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= -1.89 (180deg=-3.97!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.19 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 31:sc= 0.053 USER MOD Single : B 641 HIS : no HD1:sc= -0.468 K(o=-0.47,f=-1.4) USER MOD Single : B 643 THR OG1 : rot 86:sc= 0.368 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.471 USER MOD Single : B 657 MET CE :methyl -111:sc= -0.403 (180deg=-4.42!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.87 (180deg=-3.89!) USER MOD Single : B 662 THR OG1 : rot 79:sc= 1.16 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.002 4.479 0.576 1.00 0.42 N ATOM 261 CA VAL A 654 6.009 3.443 0.766 1.00 61.02 C ATOM 262 C VAL A 654 5.362 2.082 0.997 1.00 45.12 C ATOM 263 O VAL A 654 5.868 1.057 0.540 1.00 72.34 O ATOM 264 CB VAL A 654 6.932 3.768 1.956 1.00 3.25 C ATOM 265 CG1 VAL A 654 7.951 2.659 2.160 1.00 72.31 C ATOM 266 CG2 VAL A 654 7.624 5.107 1.742 1.00 55.31 C ATOM 0 HA VAL A 654 6.603 3.409 -0.147 1.00 61.02 H new ATOM 0 HB VAL A 654 6.323 3.839 2.857 1.00 3.25 H new ATOM 0 HG11 VAL A 654 8.594 2.906 3.005 1.00 72.31 H new ATOM 0 HG12 VAL A 654 7.433 1.721 2.361 1.00 72.31 H new ATOM 0 HG13 VAL A 654 8.558 2.553 1.261 1.00 72.31 H new ATOM 0 HG21 VAL A 654 8.272 5.321 2.592 1.00 55.31 H new ATOM 0 HG22 VAL A 654 8.221 5.066 0.831 1.00 55.31 H new ATOM 0 HG23 VAL A 654 6.875 5.893 1.650 1.00 55.31 H new ATOM 276 N ILE A 655 4.239 2.080 1.709 1.00 64.33 N ATOM 277 CA ILE A 655 3.522 0.845 1.998 1.00 1.32 C ATOM 278 C ILE A 655 2.936 0.239 0.727 1.00 72.23 C ATOM 279 O ILE A 655 3.159 -0.934 0.427 1.00 65.53 O ATOM 280 CB ILE A 655 2.386 1.078 3.012 1.00 22.13 C ATOM 281 CG1 ILE A 655 2.961 1.496 4.368 1.00 24.41 C ATOM 282 CG2 ILE A 655 1.537 -0.176 3.155 1.00 75.51 C ATOM 283 CD1 ILE A 655 2.005 2.318 5.202 1.00 11.21 C ATOM 0 H ILE A 655 3.807 2.919 2.096 1.00 64.33 H new ATOM 0 HA ILE A 655 4.246 0.153 2.428 1.00 1.32 H new ATOM 0 HB ILE A 655 1.750 1.883 2.644 1.00 22.13 H new ATOM 0 HG12 ILE A 655 3.241 0.602 4.926 1.00 24.41 H new ATOM 0 HG13 ILE A 655 3.874 2.069 4.205 1.00 24.41 H new ATOM 0 HG21 ILE A 655 0.739 0.005 3.875 1.00 75.51 H new ATOM 0 HG22 ILE A 655 1.103 -0.434 2.189 1.00 75.51 H new ATOM 0 HG23 ILE A 655 2.160 -0.999 3.504 1.00 75.51 H new ATOM 0 HD11 ILE A 655 2.479 2.578 6.148 1.00 11.21 H new ATOM 0 HD12 ILE A 655 1.744 3.229 4.664 1.00 11.21 H new ATOM 0 HD13 ILE A 655 1.102 1.740 5.396 1.00 11.21 H new ATOM 295 N PHE A 656 2.186 1.046 -0.016 1.00 42.14 N ATOM 296 CA PHE A 656 1.569 0.588 -1.255 1.00 23.30 C ATOM 297 C PHE A 656 2.625 0.096 -2.240 1.00 53.02 C ATOM 298 O PHE A 656 2.435 -0.915 -2.917 1.00 11.35 O ATOM 299 CB PHE A 656 0.753 1.717 -1.889 1.00 2.43 C ATOM 300 CG PHE A 656 0.337 1.434 -3.305 1.00 71.20 C ATOM 301 CD1 PHE A 656 -0.083 0.167 -3.678 1.00 15.44 C ATOM 302 CD2 PHE A 656 0.367 2.435 -4.262 1.00 45.32 C ATOM 303 CE1 PHE A 656 -0.466 -0.097 -4.979 1.00 31.14 C ATOM 304 CE2 PHE A 656 -0.016 2.178 -5.565 1.00 42.03 C ATOM 305 CZ PHE A 656 -0.431 0.910 -5.924 1.00 4.40 C ATOM 0 H PHE A 656 1.991 2.019 0.218 1.00 42.14 H new ATOM 0 HA PHE A 656 0.906 -0.243 -1.016 1.00 23.30 H new ATOM 0 HB2 PHE A 656 -0.137 1.894 -1.286 1.00 2.43 H new ATOM 0 HB3 PHE A 656 1.340 2.635 -1.868 1.00 2.43 H new ATOM 0 HD1 PHE A 656 -0.111 -0.624 -2.943 1.00 15.44 H new ATOM 0 HD2 PHE A 656 0.693 3.427 -3.987 1.00 45.32 H new ATOM 0 HE1 PHE A 656 -0.792 -1.088 -5.257 1.00 31.14 H new ATOM 0 HE2 PHE A 656 0.009 2.967 -6.302 1.00 42.03 H new ATOM 0 HZ PHE A 656 -0.728 0.706 -6.942 1.00 4.40 H new ATOM 315 N MET A 657 3.739 0.817 -2.313 1.00 62.14 N ATOM 316 CA MET A 657 4.827 0.453 -3.215 1.00 53.12 C ATOM 317 C MET A 657 5.543 -0.801 -2.723 1.00 52.13 C ATOM 318 O MET A 657 5.666 -1.784 -3.454 1.00 51.32 O ATOM 319 CB MET A 657 5.823 1.607 -3.338 1.00 64.10 C ATOM 320 CG MET A 657 5.250 2.831 -4.035 1.00 23.31 C ATOM 321 SD MET A 657 6.516 3.821 -4.853 1.00 2.32 S ATOM 322 CE MET A 657 7.313 4.584 -3.442 1.00 41.14 C ATOM 0 H MET A 657 3.913 1.656 -1.759 1.00 62.14 H new ATOM 0 HA MET A 657 4.399 0.245 -4.196 1.00 53.12 H new ATOM 0 HB2 MET A 657 6.162 1.891 -2.342 1.00 64.10 H new ATOM 0 HB3 MET A 657 6.700 1.263 -3.887 1.00 64.10 H new ATOM 0 HG2 MET A 657 4.511 2.513 -4.771 1.00 23.31 H new ATOM 0 HG3 MET A 657 4.727 3.448 -3.305 1.00 23.31 H new ATOM 0 HE1 MET A 657 8.122 5.229 -3.786 1.00 41.14 H new ATOM 0 HE2 MET A 657 6.585 5.178 -2.890 1.00 41.14 H new ATOM 0 HE3 MET A 657 7.719 3.810 -2.791 1.00 41.14 H new ATOM 332 N MET A 658 6.015 -0.760 -1.481 1.00 4.50 N ATOM 333 CA MET A 658 6.718 -1.894 -0.893 1.00 0.34 C ATOM 334 C MET A 658 5.847 -3.147 -0.919 1.00 22.34 C ATOM 335 O MET A 658 6.266 -4.195 -1.412 1.00 42.21 O ATOM 336 CB MET A 658 7.129 -1.575 0.546 1.00 54.42 C ATOM 337 CG MET A 658 8.340 -0.661 0.643 1.00 52.05 C ATOM 338 SD MET A 658 9.110 -0.699 2.273 1.00 51.33 S ATOM 339 CE MET A 658 7.667 -0.628 3.332 1.00 40.11 C ATOM 0 H MET A 658 5.923 0.046 -0.863 1.00 4.50 H new ATOM 0 HA MET A 658 7.613 -2.083 -1.486 1.00 0.34 H new ATOM 0 HB2 MET A 658 6.289 -1.108 1.060 1.00 54.42 H new ATOM 0 HB3 MET A 658 7.344 -2.507 1.069 1.00 54.42 H new ATOM 0 HG2 MET A 658 9.073 -0.955 -0.108 1.00 52.05 H new ATOM 0 HG3 MET A 658 8.039 0.361 0.411 1.00 52.05 H new ATOM 0 HE1 MET A 658 7.915 -0.095 4.250 1.00 40.11 H new ATOM 0 HE2 MET A 658 6.862 -0.106 2.815 1.00 40.11 H new ATOM 0 HE3 MET A 658 7.345 -1.640 3.576 1.00 40.11 H new ATOM 349 N LEU A 659 4.636 -3.032 -0.386 1.00 23.51 N ATOM 350 CA LEU A 659 3.706 -4.156 -0.349 1.00 23.53 C ATOM 351 C LEU A 659 3.487 -4.727 -1.746 1.00 62.54 C ATOM 352 O LEU A 659 3.584 -5.935 -1.956 1.00 53.34 O ATOM 353 CB LEU A 659 2.370 -3.717 0.251 1.00 43.22 C ATOM 354 CG LEU A 659 2.366 -3.445 1.756 1.00 5.23 C ATOM 355 CD1 LEU A 659 0.953 -3.168 2.244 1.00 10.14 C ATOM 356 CD2 LEU A 659 2.974 -4.617 2.511 1.00 63.22 C ATOM 0 H LEU A 659 4.275 -2.172 0.027 1.00 23.51 H new ATOM 0 HA LEU A 659 4.140 -4.935 0.278 1.00 23.53 H new ATOM 0 HB2 LEU A 659 2.044 -2.812 -0.262 1.00 43.22 H new ATOM 0 HB3 LEU A 659 1.629 -4.488 0.040 1.00 43.22 H new ATOM 0 HG LEU A 659 2.974 -2.561 1.948 1.00 5.23 H new ATOM 0 HD11 LEU A 659 0.970 -2.977 3.317 1.00 10.14 H new ATOM 0 HD12 LEU A 659 0.554 -2.296 1.726 1.00 10.14 H new ATOM 0 HD13 LEU A 659 0.321 -4.032 2.039 1.00 10.14 H new ATOM 0 HD21 LEU A 659 2.963 -4.406 3.580 1.00 63.22 H new ATOM 0 HD22 LEU A 659 2.393 -5.518 2.313 1.00 63.22 H new ATOM 0 HD23 LEU A 659 4.002 -4.768 2.182 1.00 63.22 H new ATOM 368 N GLY A 660 3.192 -3.849 -2.701 1.00 33.03 N ATOM 369 CA GLY A 660 2.966 -4.285 -4.066 1.00 42.21 C ATOM 370 C GLY A 660 4.181 -4.964 -4.666 1.00 65.12 C ATOM 371 O GLY A 660 4.084 -6.072 -5.192 1.00 24.30 O ATOM 0 H GLY A 660 3.106 -2.844 -2.553 1.00 33.03 H new ATOM 0 HA2 GLY A 660 2.121 -4.973 -4.089 1.00 42.21 H new ATOM 0 HA3 GLY A 660 2.694 -3.425 -4.679 1.00 42.21 H new ATOM 375 N GLY A 661 5.329 -4.298 -4.589 1.00 50.32 N ATOM 376 CA GLY A 661 6.551 -4.859 -5.134 1.00 1.11 C ATOM 377 C GLY A 661 7.002 -6.101 -4.390 1.00 21.44 C ATOM 378 O GLY A 661 7.589 -7.008 -4.979 1.00 53.35 O ATOM 0 H GLY A 661 5.434 -3.379 -4.159 1.00 50.32 H new ATOM 0 HA2 GLY A 661 6.397 -5.105 -6.185 1.00 1.11 H new ATOM 0 HA3 GLY A 661 7.341 -4.109 -5.094 1.00 1.11 H new ATOM 382 N THR A 662 6.731 -6.139 -3.089 1.00 14.21 N ATOM 383 CA THR A 662 7.115 -7.276 -2.262 1.00 53.11 C ATOM 384 C THR A 662 6.229 -8.484 -2.542 1.00 63.24 C ATOM 385 O THR A 662 6.724 -9.577 -2.820 1.00 61.14 O ATOM 386 CB THR A 662 7.035 -6.932 -0.762 1.00 63.01 C ATOM 387 OG1 THR A 662 8.006 -5.931 -0.437 1.00 50.04 O ATOM 388 CG2 THR A 662 7.270 -8.170 0.089 1.00 15.40 C ATOM 0 H THR A 662 6.247 -5.395 -2.586 1.00 14.21 H new ATOM 0 HA THR A 662 8.147 -7.518 -2.518 1.00 53.11 H new ATOM 0 HB THR A 662 6.036 -6.550 -0.551 1.00 63.01 H new ATOM 0 HG1 THR A 662 7.670 -5.050 -0.705 1.00 50.04 H new ATOM 0 HG21 THR A 662 7.209 -7.903 1.144 1.00 15.40 H new ATOM 0 HG22 THR A 662 6.512 -8.919 -0.141 1.00 15.40 H new ATOM 0 HG23 THR A 662 8.258 -8.577 -0.126 1.00 15.40 H new ATOM 396 N PHE A 663 4.919 -8.282 -2.468 1.00 12.34 N ATOM 397 CA PHE A 663 3.964 -9.356 -2.714 1.00 14.40 C ATOM 398 C PHE A 663 4.204 -9.996 -4.078 1.00 21.12 C ATOM 399 O PHE A 663 4.387 -11.209 -4.184 1.00 72.42 O ATOM 400 CB PHE A 663 2.532 -8.823 -2.633 1.00 33.12 C ATOM 401 CG PHE A 663 1.547 -9.826 -2.102 1.00 74.32 C ATOM 402 CD1 PHE A 663 1.446 -11.085 -2.672 1.00 13.22 C ATOM 403 CD2 PHE A 663 0.725 -9.510 -1.033 1.00 11.31 C ATOM 404 CE1 PHE A 663 0.541 -12.009 -2.185 1.00 3.31 C ATOM 405 CE2 PHE A 663 -0.182 -10.430 -0.542 1.00 53.11 C ATOM 406 CZ PHE A 663 -0.274 -11.682 -1.119 1.00 31.22 C ATOM 0 H PHE A 663 4.493 -7.384 -2.239 1.00 12.34 H new ATOM 0 HA PHE A 663 4.105 -10.116 -1.946 1.00 14.40 H new ATOM 0 HB2 PHE A 663 2.518 -7.939 -1.995 1.00 33.12 H new ATOM 0 HB3 PHE A 663 2.215 -8.505 -3.626 1.00 33.12 H new ATOM 0 HD1 PHE A 663 2.081 -11.347 -3.505 1.00 13.22 H new ATOM 0 HD2 PHE A 663 0.794 -8.533 -0.578 1.00 11.31 H new ATOM 0 HE1 PHE A 663 0.471 -12.987 -2.638 1.00 3.31 H new ATOM 0 HE2 PHE A 663 -0.818 -10.171 0.292 1.00 53.11 H new ATOM 0 HZ PHE A 663 -0.982 -12.403 -0.737 1.00 31.22 H new ATOM 416 N LEU A 664 4.199 -9.171 -5.120 1.00 75.22 N ATOM 417 CA LEU A 664 4.416 -9.655 -6.479 1.00 22.31 C ATOM 418 C LEU A 664 5.754 -10.378 -6.592 1.00 72.14 C ATOM 419 O LEU A 664 5.832 -11.480 -7.138 1.00 14.31 O ATOM 420 CB LEU A 664 4.368 -8.490 -7.470 1.00 55.22 C ATOM 421 CG LEU A 664 3.022 -7.777 -7.602 1.00 53.24 C ATOM 422 CD1 LEU A 664 3.010 -6.886 -8.833 1.00 3.34 C ATOM 423 CD2 LEU A 664 1.886 -8.789 -7.663 1.00 74.40 C ATOM 0 H LEU A 664 4.047 -8.165 -5.050 1.00 75.22 H new ATOM 0 HA LEU A 664 3.621 -10.361 -6.718 1.00 22.31 H new ATOM 0 HB2 LEU A 664 5.118 -7.756 -7.174 1.00 55.22 H new ATOM 0 HB3 LEU A 664 4.657 -8.863 -8.453 1.00 55.22 H new ATOM 0 HG LEU A 664 2.876 -7.150 -6.723 1.00 53.24 H new ATOM 0 HD11 LEU A 664 2.044 -6.386 -8.911 1.00 3.34 H new ATOM 0 HD12 LEU A 664 3.799 -6.139 -8.749 1.00 3.34 H new ATOM 0 HD13 LEU A 664 3.178 -7.493 -9.723 1.00 3.34 H new ATOM 0 HD21 LEU A 664 0.935 -8.264 -7.757 1.00 74.40 H new ATOM 0 HD22 LEU A 664 2.026 -9.442 -8.524 1.00 74.40 H new ATOM 0 HD23 LEU A 664 1.882 -9.387 -6.751 1.00 74.40 H new ATOM 435 N TYR A 665 6.805 -9.754 -6.073 1.00 34.43 N ATOM 436 CA TYR A 665 8.140 -10.338 -6.115 1.00 44.01 C ATOM 437 C TYR A 665 8.175 -11.672 -5.378 1.00 43.44 C ATOM 438 O TYR A 665 8.763 -12.643 -5.855 1.00 11.13 O ATOM 439 CB TYR A 665 9.160 -9.377 -5.503 1.00 54.32 C ATOM 440 CG TYR A 665 10.482 -10.030 -5.168 1.00 35.52 C ATOM 441 CD1 TYR A 665 10.694 -10.618 -3.927 1.00 14.00 C ATOM 442 CD2 TYR A 665 11.520 -10.058 -6.091 1.00 43.10 C ATOM 443 CE1 TYR A 665 11.900 -11.216 -3.616 1.00 31.12 C ATOM 444 CE2 TYR A 665 12.729 -10.655 -5.790 1.00 11.23 C ATOM 445 CZ TYR A 665 12.914 -11.232 -4.550 1.00 23.31 C ATOM 446 OH TYR A 665 14.117 -11.825 -4.245 1.00 44.13 O ATOM 0 H TYR A 665 6.758 -8.842 -5.618 1.00 34.43 H new ATOM 0 HA TYR A 665 8.398 -10.514 -7.159 1.00 44.01 H new ATOM 0 HB2 TYR A 665 9.336 -8.556 -6.198 1.00 54.32 H new ATOM 0 HB3 TYR A 665 8.739 -8.943 -4.596 1.00 54.32 H new ATOM 0 HD1 TYR A 665 9.902 -10.607 -3.193 1.00 14.00 H new ATOM 0 HD2 TYR A 665 11.379 -9.605 -7.061 1.00 43.10 H new ATOM 0 HE1 TYR A 665 12.048 -11.668 -2.647 1.00 31.12 H new ATOM 0 HE2 TYR A 665 13.524 -10.670 -6.520 1.00 11.23 H new ATOM 0 HH TYR A 665 14.722 -11.751 -5.012 1.00 44.13 H new ATOM 456 N TRP A 666 7.540 -11.713 -4.212 1.00 4.13 N ATOM 457 CA TRP A 666 7.497 -12.929 -3.407 1.00 31.02 C ATOM 458 C TRP A 666 6.821 -14.062 -4.169 1.00 45.41 C ATOM 459 O TRP A 666 7.373 -15.156 -4.294 1.00 3.11 O ATOM 460 CB TRP A 666 6.758 -12.669 -2.093 1.00 64.22 C ATOM 461 CG TRP A 666 7.323 -13.432 -0.934 1.00 0.44 C ATOM 462 CD1 TRP A 666 8.533 -13.234 -0.334 1.00 50.02 C ATOM 463 CD2 TRP A 666 6.699 -14.515 -0.235 1.00 22.12 C ATOM 464 NE1 TRP A 666 8.700 -14.129 0.696 1.00 63.22 N ATOM 465 CE2 TRP A 666 7.589 -14.925 0.777 1.00 52.35 C ATOM 466 CE3 TRP A 666 5.475 -15.177 -0.365 1.00 61.53 C ATOM 467 CZ2 TRP A 666 7.292 -15.968 1.651 1.00 32.34 C ATOM 468 CZ3 TRP A 666 5.182 -16.211 0.504 1.00 62.31 C ATOM 469 CH2 TRP A 666 6.087 -16.598 1.501 1.00 14.43 C ATOM 0 H TRP A 666 7.048 -10.919 -3.803 1.00 4.13 H new ATOM 0 HA TRP A 666 8.522 -13.226 -3.186 1.00 31.02 H new ATOM 0 HB2 TRP A 666 6.794 -11.603 -1.869 1.00 64.22 H new ATOM 0 HB3 TRP A 666 5.708 -12.934 -2.216 1.00 64.22 H new ATOM 0 HD1 TRP A 666 9.253 -12.484 -0.626 1.00 50.02 H new ATOM 0 HE1 TRP A 666 9.519 -14.190 1.301 1.00 63.22 H new ATOM 0 HE3 TRP A 666 4.771 -14.886 -1.131 1.00 61.53 H new ATOM 0 HZ2 TRP A 666 7.988 -16.269 2.420 1.00 32.34 H new ATOM 0 HZ3 TRP A 666 4.239 -16.730 0.413 1.00 62.31 H new ATOM 0 HH2 TRP A 666 5.828 -17.410 2.164 1.00 14.43 H new ATOM 710 N THR B 640 -7.482 25.712 1.366 1.00 62.51 N ATOM 711 CA THR B 640 -7.647 25.345 -0.034 1.00 63.20 C ATOM 712 C THR B 640 -6.747 24.172 -0.405 1.00 51.34 C ATOM 713 O THR B 640 -7.203 23.185 -0.985 1.00 25.31 O ATOM 714 CB THR B 640 -7.334 26.530 -0.967 1.00 50.51 C ATOM 715 OG1 THR B 640 -8.220 27.620 -0.688 1.00 3.34 O ATOM 716 CG2 THR B 640 -7.470 26.121 -2.426 1.00 65.50 C ATOM 0 HA THR B 640 -8.690 25.056 -0.163 1.00 63.20 H new ATOM 0 HB THR B 640 -6.305 26.843 -0.788 1.00 50.51 H new ATOM 0 HG1 THR B 640 -8.459 27.612 0.262 1.00 3.34 H new ATOM 0 HG21 THR B 640 -7.244 26.974 -3.066 1.00 65.50 H new ATOM 0 HG22 THR B 640 -6.774 25.311 -2.643 1.00 65.50 H new ATOM 0 HG23 THR B 640 -8.489 25.785 -2.616 1.00 65.50 H new ATOM 724 N HIS B 641 -5.467 24.282 -0.065 1.00 13.15 N ATOM 725 CA HIS B 641 -4.503 23.228 -0.360 1.00 21.13 C ATOM 726 C HIS B 641 -4.845 21.950 0.399 1.00 12.43 C ATOM 727 O HIS B 641 -4.291 20.885 0.125 1.00 25.13 O ATOM 728 CB HIS B 641 -3.088 23.686 -0.001 1.00 3.31 C ATOM 729 CG HIS B 641 -2.832 23.738 1.474 1.00 3.23 C ATOM 730 ND1 HIS B 641 -2.574 22.616 2.233 1.00 64.13 N ATOM 731 CD2 HIS B 641 -2.795 24.786 2.330 1.00 43.43 C ATOM 732 CE1 HIS B 641 -2.390 22.972 3.491 1.00 41.24 C ATOM 733 NE2 HIS B 641 -2.518 24.283 3.577 1.00 73.21 N ATOM 0 H HIS B 641 -5.073 25.091 0.415 1.00 13.15 H new ATOM 0 HA HIS B 641 -4.548 23.018 -1.429 1.00 21.13 H new ATOM 0 HB2 HIS B 641 -2.368 23.010 -0.463 1.00 3.31 H new ATOM 0 HB3 HIS B 641 -2.916 24.675 -0.427 1.00 3.31 H new ATOM 0 HD2 HIS B 641 -2.954 25.824 2.079 1.00 43.43 H new ATOM 0 HE1 HIS B 641 -2.172 22.304 4.311 1.00 41.24 H new ATOM 0 HE2 HIS B 641 -2.426 24.833 4.431 1.00 73.21 H new ATOM 741 N LEU B 642 -5.760 22.064 1.355 1.00 55.13 N ATOM 742 CA LEU B 642 -6.176 20.917 2.157 1.00 44.11 C ATOM 743 C LEU B 642 -7.001 19.942 1.323 1.00 41.53 C ATOM 744 O LEU B 642 -6.959 18.731 1.541 1.00 41.40 O ATOM 745 CB LEU B 642 -6.985 21.383 3.368 1.00 23.20 C ATOM 746 CG LEU B 642 -6.174 21.838 4.582 1.00 43.43 C ATOM 747 CD1 LEU B 642 -6.975 22.823 5.419 1.00 74.35 C ATOM 748 CD2 LEU B 642 -5.754 20.640 5.422 1.00 43.41 C ATOM 0 H LEU B 642 -6.228 22.938 1.594 1.00 55.13 H new ATOM 0 HA LEU B 642 -5.280 20.402 2.504 1.00 44.11 H new ATOM 0 HB2 LEU B 642 -7.627 22.207 3.056 1.00 23.20 H new ATOM 0 HB3 LEU B 642 -7.639 20.568 3.678 1.00 23.20 H new ATOM 0 HG LEU B 642 -5.275 22.341 4.227 1.00 43.43 H new ATOM 0 HD11 LEU B 642 -6.382 23.136 6.279 1.00 74.35 H new ATOM 0 HD12 LEU B 642 -7.226 23.695 4.814 1.00 74.35 H new ATOM 0 HD13 LEU B 642 -7.892 22.345 5.765 1.00 74.35 H new ATOM 0 HD21 LEU B 642 -5.178 20.982 6.282 1.00 43.41 H new ATOM 0 HD22 LEU B 642 -6.641 20.109 5.768 1.00 43.41 H new ATOM 0 HD23 LEU B 642 -5.142 19.969 4.819 1.00 43.41 H new ATOM 760 N THR B 643 -7.751 20.478 0.365 1.00 41.42 N ATOM 761 CA THR B 643 -8.587 19.656 -0.502 1.00 74.43 C ATOM 762 C THR B 643 -7.745 18.652 -1.284 1.00 13.35 C ATOM 763 O THR B 643 -7.981 17.446 -1.215 1.00 31.23 O ATOM 764 CB THR B 643 -9.387 20.520 -1.495 1.00 13.34 C ATOM 765 OG1 THR B 643 -9.825 21.723 -0.854 1.00 30.33 O ATOM 766 CG2 THR B 643 -10.590 19.756 -2.027 1.00 31.14 C ATOM 0 H THR B 643 -7.797 21.478 0.170 1.00 41.42 H new ATOM 0 HA THR B 643 -9.283 19.120 0.144 1.00 74.43 H new ATOM 0 HB THR B 643 -8.736 20.771 -2.332 1.00 13.34 H new ATOM 0 HG1 THR B 643 -9.119 22.400 -0.911 1.00 30.33 H new ATOM 0 HG21 THR B 643 -11.140 20.385 -2.726 1.00 31.14 H new ATOM 0 HG22 THR B 643 -10.252 18.855 -2.539 1.00 31.14 H new ATOM 0 HG23 THR B 643 -11.241 19.480 -1.198 1.00 31.14 H new ATOM 774 N MET B 644 -6.765 19.158 -2.025 1.00 43.40 N ATOM 775 CA MET B 644 -5.889 18.304 -2.818 1.00 52.23 C ATOM 776 C MET B 644 -5.095 17.359 -1.921 1.00 44.54 C ATOM 777 O MET B 644 -5.036 16.155 -2.171 1.00 62.32 O ATOM 778 CB MET B 644 -4.933 19.156 -3.655 1.00 75.14 C ATOM 779 CG MET B 644 -5.585 19.775 -4.879 1.00 64.51 C ATOM 780 SD MET B 644 -4.397 20.155 -6.182 1.00 45.23 S ATOM 781 CE MET B 644 -3.890 21.805 -5.708 1.00 10.22 C ATOM 0 H MET B 644 -6.558 20.154 -2.093 1.00 43.40 H new ATOM 0 HA MET B 644 -6.510 17.707 -3.485 1.00 52.23 H new ATOM 0 HB2 MET B 644 -4.525 19.950 -3.030 1.00 75.14 H new ATOM 0 HB3 MET B 644 -4.093 18.538 -3.974 1.00 75.14 H new ATOM 0 HG2 MET B 644 -6.339 19.092 -5.269 1.00 64.51 H new ATOM 0 HG3 MET B 644 -6.103 20.689 -4.587 1.00 64.51 H new ATOM 0 HE1 MET B 644 -3.154 22.178 -6.420 1.00 10.22 H new ATOM 0 HE2 MET B 644 -4.757 22.465 -5.703 1.00 10.22 H new ATOM 0 HE3 MET B 644 -3.449 21.778 -4.711 1.00 10.22 H new ATOM 791 N ALA B 645 -4.486 17.912 -0.877 1.00 3.00 N ATOM 792 CA ALA B 645 -3.697 17.117 0.056 1.00 1.40 C ATOM 793 C ALA B 645 -4.540 16.014 0.686 1.00 44.51 C ATOM 794 O ALA B 645 -4.083 14.881 0.841 1.00 44.03 O ATOM 795 CB ALA B 645 -3.101 18.009 1.134 1.00 0.53 C ATOM 0 H ALA B 645 -4.524 18.907 -0.656 1.00 3.00 H new ATOM 0 HA ALA B 645 -2.887 16.646 -0.500 1.00 1.40 H new ATOM 0 HB1 ALA B 645 -2.514 17.403 1.824 1.00 0.53 H new ATOM 0 HB2 ALA B 645 -2.458 18.758 0.672 1.00 0.53 H new ATOM 0 HB3 ALA B 645 -3.903 18.506 1.679 1.00 0.53 H new ATOM 801 N LEU B 646 -5.773 16.351 1.049 1.00 1.35 N ATOM 802 CA LEU B 646 -6.681 15.388 1.663 1.00 72.33 C ATOM 803 C LEU B 646 -6.957 14.222 0.720 1.00 24.23 C ATOM 804 O LEU B 646 -6.960 13.062 1.133 1.00 45.52 O ATOM 805 CB LEU B 646 -7.994 16.070 2.049 1.00 32.14 C ATOM 806 CG LEU B 646 -8.019 16.753 3.417 1.00 21.25 C ATOM 807 CD1 LEU B 646 -9.008 17.909 3.417 1.00 33.32 C ATOM 808 CD2 LEU B 646 -8.368 15.751 4.508 1.00 70.20 C ATOM 0 H LEU B 646 -6.167 17.284 0.929 1.00 1.35 H new ATOM 0 HA LEU B 646 -6.204 14.998 2.562 1.00 72.33 H new ATOM 0 HB2 LEU B 646 -8.230 16.815 1.289 1.00 32.14 H new ATOM 0 HB3 LEU B 646 -8.789 15.325 2.023 1.00 32.14 H new ATOM 0 HG LEU B 646 -7.025 17.151 3.622 1.00 21.25 H new ATOM 0 HD11 LEU B 646 -9.013 18.384 4.398 1.00 33.32 H new ATOM 0 HD12 LEU B 646 -8.715 18.639 2.662 1.00 33.32 H new ATOM 0 HD13 LEU B 646 -10.006 17.534 3.190 1.00 33.32 H new ATOM 0 HD21 LEU B 646 -8.381 16.255 5.474 1.00 70.20 H new ATOM 0 HD22 LEU B 646 -9.351 15.323 4.308 1.00 70.20 H new ATOM 0 HD23 LEU B 646 -7.623 14.956 4.524 1.00 70.20 H new ATOM 820 N THR B 647 -7.187 14.538 -0.551 1.00 53.40 N ATOM 821 CA THR B 647 -7.464 13.517 -1.554 1.00 51.53 C ATOM 822 C THR B 647 -6.297 12.544 -1.684 1.00 5.13 C ATOM 823 O THR B 647 -6.492 11.330 -1.745 1.00 61.12 O ATOM 824 CB THR B 647 -7.751 14.145 -2.930 1.00 23.12 C ATOM 825 OG1 THR B 647 -8.843 15.065 -2.831 1.00 21.11 O ATOM 826 CG2 THR B 647 -8.078 13.071 -3.958 1.00 71.21 C ATOM 0 H THR B 647 -7.187 15.493 -0.910 1.00 53.40 H new ATOM 0 HA THR B 647 -8.349 12.976 -1.219 1.00 51.53 H new ATOM 0 HB THR B 647 -6.857 14.677 -3.255 1.00 23.12 H new ATOM 0 HG1 THR B 647 -8.568 15.844 -2.303 1.00 21.11 H new ATOM 0 HG21 THR B 647 -8.277 13.539 -4.922 1.00 71.21 H new ATOM 0 HG22 THR B 647 -7.233 12.389 -4.053 1.00 71.21 H new ATOM 0 HG23 THR B 647 -8.958 12.515 -3.636 1.00 71.21 H new ATOM 834 N VAL B 648 -5.084 13.085 -1.727 1.00 3.02 N ATOM 835 CA VAL B 648 -3.885 12.264 -1.848 1.00 64.33 C ATOM 836 C VAL B 648 -3.766 11.290 -0.683 1.00 72.34 C ATOM 837 O VAL B 648 -3.568 10.090 -0.881 1.00 61.32 O ATOM 838 CB VAL B 648 -2.615 13.132 -1.910 1.00 30.50 C ATOM 839 CG1 VAL B 648 -1.369 12.258 -1.918 1.00 3.24 C ATOM 840 CG2 VAL B 648 -2.648 14.039 -3.131 1.00 34.31 C ATOM 0 H VAL B 648 -4.905 14.088 -1.680 1.00 3.02 H new ATOM 0 HA VAL B 648 -3.978 11.703 -2.778 1.00 64.33 H new ATOM 0 HB VAL B 648 -2.583 13.760 -1.020 1.00 30.50 H new ATOM 0 HG11 VAL B 648 -0.482 12.890 -1.962 1.00 3.24 H new ATOM 0 HG12 VAL B 648 -1.341 11.656 -1.010 1.00 3.24 H new ATOM 0 HG13 VAL B 648 -1.391 11.602 -2.788 1.00 3.24 H new ATOM 0 HG21 VAL B 648 -1.743 14.645 -3.159 1.00 34.31 H new ATOM 0 HG22 VAL B 648 -2.706 13.431 -4.034 1.00 34.31 H new ATOM 0 HG23 VAL B 648 -3.520 14.691 -3.076 1.00 34.31 H new ATOM 850 N ILE B 649 -3.889 11.812 0.533 1.00 62.35 N ATOM 851 CA ILE B 649 -3.795 10.987 1.731 1.00 5.53 C ATOM 852 C ILE B 649 -4.848 9.883 1.722 1.00 24.21 C ATOM 853 O ILE B 649 -4.535 8.711 1.930 1.00 65.00 O ATOM 854 CB ILE B 649 -3.964 11.829 3.009 1.00 22.42 C ATOM 855 CG1 ILE B 649 -2.854 12.879 3.105 1.00 44.34 C ATOM 856 CG2 ILE B 649 -3.959 10.934 4.238 1.00 14.34 C ATOM 857 CD1 ILE B 649 -2.958 13.759 4.329 1.00 74.32 C ATOM 0 H ILE B 649 -4.054 12.802 0.714 1.00 62.35 H new ATOM 0 HA ILE B 649 -2.801 10.539 1.728 1.00 5.53 H new ATOM 0 HB ILE B 649 -4.924 12.344 2.962 1.00 22.42 H new ATOM 0 HG12 ILE B 649 -1.888 12.375 3.111 1.00 44.34 H new ATOM 0 HG13 ILE B 649 -2.880 13.506 2.214 1.00 44.34 H new ATOM 0 HG21 ILE B 649 -4.079 11.544 5.133 1.00 14.34 H new ATOM 0 HG22 ILE B 649 -4.781 10.221 4.172 1.00 14.34 H new ATOM 0 HG23 ILE B 649 -3.013 10.394 4.291 1.00 14.34 H new ATOM 0 HD11 ILE B 649 -2.139 14.478 4.330 1.00 74.32 H new ATOM 0 HD12 ILE B 649 -3.909 14.292 4.315 1.00 74.32 H new ATOM 0 HD13 ILE B 649 -2.901 13.143 5.226 1.00 74.32 H new ATOM 869 N ALA B 650 -6.097 10.266 1.477 1.00 33.11 N ATOM 870 CA ALA B 650 -7.196 9.309 1.436 1.00 74.34 C ATOM 871 C ALA B 650 -6.978 8.270 0.342 1.00 64.41 C ATOM 872 O ALA B 650 -7.203 7.078 0.548 1.00 21.24 O ATOM 873 CB ALA B 650 -8.518 10.031 1.225 1.00 61.30 C ATOM 0 H ALA B 650 -6.373 11.233 1.304 1.00 33.11 H new ATOM 0 HA ALA B 650 -7.228 8.789 2.394 1.00 74.34 H new ATOM 0 HB1 ALA B 650 -9.329 9.304 1.197 1.00 61.30 H new ATOM 0 HB2 ALA B 650 -8.686 10.730 2.045 1.00 61.30 H new ATOM 0 HB3 ALA B 650 -8.488 10.578 0.283 1.00 61.30 H new ATOM 879 N GLY B 651 -6.537 8.730 -0.826 1.00 64.32 N ATOM 880 CA GLY B 651 -6.297 7.828 -1.937 1.00 54.55 C ATOM 881 C GLY B 651 -5.352 6.699 -1.573 1.00 12.21 C ATOM 882 O GLY B 651 -5.660 5.527 -1.792 1.00 44.00 O ATOM 0 H GLY B 651 -6.342 9.712 -1.022 1.00 64.32 H new ATOM 0 HA2 GLY B 651 -7.246 7.410 -2.273 1.00 54.55 H new ATOM 0 HA3 GLY B 651 -5.882 8.390 -2.774 1.00 54.55 H new ATOM 886 N LEU B 652 -4.199 7.053 -1.018 1.00 74.15 N ATOM 887 CA LEU B 652 -3.203 6.060 -0.625 1.00 52.50 C ATOM 888 C LEU B 652 -3.779 5.091 0.403 1.00 72.33 C ATOM 889 O LEU B 652 -3.690 3.873 0.242 1.00 22.54 O ATOM 890 CB LEU B 652 -1.964 6.751 -0.053 1.00 11.23 C ATOM 891 CG LEU B 652 -1.229 7.701 -1.000 1.00 21.22 C ATOM 892 CD1 LEU B 652 -0.133 8.450 -0.258 1.00 21.42 C ATOM 893 CD2 LEU B 652 -0.650 6.936 -2.180 1.00 11.10 C ATOM 0 H LEU B 652 -3.930 8.019 -0.830 1.00 74.15 H new ATOM 0 HA LEU B 652 -2.919 5.494 -1.512 1.00 52.50 H new ATOM 0 HB2 LEU B 652 -2.262 7.311 0.833 1.00 11.23 H new ATOM 0 HB3 LEU B 652 -1.263 5.983 0.276 1.00 11.23 H new ATOM 0 HG LEU B 652 -1.945 8.429 -1.382 1.00 21.22 H new ATOM 0 HD11 LEU B 652 0.380 9.121 -0.947 1.00 21.42 H new ATOM 0 HD12 LEU B 652 -0.573 9.030 0.553 1.00 21.42 H new ATOM 0 HD13 LEU B 652 0.582 7.737 0.152 1.00 21.42 H new ATOM 0 HD21 LEU B 652 -0.131 7.628 -2.843 1.00 11.10 H new ATOM 0 HD22 LEU B 652 0.052 6.185 -1.818 1.00 11.10 H new ATOM 0 HD23 LEU B 652 -1.456 6.446 -2.726 1.00 11.10 H new ATOM 905 N VAL B 653 -4.369 5.639 1.460 1.00 15.34 N ATOM 906 CA VAL B 653 -4.963 4.823 2.514 1.00 20.31 C ATOM 907 C VAL B 653 -5.945 3.810 1.937 1.00 71.22 C ATOM 908 O VAL B 653 -5.855 2.614 2.214 1.00 63.10 O ATOM 909 CB VAL B 653 -5.691 5.693 3.555 1.00 20.24 C ATOM 910 CG1 VAL B 653 -6.522 4.826 4.488 1.00 55.04 C ATOM 911 CG2 VAL B 653 -4.693 6.531 4.340 1.00 2.03 C ATOM 0 H VAL B 653 -4.449 6.645 1.610 1.00 15.34 H new ATOM 0 HA VAL B 653 -4.145 4.294 3.003 1.00 20.31 H new ATOM 0 HB VAL B 653 -6.365 6.370 3.030 1.00 20.24 H new ATOM 0 HG11 VAL B 653 -7.029 5.458 5.217 1.00 55.04 H new ATOM 0 HG12 VAL B 653 -7.262 4.274 3.909 1.00 55.04 H new ATOM 0 HG13 VAL B 653 -5.871 4.123 5.008 1.00 55.04 H new ATOM 0 HG21 VAL B 653 -5.225 7.140 5.071 1.00 2.03 H new ATOM 0 HG22 VAL B 653 -3.992 5.874 4.855 1.00 2.03 H new ATOM 0 HG23 VAL B 653 -4.146 7.180 3.656 1.00 2.03 H new ATOM 921 N VAL B 654 -6.884 4.297 1.132 1.00 3.24 N ATOM 922 CA VAL B 654 -7.884 3.434 0.514 1.00 63.11 C ATOM 923 C VAL B 654 -7.225 2.310 -0.277 1.00 62.24 C ATOM 924 O VAL B 654 -7.724 1.184 -0.307 1.00 45.41 O ATOM 925 CB VAL B 654 -8.810 4.232 -0.424 1.00 52.44 C ATOM 926 CG1 VAL B 654 -9.821 3.308 -1.087 1.00 65.40 C ATOM 927 CG2 VAL B 654 -9.513 5.343 0.341 1.00 55.52 C ATOM 0 H VAL B 654 -6.973 5.284 0.893 1.00 3.24 H new ATOM 0 HA VAL B 654 -8.478 3.007 1.322 1.00 63.11 H new ATOM 0 HB VAL B 654 -8.202 4.688 -1.205 1.00 52.44 H new ATOM 0 HG11 VAL B 654 -10.467 3.888 -1.746 1.00 65.40 H new ATOM 0 HG12 VAL B 654 -9.295 2.551 -1.669 1.00 65.40 H new ATOM 0 HG13 VAL B 654 -10.426 2.822 -0.322 1.00 65.40 H new ATOM 0 HG21 VAL B 654 -10.163 5.897 -0.337 1.00 55.52 H new ATOM 0 HG22 VAL B 654 -10.110 4.911 1.144 1.00 55.52 H new ATOM 0 HG23 VAL B 654 -8.771 6.019 0.765 1.00 55.52 H new ATOM 937 N ILE B 655 -6.102 2.620 -0.915 1.00 23.33 N ATOM 938 CA ILE B 655 -5.374 1.635 -1.704 1.00 61.24 C ATOM 939 C ILE B 655 -4.780 0.549 -0.815 1.00 52.13 C ATOM 940 O ILE B 655 -4.995 -0.642 -1.044 1.00 74.25 O ATOM 941 CB ILE B 655 -4.244 2.291 -2.519 1.00 64.34 C ATOM 942 CG1 ILE B 655 -4.826 3.244 -3.565 1.00 34.22 C ATOM 943 CG2 ILE B 655 -3.385 1.226 -3.186 1.00 43.51 C ATOM 944 CD1 ILE B 655 -3.877 4.353 -3.966 1.00 42.45 C ATOM 0 H ILE B 655 -5.676 3.547 -0.901 1.00 23.33 H new ATOM 0 HA ILE B 655 -6.093 1.186 -2.390 1.00 61.24 H new ATOM 0 HB ILE B 655 -3.614 2.867 -1.841 1.00 64.34 H new ATOM 0 HG12 ILE B 655 -5.101 2.673 -4.452 1.00 34.22 H new ATOM 0 HG13 ILE B 655 -5.743 3.685 -3.173 1.00 34.22 H new ATOM 0 HG21 ILE B 655 -2.591 1.705 -3.758 1.00 43.51 H new ATOM 0 HG22 ILE B 655 -2.946 0.583 -2.424 1.00 43.51 H new ATOM 0 HG23 ILE B 655 -4.003 0.626 -3.854 1.00 43.51 H new ATOM 0 HD11 ILE B 655 -4.355 4.990 -4.710 1.00 42.45 H new ATOM 0 HD12 ILE B 655 -3.622 4.948 -3.089 1.00 42.45 H new ATOM 0 HD13 ILE B 655 -2.970 3.921 -4.388 1.00 42.45 H new ATOM 956 N PHE B 656 -4.033 0.966 0.202 1.00 40.42 N ATOM 957 CA PHE B 656 -3.409 0.029 1.127 1.00 54.35 C ATOM 958 C PHE B 656 -4.458 -0.849 1.803 1.00 71.15 C ATOM 959 O PHE B 656 -4.248 -2.047 1.998 1.00 5.22 O ATOM 960 CB PHE B 656 -2.602 0.784 2.185 1.00 74.34 C ATOM 961 CG PHE B 656 -2.178 -0.075 3.342 1.00 61.45 C ATOM 962 CD1 PHE B 656 -1.740 -1.373 3.135 1.00 44.15 C ATOM 963 CD2 PHE B 656 -2.217 0.416 4.638 1.00 23.22 C ATOM 964 CE1 PHE B 656 -1.348 -2.166 4.196 1.00 54.51 C ATOM 965 CE2 PHE B 656 -1.826 -0.372 5.704 1.00 44.41 C ATOM 966 CZ PHE B 656 -1.392 -1.665 5.483 1.00 2.23 C ATOM 0 H PHE B 656 -3.845 1.948 0.406 1.00 40.42 H new ATOM 0 HA PHE B 656 -2.737 -0.612 0.556 1.00 54.35 H new ATOM 0 HB2 PHE B 656 -1.716 1.212 1.717 1.00 74.34 H new ATOM 0 HB3 PHE B 656 -3.198 1.616 2.560 1.00 74.34 H new ATOM 0 HD1 PHE B 656 -1.705 -1.770 2.131 1.00 44.15 H new ATOM 0 HD2 PHE B 656 -2.557 1.426 4.817 1.00 23.22 H new ATOM 0 HE1 PHE B 656 -1.008 -3.176 4.020 1.00 54.51 H new ATOM 0 HE2 PHE B 656 -1.860 0.023 6.709 1.00 44.41 H new ATOM 0 HZ PHE B 656 -1.088 -2.283 6.315 1.00 2.23 H new ATOM 976 N MET B 657 -5.587 -0.245 2.158 1.00 72.14 N ATOM 977 CA MET B 657 -6.670 -0.972 2.812 1.00 62.42 C ATOM 978 C MET B 657 -7.378 -1.895 1.826 1.00 64.35 C ATOM 979 O MET B 657 -7.492 -3.098 2.059 1.00 13.32 O ATOM 980 CB MET B 657 -7.674 0.008 3.422 1.00 20.22 C ATOM 981 CG MET B 657 -7.109 0.814 4.580 1.00 13.53 C ATOM 982 SD MET B 657 -8.382 1.344 5.743 1.00 4.12 S ATOM 983 CE MET B 657 -9.186 2.636 4.798 1.00 31.51 C ATOM 0 H MET B 657 -5.776 0.745 2.004 1.00 72.14 H new ATOM 0 HA MET B 657 -6.238 -1.581 3.606 1.00 62.42 H new ATOM 0 HB2 MET B 657 -8.018 0.693 2.647 1.00 20.22 H new ATOM 0 HB3 MET B 657 -8.547 -0.546 3.767 1.00 20.22 H new ATOM 0 HG2 MET B 657 -6.367 0.214 5.107 1.00 13.53 H new ATOM 0 HG3 MET B 657 -6.591 1.690 4.190 1.00 13.53 H new ATOM 0 HE1 MET B 657 -8.976 3.604 5.253 1.00 31.51 H new ATOM 0 HE2 MET B 657 -8.809 2.627 3.775 1.00 31.51 H new ATOM 0 HE3 MET B 657 -10.262 2.464 4.790 1.00 31.51 H new ATOM 993 N MET B 658 -7.850 -1.324 0.722 1.00 61.13 N ATOM 994 CA MET B 658 -8.546 -2.099 -0.300 1.00 21.15 C ATOM 995 C MET B 658 -7.667 -3.233 -0.814 1.00 44.44 C ATOM 996 O MET B 658 -8.078 -4.395 -0.823 1.00 52.01 O ATOM 997 CB MET B 658 -8.961 -1.193 -1.461 1.00 23.44 C ATOM 998 CG MET B 658 -10.180 -0.335 -1.157 1.00 61.13 C ATOM 999 SD MET B 658 -10.952 0.327 -2.647 1.00 73.42 S ATOM 1000 CE MET B 658 -9.509 0.858 -3.568 1.00 13.23 C ATOM 0 H MET B 658 -7.764 -0.330 0.512 1.00 61.13 H new ATOM 0 HA MET B 658 -9.439 -2.532 0.152 1.00 21.15 H new ATOM 0 HB2 MET B 658 -8.125 -0.543 -1.721 1.00 23.44 H new ATOM 0 HB3 MET B 658 -9.170 -1.809 -2.336 1.00 23.44 H new ATOM 0 HG2 MET B 658 -10.910 -0.929 -0.607 1.00 61.13 H new ATOM 0 HG3 MET B 658 -9.886 0.490 -0.507 1.00 61.13 H new ATOM 0 HE1 MET B 658 -9.762 1.732 -4.168 1.00 13.23 H new ATOM 0 HE2 MET B 658 -8.708 1.113 -2.874 1.00 13.23 H new ATOM 0 HE3 MET B 658 -9.179 0.052 -4.223 1.00 13.23 H new ATOM 1010 N LEU B 659 -6.458 -2.891 -1.244 1.00 72.33 N ATOM 1011 CA LEU B 659 -5.520 -3.883 -1.760 1.00 2.10 C ATOM 1012 C LEU B 659 -5.302 -5.004 -0.751 1.00 42.54 C ATOM 1013 O LEU B 659 -5.398 -6.184 -1.088 1.00 32.30 O ATOM 1014 CB LEU B 659 -4.184 -3.221 -2.101 1.00 41.23 C ATOM 1015 CG LEU B 659 -4.176 -2.320 -3.337 1.00 52.14 C ATOM 1016 CD1 LEU B 659 -2.763 -1.854 -3.649 1.00 42.11 C ATOM 1017 CD2 LEU B 659 -4.776 -3.049 -4.531 1.00 3.02 C ATOM 0 H LEU B 659 -6.104 -1.935 -1.246 1.00 72.33 H new ATOM 0 HA LEU B 659 -5.947 -4.314 -2.666 1.00 2.10 H new ATOM 0 HB2 LEU B 659 -3.865 -2.629 -1.243 1.00 41.23 H new ATOM 0 HB3 LEU B 659 -3.439 -4.004 -2.242 1.00 41.23 H new ATOM 0 HG LEU B 659 -4.787 -1.442 -3.128 1.00 52.14 H new ATOM 0 HD11 LEU B 659 -2.777 -1.214 -4.531 1.00 42.11 H new ATOM 0 HD12 LEU B 659 -2.369 -1.294 -2.801 1.00 42.11 H new ATOM 0 HD13 LEU B 659 -2.128 -2.719 -3.839 1.00 42.11 H new ATOM 0 HD21 LEU B 659 -4.763 -2.394 -5.402 1.00 3.02 H new ATOM 0 HD22 LEU B 659 -4.191 -3.945 -4.742 1.00 3.02 H new ATOM 0 HD23 LEU B 659 -5.804 -3.332 -4.306 1.00 3.02 H new ATOM 1029 N GLY B 660 -5.012 -4.629 0.491 1.00 21.11 N ATOM 1030 CA GLY B 660 -4.788 -5.615 1.532 1.00 32.41 C ATOM 1031 C GLY B 660 -6.002 -6.490 1.772 1.00 72.22 C ATOM 1032 O GLY B 660 -5.901 -7.716 1.769 1.00 4.21 O ATOM 0 H GLY B 660 -4.928 -3.659 0.795 1.00 21.11 H new ATOM 0 HA2 GLY B 660 -3.940 -6.243 1.257 1.00 32.41 H new ATOM 0 HA3 GLY B 660 -4.521 -5.107 2.459 1.00 32.41 H new ATOM 1036 N GLY B 661 -7.152 -5.859 1.984 1.00 2.31 N ATOM 1037 CA GLY B 661 -8.374 -6.604 2.227 1.00 62.53 C ATOM 1038 C GLY B 661 -8.816 -7.402 1.016 1.00 62.10 C ATOM 1039 O GLY B 661 -9.406 -8.475 1.152 1.00 62.13 O ATOM 0 H GLY B 661 -7.260 -4.845 1.992 1.00 2.31 H new ATOM 0 HA2 GLY B 661 -8.223 -7.280 3.069 1.00 62.53 H new ATOM 0 HA3 GLY B 661 -9.167 -5.913 2.512 1.00 62.53 H new ATOM 1043 N THR B 662 -8.532 -6.878 -0.172 1.00 3.11 N ATOM 1044 CA THR B 662 -8.908 -7.547 -1.411 1.00 61.31 C ATOM 1045 C THR B 662 -8.016 -8.755 -1.675 1.00 62.23 C ATOM 1046 O THR B 662 -8.505 -9.863 -1.899 1.00 73.32 O ATOM 1047 CB THR B 662 -8.824 -6.589 -2.615 1.00 31.31 C ATOM 1048 OG1 THR B 662 -9.798 -5.549 -2.481 1.00 52.21 O ATOM 1049 CG2 THR B 662 -9.050 -7.338 -3.920 1.00 33.21 C ATOM 0 H THR B 662 -8.043 -5.992 -0.302 1.00 3.11 H new ATOM 0 HA THR B 662 -9.939 -7.878 -1.291 1.00 61.31 H new ATOM 0 HB THR B 662 -7.826 -6.152 -2.635 1.00 31.31 H new ATOM 0 HG1 THR B 662 -9.470 -4.873 -1.852 1.00 52.21 H new ATOM 0 HG21 THR B 662 -8.986 -6.641 -4.755 1.00 33.21 H new ATOM 0 HG22 THR B 662 -8.289 -8.110 -4.033 1.00 33.21 H new ATOM 0 HG23 THR B 662 -10.037 -7.800 -3.908 1.00 33.21 H new ATOM 1057 N PHE B 663 -6.706 -8.535 -1.648 1.00 40.23 N ATOM 1058 CA PHE B 663 -5.745 -9.607 -1.885 1.00 72.10 C ATOM 1059 C PHE B 663 -5.987 -10.775 -0.933 1.00 33.15 C ATOM 1060 O PHE B 663 -6.183 -11.911 -1.364 1.00 64.24 O ATOM 1061 CB PHE B 663 -4.317 -9.085 -1.718 1.00 72.24 C ATOM 1062 CG PHE B 663 -3.329 -9.731 -2.648 1.00 2.51 C ATOM 1063 CD1 PHE B 663 -3.215 -11.111 -2.708 1.00 74.34 C ATOM 1064 CD2 PHE B 663 -2.518 -8.959 -3.464 1.00 3.42 C ATOM 1065 CE1 PHE B 663 -2.307 -11.708 -3.563 1.00 1.03 C ATOM 1066 CE2 PHE B 663 -1.610 -9.550 -4.321 1.00 50.23 C ATOM 1067 CZ PHE B 663 -1.505 -10.927 -4.371 1.00 22.12 C ATOM 0 H PHE B 663 -6.285 -7.624 -1.464 1.00 40.23 H new ATOM 0 HA PHE B 663 -5.878 -9.962 -2.907 1.00 72.10 H new ATOM 0 HB2 PHE B 663 -4.311 -8.008 -1.885 1.00 72.24 H new ATOM 0 HB3 PHE B 663 -3.997 -9.250 -0.689 1.00 72.24 H new ATOM 0 HD1 PHE B 663 -3.842 -11.727 -2.080 1.00 74.34 H new ATOM 0 HD2 PHE B 663 -2.597 -7.882 -3.430 1.00 3.42 H new ATOM 0 HE1 PHE B 663 -2.225 -12.784 -3.599 1.00 1.03 H new ATOM 0 HE2 PHE B 663 -0.983 -8.937 -4.951 1.00 50.23 H new ATOM 0 HZ PHE B 663 -0.797 -11.391 -5.041 1.00 22.12 H new ATOM 1077 N LEU B 664 -5.973 -10.486 0.364 1.00 3.12 N ATOM 1078 CA LEU B 664 -6.191 -11.511 1.378 1.00 35.34 C ATOM 1079 C LEU B 664 -7.527 -12.213 1.165 1.00 42.50 C ATOM 1080 O LEU B 664 -7.605 -13.441 1.186 1.00 11.33 O ATOM 1081 CB LEU B 664 -6.145 -10.891 2.776 1.00 61.31 C ATOM 1082 CG LEU B 664 -4.802 -10.296 3.202 1.00 72.12 C ATOM 1083 CD1 LEU B 664 -4.788 -10.029 4.700 1.00 24.51 C ATOM 1084 CD2 LEU B 664 -3.660 -11.224 2.814 1.00 20.10 C ATOM 0 H LEU B 664 -5.813 -9.550 0.738 1.00 3.12 H new ATOM 0 HA LEU B 664 -5.395 -12.250 1.288 1.00 35.34 H new ATOM 0 HB2 LEU B 664 -6.900 -10.107 2.829 1.00 61.31 H new ATOM 0 HB3 LEU B 664 -6.427 -11.655 3.500 1.00 61.31 H new ATOM 0 HG LEU B 664 -4.666 -9.348 2.683 1.00 72.12 H new ATOM 0 HD11 LEU B 664 -3.825 -9.606 4.985 1.00 24.51 H new ATOM 0 HD12 LEU B 664 -5.582 -9.326 4.952 1.00 24.51 H new ATOM 0 HD13 LEU B 664 -4.947 -10.964 5.238 1.00 24.51 H new ATOM 0 HD21 LEU B 664 -2.712 -10.784 3.125 1.00 20.10 H new ATOM 0 HD22 LEU B 664 -3.791 -12.188 3.306 1.00 20.10 H new ATOM 0 HD23 LEU B 664 -3.657 -11.365 1.733 1.00 20.10 H new ATOM 1096 N TYR B 665 -8.577 -11.425 0.958 1.00 1.11 N ATOM 1097 CA TYR B 665 -9.912 -11.972 0.740 1.00 30.44 C ATOM 1098 C TYR B 665 -9.938 -12.871 -0.492 1.00 12.30 C ATOM 1099 O TYR B 665 -10.519 -13.956 -0.469 1.00 4.53 O ATOM 1100 CB TYR B 665 -10.929 -10.840 0.581 1.00 30.40 C ATOM 1101 CG TYR B 665 -12.250 -11.291 0.000 1.00 34.44 C ATOM 1102 CD1 TYR B 665 -12.459 -11.306 -1.373 1.00 62.51 C ATOM 1103 CD2 TYR B 665 -13.290 -11.700 0.826 1.00 60.21 C ATOM 1104 CE1 TYR B 665 -13.664 -11.716 -1.908 1.00 2.23 C ATOM 1105 CE2 TYR B 665 -14.499 -12.113 0.299 1.00 1.12 C ATOM 1106 CZ TYR B 665 -14.681 -12.119 -1.068 1.00 71.34 C ATOM 1107 OH TYR B 665 -15.883 -12.529 -1.596 1.00 24.04 O ATOM 0 H TYR B 665 -8.530 -10.406 0.937 1.00 1.11 H new ATOM 0 HA TYR B 665 -10.178 -12.572 1.610 1.00 30.44 H new ATOM 0 HB2 TYR B 665 -11.107 -10.383 1.554 1.00 30.40 H new ATOM 0 HB3 TYR B 665 -10.504 -10.068 -0.061 1.00 30.40 H new ATOM 0 HD1 TYR B 665 -11.665 -10.991 -2.034 1.00 62.51 H new ATOM 0 HD2 TYR B 665 -13.151 -11.695 1.897 1.00 60.21 H new ATOM 0 HE1 TYR B 665 -13.809 -11.721 -2.978 1.00 2.23 H new ATOM 0 HE2 TYR B 665 -15.297 -12.429 0.954 1.00 1.12 H new ATOM 0 HH TYR B 665 -16.491 -12.781 -0.869 1.00 24.04 H new ATOM 1117 N TRP B 666 -9.305 -12.412 -1.565 1.00 74.22 N ATOM 1118 CA TRP B 666 -9.254 -13.174 -2.806 1.00 62.13 C ATOM 1119 C TRP B 666 -8.560 -14.516 -2.594 1.00 1.52 C ATOM 1120 O TRP B 666 -9.108 -15.568 -2.926 1.00 11.24 O ATOM 1121 CB TRP B 666 -8.528 -12.377 -3.890 1.00 32.42 C ATOM 1122 CG TRP B 666 -9.126 -12.544 -5.254 1.00 15.32 C ATOM 1123 CD1 TRP B 666 -10.326 -12.056 -5.688 1.00 33.44 C ATOM 1124 CD2 TRP B 666 -8.554 -13.250 -6.361 1.00 54.30 C ATOM 1125 NE1 TRP B 666 -10.534 -12.416 -6.997 1.00 50.13 N ATOM 1126 CE2 TRP B 666 -9.461 -13.148 -7.433 1.00 22.11 C ATOM 1127 CE3 TRP B 666 -7.364 -13.956 -6.550 1.00 63.53 C ATOM 1128 CZ2 TRP B 666 -9.213 -13.727 -8.675 1.00 50.50 C ATOM 1129 CZ3 TRP B 666 -7.119 -14.530 -7.783 1.00 73.13 C ATOM 1130 CH2 TRP B 666 -8.040 -14.413 -8.832 1.00 24.14 C ATOM 0 H TRP B 666 -8.820 -11.515 -1.600 1.00 74.22 H new ATOM 0 HA TRP B 666 -10.278 -13.362 -3.128 1.00 62.13 H new ATOM 0 HB2 TRP B 666 -8.540 -11.320 -3.623 1.00 32.42 H new ATOM 0 HB3 TRP B 666 -7.483 -12.686 -3.919 1.00 32.42 H new ATOM 0 HD1 TRP B 666 -11.010 -11.473 -5.090 1.00 33.44 H new ATOM 0 HE1 TRP B 666 -11.354 -12.177 -7.554 1.00 50.13 H new ATOM 0 HE3 TRP B 666 -6.648 -14.052 -5.747 1.00 63.53 H new ATOM 0 HZ2 TRP B 666 -9.921 -13.638 -9.485 1.00 50.50 H new ATOM 0 HZ3 TRP B 666 -6.202 -15.078 -7.941 1.00 73.13 H new ATOM 0 HH2 TRP B 666 -7.820 -14.874 -9.784 1.00 24.14 H new ATOM 1141 N ARG B 667 -7.353 -14.471 -2.040 1.00 42.23 N ATOM 1142 CA ARG B 667 -6.586 -15.684 -1.785 1.00 72.54 C ATOM 1143 C ARG B 667 -7.416 -16.701 -1.008 1.00 2.13 C ATOM 1144 O ARG B 667 -7.335 -17.903 -1.256 1.00 43.23 O ATOM 1145 CB ARG B 667 -5.310 -15.351 -1.008 1.00 1.04 C ATOM 1146 CG ARG B 667 -4.184 -14.823 -1.883 1.00 41.14 C ATOM 1147 CD ARG B 667 -3.036 -14.282 -1.046 1.00 74.54 C ATOM 1148 NE ARG B 667 -1.737 -14.550 -1.660 1.00 54.44 N ATOM 1149 CZ ARG B 667 -1.119 -15.724 -1.586 1.00 60.10 C ATOM 1150 NH1 ARG B 667 -1.676 -16.732 -0.930 1.00 0.44 N ATOM 1151 NH2 ARG B 667 0.061 -15.891 -2.170 1.00 2.21 N ATOM 0 H ARG B 667 -6.886 -13.609 -1.759 1.00 42.23 H new ATOM 0 HA ARG B 667 -6.316 -16.121 -2.746 1.00 72.54 H new ATOM 0 HB2 ARG B 667 -5.543 -14.609 -0.244 1.00 1.04 H new ATOM 0 HB3 ARG B 667 -4.967 -16.246 -0.489 1.00 1.04 H new ATOM 0 HG2 ARG B 667 -3.820 -15.621 -2.530 1.00 41.14 H new ATOM 0 HG3 ARG B 667 -4.565 -14.035 -2.533 1.00 41.14 H new ATOM 0 HD2 ARG B 667 -3.159 -13.207 -0.913 1.00 74.54 H new ATOM 0 HD3 ARG B 667 -3.068 -14.732 -0.054 1.00 74.54 H new ATOM 0 HE ARG B 667 -1.280 -13.796 -2.173 1.00 54.44 H new ATOM 0 HH11 ARG B 667 -2.583 -16.608 -0.479 1.00 0.44 H new ATOM 0 HH12 ARG B 667 -1.198 -17.631 -0.876 1.00 0.44 H new ATOM 0 HH21 ARG B 667 0.494 -15.118 -2.676 1.00 2.21 H new ATOM 0 HH22 ARG B 667 0.535 -16.792 -2.113 1.00 2.21 H new ATOM 1165 N GLY B 668 -8.215 -16.208 -0.066 1.00 11.21 N ATOM 1166 CA GLY B 668 -9.048 -17.087 0.733 1.00 52.23 C ATOM 1167 C GLY B 668 -10.195 -17.680 -0.061 1.00 71.11 C ATOM 1168 O GLY B 668 -10.325 -18.900 -0.160 1.00 72.43 O ATOM 0 H GLY B 668 -8.300 -15.216 0.158 1.00 11.21 H new ATOM 0 HA2 GLY B 668 -8.436 -17.893 1.138 1.00 52.23 H new ATOM 0 HA3 GLY B 668 -9.447 -16.532 1.582 1.00 52.23 H new