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= -1.91 (180deg=-4!) USER MOD Single : A 662 THR OG1 : rot 80:sc= 1.16 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 27:sc= 0.0894 USER MOD Single : B 641 HIS : no HD1:sc= -0.966 K(o=-0.97,f=-1.6) USER MOD Single : B 643 THR OG1 : rot 87:sc= 0.374 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 69:sc= 0.478 USER MOD Single : B 657 MET CE :methyl -112:sc= -0.305 (180deg=-4.07!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.86 (180deg=-3.9!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.12 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 4.995 4.476 0.585 1.00 62.53 N ATOM 261 CA VAL A 654 6.002 3.438 0.776 1.00 20.42 C ATOM 262 C VAL A 654 5.353 2.079 1.009 1.00 50.21 C ATOM 263 O VAL A 654 5.860 1.052 0.555 1.00 11.23 O ATOM 264 CB VAL A 654 6.925 3.765 1.964 1.00 14.12 C ATOM 265 CG1 VAL A 654 7.947 2.656 2.167 1.00 21.33 C ATOM 266 CG2 VAL A 654 7.614 5.104 1.751 1.00 63.53 C ATOM 0 HA VAL A 654 6.596 3.401 -0.137 1.00 20.42 H new ATOM 0 HB VAL A 654 6.317 3.835 2.866 1.00 14.12 H new ATOM 0 HG11 VAL A 654 8.591 2.904 3.011 1.00 21.33 H new ATOM 0 HG12 VAL A 654 7.430 1.718 2.369 1.00 21.33 H new ATOM 0 HG13 VAL A 654 8.553 2.551 1.267 1.00 21.33 H new ATOM 0 HG21 VAL A 654 8.262 5.319 2.600 1.00 63.53 H new ATOM 0 HG22 VAL A 654 8.211 5.065 0.840 1.00 63.53 H new ATOM 0 HG23 VAL A 654 6.863 5.889 1.660 1.00 63.53 H new ATOM 276 N ILE A 655 4.230 2.080 1.718 1.00 2.40 N ATOM 277 CA ILE A 655 3.510 0.847 2.010 1.00 51.33 C ATOM 278 C ILE A 655 2.926 0.237 0.741 1.00 61.43 C ATOM 279 O ILE A 655 3.149 -0.937 0.443 1.00 31.04 O ATOM 280 CB ILE A 655 2.374 1.083 3.022 1.00 33.43 C ATOM 281 CG1 ILE A 655 2.947 1.504 4.378 1.00 61.45 C ATOM 282 CG2 ILE A 655 1.523 -0.170 3.167 1.00 52.23 C ATOM 283 CD1 ILE A 655 1.991 2.328 5.210 1.00 25.11 C ATOM 0 H ILE A 655 3.799 2.921 2.101 1.00 2.40 H new ATOM 0 HA ILE A 655 4.233 0.156 2.443 1.00 51.33 H new ATOM 0 HB ILE A 655 1.740 1.888 2.651 1.00 33.43 H new ATOM 0 HG12 ILE A 655 3.226 0.611 4.938 1.00 61.45 H new ATOM 0 HG13 ILE A 655 3.860 2.077 4.215 1.00 61.45 H new ATOM 0 HG21 ILE A 655 0.725 0.014 3.886 1.00 52.23 H new ATOM 0 HG22 ILE A 655 1.089 -0.429 2.201 1.00 52.23 H new ATOM 0 HG23 ILE A 655 2.145 -0.994 3.518 1.00 52.23 H new ATOM 0 HD11 ILE A 655 2.465 2.590 6.156 1.00 25.11 H new ATOM 0 HD12 ILE A 655 1.731 3.239 4.670 1.00 25.11 H new ATOM 0 HD13 ILE A 655 1.087 1.751 5.404 1.00 25.11 H new ATOM 295 N PHE A 656 2.178 1.043 -0.006 1.00 64.11 N ATOM 296 CA PHE A 656 1.562 0.584 -1.245 1.00 44.33 C ATOM 297 C PHE A 656 2.619 0.090 -2.228 1.00 51.10 C ATOM 298 O PHE A 656 2.429 -0.920 -2.906 1.00 73.11 O ATOM 299 CB PHE A 656 0.744 1.709 -1.881 1.00 14.11 C ATOM 300 CG PHE A 656 0.332 1.425 -3.297 1.00 34.14 C ATOM 301 CD1 PHE A 656 -0.088 0.158 -3.669 1.00 60.40 C ATOM 302 CD2 PHE A 656 0.364 2.425 -4.256 1.00 60.02 C ATOM 303 CE1 PHE A 656 -0.468 -0.107 -4.971 1.00 24.35 C ATOM 304 CE2 PHE A 656 -0.016 2.166 -5.559 1.00 52.10 C ATOM 305 CZ PHE A 656 -0.431 0.899 -5.918 1.00 71.42 C ATOM 0 H PHE A 656 1.984 2.017 0.226 1.00 64.11 H new ATOM 0 HA PHE A 656 0.898 -0.247 -1.005 1.00 44.33 H new ATOM 0 HB2 PHE A 656 -0.148 1.883 -1.280 1.00 14.11 H new ATOM 0 HB3 PHE A 656 1.328 2.629 -1.859 1.00 14.11 H new ATOM 0 HD1 PHE A 656 -0.119 -0.632 -2.933 1.00 60.40 H new ATOM 0 HD2 PHE A 656 0.690 3.418 -3.982 1.00 60.02 H new ATOM 0 HE1 PHE A 656 -0.793 -1.099 -5.248 1.00 24.35 H new ATOM 0 HE2 PHE A 656 0.012 2.954 -6.297 1.00 52.10 H new ATOM 0 HZ PHE A 656 -0.726 0.695 -6.937 1.00 71.42 H new ATOM 315 N MET A 657 3.734 0.811 -2.300 1.00 4.42 N ATOM 316 CA MET A 657 4.822 0.447 -3.200 1.00 21.23 C ATOM 317 C MET A 657 5.538 -0.807 -2.708 1.00 13.34 C ATOM 318 O MET A 657 5.664 -1.788 -3.439 1.00 42.31 O ATOM 319 CB MET A 657 5.817 1.602 -3.323 1.00 62.53 C ATOM 320 CG MET A 657 5.247 2.824 -4.023 1.00 43.03 C ATOM 321 SD MET A 657 6.516 3.815 -4.836 1.00 12.33 S ATOM 322 CE MET A 657 7.334 4.545 -3.419 1.00 63.14 C ATOM 0 H MET A 657 3.907 1.650 -1.746 1.00 4.42 H new ATOM 0 HA MET A 657 4.395 0.238 -4.181 1.00 21.23 H new ATOM 0 HB2 MET A 657 6.153 1.888 -2.327 1.00 62.53 H new ATOM 0 HB3 MET A 657 6.695 1.257 -3.869 1.00 62.53 H new ATOM 0 HG2 MET A 657 4.512 2.505 -4.762 1.00 43.03 H new ATOM 0 HG3 MET A 657 4.720 3.442 -3.296 1.00 43.03 H new ATOM 0 HE1 MET A 657 8.146 5.188 -3.759 1.00 63.14 H new ATOM 0 HE2 MET A 657 6.617 5.137 -2.850 1.00 63.14 H new ATOM 0 HE3 MET A 657 7.737 3.755 -2.785 1.00 63.14 H new ATOM 332 N MET A 658 6.005 -0.767 -1.464 1.00 23.22 N ATOM 333 CA MET A 658 6.708 -1.900 -0.875 1.00 12.51 C ATOM 334 C MET A 658 5.837 -3.152 -0.901 1.00 53.31 C ATOM 335 O MET A 658 6.255 -4.201 -1.392 1.00 0.41 O ATOM 336 CB MET A 658 7.119 -1.581 0.564 1.00 51.11 C ATOM 337 CG MET A 658 8.329 -0.666 0.661 1.00 62.44 C ATOM 338 SD MET A 658 9.098 -0.701 2.291 1.00 21.34 S ATOM 339 CE MET A 658 7.653 -0.625 3.347 1.00 11.40 C ATOM 0 H MET A 658 5.909 0.038 -0.845 1.00 23.22 H new ATOM 0 HA MET A 658 7.603 -2.088 -1.468 1.00 12.51 H new ATOM 0 HB2 MET A 658 6.279 -1.115 1.078 1.00 51.11 H new ATOM 0 HB3 MET A 658 7.335 -2.513 1.087 1.00 51.11 H new ATOM 0 HG2 MET A 658 9.063 -0.960 -0.089 1.00 62.44 H new ATOM 0 HG3 MET A 658 8.027 0.355 0.428 1.00 62.44 H new ATOM 0 HE1 MET A 658 7.900 -0.090 4.264 1.00 11.40 H new ATOM 0 HE2 MET A 658 6.850 -0.103 2.827 1.00 11.40 H new ATOM 0 HE3 MET A 658 7.329 -1.636 3.593 1.00 11.40 H new ATOM 349 N LEU A 659 4.625 -3.035 -0.368 1.00 60.35 N ATOM 350 CA LEU A 659 3.695 -4.158 -0.330 1.00 52.14 C ATOM 351 C LEU A 659 3.475 -4.732 -1.726 1.00 3.54 C ATOM 352 O LEU A 659 3.564 -5.941 -1.934 1.00 32.21 O ATOM 353 CB LEU A 659 2.358 -3.719 0.270 1.00 62.51 C ATOM 354 CG LEU A 659 2.355 -3.445 1.774 1.00 14.12 C ATOM 355 CD1 LEU A 659 0.943 -3.166 2.264 1.00 1.52 C ATOM 356 CD2 LEU A 659 2.963 -4.617 2.532 1.00 20.25 C ATOM 0 H LEU A 659 4.264 -2.174 0.043 1.00 60.35 H new ATOM 0 HA LEU A 659 4.130 -4.936 0.298 1.00 52.14 H new ATOM 0 HB2 LEU A 659 2.031 -2.815 -0.244 1.00 62.51 H new ATOM 0 HB3 LEU A 659 1.617 -4.491 0.060 1.00 62.51 H new ATOM 0 HG LEU A 659 2.964 -2.561 1.963 1.00 14.12 H new ATOM 0 HD11 LEU A 659 0.962 -2.973 3.337 1.00 1.52 H new ATOM 0 HD12 LEU A 659 0.544 -2.294 1.746 1.00 1.52 H new ATOM 0 HD13 LEU A 659 0.310 -4.030 2.061 1.00 1.52 H new ATOM 0 HD21 LEU A 659 2.952 -4.404 3.601 1.00 20.25 H new ATOM 0 HD22 LEU A 659 2.382 -5.518 2.336 1.00 20.25 H new ATOM 0 HD23 LEU A 659 3.991 -4.769 2.203 1.00 20.25 H new ATOM 368 N GLY A 660 3.188 -3.853 -2.682 1.00 71.02 N ATOM 369 CA GLY A 660 2.962 -4.290 -4.047 1.00 25.21 C ATOM 370 C GLY A 660 4.173 -4.979 -4.643 1.00 42.14 C ATOM 371 O GLY A 660 4.071 -6.091 -5.162 1.00 11.14 O ATOM 0 H GLY A 660 3.108 -2.847 -2.535 1.00 71.02 H new ATOM 0 HA2 GLY A 660 2.112 -4.972 -4.071 1.00 25.21 H new ATOM 0 HA3 GLY A 660 2.698 -3.429 -4.662 1.00 25.21 H new ATOM 375 N GLY A 661 5.324 -4.319 -4.571 1.00 73.41 N ATOM 376 CA GLY A 661 6.543 -4.890 -5.114 1.00 71.21 C ATOM 377 C GLY A 661 6.993 -6.123 -4.356 1.00 41.43 C ATOM 378 O GLY A 661 7.583 -7.036 -4.934 1.00 52.23 O ATOM 0 H GLY A 661 5.435 -3.398 -4.146 1.00 73.41 H new ATOM 0 HA2 GLY A 661 6.385 -5.149 -6.161 1.00 71.21 H new ATOM 0 HA3 GLY A 661 7.335 -4.141 -5.087 1.00 71.21 H new ATOM 382 N THR A 662 6.714 -6.152 -3.056 1.00 61.35 N ATOM 383 CA THR A 662 7.096 -7.280 -2.217 1.00 44.43 C ATOM 384 C THR A 662 6.213 -8.493 -2.491 1.00 25.22 C ATOM 385 O THR A 662 6.710 -9.591 -2.746 1.00 21.45 O ATOM 386 CB THR A 662 7.008 -6.924 -0.721 1.00 71.04 C ATOM 387 OG1 THR A 662 7.990 -5.934 -0.396 1.00 30.44 O ATOM 388 CG2 THR A 662 7.220 -8.158 0.143 1.00 61.21 C ATOM 0 H THR A 662 6.224 -5.406 -2.562 1.00 61.35 H new ATOM 0 HA THR A 662 8.129 -7.522 -2.465 1.00 44.43 H new ATOM 0 HB THR A 662 6.012 -6.528 -0.522 1.00 71.04 H new ATOM 0 HG1 THR A 662 7.666 -5.050 -0.669 1.00 30.44 H new ATOM 0 HG21 THR A 662 7.153 -7.881 1.195 1.00 61.21 H new ATOM 0 HG22 THR A 662 6.454 -8.899 -0.087 1.00 61.21 H new ATOM 0 HG23 THR A 662 8.205 -8.579 -0.060 1.00 61.21 H new ATOM 396 N PHE A 663 4.901 -8.287 -2.439 1.00 53.33 N ATOM 397 CA PHE A 663 3.949 -9.364 -2.681 1.00 41.45 C ATOM 398 C PHE A 663 4.196 -10.013 -4.040 1.00 5.12 C ATOM 399 O PHE A 663 4.379 -11.227 -4.138 1.00 42.42 O ATOM 400 CB PHE A 663 2.516 -8.833 -2.610 1.00 1.14 C ATOM 401 CG PHE A 663 1.531 -9.832 -2.075 1.00 1.01 C ATOM 402 CD1 PHE A 663 1.430 -11.094 -2.638 1.00 44.43 C ATOM 403 CD2 PHE A 663 0.707 -9.510 -1.009 1.00 12.23 C ATOM 404 CE1 PHE A 663 0.524 -12.016 -2.148 1.00 22.32 C ATOM 405 CE2 PHE A 663 -0.201 -10.428 -0.514 1.00 71.12 C ATOM 406 CZ PHE A 663 -0.291 -11.682 -1.084 1.00 45.54 C ATOM 0 H PHE A 663 4.473 -7.384 -2.232 1.00 53.33 H new ATOM 0 HA PHE A 663 4.088 -10.118 -1.907 1.00 41.45 H new ATOM 0 HB2 PHE A 663 2.498 -7.944 -1.980 1.00 1.14 H new ATOM 0 HB3 PHE A 663 2.202 -8.524 -3.607 1.00 1.14 H new ATOM 0 HD1 PHE A 663 2.066 -11.360 -3.469 1.00 44.43 H new ATOM 0 HD2 PHE A 663 0.775 -8.530 -0.559 1.00 12.23 H new ATOM 0 HE1 PHE A 663 0.454 -12.996 -2.596 1.00 22.32 H new ATOM 0 HE2 PHE A 663 -0.839 -10.164 0.317 1.00 71.12 H new ATOM 0 HZ PHE A 663 -0.998 -12.401 -0.698 1.00 45.54 H new ATOM 416 N LEU A 664 4.198 -9.196 -5.087 1.00 3.02 N ATOM 417 CA LEU A 664 4.421 -9.688 -6.443 1.00 12.15 C ATOM 418 C LEU A 664 5.762 -10.408 -6.546 1.00 43.31 C ATOM 419 O LEU A 664 5.843 -11.517 -7.075 1.00 73.40 O ATOM 420 CB LEU A 664 4.372 -8.530 -7.441 1.00 71.14 C ATOM 421 CG LEU A 664 3.026 -7.820 -7.580 1.00 22.21 C ATOM 422 CD1 LEU A 664 3.013 -6.936 -8.817 1.00 22.41 C ATOM 423 CD2 LEU A 664 1.891 -8.832 -7.634 1.00 34.11 C ATOM 0 H LEU A 664 4.048 -8.189 -5.024 1.00 3.02 H new ATOM 0 HA LEU A 664 3.629 -10.398 -6.681 1.00 12.15 H new ATOM 0 HB2 LEU A 664 5.120 -7.793 -7.149 1.00 71.14 H new ATOM 0 HB3 LEU A 664 4.663 -8.909 -8.421 1.00 71.14 H new ATOM 0 HG LEU A 664 2.880 -7.187 -6.705 1.00 22.21 H new ATOM 0 HD11 LEU A 664 2.046 -6.439 -8.899 1.00 22.41 H new ATOM 0 HD12 LEU A 664 3.801 -6.187 -8.737 1.00 22.41 H new ATOM 0 HD13 LEU A 664 3.183 -7.548 -9.703 1.00 22.41 H new ATOM 0 HD21 LEU A 664 0.940 -8.308 -7.733 1.00 34.11 H new ATOM 0 HD22 LEU A 664 2.032 -9.492 -8.490 1.00 34.11 H new ATOM 0 HD23 LEU A 664 1.886 -9.422 -6.718 1.00 34.11 H new ATOM 435 N TYR A 665 6.811 -9.772 -6.035 1.00 3.54 N ATOM 436 CA TYR A 665 8.148 -10.351 -6.070 1.00 13.23 C ATOM 437 C TYR A 665 8.178 -11.695 -5.348 1.00 42.31 C ATOM 438 O TYR A 665 8.698 -12.681 -5.871 1.00 4.31 O ATOM 439 CB TYR A 665 9.157 -9.395 -5.433 1.00 21.32 C ATOM 440 CG TYR A 665 10.468 -10.054 -5.069 1.00 32.30 C ATOM 441 CD1 TYR A 665 10.651 -10.641 -3.823 1.00 13.45 C ATOM 442 CD2 TYR A 665 11.525 -10.089 -5.969 1.00 64.50 C ATOM 443 CE1 TYR A 665 11.847 -11.243 -3.485 1.00 64.23 C ATOM 444 CE2 TYR A 665 12.725 -10.690 -5.642 1.00 42.11 C ATOM 445 CZ TYR A 665 12.881 -11.265 -4.398 1.00 74.34 C ATOM 446 OH TYR A 665 14.075 -11.864 -4.067 1.00 2.41 O ATOM 0 H TYR A 665 6.760 -8.855 -5.592 1.00 3.54 H new ATOM 0 HA TYR A 665 8.419 -10.513 -7.113 1.00 13.23 H new ATOM 0 HB2 TYR A 665 9.352 -8.573 -6.122 1.00 21.32 H new ATOM 0 HB3 TYR A 665 8.717 -8.960 -4.536 1.00 21.32 H new ATOM 0 HD1 TYR A 665 9.843 -10.626 -3.106 1.00 13.45 H new ATOM 0 HD2 TYR A 665 11.407 -9.638 -6.943 1.00 64.50 H new ATOM 0 HE1 TYR A 665 11.972 -11.694 -2.512 1.00 64.23 H new ATOM 0 HE2 TYR A 665 13.536 -10.710 -6.356 1.00 42.11 H new ATOM 0 HH TYR A 665 14.697 -11.793 -4.821 1.00 2.41 H new ATOM 456 N TRP A 666 7.616 -11.726 -4.146 1.00 30.32 N ATOM 457 CA TRP A 666 7.578 -12.948 -3.351 1.00 51.23 C ATOM 458 C TRP A 666 6.866 -14.066 -4.106 1.00 21.00 C ATOM 459 O TRP A 666 7.398 -15.168 -4.248 1.00 64.23 O ATOM 460 CB TRP A 666 6.876 -12.692 -2.016 1.00 61.54 C ATOM 461 CG TRP A 666 7.461 -13.475 -0.879 1.00 2.50 C ATOM 462 CD1 TRP A 666 8.513 -13.110 -0.088 1.00 10.21 C ATOM 463 CD2 TRP A 666 7.027 -14.755 -0.408 1.00 41.03 C ATOM 464 NE1 TRP A 666 8.759 -14.087 0.847 1.00 3.22 N ATOM 465 CE2 TRP A 666 7.860 -15.106 0.673 1.00 24.12 C ATOM 466 CE3 TRP A 666 6.014 -15.638 -0.792 1.00 54.54 C ATOM 467 CZ2 TRP A 666 7.711 -16.302 1.369 1.00 51.40 C ATOM 468 CZ3 TRP A 666 5.868 -16.825 -0.099 1.00 2.22 C ATOM 469 CH2 TRP A 666 6.712 -17.149 0.972 1.00 22.54 C ATOM 0 H TRP A 666 7.180 -10.919 -3.700 1.00 30.32 H new ATOM 0 HA TRP A 666 8.605 -13.259 -3.160 1.00 51.23 H new ATOM 0 HB2 TRP A 666 6.931 -11.629 -1.782 1.00 61.54 H new ATOM 0 HB3 TRP A 666 5.820 -12.942 -2.115 1.00 61.54 H new ATOM 0 HD1 TRP A 666 9.070 -12.189 -0.183 1.00 10.21 H new ATOM 0 HE1 TRP A 666 9.492 -14.058 1.556 1.00 3.22 H new ATOM 0 HE3 TRP A 666 5.357 -15.397 -1.615 1.00 54.54 H new ATOM 0 HZ2 TRP A 666 8.361 -16.553 2.194 1.00 51.40 H new ATOM 0 HZ3 TRP A 666 5.089 -17.515 -0.388 1.00 2.22 H new ATOM 0 HH2 TRP A 666 6.571 -18.084 1.494 1.00 22.54 H new ATOM 710 N THR B 640 -7.605 25.677 1.351 1.00 33.11 N ATOM 711 CA THR B 640 -7.754 25.318 -0.054 1.00 13.33 C ATOM 712 C THR B 640 -6.846 24.151 -0.422 1.00 71.24 C ATOM 713 O THR B 640 -7.290 23.166 -1.011 1.00 1.34 O ATOM 714 CB THR B 640 -7.438 26.510 -0.976 1.00 35.24 C ATOM 715 OG1 THR B 640 -8.284 27.619 -0.649 1.00 32.53 O ATOM 716 CG2 THR B 640 -7.631 26.132 -2.436 1.00 3.45 C ATOM 0 HA THR B 640 -8.794 25.025 -0.196 1.00 13.33 H new ATOM 0 HB THR B 640 -6.396 26.791 -0.826 1.00 35.24 H new ATOM 0 HG1 THR B 640 -8.544 27.565 0.294 1.00 32.53 H new ATOM 0 HG21 THR B 640 -7.402 26.990 -3.067 1.00 3.45 H new ATOM 0 HG22 THR B 640 -6.965 25.307 -2.689 1.00 3.45 H new ATOM 0 HG23 THR B 640 -8.665 25.827 -2.599 1.00 3.45 H new ATOM 724 N HIS B 641 -5.569 24.268 -0.070 1.00 51.25 N ATOM 725 CA HIS B 641 -4.597 23.220 -0.363 1.00 35.21 C ATOM 726 C HIS B 641 -4.933 21.939 0.394 1.00 12.41 C ATOM 727 O HIS B 641 -4.367 20.879 0.125 1.00 43.53 O ATOM 728 CB HIS B 641 -3.187 23.686 0.003 1.00 22.11 C ATOM 729 CG HIS B 641 -2.883 23.582 1.465 1.00 73.30 C ATOM 730 ND1 HIS B 641 -3.803 23.878 2.448 1.00 14.03 N ATOM 731 CD2 HIS B 641 -1.752 23.211 2.110 1.00 11.34 C ATOM 732 CE1 HIS B 641 -3.252 23.694 3.635 1.00 75.31 C ATOM 733 NE2 HIS B 641 -2.007 23.289 3.458 1.00 63.10 N ATOM 0 H HIS B 641 -5.184 25.077 0.418 1.00 51.25 H new ATOM 0 HA HIS B 641 -4.637 23.011 -1.432 1.00 35.21 H new ATOM 0 HB2 HIS B 641 -2.461 23.093 -0.554 1.00 22.11 H new ATOM 0 HB3 HIS B 641 -3.062 24.722 -0.313 1.00 22.11 H new ATOM 0 HD2 HIS B 641 -0.822 22.910 1.651 1.00 11.34 H new ATOM 0 HE1 HIS B 641 -3.737 23.848 4.588 1.00 75.31 H new ATOM 0 HE2 HIS B 641 -1.343 23.070 4.201 1.00 63.10 H new ATOM 741 N LEU B 642 -5.858 22.044 1.342 1.00 13.21 N ATOM 742 CA LEU B 642 -6.271 20.893 2.139 1.00 63.11 C ATOM 743 C LEU B 642 -7.079 19.911 1.299 1.00 45.52 C ATOM 744 O LEU B 642 -7.025 18.699 1.515 1.00 52.21 O ATOM 745 CB LEU B 642 -7.096 21.351 3.343 1.00 24.01 C ATOM 746 CG LEU B 642 -6.300 21.801 4.570 1.00 44.43 C ATOM 747 CD1 LEU B 642 -7.110 22.786 5.398 1.00 72.41 C ATOM 748 CD2 LEU B 642 -5.896 20.599 5.412 1.00 3.14 C ATOM 0 H LEU B 642 -6.336 22.914 1.578 1.00 13.21 H new ATOM 0 HA LEU B 642 -5.373 20.387 2.493 1.00 63.11 H new ATOM 0 HB2 LEU B 642 -7.736 22.175 3.027 1.00 24.01 H new ATOM 0 HB3 LEU B 642 -7.753 20.533 3.640 1.00 24.01 H new ATOM 0 HG LEU B 642 -5.394 22.302 4.230 1.00 44.43 H new ATOM 0 HD11 LEU B 642 -6.529 23.096 6.267 1.00 72.41 H new ATOM 0 HD12 LEU B 642 -7.350 23.660 4.792 1.00 72.41 H new ATOM 0 HD13 LEU B 642 -8.033 22.310 5.730 1.00 72.41 H new ATOM 0 HD21 LEU B 642 -5.331 20.937 6.281 1.00 3.14 H new ATOM 0 HD22 LEU B 642 -6.790 20.070 5.744 1.00 3.14 H new ATOM 0 HD23 LEU B 642 -5.278 19.928 4.815 1.00 3.14 H new ATOM 760 N THR B 643 -7.828 20.439 0.335 1.00 13.21 N ATOM 761 CA THR B 643 -8.647 19.609 -0.539 1.00 65.13 C ATOM 762 C THR B 643 -7.790 18.614 -1.314 1.00 34.43 C ATOM 763 O THR B 643 -8.012 17.405 -1.248 1.00 33.43 O ATOM 764 CB THR B 643 -9.448 20.465 -1.537 1.00 5.45 C ATOM 765 OG1 THR B 643 -9.895 21.669 -0.902 1.00 64.02 O ATOM 766 CG2 THR B 643 -10.646 19.694 -2.072 1.00 64.21 C ATOM 0 H THR B 643 -7.884 21.439 0.140 1.00 13.21 H new ATOM 0 HA THR B 643 -9.341 19.065 0.101 1.00 65.13 H new ATOM 0 HB THR B 643 -8.794 20.716 -2.372 1.00 5.45 H new ATOM 0 HG1 THR B 643 -9.198 22.354 -0.972 1.00 64.02 H new ATOM 0 HG21 THR B 643 -11.197 20.319 -2.775 1.00 64.21 H new ATOM 0 HG22 THR B 643 -10.302 18.793 -2.580 1.00 64.21 H new ATOM 0 HG23 THR B 643 -11.299 19.417 -1.245 1.00 64.21 H new ATOM 774 N MET B 644 -6.809 19.130 -2.049 1.00 15.33 N ATOM 775 CA MET B 644 -5.918 18.286 -2.834 1.00 62.13 C ATOM 776 C MET B 644 -5.123 17.347 -1.932 1.00 72.31 C ATOM 777 O MET B 644 -5.048 16.145 -2.184 1.00 3.31 O ATOM 778 CB MET B 644 -4.962 19.148 -3.662 1.00 4.22 C ATOM 779 CG MET B 644 -5.660 19.971 -4.733 1.00 33.34 C ATOM 780 SD MET B 644 -5.823 19.085 -6.294 1.00 43.11 S ATOM 781 CE MET B 644 -4.367 19.659 -7.163 1.00 64.23 C ATOM 0 H MET B 644 -6.612 20.129 -2.116 1.00 15.33 H new ATOM 0 HA MET B 644 -6.528 17.684 -3.507 1.00 62.13 H new ATOM 0 HB2 MET B 644 -4.420 19.819 -2.995 1.00 4.22 H new ATOM 0 HB3 MET B 644 -4.222 18.503 -4.136 1.00 4.22 H new ATOM 0 HG2 MET B 644 -6.650 20.258 -4.378 1.00 33.34 H new ATOM 0 HG3 MET B 644 -5.102 20.892 -4.899 1.00 33.34 H new ATOM 0 HE1 MET B 644 -4.327 19.198 -8.150 1.00 64.23 H new ATOM 0 HE2 MET B 644 -4.411 20.743 -7.271 1.00 64.23 H new ATOM 0 HE3 MET B 644 -3.475 19.386 -6.599 1.00 64.23 H new ATOM 791 N ALA B 645 -4.529 17.905 -0.882 1.00 12.12 N ATOM 792 CA ALA B 645 -3.742 17.118 0.057 1.00 55.44 C ATOM 793 C ALA B 645 -4.579 16.004 0.679 1.00 62.43 C ATOM 794 O ALA B 645 -4.113 14.874 0.832 1.00 33.34 O ATOM 795 CB ALA B 645 -3.164 18.013 1.144 1.00 24.51 C ATOM 0 H ALA B 645 -4.579 18.900 -0.661 1.00 12.12 H new ATOM 0 HA ALA B 645 -2.922 16.657 -0.494 1.00 55.44 H new ATOM 0 HB1 ALA B 645 -2.578 17.410 1.838 1.00 24.51 H new ATOM 0 HB2 ALA B 645 -2.523 18.769 0.690 1.00 24.51 H new ATOM 0 HB3 ALA B 645 -3.976 18.501 1.683 1.00 24.51 H new ATOM 801 N LEU B 646 -5.817 16.329 1.034 1.00 11.30 N ATOM 802 CA LEU B 646 -6.720 15.357 1.639 1.00 42.51 C ATOM 803 C LEU B 646 -6.979 14.190 0.689 1.00 14.22 C ATOM 804 O LEU B 646 -6.977 13.029 1.100 1.00 55.21 O ATOM 805 CB LEU B 646 -8.043 16.025 2.016 1.00 73.20 C ATOM 806 CG LEU B 646 -8.086 16.701 3.386 1.00 53.30 C ATOM 807 CD1 LEU B 646 -9.074 17.858 3.380 1.00 35.01 C ATOM 808 CD2 LEU B 646 -8.450 15.693 4.467 1.00 54.53 C ATOM 0 H LEU B 646 -6.218 17.259 0.913 1.00 11.30 H new ATOM 0 HA LEU B 646 -6.246 14.970 2.541 1.00 42.51 H new ATOM 0 HB2 LEU B 646 -8.280 16.771 1.257 1.00 73.20 H new ATOM 0 HB3 LEU B 646 -8.831 15.272 1.979 1.00 73.20 H new ATOM 0 HG LEU B 646 -7.095 17.097 3.605 1.00 53.30 H new ATOM 0 HD11 LEU B 646 -9.091 18.327 4.364 1.00 35.01 H new ATOM 0 HD12 LEU B 646 -8.770 18.592 2.633 1.00 35.01 H new ATOM 0 HD13 LEU B 646 -10.069 17.485 3.139 1.00 35.01 H new ATOM 0 HD21 LEU B 646 -8.476 16.192 5.436 1.00 54.53 H new ATOM 0 HD22 LEU B 646 -9.430 15.267 4.252 1.00 54.53 H new ATOM 0 HD23 LEU B 646 -7.705 14.897 4.488 1.00 54.53 H new ATOM 820 N THR B 647 -7.199 14.507 -0.583 1.00 52.22 N ATOM 821 CA THR B 647 -7.459 13.486 -1.590 1.00 73.01 C ATOM 822 C THR B 647 -6.282 12.523 -1.713 1.00 13.34 C ATOM 823 O THR B 647 -6.467 11.308 -1.779 1.00 65.20 O ATOM 824 CB THR B 647 -7.738 14.115 -2.968 1.00 12.20 C ATOM 825 OG1 THR B 647 -8.841 15.024 -2.876 1.00 60.24 O ATOM 826 CG2 THR B 647 -8.045 13.041 -4.000 1.00 65.54 C ATOM 0 H THR B 647 -7.202 15.462 -0.940 1.00 52.22 H new ATOM 0 HA THR B 647 -8.342 12.937 -1.263 1.00 73.01 H new ATOM 0 HB THR B 647 -6.846 14.656 -3.284 1.00 12.20 H new ATOM 0 HG1 THR B 647 -8.579 15.804 -2.344 1.00 60.24 H new ATOM 0 HG21 THR B 647 -8.239 13.509 -4.965 1.00 65.54 H new ATOM 0 HG22 THR B 647 -7.193 12.367 -4.088 1.00 65.54 H new ATOM 0 HG23 THR B 647 -8.924 12.477 -3.687 1.00 65.54 H new ATOM 834 N VAL B 648 -5.073 13.075 -1.742 1.00 13.30 N ATOM 835 CA VAL B 648 -3.866 12.264 -1.854 1.00 40.21 C ATOM 836 C VAL B 648 -3.747 11.290 -0.687 1.00 34.44 C ATOM 837 O VAL B 648 -3.539 10.094 -0.883 1.00 44.22 O ATOM 838 CB VAL B 648 -2.603 13.143 -1.907 1.00 2.24 C ATOM 839 CG1 VAL B 648 -1.351 12.279 -1.911 1.00 12.14 C ATOM 840 CG2 VAL B 648 -2.638 14.052 -3.126 1.00 74.23 C ATOM 0 H VAL B 648 -4.903 14.079 -1.690 1.00 13.30 H new ATOM 0 HA VAL B 648 -3.947 11.702 -2.784 1.00 40.21 H new ATOM 0 HB VAL B 648 -2.580 13.770 -1.016 1.00 2.24 H new ATOM 0 HG11 VAL B 648 -0.468 12.918 -1.949 1.00 12.14 H new ATOM 0 HG12 VAL B 648 -1.323 11.675 -1.004 1.00 12.14 H new ATOM 0 HG13 VAL B 648 -1.363 11.625 -2.783 1.00 12.14 H new ATOM 0 HG21 VAL B 648 -1.738 14.666 -3.148 1.00 74.23 H new ATOM 0 HG22 VAL B 648 -2.686 13.446 -4.031 1.00 74.23 H new ATOM 0 HG23 VAL B 648 -3.516 14.696 -3.074 1.00 74.23 H new ATOM 850 N ILE B 649 -3.881 11.813 0.528 1.00 31.23 N ATOM 851 CA ILE B 649 -3.789 10.990 1.727 1.00 52.52 C ATOM 852 C ILE B 649 -4.844 9.888 1.720 1.00 23.35 C ATOM 853 O ILE B 649 -4.535 8.717 1.931 1.00 74.13 O ATOM 854 CB ILE B 649 -3.955 11.835 3.004 1.00 71.51 C ATOM 855 CG1 ILE B 649 -2.855 12.895 3.086 1.00 22.10 C ATOM 856 CG2 ILE B 649 -3.930 10.943 4.236 1.00 1.52 C ATOM 857 CD1 ILE B 649 -2.978 13.802 4.290 1.00 4.03 C ATOM 0 H ILE B 649 -4.053 12.802 0.707 1.00 31.23 H new ATOM 0 HA ILE B 649 -2.796 10.540 1.725 1.00 52.52 H new ATOM 0 HB ILE B 649 -4.920 12.341 2.965 1.00 71.51 H new ATOM 0 HG12 ILE B 649 -1.885 12.399 3.113 1.00 22.10 H new ATOM 0 HG13 ILE B 649 -2.878 13.501 2.181 1.00 22.10 H new ATOM 0 HG21 ILE B 649 -4.048 11.555 5.130 1.00 1.52 H new ATOM 0 HG22 ILE B 649 -4.745 10.221 4.179 1.00 1.52 H new ATOM 0 HG23 ILE B 649 -2.979 10.413 4.282 1.00 1.52 H new ATOM 0 HD11 ILE B 649 -2.165 14.528 4.283 1.00 4.03 H new ATOM 0 HD12 ILE B 649 -3.933 14.326 4.255 1.00 4.03 H new ATOM 0 HD13 ILE B 649 -2.925 13.206 5.201 1.00 4.03 H new ATOM 869 N ALA B 650 -6.092 10.274 1.473 1.00 24.40 N ATOM 870 CA ALA B 650 -7.193 9.318 1.433 1.00 20.54 C ATOM 871 C ALA B 650 -6.976 8.277 0.341 1.00 52.53 C ATOM 872 O ALA B 650 -7.201 7.085 0.554 1.00 21.40 O ATOM 873 CB ALA B 650 -8.513 10.043 1.220 1.00 25.44 C ATOM 0 H ALA B 650 -6.366 11.241 1.298 1.00 24.40 H new ATOM 0 HA ALA B 650 -7.227 8.799 2.391 1.00 20.54 H new ATOM 0 HB1 ALA B 650 -9.326 9.318 1.192 1.00 25.44 H new ATOM 0 HB2 ALA B 650 -8.680 10.744 2.038 1.00 25.44 H new ATOM 0 HB3 ALA B 650 -8.481 10.588 0.277 1.00 25.44 H new ATOM 879 N GLY B 651 -6.540 8.733 -0.829 1.00 21.14 N ATOM 880 CA GLY B 651 -6.302 7.826 -1.937 1.00 34.23 C ATOM 881 C GLY B 651 -5.357 6.700 -1.571 1.00 32.20 C ATOM 882 O GLY B 651 -5.665 5.526 -1.786 1.00 25.23 O ATOM 0 H GLY B 651 -6.347 9.714 -1.030 1.00 21.14 H new ATOM 0 HA2 GLY B 651 -7.251 7.406 -2.269 1.00 34.23 H new ATOM 0 HA3 GLY B 651 -5.889 8.384 -2.777 1.00 34.23 H new ATOM 886 N LEU B 652 -4.202 7.055 -1.017 1.00 44.43 N ATOM 887 CA LEU B 652 -3.207 6.063 -0.622 1.00 12.13 C ATOM 888 C LEU B 652 -3.782 5.095 0.407 1.00 4.14 C ATOM 889 O LEU B 652 -3.695 3.877 0.245 1.00 13.12 O ATOM 890 CB LEU B 652 -1.969 6.755 -0.052 1.00 35.01 C ATOM 891 CG LEU B 652 -1.232 7.702 -1.000 1.00 34.22 C ATOM 892 CD1 LEU B 652 -0.134 8.451 -0.260 1.00 3.10 C ATOM 893 CD2 LEU B 652 -0.654 6.933 -2.179 1.00 55.42 C ATOM 0 H LEU B 652 -3.932 8.021 -0.831 1.00 44.43 H new ATOM 0 HA LEU B 652 -2.923 5.495 -1.508 1.00 12.13 H new ATOM 0 HB2 LEU B 652 -2.267 7.318 0.832 1.00 35.01 H new ATOM 0 HB3 LEU B 652 -1.269 5.988 0.280 1.00 35.01 H new ATOM 0 HG LEU B 652 -1.947 8.431 -1.382 1.00 34.22 H new ATOM 0 HD11 LEU B 652 0.379 9.120 -0.951 1.00 3.10 H new ATOM 0 HD12 LEU B 652 -0.573 9.033 0.550 1.00 3.10 H new ATOM 0 HD13 LEU B 652 0.580 7.737 0.152 1.00 3.10 H new ATOM 0 HD21 LEU B 652 -0.133 7.623 -2.843 1.00 55.42 H new ATOM 0 HD22 LEU B 652 0.046 6.181 -1.815 1.00 55.42 H new ATOM 0 HD23 LEU B 652 -1.461 6.443 -2.725 1.00 55.42 H new ATOM 905 N VAL B 653 -4.372 5.644 1.464 1.00 44.32 N ATOM 906 CA VAL B 653 -4.965 4.829 2.518 1.00 23.31 C ATOM 907 C VAL B 653 -5.947 3.816 1.942 1.00 53.20 C ATOM 908 O VAL B 653 -5.859 2.620 2.222 1.00 52.10 O ATOM 909 CB VAL B 653 -5.693 5.700 3.558 1.00 12.22 C ATOM 910 CG1 VAL B 653 -6.526 4.834 4.491 1.00 45.22 C ATOM 911 CG2 VAL B 653 -4.695 6.538 4.344 1.00 43.43 C ATOM 0 H VAL B 653 -4.452 6.650 1.613 1.00 44.32 H new ATOM 0 HA VAL B 653 -4.147 4.300 3.007 1.00 23.31 H new ATOM 0 HB VAL B 653 -6.366 6.377 3.032 1.00 12.22 H new ATOM 0 HG11 VAL B 653 -7.033 5.467 5.219 1.00 45.22 H new ATOM 0 HG12 VAL B 653 -7.266 4.283 3.911 1.00 45.22 H new ATOM 0 HG13 VAL B 653 -5.876 4.131 5.012 1.00 45.22 H new ATOM 0 HG21 VAL B 653 -5.227 7.147 5.074 1.00 43.43 H new ATOM 0 HG22 VAL B 653 -3.995 5.881 4.860 1.00 43.43 H new ATOM 0 HG23 VAL B 653 -4.147 7.187 3.661 1.00 43.43 H new ATOM 921 N VAL B 654 -6.885 4.301 1.134 1.00 64.21 N ATOM 922 CA VAL B 654 -7.884 3.437 0.516 1.00 33.35 C ATOM 923 C VAL B 654 -7.226 2.312 -0.272 1.00 60.34 C ATOM 924 O VAL B 654 -7.726 1.187 -0.303 1.00 75.41 O ATOM 925 CB VAL B 654 -8.811 4.234 -0.422 1.00 72.53 C ATOM 926 CG1 VAL B 654 -9.822 3.310 -1.082 1.00 3.42 C ATOM 927 CG2 VAL B 654 -9.511 5.348 0.341 1.00 64.34 C ATOM 0 H VAL B 654 -6.974 5.288 0.892 1.00 64.21 H new ATOM 0 HA VAL B 654 -8.477 3.010 1.324 1.00 33.35 H new ATOM 0 HB VAL B 654 -8.205 4.689 -1.205 1.00 72.53 H new ATOM 0 HG11 VAL B 654 -10.469 3.889 -1.741 1.00 3.42 H new ATOM 0 HG12 VAL B 654 -9.297 2.552 -1.663 1.00 3.42 H new ATOM 0 HG13 VAL B 654 -10.426 2.825 -0.315 1.00 3.42 H new ATOM 0 HG21 VAL B 654 -10.162 5.900 -0.337 1.00 64.34 H new ATOM 0 HG22 VAL B 654 -10.107 4.919 1.146 1.00 64.34 H new ATOM 0 HG23 VAL B 654 -8.767 6.024 0.761 1.00 64.34 H new ATOM 937 N ILE B 655 -6.101 2.621 -0.909 1.00 14.15 N ATOM 938 CA ILE B 655 -5.373 1.635 -1.696 1.00 63.45 C ATOM 939 C ILE B 655 -4.781 0.548 -0.805 1.00 63.12 C ATOM 940 O ILE B 655 -4.995 -0.642 -1.035 1.00 35.04 O ATOM 941 CB ILE B 655 -4.240 2.289 -2.511 1.00 4.53 C ATOM 942 CG1 ILE B 655 -4.820 3.244 -3.557 1.00 54.45 C ATOM 943 CG2 ILE B 655 -3.382 1.223 -3.176 1.00 42.30 C ATOM 944 CD1 ILE B 655 -3.871 4.350 -3.958 1.00 14.14 C ATOM 0 H ILE B 655 -5.674 3.547 -0.895 1.00 14.15 H new ATOM 0 HA ILE B 655 -6.091 1.187 -2.383 1.00 63.45 H new ATOM 0 HB ILE B 655 -3.609 2.863 -1.833 1.00 4.53 H new ATOM 0 HG12 ILE B 655 -5.096 2.674 -4.444 1.00 54.45 H new ATOM 0 HG13 ILE B 655 -5.736 3.687 -3.165 1.00 54.45 H new ATOM 0 HG21 ILE B 655 -2.586 1.701 -3.748 1.00 42.30 H new ATOM 0 HG22 ILE B 655 -2.944 0.580 -2.413 1.00 42.30 H new ATOM 0 HG23 ILE B 655 -4.000 0.624 -3.845 1.00 42.30 H new ATOM 0 HD11 ILE B 655 -4.349 4.988 -4.702 1.00 14.14 H new ATOM 0 HD12 ILE B 655 -3.614 4.945 -3.081 1.00 14.14 H new ATOM 0 HD13 ILE B 655 -2.965 3.916 -4.380 1.00 14.14 H new ATOM 956 N PHE B 656 -4.036 0.966 0.213 1.00 30.53 N ATOM 957 CA PHE B 656 -3.413 0.030 1.140 1.00 40.53 C ATOM 958 C PHE B 656 -4.464 -0.845 1.817 1.00 50.04 C ATOM 959 O PHE B 656 -4.257 -2.042 2.015 1.00 43.13 O ATOM 960 CB PHE B 656 -2.605 0.785 2.197 1.00 22.33 C ATOM 961 CG PHE B 656 -2.183 -0.072 3.356 1.00 42.42 C ATOM 962 CD1 PHE B 656 -1.747 -1.371 3.151 1.00 42.41 C ATOM 963 CD2 PHE B 656 -2.224 0.421 4.650 1.00 3.01 C ATOM 964 CE1 PHE B 656 -1.358 -2.163 4.216 1.00 4.30 C ATOM 965 CE2 PHE B 656 -1.837 -0.366 5.718 1.00 54.04 C ATOM 966 CZ PHE B 656 -1.404 -1.659 5.501 1.00 42.23 C ATOM 0 H PHE B 656 -3.849 1.948 0.417 1.00 30.53 H new ATOM 0 HA PHE B 656 -2.741 -0.612 0.571 1.00 40.53 H new ATOM 0 HB2 PHE B 656 -1.718 1.211 1.729 1.00 22.33 H new ATOM 0 HB3 PHE B 656 -3.200 1.619 2.570 1.00 22.33 H new ATOM 0 HD1 PHE B 656 -1.710 -1.770 2.148 1.00 42.41 H new ATOM 0 HD2 PHE B 656 -2.562 1.431 4.826 1.00 3.01 H new ATOM 0 HE1 PHE B 656 -1.019 -3.174 4.043 1.00 4.30 H new ATOM 0 HE2 PHE B 656 -1.873 0.030 6.722 1.00 54.04 H new ATOM 0 HZ PHE B 656 -1.102 -2.275 6.335 1.00 42.23 H new ATOM 976 N MET B 657 -5.592 -0.239 2.169 1.00 12.31 N ATOM 977 CA MET B 657 -6.676 -0.962 2.824 1.00 10.11 C ATOM 978 C MET B 657 -7.384 -1.887 1.839 1.00 43.33 C ATOM 979 O MET B 657 -7.504 -3.089 2.078 1.00 20.30 O ATOM 980 CB MET B 657 -7.681 0.020 3.430 1.00 73.43 C ATOM 981 CG MET B 657 -7.116 0.828 4.588 1.00 40.31 C ATOM 982 SD MET B 657 -8.390 1.366 5.746 1.00 45.04 S ATOM 983 CE MET B 657 -9.215 2.627 4.778 1.00 0.42 C ATOM 0 H MET B 657 -5.780 0.751 2.012 1.00 12.31 H new ATOM 0 HA MET B 657 -6.245 -1.568 3.621 1.00 10.11 H new ATOM 0 HB2 MET B 657 -8.023 0.704 2.653 1.00 73.43 H new ATOM 0 HB3 MET B 657 -8.555 -0.533 3.775 1.00 73.43 H new ATOM 0 HG2 MET B 657 -6.378 0.227 5.119 1.00 40.31 H new ATOM 0 HG3 MET B 657 -6.594 1.701 4.196 1.00 40.31 H new ATOM 0 HE1 MET B 657 -9.030 3.605 5.222 1.00 0.42 H new ATOM 0 HE2 MET B 657 -8.830 2.613 3.758 1.00 0.42 H new ATOM 0 HE3 MET B 657 -10.287 2.431 4.764 1.00 0.42 H new ATOM 993 N MET B 658 -7.852 -1.320 0.733 1.00 44.43 N ATOM 994 CA MET B 658 -8.547 -2.096 -0.288 1.00 1.34 C ATOM 995 C MET B 658 -7.670 -3.232 -0.800 1.00 61.33 C ATOM 996 O MET B 658 -8.080 -4.394 -0.806 1.00 21.53 O ATOM 997 CB MET B 658 -8.962 -1.193 -1.451 1.00 23.15 C ATOM 998 CG MET B 658 -10.179 -0.333 -1.151 1.00 41.51 C ATOM 999 SD MET B 658 -10.949 0.328 -2.642 1.00 32.22 S ATOM 1000 CE MET B 658 -9.506 0.858 -3.560 1.00 34.51 C ATOM 0 H MET B 658 -7.763 -0.326 0.520 1.00 44.43 H new ATOM 0 HA MET B 658 -9.440 -2.527 0.165 1.00 1.34 H new ATOM 0 HB2 MET B 658 -8.126 -0.545 -1.713 1.00 23.15 H new ATOM 0 HB3 MET B 658 -9.171 -1.812 -2.324 1.00 23.15 H new ATOM 0 HG2 MET B 658 -10.911 -0.925 -0.601 1.00 41.51 H new ATOM 0 HG3 MET B 658 -9.885 0.492 -0.503 1.00 41.51 H new ATOM 0 HE1 MET B 658 -9.758 1.732 -4.160 1.00 34.51 H new ATOM 0 HE2 MET B 658 -8.706 1.113 -2.865 1.00 34.51 H new ATOM 0 HE3 MET B 658 -9.175 0.052 -4.214 1.00 34.51 H new ATOM 1010 N LEU B 659 -6.459 -2.892 -1.229 1.00 61.30 N ATOM 1011 CA LEU B 659 -5.522 -3.884 -1.743 1.00 62.01 C ATOM 1012 C LEU B 659 -5.305 -5.004 -0.730 1.00 53.13 C ATOM 1013 O LEU B 659 -5.394 -6.185 -1.065 1.00 22.13 O ATOM 1014 CB LEU B 659 -4.185 -3.224 -2.085 1.00 14.20 C ATOM 1015 CG LEU B 659 -4.177 -2.326 -3.322 1.00 62.12 C ATOM 1016 CD1 LEU B 659 -2.764 -1.861 -3.635 1.00 21.20 C ATOM 1017 CD2 LEU B 659 -4.776 -3.058 -4.515 1.00 23.24 C ATOM 0 H LEU B 659 -6.103 -1.936 -1.231 1.00 61.30 H new ATOM 0 HA LEU B 659 -5.949 -4.315 -2.649 1.00 62.01 H new ATOM 0 HB2 LEU B 659 -3.866 -2.631 -1.228 1.00 14.20 H new ATOM 0 HB3 LEU B 659 -3.441 -4.008 -2.225 1.00 14.20 H new ATOM 0 HG LEU B 659 -4.788 -1.448 -3.114 1.00 62.12 H new ATOM 0 HD11 LEU B 659 -2.778 -1.223 -4.519 1.00 21.20 H new ATOM 0 HD12 LEU B 659 -2.370 -1.299 -2.788 1.00 21.20 H new ATOM 0 HD13 LEU B 659 -2.129 -2.727 -3.823 1.00 21.20 H new ATOM 0 HD21 LEU B 659 -4.763 -2.404 -5.387 1.00 23.24 H new ATOM 0 HD22 LEU B 659 -4.191 -3.954 -4.724 1.00 23.24 H new ATOM 0 HD23 LEU B 659 -5.804 -3.341 -4.289 1.00 23.24 H new ATOM 1029 N GLY B 660 -5.020 -4.625 0.513 1.00 22.30 N ATOM 1030 CA GLY B 660 -4.797 -5.608 1.556 1.00 61.32 C ATOM 1031 C GLY B 660 -6.009 -6.487 1.794 1.00 20.45 C ATOM 1032 O GLY B 660 -5.906 -7.712 1.788 1.00 1.41 O ATOM 0 H GLY B 660 -4.940 -3.654 0.815 1.00 22.30 H new ATOM 0 HA2 GLY B 660 -3.946 -6.233 1.286 1.00 61.32 H new ATOM 0 HA3 GLY B 660 -4.535 -5.097 2.483 1.00 61.32 H new ATOM 1036 N GLY B 661 -7.161 -5.858 2.006 1.00 12.15 N ATOM 1037 CA GLY B 661 -8.381 -6.606 2.246 1.00 74.30 C ATOM 1038 C GLY B 661 -8.824 -7.399 1.032 1.00 32.54 C ATOM 1039 O GLY B 661 -9.422 -8.467 1.162 1.00 74.11 O ATOM 0 H GLY B 661 -7.271 -4.844 2.016 1.00 12.15 H new ATOM 0 HA2 GLY B 661 -8.228 -7.286 3.084 1.00 74.30 H new ATOM 0 HA3 GLY B 661 -9.175 -5.917 2.536 1.00 74.30 H new ATOM 1043 N THR B 662 -8.532 -6.874 -0.154 1.00 32.51 N ATOM 1044 CA THR B 662 -8.906 -7.537 -1.396 1.00 1.00 C ATOM 1045 C THR B 662 -8.018 -8.746 -1.663 1.00 72.34 C ATOM 1046 O THR B 662 -8.508 -9.850 -1.903 1.00 13.11 O ATOM 1047 CB THR B 662 -8.817 -6.575 -2.596 1.00 22.13 C ATOM 1048 OG1 THR B 662 -9.803 -5.544 -2.471 1.00 12.22 O ATOM 1049 CG2 THR B 662 -9.021 -7.322 -3.906 1.00 33.13 C ATOM 0 H THR B 662 -8.037 -5.991 -0.280 1.00 32.51 H new ATOM 0 HA THR B 662 -9.939 -7.866 -1.279 1.00 1.00 H new ATOM 0 HB THR B 662 -7.823 -6.128 -2.602 1.00 22.13 H new ATOM 0 HG1 THR B 662 -9.479 -4.855 -1.854 1.00 12.22 H new ATOM 0 HG21 THR B 662 -8.954 -6.622 -4.739 1.00 33.13 H new ATOM 0 HG22 THR B 662 -8.252 -8.087 -4.012 1.00 33.13 H new ATOM 0 HG23 THR B 662 -10.004 -7.793 -3.907 1.00 33.13 H new ATOM 1057 N PHE B 663 -6.706 -8.533 -1.620 1.00 33.33 N ATOM 1058 CA PHE B 663 -5.748 -9.606 -1.857 1.00 24.14 C ATOM 1059 C PHE B 663 -5.994 -10.774 -0.907 1.00 72.13 C ATOM 1060 O PHE B 663 -6.185 -11.911 -1.340 1.00 55.33 O ATOM 1061 CB PHE B 663 -4.318 -9.088 -1.689 1.00 54.54 C ATOM 1062 CG PHE B 663 -3.333 -9.735 -2.621 1.00 22.53 C ATOM 1063 CD1 PHE B 663 -3.218 -11.114 -2.682 1.00 11.34 C ATOM 1064 CD2 PHE B 663 -2.523 -8.961 -3.437 1.00 71.45 C ATOM 1065 CE1 PHE B 663 -2.312 -11.709 -3.539 1.00 51.33 C ATOM 1066 CE2 PHE B 663 -1.615 -9.552 -4.296 1.00 1.04 C ATOM 1067 CZ PHE B 663 -1.511 -10.928 -4.347 1.00 31.20 C ATOM 0 H PHE B 663 -6.283 -7.626 -1.423 1.00 33.33 H new ATOM 0 HA PHE B 663 -5.881 -9.959 -2.880 1.00 24.14 H new ATOM 0 HB2 PHE B 663 -4.309 -8.011 -1.854 1.00 54.54 H new ATOM 0 HB3 PHE B 663 -3.998 -9.256 -0.661 1.00 54.54 H new ATOM 0 HD1 PHE B 663 -3.843 -11.731 -2.053 1.00 11.34 H new ATOM 0 HD2 PHE B 663 -2.602 -7.884 -3.401 1.00 71.45 H new ATOM 0 HE1 PHE B 663 -2.231 -12.785 -3.576 1.00 51.33 H new ATOM 0 HE2 PHE B 663 -0.988 -8.938 -4.926 1.00 1.04 H new ATOM 0 HZ PHE B 663 -0.804 -11.392 -5.018 1.00 31.20 H new ATOM 1077 N LEU B 664 -5.988 -10.486 0.389 1.00 73.44 N ATOM 1078 CA LEU B 664 -6.209 -11.512 1.402 1.00 33.15 C ATOM 1079 C LEU B 664 -7.548 -12.209 1.187 1.00 52.12 C ATOM 1080 O LEU B 664 -7.629 -13.438 1.201 1.00 21.40 O ATOM 1081 CB LEU B 664 -6.163 -10.894 2.801 1.00 23.12 C ATOM 1082 CG LEU B 664 -4.820 -10.300 3.228 1.00 24.21 C ATOM 1083 CD1 LEU B 664 -4.807 -10.033 4.725 1.00 74.33 C ATOM 1084 CD2 LEU B 664 -3.678 -11.228 2.840 1.00 23.23 C ATOM 0 H LEU B 664 -5.832 -9.550 0.764 1.00 73.44 H new ATOM 0 HA LEU B 664 -5.415 -12.253 1.312 1.00 33.15 H new ATOM 0 HB2 LEU B 664 -6.918 -10.110 2.855 1.00 23.12 H new ATOM 0 HB3 LEU B 664 -6.446 -11.659 3.524 1.00 23.12 H new ATOM 0 HG LEU B 664 -4.683 -9.351 2.709 1.00 24.21 H new ATOM 0 HD11 LEU B 664 -3.844 -9.611 5.011 1.00 74.33 H new ATOM 0 HD12 LEU B 664 -5.601 -9.329 4.976 1.00 74.33 H new ATOM 0 HD13 LEU B 664 -4.967 -10.968 5.263 1.00 74.33 H new ATOM 0 HD21 LEU B 664 -2.730 -10.789 3.152 1.00 23.23 H new ATOM 0 HD22 LEU B 664 -3.810 -12.192 3.331 1.00 23.23 H new ATOM 0 HD23 LEU B 664 -3.675 -11.369 1.759 1.00 23.23 H new ATOM 1096 N TYR B 665 -8.596 -11.418 0.986 1.00 11.32 N ATOM 1097 CA TYR B 665 -9.932 -11.960 0.767 1.00 53.11 C ATOM 1098 C TYR B 665 -9.956 -12.878 -0.451 1.00 71.21 C ATOM 1099 O TYR B 665 -10.470 -13.994 -0.392 1.00 74.35 O ATOM 1100 CB TYR B 665 -10.942 -10.825 0.585 1.00 70.02 C ATOM 1101 CG TYR B 665 -12.250 -11.272 -0.026 1.00 12.51 C ATOM 1102 CD1 TYR B 665 -12.428 -11.285 -1.404 1.00 70.25 C ATOM 1103 CD2 TYR B 665 -13.311 -11.680 0.775 1.00 63.04 C ATOM 1104 CE1 TYR B 665 -13.623 -11.693 -1.967 1.00 33.22 C ATOM 1105 CE2 TYR B 665 -14.508 -12.090 0.221 1.00 63.32 C ATOM 1106 CZ TYR B 665 -14.659 -12.093 -1.150 1.00 41.15 C ATOM 1107 OH TYR B 665 -15.851 -12.500 -1.705 1.00 63.21 O ATOM 0 H TYR B 665 -8.546 -10.399 0.970 1.00 11.32 H new ATOM 0 HA TYR B 665 -10.207 -12.545 1.645 1.00 53.11 H new ATOM 0 HB2 TYR B 665 -11.141 -10.368 1.554 1.00 70.02 H new ATOM 0 HB3 TYR B 665 -10.500 -10.054 -0.046 1.00 70.02 H new ATOM 0 HD1 TYR B 665 -11.619 -10.971 -2.046 1.00 70.25 H new ATOM 0 HD2 TYR B 665 -13.197 -11.676 1.849 1.00 63.04 H new ATOM 0 HE1 TYR B 665 -13.744 -11.698 -3.040 1.00 33.22 H new ATOM 0 HE2 TYR B 665 -15.321 -12.406 0.858 1.00 63.32 H new ATOM 0 HH TYR B 665 -16.475 -12.750 -0.992 1.00 63.21 H new ATOM 1117 N TRP B 666 -9.394 -12.398 -1.555 1.00 15.10 N ATOM 1118 CA TRP B 666 -9.349 -13.174 -2.789 1.00 40.30 C ATOM 1119 C TRP B 666 -8.626 -14.499 -2.572 1.00 43.33 C ATOM 1120 O TRP B 666 -9.152 -15.564 -2.900 1.00 32.44 O ATOM 1121 CB TRP B 666 -8.655 -12.376 -3.893 1.00 23.43 C ATOM 1122 CG TRP B 666 -9.272 -12.571 -5.245 1.00 24.52 C ATOM 1123 CD1 TRP B 666 -10.317 -11.872 -5.777 1.00 42.51 C ATOM 1124 CD2 TRP B 666 -8.881 -13.529 -6.235 1.00 11.13 C ATOM 1125 NE1 TRP B 666 -10.601 -12.339 -7.039 1.00 14.22 N ATOM 1126 CE2 TRP B 666 -9.734 -13.355 -7.342 1.00 23.23 C ATOM 1127 CE3 TRP B 666 -7.893 -14.515 -6.294 1.00 45.14 C ATOM 1128 CZ2 TRP B 666 -9.628 -14.131 -8.493 1.00 72.13 C ATOM 1129 CZ3 TRP B 666 -7.789 -15.286 -7.436 1.00 23.52 C ATOM 1130 CH2 TRP B 666 -8.651 -15.090 -8.524 1.00 0.02 C ATOM 0 H TRP B 666 -8.963 -11.476 -1.621 1.00 15.10 H new ATOM 0 HA TRP B 666 -10.374 -13.386 -3.093 1.00 40.30 H new ATOM 0 HB2 TRP B 666 -8.683 -11.317 -3.638 1.00 23.43 H new ATOM 0 HB3 TRP B 666 -7.605 -12.666 -3.936 1.00 23.43 H new ATOM 0 HD1 TRP B 666 -10.843 -11.070 -5.280 1.00 42.51 H new ATOM 0 HE1 TRP B 666 -11.338 -11.986 -7.650 1.00 14.22 H new ATOM 0 HE3 TRP B 666 -7.223 -14.672 -5.462 1.00 45.14 H new ATOM 0 HZ2 TRP B 666 -10.292 -13.982 -9.331 1.00 72.13 H new ATOM 0 HZ3 TRP B 666 -7.031 -16.053 -7.491 1.00 23.52 H new ATOM 0 HH2 TRP B 666 -8.542 -15.707 -9.404 1.00 0.02 H new ATOM 1141 N ARG B 667 -7.420 -14.427 -2.018 1.00 43.12 N ATOM 1142 CA ARG B 667 -6.627 -15.622 -1.760 1.00 71.24 C ATOM 1143 C ARG B 667 -7.411 -16.625 -0.918 1.00 22.12 C ATOM 1144 O ARG B 667 -7.241 -17.835 -1.059 1.00 11.33 O ATOM 1145 CB ARG B 667 -5.325 -15.251 -1.047 1.00 2.04 C ATOM 1146 CG ARG B 667 -4.170 -14.971 -1.994 1.00 44.15 C ATOM 1147 CD ARG B 667 -2.890 -14.660 -1.235 1.00 61.35 C ATOM 1148 NE ARG B 667 -2.471 -15.774 -0.388 1.00 21.12 N ATOM 1149 CZ ARG B 667 -1.228 -15.938 0.051 1.00 61.20 C ATOM 1150 NH1 ARG B 667 -0.286 -15.064 -0.276 1.00 30.33 N ATOM 1151 NH2 ARG B 667 -0.925 -16.976 0.819 1.00 65.24 N ATOM 0 H ARG B 667 -6.971 -13.554 -1.740 1.00 43.12 H new ATOM 0 HA ARG B 667 -6.391 -16.084 -2.719 1.00 71.24 H new ATOM 0 HB2 ARG B 667 -5.498 -14.371 -0.428 1.00 2.04 H new ATOM 0 HB3 ARG B 667 -5.045 -16.062 -0.376 1.00 2.04 H new ATOM 0 HG2 ARG B 667 -4.010 -15.834 -2.640 1.00 44.15 H new ATOM 0 HG3 ARG B 667 -4.424 -14.131 -2.641 1.00 44.15 H new ATOM 0 HD2 ARG B 667 -2.096 -14.425 -1.944 1.00 61.35 H new ATOM 0 HD3 ARG B 667 -3.040 -13.773 -0.619 1.00 61.35 H new ATOM 0 HE ARG B 667 -3.172 -16.464 -0.119 1.00 21.12 H new ATOM 0 HH11 ARG B 667 -0.515 -14.264 -0.866 1.00 30.33 H new ATOM 0 HH12 ARG B 667 0.668 -15.192 0.062 1.00 30.33 H new ATOM 0 HH21 ARG B 667 -1.647 -17.650 1.074 1.00 65.24 H new ATOM 0 HH22 ARG B 667 0.030 -17.100 1.155 1.00 65.24 H new ATOM 1165 N GLY B 668 -8.270 -16.111 -0.044 1.00 1.35 N ATOM 1166 CA GLY B 668 -9.068 -16.975 0.807 1.00 13.41 C ATOM 1167 C GLY B 668 -10.347 -17.432 0.135 1.00 22.43 C ATOM 1168 O GLY B 668 -10.932 -18.444 0.519 1.00 33.23 O ATOM 0 H GLY B 668 -8.428 -15.112 0.090 1.00 1.35 H new ATOM 0 HA2 GLY B 668 -8.478 -17.847 1.089 1.00 13.41 H new ATOM 0 HA3 GLY B 668 -9.314 -16.446 1.727 1.00 13.41 H new