USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 657 MET CE :methyl -174:sc= 0 (180deg=-0.0272) USER MOD Single : A 658 MET CE :methyl -148:sc= -1.9 (180deg=-3.98!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.17 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 29:sc= 0.0638 USER MOD Single : B 641 HIS : no HD1:sc= -0.224 K(o=-0.22,f=-1.3) USER MOD Single : B 643 THR OG1 : rot 86:sc= 0.366 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.469 USER MOD Single : B 657 MET CE :methyl -131:sc=-0.00493 (180deg=-1.78!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.87 (180deg=-3.89!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.14 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.001 4.481 0.589 1.00 75.12 N ATOM 261 CA VAL A 654 6.008 3.444 0.781 1.00 41.24 C ATOM 262 C VAL A 654 5.359 2.084 1.011 1.00 43.32 C ATOM 263 O VAL A 654 5.866 1.058 0.558 1.00 51.35 O ATOM 264 CB VAL A 654 6.929 3.769 1.972 1.00 74.44 C ATOM 265 CG1 VAL A 654 7.943 2.654 2.183 1.00 23.21 C ATOM 266 CG2 VAL A 654 7.627 5.103 1.756 1.00 73.44 C ATOM 0 HA VAL A 654 6.604 3.409 -0.131 1.00 41.24 H new ATOM 0 HB VAL A 654 6.318 3.846 2.872 1.00 74.44 H new ATOM 0 HG11 VAL A 654 8.585 2.901 3.029 1.00 23.21 H new ATOM 0 HG12 VAL A 654 7.419 1.720 2.386 1.00 23.21 H new ATOM 0 HG13 VAL A 654 8.552 2.541 1.286 1.00 23.21 H new ATOM 0 HG21 VAL A 654 8.274 5.317 2.607 1.00 73.44 H new ATOM 0 HG22 VAL A 654 8.227 5.057 0.847 1.00 73.44 H new ATOM 0 HG23 VAL A 654 6.881 5.892 1.659 1.00 73.44 H new ATOM 276 N ILE A 655 4.233 2.084 1.718 1.00 63.44 N ATOM 277 CA ILE A 655 3.514 0.849 2.007 1.00 32.23 C ATOM 278 C ILE A 655 2.932 0.241 0.735 1.00 74.51 C ATOM 279 O ILE A 655 3.156 -0.932 0.437 1.00 63.13 O ATOM 280 CB ILE A 655 2.375 1.085 3.016 1.00 32.34 C ATOM 281 CG1 ILE A 655 2.945 1.509 4.371 1.00 13.22 C ATOM 282 CG2 ILE A 655 1.527 -0.170 3.162 1.00 20.22 C ATOM 283 CD1 ILE A 655 1.984 2.333 5.201 1.00 52.23 C ATOM 0 H ILE A 655 3.800 2.924 2.101 1.00 63.44 H new ATOM 0 HA ILE A 655 4.236 0.157 2.440 1.00 32.23 H new ATOM 0 HB ILE A 655 1.739 1.888 2.642 1.00 32.34 H new ATOM 0 HG12 ILE A 655 3.226 0.618 4.933 1.00 13.22 H new ATOM 0 HG13 ILE A 655 3.857 2.084 4.209 1.00 13.22 H new ATOM 0 HG21 ILE A 655 0.726 0.013 3.879 1.00 20.22 H new ATOM 0 HG22 ILE A 655 1.096 -0.432 2.196 1.00 20.22 H new ATOM 0 HG23 ILE A 655 2.150 -0.991 3.516 1.00 20.22 H new ATOM 0 HD11 ILE A 655 2.455 2.598 6.148 1.00 52.23 H new ATOM 0 HD12 ILE A 655 1.722 3.242 4.659 1.00 52.23 H new ATOM 0 HD13 ILE A 655 1.081 1.754 5.395 1.00 52.23 H new ATOM 295 N PHE A 656 2.186 1.047 -0.012 1.00 31.42 N ATOM 296 CA PHE A 656 1.573 0.589 -1.253 1.00 21.33 C ATOM 297 C PHE A 656 2.633 0.098 -2.235 1.00 70.40 C ATOM 298 O PHE A 656 2.446 -0.912 -2.913 1.00 24.45 O ATOM 299 CB PHE A 656 0.756 1.717 -1.890 1.00 50.14 C ATOM 300 CG PHE A 656 0.347 1.433 -3.307 1.00 34.44 C ATOM 301 CD1 PHE A 656 -0.068 0.165 -3.682 1.00 72.41 C ATOM 302 CD2 PHE A 656 0.377 2.435 -4.264 1.00 54.34 C ATOM 303 CE1 PHE A 656 -0.444 -0.097 -4.986 1.00 54.01 C ATOM 304 CE2 PHE A 656 0.001 2.177 -5.569 1.00 34.32 C ATOM 305 CZ PHE A 656 -0.411 0.910 -5.930 1.00 71.14 C ATOM 0 H PHE A 656 1.991 2.021 0.220 1.00 31.42 H new ATOM 0 HA PHE A 656 0.910 -0.243 -1.015 1.00 21.33 H new ATOM 0 HB2 PHE A 656 -0.137 1.891 -1.290 1.00 50.14 H new ATOM 0 HB3 PHE A 656 1.341 2.637 -1.866 1.00 50.14 H new ATOM 0 HD1 PHE A 656 -0.098 -0.627 -2.948 1.00 72.41 H new ATOM 0 HD2 PHE A 656 0.698 3.428 -3.987 1.00 54.34 H new ATOM 0 HE1 PHE A 656 -0.764 -1.090 -5.267 1.00 54.01 H new ATOM 0 HE2 PHE A 656 0.030 2.966 -6.306 1.00 34.32 H new ATOM 0 HZ PHE A 656 -0.707 0.707 -6.949 1.00 71.14 H new ATOM 315 N MET A 657 3.747 0.820 -2.304 1.00 41.40 N ATOM 316 CA MET A 657 4.838 0.457 -3.201 1.00 61.10 C ATOM 317 C MET A 657 5.553 -0.797 -2.709 1.00 33.01 C ATOM 318 O MET A 657 5.683 -1.777 -3.442 1.00 13.01 O ATOM 319 CB MET A 657 5.834 1.612 -3.321 1.00 24.31 C ATOM 320 CG MET A 657 5.262 2.838 -4.018 1.00 53.13 C ATOM 321 SD MET A 657 6.532 3.838 -4.817 1.00 53.52 S ATOM 322 CE MET A 657 7.513 4.333 -3.401 1.00 43.13 C ATOM 0 H MET A 657 3.918 1.659 -1.750 1.00 41.40 H new ATOM 0 HA MET A 657 4.413 0.249 -4.183 1.00 61.10 H new ATOM 0 HB2 MET A 657 6.171 1.895 -2.324 1.00 24.31 H new ATOM 0 HB3 MET A 657 6.712 1.269 -3.869 1.00 24.31 H new ATOM 0 HG2 MET A 657 4.533 2.520 -4.763 1.00 53.13 H new ATOM 0 HG3 MET A 657 4.728 3.449 -3.290 1.00 53.13 H new ATOM 0 HE1 MET A 657 8.276 5.044 -3.718 1.00 43.13 H new ATOM 0 HE2 MET A 657 6.868 4.801 -2.657 1.00 43.13 H new ATOM 0 HE3 MET A 657 7.992 3.456 -2.966 1.00 43.13 H new ATOM 332 N MET A 658 6.015 -0.758 -1.463 1.00 30.42 N ATOM 333 CA MET A 658 6.717 -1.892 -0.874 1.00 53.02 C ATOM 334 C MET A 658 5.847 -3.144 -0.902 1.00 41.42 C ATOM 335 O MET A 658 6.266 -4.194 -1.394 1.00 11.52 O ATOM 336 CB MET A 658 7.127 -1.574 0.565 1.00 0.41 C ATOM 337 CG MET A 658 8.337 -0.660 0.665 1.00 24.23 C ATOM 338 SD MET A 658 9.104 -0.698 2.296 1.00 41.13 S ATOM 339 CE MET A 658 7.659 -0.631 3.352 1.00 21.24 C ATOM 0 H MET A 658 5.916 0.046 -0.843 1.00 30.42 H new ATOM 0 HA MET A 658 7.613 -2.080 -1.466 1.00 53.02 H new ATOM 0 HB2 MET A 658 6.286 -1.108 1.079 1.00 0.41 H new ATOM 0 HB3 MET A 658 7.342 -2.506 1.087 1.00 0.41 H new ATOM 0 HG2 MET A 658 9.072 -0.953 -0.085 1.00 24.23 H new ATOM 0 HG3 MET A 658 8.036 0.362 0.433 1.00 24.23 H new ATOM 0 HE1 MET A 658 7.904 -0.098 4.271 1.00 21.24 H new ATOM 0 HE2 MET A 658 6.854 -0.110 2.834 1.00 21.24 H new ATOM 0 HE3 MET A 658 7.338 -1.644 3.594 1.00 21.24 H new ATOM 349 N LEU A 659 4.634 -3.029 -0.373 1.00 22.04 N ATOM 350 CA LEU A 659 3.704 -4.151 -0.337 1.00 3.41 C ATOM 351 C LEU A 659 3.487 -4.724 -1.734 1.00 64.44 C ATOM 352 O LEU A 659 3.577 -5.934 -1.942 1.00 12.22 O ATOM 353 CB LEU A 659 2.365 -3.712 0.259 1.00 71.22 C ATOM 354 CG LEU A 659 2.357 -3.439 1.763 1.00 31.31 C ATOM 355 CD1 LEU A 659 0.943 -3.163 2.248 1.00 0.44 C ATOM 356 CD2 LEU A 659 2.964 -4.611 2.520 1.00 12.55 C ATOM 0 H LEU A 659 4.271 -2.168 0.037 1.00 22.04 H new ATOM 0 HA LEU A 659 4.137 -4.929 0.292 1.00 3.41 H new ATOM 0 HB2 LEU A 659 2.040 -2.808 -0.256 1.00 71.22 H new ATOM 0 HB3 LEU A 659 1.625 -4.483 0.046 1.00 71.22 H new ATOM 0 HG LEU A 659 2.964 -2.554 1.956 1.00 31.31 H new ATOM 0 HD11 LEU A 659 0.957 -2.971 3.321 1.00 0.44 H new ATOM 0 HD12 LEU A 659 0.544 -2.292 1.729 1.00 0.44 H new ATOM 0 HD13 LEU A 659 0.313 -4.028 2.043 1.00 0.44 H new ATOM 0 HD21 LEU A 659 2.950 -4.400 3.589 1.00 12.55 H new ATOM 0 HD22 LEU A 659 2.384 -5.512 2.321 1.00 12.55 H new ATOM 0 HD23 LEU A 659 3.993 -4.762 2.193 1.00 12.55 H new ATOM 368 N GLY A 660 3.205 -3.845 -2.691 1.00 4.21 N ATOM 369 CA GLY A 660 2.983 -4.282 -4.057 1.00 44.21 C ATOM 370 C GLY A 660 4.195 -4.976 -4.648 1.00 5.10 C ATOM 371 O GLY A 660 4.092 -6.088 -5.164 1.00 24.24 O ATOM 0 H GLY A 660 3.126 -2.839 -2.545 1.00 4.21 H new ATOM 0 HA2 GLY A 660 2.130 -4.961 -4.084 1.00 44.21 H new ATOM 0 HA3 GLY A 660 2.725 -3.421 -4.673 1.00 44.21 H new ATOM 375 N GLY A 661 5.347 -4.317 -4.574 1.00 64.50 N ATOM 376 CA GLY A 661 6.566 -4.891 -5.112 1.00 72.12 C ATOM 377 C GLY A 661 7.012 -6.123 -4.350 1.00 33.01 C ATOM 378 O GLY A 661 7.605 -7.038 -4.923 1.00 2.43 O ATOM 0 H GLY A 661 5.458 -3.396 -4.151 1.00 64.50 H new ATOM 0 HA2 GLY A 661 6.410 -5.152 -6.159 1.00 72.12 H new ATOM 0 HA3 GLY A 661 7.359 -4.144 -5.084 1.00 72.12 H new ATOM 382 N THR A 662 6.728 -6.148 -3.051 1.00 15.32 N ATOM 383 CA THR A 662 7.107 -7.275 -2.207 1.00 24.24 C ATOM 384 C THR A 662 6.225 -8.487 -2.482 1.00 45.13 C ATOM 385 O THR A 662 6.722 -9.589 -2.714 1.00 61.02 O ATOM 386 CB THR A 662 7.012 -6.914 -0.713 1.00 21.23 C ATOM 387 OG1 THR A 662 7.992 -5.923 -0.385 1.00 21.34 O ATOM 388 CG2 THR A 662 7.220 -8.145 0.155 1.00 51.22 C ATOM 0 H THR A 662 6.237 -5.401 -2.561 1.00 15.32 H new ATOM 0 HA THR A 662 8.141 -7.519 -2.449 1.00 24.24 H new ATOM 0 HB THR A 662 6.015 -6.517 -0.521 1.00 21.23 H new ATOM 0 HG1 THR A 662 7.677 -5.042 -0.677 1.00 21.34 H new ATOM 0 HG21 THR A 662 7.149 -7.865 1.206 1.00 51.22 H new ATOM 0 HG22 THR A 662 6.455 -8.887 -0.076 1.00 51.22 H new ATOM 0 HG23 THR A 662 8.206 -8.567 -0.042 1.00 51.22 H new ATOM 396 N PHE A 663 4.913 -8.277 -2.455 1.00 41.31 N ATOM 397 CA PHE A 663 3.961 -9.355 -2.701 1.00 1.12 C ATOM 398 C PHE A 663 4.212 -10.002 -4.060 1.00 52.34 C ATOM 399 O PHE A 663 4.396 -11.217 -4.157 1.00 13.34 O ATOM 400 CB PHE A 663 2.528 -8.823 -2.634 1.00 3.33 C ATOM 401 CG PHE A 663 1.541 -9.823 -2.103 1.00 71.43 C ATOM 402 CD1 PHE A 663 1.443 -11.085 -2.667 1.00 4.14 C ATOM 403 CD2 PHE A 663 0.713 -9.502 -1.040 1.00 24.42 C ATOM 404 CE1 PHE A 663 0.535 -12.007 -2.182 1.00 52.40 C ATOM 405 CE2 PHE A 663 -0.196 -10.420 -0.550 1.00 54.20 C ATOM 406 CZ PHE A 663 -0.284 -11.674 -1.121 1.00 14.42 C ATOM 0 H PHE A 663 4.485 -7.371 -2.265 1.00 41.31 H new ATOM 0 HA PHE A 663 4.097 -10.111 -1.927 1.00 1.12 H new ATOM 0 HB2 PHE A 663 2.508 -7.935 -2.003 1.00 3.33 H new ATOM 0 HB3 PHE A 663 2.217 -8.512 -3.632 1.00 3.33 H new ATOM 0 HD1 PHE A 663 2.083 -11.351 -3.495 1.00 4.14 H new ATOM 0 HD2 PHE A 663 0.779 -8.523 -0.589 1.00 24.42 H new ATOM 0 HE1 PHE A 663 0.466 -12.986 -2.632 1.00 52.40 H new ATOM 0 HE2 PHE A 663 -0.837 -10.157 0.279 1.00 54.20 H new ATOM 0 HZ PHE A 663 -0.993 -12.394 -0.738 1.00 14.42 H new ATOM 416 N LEU A 664 4.219 -9.184 -5.106 1.00 43.00 N ATOM 417 CA LEU A 664 4.447 -9.677 -6.460 1.00 21.43 C ATOM 418 C LEU A 664 5.788 -10.397 -6.559 1.00 23.15 C ATOM 419 O LEU A 664 5.876 -11.490 -7.119 1.00 63.45 O ATOM 420 CB LEU A 664 4.403 -8.519 -7.459 1.00 22.12 C ATOM 421 CG LEU A 664 3.058 -7.804 -7.598 1.00 25.53 C ATOM 422 CD1 LEU A 664 3.051 -6.916 -8.833 1.00 25.40 C ATOM 423 CD2 LEU A 664 1.922 -8.813 -7.660 1.00 41.40 C ATOM 0 H LEU A 664 4.070 -8.177 -5.043 1.00 43.00 H new ATOM 0 HA LEU A 664 3.656 -10.387 -6.700 1.00 21.43 H new ATOM 0 HB2 LEU A 664 5.154 -7.785 -7.167 1.00 22.12 H new ATOM 0 HB3 LEU A 664 4.693 -8.899 -8.439 1.00 22.12 H new ATOM 0 HG LEU A 664 2.911 -7.174 -6.721 1.00 25.53 H new ATOM 0 HD11 LEU A 664 2.086 -6.415 -8.916 1.00 25.40 H new ATOM 0 HD12 LEU A 664 3.841 -6.170 -8.749 1.00 25.40 H new ATOM 0 HD13 LEU A 664 3.221 -7.526 -9.720 1.00 25.40 H new ATOM 0 HD21 LEU A 664 0.973 -8.287 -7.759 1.00 41.40 H new ATOM 0 HD22 LEU A 664 2.064 -9.469 -8.519 1.00 41.40 H new ATOM 0 HD23 LEU A 664 1.914 -9.408 -6.747 1.00 41.40 H new ATOM 435 N TYR A 665 6.827 -9.779 -6.009 1.00 64.51 N ATOM 436 CA TYR A 665 8.164 -10.362 -6.036 1.00 11.14 C ATOM 437 C TYR A 665 8.187 -11.706 -5.315 1.00 11.53 C ATOM 438 O TYR A 665 8.692 -12.697 -5.842 1.00 71.21 O ATOM 439 CB TYR A 665 9.172 -9.408 -5.393 1.00 15.31 C ATOM 440 CG TYR A 665 10.472 -10.073 -5.004 1.00 75.23 C ATOM 441 CD1 TYR A 665 10.633 -10.652 -3.750 1.00 25.05 C ATOM 442 CD2 TYR A 665 11.542 -10.122 -5.889 1.00 1.12 C ATOM 443 CE1 TYR A 665 11.819 -11.260 -3.391 1.00 72.44 C ATOM 444 CE2 TYR A 665 12.732 -10.729 -5.539 1.00 42.43 C ATOM 445 CZ TYR A 665 12.866 -11.296 -4.289 1.00 51.44 C ATOM 446 OH TYR A 665 14.051 -11.902 -3.935 1.00 0.15 O ATOM 0 H TYR A 665 6.770 -8.875 -5.539 1.00 64.51 H new ATOM 0 HA TYR A 665 8.441 -10.525 -7.078 1.00 11.14 H new ATOM 0 HB2 TYR A 665 9.383 -8.594 -6.087 1.00 15.31 H new ATOM 0 HB3 TYR A 665 8.722 -8.962 -4.506 1.00 15.31 H new ATOM 0 HD1 TYR A 665 9.816 -10.625 -3.045 1.00 25.05 H new ATOM 0 HD2 TYR A 665 11.441 -9.677 -6.868 1.00 1.12 H new ATOM 0 HE1 TYR A 665 11.927 -11.705 -2.413 1.00 72.44 H new ATOM 0 HE2 TYR A 665 13.553 -10.760 -6.240 1.00 42.43 H new ATOM 0 HH TYR A 665 14.685 -11.842 -4.680 1.00 0.15 H new ATOM 456 N TRP A 666 7.635 -11.730 -4.107 1.00 50.41 N ATOM 457 CA TRP A 666 7.591 -12.953 -3.312 1.00 63.12 C ATOM 458 C TRP A 666 6.897 -14.075 -4.077 1.00 21.31 C ATOM 459 O TRP A 666 7.436 -15.173 -4.210 1.00 41.43 O ATOM 460 CB TRP A 666 6.869 -12.698 -1.989 1.00 52.45 C ATOM 461 CG TRP A 666 7.437 -13.481 -0.843 1.00 34.34 C ATOM 462 CD1 TRP A 666 8.451 -13.097 -0.011 1.00 43.13 C ATOM 463 CD2 TRP A 666 7.024 -14.779 -0.403 1.00 75.23 C ATOM 464 NE1 TRP A 666 8.693 -14.079 0.918 1.00 73.03 N ATOM 465 CE2 TRP A 666 7.832 -15.122 0.700 1.00 11.25 C ATOM 466 CE3 TRP A 666 6.051 -15.686 -0.832 1.00 21.43 C ATOM 467 CZ2 TRP A 666 7.694 -16.331 1.375 1.00 52.22 C ATOM 468 CZ3 TRP A 666 5.916 -16.886 -0.161 1.00 72.51 C ATOM 469 CH2 TRP A 666 6.733 -17.199 0.933 1.00 52.44 C ATOM 0 H TRP A 666 7.212 -10.918 -3.657 1.00 50.41 H new ATOM 0 HA TRP A 666 8.616 -13.260 -3.105 1.00 63.12 H new ATOM 0 HB2 TRP A 666 6.920 -11.635 -1.754 1.00 52.45 H new ATOM 0 HB3 TRP A 666 5.815 -12.949 -2.104 1.00 52.45 H new ATOM 0 HD1 TRP A 666 8.983 -12.160 -0.075 1.00 43.13 H new ATOM 0 HE1 TRP A 666 9.400 -14.038 1.652 1.00 73.03 H new ATOM 0 HE3 TRP A 666 5.416 -15.453 -1.674 1.00 21.43 H new ATOM 0 HZ2 TRP A 666 8.323 -16.576 2.218 1.00 52.22 H new ATOM 0 HZ3 TRP A 666 5.168 -17.595 -0.485 1.00 72.51 H new ATOM 0 HH2 TRP A 666 6.602 -18.145 1.438 1.00 52.44 H new ATOM 710 N THR B 640 -7.467 25.726 1.428 1.00 51.31 N ATOM 711 CA THR B 640 -7.639 25.364 0.027 1.00 23.03 C ATOM 712 C THR B 640 -6.743 24.191 -0.353 1.00 14.22 C ATOM 713 O THR B 640 -7.203 23.209 -0.936 1.00 73.35 O ATOM 714 CB THR B 640 -7.328 26.554 -0.902 1.00 4.55 C ATOM 715 OG1 THR B 640 -8.197 27.652 -0.599 1.00 35.40 O ATOM 716 CG2 THR B 640 -7.495 26.158 -2.361 1.00 24.52 C ATOM 0 HA THR B 640 -8.683 25.076 -0.099 1.00 23.03 H new ATOM 0 HB THR B 640 -6.293 26.854 -0.738 1.00 4.55 H new ATOM 0 HG1 THR B 640 -8.449 27.618 0.347 1.00 35.40 H new ATOM 0 HG21 THR B 640 -7.270 27.013 -2.998 1.00 24.52 H new ATOM 0 HG22 THR B 640 -6.813 25.341 -2.597 1.00 24.52 H new ATOM 0 HG23 THR B 640 -8.521 25.835 -2.535 1.00 24.52 H new ATOM 724 N HIS B 641 -5.461 24.299 -0.017 1.00 71.31 N ATOM 725 CA HIS B 641 -4.499 23.245 -0.321 1.00 10.34 C ATOM 726 C HIS B 641 -4.841 21.964 0.435 1.00 34.31 C ATOM 727 O HIS B 641 -4.289 20.899 0.153 1.00 13.53 O ATOM 728 CB HIS B 641 -3.083 23.699 0.033 1.00 12.44 C ATOM 729 CG HIS B 641 -2.827 23.764 1.508 1.00 32.44 C ATOM 730 ND1 HIS B 641 -3.762 24.214 2.416 1.00 23.42 N ATOM 731 CD2 HIS B 641 -1.733 23.431 2.232 1.00 24.00 C ATOM 732 CE1 HIS B 641 -3.254 24.156 3.633 1.00 22.35 C ATOM 733 NE2 HIS B 641 -2.023 23.684 3.550 1.00 3.00 N ATOM 0 H HIS B 641 -5.064 25.105 0.466 1.00 71.31 H new ATOM 0 HA HIS B 641 -4.548 23.039 -1.390 1.00 10.34 H new ATOM 0 HB2 HIS B 641 -2.366 23.015 -0.422 1.00 12.44 H new ATOM 0 HB3 HIS B 641 -2.906 24.683 -0.402 1.00 12.44 H new ATOM 0 HD2 HIS B 641 -0.804 23.039 1.845 1.00 24.00 H new ATOM 0 HE1 HIS B 641 -3.759 24.445 4.543 1.00 22.35 H new ATOM 0 HE2 HIS B 641 -1.391 23.532 4.336 1.00 3.00 H new ATOM 741 N LEU B 642 -5.751 22.075 1.396 1.00 12.13 N ATOM 742 CA LEU B 642 -6.165 20.926 2.194 1.00 63.41 C ATOM 743 C LEU B 642 -6.993 19.954 1.360 1.00 50.13 C ATOM 744 O LEU B 642 -6.948 18.741 1.571 1.00 10.13 O ATOM 745 CB LEU B 642 -6.971 21.387 3.409 1.00 73.10 C ATOM 746 CG LEU B 642 -6.156 21.823 4.628 1.00 70.24 C ATOM 747 CD1 LEU B 642 -6.944 22.815 5.470 1.00 40.15 C ATOM 748 CD2 LEU B 642 -5.755 20.614 5.461 1.00 62.45 C ATOM 0 H LEU B 642 -6.216 22.949 1.642 1.00 12.13 H new ATOM 0 HA LEU B 642 -5.268 20.410 2.536 1.00 63.41 H new ATOM 0 HB2 LEU B 642 -7.606 22.219 3.105 1.00 73.10 H new ATOM 0 HB3 LEU B 642 -7.633 20.575 3.711 1.00 73.10 H new ATOM 0 HG LEU B 642 -5.249 22.315 4.278 1.00 70.24 H new ATOM 0 HD11 LEU B 642 -6.348 23.114 6.333 1.00 40.15 H new ATOM 0 HD12 LEU B 642 -7.181 23.694 4.870 1.00 40.15 H new ATOM 0 HD13 LEU B 642 -7.868 22.349 5.811 1.00 40.15 H new ATOM 0 HD21 LEU B 642 -5.176 20.943 6.324 1.00 62.45 H new ATOM 0 HD22 LEU B 642 -6.650 20.094 5.802 1.00 62.45 H new ATOM 0 HD23 LEU B 642 -5.151 19.939 4.855 1.00 62.45 H new ATOM 760 N THR B 643 -7.749 20.494 0.408 1.00 74.01 N ATOM 761 CA THR B 643 -8.587 19.675 -0.459 1.00 22.30 C ATOM 762 C THR B 643 -7.750 18.674 -1.247 1.00 32.51 C ATOM 763 O THR B 643 -7.983 17.468 -1.182 1.00 1.23 O ATOM 764 CB THR B 643 -9.391 20.543 -1.445 1.00 52.43 C ATOM 765 OG1 THR B 643 -9.825 21.745 -0.798 1.00 62.52 O ATOM 766 CG2 THR B 643 -10.598 19.782 -1.974 1.00 24.13 C ATOM 0 H THR B 643 -7.798 21.495 0.218 1.00 74.01 H new ATOM 0 HA THR B 643 -9.279 19.136 0.188 1.00 22.30 H new ATOM 0 HB THR B 643 -8.743 20.796 -2.284 1.00 52.43 H new ATOM 0 HG1 THR B 643 -9.118 22.421 -0.857 1.00 62.52 H new ATOM 0 HG21 THR B 643 -11.151 20.414 -2.668 1.00 24.13 H new ATOM 0 HG22 THR B 643 -10.263 18.882 -2.490 1.00 24.13 H new ATOM 0 HG23 THR B 643 -11.246 19.503 -1.143 1.00 24.13 H new ATOM 774 N MET B 644 -6.772 19.182 -1.990 1.00 25.13 N ATOM 775 CA MET B 644 -5.899 18.332 -2.790 1.00 71.12 C ATOM 776 C MET B 644 -5.103 17.381 -1.901 1.00 51.21 C ATOM 777 O MET B 644 -5.046 16.179 -2.156 1.00 44.41 O ATOM 778 CB MET B 644 -4.944 19.186 -3.625 1.00 71.31 C ATOM 779 CG MET B 644 -5.639 19.988 -4.714 1.00 3.31 C ATOM 780 SD MET B 644 -4.542 20.394 -6.086 1.00 35.33 S ATOM 781 CE MET B 644 -4.030 22.049 -5.631 1.00 21.04 C ATOM 0 H MET B 644 -6.564 20.179 -2.054 1.00 25.13 H new ATOM 0 HA MET B 644 -6.524 17.740 -3.459 1.00 71.12 H new ATOM 0 HB2 MET B 644 -4.411 19.871 -2.965 1.00 71.31 H new ATOM 0 HB3 MET B 644 -4.197 18.538 -4.083 1.00 71.31 H new ATOM 0 HG2 MET B 644 -6.490 19.421 -5.090 1.00 3.31 H new ATOM 0 HG3 MET B 644 -6.034 20.909 -4.285 1.00 3.31 H new ATOM 0 HE1 MET B 644 -3.346 22.438 -6.385 1.00 21.04 H new ATOM 0 HE2 MET B 644 -4.905 22.696 -5.566 1.00 21.04 H new ATOM 0 HE3 MET B 644 -3.527 22.021 -4.664 1.00 21.04 H new ATOM 791 N ALA B 645 -4.490 17.929 -0.856 1.00 22.01 N ATOM 792 CA ALA B 645 -3.700 17.129 0.071 1.00 73.12 C ATOM 793 C ALA B 645 -4.542 16.023 0.697 1.00 72.13 C ATOM 794 O ALA B 645 -4.085 14.887 0.841 1.00 13.03 O ATOM 795 CB ALA B 645 -3.100 18.014 1.153 1.00 34.44 C ATOM 0 H ALA B 645 -4.526 18.923 -0.631 1.00 22.01 H new ATOM 0 HA ALA B 645 -2.891 16.661 -0.490 1.00 73.12 H new ATOM 0 HB1 ALA B 645 -2.512 17.403 1.838 1.00 34.44 H new ATOM 0 HB2 ALA B 645 -2.457 18.765 0.694 1.00 34.44 H new ATOM 0 HB3 ALA B 645 -3.900 18.509 1.703 1.00 34.44 H new ATOM 801 N LEU B 646 -5.772 16.360 1.067 1.00 53.34 N ATOM 802 CA LEU B 646 -6.678 15.394 1.679 1.00 14.21 C ATOM 803 C LEU B 646 -6.960 14.234 0.730 1.00 75.23 C ATOM 804 O LEU B 646 -6.959 13.071 1.135 1.00 42.22 O ATOM 805 CB LEU B 646 -7.990 16.075 2.074 1.00 41.11 C ATOM 806 CG LEU B 646 -8.012 16.745 3.448 1.00 21.13 C ATOM 807 CD1 LEU B 646 -8.984 17.915 3.456 1.00 53.33 C ATOM 808 CD2 LEU B 646 -8.378 15.737 4.527 1.00 11.13 C ATOM 0 H LEU B 646 -6.165 17.294 0.954 1.00 53.34 H new ATOM 0 HA LEU B 646 -6.197 14.998 2.574 1.00 14.21 H new ATOM 0 HB2 LEU B 646 -8.226 16.827 1.321 1.00 41.11 H new ATOM 0 HB3 LEU B 646 -8.786 15.331 2.042 1.00 41.11 H new ATOM 0 HG LEU B 646 -7.014 17.128 3.661 1.00 21.13 H new ATOM 0 HD11 LEU B 646 -8.986 18.379 4.442 1.00 53.33 H new ATOM 0 HD12 LEU B 646 -8.677 18.648 2.710 1.00 53.33 H new ATOM 0 HD13 LEU B 646 -9.986 17.557 3.221 1.00 53.33 H new ATOM 0 HD21 LEU B 646 -8.389 16.232 5.498 1.00 11.13 H new ATOM 0 HD22 LEU B 646 -9.365 15.324 4.319 1.00 11.13 H new ATOM 0 HD23 LEU B 646 -7.643 14.932 4.538 1.00 11.13 H new ATOM 820 N THR B 647 -7.197 14.557 -0.537 1.00 1.41 N ATOM 821 CA THR B 647 -7.479 13.543 -1.545 1.00 63.21 C ATOM 822 C THR B 647 -6.315 12.568 -1.684 1.00 62.21 C ATOM 823 O THR B 647 -6.512 11.355 -1.752 1.00 24.23 O ATOM 824 CB THR B 647 -7.768 14.179 -2.917 1.00 64.31 C ATOM 825 OG1 THR B 647 -8.859 15.100 -2.810 1.00 21.55 O ATOM 826 CG2 THR B 647 -8.098 13.112 -3.950 1.00 74.44 C ATOM 0 H THR B 647 -7.199 15.514 -0.890 1.00 1.41 H new ATOM 0 HA THR B 647 -8.365 13.003 -1.210 1.00 63.21 H new ATOM 0 HB THR B 647 -6.874 14.711 -3.241 1.00 64.31 H new ATOM 0 HG1 THR B 647 -8.582 15.875 -2.278 1.00 21.55 H new ATOM 0 HG21 THR B 647 -8.298 13.586 -4.911 1.00 74.44 H new ATOM 0 HG22 THR B 647 -7.254 12.430 -4.051 1.00 74.44 H new ATOM 0 HG23 THR B 647 -8.978 12.555 -3.629 1.00 74.44 H new ATOM 834 N VAL B 648 -5.100 13.106 -1.726 1.00 51.10 N ATOM 835 CA VAL B 648 -3.904 12.284 -1.854 1.00 63.55 C ATOM 836 C VAL B 648 -3.782 11.304 -0.692 1.00 65.55 C ATOM 837 O VAL B 648 -3.595 10.104 -0.897 1.00 52.12 O ATOM 838 CB VAL B 648 -2.631 13.150 -1.917 1.00 51.52 C ATOM 839 CG1 VAL B 648 -1.389 12.272 -1.943 1.00 30.04 C ATOM 840 CG2 VAL B 648 -2.671 14.067 -3.129 1.00 45.11 C ATOM 0 H VAL B 648 -4.919 14.108 -1.673 1.00 51.10 H new ATOM 0 HA VAL B 648 -4.002 11.727 -2.786 1.00 63.55 H new ATOM 0 HB VAL B 648 -2.589 13.770 -1.022 1.00 51.52 H new ATOM 0 HG11 VAL B 648 -0.500 12.901 -1.988 1.00 30.04 H new ATOM 0 HG12 VAL B 648 -1.356 11.661 -1.041 1.00 30.04 H new ATOM 0 HG13 VAL B 648 -1.420 11.624 -2.819 1.00 30.04 H new ATOM 0 HG21 VAL B 648 -1.764 14.671 -3.158 1.00 45.11 H new ATOM 0 HG22 VAL B 648 -2.737 13.467 -4.037 1.00 45.11 H new ATOM 0 HG23 VAL B 648 -3.541 14.721 -3.062 1.00 45.11 H new ATOM 850 N ILE B 649 -3.890 11.823 0.525 1.00 23.04 N ATOM 851 CA ILE B 649 -3.794 10.994 1.720 1.00 52.02 C ATOM 852 C ILE B 649 -4.850 9.894 1.712 1.00 41.12 C ATOM 853 O ILE B 649 -4.540 8.721 1.918 1.00 41.22 O ATOM 854 CB ILE B 649 -3.952 11.833 3.002 1.00 44.24 C ATOM 855 CG1 ILE B 649 -2.847 12.887 3.087 1.00 20.21 C ATOM 856 CG2 ILE B 649 -3.929 10.934 4.229 1.00 51.22 C ATOM 857 CD1 ILE B 649 -2.967 13.793 4.293 1.00 61.12 C ATOM 0 H ILE B 649 -4.044 12.814 0.710 1.00 23.04 H new ATOM 0 HA ILE B 649 -2.802 10.542 1.712 1.00 52.02 H new ATOM 0 HB ILE B 649 -4.914 12.344 2.968 1.00 44.24 H new ATOM 0 HG12 ILE B 649 -1.879 12.386 3.114 1.00 20.21 H new ATOM 0 HG13 ILE B 649 -2.866 13.495 2.183 1.00 20.21 H new ATOM 0 HG21 ILE B 649 -4.042 11.541 5.127 1.00 51.22 H new ATOM 0 HG22 ILE B 649 -4.748 10.217 4.170 1.00 51.22 H new ATOM 0 HG23 ILE B 649 -2.981 10.398 4.270 1.00 51.22 H new ATOM 0 HD11 ILE B 649 -2.150 14.515 4.288 1.00 61.12 H new ATOM 0 HD12 ILE B 649 -3.919 14.322 4.257 1.00 61.12 H new ATOM 0 HD13 ILE B 649 -2.918 13.195 5.203 1.00 61.12 H new ATOM 869 N ALA B 650 -6.097 10.281 1.471 1.00 1.33 N ATOM 870 CA ALA B 650 -7.199 9.328 1.432 1.00 11.21 C ATOM 871 C ALA B 650 -6.987 8.288 0.337 1.00 23.21 C ATOM 872 O ALA B 650 -7.232 7.100 0.539 1.00 1.43 O ATOM 873 CB ALA B 650 -8.519 10.054 1.224 1.00 24.14 C ATOM 0 H ALA B 650 -6.370 11.249 1.300 1.00 1.33 H new ATOM 0 HA ALA B 650 -7.230 8.808 2.390 1.00 11.21 H new ATOM 0 HB1 ALA B 650 -9.333 9.329 1.197 1.00 24.14 H new ATOM 0 HB2 ALA B 650 -8.683 10.753 2.044 1.00 24.14 H new ATOM 0 HB3 ALA B 650 -8.489 10.601 0.282 1.00 24.14 H new ATOM 879 N GLY B 651 -6.530 8.744 -0.826 1.00 33.11 N ATOM 880 CA GLY B 651 -6.293 7.841 -1.936 1.00 5.42 C ATOM 881 C GLY B 651 -5.349 6.712 -1.574 1.00 20.32 C ATOM 882 O GLY B 651 -5.658 5.540 -1.792 1.00 71.12 O ATOM 0 H GLY B 651 -6.320 9.723 -1.018 1.00 33.11 H new ATOM 0 HA2 GLY B 651 -7.243 7.423 -2.270 1.00 5.42 H new ATOM 0 HA3 GLY B 651 -5.879 8.402 -2.774 1.00 5.42 H new ATOM 886 N LEU B 652 -4.193 7.065 -1.022 1.00 41.31 N ATOM 887 CA LEU B 652 -3.198 6.072 -0.630 1.00 4.43 C ATOM 888 C LEU B 652 -3.773 5.102 0.397 1.00 70.12 C ATOM 889 O LEU B 652 -3.673 3.885 0.240 1.00 44.31 O ATOM 890 CB LEU B 652 -1.959 6.763 -0.058 1.00 12.21 C ATOM 891 CG LEU B 652 -1.222 7.712 -1.005 1.00 10.44 C ATOM 892 CD1 LEU B 652 -0.126 8.460 -0.263 1.00 72.30 C ATOM 893 CD2 LEU B 652 -0.645 6.946 -2.185 1.00 52.34 C ATOM 0 H LEU B 652 -3.922 8.030 -0.836 1.00 41.31 H new ATOM 0 HA LEU B 652 -2.914 5.506 -1.518 1.00 4.43 H new ATOM 0 HB2 LEU B 652 -2.257 7.324 0.827 1.00 12.21 H new ATOM 0 HB3 LEU B 652 -1.259 5.995 0.272 1.00 12.21 H new ATOM 0 HG LEU B 652 -1.936 8.442 -1.387 1.00 10.44 H new ATOM 0 HD11 LEU B 652 0.388 9.130 -0.952 1.00 72.30 H new ATOM 0 HD12 LEU B 652 -0.566 9.041 0.548 1.00 72.30 H new ATOM 0 HD13 LEU B 652 0.588 7.746 0.148 1.00 72.30 H new ATOM 0 HD21 LEU B 652 -0.124 7.637 -2.848 1.00 52.34 H new ATOM 0 HD22 LEU B 652 0.055 6.193 -1.823 1.00 52.34 H new ATOM 0 HD23 LEU B 652 -1.452 6.458 -2.731 1.00 52.34 H new ATOM 905 N VAL B 653 -4.376 5.648 1.448 1.00 21.31 N ATOM 906 CA VAL B 653 -4.970 4.831 2.500 1.00 72.35 C ATOM 907 C VAL B 653 -5.949 3.817 1.920 1.00 42.14 C ATOM 908 O VAL B 653 -5.859 2.621 2.197 1.00 74.54 O ATOM 909 CB VAL B 653 -5.701 5.699 3.540 1.00 11.44 C ATOM 910 CG1 VAL B 653 -6.533 4.830 4.470 1.00 53.21 C ATOM 911 CG2 VAL B 653 -4.706 6.538 4.327 1.00 34.12 C ATOM 0 H VAL B 653 -4.466 6.653 1.594 1.00 21.31 H new ATOM 0 HA VAL B 653 -4.153 4.303 2.991 1.00 72.35 H new ATOM 0 HB VAL B 653 -6.375 6.375 3.015 1.00 11.44 H new ATOM 0 HG11 VAL B 653 -7.043 5.461 5.198 1.00 53.21 H new ATOM 0 HG12 VAL B 653 -7.271 4.278 3.889 1.00 53.21 H new ATOM 0 HG13 VAL B 653 -5.882 4.127 4.991 1.00 53.21 H new ATOM 0 HG21 VAL B 653 -5.240 7.145 5.058 1.00 34.12 H new ATOM 0 HG22 VAL B 653 -4.005 5.882 4.843 1.00 34.12 H new ATOM 0 HG23 VAL B 653 -4.159 7.189 3.645 1.00 34.12 H new ATOM 921 N VAL B 654 -6.887 4.303 1.113 1.00 63.31 N ATOM 922 CA VAL B 654 -7.884 3.439 0.493 1.00 64.33 C ATOM 923 C VAL B 654 -7.223 2.316 -0.298 1.00 75.44 C ATOM 924 O VAL B 654 -7.722 1.190 -0.332 1.00 64.33 O ATOM 925 CB VAL B 654 -8.810 4.235 -0.446 1.00 1.53 C ATOM 926 CG1 VAL B 654 -9.813 3.311 -1.118 1.00 41.24 C ATOM 927 CG2 VAL B 654 -9.522 5.340 0.319 1.00 15.51 C ATOM 0 H VAL B 654 -6.977 5.290 0.874 1.00 63.31 H new ATOM 0 HA VAL B 654 -8.477 3.011 1.301 1.00 64.33 H new ATOM 0 HB VAL B 654 -8.200 4.696 -1.223 1.00 1.53 H new ATOM 0 HG11 VAL B 654 -10.458 3.892 -1.777 1.00 41.24 H new ATOM 0 HG12 VAL B 654 -9.281 2.559 -1.701 1.00 41.24 H new ATOM 0 HG13 VAL B 654 -10.420 2.819 -0.358 1.00 41.24 H new ATOM 0 HG21 VAL B 654 -10.172 5.892 -0.360 1.00 15.51 H new ATOM 0 HG22 VAL B 654 -10.120 4.902 1.118 1.00 15.51 H new ATOM 0 HG23 VAL B 654 -8.785 6.019 0.748 1.00 15.51 H new ATOM 937 N ILE B 655 -6.096 2.628 -0.931 1.00 12.21 N ATOM 938 CA ILE B 655 -5.366 1.644 -1.719 1.00 40.04 C ATOM 939 C ILE B 655 -4.776 0.556 -0.829 1.00 75.15 C ATOM 940 O ILE B 655 -4.988 -0.635 -1.062 1.00 53.51 O ATOM 941 CB ILE B 655 -4.232 2.301 -2.527 1.00 65.14 C ATOM 942 CG1 ILE B 655 -4.809 3.261 -3.570 1.00 44.22 C ATOM 943 CG2 ILE B 655 -3.373 1.237 -3.197 1.00 4.44 C ATOM 944 CD1 ILE B 655 -3.857 4.369 -3.964 1.00 41.14 C ATOM 0 H ILE B 655 -5.670 3.554 -0.913 1.00 12.21 H new ATOM 0 HA ILE B 655 -6.082 1.197 -2.409 1.00 40.04 H new ATOM 0 HB ILE B 655 -3.603 2.871 -1.844 1.00 65.14 H new ATOM 0 HG12 ILE B 655 -5.083 2.695 -4.460 1.00 44.22 H new ATOM 0 HG13 ILE B 655 -5.725 3.703 -3.178 1.00 44.22 H new ATOM 0 HG21 ILE B 655 -2.576 1.717 -3.764 1.00 4.44 H new ATOM 0 HG22 ILE B 655 -2.937 0.589 -2.436 1.00 4.44 H new ATOM 0 HG23 ILE B 655 -3.990 0.642 -3.870 1.00 4.44 H new ATOM 0 HD11 ILE B 655 -4.332 5.010 -4.706 1.00 41.14 H new ATOM 0 HD12 ILE B 655 -3.602 4.959 -3.084 1.00 41.14 H new ATOM 0 HD13 ILE B 655 -2.950 3.936 -4.386 1.00 41.14 H new ATOM 956 N PHE B 656 -4.033 0.971 0.192 1.00 3.32 N ATOM 957 CA PHE B 656 -3.413 0.031 1.118 1.00 35.13 C ATOM 958 C PHE B 656 -4.465 -0.845 1.791 1.00 41.00 C ATOM 959 O PHE B 656 -4.259 -2.043 1.987 1.00 34.35 O ATOM 960 CB PHE B 656 -2.606 0.785 2.178 1.00 12.42 C ATOM 961 CG PHE B 656 -2.188 -0.075 3.336 1.00 14.51 C ATOM 962 CD1 PHE B 656 -1.754 -1.375 3.130 1.00 13.01 C ATOM 963 CD2 PHE B 656 -2.227 0.416 4.632 1.00 64.13 C ATOM 964 CE1 PHE B 656 -1.369 -2.169 4.194 1.00 60.22 C ATOM 965 CE2 PHE B 656 -1.844 -0.373 5.699 1.00 74.42 C ATOM 966 CZ PHE B 656 -1.412 -1.667 5.480 1.00 33.33 C ATOM 0 H PHE B 656 -3.846 1.952 0.399 1.00 3.32 H new ATOM 0 HA PHE B 656 -2.742 -0.612 0.549 1.00 35.13 H new ATOM 0 HB2 PHE B 656 -1.717 1.210 1.712 1.00 12.42 H new ATOM 0 HB3 PHE B 656 -3.201 1.619 2.551 1.00 12.42 H new ATOM 0 HD1 PHE B 656 -1.716 -1.772 2.126 1.00 13.01 H new ATOM 0 HD2 PHE B 656 -2.561 1.428 4.809 1.00 64.13 H new ATOM 0 HE1 PHE B 656 -1.035 -3.181 4.020 1.00 60.22 H new ATOM 0 HE2 PHE B 656 -1.882 0.021 6.704 1.00 74.42 H new ATOM 0 HZ PHE B 656 -1.109 -2.285 6.312 1.00 33.33 H new ATOM 976 N MET B 657 -5.594 -0.239 2.143 1.00 32.12 N ATOM 977 CA MET B 657 -6.680 -0.963 2.794 1.00 65.11 C ATOM 978 C MET B 657 -7.385 -1.887 1.805 1.00 14.51 C ATOM 979 O MET B 657 -7.506 -3.088 2.043 1.00 51.44 O ATOM 980 CB MET B 657 -7.685 0.018 3.400 1.00 52.42 C ATOM 981 CG MET B 657 -7.123 0.826 4.558 1.00 22.12 C ATOM 982 SD MET B 657 -8.399 1.370 5.710 1.00 62.30 S ATOM 983 CE MET B 657 -9.390 2.418 4.647 1.00 53.24 C ATOM 0 H MET B 657 -5.781 0.752 1.988 1.00 32.12 H new ATOM 0 HA MET B 657 -6.252 -1.571 3.591 1.00 65.11 H new ATOM 0 HB2 MET B 657 -8.027 0.702 2.623 1.00 52.42 H new ATOM 0 HB3 MET B 657 -8.558 -0.536 3.744 1.00 52.42 H new ATOM 0 HG2 MET B 657 -6.389 0.224 5.093 1.00 22.12 H new ATOM 0 HG3 MET B 657 -6.597 1.697 4.167 1.00 22.12 H new ATOM 0 HE1 MET B 657 -9.569 3.373 5.142 1.00 53.24 H new ATOM 0 HE2 MET B 657 -8.861 2.589 3.709 1.00 53.24 H new ATOM 0 HE3 MET B 657 -10.344 1.931 4.443 1.00 53.24 H new ATOM 993 N MET B 658 -7.849 -1.318 0.699 1.00 3.11 N ATOM 994 CA MET B 658 -8.542 -2.092 -0.325 1.00 71.11 C ATOM 995 C MET B 658 -7.661 -3.227 -0.838 1.00 23.23 C ATOM 996 O MET B 658 -8.071 -4.388 -0.847 1.00 54.10 O ATOM 997 CB MET B 658 -8.955 -1.186 -1.487 1.00 51.12 C ATOM 998 CG MET B 658 -10.174 -0.329 -1.186 1.00 45.31 C ATOM 999 SD MET B 658 -10.944 0.333 -2.677 1.00 75.02 S ATOM 1000 CE MET B 658 -9.500 0.861 -3.597 1.00 35.41 C ATOM 0 H MET B 658 -7.758 -0.324 0.488 1.00 3.11 H new ATOM 0 HA MET B 658 -9.436 -2.525 0.125 1.00 71.11 H new ATOM 0 HB2 MET B 658 -8.119 -0.536 -1.745 1.00 51.12 H new ATOM 0 HB3 MET B 658 -9.161 -1.802 -2.362 1.00 51.12 H new ATOM 0 HG2 MET B 658 -10.905 -0.924 -0.638 1.00 45.31 H new ATOM 0 HG3 MET B 658 -9.882 0.496 -0.536 1.00 45.31 H new ATOM 0 HE1 MET B 658 -9.751 1.735 -4.197 1.00 35.41 H new ATOM 0 HE2 MET B 658 -8.699 1.115 -2.903 1.00 35.41 H new ATOM 0 HE3 MET B 658 -9.170 0.054 -4.251 1.00 35.41 H new ATOM 1010 N LEU B 659 -6.450 -2.883 -1.265 1.00 4.45 N ATOM 1011 CA LEU B 659 -5.511 -3.873 -1.779 1.00 45.34 C ATOM 1012 C LEU B 659 -5.296 -4.996 -0.770 1.00 53.42 C ATOM 1013 O LEU B 659 -5.382 -6.176 -1.109 1.00 2.14 O ATOM 1014 CB LEU B 659 -4.174 -3.211 -2.115 1.00 45.33 C ATOM 1015 CG LEU B 659 -4.164 -2.311 -3.352 1.00 72.23 C ATOM 1016 CD1 LEU B 659 -2.748 -1.846 -3.661 1.00 1.34 C ATOM 1017 CD2 LEU B 659 -4.760 -3.040 -4.547 1.00 10.34 C ATOM 0 H LEU B 659 -6.096 -1.926 -1.265 1.00 4.45 H new ATOM 0 HA LEU B 659 -5.935 -4.302 -2.687 1.00 45.34 H new ATOM 0 HB2 LEU B 659 -3.859 -2.618 -1.256 1.00 45.33 H new ATOM 0 HB3 LEU B 659 -3.428 -3.994 -2.253 1.00 45.33 H new ATOM 0 HG LEU B 659 -4.777 -1.434 -3.145 1.00 72.23 H new ATOM 0 HD11 LEU B 659 -2.759 -1.207 -4.544 1.00 1.34 H new ATOM 0 HD12 LEU B 659 -2.356 -1.286 -2.812 1.00 1.34 H new ATOM 0 HD13 LEU B 659 -2.113 -2.712 -3.848 1.00 1.34 H new ATOM 0 HD21 LEU B 659 -4.745 -2.385 -5.418 1.00 10.34 H new ATOM 0 HD22 LEU B 659 -4.174 -3.935 -4.756 1.00 10.34 H new ATOM 0 HD23 LEU B 659 -5.789 -3.323 -4.324 1.00 10.34 H new ATOM 1029 N GLY B 660 -5.018 -4.620 0.475 1.00 40.51 N ATOM 1030 CA GLY B 660 -4.797 -5.607 1.516 1.00 51.13 C ATOM 1031 C GLY B 660 -6.008 -6.491 1.743 1.00 72.22 C ATOM 1032 O GLY B 660 -5.901 -7.717 1.727 1.00 13.12 O ATOM 0 H GLY B 660 -4.942 -3.650 0.781 1.00 40.51 H new ATOM 0 HA2 GLY B 660 -3.943 -6.228 1.248 1.00 51.13 H new ATOM 0 HA3 GLY B 660 -4.542 -5.099 2.446 1.00 51.13 H new ATOM 1036 N GLY B 661 -7.162 -5.868 1.957 1.00 51.32 N ATOM 1037 CA GLY B 661 -8.380 -6.622 2.188 1.00 44.43 C ATOM 1038 C GLY B 661 -8.818 -7.404 0.966 1.00 43.13 C ATOM 1039 O GLY B 661 -9.414 -8.476 1.084 1.00 0.52 O ATOM 0 H GLY B 661 -7.275 -4.854 1.975 1.00 51.32 H new ATOM 0 HA2 GLY B 661 -8.226 -7.310 3.020 1.00 44.43 H new ATOM 0 HA3 GLY B 661 -9.176 -5.939 2.483 1.00 44.43 H new ATOM 1043 N THR B 662 -8.523 -6.869 -0.215 1.00 31.20 N ATOM 1044 CA THR B 662 -8.892 -7.523 -1.465 1.00 13.04 C ATOM 1045 C THR B 662 -8.003 -8.731 -1.736 1.00 3.53 C ATOM 1046 O THR B 662 -8.494 -9.828 -2.003 1.00 11.55 O ATOM 1047 CB THR B 662 -8.797 -6.552 -2.656 1.00 71.21 C ATOM 1048 OG1 THR B 662 -9.782 -5.520 -2.528 1.00 54.32 O ATOM 1049 CG2 THR B 662 -8.996 -7.289 -3.972 1.00 25.24 C ATOM 0 H THR B 662 -8.029 -5.984 -0.332 1.00 31.20 H new ATOM 0 HA THR B 662 -9.925 -7.853 -1.357 1.00 13.04 H new ATOM 0 HB THR B 662 -7.802 -6.106 -2.654 1.00 71.21 H new ATOM 0 HG1 THR B 662 -9.461 -4.837 -1.904 1.00 54.32 H new ATOM 0 HG21 THR B 662 -8.925 -6.583 -4.799 1.00 25.24 H new ATOM 0 HG22 THR B 662 -8.227 -8.054 -4.081 1.00 25.24 H new ATOM 0 HG23 THR B 662 -9.979 -7.759 -3.980 1.00 25.24 H new ATOM 1057 N PHE B 663 -6.692 -8.523 -1.666 1.00 43.41 N ATOM 1058 CA PHE B 663 -5.735 -9.597 -1.905 1.00 42.22 C ATOM 1059 C PHE B 663 -5.986 -10.770 -0.961 1.00 62.51 C ATOM 1060 O PHE B 663 -6.173 -11.906 -1.400 1.00 31.14 O ATOM 1061 CB PHE B 663 -4.305 -9.082 -1.729 1.00 53.41 C ATOM 1062 CG PHE B 663 -3.317 -9.724 -2.660 1.00 33.22 C ATOM 1063 CD1 PHE B 663 -3.204 -11.104 -2.727 1.00 25.22 C ATOM 1064 CD2 PHE B 663 -2.502 -8.948 -3.468 1.00 61.04 C ATOM 1065 CE1 PHE B 663 -2.295 -11.696 -3.584 1.00 53.35 C ATOM 1066 CE2 PHE B 663 -1.592 -9.536 -4.326 1.00 72.44 C ATOM 1067 CZ PHE B 663 -1.489 -10.912 -4.385 1.00 20.00 C ATOM 0 H PHE B 663 -6.269 -7.621 -1.446 1.00 43.41 H new ATOM 0 HA PHE B 663 -5.865 -9.945 -2.930 1.00 42.22 H new ATOM 0 HB2 PHE B 663 -4.294 -8.004 -1.888 1.00 53.41 H new ATOM 0 HB3 PHE B 663 -3.989 -9.256 -0.700 1.00 53.41 H new ATOM 0 HD1 PHE B 663 -3.832 -11.723 -2.104 1.00 25.22 H new ATOM 0 HD2 PHE B 663 -2.579 -7.872 -3.427 1.00 61.04 H new ATOM 0 HE1 PHE B 663 -2.215 -12.772 -3.627 1.00 53.35 H new ATOM 0 HE2 PHE B 663 -0.962 -8.920 -4.950 1.00 72.44 H new ATOM 0 HZ PHE B 663 -0.780 -11.374 -5.056 1.00 20.00 H new ATOM 1077 N LEU B 664 -5.986 -10.487 0.337 1.00 23.34 N ATOM 1078 CA LEU B 664 -6.213 -11.517 1.344 1.00 53.13 C ATOM 1079 C LEU B 664 -7.552 -12.213 1.120 1.00 24.41 C ATOM 1080 O LEU B 664 -7.639 -13.440 1.158 1.00 2.22 O ATOM 1081 CB LEU B 664 -6.171 -10.906 2.745 1.00 3.22 C ATOM 1082 CG LEU B 664 -4.831 -10.311 3.179 1.00 64.42 C ATOM 1083 CD1 LEU B 664 -4.822 -10.049 4.677 1.00 44.53 C ATOM 1084 CD2 LEU B 664 -3.686 -11.236 2.790 1.00 3.33 C ATOM 0 H LEU B 664 -5.831 -9.553 0.717 1.00 23.34 H new ATOM 0 HA LEU B 664 -5.420 -12.259 1.254 1.00 53.13 H new ATOM 0 HB2 LEU B 664 -6.928 -10.124 2.801 1.00 3.22 H new ATOM 0 HB3 LEU B 664 -6.454 -11.675 3.464 1.00 3.22 H new ATOM 0 HG LEU B 664 -4.694 -9.360 2.665 1.00 64.42 H new ATOM 0 HD11 LEU B 664 -3.860 -9.626 4.967 1.00 44.53 H new ATOM 0 HD12 LEU B 664 -5.618 -9.348 4.928 1.00 44.53 H new ATOM 0 HD13 LEU B 664 -4.982 -10.986 5.211 1.00 44.53 H new ATOM 0 HD21 LEU B 664 -2.740 -10.797 3.106 1.00 3.33 H new ATOM 0 HD22 LEU B 664 -3.818 -12.203 3.276 1.00 3.33 H new ATOM 0 HD23 LEU B 664 -3.679 -11.372 1.708 1.00 3.33 H new ATOM 1096 N TYR B 665 -8.592 -11.421 0.883 1.00 33.24 N ATOM 1097 CA TYR B 665 -9.927 -11.960 0.652 1.00 34.13 C ATOM 1098 C TYR B 665 -9.941 -12.872 -0.571 1.00 4.50 C ATOM 1099 O TYR B 665 -10.442 -13.995 -0.515 1.00 44.43 O ATOM 1100 CB TYR B 665 -10.933 -10.823 0.468 1.00 43.14 C ATOM 1101 CG TYR B 665 -12.232 -11.264 -0.168 1.00 4.42 C ATOM 1102 CD1 TYR B 665 -12.389 -11.260 -1.549 1.00 4.32 C ATOM 1103 CD2 TYR B 665 -13.304 -11.682 0.611 1.00 71.14 C ATOM 1104 CE1 TYR B 665 -13.575 -11.660 -2.135 1.00 1.53 C ATOM 1105 CE2 TYR B 665 -14.492 -12.086 0.034 1.00 2.42 C ATOM 1106 CZ TYR B 665 -14.623 -12.073 -1.339 1.00 12.42 C ATOM 1107 OH TYR B 665 -15.806 -12.473 -1.917 1.00 11.04 O ATOM 0 H TYR B 665 -8.536 -10.403 0.846 1.00 33.24 H new ATOM 0 HA TYR B 665 -10.211 -12.549 1.524 1.00 34.13 H new ATOM 0 HB2 TYR B 665 -11.146 -10.377 1.439 1.00 43.14 H new ATOM 0 HB3 TYR B 665 -10.482 -10.045 -0.148 1.00 43.14 H new ATOM 0 HD1 TYR B 665 -11.570 -10.939 -2.175 1.00 4.32 H new ATOM 0 HD2 TYR B 665 -13.207 -11.691 1.687 1.00 71.14 H new ATOM 0 HE1 TYR B 665 -13.681 -11.649 -3.210 1.00 1.53 H new ATOM 0 HE2 TYR B 665 -15.314 -12.410 0.655 1.00 2.42 H new ATOM 0 HH TYR B 665 -16.440 -12.734 -1.217 1.00 11.04 H new ATOM 1117 N TRP B 666 -9.388 -12.381 -1.674 1.00 11.21 N ATOM 1118 CA TRP B 666 -9.337 -13.151 -2.912 1.00 13.50 C ATOM 1119 C TRP B 666 -8.629 -14.484 -2.694 1.00 23.14 C ATOM 1120 O TRP B 666 -9.158 -15.541 -3.036 1.00 63.03 O ATOM 1121 CB TRP B 666 -8.624 -12.353 -4.003 1.00 23.12 C ATOM 1122 CG TRP B 666 -9.225 -12.540 -5.364 1.00 73.42 C ATOM 1123 CD1 TRP B 666 -10.236 -11.812 -5.921 1.00 53.02 C ATOM 1124 CD2 TRP B 666 -8.851 -13.521 -6.338 1.00 74.34 C ATOM 1125 NE1 TRP B 666 -10.515 -12.282 -7.182 1.00 31.32 N ATOM 1126 CE2 TRP B 666 -9.678 -13.330 -7.462 1.00 31.42 C ATOM 1127 CE3 TRP B 666 -7.897 -14.543 -6.370 1.00 22.30 C ATOM 1128 CZ2 TRP B 666 -9.579 -14.121 -8.602 1.00 43.25 C ATOM 1129 CZ3 TRP B 666 -7.800 -15.328 -7.503 1.00 53.01 C ATOM 1130 CH2 TRP B 666 -8.637 -15.114 -8.607 1.00 33.44 C ATOM 0 H TRP B 666 -8.969 -11.453 -1.737 1.00 11.21 H new ATOM 0 HA TRP B 666 -10.360 -13.352 -3.229 1.00 13.50 H new ATOM 0 HB2 TRP B 666 -8.650 -11.294 -3.745 1.00 23.12 H new ATOM 0 HB3 TRP B 666 -7.575 -12.649 -4.033 1.00 23.12 H new ATOM 0 HD1 TRP B 666 -10.743 -10.988 -5.441 1.00 53.02 H new ATOM 0 HE1 TRP B 666 -11.230 -11.911 -7.808 1.00 31.32 H new ATOM 0 HE3 TRP B 666 -7.248 -14.716 -5.524 1.00 22.30 H new ATOM 0 HZ2 TRP B 666 -10.223 -13.957 -9.453 1.00 43.25 H new ATOM 0 HZ3 TRP B 666 -7.067 -16.120 -7.539 1.00 53.01 H new ATOM 0 HH2 TRP B 666 -8.537 -15.745 -9.478 1.00 33.44 H new ATOM 1141 N ARG B 667 -7.430 -14.426 -2.123 1.00 5.05 N ATOM 1142 CA ARG B 667 -6.649 -15.629 -1.863 1.00 15.52 C ATOM 1143 C ARG B 667 -7.479 -16.660 -1.103 1.00 54.02 C ATOM 1144 O ARG B 667 -7.596 -17.810 -1.524 1.00 64.34 O ATOM 1145 CB ARG B 667 -5.391 -15.283 -1.064 1.00 1.33 C ATOM 1146 CG ARG B 667 -4.187 -14.963 -1.934 1.00 30.42 C ATOM 1147 CD ARG B 667 -2.953 -14.676 -1.093 1.00 42.14 C ATOM 1148 NE ARG B 667 -2.576 -15.820 -0.266 1.00 63.13 N ATOM 1149 CZ ARG B 667 -1.360 -15.992 0.240 1.00 22.23 C ATOM 1150 NH1 ARG B 667 -0.408 -15.099 0.005 1.00 40.41 N ATOM 1151 NH2 ARG B 667 -1.094 -17.058 0.982 1.00 54.54 N ATOM 0 H ARG B 667 -6.979 -13.559 -1.832 1.00 5.05 H new ATOM 0 HA ARG B 667 -6.356 -16.057 -2.822 1.00 15.52 H new ATOM 0 HB2 ARG B 667 -5.602 -14.428 -0.422 1.00 1.33 H new ATOM 0 HB3 ARG B 667 -5.144 -16.120 -0.410 1.00 1.33 H new ATOM 0 HG2 ARG B 667 -3.987 -15.801 -2.602 1.00 30.42 H new ATOM 0 HG3 ARG B 667 -4.409 -14.100 -2.562 1.00 30.42 H new ATOM 0 HD2 ARG B 667 -2.122 -14.412 -1.747 1.00 42.14 H new ATOM 0 HD3 ARG B 667 -3.142 -13.813 -0.454 1.00 42.14 H new ATOM 0 HE ARG B 667 -3.285 -16.525 -0.066 1.00 63.13 H new ATOM 0 HH11 ARG B 667 -0.609 -14.278 -0.566 1.00 40.41 H new ATOM 0 HH12 ARG B 667 0.525 -15.234 0.395 1.00 40.41 H new ATOM 0 HH21 ARG B 667 -1.823 -17.747 1.165 1.00 54.54 H new ATOM 0 HH22 ARG B 667 -0.160 -17.189 1.370 1.00 54.54 H new ATOM 1165 N GLY B 668 -8.052 -16.241 0.021 1.00 11.42 N ATOM 1166 CA GLY B 668 -8.863 -17.140 0.822 1.00 64.42 C ATOM 1167 C GLY B 668 -10.094 -17.624 0.083 1.00 23.22 C ATOM 1168 O GLY B 668 -10.469 -18.792 0.186 1.00 62.41 O ATOM 0 H GLY B 668 -7.969 -15.294 0.392 1.00 11.42 H new ATOM 0 HA2 GLY B 668 -8.261 -17.998 1.121 1.00 64.42 H new ATOM 0 HA3 GLY B 668 -9.169 -16.631 1.736 1.00 64.42 H new