42 O ATOM 264 CB VAL A 654 6.915 3.755 2.060 1.00 41.13 C ATOM 265 CG1 VAL A 654 7.929 2.642 2.280 1.00 11.30 C ATOM 266 CG2 VAL A 654 7.614 5.090 1.853 1.00 10.11 C ATOM 0 HA VAL A 654 6.613 3.391 -0.046 1.00 35.14 H new ATOM 0 HB VAL A 654 6.294 3.831 2.953 1.00 41.13 H new ATOM 0 HG11 VAL A 654 8.562 2.890 3.132 1.00 11.30 H new ATOM 0 HG12 VAL A 654 7.405 1.706 2.476 1.00 11.30 H new ATOM 0 HG13 VAL A 654 8.547 2.532 1.389 1.00 11.30 H new ATOM 0 HG21 VAL A 654 8.251 5.304 2.711 1.00 10.11 H new ATOM 0 HG22 VAL A 654 8.224 5.045 0.951 1.00 10.11 H new ATOM 0 HG23 VAL A 654 6.869 5.879 1.749 1.00 10.11 H new ATOM 276 N ILE A 655 4.222 2.072 1.779 1.00 15.04 N ATOM 277 CA ILE A 655 3.498 0.839 2.062 1.00 2.44 C ATOM 278 C ILE A 655 2.926 0.232 0.785 1.00 30.53 C ATOM 279 O ILE A 655 3.150 -0.941 0.488 1.00 34.33 O ATOM 280 CB ILE A 655 2.350 1.077 3.061 1.00 11.53 C ATOM 281 CG1 ILE A 655 2.909 1.495 4.423 1.00 3.31 C ATOM 282 CG2 ILE A 655 1.496 -0.175 3.195 1.00 73.25 C ATOM 283 CD1 ILE A 655 1.943 2.319 5.246 1.00 25.42 C ATOM 0 H ILE A 655 3.787 2.913 2.157 1.00 15.04 H new ATOM 0 HA ILE A 655 4.215 0.146 2.502 1.00 2.44 H new ATOM 0 HB ILE A 655 1.721 1.883 2.684 1.00 11.53 H new ATOM 0 HG12 ILE A 655 3.182 0.601 4.985 1.00 3.31 H new ATOM 0 HG13 ILE A 655 3.824 2.067 4.271 1.00 3.31 H new ATOM 0 HG21 ILE A 655 0.689 0.009 3.904 1.00 73.25 H new ATOM 0 HG22 ILE A 655 1.074 -0.433 2.224 1.00 73.25 H new ATOM 0 HG23 ILE A 655 2.113 -0.999 3.553 1.00 73.25 H new ATOM 0 HD11 ILE A 655 2.406 2.579 6.198 1.00 25.42 H new ATOM 0 HD12 ILE A 655 1.689 3.230 4.705 1.00 25.42 H new ATOM 0 HD13 ILE A 655 1.037 1.742 5.429 1.00 25.42 H new ATOM 295 N PHE A 656 2.188 1.041 0.031 1.00 12.12 N ATOM 296 CA PHE A 656 1.586 0.584 -1.216 1.00 0.45 C ATOM 297 C PHE A 656 2.652 0.085 -2.186 1.00 74.42 C ATOM 298 O PHE A 656 2.467 -0.925 -2.863 1.00 42.34 O ATOM 299 CB PHE A 656 0.781 1.714 -1.862 1.00 41.20 C ATOM 300 CG PHE A 656 0.383 1.431 -3.283 1.00 71.24 C ATOM 301 CD1 PHE A 656 -0.032 0.164 -3.660 1.00 45.40 C ATOM 302 CD2 PHE A 656 0.426 2.431 -4.240 1.00 71.51 C ATOM 303 CE1 PHE A 656 -0.398 -0.100 -4.967 1.00 31.15 C ATOM 304 CE2 PHE A 656 0.061 2.173 -5.548 1.00 61.24 C ATOM 305 CZ PHE A 656 -0.352 0.907 -5.912 1.00 74.02 C ATOM 0 H PHE A 656 1.993 2.015 0.262 1.00 12.12 H new ATOM 0 HA PHE A 656 0.916 -0.244 -0.984 1.00 0.45 H new ATOM 0 HB2 PHE A 656 -0.117 1.894 -1.271 1.00 41.20 H new ATOM 0 HB3 PHE A 656 1.370 2.631 -1.834 1.00 41.20 H new ATOM 0 HD1 PHE A 656 -0.070 -0.626 -2.925 1.00 45.40 H new ATOM 0 HD2 PHE A 656 0.748 3.423 -3.961 1.00 71.51 H new ATOM 0 HE1 PHE A 656 -0.719 -1.092 -5.249 1.00 31.15 H new ATOM 0 HE2 PHE A 656 0.099 2.962 -6.285 1.00 61.24 H new ATOM 0 HZ PHE A 656 -0.639 0.704 -6.933 1.00 74.02 H new ATOM 315 N MET A 657 3.771 0.802 -2.246 1.00 3.25 N ATOM 316 CA MET A 657 4.868 0.433 -3.131 1.00 61.33 C ATOM 317 C MET A 657 5.574 -0.823 -2.628 1.00 32.23 C ATOM 318 O MET A 657 5.702 -1.808 -3.355 1.00 25.23 O ATOM 319 CB MET A 657 5.869 1.584 -3.246 1.00 42.21 C ATOM 320 CG MET A 657 5.308 2.810 -3.948 1.00 62.14 C ATOM 321 SD MET A 657 6.589 3.805 -4.737 1.00 44.54 S ATOM 322 CE MET A 657 7.352 4.568 -3.309 1.00 32.45 C ATOM 0 H MET A 657 3.940 1.641 -1.692 1.00 3.25 H new ATOM 0 HA MET A 657 4.452 0.224 -4.116 1.00 61.33 H new ATOM 0 HB2 MET A 657 6.200 1.867 -2.247 1.00 42.21 H new ATOM 0 HB3 MET A 657 6.749 1.237 -3.787 1.00 42.21 H new ATOM 0 HG2 MET A 657 4.584 2.494 -4.699 1.00 62.14 H new ATOM 0 HG3 MET A 657 4.770 3.424 -3.225 1.00 62.14 H new ATOM 0 HE1 MET A 657 8.166 5.216 -3.634 1.00 32.45 H new ATOM 0 HE2 MET A 657 6.610 5.159 -2.772 1.00 32.45 H new ATOM 0 HE3 MET A 657 7.745 3.794 -2.650 1.00 32.45 H new ATOM 332 N MET A 658 6.030 -0.780 -1.380 1.00 5.21 N ATOM 333 CA MET A 658 6.722 -1.915 -0.781 1.00 32.12 C ATOM 334 C MET A 658 5.848 -3.165 -0.816 1.00 31.11 C ATOM 335 O MET A 658 6.271 -4.217 -1.298 1.00 21.24 O ATOM 336 CB MET A 658 7.116 -1.594 0.662 1.00 53.04 C ATOM 337 CG MET A 658 8.327 -0.683 0.774 1.00 63.10 C ATOM 338 SD MET A 658 9.069 -0.711 2.416 1.00 61.33 S ATOM 339 CE MET A 658 7.609 -0.634 3.449 1.00 13.14 C ATOM 0 H MET A 658 5.933 0.028 -0.765 1.00 5.21 H new ATOM 0 HA MET A 658 7.624 -2.108 -1.362 1.00 32.12 H new ATOM 0 HB2 MET A 658 6.271 -1.124 1.165 1.00 53.04 H new ATOM 0 HB3 MET A 658 7.323 -2.525 1.189 1.00 53.04 H new ATOM 0 HG2 MET A 658 9.072 -0.984 0.038 1.00 63.10 H new ATOM 0 HG3 MET A 658 8.032 0.338 0.530 1.00 63.10 H new ATOM 0 HE1 MET A 658 7.841 -0.095 4.368 1.00 13.14 H new ATOM 0 HE2 MET A 658 6.813 -0.115 2.916 1.00 13.14 H new ATOM 0 HE3 MET A 658 7.283 -1.645 3.694 1.00 13.14 H new ATOM 349 N LEU A 659 4.629 -3.043 -0.303 1.00 51.10 N ATOM 350 CA LEU A 659 3.695 -4.165 -0.275 1.00 25.42 C ATOM 351 C LEU A 659 3.496 -4.741 -1.673 1.00 11.23 C ATOM 352 O LEU A 659 3.608 -5.949 -1.879 1.00 24.53 O ATOM 353 CB LEU A 659 2.350 -3.719 0.303 1.00 64.43 C ATOM 354 CG LEU A 659 2.324 -3.445 1.806 1.00 20.43 C ATOM 355 CD1 LEU A 659 0.904 -3.164 2.273 1.00 64.13 C ATOM 356 CD2 LEU A 659 2.918 -4.617 2.574 1.00 21.24 C ATOM 0 H LEU A 659 4.264 -2.180 0.099 1.00 51.10 H new ATOM 0 HA LEU A 659 4.117 -4.943 0.362 1.00 25.42 H new ATOM 0 HB2 LEU A 659 2.036 -2.814 -0.217 1.00 64.43 H new ATOM 0 HB3 LEU A 659 1.609 -4.487 0.081 1.00 64.43 H new ATOM 0 HG LEU A 659 2.932 -2.562 2.005 1.00 20.43 H new ATOM 0 HD11 LEU A 659 0.905 -2.971 3.346 1.00 64.13 H new ATOM 0 HD12 LEU A 659 0.514 -2.292 1.748 1.00 64.13 H new ATOM 0 HD13 LEU A 659 0.273 -4.027 2.060 1.00 64.13 H new ATOM 0 HD21 LEU A 659 2.891 -4.403 3.642 1.00 21.24 H new ATOM 0 HD22 LEU A 659 2.339 -5.517 2.369 1.00 21.24 H new ATOM 0 HD23 LEU A 659 3.951 -4.771 2.261 1.00 21.24 H new ATOM 368 N GLY A 660 3.201 -3.867 -2.631 1.00 43.54 N ATOM 369 CA GLY A 660 2.992 -4.309 -3.998 1.00 32.34 C ATOM 370 C GLY A 660 4.220 -4.976 -4.585 1.00 45.34 C ATOM 371 O GLY A 660 4.140 -6.084 -5.114 1.00 43.11 O ATOM 0 H GLY A 660 3.103 -2.862 -2.485 1.00 43.54 H new ATOM 0 HA2 GLY A 660 2.155 -5.006 -4.027 1.00 32.34 H new ATOM 0 HA3 GLY A 660 2.717 -3.454 -4.615 1.00 32.34 H new ATOM 375 N GLY A 661 5.361 -4.300 -4.494 1.00 13.11 N ATOM 376 CA GLY A 661 6.594 -4.850 -5.026 1.00 64.30 C ATOM 377 C GLY A 661 7.039 -6.097 -4.289 1.00 30.51 C ATOM 378 O GLY A 661 7.628 -7.001 -4.881 1.00 72.43 O ATOM 0 H GLY A 661 5.454 -3.381 -4.061 1.00 13.11 H new ATOM 0 HA2 GLY A 661 6.457 -5.085 -6.082 1.00 64.30 H new ATOM 0 HA3 GLY A 661 7.380 -4.097 -4.966 1.00 64.30 H new ATOM 382 N THR A 662 6.759 -6.146 -2.990 1.00 42.01 N ATOM 383 CA THR A 662 7.136 -7.290 -2.170 1.00 32.41 C ATOM 384 C THR A 662 6.251 -8.495 -2.466 1.00 31.22 C ATOM 385 O THR A 662 6.746 -9.590 -2.734 1.00 63.23 O ATOM 386 CB THR A 662 7.048 -6.958 -0.668 1.00 1.20 C ATOM 387 OG1 THR A 662 8.016 -5.959 -0.329 1.00 11.50 O ATOM 388 CG2 THR A 662 7.278 -8.203 0.176 1.00 61.22 C ATOM 0 H THR A 662 6.272 -5.406 -2.484 1.00 42.01 H new ATOM 0 HA THR A 662 8.169 -7.532 -2.421 1.00 32.41 H new ATOM 0 HB THR A 662 6.048 -6.578 -0.461 1.00 1.20 H new ATOM 0 HG1 THR A 662 7.680 -5.076 -0.590 1.00 11.50 H new ATOM 0 HG21 THR A 662 7.211 -7.944 1.233 1.00 61.22 H new ATOM 0 HG22 THR A 662 6.521 -8.950 -0.063 1.00 61.22 H new ATOM 0 HG23 THR A 662 8.267 -8.609 -0.036 1.00 61.22 H new ATOM 396 N PHE A 663 4.939 -8.287 -2.414 1.00 60.54 N ATOM 397 CA PHE A 663 3.985 -9.357 -2.678 1.00 32.13 C ATOM 398 C PHE A 663 4.225 -9.974 -4.052 1.00 4.25 C ATOM 399 O PHE A 663 4.408 -11.186 -4.179 1.00 34.05 O ATOM 400 CB PHE A 663 2.553 -8.826 -2.586 1.00 2.24 C ATOM 401 CG PHE A 663 1.570 -9.837 -2.071 1.00 1.02 C ATOM 402 CD1 PHE A 663 1.454 -11.079 -2.674 1.00 13.33 C ATOM 403 CD2 PHE A 663 0.762 -9.546 -0.984 1.00 50.31 C ATOM 404 CE1 PHE A 663 0.549 -12.012 -2.202 1.00 33.23 C ATOM 405 CE2 PHE A 663 -0.145 -10.474 -0.508 1.00 13.41 C ATOM 406 CZ PHE A 663 -0.251 -11.709 -1.116 1.00 63.43 C ATOM 0 H PHE A 663 4.513 -7.387 -2.191 1.00 60.54 H new ATOM 0 HA PHE A 663 4.127 -10.131 -1.924 1.00 32.13 H new ATOM 0 HB2 PHE A 663 2.539 -7.953 -1.934 1.00 2.24 H new ATOM 0 HB3 PHE A 663 2.234 -8.491 -3.573 1.00 2.24 H new ATOM 0 HD1 PHE A 663 2.077 -11.321 -3.522 1.00 13.33 H new ATOM 0 HD2 PHE A 663 0.842 -8.582 -0.503 1.00 50.31 H new ATOM 0 HE1 PHE A 663 0.467 -12.976 -2.681 1.00 33.23 H new ATOM 0 HE2 PHE A 663 -0.770 -10.233 0.339 1.00 13.41 H new ATOM 0 HZ PHE A 663 -0.957 -12.437 -0.744 1.00 63.43 H new ATOM 416 N LEU A 664 4.220 -9.133 -5.081 1.00 13.13 N ATOM 417 CA LEU A 664 4.436 -9.594 -6.448 1.00 55.42 C ATOM 418 C LEU A 664 5.771 -10.321 -6.572 1.00 51.13 C ATOM 419 O LEU A 664 5.847 -11.408 -7.146 1.00 3.24 O ATOM 420 CB LEU A 664 4.393 -8.412 -7.418 1.00 13.41 C ATOM 421 CG LEU A 664 3.046 -7.700 -7.549 1.00 33.23 C ATOM 422 CD1 LEU A 664 3.041 -6.789 -8.766 1.00 43.24 C ATOM 423 CD2 LEU A 664 1.914 -8.712 -7.632 1.00 10.45 C ATOM 0 H LEU A 664 4.069 -8.128 -4.994 1.00 13.13 H new ATOM 0 HA LEU A 664 3.638 -10.292 -6.701 1.00 55.42 H new ATOM 0 HB2 LEU A 664 5.138 -7.682 -7.103 1.00 13.41 H new ATOM 0 HB3 LEU A 664 4.692 -8.766 -8.405 1.00 13.41 H new ATOM 0 HG LEU A 664 2.892 -7.086 -6.661 1.00 33.23 H new ATOM 0 HD11 LEU A 664 2.075 -6.291 -8.843 1.00 43.24 H new ATOM 0 HD12 LEU A 664 3.828 -6.041 -8.664 1.00 43.24 H new ATOM 0 HD13 LEU A 664 3.217 -7.381 -9.664 1.00 43.24 H new ATOM 0 HD21 LEU A 664 0.963 -8.187 -7.725 1.00 10.45 H new ATOM 0 HD22 LEU A 664 2.062 -9.352 -8.502 1.00 10.45 H new ATOM 0 HD23 LEU A 664 1.905 -9.323 -6.729 1.00 10.45 H new ATOM 435 N TYR A 665 6.822 -9.715 -6.030 1.00 42.20 N ATOM 436 CA TYR A 665 8.155 -10.305 -6.081 1.00 2.22 C ATOM 437 C TYR A 665 8.176 -11.663 -5.386 1.00 61.34 C ATOM 438 O TYR A 665 8.674 -12.645 -5.936 1.00 60.31 O ATOM 439 CB TYR A 665 9.174 -9.369 -5.429 1.00 14.20 C ATOM 440 CG TYR A 665 10.477 -10.048 -5.071 1.00 64.15 C ATOM 441 CD1 TYR A 665 10.651 -10.656 -3.835 1.00 30.11 C ATOM 442 CD2 TYR A 665 11.534 -10.083 -5.972 1.00 25.31 C ATOM 443 CE1 TYR A 665 11.840 -11.276 -3.505 1.00 53.11 C ATOM 444 CE2 TYR A 665 12.727 -10.702 -5.652 1.00 45.35 C ATOM 445 CZ TYR A 665 12.874 -11.297 -4.416 1.00 30.41 C ATOM 446 OH TYR A 665 14.060 -11.915 -4.091 1.00 65.14 O ATOM 0 H TYR A 665 6.777 -8.816 -5.550 1.00 42.20 H new ATOM 0 HA TYR A 665 8.422 -10.449 -7.128 1.00 2.22 H new ATOM 0 HB2 TYR A 665 9.380 -8.541 -6.107 1.00 14.20 H new ATOM 0 HB3 TYR A 665 8.737 -8.941 -4.527 1.00 14.20 H new ATOM 0 HD1 TYR A 665 9.842 -10.644 -3.119 1.00 30.11 H new ATOM 0 HD2 TYR A 665 11.421 -9.618 -6.940 1.00 25.31 H new ATOM 0 HE1 TYR A 665 11.959 -11.742 -2.538 1.00 53.11 H new ATOM 0 HE2 TYR A 665 13.539 -10.720 -6.364 1.00 45.35 H new ATOM 0 HH TYR A 665 14.684 -11.841 -4.843 1.00 65.14 H new ATOM 456 N TRP A 666 7.632 -11.709 -4.176 1.00 11.41 N ATOM 457 CA TRP A 666 7.587 -12.947 -3.405 1.00 62.33 C ATOM 458 C TRP A 666 6.876 -14.047 -4.184 1.00 50.34 C ATOM 459 O TRP A 666 7.406 -15.148 -4.346 1.00 15.42 O ATOM 460 CB TRP A 666 6.882 -12.714 -2.068 1.00 52.22 C ATOM 461 CG TRP A 666 7.460 -13.520 -0.944 1.00 1.30 C ATOM 462 CD1 TRP A 666 8.493 -13.163 -0.126 1.00 34.21 C ATOM 463 CD2 TRP A 666 7.037 -14.819 -0.516 1.00 41.21 C ATOM 464 NE1 TRP A 666 8.739 -14.162 0.785 1.00 2.11 N ATOM 465 CE2 TRP A 666 7.858 -15.189 0.567 1.00 60.35 C ATOM 466 CE3 TRP A 666 6.043 -15.705 -0.941 1.00 10.10 C ATOM 467 CZ2 TRP A 666 7.715 -16.407 1.227 1.00 34.44 C ATOM 468 CZ3 TRP A 666 5.903 -16.914 -0.284 1.00 24.24 C ATOM 469 CH2 TRP A 666 6.734 -17.254 0.791 1.00 60.35 C ATOM 0 H TRP A 666 7.216 -10.904 -3.707 1.00 11.41 H new ATOM 0 HA TRP A 666 8.612 -13.266 -3.216 1.00 62.33 H new ATOM 0 HB2 TRP A 666 6.940 -11.656 -1.814 1.00 52.22 H new ATOM 0 HB3 TRP A 666 5.825 -12.958 -2.175 1.00 52.22 H new ATOM 0 HD1 TRP A 666 9.037 -12.232 -0.186 1.00 34.21 H new ATOM 0 HE1 TRP A 666 9.460 -14.142 1.506 1.00 2.11 H new ATOM 0 HE3 TRP A 666 5.396 -15.450 -1.767 1.00 10.10 H new ATOM 0 HZ2 TRP A 666 8.356 -16.673 2.054 1.00 34.44 H new ATOM 0 HZ3 TRP A 666 5.140 -17.608 -0.605 1.00 24.24 H new ATOM 0 HH2 TRP A 666 6.597 -18.204 1.286 1.00 60.35 H new ATOM 710 N THR B 640 -7.580 25.684 1.273 1.00 20.43 N ATOM 711 CA THR B 640 -7.701 25.321 -0.133 1.00 5.21 C ATOM 712 C THR B 640 -6.782 24.155 -0.481 1.00 41.24 C ATOM 713 O THR B 640 -7.216 23.162 -1.067 1.00 23.24 O ATOM 714 CB THR B 640 -7.370 26.512 -1.052 1.00 63.34 C ATOM 715 OG1 THR B 640 -8.244 27.609 -0.765 1.00 31.33 O ATOM 716 CG2 THR B 640 -7.504 26.120 -2.516 1.00 3.14 C ATOM 0 HA THR B 640 -8.737 25.024 -0.294 1.00 5.21 H new ATOM 0 HB THR B 640 -6.338 26.811 -0.866 1.00 63.34 H new ATOM 0 HG1 THR B 640 -8.507 27.579 0.179 1.00 31.33 H new ATOM 0 HG21 THR B 640 -7.265 26.977 -3.146 1.00 3.14 H new ATOM 0 HG22 THR B 640 -6.817 25.304 -2.739 1.00 3.14 H new ATOM 0 HG23 THR B 640 -8.526 25.798 -2.714 1.00 3.14 H new ATOM 724 N HIS B 641 -5.510 24.280 -0.116 1.00 3.24 N ATOM 725 CA HIS B 641 -4.530 23.235 -0.388 1.00 72.31 C ATOM 726 C HIS B 641 -4.881 21.954 0.361 1.00 52.45 C ATOM 727 O HIS B 641 -4.316 20.891 0.093 1.00 3.02 O ATOM 728 CB HIS B 641 -3.130 23.704 0.007 1.00 31.00 C ATOM 729 CG HIS B 641 -2.898 23.716 1.487 1.00 13.30 C ATOM 730 ND1 HIS B 641 -2.606 22.580 2.212 1.00 53.20 N ATOM 731 CD2 HIS B 641 -2.914 24.735 2.378 1.00 11.32 C ATOM 732 CE1 HIS B 641 -2.455 22.900 3.485 1.00 55.21 C ATOM 733 NE2 HIS B 641 -2.637 24.202 3.612 1.00 31.41 N ATOM 0 H HIS B 641 -5.134 25.095 0.369 1.00 3.24 H new ATOM 0 HA HIS B 641 -4.546 23.025 -1.458 1.00 72.31 H new ATOM 0 HB2 HIS B 641 -2.392 23.054 -0.463 1.00 31.00 H new ATOM 0 HB3 HIS B 641 -2.967 24.708 -0.386 1.00 31.00 H new ATOM 0 HD2 HIS B 641 -3.109 25.774 2.159 1.00 11.32 H new ATOM 0 HE1 HIS B 641 -2.222 22.214 4.286 1.00 55.21 H new ATOM 0 HE2 HIS B 641 -2.581 24.726 4.485 1.00 31.41 H new ATOM 741 N LEU B 642 -5.814 22.059 1.300 1.00 41.12 N ATOM 742 CA LEU B 642 -6.239 20.907 2.088 1.00 14.15 C ATOM 743 C LEU B 642 -7.040 19.929 1.236 1.00 11.33 C ATOM 744 O LEU B 642 -6.993 18.717 1.451 1.00 21.33 O ATOM 745 CB LEU B 642 -7.078 21.365 3.284 1.00 22.42 C ATOM 746 CG LEU B 642 -6.297 21.828 4.513 1.00 74.20 C ATOM 747 CD1 LEU B 642 -7.124 22.804 5.335 1.00 14.41 C ATOM 748 CD2 LEU B 642 -5.880 20.635 5.361 1.00 71.14 C ATOM 0 H LEU B 642 -6.291 22.930 1.535 1.00 41.12 H new ATOM 0 HA LEU B 642 -5.347 20.397 2.451 1.00 14.15 H new ATOM 0 HB2 LEU B 642 -7.722 22.182 2.959 1.00 22.42 H new ATOM 0 HB3 LEU B 642 -7.730 20.543 3.581 1.00 22.42 H new ATOM 0 HG LEU B 642 -5.397 22.341 4.175 1.00 74.20 H new ATOM 0 HD11 LEU B 642 -6.551 23.123 6.206 1.00 14.41 H new ATOM 0 HD12 LEU B 642 -7.372 23.673 4.726 1.00 14.41 H new ATOM 0 HD13 LEU B 642 -8.042 22.317 5.663 1.00 14.41 H new ATOM 0 HD21 LEU B 642 -5.325 20.984 6.232 1.00 71.14 H new ATOM 0 HD22 LEU B 642 -6.767 20.094 5.689 1.00 71.14 H new ATOM 0 HD23 LEU B 642 -5.248 19.972 4.770 1.00 71.14 H new ATOM 760 N THR B 643 -7.776 20.463 0.265 1.00 62.45 N ATOM 761 CA THR B 643 -8.586 19.638 -0.621 1.00 41.13 C ATOM 762 C THR B 643 -7.723 18.641 -1.388 1.00 55.41 C ATOM 763 O THR B 643 -7.952 17.433 -1.327 1.00 21.24 O ATOM 764 CB THR B 643 -9.372 20.498 -1.629 1.00 13.24 C ATOM 765 OG1 THR B 643 -9.835 21.696 -0.993 1.00 75.24 O ATOM 766 CG2 THR B 643 -10.556 19.727 -2.192 1.00 21.22 C ATOM 0 H THR B 643 -7.827 21.464 0.073 1.00 62.45 H new ATOM 0 HA THR B 643 -9.290 19.096 0.011 1.00 41.13 H new ATOM 0 HB THR B 643 -8.704 20.757 -2.451 1.00 13.24 H new ATOM 0 HG1 THR B 643 -9.139 22.384 -1.045 1.00 75.24 H new ATOM 0 HG21 THR B 643 -11.095 20.355 -2.901 1.00 21.22 H new ATOM 0 HG22 THR B 643 -10.199 18.831 -2.700 1.00 21.22 H new ATOM 0 HG23 THR B 643 -11.224 19.442 -1.379 1.00 21.22 H new ATOM 774 N MET B 644 -6.731 19.155 -2.106 1.00 31.31 N ATOM 775 CA MET B 644 -5.831 18.308 -2.882 1.00 11.11 C ATOM 776 C MET B 644 -5.052 17.365 -1.972 1.00 12.34 C ATOM 777 O MET B 644 -4.982 16.162 -2.222 1.00 4.51 O ATOM 778 CB MET B 644 -4.861 19.169 -3.694 1.00 44.40 C ATOM 779 CG MET B 644 -5.535 19.964 -4.800 1.00 41.13 C ATOM 780 SD MET B 644 -5.655 19.042 -6.346 1.00 1.33 S ATOM 781 CE MET B 644 -4.310 19.769 -7.278 1.00 64.34 C ATOM 0 H MET B 644 -6.529 20.153 -2.167 1.00 31.31 H new ATOM 0 HA MET B 644 -6.434 17.709 -3.565 1.00 11.11 H new ATOM 0 HB2 MET B 644 -4.350 19.858 -3.022 1.00 44.40 H new ATOM 0 HB3 MET B 644 -4.098 18.527 -4.133 1.00 44.40 H new ATOM 0 HG2 MET B 644 -6.535 20.254 -4.476 1.00 41.13 H new ATOM 0 HG3 MET B 644 -4.977 20.884 -4.973 1.00 41.13 H new ATOM 0 HE1 MET B 644 -4.254 19.302 -8.261 1.00 64.34 H new ATOM 0 HE2 MET B 644 -4.484 20.839 -7.394 1.00 64.34 H new ATOM 0 HE3 MET B 644 -3.372 19.609 -6.747 1.00 64.34 H new ATOM 791 N ALA B 645 -4.468 17.918 -0.914 1.00 72.53 N ATOM 792 CA ALA B 645 -3.694 17.125 0.033 1.00 13.53 C ATOM 793 C ALA B 645 -4.545 16.016 0.642 1.00 54.45 C ATOM 794 O ALA B 645 -4.085 14.884 0.803 1.00 71.32 O ATOM 795 CB ALA B 645 -3.126 18.017 1.128 1.00 64.13 C ATOM 0 H ALA B 645 -4.516 18.912 -0.691 1.00 72.53 H new ATOM 0 HA ALA B 645 -2.869 16.661 -0.507 1.00 13.53 H new ATOM 0 HB1 ALA B 645 -2.550 17.412 1.828 1.00 64.13 H new ATOM 0 HB2 ALA B 645 -2.478 18.772 0.683 1.00 64.13 H new ATOM 0 HB3 ALA B 645 -3.943 18.507 1.658 1.00 64.13 H new ATOM 801 N LEU B 646 -5.786 16.345 0.980 1.00 0.31 N ATOM 802 CA LEU B 646 -6.702 15.376 1.572 1.00 51.13 C ATOM 803 C LEU B 646 -6.952 14.211 0.620 1.00 42.50 C ATOM 804 O LEU B 646 -6.961 13.049 1.030 1.00 20.14 O ATOM 805 CB LEU B 646 -8.028 16.050 1.931 1.00 40.24 C ATOM 806 CG LEU B 646 -8.086 16.731 3.299 1.00 60.23 C ATOM 807 CD1 LEU B 646 -9.079 17.882 3.279 1.00 23.32 C ATOM 808 CD2 LEU B 646 -8.453 15.726 4.380 1.00 44.03 C ATOM 0 H LEU B 646 -6.182 17.277 0.854 1.00 0.31 H new ATOM 0 HA LEU B 646 -6.242 14.987 2.480 1.00 51.13 H new ATOM 0 HB2 LEU B 646 -8.253 16.794 1.167 1.00 40.24 H new ATOM 0 HB3 LEU B 646 -8.818 15.300 1.887 1.00 40.24 H new ATOM 0 HG LEU B 646 -7.099 17.133 3.526 1.00 60.23 H new ATOM 0 HD11 LEU B 646 -9.107 18.355 4.261 1.00 23.32 H new ATOM 0 HD12 LEU B 646 -8.772 18.614 2.532 1.00 23.32 H new ATOM 0 HD13 LEU B 646 -10.070 17.503 3.030 1.00 23.32 H new ATOM 0 HD21 LEU B 646 -8.490 16.228 5.347 1.00 44.03 H new ATOM 0 HD22 LEU B 646 -9.429 15.294 4.159 1.00 44.03 H new ATOM 0 HD23 LEU B 646 -7.704 14.935 4.411 1.00 44.03 H new ATOM 820 N THR B 647 -7.154 14.528 -0.656 1.00 75.22 N ATOM 821 CA THR B 647 -7.402 13.509 -1.667 1.00 54.14 C ATOM 822 C THR B 647 -6.227 12.543 -1.775 1.00 1.42 C ATOM 823 O THR B 647 -6.414 11.328 -1.842 1.00 40.12 O ATOM 824 CB THR B 647 -7.663 14.139 -3.048 1.00 71.31 C ATOM 825 OG1 THR B 647 -8.761 15.053 -2.969 1.00 24.12 O ATOM 826 CG2 THR B 647 -7.962 13.066 -4.084 1.00 32.32 C ATOM 0 H THR B 647 -7.150 15.484 -1.013 1.00 75.22 H new ATOM 0 HA THR B 647 -8.290 12.962 -1.352 1.00 54.14 H new ATOM 0 HB THR B 647 -6.765 14.676 -3.354 1.00 71.31 H new ATOM 0 HG1 THR B 647 -8.501 15.831 -2.432 1.00 24.12 H new ATOM 0 HG21 THR B 647 -8.143 13.535 -5.051 1.00 32.32 H new ATOM 0 HG22 THR B 647 -7.111 12.389 -4.162 1.00 32.32 H new ATOM 0 HG23 THR B 647 -8.846 12.505 -3.782 1.00 32.32 H new ATOM 834 N VAL B 648 -5.016 13.091 -1.790 1.00 2.40 N ATOM 835 CA VAL B 648 -3.810 12.277 -1.887 1.00 23.12 C ATOM 836 C VAL B 648 -3.709 11.302 -0.720 1.00 23.24 C ATOM 837 O VAL B 648 -3.498 10.105 -0.914 1.00 22.41 O ATOM 838 CB VAL B 648 -2.544 13.154 -1.923 1.00 40.03 C ATOM 839 CG1 VAL B 648 -1.294 12.286 -1.909 1.00 14.04 C ATOM 840 CG2 VAL B 648 -2.559 14.062 -3.143 1.00 33.15 C ATOM 0 H VAL B 648 -4.844 14.095 -1.736 1.00 2.40 H new ATOM 0 HA VAL B 648 -3.880 11.715 -2.818 1.00 23.12 H new ATOM 0 HB VAL B 648 -2.532 13.782 -1.032 1.00 40.03 H new ATOM 0 HG11 VAL B 648 -0.409 12.922 -1.935 1.00 14.04 H new ATOM 0 HG12 VAL B 648 -1.281 11.682 -1.002 1.00 14.04 H new ATOM 0 HG13 VAL B 648 -1.296 11.631 -2.781 1.00 14.04 H new ATOM 0 HG21 VAL B 648 -1.657 14.674 -3.152 1.00 33.15 H new ATOM 0 HG22 VAL B 648 -2.595 13.455 -4.048 1.00 33.15 H new ATOM 0 HG23 VAL B 648 -3.436 14.708 -3.105 1.00 33.15 H new ATOM 850 N ILE B 649 -3.860 11.824 0.493 1.00 10.21 N ATOM 851 CA ILE B 649 -3.787 10.998 1.692 1.00 12.11 C ATOM 852 C ILE B 649 -4.843 9.899 1.669 1.00 2.35 C ATOM 853 O ILE B 649 -4.538 8.725 1.879 1.00 31.51 O ATOM 854 CB ILE B 649 -3.968 11.842 2.968 1.00 4.25 C ATOM 855 CG1 ILE B 649 -2.861 12.892 3.074 1.00 62.30 C ATOM 856 CG2 ILE B 649 -3.977 10.948 4.198 1.00 51.41 C ATOM 857 CD1 ILE B 649 -2.978 13.773 4.298 1.00 33.12 C ATOM 0 H ILE B 649 -4.033 12.813 0.671 1.00 10.21 H new ATOM 0 HA ILE B 649 -2.796 10.545 1.703 1.00 12.11 H new ATOM 0 HB ILE B 649 -4.927 12.358 2.911 1.00 4.25 H new ATOM 0 HG12 ILE B 649 -1.894 12.389 3.090 1.00 62.30 H new ATOM 0 HG13 ILE B 649 -2.879 13.519 2.182 1.00 62.30 H new ATOM 0 HG21 ILE B 649 -4.106 11.559 5.091 1.00 51.41 H new ATOM 0 HG22 ILE B 649 -4.799 10.236 4.124 1.00 51.41 H new ATOM 0 HG23 ILE B 649 -3.033 10.407 4.262 1.00 51.41 H new ATOM 0 HD11 ILE B 649 -2.160 14.493 4.307 1.00 33.12 H new ATOM 0 HD12 ILE B 649 -3.929 14.304 4.274 1.00 33.12 H new ATOM 0 HD13 ILE B 649 -2.929 13.157 5.196 1.00 33.12 H new ATOM 869 N ALA B 650 -6.088 10.287 1.411 1.00 25.42 N ATOM 870 CA ALA B 650 -7.190 9.334 1.355 1.00 32.54 C ATOM 871 C ALA B 650 -6.961 8.294 0.264 1.00 5.20 C ATOM 872 O ALA B 650 -7.192 7.103 0.470 1.00 33.20 O ATOM 873 CB ALA B 650 -8.506 10.062 1.126 1.00 61.12 C ATOM 0 H ALA B 650 -6.359 11.255 1.237 1.00 25.42 H new ATOM 0 HA ALA B 650 -7.237 8.814 2.312 1.00 32.54 H new ATOM 0 HB1 ALA B 650 -9.320 9.338 1.086 1.00 61.12 H new ATOM 0 HB2 ALA B 650 -8.682 10.762 1.943 1.00 61.12 H new ATOM 0 HB3 ALA B 650 -8.460 10.609 0.184 1.00 61.12 H new ATOM 879 N GLY B 651 -6.506 8.752 -0.899 1.00 2.44 N ATOM 880 CA GLY B 651 -6.256 7.848 -2.006 1.00 74.13 C ATOM 881 C GLY B 651 -5.318 6.717 -1.630 1.00 12.40 C ATOM 882 O GLY B 651 -5.626 5.545 -1.851 1.00 5.22 O ATOM 0 H GLY B 651 -6.306 9.733 -1.094 1.00 2.44 H new ATOM 0 HA2 GLY B 651 -7.202 7.432 -2.352 1.00 74.13 H new ATOM 0 HA3 GLY B 651 -5.830 8.407 -2.839 1.00 74.13 H new ATOM 886 N LEU B 652 -4.171 7.068 -1.061 1.00 61.14 N ATOM 887 CA LEU B 652 -3.183 6.073 -0.654 1.00 65.21 C ATOM 888 C LEU B 652 -3.774 5.105 0.366 1.00 21.53 C ATOM 889 O LEU B 652 -3.688 3.888 0.204 1.00 61.43 O ATOM 890 CB LEU B 652 -1.950 6.761 -0.066 1.00 44.11 C ATOM 891 CG LEU B 652 -1.199 7.708 -1.003 1.00 64.32 C ATOM 892 CD1 LEU B 652 -0.108 8.452 -0.249 1.00 4.55 C ATOM 893 CD2 LEU B 652 -0.608 6.939 -2.177 1.00 34.14 C ATOM 0 H LEU B 652 -3.901 8.033 -0.871 1.00 61.14 H new ATOM 0 HA LEU B 652 -2.889 5.506 -1.537 1.00 65.21 H new ATOM 0 HB2 LEU B 652 -2.258 7.323 0.816 1.00 44.11 H new ATOM 0 HB3 LEU B 652 -1.256 5.992 0.273 1.00 44.11 H new ATOM 0 HG LEU B 652 -1.907 8.440 -1.392 1.00 64.32 H new ATOM 0 HD11 LEU B 652 0.415 9.121 -0.932 1.00 4.55 H new ATOM 0 HD12 LEU B 652 -0.555 9.034 0.557 1.00 4.55 H new ATOM 0 HD13 LEU B 652 0.599 7.735 0.169 1.00 4.55 H new ATOM 0 HD21 LEU B 652 -0.077 7.629 -2.833 1.00 34.14 H new ATOM 0 HD22 LEU B 652 0.086 6.185 -1.806 1.00 34.14 H new ATOM 0 HD23 LEU B 652 -1.409 6.452 -2.733 1.00 34.14 H new ATOM 905 N VAL B 653 -4.376 5.654 1.416 1.00 75.43 N ATOM 906 CA VAL B 653 -4.984 4.839 2.461 1.00 24.32 C ATOM 907 C VAL B 653 -5.963 3.831 1.872 1.00 45.05 C ATOM 908 O VAL B 653 -5.880 2.633 2.148 1.00 33.22 O ATOM 909 CB VAL B 653 -5.722 5.711 3.494 1.00 22.02 C ATOM 910 CG1 VAL B 653 -6.566 4.845 4.418 1.00 31.23 C ATOM 911 CG2 VAL B 653 -4.732 6.548 4.289 1.00 52.32 C ATOM 0 H VAL B 653 -4.456 6.660 1.566 1.00 75.43 H new ATOM 0 HA VAL B 653 -4.174 4.306 2.958 1.00 24.32 H new ATOM 0 HB VAL B 653 -6.389 6.389 2.962 1.00 22.02 H new ATOM 0 HG11 VAL B 653 -7.080 5.478 5.141 1.00 31.23 H new ATOM 0 HG12 VAL B 653 -7.301 4.295 3.830 1.00 31.23 H new ATOM 0 HG13 VAL B 653 -5.922 4.141 4.945 1.00 31.23 H new ATOM 0 HG21 VAL B 653 -5.271 7.158 5.014 1.00 52.32 H new ATOM 0 HG22 VAL B 653 -4.038 5.891 4.812 1.00 52.32 H new ATOM 0 HG23 VAL B 653 -4.177 7.196 3.611 1.00 52.32 H new ATOM 921 N VAL B 654 -6.891 4.321 1.056 1.00 32.32 N ATOM 922 CA VAL B 654 -7.886 3.462 0.425 1.00 32.21 C ATOM 923 C VAL B 654 -7.221 2.334 -0.357 1.00 2.12 C ATOM 924 O VAL B 654 -7.724 1.211 -0.393 1.00 60.01 O ATOM 925 CB VAL B 654 -8.796 4.263 -0.525 1.00 51.31 C ATOM 926 CG1 VAL B 654 -9.801 3.343 -1.202 1.00 1.53 C ATOM 927 CG2 VAL B 654 -9.505 5.376 0.231 1.00 40.01 C ATOM 0 H VAL B 654 -6.974 5.309 0.816 1.00 32.32 H new ATOM 0 HA VAL B 654 -8.492 3.037 1.225 1.00 32.21 H new ATOM 0 HB VAL B 654 -8.176 4.717 -1.298 1.00 51.31 H new ATOM 0 HG11 VAL B 654 -10.436 3.926 -1.870 1.00 1.53 H new ATOM 0 HG12 VAL B 654 -9.270 2.584 -1.777 1.00 1.53 H new ATOM 0 HG13 VAL B 654 -10.418 2.859 -0.445 1.00 1.53 H new ATOM 0 HG21 VAL B 654 -10.144 5.932 -0.455 1.00 40.01 H new ATOM 0 HG22 VAL B 654 -10.114 4.945 1.026 1.00 40.01 H new ATOM 0 HG23 VAL B 654 -8.766 6.049 0.665 1.00 40.01 H new ATOM 937 N ILE B 655 -6.088 2.641 -0.980 1.00 12.21 N ATOM 938 CA ILE B 655 -5.354 1.652 -1.760 1.00 51.41 C ATOM 939 C ILE B 655 -4.775 0.564 -0.862 1.00 71.41 C ATOM 940 O ILE B 655 -4.990 -0.626 -1.093 1.00 2.42 O ATOM 941 CB ILE B 655 -4.211 2.303 -2.560 1.00 63.04 C ATOM 942 CG1 ILE B 655 -4.777 3.259 -3.613 1.00 74.22 C ATOM 943 CG2 ILE B 655 -3.350 1.234 -3.217 1.00 72.41 C ATOM 944 CD1 ILE B 655 -3.819 4.363 -4.004 1.00 32.01 C ATOM 0 H ILE B 655 -5.659 3.566 -0.960 1.00 12.21 H new ATOM 0 HA ILE B 655 -6.065 1.206 -2.455 1.00 51.41 H new ATOM 0 HB ILE B 655 -3.586 2.875 -1.874 1.00 63.04 H new ATOM 0 HG12 ILE B 655 -5.045 2.689 -4.503 1.00 74.22 H new ATOM 0 HG13 ILE B 655 -5.696 3.704 -3.231 1.00 74.22 H new ATOM 0 HG21 ILE B 655 -2.546 1.709 -3.779 1.00 72.41 H new ATOM 0 HG22 ILE B 655 -2.924 0.588 -2.450 1.00 72.41 H new ATOM 0 HG23 ILE B 655 -3.963 0.638 -3.893 1.00 72.41 H new ATOM 0 HD11 ILE B 655 -4.286 5.002 -4.753 1.00 32.01 H new ATOM 0 HD12 ILE B 655 -3.570 4.957 -3.125 1.00 32.01 H new ATOM 0 HD13 ILE B 655 -2.909 3.926 -4.416 1.00 32.01 H new ATOM 956 N PHE B 656 -4.041 0.980 0.164 1.00 33.03 N ATOM 957 CA PHE B 656 -3.431 0.041 1.099 1.00 41.54 C ATOM 958 C PHE B 656 -4.491 -0.836 1.759 1.00 24.32 C ATOM 959 O PHE B 656 -4.288 -2.033 1.956 1.00 71.33 O ATOM 960 CB PHE B 656 -2.639 0.795 2.168 1.00 75.54 C ATOM 961 CG PHE B 656 -2.231 -0.065 3.331 1.00 70.25 C ATOM 962 CD1 PHE B 656 -1.797 -1.366 3.129 1.00 23.23 C ATOM 963 CD2 PHE B 656 -2.282 0.427 4.625 1.00 40.20 C ATOM 964 CE1 PHE B 656 -1.423 -2.159 4.197 1.00 62.23 C ATOM 965 CE2 PHE B 656 -1.908 -0.362 5.697 1.00 41.41 C ATOM 966 CZ PHE B 656 -1.477 -1.657 5.482 1.00 0.02 C ATOM 0 H PHE B 656 -3.854 1.961 0.370 1.00 33.03 H new ATOM 0 HA PHE B 656 -2.751 -0.601 0.539 1.00 41.54 H new ATOM 0 HB2 PHE B 656 -1.746 1.223 1.713 1.00 75.54 H new ATOM 0 HB3 PHE B 656 -3.240 1.627 2.535 1.00 75.54 H new ATOM 0 HD1 PHE B 656 -1.751 -1.764 2.126 1.00 23.23 H new ATOM 0 HD2 PHE B 656 -2.618 1.439 4.798 1.00 40.20 H new ATOM 0 HE1 PHE B 656 -1.088 -3.172 4.027 1.00 62.23 H new ATOM 0 HE2 PHE B 656 -1.953 0.033 6.701 1.00 41.41 H new ATOM 0 HZ PHE B 656 -1.183 -2.275 6.317 1.00 0.02 H new ATOM 976 N MET B 657 -5.624 -0.229 2.099 1.00 70.45 N ATOM 977 CA MET B 657 -6.717 -0.954 2.736 1.00 13.32 C ATOM 978 C MET B 657 -7.414 -1.875 1.740 1.00 32.42 C ATOM 979 O MET B 657 -7.533 -3.077 1.971 1.00 41.52 O ATOM 980 CB MET B 657 -7.727 0.027 3.335 1.00 51.01 C ATOM 981 CG MET B 657 -7.175 0.834 4.499 1.00 40.21 C ATOM 982 SD MET B 657 -8.462 1.378 5.639 1.00 21.04 S ATOM 983 CE MET B 657 -9.236 2.677 4.680 1.00 4.22 C ATOM 0 H MET B 657 -5.809 0.762 1.944 1.00 70.45 H new ATOM 0 HA MET B 657 -6.297 -1.565 3.535 1.00 13.32 H new ATOM 0 HB2 MET B 657 -8.062 0.712 2.556 1.00 51.01 H new ATOM 0 HB3 MET B 657 -8.604 -0.527 3.671 1.00 51.01 H new ATOM 0 HG2 MET B 657 -6.446 0.231 5.041 1.00 40.21 H new ATOM 0 HG3 MET B 657 -6.645 1.705 4.113 1.00 40.21 H new ATOM 0 HE1 MET B 657 -9.024 3.643 5.138 1.00 4.22 H new ATOM 0 HE2 MET B 657 -8.842 2.663 3.664 1.00 4.22 H new ATOM 0 HE3 MET B 657 -10.314 2.516 4.653 1.00 4.22 H new ATOM 993 N MET B 658 -7.871 -1.300 0.631 1.00 55.33 N ATOM 994 CA MET B 658 -8.554 -2.071 -0.401 1.00 53.31 C ATOM 995 C MET B 658 -7.671 -3.209 -0.905 1.00 1.21 C ATOM 996 O MET B 658 -8.086 -4.369 -0.922 1.00 14.21 O ATOM 997 CB MET B 658 -8.951 -1.164 -1.567 1.00 12.12 C ATOM 998 CG MET B 658 -10.171 -0.303 -1.279 1.00 41.31 C ATOM 999 SD MET B 658 -10.913 0.371 -2.778 1.00 15.43 S ATOM 1000 CE MET B 658 -9.454 0.896 -3.673 1.00 54.02 C ATOM 0 H MET B 658 -7.781 -0.305 0.425 1.00 55.33 H new ATOM 0 HA MET B 658 -9.454 -2.501 0.039 1.00 53.31 H new ATOM 0 HB2 MET B 658 -8.110 -0.517 -1.816 1.00 12.12 H new ATOM 0 HB3 MET B 658 -9.150 -1.780 -2.444 1.00 12.12 H new ATOM 0 HG2 MET B 658 -10.913 -0.897 -0.746 1.00 41.31 H new ATOM 0 HG3 MET B 658 -9.885 0.516 -0.619 1.00 41.31 H new ATOM 0 HE1 MET B 658 -9.692 1.775 -4.272 1.00 54.02 H new ATOM 0 HE2 MET B 658 -8.662 1.142 -2.966 1.00 54.02 H new ATOM 0 HE3 MET B 658 -9.119 0.091 -4.327 1.00 54.02 H new ATOM 1010 N LEU B 659 -6.455 -2.870 -1.314 1.00 71.25 N ATOM 1011 CA LEU B 659 -5.512 -3.864 -1.818 1.00 44.12 C ATOM 1012 C LEU B 659 -5.315 -4.989 -0.808 1.00 41.40 C ATOM 1013 O LEU B 659 -5.426 -6.167 -1.146 1.00 52.33 O ATOM 1014 CB LEU B 659 -4.168 -3.206 -2.136 1.00 41.43 C ATOM 1015 CG LEU B 659 -4.138 -2.305 -3.371 1.00 71.35 C ATOM 1016 CD1 LEU B 659 -2.717 -1.846 -3.662 1.00 15.22 C ATOM 1017 CD2 LEU B 659 -4.722 -3.030 -4.575 1.00 14.35 C ATOM 0 H LEU B 659 -6.097 -1.915 -1.307 1.00 71.25 H new ATOM 0 HA LEU B 659 -5.925 -4.290 -2.732 1.00 44.12 H new ATOM 0 HB2 LEU B 659 -3.862 -2.615 -1.272 1.00 41.43 H new ATOM 0 HB3 LEU B 659 -3.423 -3.991 -2.265 1.00 41.43 H new ATOM 0 HG LEU B 659 -4.749 -1.425 -3.170 1.00 71.35 H new ATOM 0 HD11 LEU B 659 -2.715 -1.206 -4.544 1.00 15.22 H new ATOM 0 HD12 LEU B 659 -2.333 -1.288 -2.808 1.00 15.22 H new ATOM 0 HD13 LEU B 659 -2.084 -2.715 -3.843 1.00 15.22 H new ATOM 0 HD21 LEU B 659 -4.692 -2.373 -5.445 1.00 14.35 H new ATOM 0 HD22 LEU B 659 -4.138 -3.928 -4.778 1.00 14.35 H new ATOM 0 HD23 LEU B 659 -5.755 -3.309 -4.366 1.00 14.35 H new ATOM 1029 N GLY B 660 -5.023 -4.617 0.435 1.00 53.01 N ATOM 1030 CA GLY B 660 -4.817 -5.607 1.476 1.00 61.11 C ATOM 1031 C GLY B 660 -6.045 -6.465 1.712 1.00 34.41 C ATOM 1032 O GLY B 660 -5.961 -7.693 1.714 1.00 31.02 O ATOM 0 H GLY B 660 -4.926 -3.648 0.739 1.00 53.01 H new ATOM 0 HA2 GLY B 660 -3.978 -6.247 1.204 1.00 61.11 H new ATOM 0 HA3 GLY B 660 -4.546 -5.103 2.404 1.00 61.11 H new ATOM 1036 N GLY B 661 -7.188 -5.816 1.913 1.00 50.44 N ATOM 1037 CA GLY B 661 -8.421 -6.545 2.151 1.00 40.12 C ATOM 1038 C GLY B 661 -8.856 -7.355 0.946 1.00 4.53 C ATOM 1039 O GLY B 661 -9.449 -8.425 1.088 1.00 73.25 O ATOM 0 H GLY B 661 -7.282 -4.800 1.915 1.00 50.44 H new ATOM 0 HA2 GLY B 661 -8.287 -7.211 3.004 1.00 40.12 H new ATOM 0 HA3 GLY B 661 -9.210 -5.842 2.416 1.00 40.12 H new ATOM 1043 N THR B 662 -8.565 -6.844 -0.246 1.00 2.04 N ATOM 1044 CA THR B 662 -8.933 -7.525 -1.481 1.00 30.05 C ATOM 1045 C THR B 662 -8.042 -8.737 -1.727 1.00 22.03 C ATOM 1046 O THR B 662 -8.531 -9.843 -1.956 1.00 14.11 O ATOM 1047 CB THR B 662 -8.841 -6.579 -2.693 1.00 24.13 C ATOM 1048 OG1 THR B 662 -9.814 -5.534 -2.574 1.00 45.11 O ATOM 1049 CG2 THR B 662 -9.064 -7.341 -3.992 1.00 33.13 C ATOM 0 H THR B 662 -8.075 -5.960 -0.382 1.00 2.04 H new ATOM 0 HA THR B 662 -9.965 -7.855 -1.365 1.00 30.05 H new ATOM 0 HB THR B 662 -7.842 -6.144 -2.712 1.00 24.13 H new ATOM 0 HG1 THR B 662 -9.479 -4.843 -1.965 1.00 45.11 H new ATOM 0 HG21 THR B 662 -8.994 -6.653 -4.834 1.00 33.13 H new ATOM 0 HG22 THR B 662 -8.305 -8.117 -4.094 1.00 33.13 H new ATOM 0 HG23 THR B 662 -10.052 -7.800 -3.979 1.00 33.13 H new ATOM 1057 N PHE B 663 -6.732 -8.520 -1.678 1.00 44.45 N ATOM 1058 CA PHE B 663 -5.772 -9.596 -1.897 1.00 75.20 C ATOM 1059 C PHE B 663 -6.012 -10.747 -0.923 1.00 5.35 C ATOM 1060 O PHE B 663 -6.204 -11.892 -1.333 1.00 63.01 O ATOM 1061 CB PHE B 663 -4.342 -9.071 -1.741 1.00 41.25 C ATOM 1062 CG PHE B 663 -3.357 -9.734 -2.662 1.00 33.02 C ATOM 1063 CD1 PHE B 663 -3.229 -11.113 -2.684 1.00 64.21 C ATOM 1064 CD2 PHE B 663 -2.561 -8.976 -3.506 1.00 50.21 C ATOM 1065 CE1 PHE B 663 -2.322 -11.724 -3.531 1.00 33.14 C ATOM 1066 CE2 PHE B 663 -1.653 -9.581 -4.354 1.00 54.44 C ATOM 1067 CZ PHE B 663 -1.534 -10.958 -4.367 1.00 41.22 C ATOM 0 H PHE B 663 -6.311 -7.610 -1.489 1.00 44.45 H new ATOM 0 HA PHE B 663 -5.907 -9.969 -2.912 1.00 75.20 H new ATOM 0 HB2 PHE B 663 -4.335 -7.997 -1.927 1.00 41.25 H new ATOM 0 HB3 PHE B 663 -4.020 -9.218 -0.710 1.00 41.25 H new ATOM 0 HD1 PHE B 663 -3.844 -11.717 -2.033 1.00 64.21 H new ATOM 0 HD2 PHE B 663 -2.651 -7.900 -3.501 1.00 50.21 H new ATOM 0 HE1 PHE B 663 -2.230 -12.800 -3.538 1.00 33.14 H new ATOM 0 HE2 PHE B 663 -1.037 -8.979 -5.006 1.00 54.44 H new ATOM 0 HZ PHE B 663 -0.826 -11.434 -5.030 1.00 41.22 H new ATOM 1077 N LEU B 664 -6.001 -10.433 0.368 1.00 61.54 N ATOM 1078 CA LEU B 664 -6.217 -11.439 1.401 1.00 73.21 C ATOM 1079 C LEU B 664 -7.550 -12.150 1.199 1.00 3.33 C ATOM 1080 O LEU B 664 -7.627 -13.377 1.255 1.00 22.11 O ATOM 1081 CB LEU B 664 -6.175 -10.793 2.786 1.00 33.35 C ATOM 1082 CG LEU B 664 -4.831 -10.198 3.210 1.00 13.31 C ATOM 1083 CD1 LEU B 664 -4.824 -9.905 4.703 1.00 43.23 C ATOM 1084 CD2 LEU B 664 -3.693 -11.138 2.843 1.00 20.11 C ATOM 0 H LEU B 664 -5.845 -9.490 0.724 1.00 61.54 H new ATOM 0 HA LEU B 664 -5.418 -12.177 1.327 1.00 73.21 H new ATOM 0 HB2 LEU B 664 -6.926 -10.003 2.819 1.00 33.35 H new ATOM 0 HB3 LEU B 664 -6.467 -11.541 3.523 1.00 33.35 H new ATOM 0 HG LEU B 664 -4.686 -9.259 2.676 1.00 13.31 H new ATOM 0 HD11 LEU B 664 -3.860 -9.482 4.986 1.00 43.23 H new ATOM 0 HD12 LEU B 664 -5.615 -9.193 4.938 1.00 43.23 H new ATOM 0 HD13 LEU B 664 -4.991 -10.829 5.256 1.00 43.23 H new ATOM 0 HD21 LEU B 664 -2.744 -10.699 3.152 1.00 20.11 H new ATOM 0 HD22 LEU B 664 -3.833 -12.093 3.349 1.00 20.11 H new ATOM 0 HD23 LEU B 664 -3.685 -11.296 1.765 1.00 20.11 H new ATOM 1096 N TYR B 665 -8.600 -11.370 0.960 1.00 61.20 N ATOM 1097 CA TYR B 665 -9.932 -11.925 0.749 1.00 1.01 C ATOM 1098 C TYR B 665 -9.947 -12.865 -0.452 1.00 63.32 C ATOM 1099 O TYR B 665 -10.441 -13.989 -0.369 1.00 74.05 O ATOM 1100 CB TYR B 665 -10.948 -10.800 0.543 1.00 10.50 C ATOM 1101 CG TYR B 665 -12.250 -11.266 -0.069 1.00 30.43 C ATOM 1102 CD1 TYR B 665 -12.420 -11.299 -1.447 1.00 41.04 C ATOM 1103 CD2 TYR B 665 -13.310 -11.673 0.732 1.00 24.00 C ATOM 1104 CE1 TYR B 665 -13.608 -11.723 -2.011 1.00 51.22 C ATOM 1105 CE2 TYR B 665 -14.502 -12.099 0.178 1.00 63.42 C ATOM 1106 CZ TYR B 665 -14.646 -12.123 -1.194 1.00 23.44 C ATOM 1107 OH TYR B 665 -15.830 -12.547 -1.751 1.00 23.24 O ATOM 0 H TYR B 665 -8.554 -10.352 0.908 1.00 61.20 H new ATOM 0 HA TYR B 665 -10.205 -12.495 1.637 1.00 1.01 H new ATOM 0 HB2 TYR B 665 -11.156 -10.329 1.504 1.00 10.50 H new ATOM 0 HB3 TYR B 665 -10.507 -10.036 -0.098 1.00 10.50 H new ATOM 0 HD1 TYR B 665 -11.609 -10.988 -2.089 1.00 41.04 H new ATOM 0 HD2 TYR B 665 -13.200 -11.656 1.806 1.00 24.00 H new ATOM 0 HE1 TYR B 665 -13.724 -11.741 -3.085 1.00 51.22 H new ATOM 0 HE2 TYR B 665 -15.316 -12.411 0.815 1.00 63.42 H new ATOM 0 HH TYR B 665 -16.456 -12.794 -1.039 1.00 23.24 H new ATOM 1117 N TRP B 666 -9.401 -12.396 -1.569 1.00 72.53 N ATOM 1118 CA TRP B 666 -9.349 -13.194 -2.788 1.00 22.44 C ATOM 1119 C TRP B 666 -8.625 -14.513 -2.546 1.00 72.41 C ATOM 1120 O TRP B 666 -9.145 -15.584 -2.859 1.00 75.44 O ATOM 1121 CB TRP B 666 -8.653 -12.413 -3.905 1.00 13.40 C ATOM 1122 CG TRP B 666 -9.265 -12.635 -5.255 1.00 4.31 C ATOM 1123 CD1 TRP B 666 -10.294 -11.932 -5.814 1.00 21.31 C ATOM 1124 CD2 TRP B 666 -8.888 -13.628 -6.214 1.00 73.14 C ATOM 1125 NE1 TRP B 666 -10.579 -12.428 -7.064 1.00 75.23 N ATOM 1126 CE2 TRP B 666 -9.729 -13.469 -7.332 1.00 22.33 C ATOM 1127 CE3 TRP B 666 -7.920 -14.636 -6.238 1.00 32.32 C ATOM 1128 CZ2 TRP B 666 -9.631 -14.280 -8.460 1.00 51.44 C ATOM 1129 CZ3 TRP B 666 -7.824 -15.441 -7.357 1.00 31.35 C ATOM 1130 CH2 TRP B 666 -8.674 -15.259 -8.456 1.00 43.31 C ATOM 0 H TRP B 666 -8.988 -11.467 -1.655 1.00 72.53 H new ATOM 0 HA TRP B 666 -10.373 -13.414 -3.091 1.00 22.44 H new ATOM 0 HB2 TRP B 666 -8.686 -11.349 -3.670 1.00 13.40 H new ATOM 0 HB3 TRP B 666 -7.602 -12.700 -3.939 1.00 13.40 H new ATOM 0 HD1 TRP B 666 -10.808 -11.107 -5.343 1.00 21.31 H new ATOM 0 HE1 TRP B 666 -11.305 -12.078 -7.690 1.00 75.23 H new ATOM 0 HE3 TRP B 666 -7.259 -14.783 -5.397 1.00 32.32 H new ATOM 0 HZ2 TRP B 666 -10.286 -14.142 -9.307 1.00 51.44 H new ATOM 0 HZ3 TRP B 666 -7.081 -16.224 -7.385 1.00 31.35 H new ATOM 0 HH2 TRP B 666 -8.572 -15.904 -9.317 1.00 43.31 H new ATOM 1141 N ARG B 667 -7.422 -14.429 -1.987 1.00 20.44 N ATOM 1142 CA ARG B 667 -6.625 -15.616 -1.703 1.00 44.31 C ATOM 1143 C ARG B 667 -7.433 -16.634 -0.904 1.00 3.12 C ATOM 1144 O ARG B 667 -7.547 -17.795 -1.293 1.00 43.35 O ATOM 1145 CB ARG B 667 -5.359 -15.236 -0.933 1.00 25.50 C ATOM 1146 CG ARG B 667 -4.348 -14.465 -1.767 1.00 53.32 C ATOM 1147 CD ARG B 667 -3.176 -13.990 -0.922 1.00 3.52 C ATOM 1148 NE ARG B 667 -2.598 -15.072 -0.132 1.00 71.04 N ATOM 1149 CZ ARG B 667 -1.856 -14.875 0.953 1.00 64.42 C ATOM 1150 NH1 ARG B 667 -1.604 -13.643 1.373 1.00 54.44 N ATOM 1151 NH2 ARG B 667 -1.363 -15.912 1.618 1.00 53.22 N ATOM 0 H ARG B 667 -6.978 -13.550 -1.722 1.00 20.44 H new ATOM 0 HA ARG B 667 -6.341 -16.068 -2.653 1.00 44.31 H new ATOM 0 HB2 ARG B 667 -5.637 -14.635 -0.067 1.00 25.50 H new ATOM 0 HB3 ARG B 667 -4.888 -16.143 -0.554 1.00 25.50 H new ATOM 0 HG2 ARG B 667 -3.982 -15.099 -2.575 1.00 53.32 H new ATOM 0 HG3 ARG B 667 -4.835 -13.607 -2.230 1.00 53.32 H new ATOM 0 HD2 ARG B 667 -2.410 -13.565 -1.571 1.00 3.52 H new ATOM 0 HD3 ARG B 667 -3.508 -13.193 -0.257 1.00 3.52 H new ATOM 0 HE ARG B 667 -2.773 -16.032 -0.429 1.00 71.04 H new ATOM 0 HH11 ARG B 667 -1.980 -12.843 0.863 1.00 54.44 H new ATOM 0 HH12 ARG B 667 -1.034 -13.495 2.206 1.00 54.44 H new ATOM 0 HH21 ARG B 667 -1.553 -16.861 1.297 1.00 53.22 H new ATOM 0 HH22 ARG B 667 -0.794 -15.760 2.451 1.00 53.22 H new ATOM 1165 N GLY B 668 -7.992 -16.189 0.217 1.00 13.51 N ATOM 1166 CA GLY B 668 -8.782 -17.074 1.055 1.00 62.14 C ATOM 1167 C GLY B 668 -9.996 -17.625 0.333 1.00 34.24 C ATOM 1168 O GLY B 668 -10.321 -18.804 0.464 1.00 41.31 O ATOM 0 H GLY B 668 -7.912 -15.232 0.560 1.00 13.51 H new ATOM 0 HA2 GLY B 668 -8.158 -17.901 1.394 1.00 62.14 H new ATOM 0 HA3 GLY B 668 -9.106 -16.534 1.944 1.00 62.14 H new