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= -2.12 (180deg=-4.07!) USER MOD Single : A 662 THR OG1 : rot 78:sc= 1.16 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 33:sc= 0.0564 USER MOD Single : B 641 HIS : no HD1:sc= -0.913 K(o=-0.91,f=-1.8) 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 68:sc= 0.475 USER MOD Single : B 657 MET CE :methyl -115:sc= -0.769 (180deg=-5.2!) USER MOD Single : B 658 MET CE :methyl -151:sc= -2.15! (180deg=-4.2!) 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 4.972 4.546 0.464 1.00 4.15 N ATOM 261 CA VAL A 654 5.993 3.518 0.631 1.00 3.45 C ATOM 262 C VAL A 654 5.362 2.153 0.875 1.00 52.43 C ATOM 263 O VAL A 654 5.857 1.133 0.392 1.00 30.23 O ATOM 264 CB VAL A 654 6.937 3.852 1.799 1.00 34.30 C ATOM 265 CG1 VAL A 654 7.963 2.744 1.991 1.00 3.22 C ATOM 266 CG2 VAL A 654 7.624 5.189 1.565 1.00 41.42 C ATOM 0 HA VAL A 654 6.569 3.488 -0.294 1.00 3.45 H new ATOM 0 HB VAL A 654 6.344 3.929 2.710 1.00 34.30 H new ATOM 0 HG11 VAL A 654 8.622 2.998 2.821 1.00 3.22 H new ATOM 0 HG12 VAL A 654 7.450 1.807 2.208 1.00 3.22 H new ATOM 0 HG13 VAL A 654 8.553 2.633 1.081 1.00 3.22 H new ATOM 0 HG21 VAL A 654 8.288 5.408 2.401 1.00 41.42 H new ATOM 0 HG22 VAL A 654 8.204 5.143 0.644 1.00 41.42 H new ATOM 0 HG23 VAL A 654 6.873 5.974 1.482 1.00 41.42 H new ATOM 276 N ILE A 655 4.266 2.139 1.627 1.00 43.34 N ATOM 277 CA ILE A 655 3.566 0.897 1.934 1.00 60.13 C ATOM 278 C ILE A 655 2.950 0.288 0.679 1.00 64.51 C ATOM 279 O ILE A 655 3.083 -0.910 0.428 1.00 64.24 O ATOM 280 CB ILE A 655 2.459 1.119 2.979 1.00 13.41 C ATOM 281 CG1 ILE A 655 3.068 1.543 4.318 1.00 43.53 C ATOM 282 CG2 ILE A 655 1.626 -0.144 3.146 1.00 11.13 C ATOM 283 CD1 ILE A 655 2.120 2.337 5.189 1.00 61.12 C ATOM 0 H ILE A 655 3.844 2.973 2.035 1.00 43.34 H new ATOM 0 HA ILE A 655 4.307 0.210 2.342 1.00 60.13 H new ATOM 0 HB ILE A 655 1.805 1.918 2.629 1.00 13.41 H new ATOM 0 HG12 ILE A 655 3.388 0.653 4.860 1.00 43.53 H new ATOM 0 HG13 ILE A 655 3.961 2.139 4.129 1.00 43.53 H new ATOM 0 HG21 ILE A 655 0.847 0.029 3.889 1.00 11.13 H new ATOM 0 HG22 ILE A 655 1.167 -0.406 2.193 1.00 11.13 H new ATOM 0 HG23 ILE A 655 2.267 -0.961 3.476 1.00 11.13 H new ATOM 0 HD11 ILE A 655 2.619 2.603 6.121 1.00 61.12 H new ATOM 0 HD12 ILE A 655 1.819 3.245 4.666 1.00 61.12 H new ATOM 0 HD13 ILE A 655 1.238 1.736 5.409 1.00 61.12 H new ATOM 295 N PHE A 656 2.278 1.122 -0.108 1.00 60.33 N ATOM 296 CA PHE A 656 1.643 0.665 -1.339 1.00 21.14 C ATOM 297 C PHE A 656 2.681 0.143 -2.327 1.00 72.31 C ATOM 298 O PHE A 656 2.480 -0.888 -2.968 1.00 15.52 O ATOM 299 CB PHE A 656 0.843 1.804 -1.976 1.00 43.33 C ATOM 300 CG PHE A 656 0.378 1.501 -3.372 1.00 62.01 C ATOM 301 CD1 PHE A 656 -0.023 0.221 -3.720 1.00 24.33 C ATOM 302 CD2 PHE A 656 0.341 2.497 -4.335 1.00 42.22 C ATOM 303 CE1 PHE A 656 -0.450 -0.059 -5.004 1.00 44.05 C ATOM 304 CE2 PHE A 656 -0.086 2.221 -5.621 1.00 62.03 C ATOM 305 CZ PHE A 656 -0.483 0.942 -5.956 1.00 40.42 C ATOM 0 H PHE A 656 2.159 2.117 0.084 1.00 60.33 H new ATOM 0 HA PHE A 656 0.966 -0.151 -1.088 1.00 21.14 H new ATOM 0 HB2 PHE A 656 -0.024 2.022 -1.352 1.00 43.33 H new ATOM 0 HB3 PHE A 656 1.458 2.704 -1.993 1.00 43.33 H new ATOM 0 HD1 PHE A 656 -0.002 -0.566 -2.980 1.00 24.33 H new ATOM 0 HD2 PHE A 656 0.649 3.500 -4.078 1.00 42.22 H new ATOM 0 HE1 PHE A 656 -0.758 -1.061 -5.264 1.00 44.05 H new ATOM 0 HE2 PHE A 656 -0.109 3.006 -6.363 1.00 62.03 H new ATOM 0 HZ PHE A 656 -0.818 0.724 -6.959 1.00 40.42 H new ATOM 315 N MET A 657 3.792 0.862 -2.443 1.00 22.31 N ATOM 316 CA MET A 657 4.864 0.472 -3.353 1.00 13.21 C ATOM 317 C MET A 657 5.591 -0.765 -2.835 1.00 44.35 C ATOM 318 O MET A 657 5.851 -1.703 -3.589 1.00 13.31 O ATOM 319 CB MET A 657 5.855 1.623 -3.532 1.00 45.13 C ATOM 320 CG MET A 657 5.254 2.843 -4.212 1.00 50.44 C ATOM 321 SD MET A 657 6.495 3.868 -5.023 1.00 32.12 S ATOM 322 CE MET A 657 7.175 4.750 -3.619 1.00 71.00 C ATOM 0 H MET A 657 3.974 1.718 -1.919 1.00 22.31 H new ATOM 0 HA MET A 657 4.419 0.233 -4.319 1.00 13.21 H new ATOM 0 HB2 MET A 657 6.240 1.915 -2.555 1.00 45.13 H new ATOM 0 HB3 MET A 657 6.704 1.272 -4.118 1.00 45.13 H new ATOM 0 HG2 MET A 657 4.519 2.518 -4.948 1.00 50.44 H new ATOM 0 HG3 MET A 657 4.722 3.441 -3.472 1.00 50.44 H new ATOM 0 HE1 MET A 657 7.959 5.427 -3.959 1.00 71.00 H new ATOM 0 HE2 MET A 657 6.386 5.324 -3.133 1.00 71.00 H new ATOM 0 HE3 MET A 657 7.595 4.037 -2.910 1.00 71.00 H new ATOM 332 N MET A 658 5.917 -0.759 -1.547 1.00 12.21 N ATOM 333 CA MET A 658 6.613 -1.882 -0.930 1.00 23.51 C ATOM 334 C MET A 658 5.741 -3.133 -0.937 1.00 50.23 C ATOM 335 O MET A 658 6.146 -4.183 -1.438 1.00 30.35 O ATOM 336 CB MET A 658 7.016 -1.534 0.504 1.00 41.23 C ATOM 337 CG MET A 658 8.256 -0.659 0.592 1.00 63.31 C ATOM 338 SD MET A 658 8.975 -0.637 2.245 1.00 53.12 S ATOM 339 CE MET A 658 7.502 -0.480 3.253 1.00 62.41 C ATOM 0 H MET A 658 5.711 0.011 -0.910 1.00 12.21 H new ATOM 0 HA MET A 658 7.511 -2.085 -1.513 1.00 23.51 H new ATOM 0 HB2 MET A 658 6.186 -1.023 0.992 1.00 41.23 H new ATOM 0 HB3 MET A 658 7.192 -2.457 1.057 1.00 41.23 H new ATOM 0 HG2 MET A 658 9.000 -1.018 -0.119 1.00 63.31 H new ATOM 0 HG3 MET A 658 7.999 0.359 0.298 1.00 63.31 H new ATOM 0 HE1 MET A 658 7.735 0.090 4.152 1.00 62.41 H new ATOM 0 HE2 MET A 658 6.727 0.036 2.687 1.00 62.41 H new ATOM 0 HE3 MET A 658 7.146 -1.471 3.534 1.00 62.41 H new ATOM 349 N LEU A 659 4.542 -3.015 -0.376 1.00 44.25 N ATOM 350 CA LEU A 659 3.613 -4.138 -0.318 1.00 11.44 C ATOM 351 C LEU A 659 3.363 -4.713 -1.709 1.00 33.32 C ATOM 352 O LEU A 659 3.393 -5.927 -1.904 1.00 44.32 O ATOM 353 CB LEU A 659 2.288 -3.696 0.308 1.00 53.53 C ATOM 354 CG LEU A 659 2.318 -3.407 1.809 1.00 54.04 C ATOM 355 CD1 LEU A 659 0.916 -3.136 2.329 1.00 14.22 C ATOM 356 CD2 LEU A 659 2.954 -4.567 2.563 1.00 34.33 C ATOM 0 H LEU A 659 4.191 -2.154 0.044 1.00 44.25 H new ATOM 0 HA LEU A 659 4.061 -4.916 0.301 1.00 11.44 H new ATOM 0 HB2 LEU A 659 1.947 -2.798 -0.208 1.00 53.53 H new ATOM 0 HB3 LEU A 659 1.545 -4.472 0.122 1.00 53.53 H new ATOM 0 HG LEU A 659 2.923 -2.516 1.976 1.00 54.04 H new ATOM 0 HD11 LEU A 659 0.958 -2.932 3.399 1.00 14.22 H new ATOM 0 HD12 LEU A 659 0.496 -2.273 1.812 1.00 14.22 H new ATOM 0 HD13 LEU A 659 0.287 -4.008 2.150 1.00 14.22 H new ATOM 0 HD21 LEU A 659 2.967 -4.344 3.630 1.00 34.33 H new ATOM 0 HD22 LEU A 659 2.376 -5.475 2.389 1.00 34.33 H new ATOM 0 HD23 LEU A 659 3.975 -4.714 2.211 1.00 34.33 H new ATOM 368 N GLY A 660 3.120 -3.831 -2.674 1.00 32.23 N ATOM 369 CA GLY A 660 2.872 -4.269 -4.034 1.00 63.20 C ATOM 370 C GLY A 660 4.049 -5.020 -4.625 1.00 1.02 C ATOM 371 O GLY A 660 3.899 -6.139 -5.113 1.00 60.44 O ATOM 0 H GLY A 660 3.091 -2.821 -2.537 1.00 32.23 H new ATOM 0 HA2 GLY A 660 1.990 -4.910 -4.051 1.00 63.20 H new ATOM 0 HA3 GLY A 660 2.648 -3.403 -4.656 1.00 63.20 H new ATOM 375 N GLY A 661 5.226 -4.401 -4.582 1.00 43.02 N ATOM 376 CA GLY A 661 6.416 -5.032 -5.123 1.00 40.43 C ATOM 377 C GLY A 661 6.841 -6.249 -4.324 1.00 14.43 C ATOM 378 O GLY A 661 7.398 -7.199 -4.874 1.00 12.43 O ATOM 0 H GLY A 661 5.376 -3.475 -4.182 1.00 43.02 H new ATOM 0 HA2 GLY A 661 6.230 -5.326 -6.156 1.00 40.43 H new ATOM 0 HA3 GLY A 661 7.231 -4.309 -5.139 1.00 40.43 H new ATOM 382 N THR A 662 6.579 -6.219 -3.021 1.00 54.34 N ATOM 383 CA THR A 662 6.941 -7.326 -2.144 1.00 53.53 C ATOM 384 C THR A 662 6.023 -8.524 -2.363 1.00 70.41 C ATOM 385 O THR A 662 6.488 -9.636 -2.616 1.00 60.43 O ATOM 386 CB THR A 662 6.879 -6.912 -0.661 1.00 43.14 C ATOM 387 OG1 THR A 662 7.867 -5.912 -0.391 1.00 20.41 O ATOM 388 CG2 THR A 662 7.102 -8.112 0.246 1.00 74.33 C ATOM 0 H THR A 662 6.118 -5.441 -2.550 1.00 54.34 H new ATOM 0 HA THR A 662 7.965 -7.605 -2.394 1.00 53.53 H new ATOM 0 HB THR A 662 5.888 -6.506 -0.461 1.00 43.14 H new ATOM 0 HG1 THR A 662 7.549 -5.043 -0.713 1.00 20.41 H new ATOM 0 HG21 THR A 662 7.054 -7.795 1.288 1.00 74.33 H new ATOM 0 HG22 THR A 662 6.330 -8.859 0.058 1.00 74.33 H new ATOM 0 HG23 THR A 662 8.082 -8.544 0.043 1.00 74.33 H new ATOM 396 N PHE A 663 4.720 -8.291 -2.267 1.00 2.25 N ATOM 397 CA PHE A 663 3.736 -9.351 -2.455 1.00 53.21 C ATOM 398 C PHE A 663 3.945 -10.055 -3.793 1.00 61.43 C ATOM 399 O PHE A 663 4.097 -11.275 -3.849 1.00 52.44 O ATOM 400 CB PHE A 663 2.318 -8.781 -2.381 1.00 61.34 C ATOM 401 CG PHE A 663 1.311 -9.749 -1.830 1.00 31.14 C ATOM 402 CD1 PHE A 663 1.244 -11.048 -2.310 1.00 35.15 C ATOM 403 CD2 PHE A 663 0.431 -9.360 -0.832 1.00 42.14 C ATOM 404 CE1 PHE A 663 0.317 -11.939 -1.804 1.00 64.31 C ATOM 405 CE2 PHE A 663 -0.498 -10.248 -0.323 1.00 61.55 C ATOM 406 CZ PHE A 663 -0.554 -11.540 -0.809 1.00 72.45 C ATOM 0 H PHE A 663 4.319 -7.376 -2.060 1.00 2.25 H new ATOM 0 HA PHE A 663 3.868 -10.080 -1.656 1.00 53.21 H new ATOM 0 HB2 PHE A 663 2.327 -7.885 -1.760 1.00 61.34 H new ATOM 0 HB3 PHE A 663 2.006 -8.473 -3.379 1.00 61.34 H new ATOM 0 HD1 PHE A 663 1.923 -11.367 -3.087 1.00 35.15 H new ATOM 0 HD2 PHE A 663 0.472 -8.351 -0.448 1.00 42.14 H new ATOM 0 HE1 PHE A 663 0.273 -12.948 -2.187 1.00 64.31 H new ATOM 0 HE2 PHE A 663 -1.179 -9.932 0.453 1.00 61.55 H new ATOM 0 HZ PHE A 663 -1.277 -12.237 -0.412 1.00 72.45 H new ATOM 416 N LEU A 664 3.950 -9.276 -4.869 1.00 52.15 N ATOM 417 CA LEU A 664 4.139 -9.824 -6.208 1.00 25.45 C ATOM 418 C LEU A 664 5.460 -10.581 -6.305 1.00 3.43 C ATOM 419 O LEU A 664 5.498 -11.724 -6.761 1.00 64.12 O ATOM 420 CB LEU A 664 4.105 -8.702 -7.248 1.00 2.40 C ATOM 421 CG LEU A 664 2.771 -7.971 -7.402 1.00 23.54 C ATOM 422 CD1 LEU A 664 2.757 -7.149 -8.682 1.00 33.42 C ATOM 423 CD2 LEU A 664 1.615 -8.960 -7.389 1.00 51.21 C ATOM 0 H LEU A 664 3.826 -8.264 -4.841 1.00 52.15 H new ATOM 0 HA LEU A 664 3.326 -10.522 -6.407 1.00 25.45 H new ATOM 0 HB2 LEU A 664 4.870 -7.970 -6.989 1.00 2.40 H new ATOM 0 HB3 LEU A 664 4.380 -9.122 -8.215 1.00 2.40 H new ATOM 0 HG LEU A 664 2.652 -7.293 -6.557 1.00 23.54 H new ATOM 0 HD11 LEU A 664 1.800 -6.636 -8.774 1.00 33.42 H new ATOM 0 HD12 LEU A 664 3.561 -6.414 -8.651 1.00 33.42 H new ATOM 0 HD13 LEU A 664 2.900 -7.807 -9.539 1.00 33.42 H new ATOM 0 HD21 LEU A 664 0.674 -8.421 -7.500 1.00 51.21 H new ATOM 0 HD22 LEU A 664 1.729 -9.664 -8.213 1.00 51.21 H new ATOM 0 HD23 LEU A 664 1.612 -9.504 -6.445 1.00 51.21 H new ATOM 435 N TYR A 665 6.538 -9.938 -5.871 1.00 43.23 N ATOM 436 CA TYR A 665 7.860 -10.551 -5.910 1.00 52.42 C ATOM 437 C TYR A 665 7.873 -11.868 -5.139 1.00 14.34 C ATOM 438 O TYR A 665 8.394 -12.876 -5.616 1.00 60.50 O ATOM 439 CB TYR A 665 8.905 -9.597 -5.329 1.00 41.44 C ATOM 440 CG TYR A 665 10.216 -10.270 -4.989 1.00 75.20 C ATOM 441 CD1 TYR A 665 10.428 -10.830 -3.735 1.00 30.22 C ATOM 442 CD2 TYR A 665 11.243 -10.344 -5.921 1.00 62.01 C ATOM 443 CE1 TYR A 665 11.624 -11.444 -3.419 1.00 25.22 C ATOM 444 CE2 TYR A 665 12.442 -10.959 -5.615 1.00 31.53 C ATOM 445 CZ TYR A 665 12.628 -11.506 -4.363 1.00 31.13 C ATOM 446 OH TYR A 665 13.822 -12.117 -4.053 1.00 24.52 O ATOM 0 H TYR A 665 6.522 -8.993 -5.488 1.00 43.23 H new ATOM 0 HA TYR A 665 8.106 -10.758 -6.952 1.00 52.42 H new ATOM 0 HB2 TYR A 665 9.092 -8.797 -6.045 1.00 41.44 H new ATOM 0 HB3 TYR A 665 8.501 -9.132 -4.430 1.00 41.44 H new ATOM 0 HD1 TYR A 665 9.643 -10.784 -2.994 1.00 30.22 H new ATOM 0 HD2 TYR A 665 11.102 -9.914 -6.901 1.00 62.01 H new ATOM 0 HE1 TYR A 665 11.772 -11.873 -2.439 1.00 25.22 H new ATOM 0 HE2 TYR A 665 13.229 -11.011 -6.353 1.00 31.53 H new ATOM 0 HH TYR A 665 14.421 -12.076 -4.827 1.00 24.52 H new ATOM 456 N TRP A 666 7.293 -11.851 -3.943 1.00 62.11 N ATOM 457 CA TRP A 666 7.236 -13.043 -3.105 1.00 31.00 C ATOM 458 C TRP A 666 6.460 -14.158 -3.796 1.00 41.10 C ATOM 459 O TRP A 666 6.946 -15.284 -3.916 1.00 11.23 O ATOM 460 CB TRP A 666 6.589 -12.714 -1.758 1.00 61.02 C ATOM 461 CG TRP A 666 7.193 -13.466 -0.611 1.00 10.14 C ATOM 462 CD1 TRP A 666 8.293 -13.110 0.115 1.00 62.43 C ATOM 463 CD2 TRP A 666 6.729 -14.702 -0.058 1.00 45.22 C ATOM 464 NE1 TRP A 666 8.542 -14.050 1.085 1.00 2.41 N ATOM 465 CE2 TRP A 666 7.595 -15.038 1.001 1.00 24.42 C ATOM 466 CE3 TRP A 666 5.664 -15.559 -0.354 1.00 33.44 C ATOM 467 CZ2 TRP A 666 7.430 -16.192 1.761 1.00 10.55 C ATOM 468 CZ3 TRP A 666 5.501 -16.704 0.403 1.00 21.12 C ATOM 469 CH2 TRP A 666 6.379 -17.012 1.451 1.00 22.31 C ATOM 0 H TRP A 666 6.856 -11.026 -3.533 1.00 62.11 H new ATOM 0 HA TRP A 666 8.256 -13.387 -2.936 1.00 31.00 H new ATOM 0 HB2 TRP A 666 6.680 -11.644 -1.570 1.00 61.02 H new ATOM 0 HB3 TRP A 666 5.524 -12.939 -1.810 1.00 61.02 H new ATOM 0 HD1 TRP A 666 8.881 -12.219 -0.049 1.00 62.43 H new ATOM 0 HE1 TRP A 666 9.307 -14.018 1.759 1.00 2.41 H new ATOM 0 HE3 TRP A 666 4.982 -15.330 -1.159 1.00 33.44 H new ATOM 0 HZ2 TRP A 666 8.107 -16.432 2.567 1.00 10.55 H new ATOM 0 HZ3 TRP A 666 4.682 -17.373 0.183 1.00 21.12 H new ATOM 0 HH2 TRP A 666 6.223 -17.914 2.025 1.00 22.31 H new ATOM 710 N THR B 640 -7.412 25.725 1.365 1.00 72.15 N ATOM 711 CA THR B 640 -7.609 25.320 -0.020 1.00 44.14 C ATOM 712 C THR B 640 -6.711 24.142 -0.383 1.00 2.22 C ATOM 713 O THR B 640 -7.172 23.145 -0.939 1.00 33.33 O ATOM 714 CB THR B 640 -7.327 26.483 -0.991 1.00 61.34 C ATOM 715 OG1 THR B 640 -8.207 27.578 -0.713 1.00 51.31 O ATOM 716 CG2 THR B 640 -7.504 26.038 -2.435 1.00 73.22 C ATOM 0 HA THR B 640 -8.653 25.020 -0.115 1.00 44.14 H new ATOM 0 HB THR B 640 -6.294 26.802 -0.850 1.00 61.34 H new ATOM 0 HG1 THR B 640 -8.394 27.612 0.248 1.00 51.31 H new ATOM 0 HG21 THR B 640 -7.300 26.876 -3.102 1.00 73.22 H new ATOM 0 HG22 THR B 640 -6.812 25.224 -2.652 1.00 73.22 H new ATOM 0 HG23 THR B 640 -8.527 25.695 -2.587 1.00 73.22 H new ATOM 724 N HIS B 641 -5.426 24.263 -0.062 1.00 43.12 N ATOM 725 CA HIS B 641 -4.464 23.207 -0.354 1.00 33.01 C ATOM 726 C HIS B 641 -4.799 21.937 0.425 1.00 65.42 C ATOM 727 O HIS B 641 -4.253 20.867 0.151 1.00 11.43 O ATOM 728 CB HIS B 641 -3.047 23.670 -0.011 1.00 11.03 C ATOM 729 CG HIS B 641 -2.763 23.688 1.460 1.00 21.33 C ATOM 730 ND1 HIS B 641 -3.709 24.021 2.406 1.00 1.34 N ATOM 731 CD2 HIS B 641 -1.629 23.411 2.146 1.00 23.32 C ATOM 732 CE1 HIS B 641 -3.170 23.949 3.610 1.00 21.22 C ATOM 733 NE2 HIS B 641 -1.908 23.581 3.480 1.00 3.33 N ATOM 0 H HIS B 641 -5.028 25.081 0.400 1.00 43.12 H new ATOM 0 HA HIS B 641 -4.518 22.984 -1.420 1.00 33.01 H new ATOM 0 HB2 HIS B 641 -2.330 23.013 -0.503 1.00 11.03 H new ATOM 0 HB3 HIS B 641 -2.893 24.671 -0.415 1.00 11.03 H new ATOM 0 HD2 HIS B 641 -0.681 23.112 1.723 1.00 23.32 H new ATOM 0 HE1 HIS B 641 -3.675 24.156 4.542 1.00 21.22 H new ATOM 0 HE2 HIS B 641 -1.248 23.445 4.246 1.00 3.33 H new ATOM 741 N LEU B 642 -5.698 22.063 1.394 1.00 32.51 N ATOM 742 CA LEU B 642 -6.105 20.927 2.212 1.00 75.22 C ATOM 743 C LEU B 642 -6.949 19.948 1.403 1.00 44.32 C ATOM 744 O LEU B 642 -6.904 18.738 1.627 1.00 51.41 O ATOM 745 CB LEU B 642 -6.891 21.408 3.434 1.00 45.24 C ATOM 746 CG LEU B 642 -6.057 21.857 4.634 1.00 51.33 C ATOM 747 CD1 LEU B 642 -6.831 22.860 5.476 1.00 22.41 C ATOM 748 CD2 LEU B 642 -5.645 20.657 5.476 1.00 24.31 C ATOM 0 H LEU B 642 -6.159 22.941 1.633 1.00 32.51 H new ATOM 0 HA LEU B 642 -5.205 20.411 2.547 1.00 75.22 H new ATOM 0 HB2 LEU B 642 -7.527 22.238 3.128 1.00 45.24 H new ATOM 0 HB3 LEU B 642 -7.551 20.603 3.757 1.00 45.24 H new ATOM 0 HG LEU B 642 -5.155 22.343 4.264 1.00 51.33 H new ATOM 0 HD11 LEU B 642 -6.222 23.169 6.326 1.00 22.41 H new ATOM 0 HD12 LEU B 642 -7.076 23.732 4.870 1.00 22.41 H new ATOM 0 HD13 LEU B 642 -7.750 22.399 5.837 1.00 22.41 H new ATOM 0 HD21 LEU B 642 -5.052 20.995 6.326 1.00 24.31 H new ATOM 0 HD22 LEU B 642 -6.536 20.143 5.837 1.00 24.31 H new ATOM 0 HD23 LEU B 642 -5.052 19.973 4.869 1.00 24.31 H new ATOM 760 N THR B 643 -7.718 20.479 0.457 1.00 74.13 N ATOM 761 CA THR B 643 -8.572 19.653 -0.387 1.00 23.20 C ATOM 762 C THR B 643 -7.751 18.639 -1.174 1.00 70.33 C ATOM 763 O THR B 643 -7.989 17.434 -1.092 1.00 3.14 O ATOM 764 CB THR B 643 -9.388 20.512 -1.372 1.00 1.11 C ATOM 765 OG1 THR B 643 -9.808 21.723 -0.734 1.00 31.41 O ATOM 766 CG2 THR B 643 -10.605 19.750 -1.875 1.00 33.04 C ATOM 0 H THR B 643 -7.767 21.478 0.256 1.00 74.13 H new ATOM 0 HA THR B 643 -9.257 19.125 0.277 1.00 23.20 H new ATOM 0 HB THR B 643 -8.752 20.752 -2.224 1.00 1.11 H new ATOM 0 HG1 THR B 643 -9.099 22.396 -0.810 1.00 31.41 H new ATOM 0 HG21 THR B 643 -11.165 20.377 -2.569 1.00 33.04 H new ATOM 0 HG22 THR B 643 -10.281 18.843 -2.386 1.00 33.04 H new ATOM 0 HG23 THR B 643 -11.242 19.484 -1.031 1.00 33.04 H new ATOM 774 N MET B 644 -6.782 19.134 -1.937 1.00 25.20 N ATOM 775 CA MET B 644 -5.923 18.269 -2.738 1.00 5.11 C ATOM 776 C MET B 644 -5.119 17.327 -1.850 1.00 34.20 C ATOM 777 O MET B 644 -5.073 16.121 -2.088 1.00 11.10 O ATOM 778 CB MET B 644 -4.978 19.109 -3.599 1.00 61.30 C ATOM 779 CG MET B 644 -5.662 19.775 -4.781 1.00 65.11 C ATOM 780 SD MET B 644 -4.495 20.311 -6.049 1.00 53.44 S ATOM 781 CE MET B 644 -3.729 21.709 -5.233 1.00 44.20 C ATOM 0 H MET B 644 -6.572 20.129 -2.018 1.00 25.20 H new ATOM 0 HA MET B 644 -6.560 17.670 -3.389 1.00 5.11 H new ATOM 0 HB2 MET B 644 -4.518 19.876 -2.976 1.00 61.30 H new ATOM 0 HB3 MET B 644 -4.173 18.473 -3.967 1.00 61.30 H new ATOM 0 HG2 MET B 644 -6.377 19.080 -5.221 1.00 65.11 H new ATOM 0 HG3 MET B 644 -6.230 20.636 -4.429 1.00 65.11 H new ATOM 0 HE1 MET B 644 -2.981 22.150 -5.892 1.00 44.20 H new ATOM 0 HE2 MET B 644 -4.489 22.454 -4.997 1.00 44.20 H new ATOM 0 HE3 MET B 644 -3.250 21.375 -4.313 1.00 44.20 H new ATOM 791 N ALA B 645 -4.484 17.886 -0.823 1.00 44.22 N ATOM 792 CA ALA B 645 -3.683 17.095 0.102 1.00 42.31 C ATOM 793 C ALA B 645 -4.520 16.001 0.756 1.00 24.11 C ATOM 794 O ALA B 645 -4.065 14.867 0.910 1.00 14.21 O ATOM 795 CB ALA B 645 -3.063 17.993 1.163 1.00 65.10 C ATOM 0 H ALA B 645 -4.510 18.884 -0.612 1.00 44.22 H new ATOM 0 HA ALA B 645 -2.885 16.615 -0.465 1.00 42.31 H new ATOM 0 HB1 ALA B 645 -2.467 17.389 1.848 1.00 65.10 H new ATOM 0 HB2 ALA B 645 -2.424 18.735 0.684 1.00 65.10 H new ATOM 0 HB3 ALA B 645 -3.853 18.499 1.719 1.00 65.10 H new ATOM 801 N LEU B 646 -5.744 16.348 1.138 1.00 74.14 N ATOM 802 CA LEU B 646 -6.645 15.393 1.776 1.00 32.52 C ATOM 803 C LEU B 646 -6.946 14.223 0.847 1.00 70.40 C ATOM 804 O LEU B 646 -6.947 13.065 1.268 1.00 4.21 O ATOM 805 CB LEU B 646 -7.947 16.085 2.182 1.00 33.12 C ATOM 806 CG LEU B 646 -7.943 16.777 3.546 1.00 14.22 C ATOM 807 CD1 LEU B 646 -8.916 17.945 3.556 1.00 3.23 C ATOM 808 CD2 LEU B 646 -8.287 15.785 4.648 1.00 41.31 C ATOM 0 H LEU B 646 -6.136 17.282 1.018 1.00 74.14 H new ATOM 0 HA LEU B 646 -6.152 15.006 2.668 1.00 32.52 H new ATOM 0 HB2 LEU B 646 -8.193 16.826 1.422 1.00 33.12 H new ATOM 0 HB3 LEU B 646 -8.746 15.344 2.175 1.00 33.12 H new ATOM 0 HG LEU B 646 -6.941 17.164 3.732 1.00 14.22 H new ATOM 0 HD11 LEU B 646 -8.899 18.424 4.535 1.00 3.23 H new ATOM 0 HD12 LEU B 646 -8.625 18.667 2.793 1.00 3.23 H new ATOM 0 HD13 LEU B 646 -9.922 17.582 3.347 1.00 3.23 H new ATOM 0 HD21 LEU B 646 -8.280 16.295 5.612 1.00 41.31 H new ATOM 0 HD22 LEU B 646 -9.277 15.368 4.466 1.00 41.31 H new ATOM 0 HD23 LEU B 646 -7.551 14.981 4.657 1.00 41.31 H new ATOM 820 N THR B 647 -7.198 14.530 -0.422 1.00 1.24 N ATOM 821 CA THR B 647 -7.500 13.505 -1.412 1.00 41.12 C ATOM 822 C THR B 647 -6.342 12.523 -1.558 1.00 34.44 C ATOM 823 O THR B 647 -6.546 11.311 -1.611 1.00 61.42 O ATOM 824 CB THR B 647 -7.808 14.124 -2.788 1.00 34.04 C ATOM 825 OG1 THR B 647 -8.896 15.050 -2.676 1.00 74.14 O ATOM 826 CG2 THR B 647 -8.157 13.046 -3.802 1.00 43.20 C ATOM 0 H THR B 647 -7.199 15.482 -0.788 1.00 1.24 H new ATOM 0 HA THR B 647 -8.382 12.973 -1.056 1.00 41.12 H new ATOM 0 HB THR B 647 -6.917 14.649 -3.132 1.00 34.04 H new ATOM 0 HG1 THR B 647 -8.614 15.824 -2.145 1.00 74.14 H new ATOM 0 HG21 THR B 647 -8.370 13.508 -4.766 1.00 43.20 H new ATOM 0 HG22 THR B 647 -7.317 12.360 -3.907 1.00 43.20 H new ATOM 0 HG23 THR B 647 -9.034 12.496 -3.461 1.00 43.20 H new ATOM 834 N VAL B 648 -5.126 13.056 -1.619 1.00 21.12 N ATOM 835 CA VAL B 648 -3.934 12.227 -1.757 1.00 5.14 C ATOM 836 C VAL B 648 -3.798 11.263 -0.585 1.00 55.55 C ATOM 837 O VAL B 648 -3.616 10.059 -0.776 1.00 20.12 O ATOM 838 CB VAL B 648 -2.660 13.088 -1.849 1.00 64.13 C ATOM 839 CG1 VAL B 648 -1.421 12.205 -1.884 1.00 24.14 C ATOM 840 CG2 VAL B 648 -2.715 13.990 -3.073 1.00 2.03 C ATOM 0 H VAL B 648 -4.940 14.058 -1.575 1.00 21.12 H new ATOM 0 HA VAL B 648 -4.048 11.659 -2.680 1.00 5.14 H new ATOM 0 HB VAL B 648 -2.603 13.719 -0.962 1.00 64.13 H new ATOM 0 HG11 VAL B 648 -0.530 12.830 -1.949 1.00 24.14 H new ATOM 0 HG12 VAL B 648 -1.377 11.604 -0.976 1.00 24.14 H new ATOM 0 HG13 VAL B 648 -1.467 11.548 -2.752 1.00 24.14 H new ATOM 0 HG21 VAL B 648 -1.807 14.591 -3.123 1.00 2.03 H new ATOM 0 HG22 VAL B 648 -2.795 13.379 -3.972 1.00 2.03 H new ATOM 0 HG23 VAL B 648 -3.582 14.647 -3.002 1.00 2.03 H new ATOM 850 N ILE B 649 -3.888 11.796 0.629 1.00 5.25 N ATOM 851 CA ILE B 649 -3.778 10.982 1.832 1.00 33.42 C ATOM 852 C ILE B 649 -4.831 9.880 1.849 1.00 45.04 C ATOM 853 O ILE B 649 -4.517 8.710 2.069 1.00 2.01 O ATOM 854 CB ILE B 649 -3.924 11.836 3.105 1.00 31.23 C ATOM 855 CG1 ILE B 649 -2.809 12.882 3.175 1.00 42.11 C ATOM 856 CG2 ILE B 649 -3.904 10.950 4.342 1.00 1.43 C ATOM 857 CD1 ILE B 649 -2.893 13.774 4.393 1.00 73.52 C ATOM 0 H ILE B 649 -4.037 12.790 0.805 1.00 5.25 H new ATOM 0 HA ILE B 649 -2.785 10.532 1.818 1.00 33.42 H new ATOM 0 HB ILE B 649 -4.882 12.355 3.068 1.00 31.23 H new ATOM 0 HG12 ILE B 649 -1.845 12.374 3.173 1.00 42.11 H new ATOM 0 HG13 ILE B 649 -2.846 13.501 2.278 1.00 42.11 H new ATOM 0 HG21 ILE B 649 -4.008 11.568 5.234 1.00 1.43 H new ATOM 0 HG22 ILE B 649 -4.729 10.240 4.294 1.00 1.43 H new ATOM 0 HG23 ILE B 649 -2.960 10.407 4.385 1.00 1.43 H new ATOM 0 HD11 ILE B 649 -2.072 14.490 4.377 1.00 73.52 H new ATOM 0 HD12 ILE B 649 -3.842 14.310 4.387 1.00 73.52 H new ATOM 0 HD13 ILE B 649 -2.826 13.166 5.295 1.00 73.52 H new ATOM 869 N ALA B 650 -6.082 10.261 1.613 1.00 13.52 N ATOM 870 CA ALA B 650 -7.183 9.305 1.598 1.00 64.52 C ATOM 871 C ALA B 650 -6.997 8.273 0.491 1.00 62.23 C ATOM 872 O ALA B 650 -7.254 7.086 0.685 1.00 55.31 O ATOM 873 CB ALA B 650 -8.509 10.030 1.429 1.00 44.01 C ATOM 0 H ALA B 650 -6.359 11.225 1.429 1.00 13.52 H new ATOM 0 HA ALA B 650 -7.189 8.779 2.553 1.00 64.52 H new ATOM 0 HB1 ALA B 650 -9.322 9.304 1.420 1.00 44.01 H new ATOM 0 HB2 ALA B 650 -8.652 10.724 2.257 1.00 44.01 H new ATOM 0 HB3 ALA B 650 -8.505 10.582 0.489 1.00 44.01 H new ATOM 879 N GLY B 651 -6.548 8.733 -0.673 1.00 41.11 N ATOM 880 CA GLY B 651 -6.336 7.836 -1.795 1.00 35.24 C ATOM 881 C GLY B 651 -5.401 6.693 -1.454 1.00 22.03 C ATOM 882 O GLY B 651 -5.725 5.527 -1.682 1.00 54.23 O ATOM 0 H GLY B 651 -6.327 9.711 -0.859 1.00 41.11 H new ATOM 0 HA2 GLY B 651 -7.295 7.432 -2.120 1.00 35.24 H new ATOM 0 HA3 GLY B 651 -5.926 8.399 -2.634 1.00 35.24 H new ATOM 886 N LEU B 652 -4.237 7.027 -0.908 1.00 62.21 N ATOM 887 CA LEU B 652 -3.249 6.019 -0.537 1.00 1.43 C ATOM 888 C LEU B 652 -3.811 5.069 0.516 1.00 70.51 C ATOM 889 O LEU B 652 -3.740 3.848 0.367 1.00 31.05 O ATOM 890 CB LEU B 652 -1.980 6.690 -0.010 1.00 74.14 C ATOM 891 CG LEU B 652 -1.287 7.661 -0.966 1.00 70.34 C ATOM 892 CD1 LEU B 652 -0.181 8.418 -0.249 1.00 22.41 C ATOM 893 CD2 LEU B 652 -0.731 6.916 -2.172 1.00 55.14 C ATOM 0 H LEU B 652 -3.954 7.987 -0.712 1.00 62.21 H new ATOM 0 HA LEU B 652 -3.003 5.441 -1.428 1.00 1.43 H new ATOM 0 HB2 LEU B 652 -2.231 7.228 0.904 1.00 74.14 H new ATOM 0 HB3 LEU B 652 -1.268 5.911 0.264 1.00 74.14 H new ATOM 0 HG LEU B 652 -2.024 8.383 -1.318 1.00 70.34 H new ATOM 0 HD11 LEU B 652 0.301 9.104 -0.945 1.00 22.41 H new ATOM 0 HD12 LEU B 652 -0.605 8.982 0.581 1.00 22.41 H new ATOM 0 HD13 LEU B 652 0.556 7.711 0.132 1.00 22.41 H new ATOM 0 HD21 LEU B 652 -0.241 7.623 -2.842 1.00 55.14 H new ATOM 0 HD22 LEU B 652 -0.008 6.172 -1.838 1.00 55.14 H new ATOM 0 HD23 LEU B 652 -1.545 6.420 -2.700 1.00 55.14 H new ATOM 905 N VAL B 653 -4.370 5.636 1.580 1.00 2.44 N ATOM 906 CA VAL B 653 -4.947 4.840 2.657 1.00 24.40 C ATOM 907 C VAL B 653 -5.944 3.822 2.114 1.00 71.35 C ATOM 908 O VAL B 653 -5.876 2.636 2.441 1.00 4.45 O ATOM 909 CB VAL B 653 -5.654 5.731 3.696 1.00 44.45 C ATOM 910 CG1 VAL B 653 -6.504 4.886 4.633 1.00 44.42 C ATOM 911 CG2 VAL B 653 -4.637 6.547 4.477 1.00 21.03 C ATOM 0 H VAL B 653 -4.436 6.644 1.719 1.00 2.44 H new ATOM 0 HA VAL B 653 -4.123 4.315 3.140 1.00 24.40 H new ATOM 0 HB VAL B 653 -6.313 6.422 3.169 1.00 44.45 H new ATOM 0 HG11 VAL B 653 -6.996 5.532 5.360 1.00 44.42 H new ATOM 0 HG12 VAL B 653 -7.257 4.349 4.056 1.00 44.42 H new ATOM 0 HG13 VAL B 653 -5.869 4.170 5.155 1.00 44.42 H new ATOM 0 HG21 VAL B 653 -5.154 7.171 5.206 1.00 21.03 H new ATOM 0 HG22 VAL B 653 -3.952 5.876 4.994 1.00 21.03 H new ATOM 0 HG23 VAL B 653 -4.075 7.181 3.791 1.00 21.03 H new ATOM 921 N VAL B 654 -6.867 4.292 1.281 1.00 50.55 N ATOM 922 CA VAL B 654 -7.877 3.421 0.691 1.00 13.25 C ATOM 923 C VAL B 654 -7.232 2.295 -0.109 1.00 53.52 C ATOM 924 O VAL B 654 -7.717 1.162 -0.107 1.00 33.23 O ATOM 925 CB VAL B 654 -8.828 4.209 -0.229 1.00 51.23 C ATOM 926 CG1 VAL B 654 -9.840 3.276 -0.877 1.00 63.22 C ATOM 927 CG2 VAL B 654 -9.530 5.311 0.550 1.00 22.45 C ATOM 0 H VAL B 654 -6.936 5.270 1.000 1.00 50.55 H new ATOM 0 HA VAL B 654 -8.449 2.996 1.515 1.00 13.25 H new ATOM 0 HB VAL B 654 -8.239 4.673 -1.020 1.00 51.23 H new ATOM 0 HG11 VAL B 654 -10.503 3.851 -1.523 1.00 63.22 H new ATOM 0 HG12 VAL B 654 -9.316 2.526 -1.470 1.00 63.22 H new ATOM 0 HG13 VAL B 654 -10.427 2.782 -0.103 1.00 63.22 H new ATOM 0 HG21 VAL B 654 -10.198 5.858 -0.115 1.00 22.45 H new ATOM 0 HG22 VAL B 654 -10.108 4.871 1.363 1.00 22.45 H new ATOM 0 HG23 VAL B 654 -8.788 5.995 0.961 1.00 22.45 H new ATOM 937 N ILE B 655 -6.137 2.611 -0.790 1.00 71.22 N ATOM 938 CA ILE B 655 -5.425 1.625 -1.593 1.00 72.42 C ATOM 939 C ILE B 655 -4.798 0.549 -0.712 1.00 62.00 C ATOM 940 O ILE B 655 -4.916 -0.644 -0.992 1.00 71.35 O ATOM 941 CB ILE B 655 -4.323 2.282 -2.444 1.00 43.34 C ATOM 942 CG1 ILE B 655 -4.940 3.227 -3.477 1.00 1.51 C ATOM 943 CG2 ILE B 655 -3.479 1.218 -3.131 1.00 12.11 C ATOM 944 CD1 ILE B 655 -4.004 4.325 -3.928 1.00 50.04 C ATOM 0 H ILE B 655 -5.723 3.543 -0.802 1.00 71.22 H new ATOM 0 HA ILE B 655 -6.159 1.167 -2.256 1.00 72.42 H new ATOM 0 HB ILE B 655 -3.677 2.864 -1.787 1.00 43.34 H new ATOM 0 HG12 ILE B 655 -5.253 2.648 -4.346 1.00 1.51 H new ATOM 0 HG13 ILE B 655 -5.838 3.677 -3.054 1.00 1.51 H new ATOM 0 HG21 ILE B 655 -2.704 1.698 -3.729 1.00 12.11 H new ATOM 0 HG22 ILE B 655 -3.014 0.581 -2.379 1.00 12.11 H new ATOM 0 HG23 ILE B 655 -4.113 0.612 -3.778 1.00 12.11 H new ATOM 0 HD11 ILE B 655 -4.509 4.956 -4.660 1.00 50.04 H new ATOM 0 HD12 ILE B 655 -3.711 4.929 -3.069 1.00 50.04 H new ATOM 0 HD13 ILE B 655 -3.116 3.883 -4.381 1.00 50.04 H new ATOM 956 N PHE B 656 -4.132 0.979 0.355 1.00 11.24 N ATOM 957 CA PHE B 656 -3.488 0.053 1.278 1.00 63.45 C ATOM 958 C PHE B 656 -4.517 -0.853 1.948 1.00 60.42 C ATOM 959 O PHE B 656 -4.293 -2.053 2.106 1.00 1.34 O ATOM 960 CB PHE B 656 -2.701 0.823 2.340 1.00 11.33 C ATOM 961 CG PHE B 656 -2.224 -0.038 3.475 1.00 54.21 C ATOM 962 CD1 PHE B 656 -1.802 -1.338 3.246 1.00 25.32 C ATOM 963 CD2 PHE B 656 -2.199 0.452 4.771 1.00 21.51 C ATOM 964 CE1 PHE B 656 -1.364 -2.132 4.289 1.00 60.44 C ATOM 965 CE2 PHE B 656 -1.761 -0.337 5.818 1.00 64.52 C ATOM 966 CZ PHE B 656 -1.342 -1.631 5.576 1.00 30.21 C ATOM 0 H PHE B 656 -4.025 1.963 0.601 1.00 11.24 H new ATOM 0 HA PHE B 656 -2.800 -0.570 0.706 1.00 63.45 H new ATOM 0 HB2 PHE B 656 -1.841 1.299 1.869 1.00 11.33 H new ATOM 0 HB3 PHE B 656 -3.328 1.621 2.738 1.00 11.33 H new ATOM 0 HD1 PHE B 656 -1.816 -1.735 2.242 1.00 25.32 H new ATOM 0 HD2 PHE B 656 -2.526 1.463 4.965 1.00 21.51 H new ATOM 0 HE1 PHE B 656 -1.039 -3.144 4.098 1.00 60.44 H new ATOM 0 HE2 PHE B 656 -1.746 0.057 6.823 1.00 64.52 H new ATOM 0 HZ PHE B 656 -0.998 -2.250 6.392 1.00 30.21 H new ATOM 976 N MET B 657 -5.644 -0.269 2.340 1.00 21.01 N ATOM 977 CA MET B 657 -6.708 -1.022 2.991 1.00 14.44 C ATOM 978 C MET B 657 -7.424 -1.927 1.994 1.00 4.31 C ATOM 979 O MET B 657 -7.676 -3.098 2.273 1.00 41.50 O ATOM 980 CB MET B 657 -7.711 -0.069 3.645 1.00 42.31 C ATOM 981 CG MET B 657 -7.120 0.749 4.782 1.00 55.22 C ATOM 982 SD MET B 657 -8.370 1.315 5.952 1.00 32.23 S ATOM 983 CE MET B 657 -9.062 2.706 5.061 1.00 40.13 C ATOM 0 H MET B 657 -5.844 0.724 2.218 1.00 21.01 H new ATOM 0 HA MET B 657 -6.256 -1.647 3.761 1.00 14.44 H new ATOM 0 HB2 MET B 657 -8.103 0.609 2.887 1.00 42.31 H new ATOM 0 HB3 MET B 657 -8.554 -0.646 4.024 1.00 42.31 H new ATOM 0 HG2 MET B 657 -6.379 0.148 5.310 1.00 55.22 H new ATOM 0 HG3 MET B 657 -6.596 1.612 4.370 1.00 55.22 H new ATOM 0 HE1 MET B 657 -8.851 3.627 5.604 1.00 40.13 H new ATOM 0 HE2 MET B 657 -8.616 2.760 4.068 1.00 40.13 H new ATOM 0 HE3 MET B 657 -10.141 2.579 4.968 1.00 40.13 H new ATOM 993 N MET B 658 -7.750 -1.374 0.830 1.00 11.44 N ATOM 994 CA MET B 658 -8.437 -2.133 -0.210 1.00 22.04 C ATOM 995 C MET B 658 -7.553 -3.259 -0.735 1.00 24.10 C ATOM 996 O MET B 658 -7.945 -4.426 -0.725 1.00 51.21 O ATOM 997 CB MET B 658 -8.845 -1.209 -1.360 1.00 54.02 C ATOM 998 CG MET B 658 -10.095 -0.394 -1.070 1.00 21.44 C ATOM 999 SD MET B 658 -10.815 0.324 -2.559 1.00 31.34 S ATOM 1000 CE MET B 658 -9.345 0.911 -3.397 1.00 24.23 C ATOM 0 H MET B 658 -7.550 -0.405 0.583 1.00 11.44 H new ATOM 0 HA MET B 658 -9.333 -2.573 0.228 1.00 22.04 H new ATOM 0 HB2 MET B 658 -8.021 -0.530 -1.579 1.00 54.02 H new ATOM 0 HB3 MET B 658 -9.011 -1.808 -2.255 1.00 54.02 H new ATOM 0 HG2 MET B 658 -10.834 -1.030 -0.584 1.00 21.44 H new ATOM 0 HG3 MET B 658 -9.850 0.403 -0.368 1.00 21.44 H new ATOM 0 HE1 MET B 658 -9.597 1.777 -4.010 1.00 24.23 H new ATOM 0 HE2 MET B 658 -8.594 1.195 -2.659 1.00 24.23 H new ATOM 0 HE3 MET B 658 -8.948 0.120 -4.033 1.00 24.23 H new ATOM 1010 N LEU B 659 -6.359 -2.901 -1.195 1.00 10.20 N ATOM 1011 CA LEU B 659 -5.419 -3.882 -1.725 1.00 2.01 C ATOM 1012 C LEU B 659 -5.172 -5.001 -0.717 1.00 2.42 C ATOM 1013 O LEU B 659 -5.198 -6.181 -1.066 1.00 34.02 O ATOM 1014 CB LEU B 659 -4.096 -3.206 -2.087 1.00 31.34 C ATOM 1015 CG LEU B 659 -4.121 -2.297 -3.317 1.00 34.34 C ATOM 1016 CD1 LEU B 659 -2.717 -1.820 -3.657 1.00 73.40 C ATOM 1017 CD2 LEU B 659 -4.743 -3.019 -4.502 1.00 54.24 C ATOM 0 H LEU B 659 -6.019 -1.939 -1.212 1.00 10.20 H new ATOM 0 HA LEU B 659 -5.856 -4.318 -2.624 1.00 2.01 H new ATOM 0 HB2 LEU B 659 -3.766 -2.617 -1.231 1.00 31.34 H new ATOM 0 HB3 LEU B 659 -3.347 -3.981 -2.248 1.00 31.34 H new ATOM 0 HG LEU B 659 -4.733 -1.425 -3.088 1.00 34.34 H new ATOM 0 HD11 LEU B 659 -2.755 -1.175 -4.535 1.00 73.40 H new ATOM 0 HD12 LEU B 659 -2.308 -1.263 -2.814 1.00 73.40 H new ATOM 0 HD13 LEU B 659 -2.081 -2.680 -3.866 1.00 73.40 H new ATOM 0 HD21 LEU B 659 -4.752 -2.357 -5.368 1.00 54.24 H new ATOM 0 HD22 LEU B 659 -4.159 -3.910 -4.733 1.00 54.24 H new ATOM 0 HD23 LEU B 659 -5.765 -3.309 -4.256 1.00 54.24 H new ATOM 1029 N GLY B 660 -4.935 -4.621 0.535 1.00 3.02 N ATOM 1030 CA GLY B 660 -4.690 -5.603 1.574 1.00 53.21 C ATOM 1031 C GLY B 660 -5.868 -6.534 1.781 1.00 14.32 C ATOM 1032 O GLY B 660 -5.719 -7.754 1.738 1.00 52.12 O ATOM 0 H GLY B 660 -4.908 -3.650 0.848 1.00 3.02 H new ATOM 0 HA2 GLY B 660 -3.809 -6.189 1.315 1.00 53.21 H new ATOM 0 HA3 GLY B 660 -4.468 -5.090 2.510 1.00 53.21 H new ATOM 1036 N GLY B 661 -7.044 -5.957 2.010 1.00 5.12 N ATOM 1037 CA GLY B 661 -8.235 -6.758 2.223 1.00 71.30 C ATOM 1038 C GLY B 661 -8.656 -7.514 0.979 1.00 3.12 C ATOM 1039 O GLY B 661 -9.230 -8.600 1.066 1.00 11.33 O ATOM 0 H GLY B 661 -7.193 -4.949 2.052 1.00 5.12 H new ATOM 0 HA2 GLY B 661 -8.053 -7.467 3.031 1.00 71.30 H new ATOM 0 HA3 GLY B 661 -9.051 -6.111 2.545 1.00 71.30 H new ATOM 1043 N THR B 662 -8.372 -6.938 -0.186 1.00 50.35 N ATOM 1044 CA THR B 662 -8.728 -7.563 -1.454 1.00 53.12 C ATOM 1045 C THR B 662 -7.809 -8.740 -1.764 1.00 33.14 C ATOM 1046 O THR B 662 -8.271 -9.856 -2.001 1.00 3.54 O ATOM 1047 CB THR B 662 -8.661 -6.553 -2.615 1.00 53.15 C ATOM 1048 OG1 THR B 662 -9.651 -5.535 -2.436 1.00 30.40 O ATOM 1049 CG2 THR B 662 -8.879 -7.250 -3.951 1.00 15.45 C ATOM 0 H THR B 662 -7.897 -6.040 -0.277 1.00 50.35 H new ATOM 0 HA THR B 662 -9.752 -7.923 -1.354 1.00 53.12 H new ATOM 0 HB THR B 662 -7.670 -6.099 -2.617 1.00 53.15 H new ATOM 0 HG1 THR B 662 -9.320 -4.865 -1.802 1.00 30.40 H new ATOM 0 HG21 THR B 662 -8.827 -6.517 -4.756 1.00 15.45 H new ATOM 0 HG22 THR B 662 -8.107 -8.005 -4.098 1.00 15.45 H new ATOM 0 HG23 THR B 662 -9.859 -7.727 -3.957 1.00 15.45 H new ATOM 1057 N PHE B 663 -6.505 -8.483 -1.759 1.00 42.12 N ATOM 1058 CA PHE B 663 -5.521 -9.521 -2.041 1.00 74.11 C ATOM 1059 C PHE B 663 -5.726 -10.728 -1.129 1.00 2.25 C ATOM 1060 O PHE B 663 -5.888 -11.855 -1.598 1.00 21.44 O ATOM 1061 CB PHE B 663 -4.104 -8.971 -1.866 1.00 0.10 C ATOM 1062 CG PHE B 663 -3.099 -9.601 -2.787 1.00 60.35 C ATOM 1063 CD1 PHE B 663 -3.025 -10.979 -2.915 1.00 22.32 C ATOM 1064 CD2 PHE B 663 -2.227 -8.816 -3.524 1.00 51.04 C ATOM 1065 CE1 PHE B 663 -2.100 -11.561 -3.762 1.00 40.42 C ATOM 1066 CE2 PHE B 663 -1.301 -9.393 -4.373 1.00 53.12 C ATOM 1067 CZ PHE B 663 -1.238 -10.767 -4.492 1.00 75.31 C ATOM 0 H PHE B 663 -6.106 -7.565 -1.563 1.00 42.12 H new ATOM 0 HA PHE B 663 -5.654 -9.842 -3.074 1.00 74.11 H new ATOM 0 HB2 PHE B 663 -4.117 -7.895 -2.037 1.00 0.10 H new ATOM 0 HB3 PHE B 663 -3.787 -9.126 -0.835 1.00 0.10 H new ATOM 0 HD1 PHE B 663 -3.697 -11.605 -2.347 1.00 22.32 H new ATOM 0 HD2 PHE B 663 -2.271 -7.741 -3.434 1.00 51.04 H new ATOM 0 HE1 PHE B 663 -2.052 -12.636 -3.853 1.00 40.42 H new ATOM 0 HE2 PHE B 663 -0.628 -8.770 -4.943 1.00 53.12 H new ATOM 0 HZ PHE B 663 -0.516 -11.220 -5.155 1.00 75.31 H new ATOM 1077 N LEU B 664 -5.719 -10.482 0.176 1.00 15.41 N ATOM 1078 CA LEU B 664 -5.905 -11.547 1.156 1.00 73.01 C ATOM 1079 C LEU B 664 -7.223 -12.278 0.924 1.00 24.21 C ATOM 1080 O LEU B 664 -7.260 -13.507 0.858 1.00 22.31 O ATOM 1081 CB LEU B 664 -5.870 -10.974 2.574 1.00 32.31 C ATOM 1082 CG LEU B 664 -4.538 -10.368 3.021 1.00 51.21 C ATOM 1083 CD1 LEU B 664 -4.522 -10.169 4.528 1.00 20.23 C ATOM 1084 CD2 LEU B 664 -3.378 -11.251 2.585 1.00 23.44 C ATOM 0 H LEU B 664 -5.587 -9.555 0.580 1.00 15.41 H new ATOM 0 HA LEU B 664 -5.090 -12.261 1.038 1.00 73.01 H new ATOM 0 HB2 LEU B 664 -6.640 -10.207 2.653 1.00 32.31 H new ATOM 0 HB3 LEU B 664 -6.138 -11.768 3.272 1.00 32.31 H new ATOM 0 HG LEU B 664 -4.425 -9.394 2.545 1.00 51.21 H new ATOM 0 HD11 LEU B 664 -3.567 -9.737 4.828 1.00 20.23 H new ATOM 0 HD12 LEU B 664 -5.330 -9.496 4.815 1.00 20.23 H new ATOM 0 HD13 LEU B 664 -4.657 -11.130 5.023 1.00 20.23 H new ATOM 0 HD21 LEU B 664 -2.439 -10.805 2.911 1.00 23.44 H new ATOM 0 HD22 LEU B 664 -3.485 -12.239 3.032 1.00 23.44 H new ATOM 0 HD23 LEU B 664 -3.378 -11.342 1.499 1.00 23.44 H new ATOM 1096 N TYR B 665 -8.303 -11.514 0.798 1.00 51.11 N ATOM 1097 CA TYR B 665 -9.623 -12.089 0.572 1.00 51.43 C ATOM 1098 C TYR B 665 -9.630 -12.963 -0.678 1.00 50.42 C ATOM 1099 O TYR B 665 -10.148 -14.080 -0.664 1.00 73.03 O ATOM 1100 CB TYR B 665 -10.670 -10.981 0.439 1.00 74.42 C ATOM 1101 CG TYR B 665 -11.979 -11.452 -0.149 1.00 4.42 C ATOM 1102 CD1 TYR B 665 -12.190 -11.443 -1.523 1.00 73.23 C ATOM 1103 CD2 TYR B 665 -13.008 -11.905 0.667 1.00 74.44 C ATOM 1104 CE1 TYR B 665 -13.386 -11.873 -2.065 1.00 64.30 C ATOM 1105 CE2 TYR B 665 -14.206 -12.338 0.134 1.00 4.12 C ATOM 1106 CZ TYR B 665 -14.391 -12.319 -1.233 1.00 50.03 C ATOM 1107 OH TYR B 665 -15.584 -12.748 -1.768 1.00 62.41 O ATOM 0 H TYR B 665 -8.290 -10.495 0.849 1.00 51.11 H new ATOM 0 HA TYR B 665 -9.871 -12.713 1.431 1.00 51.43 H new ATOM 0 HB2 TYR B 665 -10.857 -10.550 1.423 1.00 74.42 H new ATOM 0 HB3 TYR B 665 -10.266 -10.185 -0.186 1.00 74.42 H new ATOM 0 HD1 TYR B 665 -11.406 -11.094 -2.178 1.00 73.23 H new ATOM 0 HD2 TYR B 665 -12.868 -11.919 1.738 1.00 74.44 H new ATOM 0 HE1 TYR B 665 -13.533 -11.860 -3.135 1.00 64.30 H new ATOM 0 HE2 TYR B 665 -14.994 -12.690 0.784 1.00 4.12 H new ATOM 0 HH TYR B 665 -16.184 -13.030 -1.046 1.00 62.41 H new ATOM 1117 N TRP B 666 -9.052 -12.447 -1.756 1.00 64.10 N ATOM 1118 CA TRP B 666 -8.991 -13.180 -3.015 1.00 73.32 C ATOM 1119 C TRP B 666 -8.198 -14.472 -2.855 1.00 55.32 C ATOM 1120 O TRP B 666 -8.674 -15.552 -3.208 1.00 33.22 O ATOM 1121 CB TRP B 666 -8.360 -12.311 -4.105 1.00 52.24 C ATOM 1122 CG TRP B 666 -9.008 -12.476 -5.446 1.00 72.11 C ATOM 1123 CD1 TRP B 666 -10.110 -11.817 -5.910 1.00 51.42 C ATOM 1124 CD2 TRP B 666 -8.594 -13.358 -6.495 1.00 54.33 C ATOM 1125 NE1 TRP B 666 -10.407 -12.236 -7.184 1.00 51.15 N ATOM 1126 CE2 TRP B 666 -9.492 -13.181 -7.566 1.00 73.25 C ATOM 1127 CE3 TRP B 666 -7.553 -14.280 -6.634 1.00 31.04 C ATOM 1128 CZ2 TRP B 666 -9.378 -13.892 -8.758 1.00 71.33 C ATOM 1129 CZ3 TRP B 666 -7.441 -14.985 -7.817 1.00 64.13 C ATOM 1130 CH2 TRP B 666 -8.348 -14.787 -8.867 1.00 54.30 C ATOM 0 H TRP B 666 -8.619 -11.524 -1.784 1.00 64.10 H new ATOM 0 HA TRP B 666 -10.009 -13.435 -3.308 1.00 73.32 H new ATOM 0 HB2 TRP B 666 -8.421 -11.265 -3.806 1.00 52.24 H new ATOM 0 HB3 TRP B 666 -7.301 -12.557 -4.188 1.00 52.24 H new ATOM 0 HD1 TRP B 666 -10.667 -11.075 -5.357 1.00 51.42 H new ATOM 0 HE1 TRP B 666 -11.183 -11.898 -7.753 1.00 51.15 H new ATOM 0 HE3 TRP B 666 -6.849 -14.439 -5.831 1.00 31.04 H new ATOM 0 HZ2 TRP B 666 -10.077 -13.743 -9.567 1.00 71.33 H new ATOM 0 HZ3 TRP B 666 -6.641 -15.701 -7.935 1.00 64.13 H new ATOM 0 HH2 TRP B 666 -8.232 -15.352 -9.780 1.00 54.30 H new ATOM 1141 N ARG B 667 -6.987 -14.356 -2.321 1.00 12.20 N ATOM 1142 CA ARG B 667 -6.127 -15.516 -2.115 1.00 15.44 C ATOM 1143 C ARG B 667 -6.828 -16.565 -1.256 1.00 61.41 C ATOM 1144 O ARG B 667 -6.602 -17.764 -1.416 1.00 50.33 O ATOM 1145 CB ARG B 667 -4.815 -15.094 -1.452 1.00 34.13 C ATOM 1146 CG ARG B 667 -3.713 -14.757 -2.443 1.00 2.31 C ATOM 1147 CD ARG B 667 -2.497 -14.169 -1.746 1.00 32.03 C ATOM 1148 NE ARG B 667 -2.017 -15.026 -0.665 1.00 4.31 N ATOM 1149 CZ ARG B 667 -2.405 -14.899 0.600 1.00 62.53 C ATOM 1150 NH1 ARG B 667 -3.271 -13.955 0.940 1.00 21.20 N ATOM 1151 NH2 ARG B 667 -1.924 -15.717 1.527 1.00 20.21 N ATOM 0 H ARG B 667 -6.578 -13.470 -2.023 1.00 12.20 H new ATOM 0 HA ARG B 667 -5.909 -15.953 -3.089 1.00 15.44 H new ATOM 0 HB2 ARG B 667 -5.000 -14.226 -0.819 1.00 34.13 H new ATOM 0 HB3 ARG B 667 -4.472 -15.897 -0.800 1.00 34.13 H new ATOM 0 HG2 ARG B 667 -3.423 -15.657 -2.986 1.00 2.31 H new ATOM 0 HG3 ARG B 667 -4.090 -14.048 -3.180 1.00 2.31 H new ATOM 0 HD2 ARG B 667 -1.699 -14.022 -2.473 1.00 32.03 H new ATOM 0 HD3 ARG B 667 -2.749 -13.187 -1.345 1.00 32.03 H new ATOM 0 HE ARG B 667 -1.348 -15.761 -0.893 1.00 4.31 H new ATOM 0 HH11 ARG B 667 -3.642 -13.323 0.230 1.00 21.20 H new ATOM 0 HH12 ARG B 667 -3.567 -13.860 1.912 1.00 21.20 H new ATOM 0 HH21 ARG B 667 -1.256 -16.444 1.269 1.00 20.21 H new ATOM 0 HH22 ARG B 667 -2.222 -15.619 2.498 1.00 20.21 H new ATOM 1165 N GLY B 668 -7.679 -16.105 -0.345 1.00 54.32 N ATOM 1166 CA GLY B 668 -8.399 -17.017 0.526 1.00 31.11 C ATOM 1167 C GLY B 668 -9.658 -17.562 -0.119 1.00 10.23 C ATOM 1168 O GLY B 668 -10.093 -18.670 0.192 1.00 55.52 O ATOM 0 H GLY B 668 -7.883 -15.117 -0.194 1.00 54.32 H new ATOM 0 HA2 GLY B 668 -7.746 -17.846 0.798 1.00 31.11 H new ATOM 0 HA3 GLY B 668 -8.662 -16.501 1.450 1.00 31.11 H new