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 180:sc= 0 (180deg=0) USER MOD Single : A 658 MET CE :methyl -150:sc= -1.48 (180deg=-3.16!) 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 35:sc= 0.052 USER MOD Single : B 641 HIS : no HD1:sc= -0.171 K(o=-0.17,f=-1.4) USER MOD Single : B 643 THR OG1 : rot 88:sc= 0.355 USER MOD Single : B 644 MET CE :methyl -114:sc= -0.214 (180deg=-1.84!) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.462 USER MOD Single : B 657 MET CE :methyl -120:sc= -0.205 (180deg=-3.34!) USER MOD Single : B 658 MET CE :methyl -147:sc= -1.46 (180deg=-3.07!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.15 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 4.934 4.518 0.832 1.00 63.01 N ATOM 261 CA VAL A 654 5.936 3.464 0.940 1.00 64.43 C ATOM 262 C VAL A 654 5.281 2.102 1.145 1.00 34.52 C ATOM 263 O VAL A 654 5.791 1.081 0.684 1.00 72.31 O ATOM 264 CB VAL A 654 6.913 3.733 2.100 1.00 2.24 C ATOM 265 CG1 VAL A 654 7.908 2.591 2.237 1.00 3.01 C ATOM 266 CG2 VAL A 654 7.632 5.057 1.893 1.00 73.42 C ATOM 0 HA VAL A 654 6.492 3.459 0.002 1.00 64.43 H new ATOM 0 HB VAL A 654 6.342 3.797 3.026 1.00 2.24 H new ATOM 0 HG11 VAL A 654 8.590 2.799 3.062 1.00 3.01 H new ATOM 0 HG12 VAL A 654 7.372 1.663 2.435 1.00 3.01 H new ATOM 0 HG13 VAL A 654 8.477 2.491 1.313 1.00 3.01 H new ATOM 0 HG21 VAL A 654 8.318 5.232 2.722 1.00 73.42 H new ATOM 0 HG22 VAL A 654 8.192 5.025 0.958 1.00 73.42 H new ATOM 0 HG23 VAL A 654 6.902 5.865 1.851 1.00 73.42 H new ATOM 276 N ILE A 655 4.150 2.096 1.842 1.00 40.04 N ATOM 277 CA ILE A 655 3.425 0.860 2.109 1.00 62.50 C ATOM 278 C ILE A 655 2.862 0.265 0.822 1.00 43.33 C ATOM 279 O ILE A 655 3.090 -0.906 0.515 1.00 21.22 O ATOM 280 CB ILE A 655 2.271 1.087 3.103 1.00 75.23 C ATOM 281 CG1 ILE A 655 2.824 1.449 4.484 1.00 40.13 C ATOM 282 CG2 ILE A 655 1.392 -0.152 3.186 1.00 11.00 C ATOM 283 CD1 ILE A 655 1.895 2.322 5.297 1.00 43.21 C ATOM 0 H ILE A 655 3.716 2.933 2.232 1.00 40.04 H new ATOM 0 HA ILE A 655 4.140 0.164 2.548 1.00 62.50 H new ATOM 0 HB ILE A 655 1.661 1.917 2.747 1.00 75.23 H new ATOM 0 HG12 ILE A 655 3.025 0.532 5.038 1.00 40.13 H new ATOM 0 HG13 ILE A 655 3.778 1.963 4.361 1.00 40.13 H new ATOM 0 HG21 ILE A 655 0.581 0.024 3.893 1.00 11.00 H new ATOM 0 HG22 ILE A 655 0.976 -0.369 2.202 1.00 11.00 H new ATOM 0 HG23 ILE A 655 1.989 -1.000 3.523 1.00 11.00 H new ATOM 0 HD11 ILE A 655 2.351 2.538 6.263 1.00 43.21 H new ATOM 0 HD12 ILE A 655 1.714 3.255 4.764 1.00 43.21 H new ATOM 0 HD13 ILE A 655 0.949 1.802 5.451 1.00 43.21 H new ATOM 295 N PHE A 656 2.127 1.080 0.072 1.00 55.23 N ATOM 296 CA PHE A 656 1.531 0.634 -1.182 1.00 22.20 C ATOM 297 C PHE A 656 2.605 0.152 -2.154 1.00 74.22 C ATOM 298 O PHE A 656 2.428 -0.851 -2.843 1.00 41.21 O ATOM 299 CB PHE A 656 0.723 1.767 -1.818 1.00 64.04 C ATOM 300 CG PHE A 656 0.330 1.497 -3.243 1.00 72.41 C ATOM 301 CD1 PHE A 656 -0.079 0.233 -3.635 1.00 52.45 C ATOM 302 CD2 PHE A 656 0.372 2.507 -4.190 1.00 32.34 C ATOM 303 CE1 PHE A 656 -0.442 -0.019 -4.944 1.00 44.05 C ATOM 304 CE2 PHE A 656 0.011 2.261 -5.502 1.00 13.41 C ATOM 305 CZ PHE A 656 -0.396 0.996 -5.879 1.00 24.42 C ATOM 0 H PHE A 656 1.930 2.052 0.311 1.00 55.23 H new ATOM 0 HA PHE A 656 0.864 -0.200 -0.962 1.00 22.20 H new ATOM 0 HB2 PHE A 656 -0.177 1.937 -1.227 1.00 64.04 H new ATOM 0 HB3 PHE A 656 1.308 2.686 -1.779 1.00 64.04 H new ATOM 0 HD1 PHE A 656 -0.115 -0.565 -2.908 1.00 52.45 H new ATOM 0 HD2 PHE A 656 0.690 3.498 -3.900 1.00 32.34 H new ATOM 0 HE1 PHE A 656 -0.761 -1.009 -5.236 1.00 44.05 H new ATOM 0 HE2 PHE A 656 0.047 3.057 -6.231 1.00 13.41 H new ATOM 0 HZ PHE A 656 -0.678 0.801 -6.903 1.00 24.42 H new ATOM 315 N MET A 657 3.719 0.876 -2.200 1.00 60.31 N ATOM 316 CA MET A 657 4.822 0.522 -3.086 1.00 72.40 C ATOM 317 C MET A 657 5.531 -0.736 -2.596 1.00 30.32 C ATOM 318 O MET A 657 5.666 -1.712 -3.334 1.00 4.52 O ATOM 319 CB MET A 657 5.819 1.679 -3.182 1.00 0.21 C ATOM 320 CG MET A 657 5.231 2.939 -3.797 1.00 51.32 C ATOM 321 SD MET A 657 6.490 4.023 -4.496 1.00 2.14 S ATOM 322 CE MET A 657 7.287 4.620 -3.007 1.00 62.42 C ATOM 0 H MET A 657 3.881 1.710 -1.635 1.00 60.31 H new ATOM 0 HA MET A 657 4.411 0.323 -4.076 1.00 72.40 H new ATOM 0 HB2 MET A 657 6.191 1.911 -2.184 1.00 0.21 H new ATOM 0 HB3 MET A 657 6.676 1.361 -3.775 1.00 0.21 H new ATOM 0 HG2 MET A 657 4.522 2.661 -4.577 1.00 51.32 H new ATOM 0 HG3 MET A 657 4.671 3.483 -3.036 1.00 51.32 H new ATOM 0 HE1 MET A 657 8.092 5.305 -3.275 1.00 62.42 H new ATOM 0 HE2 MET A 657 6.557 5.142 -2.388 1.00 62.42 H new ATOM 0 HE3 MET A 657 7.698 3.777 -2.451 1.00 62.42 H new ATOM 332 N MET A 658 5.985 -0.706 -1.347 1.00 30.21 N ATOM 333 CA MET A 658 6.680 -1.845 -0.758 1.00 4.14 C ATOM 334 C MET A 658 5.812 -3.098 -0.812 1.00 0.14 C ATOM 335 O MET A 658 6.237 -4.139 -1.313 1.00 73.54 O ATOM 336 CB MET A 658 7.067 -1.541 0.690 1.00 70.41 C ATOM 337 CG MET A 658 8.274 -0.625 0.816 1.00 74.13 C ATOM 338 SD MET A 658 9.058 -0.728 2.436 1.00 51.33 S ATOM 339 CE MET A 658 7.623 -0.712 3.508 1.00 71.24 C ATOM 0 H MET A 658 5.884 0.095 -0.723 1.00 30.21 H new ATOM 0 HA MET A 658 7.585 -2.026 -1.338 1.00 4.14 H new ATOM 0 HB2 MET A 658 6.218 -1.081 1.196 1.00 70.41 H new ATOM 0 HB3 MET A 658 7.277 -2.478 1.206 1.00 70.41 H new ATOM 0 HG2 MET A 658 9.002 -0.883 0.047 1.00 74.13 H new ATOM 0 HG3 MET A 658 7.965 0.404 0.631 1.00 74.13 H new ATOM 0 HE1 MET A 658 7.885 -0.249 4.459 1.00 71.24 H new ATOM 0 HE2 MET A 658 6.822 -0.143 3.036 1.00 71.24 H new ATOM 0 HE3 MET A 658 7.287 -1.734 3.682 1.00 71.24 H new ATOM 349 N LEU A 659 4.594 -2.990 -0.293 1.00 45.44 N ATOM 350 CA LEU A 659 3.665 -4.116 -0.281 1.00 2.12 C ATOM 351 C LEU A 659 3.465 -4.671 -1.688 1.00 3.23 C ATOM 352 O LEU A 659 3.579 -5.875 -1.914 1.00 61.10 O ATOM 353 CB LEU A 659 2.320 -3.687 0.307 1.00 24.22 C ATOM 354 CG LEU A 659 2.298 -3.428 1.813 1.00 32.12 C ATOM 355 CD1 LEU A 659 0.879 -3.157 2.287 1.00 1.24 C ATOM 356 CD2 LEU A 659 2.898 -4.607 2.565 1.00 15.43 C ATOM 0 H LEU A 659 4.226 -2.135 0.125 1.00 45.44 H new ATOM 0 HA LEU A 659 4.092 -4.902 0.342 1.00 2.12 H new ATOM 0 HB2 LEU A 659 1.997 -2.779 -0.202 1.00 24.22 H new ATOM 0 HB3 LEU A 659 1.584 -4.459 0.081 1.00 24.22 H new ATOM 0 HG LEU A 659 2.903 -2.545 2.020 1.00 32.12 H new ATOM 0 HD11 LEU A 659 0.883 -2.975 3.362 1.00 1.24 H new ATOM 0 HD12 LEU A 659 0.484 -2.281 1.772 1.00 1.24 H new ATOM 0 HD13 LEU A 659 0.251 -4.020 2.068 1.00 1.24 H new ATOM 0 HD21 LEU A 659 2.874 -4.406 3.636 1.00 15.43 H new ATOM 0 HD22 LEU A 659 2.320 -5.506 2.352 1.00 15.43 H new ATOM 0 HD23 LEU A 659 3.930 -4.755 2.246 1.00 15.43 H new ATOM 368 N GLY A 660 3.166 -3.783 -2.632 1.00 62.12 N ATOM 369 CA GLY A 660 2.957 -4.203 -4.005 1.00 43.43 C ATOM 370 C GLY A 660 4.184 -4.860 -4.605 1.00 61.32 C ATOM 371 O GLY A 660 4.104 -5.956 -5.157 1.00 54.53 O ATOM 0 H GLY A 660 3.065 -2.781 -2.470 1.00 62.12 H new ATOM 0 HA2 GLY A 660 2.120 -4.900 -4.045 1.00 43.43 H new ATOM 0 HA3 GLY A 660 2.681 -3.338 -4.608 1.00 43.43 H new ATOM 375 N GLY A 661 5.326 -4.186 -4.498 1.00 10.23 N ATOM 376 CA GLY A 661 6.560 -4.725 -5.039 1.00 44.02 C ATOM 377 C GLY A 661 7.007 -5.984 -4.322 1.00 51.20 C ATOM 378 O GLY A 661 7.596 -6.878 -4.929 1.00 43.44 O ATOM 0 H GLY A 661 5.418 -3.276 -4.046 1.00 10.23 H new ATOM 0 HA2 GLY A 661 6.424 -4.943 -6.098 1.00 44.02 H new ATOM 0 HA3 GLY A 661 7.344 -3.972 -4.967 1.00 44.02 H new ATOM 382 N THR A 662 6.729 -6.053 -3.023 1.00 62.52 N ATOM 383 CA THR A 662 7.109 -7.209 -2.222 1.00 13.30 C ATOM 384 C THR A 662 6.223 -8.410 -2.533 1.00 62.23 C ATOM 385 O THR A 662 6.716 -9.491 -2.857 1.00 74.31 O ATOM 386 CB THR A 662 7.024 -6.900 -0.715 1.00 52.13 C ATOM 387 OG1 THR A 662 7.986 -5.899 -0.366 1.00 72.31 O ATOM 388 CG2 THR A 662 7.268 -8.155 0.110 1.00 21.41 C ATOM 0 H THR A 662 6.242 -5.322 -2.504 1.00 62.52 H new ATOM 0 HA THR A 662 8.141 -7.446 -2.480 1.00 13.30 H new ATOM 0 HB THR A 662 6.021 -6.532 -0.498 1.00 52.13 H new ATOM 0 HG1 THR A 662 7.645 -5.015 -0.618 1.00 72.31 H new ATOM 0 HG21 THR A 662 7.203 -7.912 1.170 1.00 21.41 H new ATOM 0 HG22 THR A 662 6.516 -8.905 -0.137 1.00 21.41 H new ATOM 0 HG23 THR A 662 8.260 -8.549 -0.112 1.00 21.41 H new ATOM 396 N PHE A 663 4.912 -8.213 -2.434 1.00 55.03 N ATOM 397 CA PHE A 663 3.957 -9.282 -2.705 1.00 34.43 C ATOM 398 C PHE A 663 4.193 -9.885 -4.086 1.00 22.21 C ATOM 399 O PHE A 663 4.378 -11.095 -4.224 1.00 4.22 O ATOM 400 CB PHE A 663 2.525 -8.751 -2.606 1.00 31.31 C ATOM 401 CG PHE A 663 1.546 -9.763 -2.082 1.00 23.43 C ATOM 402 CD1 PHE A 663 1.428 -11.007 -2.681 1.00 22.25 C ATOM 403 CD2 PHE A 663 0.743 -9.469 -0.992 1.00 1.13 C ATOM 404 CE1 PHE A 663 0.528 -11.939 -2.201 1.00 62.41 C ATOM 405 CE2 PHE A 663 -0.158 -10.398 -0.507 1.00 44.23 C ATOM 406 CZ PHE A 663 -0.267 -11.634 -1.114 1.00 41.01 C ATOM 0 H PHE A 663 4.487 -7.324 -2.169 1.00 55.03 H new ATOM 0 HA PHE A 663 4.101 -10.063 -1.958 1.00 34.43 H new ATOM 0 HB2 PHE A 663 2.514 -7.876 -1.956 1.00 31.31 H new ATOM 0 HB3 PHE A 663 2.200 -8.419 -3.592 1.00 31.31 H new ATOM 0 HD1 PHE A 663 2.046 -11.251 -3.532 1.00 22.25 H new ATOM 0 HD2 PHE A 663 0.822 -8.503 -0.516 1.00 1.13 H new ATOM 0 HE1 PHE A 663 0.446 -12.906 -2.676 1.00 62.41 H new ATOM 0 HE2 PHE A 663 -0.776 -10.158 0.345 1.00 44.23 H new ATOM 0 HZ PHE A 663 -0.973 -12.360 -0.739 1.00 41.01 H new ATOM 416 N LEU A 664 4.185 -9.033 -5.106 1.00 12.10 N ATOM 417 CA LEU A 664 4.398 -9.481 -6.478 1.00 13.30 C ATOM 418 C LEU A 664 5.733 -10.206 -6.614 1.00 53.41 C ATOM 419 O LEU A 664 5.797 -11.320 -7.135 1.00 1.13 O ATOM 420 CB LEU A 664 4.352 -8.290 -7.437 1.00 24.11 C ATOM 421 CG LEU A 664 3.001 -7.585 -7.566 1.00 25.03 C ATOM 422 CD1 LEU A 664 2.990 -6.674 -8.784 1.00 11.53 C ATOM 423 CD2 LEU A 664 1.873 -8.604 -7.650 1.00 33.22 C ATOM 0 H LEU A 664 4.033 -8.029 -5.009 1.00 12.10 H new ATOM 0 HA LEU A 664 3.600 -10.178 -6.734 1.00 13.30 H new ATOM 0 HB2 LEU A 664 5.092 -7.558 -7.112 1.00 24.11 H new ATOM 0 HB3 LEU A 664 4.656 -8.633 -8.426 1.00 24.11 H new ATOM 0 HG LEU A 664 2.845 -6.973 -6.677 1.00 25.03 H new ATOM 0 HD11 LEU A 664 2.021 -6.180 -8.860 1.00 11.53 H new ATOM 0 HD12 LEU A 664 3.773 -5.923 -8.683 1.00 11.53 H new ATOM 0 HD13 LEU A 664 3.168 -7.265 -9.682 1.00 11.53 H new ATOM 0 HD21 LEU A 664 0.919 -8.084 -7.741 1.00 33.22 H new ATOM 0 HD22 LEU A 664 2.023 -9.242 -8.521 1.00 33.22 H new ATOM 0 HD23 LEU A 664 1.868 -9.216 -6.748 1.00 33.22 H new ATOM 435 N TYR A 665 6.797 -9.568 -6.139 1.00 51.02 N ATOM 436 CA TYR A 665 8.132 -10.152 -6.207 1.00 64.10 C ATOM 437 C TYR A 665 8.166 -11.514 -5.521 1.00 44.23 C ATOM 438 O TYR A 665 8.715 -12.478 -6.058 1.00 20.23 O ATOM 439 CB TYR A 665 9.154 -9.217 -5.559 1.00 13.12 C ATOM 440 CG TYR A 665 10.475 -9.884 -5.251 1.00 62.41 C ATOM 441 CD1 TYR A 665 10.686 -10.526 -4.036 1.00 65.32 C ATOM 442 CD2 TYR A 665 11.514 -9.872 -6.174 1.00 5.55 C ATOM 443 CE1 TYR A 665 11.892 -11.136 -3.752 1.00 54.11 C ATOM 444 CE2 TYR A 665 12.722 -10.481 -5.898 1.00 74.23 C ATOM 445 CZ TYR A 665 12.907 -11.111 -4.685 1.00 41.13 C ATOM 446 OH TYR A 665 14.110 -11.719 -4.406 1.00 30.32 O ATOM 0 H TYR A 665 6.761 -8.647 -5.703 1.00 51.02 H new ATOM 0 HA TYR A 665 8.388 -10.288 -7.258 1.00 64.10 H new ATOM 0 HB2 TYR A 665 9.330 -8.370 -6.222 1.00 13.12 H new ATOM 0 HB3 TYR A 665 8.734 -8.818 -4.636 1.00 13.12 H new ATOM 0 HD1 TYR A 665 9.894 -10.548 -3.302 1.00 65.32 H new ATOM 0 HD2 TYR A 665 11.374 -9.378 -7.124 1.00 5.55 H new ATOM 0 HE1 TYR A 665 12.040 -11.630 -2.803 1.00 54.11 H new ATOM 0 HE2 TYR A 665 13.518 -10.464 -6.628 1.00 74.23 H new ATOM 0 HH TYR A 665 14.716 -11.611 -5.169 1.00 30.32 H new ATOM 456 N TRP A 666 7.575 -11.587 -4.335 1.00 53.23 N ATOM 457 CA TRP A 666 7.537 -12.831 -3.575 1.00 51.52 C ATOM 458 C TRP A 666 6.818 -13.925 -4.358 1.00 71.20 C ATOM 459 O TRP A 666 7.343 -15.025 -4.530 1.00 41.23 O ATOM 460 CB TRP A 666 6.844 -12.611 -2.229 1.00 42.25 C ATOM 461 CG TRP A 666 7.436 -13.421 -1.117 1.00 42.54 C ATOM 462 CD1 TRP A 666 8.569 -13.140 -0.409 1.00 23.14 C ATOM 463 CD2 TRP A 666 6.924 -14.649 -0.584 1.00 24.32 C ATOM 464 NE1 TRP A 666 8.793 -14.117 0.529 1.00 32.32 N ATOM 465 CE2 TRP A 666 7.798 -15.054 0.443 1.00 23.01 C ATOM 466 CE3 TRP A 666 5.812 -15.444 -0.876 1.00 14.13 C ATOM 467 CZ2 TRP A 666 7.593 -16.218 1.178 1.00 53.11 C ATOM 468 CZ3 TRP A 666 5.611 -16.600 -0.145 1.00 2.15 C ATOM 469 CH2 TRP A 666 6.497 -16.978 0.872 1.00 21.43 C ATOM 0 H TRP A 666 7.115 -10.799 -3.878 1.00 53.23 H new ATOM 0 HA TRP A 666 8.564 -13.151 -3.398 1.00 51.52 H new ATOM 0 HB2 TRP A 666 6.900 -11.554 -1.968 1.00 42.25 H new ATOM 0 HB3 TRP A 666 5.787 -12.860 -2.328 1.00 42.25 H new ATOM 0 HD1 TRP A 666 9.197 -12.275 -0.564 1.00 23.14 H new ATOM 0 HE1 TRP A 666 9.574 -14.141 1.184 1.00 32.32 H new ATOM 0 HE3 TRP A 666 5.123 -15.161 -1.658 1.00 14.13 H new ATOM 0 HZ2 TRP A 666 8.275 -16.511 1.962 1.00 53.11 H new ATOM 0 HZ3 TRP A 666 4.756 -17.223 -0.362 1.00 2.15 H new ATOM 0 HH2 TRP A 666 6.312 -17.887 1.425 1.00 21.43 H new ATOM 710 N THR B 640 -8.722 25.543 0.517 1.00 45.53 N ATOM 711 CA THR B 640 -8.849 25.123 -0.873 1.00 1.50 C ATOM 712 C THR B 640 -7.856 24.016 -1.207 1.00 75.30 C ATOM 713 O THR B 640 -8.223 22.990 -1.778 1.00 43.23 O ATOM 714 CB THR B 640 -8.629 26.303 -1.839 1.00 33.11 C ATOM 715 OG1 THR B 640 -9.604 27.323 -1.595 1.00 22.41 O ATOM 716 CG2 THR B 640 -8.720 25.842 -3.286 1.00 31.51 C ATOM 0 HA THR B 640 -9.864 24.746 -0.997 1.00 1.50 H new ATOM 0 HB THR B 640 -7.631 26.706 -1.665 1.00 33.11 H new ATOM 0 HG1 THR B 640 -9.800 27.366 -0.636 1.00 22.41 H new ATOM 0 HG21 THR B 640 -8.561 26.692 -3.949 1.00 31.51 H new ATOM 0 HG22 THR B 640 -7.958 25.086 -3.476 1.00 31.51 H new ATOM 0 HG23 THR B 640 -9.706 25.417 -3.471 1.00 31.51 H new ATOM 724 N HIS B 641 -6.594 24.231 -0.845 1.00 44.21 N ATOM 725 CA HIS B 641 -5.547 23.249 -1.105 1.00 51.23 C ATOM 726 C HIS B 641 -5.806 21.961 -0.330 1.00 73.20 C ATOM 727 O HIS B 641 -5.166 20.937 -0.575 1.00 20.20 O ATOM 728 CB HIS B 641 -4.180 23.820 -0.728 1.00 54.24 C ATOM 729 CG HIS B 641 -3.964 23.930 0.750 1.00 51.35 C ATOM 730 ND1 HIS B 641 -4.960 24.294 1.632 1.00 64.42 N ATOM 731 CD2 HIS B 641 -2.857 23.720 1.502 1.00 43.14 C ATOM 732 CE1 HIS B 641 -4.476 24.305 2.860 1.00 74.13 C ATOM 733 NE2 HIS B 641 -3.201 23.959 2.809 1.00 2.30 N ATOM 0 H HIS B 641 -6.273 25.075 -0.372 1.00 44.21 H new ATOM 0 HA HIS B 641 -5.555 23.018 -2.170 1.00 51.23 H new ATOM 0 HB2 HIS B 641 -3.401 23.188 -1.155 1.00 54.24 H new ATOM 0 HB3 HIS B 641 -4.071 24.807 -1.177 1.00 54.24 H new ATOM 0 HD2 HIS B 641 -1.885 23.420 1.140 1.00 43.14 H new ATOM 0 HE1 HIS B 641 -5.028 24.554 3.754 1.00 74.13 H new ATOM 0 HE2 HIS B 641 -2.575 23.882 3.611 1.00 2.30 H new ATOM 741 N LEU B 642 -6.747 22.017 0.606 1.00 32.44 N ATOM 742 CA LEU B 642 -7.089 20.856 1.418 1.00 55.53 C ATOM 743 C LEU B 642 -7.822 19.808 0.587 1.00 51.24 C ATOM 744 O LEU B 642 -7.682 18.606 0.820 1.00 5.33 O ATOM 745 CB LEU B 642 -7.955 21.276 2.607 1.00 32.11 C ATOM 746 CG LEU B 642 -7.202 21.724 3.861 1.00 41.51 C ATOM 747 CD1 LEU B 642 -8.040 22.706 4.664 1.00 21.05 C ATOM 748 CD2 LEU B 642 -6.824 20.521 4.713 1.00 23.22 C ATOM 0 H LEU B 642 -7.287 22.855 0.821 1.00 32.44 H new ATOM 0 HA LEU B 642 -6.162 20.418 1.789 1.00 55.53 H new ATOM 0 HB2 LEU B 642 -8.605 22.090 2.288 1.00 32.11 H new ATOM 0 HB3 LEU B 642 -8.600 20.439 2.874 1.00 32.11 H new ATOM 0 HG LEU B 642 -6.286 22.228 3.552 1.00 41.51 H new ATOM 0 HD11 LEU B 642 -7.488 23.014 5.552 1.00 21.05 H new ATOM 0 HD12 LEU B 642 -8.261 23.581 4.053 1.00 21.05 H new ATOM 0 HD13 LEU B 642 -8.973 22.228 4.964 1.00 21.05 H new ATOM 0 HD21 LEU B 642 -6.289 20.858 5.601 1.00 23.22 H new ATOM 0 HD22 LEU B 642 -7.727 19.990 5.013 1.00 23.22 H new ATOM 0 HD23 LEU B 642 -6.185 19.853 4.136 1.00 23.22 H new ATOM 760 N THR B 643 -8.602 20.270 -0.385 1.00 41.22 N ATOM 761 CA THR B 643 -9.356 19.373 -1.252 1.00 14.21 C ATOM 762 C THR B 643 -8.428 18.424 -2.002 1.00 51.32 C ATOM 763 O THR B 643 -8.575 17.205 -1.920 1.00 72.43 O ATOM 764 CB THR B 643 -10.202 20.158 -2.273 1.00 13.45 C ATOM 765 OG1 THR B 643 -10.733 21.339 -1.662 1.00 10.03 O ATOM 766 CG2 THR B 643 -11.340 19.301 -2.804 1.00 45.51 C ATOM 0 H THR B 643 -8.728 21.261 -0.592 1.00 41.22 H new ATOM 0 HA THR B 643 -10.019 18.795 -0.608 1.00 14.21 H new ATOM 0 HB THR B 643 -9.559 20.438 -3.107 1.00 13.45 H new ATOM 0 HG1 THR B 643 -10.088 22.071 -1.750 1.00 10.03 H new ATOM 0 HG21 THR B 643 -11.924 19.876 -3.523 1.00 45.51 H new ATOM 0 HG22 THR B 643 -10.932 18.416 -3.293 1.00 45.51 H new ATOM 0 HG23 THR B 643 -11.982 18.995 -1.978 1.00 45.51 H new ATOM 774 N MET B 644 -7.473 18.991 -2.730 1.00 24.44 N ATOM 775 CA MET B 644 -6.519 18.194 -3.493 1.00 63.22 C ATOM 776 C MET B 644 -5.674 17.325 -2.568 1.00 51.12 C ATOM 777 O MET B 644 -5.528 16.123 -2.791 1.00 23.24 O ATOM 778 CB MET B 644 -5.613 19.103 -4.327 1.00 54.42 C ATOM 779 CG MET B 644 -6.361 19.911 -5.375 1.00 71.32 C ATOM 780 SD MET B 644 -6.571 19.012 -6.924 1.00 11.32 S ATOM 781 CE MET B 644 -8.127 18.177 -6.622 1.00 11.24 C ATOM 0 H MET B 644 -7.338 19.999 -2.808 1.00 24.44 H new ATOM 0 HA MET B 644 -7.081 17.542 -4.161 1.00 63.22 H new ATOM 0 HB2 MET B 644 -5.086 19.786 -3.661 1.00 54.42 H new ATOM 0 HB3 MET B 644 -4.857 18.493 -4.822 1.00 54.42 H new ATOM 0 HG2 MET B 644 -7.340 20.188 -4.984 1.00 71.32 H new ATOM 0 HG3 MET B 644 -5.821 20.838 -5.568 1.00 71.32 H new ATOM 0 HE1 MET B 644 -7.960 17.101 -6.578 1.00 11.24 H new ATOM 0 HE2 MET B 644 -8.545 18.519 -5.675 1.00 11.24 H new ATOM 0 HE3 MET B 644 -8.824 18.403 -7.429 1.00 11.24 H new ATOM 791 N ALA B 645 -5.119 17.939 -1.529 1.00 22.33 N ATOM 792 CA ALA B 645 -4.290 17.221 -0.569 1.00 2.12 C ATOM 793 C ALA B 645 -5.060 16.068 0.066 1.00 3.25 C ATOM 794 O ALA B 645 -4.517 14.979 0.262 1.00 4.52 O ATOM 795 CB ALA B 645 -3.780 18.171 0.504 1.00 21.44 C ATOM 0 H ALA B 645 -5.229 18.933 -1.330 1.00 22.33 H new ATOM 0 HA ALA B 645 -3.437 16.804 -1.104 1.00 2.12 H new ATOM 0 HB1 ALA B 645 -3.162 17.620 1.214 1.00 21.44 H new ATOM 0 HB2 ALA B 645 -3.186 18.958 0.040 1.00 21.44 H new ATOM 0 HB3 ALA B 645 -4.626 18.616 1.028 1.00 21.44 H new ATOM 801 N LEU B 646 -6.326 16.313 0.387 1.00 21.53 N ATOM 802 CA LEU B 646 -7.171 15.295 1.000 1.00 12.13 C ATOM 803 C LEU B 646 -7.356 14.104 0.065 1.00 32.40 C ATOM 804 O LEU B 646 -7.282 12.950 0.489 1.00 75.20 O ATOM 805 CB LEU B 646 -8.533 15.887 1.366 1.00 62.31 C ATOM 806 CG LEU B 646 -8.617 16.591 2.721 1.00 43.32 C ATOM 807 CD1 LEU B 646 -9.685 17.673 2.694 1.00 30.34 C ATOM 808 CD2 LEU B 646 -8.901 15.586 3.827 1.00 3.15 C ATOM 0 H LEU B 646 -6.790 17.208 0.233 1.00 21.53 H new ATOM 0 HA LEU B 646 -6.677 14.947 1.907 1.00 12.13 H new ATOM 0 HB2 LEU B 646 -8.817 16.599 0.591 1.00 62.31 H new ATOM 0 HB3 LEU B 646 -9.271 15.085 1.349 1.00 62.31 H new ATOM 0 HG LEU B 646 -7.656 17.063 2.925 1.00 43.32 H new ATOM 0 HD11 LEU B 646 -9.731 18.163 3.666 1.00 30.34 H new ATOM 0 HD12 LEU B 646 -9.439 18.408 1.928 1.00 30.34 H new ATOM 0 HD13 LEU B 646 -10.652 17.224 2.468 1.00 30.34 H new ATOM 0 HD21 LEU B 646 -8.957 16.105 4.784 1.00 3.15 H new ATOM 0 HD22 LEU B 646 -9.849 15.085 3.629 1.00 3.15 H new ATOM 0 HD23 LEU B 646 -8.101 14.847 3.861 1.00 3.15 H new ATOM 820 N THR B 647 -7.593 14.391 -1.210 1.00 24.41 N ATOM 821 CA THR B 647 -7.787 13.345 -2.206 1.00 62.21 C ATOM 822 C THR B 647 -6.556 12.453 -2.313 1.00 22.54 C ATOM 823 O THR B 647 -6.668 11.230 -2.404 1.00 34.24 O ATOM 824 CB THR B 647 -8.098 13.940 -3.593 1.00 42.54 C ATOM 825 OG1 THR B 647 -9.272 14.757 -3.523 1.00 34.05 O ATOM 826 CG2 THR B 647 -8.304 12.837 -4.620 1.00 24.20 C ATOM 0 H THR B 647 -7.655 15.340 -1.578 1.00 24.41 H new ATOM 0 HA THR B 647 -8.637 12.748 -1.876 1.00 62.21 H new ATOM 0 HB THR B 647 -7.249 14.550 -3.902 1.00 42.54 H new ATOM 0 HG1 THR B 647 -9.078 15.565 -3.004 1.00 34.05 H new ATOM 0 HG21 THR B 647 -8.522 13.281 -5.591 1.00 24.20 H new ATOM 0 HG22 THR B 647 -7.399 12.233 -4.692 1.00 24.20 H new ATOM 0 HG23 THR B 647 -9.138 12.206 -4.314 1.00 24.20 H new ATOM 834 N VAL B 648 -5.379 13.073 -2.302 1.00 42.13 N ATOM 835 CA VAL B 648 -4.125 12.334 -2.397 1.00 0.41 C ATOM 836 C VAL B 648 -3.942 11.408 -1.199 1.00 3.11 C ATOM 837 O VAL B 648 -3.693 10.213 -1.359 1.00 34.41 O ATOM 838 CB VAL B 648 -2.918 13.287 -2.485 1.00 52.42 C ATOM 839 CG1 VAL B 648 -1.617 12.500 -2.508 1.00 43.32 C ATOM 840 CG2 VAL B 648 -3.033 14.179 -3.711 1.00 63.41 C ATOM 0 H VAL B 648 -5.268 14.084 -2.228 1.00 42.13 H new ATOM 0 HA VAL B 648 -4.175 11.739 -3.309 1.00 0.41 H new ATOM 0 HB VAL B 648 -2.914 13.923 -1.600 1.00 52.42 H new ATOM 0 HG11 VAL B 648 -0.775 13.190 -2.570 1.00 43.32 H new ATOM 0 HG12 VAL B 648 -1.534 11.908 -1.597 1.00 43.32 H new ATOM 0 HG13 VAL B 648 -1.608 11.837 -3.373 1.00 43.32 H new ATOM 0 HG21 VAL B 648 -2.172 14.846 -3.758 1.00 63.41 H new ATOM 0 HG22 VAL B 648 -3.063 13.562 -4.609 1.00 63.41 H new ATOM 0 HG23 VAL B 648 -3.947 14.770 -3.647 1.00 63.41 H new ATOM 850 N ILE B 649 -4.067 11.968 -0.001 1.00 32.12 N ATOM 851 CA ILE B 649 -3.917 11.191 1.224 1.00 20.13 C ATOM 852 C ILE B 649 -4.958 10.080 1.301 1.00 30.20 C ATOM 853 O ILE B 649 -4.641 8.942 1.648 1.00 34.23 O ATOM 854 CB ILE B 649 -4.039 12.083 2.474 1.00 23.22 C ATOM 855 CG1 ILE B 649 -2.961 13.168 2.460 1.00 14.42 C ATOM 856 CG2 ILE B 649 -3.935 11.241 3.737 1.00 1.54 C ATOM 857 CD1 ILE B 649 -3.011 14.084 3.664 1.00 74.04 C ATOM 0 H ILE B 649 -4.272 12.956 0.148 1.00 32.12 H new ATOM 0 HA ILE B 649 -2.921 10.750 1.199 1.00 20.13 H new ATOM 0 HB ILE B 649 -5.015 12.568 2.463 1.00 23.22 H new ATOM 0 HG12 ILE B 649 -1.980 12.694 2.414 1.00 14.42 H new ATOM 0 HG13 ILE B 649 -3.069 13.765 1.554 1.00 14.42 H new ATOM 0 HG21 ILE B 649 -4.023 11.885 4.612 1.00 1.54 H new ATOM 0 HG22 ILE B 649 -4.736 10.502 3.749 1.00 1.54 H new ATOM 0 HG23 ILE B 649 -2.971 10.732 3.757 1.00 1.54 H new ATOM 0 HD11 ILE B 649 -2.219 14.829 3.588 1.00 74.04 H new ATOM 0 HD12 ILE B 649 -3.978 14.586 3.700 1.00 74.04 H new ATOM 0 HD13 ILE B 649 -2.872 13.498 4.573 1.00 74.04 H new ATOM 869 N ALA B 650 -6.201 10.417 0.974 1.00 34.33 N ATOM 870 CA ALA B 650 -7.288 9.447 1.004 1.00 3.02 C ATOM 871 C ALA B 650 -7.078 8.355 -0.040 1.00 75.14 C ATOM 872 O ALA B 650 -7.327 7.179 0.220 1.00 53.15 O ATOM 873 CB ALA B 650 -8.622 10.143 0.780 1.00 44.50 C ATOM 0 H ALA B 650 -6.480 11.355 0.685 1.00 34.33 H new ATOM 0 HA ALA B 650 -7.296 8.977 1.987 1.00 3.02 H new ATOM 0 HB1 ALA B 650 -9.425 9.407 0.805 1.00 44.50 H new ATOM 0 HB2 ALA B 650 -8.783 10.882 1.565 1.00 44.50 H new ATOM 0 HB3 ALA B 650 -8.615 10.640 -0.190 1.00 44.50 H new ATOM 879 N GLY B 651 -6.617 8.753 -1.221 1.00 25.23 N ATOM 880 CA GLY B 651 -6.381 7.795 -2.286 1.00 24.21 C ATOM 881 C GLY B 651 -5.385 6.723 -1.892 1.00 23.44 C ATOM 882 O GLY B 651 -5.659 5.531 -2.029 1.00 51.34 O ATOM 0 H GLY B 651 -6.403 9.721 -1.460 1.00 25.23 H new ATOM 0 HA2 GLY B 651 -7.325 7.325 -2.564 1.00 24.21 H new ATOM 0 HA3 GLY B 651 -6.015 8.320 -3.168 1.00 24.21 H new ATOM 886 N LEU B 652 -4.225 7.146 -1.404 1.00 32.35 N ATOM 887 CA LEU B 652 -3.182 6.214 -0.990 1.00 11.32 C ATOM 888 C LEU B 652 -3.691 5.280 0.104 1.00 45.13 C ATOM 889 O LEU B 652 -3.476 4.068 0.049 1.00 12.04 O ATOM 890 CB LEU B 652 -1.955 6.978 -0.492 1.00 55.21 C ATOM 891 CG LEU B 652 -1.348 7.984 -1.470 1.00 24.54 C ATOM 892 CD1 LEU B 652 -0.350 8.885 -0.760 1.00 0.34 C ATOM 893 CD2 LEU B 652 -0.684 7.262 -2.634 1.00 32.23 C ATOM 0 H LEU B 652 -3.982 8.130 -1.285 1.00 32.35 H new ATOM 0 HA LEU B 652 -2.901 5.614 -1.855 1.00 11.32 H new ATOM 0 HB2 LEU B 652 -2.228 7.508 0.421 1.00 55.21 H new ATOM 0 HB3 LEU B 652 -1.186 6.254 -0.223 1.00 55.21 H new ATOM 0 HG LEU B 652 -2.151 8.607 -1.865 1.00 24.54 H new ATOM 0 HD11 LEU B 652 0.071 9.594 -1.473 1.00 0.34 H new ATOM 0 HD12 LEU B 652 -0.855 9.429 0.038 1.00 0.34 H new ATOM 0 HD13 LEU B 652 0.450 8.278 -0.336 1.00 0.34 H new ATOM 0 HD21 LEU B 652 -0.257 7.994 -3.320 1.00 32.23 H new ATOM 0 HD22 LEU B 652 0.107 6.614 -2.257 1.00 32.23 H new ATOM 0 HD23 LEU B 652 -1.426 6.661 -3.160 1.00 32.23 H new ATOM 905 N VAL B 653 -4.370 5.849 1.094 1.00 21.45 N ATOM 906 CA VAL B 653 -4.912 5.068 2.199 1.00 43.55 C ATOM 907 C VAL B 653 -5.881 4.003 1.694 1.00 30.41 C ATOM 908 O VAL B 653 -5.740 2.821 2.008 1.00 63.31 O ATOM 909 CB VAL B 653 -5.638 5.965 3.218 1.00 0.20 C ATOM 910 CG1 VAL B 653 -6.387 5.119 4.236 1.00 50.31 C ATOM 911 CG2 VAL B 653 -4.650 6.893 3.908 1.00 2.23 C ATOM 0 H VAL B 653 -4.558 6.850 1.154 1.00 21.45 H new ATOM 0 HA VAL B 653 -4.067 4.585 2.690 1.00 43.55 H new ATOM 0 HB VAL B 653 -6.365 6.577 2.684 1.00 0.20 H new ATOM 0 HG11 VAL B 653 -6.894 5.770 4.948 1.00 50.31 H new ATOM 0 HG12 VAL B 653 -7.123 4.499 3.723 1.00 50.31 H new ATOM 0 HG13 VAL B 653 -5.682 4.480 4.767 1.00 50.31 H new ATOM 0 HG21 VAL B 653 -5.180 7.520 4.625 1.00 2.23 H new ATOM 0 HG22 VAL B 653 -3.898 6.301 4.430 1.00 2.23 H new ATOM 0 HG23 VAL B 653 -4.163 7.524 3.164 1.00 2.23 H new ATOM 921 N VAL B 654 -6.866 4.431 0.911 1.00 44.22 N ATOM 922 CA VAL B 654 -7.858 3.515 0.361 1.00 43.11 C ATOM 923 C VAL B 654 -7.192 2.379 -0.405 1.00 43.14 C ATOM 924 O VAL B 654 -7.692 1.254 -0.427 1.00 45.12 O ATOM 925 CB VAL B 654 -8.839 4.246 -0.576 1.00 14.21 C ATOM 926 CG1 VAL B 654 -9.823 3.262 -1.190 1.00 23.23 C ATOM 927 CG2 VAL B 654 -9.571 5.348 0.174 1.00 54.32 C ATOM 0 H VAL B 654 -6.998 5.406 0.643 1.00 44.22 H new ATOM 0 HA VAL B 654 -8.412 3.104 1.205 1.00 43.11 H new ATOM 0 HB VAL B 654 -8.270 4.705 -1.384 1.00 14.21 H new ATOM 0 HG11 VAL B 654 -10.508 3.796 -1.849 1.00 23.23 H new ATOM 0 HG12 VAL B 654 -9.278 2.512 -1.764 1.00 23.23 H new ATOM 0 HG13 VAL B 654 -10.389 2.772 -0.398 1.00 23.23 H new ATOM 0 HG21 VAL B 654 -10.259 5.854 -0.503 1.00 54.32 H new ATOM 0 HG22 VAL B 654 -10.130 4.914 1.003 1.00 54.32 H new ATOM 0 HG23 VAL B 654 -8.849 6.067 0.560 1.00 54.32 H new ATOM 937 N ILE B 655 -6.060 2.679 -1.033 1.00 13.11 N ATOM 938 CA ILE B 655 -5.324 1.682 -1.800 1.00 54.22 C ATOM 939 C ILE B 655 -4.752 0.601 -0.889 1.00 41.35 C ATOM 940 O ILE B 655 -4.971 -0.591 -1.108 1.00 12.42 O ATOM 941 CB ILE B 655 -4.175 2.323 -2.601 1.00 71.22 C ATOM 942 CG1 ILE B 655 -4.733 3.242 -3.689 1.00 11.43 C ATOM 943 CG2 ILE B 655 -3.290 1.246 -3.212 1.00 2.24 C ATOM 944 CD1 ILE B 655 -3.810 4.385 -4.046 1.00 43.22 C ATOM 0 H ILE B 655 -5.633 3.605 -1.026 1.00 13.11 H new ATOM 0 HA ILE B 655 -6.033 1.232 -2.495 1.00 54.22 H new ATOM 0 HB ILE B 655 -3.569 2.922 -1.922 1.00 71.22 H new ATOM 0 HG12 ILE B 655 -4.932 2.653 -4.584 1.00 11.43 H new ATOM 0 HG13 ILE B 655 -5.688 3.648 -3.356 1.00 11.43 H new ATOM 0 HG21 ILE B 655 -2.483 1.715 -3.775 1.00 2.24 H new ATOM 0 HG22 ILE B 655 -2.869 0.628 -2.419 1.00 2.24 H new ATOM 0 HG23 ILE B 655 -3.884 0.623 -3.880 1.00 2.24 H new ATOM 0 HD11 ILE B 655 -4.270 4.995 -4.823 1.00 43.22 H new ATOM 0 HD12 ILE B 655 -3.631 4.998 -3.162 1.00 43.22 H new ATOM 0 HD13 ILE B 655 -2.863 3.988 -4.410 1.00 43.22 H new ATOM 956 N PHE B 656 -4.019 1.025 0.135 1.00 72.13 N ATOM 957 CA PHE B 656 -3.415 0.092 1.081 1.00 23.01 C ATOM 958 C PHE B 656 -4.482 -0.770 1.751 1.00 2.12 C ATOM 959 O PHE B 656 -4.287 -1.966 1.958 1.00 1.31 O ATOM 960 CB PHE B 656 -2.618 0.854 2.142 1.00 42.10 C ATOM 961 CG PHE B 656 -2.219 0.005 3.316 1.00 24.22 C ATOM 962 CD1 PHE B 656 -1.792 -1.299 3.130 1.00 52.35 C ATOM 963 CD2 PHE B 656 -2.271 0.513 4.603 1.00 14.41 C ATOM 964 CE1 PHE B 656 -1.423 -2.083 4.207 1.00 74.32 C ATOM 965 CE2 PHE B 656 -1.903 -0.266 5.685 1.00 65.01 C ATOM 966 CZ PHE B 656 -1.480 -1.566 5.486 1.00 54.22 C ATOM 0 H PHE B 656 -3.829 2.008 0.332 1.00 72.13 H new ATOM 0 HA PHE B 656 -2.740 -0.561 0.529 1.00 23.01 H new ATOM 0 HB2 PHE B 656 -1.721 1.269 1.683 1.00 42.10 H new ATOM 0 HB3 PHE B 656 -3.213 1.695 2.498 1.00 42.10 H new ATOM 0 HD1 PHE B 656 -1.747 -1.708 2.132 1.00 52.35 H new ATOM 0 HD2 PHE B 656 -2.602 1.528 4.764 1.00 14.41 H new ATOM 0 HE1 PHE B 656 -1.091 -3.098 4.048 1.00 74.32 H new ATOM 0 HE2 PHE B 656 -1.946 0.142 6.684 1.00 65.01 H new ATOM 0 HZ PHE B 656 -1.194 -2.177 6.330 1.00 54.22 H new ATOM 976 N MET B 657 -5.609 -0.151 2.086 1.00 15.43 N ATOM 977 CA MET B 657 -6.707 -0.861 2.732 1.00 13.31 C ATOM 978 C MET B 657 -7.407 -1.791 1.747 1.00 22.21 C ATOM 979 O MET B 657 -7.530 -2.991 1.991 1.00 73.34 O ATOM 980 CB MET B 657 -7.713 0.134 3.314 1.00 54.22 C ATOM 981 CG MET B 657 -7.134 1.010 4.414 1.00 55.33 C ATOM 982 SD MET B 657 -8.402 1.678 5.509 1.00 73.44 S ATOM 983 CE MET B 657 -9.203 2.853 4.421 1.00 32.52 C ATOM 0 H MET B 657 -5.786 0.840 1.921 1.00 15.43 H new ATOM 0 HA MET B 657 -6.292 -1.463 3.541 1.00 13.31 H new ATOM 0 HB2 MET B 657 -8.087 0.771 2.512 1.00 54.22 H new ATOM 0 HB3 MET B 657 -8.567 -0.415 3.710 1.00 54.22 H new ATOM 0 HG2 MET B 657 -6.423 0.428 5.000 1.00 55.33 H new ATOM 0 HG3 MET B 657 -6.578 1.832 3.964 1.00 55.33 H new ATOM 0 HE1 MET B 657 -9.124 3.854 4.845 1.00 32.52 H new ATOM 0 HE2 MET B 657 -8.719 2.834 3.445 1.00 32.52 H new ATOM 0 HE3 MET B 657 -10.254 2.588 4.310 1.00 32.52 H new ATOM 993 N MET B 658 -7.864 -1.229 0.632 1.00 42.25 N ATOM 994 CA MET B 658 -8.551 -2.010 -0.391 1.00 35.21 C ATOM 995 C MET B 658 -7.673 -3.158 -0.880 1.00 15.12 C ATOM 996 O MET B 658 -8.089 -4.318 -0.873 1.00 21.02 O ATOM 997 CB MET B 658 -8.944 -1.116 -1.568 1.00 22.11 C ATOM 998 CG MET B 658 -10.159 -0.246 -1.291 1.00 23.24 C ATOM 999 SD MET B 658 -10.947 0.347 -2.801 1.00 32.24 S ATOM 1000 CE MET B 658 -9.515 0.834 -3.761 1.00 44.45 C ATOM 0 H MET B 658 -7.771 -0.237 0.414 1.00 42.25 H new ATOM 0 HA MET B 658 -9.453 -2.430 0.054 1.00 35.21 H new ATOM 0 HB2 MET B 658 -8.100 -0.476 -1.825 1.00 22.11 H new ATOM 0 HB3 MET B 658 -9.146 -1.742 -2.437 1.00 22.11 H new ATOM 0 HG2 MET B 658 -10.883 -0.815 -0.707 1.00 23.24 H new ATOM 0 HG3 MET B 658 -9.859 0.607 -0.683 1.00 23.24 H new ATOM 0 HE1 MET B 658 -9.769 1.691 -4.384 1.00 44.45 H new ATOM 0 HE2 MET B 658 -8.701 1.103 -3.088 1.00 44.45 H new ATOM 0 HE3 MET B 658 -9.203 0.004 -4.395 1.00 44.45 H new ATOM 1010 N LEU B 659 -6.458 -2.829 -1.302 1.00 24.42 N ATOM 1011 CA LEU B 659 -5.521 -3.832 -1.795 1.00 24.21 C ATOM 1012 C LEU B 659 -5.321 -4.942 -0.768 1.00 30.03 C ATOM 1013 O LEU B 659 -5.432 -6.124 -1.087 1.00 52.20 O ATOM 1014 CB LEU B 659 -4.177 -3.183 -2.130 1.00 22.14 C ATOM 1015 CG LEU B 659 -4.151 -2.297 -3.375 1.00 23.14 C ATOM 1016 CD1 LEU B 659 -2.732 -1.841 -3.678 1.00 50.04 C ATOM 1017 CD2 LEU B 659 -4.742 -3.035 -4.567 1.00 24.24 C ATOM 0 H LEU B 659 -6.098 -1.875 -1.313 1.00 24.42 H new ATOM 0 HA LEU B 659 -5.941 -4.271 -2.700 1.00 24.21 H new ATOM 0 HB2 LEU B 659 -3.863 -2.584 -1.276 1.00 22.14 H new ATOM 0 HB3 LEU B 659 -3.436 -3.973 -2.255 1.00 22.14 H new ATOM 0 HG LEU B 659 -4.760 -1.414 -3.181 1.00 23.14 H new ATOM 0 HD11 LEU B 659 -2.734 -1.211 -4.568 1.00 50.04 H new ATOM 0 HD12 LEU B 659 -2.344 -1.273 -2.833 1.00 50.04 H new ATOM 0 HD13 LEU B 659 -2.099 -2.711 -3.851 1.00 50.04 H new ATOM 0 HD21 LEU B 659 -4.715 -2.389 -5.445 1.00 24.24 H new ATOM 0 HD22 LEU B 659 -4.160 -3.936 -4.762 1.00 24.24 H new ATOM 0 HD23 LEU B 659 -5.774 -3.309 -4.350 1.00 24.24 H new ATOM 1029 N GLY B 660 -5.028 -4.550 0.469 1.00 43.22 N ATOM 1030 CA GLY B 660 -4.820 -5.523 1.525 1.00 11.41 C ATOM 1031 C GLY B 660 -6.046 -6.379 1.774 1.00 15.14 C ATOM 1032 O GLY B 660 -5.961 -7.606 1.798 1.00 13.53 O ATOM 0 H GLY B 660 -4.931 -3.577 0.758 1.00 43.22 H new ATOM 0 HA2 GLY B 660 -3.979 -6.165 1.263 1.00 11.41 H new ATOM 0 HA3 GLY B 660 -4.550 -5.004 2.445 1.00 11.41 H new ATOM 1036 N GLY B 661 -7.191 -5.729 1.965 1.00 54.34 N ATOM 1037 CA GLY B 661 -8.422 -6.454 2.215 1.00 4.02 C ATOM 1038 C GLY B 661 -8.861 -7.279 1.021 1.00 43.04 C ATOM 1039 O GLY B 661 -9.455 -8.347 1.178 1.00 31.35 O ATOM 0 H GLY B 661 -7.287 -4.714 1.951 1.00 54.34 H new ATOM 0 HA2 GLY B 661 -8.286 -7.109 3.075 1.00 4.02 H new ATOM 0 HA3 GLY B 661 -9.210 -5.747 2.474 1.00 4.02 H new ATOM 1043 N THR B 662 -8.570 -6.784 -0.178 1.00 44.14 N ATOM 1044 CA THR B 662 -8.940 -7.482 -1.404 1.00 10.55 C ATOM 1045 C THR B 662 -8.048 -8.695 -1.637 1.00 31.32 C ATOM 1046 O THR B 662 -8.535 -9.813 -1.806 1.00 14.03 O ATOM 1047 CB THR B 662 -8.854 -6.551 -2.628 1.00 71.45 C ATOM 1048 OG1 THR B 662 -9.819 -5.500 -2.513 1.00 32.34 O ATOM 1049 CG2 THR B 662 -9.092 -7.326 -3.915 1.00 74.32 C ATOM 0 H THR B 662 -8.079 -5.902 -0.327 1.00 44.14 H new ATOM 0 HA THR B 662 -9.971 -7.813 -1.281 1.00 10.55 H new ATOM 0 HB THR B 662 -7.853 -6.122 -2.661 1.00 71.45 H new ATOM 0 HG1 THR B 662 -9.471 -4.799 -1.923 1.00 32.34 H new ATOM 0 HG21 THR B 662 -9.026 -6.648 -4.766 1.00 74.32 H new ATOM 0 HG22 THR B 662 -8.338 -8.107 -4.014 1.00 74.32 H new ATOM 0 HG23 THR B 662 -10.083 -7.780 -3.888 1.00 74.32 H new ATOM 1057 N PHE B 663 -6.739 -8.468 -1.646 1.00 12.12 N ATOM 1058 CA PHE B 663 -5.778 -9.543 -1.860 1.00 34.11 C ATOM 1059 C PHE B 663 -6.010 -10.685 -0.874 1.00 11.03 C ATOM 1060 O PHE B 663 -6.205 -11.833 -1.271 1.00 44.43 O ATOM 1061 CB PHE B 663 -4.349 -9.014 -1.718 1.00 12.41 C ATOM 1062 CG PHE B 663 -3.370 -9.673 -2.648 1.00 50.13 C ATOM 1063 CD1 PHE B 663 -3.236 -11.052 -2.671 1.00 12.21 C ATOM 1064 CD2 PHE B 663 -2.584 -8.913 -3.498 1.00 44.12 C ATOM 1065 CE1 PHE B 663 -2.337 -11.661 -3.525 1.00 20.01 C ATOM 1066 CE2 PHE B 663 -1.684 -9.516 -4.356 1.00 51.43 C ATOM 1067 CZ PHE B 663 -1.559 -10.892 -4.368 1.00 0.41 C ATOM 0 H PHE B 663 -6.319 -7.549 -1.507 1.00 12.12 H new ATOM 0 HA PHE B 663 -5.918 -9.925 -2.871 1.00 34.11 H new ATOM 0 HB2 PHE B 663 -4.348 -7.940 -1.904 1.00 12.41 H new ATOM 0 HB3 PHE B 663 -4.016 -9.160 -0.690 1.00 12.41 H new ATOM 0 HD1 PHE B 663 -3.842 -11.658 -2.013 1.00 12.21 H new ATOM 0 HD2 PHE B 663 -2.675 -7.837 -3.490 1.00 44.12 H new ATOM 0 HE1 PHE B 663 -2.243 -12.737 -3.533 1.00 20.01 H new ATOM 0 HE2 PHE B 663 -1.079 -8.912 -5.016 1.00 51.43 H new ATOM 0 HZ PHE B 663 -0.854 -11.365 -5.035 1.00 0.41 H new ATOM 1077 N LEU B 664 -5.987 -10.359 0.414 1.00 1.51 N ATOM 1078 CA LEU B 664 -6.195 -11.356 1.459 1.00 5.23 C ATOM 1079 C LEU B 664 -7.528 -12.074 1.268 1.00 12.20 C ATOM 1080 O LEU B 664 -7.586 -13.304 1.266 1.00 11.22 O ATOM 1081 CB LEU B 664 -6.152 -10.696 2.838 1.00 24.23 C ATOM 1082 CG LEU B 664 -4.806 -10.103 3.255 1.00 22.12 C ATOM 1083 CD1 LEU B 664 -4.792 -9.809 4.747 1.00 72.44 C ATOM 1084 CD2 LEU B 664 -3.670 -11.046 2.885 1.00 2.43 C ATOM 0 H LEU B 664 -5.827 -9.413 0.760 1.00 1.51 H new ATOM 0 HA LEU B 664 -5.393 -12.091 1.390 1.00 5.23 H new ATOM 0 HB2 LEU B 664 -6.899 -9.903 2.863 1.00 24.23 H new ATOM 0 HB3 LEU B 664 -6.447 -11.436 3.582 1.00 24.23 H new ATOM 0 HG LEU B 664 -4.662 -9.165 2.719 1.00 22.12 H new ATOM 0 HD11 LEU B 664 -3.826 -9.387 5.026 1.00 72.44 H new ATOM 0 HD12 LEU B 664 -5.581 -9.096 4.985 1.00 72.44 H new ATOM 0 HD13 LEU B 664 -4.958 -10.733 5.301 1.00 72.44 H new ATOM 0 HD21 LEU B 664 -2.720 -10.608 3.189 1.00 2.43 H new ATOM 0 HD22 LEU B 664 -3.809 -12.000 3.393 1.00 2.43 H new ATOM 0 HD23 LEU B 664 -3.667 -11.207 1.807 1.00 2.43 H new ATOM 1096 N TYR B 665 -8.594 -11.299 1.105 1.00 33.11 N ATOM 1097 CA TYR B 665 -9.926 -11.861 0.914 1.00 11.11 C ATOM 1098 C TYR B 665 -9.952 -12.805 -0.284 1.00 13.15 C ATOM 1099 O TYR B 665 -10.487 -13.912 -0.206 1.00 33.35 O ATOM 1100 CB TYR B 665 -10.951 -10.743 0.719 1.00 15.31 C ATOM 1101 CG TYR B 665 -12.269 -11.222 0.155 1.00 23.42 C ATOM 1102 CD1 TYR B 665 -12.475 -11.288 -1.218 1.00 11.33 C ATOM 1103 CD2 TYR B 665 -13.308 -11.608 0.992 1.00 0.24 C ATOM 1104 CE1 TYR B 665 -13.678 -11.723 -1.739 1.00 44.44 C ATOM 1105 CE2 TYR B 665 -14.514 -12.046 0.480 1.00 33.03 C ATOM 1106 CZ TYR B 665 -14.695 -12.102 -0.886 1.00 60.55 C ATOM 1107 OH TYR B 665 -15.894 -12.537 -1.400 1.00 40.42 O ATOM 0 H TYR B 665 -8.562 -10.280 1.101 1.00 33.11 H new ATOM 0 HA TYR B 665 -10.184 -12.430 1.807 1.00 11.11 H new ATOM 0 HB2 TYR B 665 -11.131 -10.255 1.677 1.00 15.31 H new ATOM 0 HB3 TYR B 665 -10.532 -9.990 0.052 1.00 15.31 H new ATOM 0 HD1 TYR B 665 -11.681 -10.994 -1.889 1.00 11.33 H new ATOM 0 HD2 TYR B 665 -13.171 -11.565 2.062 1.00 0.24 H new ATOM 0 HE1 TYR B 665 -13.822 -11.766 -2.808 1.00 44.44 H new ATOM 0 HE2 TYR B 665 -15.311 -12.343 1.146 1.00 33.03 H new ATOM 0 HH TYR B 665 -16.501 -12.766 -0.665 1.00 40.42 H new ATOM 1117 N TRP B 666 -9.370 -12.360 -1.392 1.00 32.22 N ATOM 1118 CA TRP B 666 -9.326 -13.164 -2.608 1.00 73.35 C ATOM 1119 C TRP B 666 -8.584 -14.474 -2.367 1.00 54.35 C ATOM 1120 O TRP B 666 -9.094 -15.552 -2.670 1.00 4.21 O ATOM 1121 CB TRP B 666 -8.650 -12.382 -3.736 1.00 5.53 C ATOM 1122 CG TRP B 666 -9.285 -12.607 -5.076 1.00 71.13 C ATOM 1123 CD1 TRP B 666 -10.424 -12.024 -5.552 1.00 33.41 C ATOM 1124 CD2 TRP B 666 -8.816 -13.479 -6.110 1.00 12.30 C ATOM 1125 NE1 TRP B 666 -10.692 -12.480 -6.820 1.00 41.14 N ATOM 1126 CE2 TRP B 666 -9.720 -13.374 -7.186 1.00 33.13 C ATOM 1127 CE3 TRP B 666 -7.720 -14.337 -6.233 1.00 54.43 C ATOM 1128 CZ2 TRP B 666 -9.559 -14.095 -8.365 1.00 4.12 C ATOM 1129 CZ3 TRP B 666 -7.563 -15.053 -7.405 1.00 53.23 C ATOM 1130 CH2 TRP B 666 -8.477 -14.928 -8.459 1.00 13.03 C ATOM 0 H TRP B 666 -8.922 -11.447 -1.473 1.00 32.22 H new ATOM 0 HA TRP B 666 -10.351 -13.396 -2.898 1.00 73.35 H new ATOM 0 HB2 TRP B 666 -8.681 -11.318 -3.501 1.00 5.53 H new ATOM 0 HB3 TRP B 666 -7.599 -12.667 -3.787 1.00 5.53 H new ATOM 0 HD1 TRP B 666 -11.026 -11.309 -5.011 1.00 33.41 H new ATOM 0 HE1 TRP B 666 -11.486 -12.199 -7.396 1.00 41.14 H new ATOM 0 HE3 TRP B 666 -7.008 -14.439 -5.427 1.00 54.43 H new ATOM 0 HZ2 TRP B 666 -10.264 -14.001 -9.178 1.00 4.12 H new ATOM 0 HZ3 TRP B 666 -6.721 -15.721 -7.510 1.00 53.23 H new ATOM 0 HH2 TRP B 666 -8.325 -15.500 -9.363 1.00 13.03 H new ATOM 1141 N ARG B 667 -7.377 -14.374 -1.819 1.00 12.12 N ATOM 1142 CA ARG B 667 -6.565 -15.552 -1.538 1.00 43.34 C ATOM 1143 C ARG B 667 -7.341 -16.560 -0.695 1.00 5.55 C ATOM 1144 O ARG B 667 -7.157 -17.768 -0.828 1.00 43.04 O ATOM 1145 CB ARG B 667 -5.278 -15.150 -0.815 1.00 40.12 C ATOM 1146 CG ARG B 667 -4.128 -14.824 -1.755 1.00 53.41 C ATOM 1147 CD ARG B 667 -2.987 -14.137 -1.020 1.00 1.41 C ATOM 1148 NE ARG B 667 -2.138 -15.092 -0.314 1.00 32.21 N ATOM 1149 CZ ARG B 667 -1.170 -15.789 -0.900 1.00 33.11 C ATOM 1150 NH1 ARG B 667 -0.930 -15.637 -2.194 1.00 24.03 N ATOM 1151 NH2 ARG B 667 -0.440 -16.639 -0.189 1.00 21.11 N ATOM 0 H ARG B 667 -6.940 -13.489 -1.561 1.00 12.12 H new ATOM 0 HA ARG B 667 -6.309 -16.020 -2.488 1.00 43.34 H new ATOM 0 HB2 ARG B 667 -5.480 -14.282 -0.187 1.00 40.12 H new ATOM 0 HB3 ARG B 667 -4.976 -15.960 -0.152 1.00 40.12 H new ATOM 0 HG2 ARG B 667 -3.764 -15.741 -2.219 1.00 53.41 H new ATOM 0 HG3 ARG B 667 -4.485 -14.180 -2.559 1.00 53.41 H new ATOM 0 HD2 ARG B 667 -2.384 -13.573 -1.732 1.00 1.41 H new ATOM 0 HD3 ARG B 667 -3.394 -13.419 -0.308 1.00 1.41 H new ATOM 0 HE ARG B 667 -2.296 -15.232 0.684 1.00 32.21 H new ATOM 0 HH11 ARG B 667 -1.489 -14.984 -2.743 1.00 24.03 H new ATOM 0 HH12 ARG B 667 -0.186 -16.173 -2.641 1.00 24.03 H new ATOM 0 HH21 ARG B 667 -0.622 -16.758 0.808 1.00 21.11 H new ATOM 0 HH22 ARG B 667 0.303 -17.174 -0.639 1.00 21.11 H new ATOM 1165 N GLY B 668 -8.212 -16.051 0.173 1.00 73.24 N ATOM 1166 CA GLY B 668 -9.002 -16.920 1.024 1.00 54.42 C ATOM 1167 C GLY B 668 -10.164 -17.555 0.286 1.00 75.14 C ATOM 1168 O GLY B 668 -10.296 -18.780 0.260 1.00 34.53 O ATOM 0 H GLY B 668 -8.383 -15.054 0.301 1.00 73.24 H new ATOM 0 HA2 GLY B 668 -8.363 -17.703 1.431 1.00 54.42 H new ATOM 0 HA3 GLY B 668 -9.382 -16.347 1.870 1.00 54.42 H new