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= -1.87 (180deg=-3.93!) 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 36:sc= 0.0894 USER MOD Single : B 641 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : B 643 THR OG1 : rot 85:sc= 0.398 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 68:sc= 0.497 USER MOD Single : B 657 MET CE :methyl -112:sc= -0.323 (180deg=-4.09!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.83 (180deg=-3.88!) USER MOD Single : B 662 THR OG1 : rot 80:sc= 1.14 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.004 4.474 0.619 1.00 30.24 N ATOM 261 CA VAL A 654 6.009 3.436 0.814 1.00 34.43 C ATOM 262 C VAL A 654 5.358 2.077 1.040 1.00 61.43 C ATOM 263 O VAL A 654 5.867 1.052 0.586 1.00 42.42 O ATOM 264 CB VAL A 654 6.924 3.760 2.010 1.00 74.34 C ATOM 265 CG1 VAL A 654 7.946 2.651 2.215 1.00 53.20 C ATOM 266 CG2 VAL A 654 7.615 5.100 1.805 1.00 3.31 C ATOM 0 HA VAL A 654 6.609 3.401 -0.095 1.00 34.43 H new ATOM 0 HB VAL A 654 6.309 3.827 2.908 1.00 74.34 H new ATOM 0 HG11 VAL A 654 8.584 2.897 3.064 1.00 53.20 H new ATOM 0 HG12 VAL A 654 7.429 1.711 2.409 1.00 53.20 H new ATOM 0 HG13 VAL A 654 8.558 2.550 1.319 1.00 53.20 H new ATOM 0 HG21 VAL A 654 8.257 5.313 2.660 1.00 3.31 H new ATOM 0 HG22 VAL A 654 8.218 5.063 0.898 1.00 3.31 H new ATOM 0 HG23 VAL A 654 6.865 5.885 1.710 1.00 3.31 H new ATOM 276 N ILE A 655 4.231 2.076 1.744 1.00 42.40 N ATOM 277 CA ILE A 655 3.510 0.841 2.028 1.00 23.14 C ATOM 278 C ILE A 655 2.931 0.237 0.753 1.00 71.34 C ATOM 279 O ILE A 655 3.156 -0.937 0.453 1.00 22.23 O ATOM 280 CB ILE A 655 2.368 1.076 3.035 1.00 63.20 C ATOM 281 CG1 ILE A 655 2.934 1.487 4.395 1.00 71.15 C ATOM 282 CG2 ILE A 655 1.513 -0.175 3.167 1.00 0.14 C ATOM 283 CD1 ILE A 655 1.974 2.308 5.227 1.00 74.41 C ATOM 0 H ILE A 655 3.798 2.916 2.128 1.00 42.40 H new ATOM 0 HA ILE A 655 4.230 0.147 2.462 1.00 23.14 H new ATOM 0 HB ILE A 655 1.738 1.885 2.665 1.00 63.20 H new ATOM 0 HG12 ILE A 655 3.209 0.591 4.951 1.00 71.15 H new ATOM 0 HG13 ILE A 655 3.849 2.059 4.241 1.00 71.15 H new ATOM 0 HG21 ILE A 655 0.710 0.007 3.882 1.00 0.14 H new ATOM 0 HG22 ILE A 655 1.085 -0.427 2.197 1.00 0.14 H new ATOM 0 HG23 ILE A 655 2.130 -1.002 3.517 1.00 0.14 H new ATOM 0 HD11 ILE A 655 2.443 2.563 6.177 1.00 74.41 H new ATOM 0 HD12 ILE A 655 1.718 3.222 4.691 1.00 74.41 H new ATOM 0 HD13 ILE A 655 1.068 1.731 5.413 1.00 74.41 H new ATOM 295 N PHE A 656 2.188 1.045 0.005 1.00 22.32 N ATOM 296 CA PHE A 656 1.579 0.590 -1.239 1.00 33.13 C ATOM 297 C PHE A 656 2.641 0.093 -2.215 1.00 22.15 C ATOM 298 O PHE A 656 2.453 -0.916 -2.893 1.00 45.54 O ATOM 299 CB PHE A 656 0.770 1.720 -1.878 1.00 23.14 C ATOM 300 CG PHE A 656 0.365 1.439 -3.297 1.00 24.20 C ATOM 301 CD1 PHE A 656 -0.054 0.174 -3.675 1.00 54.01 C ATOM 302 CD2 PHE A 656 0.404 2.441 -4.254 1.00 0.13 C ATOM 303 CE1 PHE A 656 -0.425 -0.087 -4.980 1.00 14.01 C ATOM 304 CE2 PHE A 656 0.033 2.186 -5.561 1.00 14.11 C ATOM 305 CZ PHE A 656 -0.383 0.920 -5.924 1.00 23.43 C ATOM 0 H PHE A 656 1.993 2.019 0.239 1.00 22.32 H new ATOM 0 HA PHE A 656 0.910 -0.239 -1.006 1.00 33.13 H new ATOM 0 HB2 PHE A 656 -0.125 1.898 -1.282 1.00 23.14 H new ATOM 0 HB3 PHE A 656 1.358 2.637 -1.851 1.00 23.14 H new ATOM 0 HD1 PHE A 656 -0.091 -0.617 -2.941 1.00 54.01 H new ATOM 0 HD2 PHE A 656 0.728 3.433 -3.975 1.00 0.13 H new ATOM 0 HE1 PHE A 656 -0.748 -1.078 -5.262 1.00 14.01 H new ATOM 0 HE2 PHE A 656 0.068 2.975 -6.297 1.00 14.11 H new ATOM 0 HZ PHE A 656 -0.675 0.718 -6.944 1.00 23.43 H new ATOM 315 N MET A 657 3.757 0.812 -2.282 1.00 3.21 N ATOM 316 CA MET A 657 4.850 0.445 -3.175 1.00 51.44 C ATOM 317 C MET A 657 5.560 -0.809 -2.677 1.00 41.23 C ATOM 318 O MET A 657 5.684 -1.794 -3.405 1.00 24.20 O ATOM 319 CB MET A 657 5.849 1.597 -3.295 1.00 14.43 C ATOM 320 CG MET A 657 5.281 2.823 -3.991 1.00 24.30 C ATOM 321 SD MET A 657 6.556 3.822 -4.787 1.00 42.51 S ATOM 322 CE MET A 657 7.362 4.542 -3.360 1.00 52.31 C ATOM 0 H MET A 657 3.928 1.652 -1.729 1.00 3.21 H new ATOM 0 HA MET A 657 4.428 0.237 -4.158 1.00 51.44 H new ATOM 0 HB2 MET A 657 6.187 1.879 -2.298 1.00 14.43 H new ATOM 0 HB3 MET A 657 6.726 1.252 -3.843 1.00 14.43 H new ATOM 0 HG2 MET A 657 4.553 2.507 -4.738 1.00 24.30 H new ATOM 0 HG3 MET A 657 4.747 3.434 -3.264 1.00 24.30 H new ATOM 0 HE1 MET A 657 8.176 5.188 -3.689 1.00 52.31 H new ATOM 0 HE2 MET A 657 6.640 5.129 -2.792 1.00 52.31 H new ATOM 0 HE3 MET A 657 7.761 3.748 -2.729 1.00 52.31 H new ATOM 332 N MET A 658 6.025 -0.767 -1.433 1.00 61.34 N ATOM 333 CA MET A 658 6.722 -1.901 -0.839 1.00 74.21 C ATOM 334 C MET A 658 5.851 -3.152 -0.870 1.00 43.13 C ATOM 335 O MET A 658 6.272 -4.202 -1.358 1.00 63.33 O ATOM 336 CB MET A 658 7.124 -1.582 0.603 1.00 10.00 C ATOM 337 CG MET A 658 8.335 -0.668 0.709 1.00 44.45 C ATOM 338 SD MET A 658 9.095 -0.709 2.343 1.00 41.01 S ATOM 339 CE MET A 658 7.646 -0.636 3.392 1.00 12.51 C ATOM 0 H MET A 658 5.932 0.040 -0.817 1.00 61.34 H new ATOM 0 HA MET A 658 7.621 -2.090 -1.426 1.00 74.21 H new ATOM 0 HB2 MET A 658 6.281 -1.115 1.112 1.00 10.00 H new ATOM 0 HB3 MET A 658 7.336 -2.514 1.127 1.00 10.00 H new ATOM 0 HG2 MET A 658 9.073 -0.961 -0.038 1.00 44.45 H new ATOM 0 HG3 MET A 658 8.035 0.354 0.478 1.00 44.45 H new ATOM 0 HE1 MET A 658 7.889 -0.104 4.312 1.00 12.51 H new ATOM 0 HE2 MET A 658 6.845 -0.111 2.871 1.00 12.51 H new ATOM 0 HE3 MET A 658 7.320 -1.648 3.633 1.00 12.51 H new ATOM 349 N LEU A 659 4.635 -3.035 -0.348 1.00 62.02 N ATOM 350 CA LEU A 659 3.705 -4.157 -0.317 1.00 12.42 C ATOM 351 C LEU A 659 3.496 -4.731 -1.715 1.00 42.32 C ATOM 352 O LEU A 659 3.604 -5.938 -1.925 1.00 14.10 O ATOM 353 CB LEU A 659 2.363 -3.717 0.271 1.00 2.13 C ATOM 354 CG LEU A 659 2.347 -3.443 1.776 1.00 42.51 C ATOM 355 CD1 LEU A 659 0.930 -3.167 2.253 1.00 50.10 C ATOM 356 CD2 LEU A 659 2.949 -4.615 2.537 1.00 43.05 C ATOM 0 H LEU A 659 4.270 -2.174 0.060 1.00 62.02 H new ATOM 0 HA LEU A 659 4.135 -4.935 0.315 1.00 12.42 H new ATOM 0 HB2 LEU A 659 2.041 -2.813 -0.246 1.00 2.13 H new ATOM 0 HB3 LEU A 659 1.624 -4.488 0.054 1.00 2.13 H new ATOM 0 HG LEU A 659 2.953 -2.558 1.972 1.00 42.51 H new ATOM 0 HD11 LEU A 659 0.938 -2.974 3.326 1.00 50.10 H new ATOM 0 HD12 LEU A 659 0.534 -2.296 1.731 1.00 50.10 H new ATOM 0 HD13 LEU A 659 0.301 -4.032 2.045 1.00 50.10 H new ATOM 0 HD21 LEU A 659 2.930 -4.403 3.606 1.00 43.05 H new ATOM 0 HD22 LEU A 659 2.370 -5.516 2.335 1.00 43.05 H new ATOM 0 HD23 LEU A 659 3.980 -4.767 2.216 1.00 43.05 H new ATOM 368 N GLY A 660 3.198 -3.856 -2.670 1.00 23.42 N ATOM 369 CA GLY A 660 2.982 -4.293 -4.037 1.00 11.35 C ATOM 370 C GLY A 660 4.203 -4.964 -4.631 1.00 74.24 C ATOM 371 O GLY A 660 4.115 -6.068 -5.167 1.00 33.00 O ATOM 0 H GLY A 660 3.102 -2.851 -2.521 1.00 23.42 H new ATOM 0 HA2 GLY A 660 2.141 -4.986 -4.065 1.00 11.35 H new ATOM 0 HA3 GLY A 660 2.708 -3.435 -4.651 1.00 11.35 H new ATOM 375 N GLY A 661 5.349 -4.294 -4.539 1.00 42.42 N ATOM 376 CA GLY A 661 6.576 -4.848 -5.078 1.00 30.52 C ATOM 377 C GLY A 661 7.025 -6.093 -4.340 1.00 53.30 C ATOM 378 O GLY A 661 7.613 -6.998 -4.932 1.00 52.42 O ATOM 0 H GLY A 661 5.448 -3.378 -4.101 1.00 42.42 H new ATOM 0 HA2 GLY A 661 6.431 -5.087 -6.132 1.00 30.52 H new ATOM 0 HA3 GLY A 661 7.363 -4.096 -5.027 1.00 30.52 H new ATOM 382 N THR A 662 6.749 -6.140 -3.040 1.00 23.11 N ATOM 383 CA THR A 662 7.130 -7.281 -2.219 1.00 52.45 C ATOM 384 C THR A 662 6.244 -8.488 -2.508 1.00 65.54 C ATOM 385 O THR A 662 6.738 -9.582 -2.783 1.00 72.51 O ATOM 386 CB THR A 662 7.046 -6.947 -0.717 1.00 24.03 C ATOM 387 OG1 THR A 662 8.014 -5.947 -0.384 1.00 35.51 O ATOM 388 CG2 THR A 662 7.280 -8.189 0.128 1.00 51.23 C ATOM 0 H THR A 662 6.263 -5.400 -2.534 1.00 23.11 H new ATOM 0 HA THR A 662 8.162 -7.521 -2.474 1.00 52.45 H new ATOM 0 HB THR A 662 6.046 -6.568 -0.507 1.00 24.03 H new ATOM 0 HG1 THR A 662 7.678 -5.065 -0.649 1.00 35.51 H new ATOM 0 HG21 THR A 662 7.216 -7.928 1.184 1.00 51.23 H new ATOM 0 HG22 THR A 662 6.523 -8.937 -0.107 1.00 51.23 H new ATOM 0 HG23 THR A 662 8.269 -8.594 -0.086 1.00 51.23 H new ATOM 396 N PHE A 663 4.933 -8.282 -2.447 1.00 13.31 N ATOM 397 CA PHE A 663 3.978 -9.354 -2.702 1.00 5.44 C ATOM 398 C PHE A 663 4.221 -9.984 -4.070 1.00 72.43 C ATOM 399 O PHE A 663 4.404 -11.198 -4.184 1.00 12.12 O ATOM 400 CB PHE A 663 2.546 -8.820 -2.623 1.00 32.51 C ATOM 401 CG PHE A 663 1.559 -9.823 -2.100 1.00 71.22 C ATOM 402 CD1 PHE A 663 1.453 -11.077 -2.679 1.00 62.53 C ATOM 403 CD2 PHE A 663 0.739 -9.514 -1.027 1.00 0.43 C ATOM 404 CE1 PHE A 663 0.546 -12.003 -2.200 1.00 13.02 C ATOM 405 CE2 PHE A 663 -0.171 -10.435 -0.543 1.00 71.43 C ATOM 406 CZ PHE A 663 -0.266 -11.682 -1.130 1.00 53.20 C ATOM 0 H PHE A 663 4.507 -7.382 -2.223 1.00 13.31 H new ATOM 0 HA PHE A 663 4.117 -10.119 -1.938 1.00 5.44 H new ATOM 0 HB2 PHE A 663 2.531 -7.939 -1.982 1.00 32.51 H new ATOM 0 HB3 PHE A 663 2.232 -8.497 -3.616 1.00 32.51 H new ATOM 0 HD1 PHE A 663 2.087 -11.334 -3.515 1.00 62.53 H new ATOM 0 HD2 PHE A 663 0.812 -8.541 -0.563 1.00 0.43 H new ATOM 0 HE1 PHE A 663 0.472 -12.976 -2.662 1.00 13.02 H new ATOM 0 HE2 PHE A 663 -0.806 -10.180 0.292 1.00 71.43 H new ATOM 0 HZ PHE A 663 -0.974 -12.405 -0.753 1.00 53.20 H new ATOM 416 N LEU A 664 4.224 -9.153 -5.106 1.00 64.00 N ATOM 417 CA LEU A 664 4.445 -9.629 -6.468 1.00 24.04 C ATOM 418 C LEU A 664 5.785 -10.347 -6.583 1.00 52.43 C ATOM 419 O LEU A 664 5.865 -11.450 -7.125 1.00 62.31 O ATOM 420 CB LEU A 664 4.396 -8.458 -7.451 1.00 45.02 C ATOM 421 CG LEU A 664 3.048 -7.750 -7.585 1.00 45.21 C ATOM 422 CD1 LEU A 664 3.036 -6.851 -8.812 1.00 44.55 C ATOM 423 CD2 LEU A 664 1.916 -8.765 -7.655 1.00 52.55 C ATOM 0 H LEU A 664 4.076 -8.147 -5.030 1.00 64.00 H new ATOM 0 HA LEU A 664 3.653 -10.336 -6.713 1.00 24.04 H new ATOM 0 HB2 LEU A 664 5.141 -7.723 -7.147 1.00 45.02 H new ATOM 0 HB3 LEU A 664 4.691 -8.823 -8.435 1.00 45.02 H new ATOM 0 HG LEU A 664 2.898 -7.128 -6.703 1.00 45.21 H new ATOM 0 HD11 LEU A 664 2.068 -6.356 -8.891 1.00 44.55 H new ATOM 0 HD12 LEU A 664 3.821 -6.101 -8.721 1.00 44.55 H new ATOM 0 HD13 LEU A 664 3.210 -7.452 -9.705 1.00 44.55 H new ATOM 0 HD21 LEU A 664 0.964 -8.242 -7.750 1.00 52.55 H new ATOM 0 HD22 LEU A 664 2.062 -9.414 -8.519 1.00 52.55 H new ATOM 0 HD23 LEU A 664 1.910 -9.367 -6.746 1.00 52.55 H new ATOM 435 N TYR A 665 6.835 -9.719 -6.066 1.00 10.33 N ATOM 436 CA TYR A 665 8.172 -10.298 -6.110 1.00 45.11 C ATOM 437 C TYR A 665 8.203 -11.650 -5.404 1.00 45.03 C ATOM 438 O TYR A 665 8.734 -12.627 -5.933 1.00 1.12 O ATOM 439 CB TYR A 665 9.183 -9.350 -5.465 1.00 64.30 C ATOM 440 CG TYR A 665 10.499 -10.011 -5.120 1.00 1.01 C ATOM 441 CD1 TYR A 665 10.691 -10.616 -3.884 1.00 41.13 C ATOM 442 CD2 TYR A 665 11.550 -10.030 -6.030 1.00 13.53 C ATOM 443 CE1 TYR A 665 11.891 -11.221 -3.565 1.00 35.14 C ATOM 444 CE2 TYR A 665 12.752 -10.634 -5.718 1.00 40.11 C ATOM 445 CZ TYR A 665 12.918 -11.228 -4.485 1.00 71.33 C ATOM 446 OH TYR A 665 14.115 -11.829 -4.170 1.00 62.44 O ATOM 0 H TYR A 665 6.786 -8.807 -5.611 1.00 10.33 H new ATOM 0 HA TYR A 665 8.441 -10.448 -7.156 1.00 45.11 H new ATOM 0 HB2 TYR A 665 9.371 -8.517 -6.143 1.00 64.30 H new ATOM 0 HB3 TYR A 665 8.748 -8.931 -4.558 1.00 64.30 H new ATOM 0 HD1 TYR A 665 9.889 -10.613 -3.161 1.00 41.13 H new ATOM 0 HD2 TYR A 665 11.424 -9.565 -6.997 1.00 13.53 H new ATOM 0 HE1 TYR A 665 12.024 -11.686 -2.600 1.00 35.14 H new ATOM 0 HE2 TYR A 665 13.558 -10.641 -6.437 1.00 40.11 H new ATOM 0 HH TYR A 665 14.732 -11.747 -4.927 1.00 62.44 H new ATOM 456 N TRP A 666 7.630 -11.698 -4.207 1.00 23.43 N ATOM 457 CA TRP A 666 7.590 -12.930 -3.428 1.00 75.53 C ATOM 458 C TRP A 666 6.879 -14.038 -4.196 1.00 22.31 C ATOM 459 O TRP A 666 7.410 -15.138 -4.350 1.00 44.02 O ATOM 460 CB TRP A 666 6.890 -12.689 -2.089 1.00 22.11 C ATOM 461 CG TRP A 666 7.474 -13.483 -0.961 1.00 74.14 C ATOM 462 CD1 TRP A 666 8.564 -13.155 -0.206 1.00 61.45 C ATOM 463 CD2 TRP A 666 7.001 -14.738 -0.462 1.00 41.34 C ATOM 464 NE1 TRP A 666 8.797 -14.132 0.732 1.00 34.53 N ATOM 465 CE2 TRP A 666 7.852 -15.113 0.597 1.00 51.10 C ATOM 466 CE3 TRP A 666 5.941 -15.582 -0.805 1.00 14.34 C ATOM 467 CZ2 TRP A 666 7.673 -16.294 1.312 1.00 55.44 C ATOM 468 CZ3 TRP A 666 5.765 -16.753 -0.093 1.00 41.53 C ATOM 469 CH2 TRP A 666 6.627 -17.101 0.956 1.00 71.12 C ATOM 0 H TRP A 666 7.187 -10.898 -3.755 1.00 23.43 H new ATOM 0 HA TRP A 666 8.617 -13.245 -3.241 1.00 75.53 H new ATOM 0 HB2 TRP A 666 6.946 -11.628 -1.844 1.00 22.11 H new ATOM 0 HB3 TRP A 666 5.834 -12.938 -2.190 1.00 22.11 H new ATOM 0 HD1 TRP A 666 9.156 -12.260 -0.328 1.00 61.45 H new ATOM 0 HE1 TRP A 666 9.552 -14.127 1.418 1.00 34.53 H new ATOM 0 HE3 TRP A 666 5.272 -15.323 -1.612 1.00 14.34 H new ATOM 0 HZ2 TRP A 666 8.337 -16.564 2.120 1.00 55.44 H new ATOM 0 HZ3 TRP A 666 4.949 -17.412 -0.349 1.00 41.53 H new ATOM 0 HH2 TRP A 666 6.462 -18.023 1.493 1.00 71.12 H new ATOM 710 N THR B 640 -7.459 25.919 0.944 1.00 43.34 N ATOM 711 CA THR B 640 -7.860 25.203 -0.261 1.00 50.12 C ATOM 712 C THR B 640 -6.917 24.040 -0.549 1.00 32.32 C ATOM 713 O THR B 640 -7.344 22.981 -1.009 1.00 41.43 O ATOM 714 CB THR B 640 -7.892 26.138 -1.485 1.00 43.51 C ATOM 715 OG1 THR B 640 -8.744 27.259 -1.223 1.00 41.55 O ATOM 716 CG2 THR B 640 -8.385 25.397 -2.719 1.00 54.43 C ATOM 0 HA THR B 640 -8.863 24.818 -0.081 1.00 50.12 H new ATOM 0 HB THR B 640 -6.878 26.490 -1.673 1.00 43.51 H new ATOM 0 HG1 THR B 640 -8.664 27.518 -0.281 1.00 41.55 H new ATOM 0 HG21 THR B 640 -8.399 26.077 -3.570 1.00 54.43 H new ATOM 0 HG22 THR B 640 -7.718 24.562 -2.933 1.00 54.43 H new ATOM 0 HG23 THR B 640 -9.392 25.020 -2.539 1.00 54.43 H new ATOM 724 N HIS B 641 -5.633 24.244 -0.273 1.00 60.14 N ATOM 725 CA HIS B 641 -4.628 23.210 -0.502 1.00 23.13 C ATOM 726 C HIS B 641 -4.980 21.934 0.256 1.00 0.45 C ATOM 727 O HIS B 641 -4.483 20.853 -0.062 1.00 73.12 O ATOM 728 CB HIS B 641 -3.248 23.708 -0.074 1.00 74.12 C ATOM 729 CG HIS B 641 -3.053 23.732 1.411 1.00 52.43 C ATOM 730 ND1 HIS B 641 -2.020 23.075 2.046 1.00 10.21 N ATOM 731 CD2 HIS B 641 -3.767 24.340 2.387 1.00 50.34 C ATOM 732 CE1 HIS B 641 -2.107 23.277 3.349 1.00 64.32 C ATOM 733 NE2 HIS B 641 -3.158 24.041 3.581 1.00 14.44 N ATOM 0 H HIS B 641 -5.263 25.114 0.109 1.00 60.14 H new ATOM 0 HA HIS B 641 -4.610 22.984 -1.568 1.00 23.13 H new ATOM 0 HB2 HIS B 641 -2.486 23.070 -0.522 1.00 74.12 H new ATOM 0 HB3 HIS B 641 -3.095 24.713 -0.468 1.00 74.12 H new ATOM 0 HD2 HIS B 641 -4.650 24.947 2.252 1.00 50.34 H new ATOM 0 HE1 HIS B 641 -1.433 22.884 4.096 1.00 64.32 H new ATOM 0 HE2 HIS B 641 -3.468 24.358 4.499 1.00 14.44 H new ATOM 741 N LEU B 642 -5.839 22.066 1.261 1.00 1.43 N ATOM 742 CA LEU B 642 -6.258 20.924 2.066 1.00 61.12 C ATOM 743 C LEU B 642 -7.056 19.930 1.227 1.00 31.44 C ATOM 744 O LEU B 642 -6.985 18.720 1.445 1.00 45.34 O ATOM 745 CB LEU B 642 -7.096 21.393 3.256 1.00 53.41 C ATOM 746 CG LEU B 642 -6.315 21.913 4.463 1.00 14.31 C ATOM 747 CD1 LEU B 642 -7.181 22.845 5.297 1.00 51.23 C ATOM 748 CD2 LEU B 642 -5.807 20.755 5.309 1.00 50.21 C ATOM 0 H LEU B 642 -6.259 22.953 1.538 1.00 1.43 H new ATOM 0 HA LEU B 642 -5.363 20.423 2.435 1.00 61.12 H new ATOM 0 HB2 LEU B 642 -7.766 22.182 2.915 1.00 53.41 H new ATOM 0 HB3 LEU B 642 -7.722 20.563 3.584 1.00 53.41 H new ATOM 0 HG LEU B 642 -5.455 22.476 4.100 1.00 14.31 H new ATOM 0 HD11 LEU B 642 -6.609 23.206 6.152 1.00 51.23 H new ATOM 0 HD12 LEU B 642 -7.495 23.692 4.687 1.00 51.23 H new ATOM 0 HD13 LEU B 642 -8.060 22.306 5.650 1.00 51.23 H new ATOM 0 HD21 LEU B 642 -5.253 21.144 6.164 1.00 50.21 H new ATOM 0 HD22 LEU B 642 -6.652 20.164 5.663 1.00 50.21 H new ATOM 0 HD23 LEU B 642 -5.151 20.126 4.708 1.00 50.21 H new ATOM 760 N THR B 643 -7.814 20.448 0.266 1.00 20.25 N ATOM 761 CA THR B 643 -8.625 19.608 -0.606 1.00 72.12 C ATOM 762 C THR B 643 -7.758 18.617 -1.374 1.00 23.31 C ATOM 763 O THR B 643 -7.980 17.408 -1.314 1.00 72.34 O ATOM 764 CB THR B 643 -9.432 20.453 -1.609 1.00 61.20 C ATOM 765 OG1 THR B 643 -9.964 21.611 -0.957 1.00 2.31 O ATOM 766 CG2 THR B 643 -10.566 19.639 -2.214 1.00 75.24 C ATOM 0 H THR B 643 -7.883 21.447 0.072 1.00 20.25 H new ATOM 0 HA THR B 643 -9.317 19.061 0.035 1.00 72.12 H new ATOM 0 HB THR B 643 -8.762 20.764 -2.411 1.00 61.20 H new ATOM 0 HG1 THR B 643 -9.290 22.322 -0.953 1.00 2.31 H new ATOM 0 HG21 THR B 643 -11.122 20.257 -2.919 1.00 75.24 H new ATOM 0 HG22 THR B 643 -10.155 18.774 -2.735 1.00 75.24 H new ATOM 0 HG23 THR B 643 -11.235 19.302 -1.422 1.00 75.24 H new ATOM 774 N MET B 644 -6.771 19.137 -2.096 1.00 53.32 N ATOM 775 CA MET B 644 -5.869 18.297 -2.875 1.00 43.45 C ATOM 776 C MET B 644 -5.085 17.354 -1.968 1.00 31.30 C ATOM 777 O MET B 644 -5.025 16.149 -2.212 1.00 51.13 O ATOM 778 CB MET B 644 -4.905 19.162 -3.688 1.00 73.11 C ATOM 779 CG MET B 644 -5.588 19.981 -4.771 1.00 54.22 C ATOM 780 SD MET B 644 -5.744 19.084 -6.327 1.00 53.04 S ATOM 781 CE MET B 644 -7.512 19.176 -6.595 1.00 71.20 C ATOM 0 H MET B 644 -6.576 20.136 -2.158 1.00 53.32 H new ATOM 0 HA MET B 644 -6.471 17.698 -3.558 1.00 43.45 H new ATOM 0 HB2 MET B 644 -4.377 19.836 -3.013 1.00 73.11 H new ATOM 0 HB3 MET B 644 -4.154 18.520 -4.149 1.00 73.11 H new ATOM 0 HG2 MET B 644 -6.579 20.277 -4.426 1.00 54.22 H new ATOM 0 HG3 MET B 644 -5.022 20.897 -4.940 1.00 54.22 H new ATOM 0 HE1 MET B 644 -7.766 18.664 -7.523 1.00 71.20 H new ATOM 0 HE2 MET B 644 -8.031 18.700 -5.763 1.00 71.20 H new ATOM 0 HE3 MET B 644 -7.816 20.221 -6.662 1.00 71.20 H new ATOM 791 N ALA B 645 -4.485 17.911 -0.921 1.00 12.30 N ATOM 792 CA ALA B 645 -3.705 17.119 0.023 1.00 3.14 C ATOM 793 C ALA B 645 -4.552 16.011 0.640 1.00 34.03 C ATOM 794 O ALA B 645 -4.094 14.878 0.796 1.00 35.32 O ATOM 795 CB ALA B 645 -3.128 18.013 1.110 1.00 13.52 C ATOM 0 H ALA B 645 -4.524 18.907 -0.705 1.00 12.30 H new ATOM 0 HA ALA B 645 -2.884 16.652 -0.522 1.00 3.14 H new ATOM 0 HB1 ALA B 645 -2.548 17.409 1.808 1.00 13.52 H new ATOM 0 HB2 ALA B 645 -2.482 18.765 0.657 1.00 13.52 H new ATOM 0 HB3 ALA B 645 -3.940 18.506 1.645 1.00 13.52 H new ATOM 801 N LEU B 646 -5.790 16.344 0.991 1.00 71.14 N ATOM 802 CA LEU B 646 -6.700 15.376 1.593 1.00 3.31 C ATOM 803 C LEU B 646 -6.956 14.207 0.646 1.00 74.30 C ATOM 804 O LEU B 646 -6.954 13.048 1.060 1.00 41.13 O ATOM 805 CB LEU B 646 -8.024 16.051 1.957 1.00 3.01 C ATOM 806 CG LEU B 646 -8.060 16.778 3.301 1.00 71.34 C ATOM 807 CD1 LEU B 646 -9.081 17.904 3.272 1.00 1.34 C ATOM 808 CD2 LEU B 646 -8.371 15.802 4.427 1.00 74.21 C ATOM 0 H LEU B 646 -6.186 17.276 0.869 1.00 71.14 H new ATOM 0 HA LEU B 646 -6.234 14.990 2.499 1.00 3.31 H new ATOM 0 HB2 LEU B 646 -8.271 16.767 1.173 1.00 3.01 H new ATOM 0 HB3 LEU B 646 -8.807 15.293 1.956 1.00 3.01 H new ATOM 0 HG LEU B 646 -7.077 17.212 3.484 1.00 71.34 H new ATOM 0 HD11 LEU B 646 -9.092 18.410 4.237 1.00 1.34 H new ATOM 0 HD12 LEU B 646 -8.814 18.617 2.492 1.00 1.34 H new ATOM 0 HD13 LEU B 646 -10.070 17.494 3.066 1.00 1.34 H new ATOM 0 HD21 LEU B 646 -8.393 16.337 5.377 1.00 74.21 H new ATOM 0 HD22 LEU B 646 -9.342 15.339 4.249 1.00 74.21 H new ATOM 0 HD23 LEU B 646 -7.602 15.031 4.463 1.00 74.21 H new ATOM 820 N THR B 647 -7.173 14.520 -0.628 1.00 14.03 N ATOM 821 CA THR B 647 -7.429 13.496 -1.633 1.00 60.21 C ATOM 822 C THR B 647 -6.254 12.532 -1.746 1.00 64.41 C ATOM 823 O THR B 647 -6.439 11.316 -1.808 1.00 25.44 O ATOM 824 CB THR B 647 -7.700 14.121 -3.014 1.00 10.33 C ATOM 825 OG1 THR B 647 -8.804 15.029 -2.932 1.00 44.10 O ATOM 826 CG2 THR B 647 -8.000 13.044 -4.046 1.00 74.41 C ATOM 0 H THR B 647 -7.176 15.474 -0.988 1.00 14.03 H new ATOM 0 HA THR B 647 -8.315 12.949 -1.310 1.00 60.21 H new ATOM 0 HB THR B 647 -6.806 14.662 -3.325 1.00 10.33 H new ATOM 0 HG1 THR B 647 -8.550 15.804 -2.389 1.00 44.10 H new ATOM 0 HG21 THR B 647 -8.188 13.509 -5.013 1.00 74.41 H new ATOM 0 HG22 THR B 647 -7.147 12.370 -4.127 1.00 74.41 H new ATOM 0 HG23 THR B 647 -8.880 12.480 -3.738 1.00 74.41 H new ATOM 834 N VAL B 648 -5.043 13.082 -1.772 1.00 42.42 N ATOM 835 CA VAL B 648 -3.837 12.268 -1.876 1.00 31.55 C ATOM 836 C VAL B 648 -3.727 11.296 -0.708 1.00 53.50 C ATOM 837 O VAL B 648 -3.513 10.099 -0.902 1.00 14.52 O ATOM 838 CB VAL B 648 -2.572 13.146 -1.920 1.00 1.13 C ATOM 839 CG1 VAL B 648 -1.321 12.280 -1.909 1.00 34.11 C ATOM 840 CG2 VAL B 648 -2.594 14.050 -3.144 1.00 71.41 C ATOM 0 H VAL B 648 -4.872 14.086 -1.723 1.00 42.42 H new ATOM 0 HA VAL B 648 -3.914 11.705 -2.806 1.00 31.55 H new ATOM 0 HB VAL B 648 -2.556 13.777 -1.031 1.00 1.13 H new ATOM 0 HG11 VAL B 648 -0.437 12.917 -1.941 1.00 34.11 H new ATOM 0 HG12 VAL B 648 -1.303 11.679 -1.000 1.00 34.11 H new ATOM 0 HG13 VAL B 648 -1.326 11.623 -2.779 1.00 34.11 H new ATOM 0 HG21 VAL B 648 -1.693 14.663 -3.160 1.00 71.41 H new ATOM 0 HG22 VAL B 648 -2.633 13.440 -4.046 1.00 71.41 H new ATOM 0 HG23 VAL B 648 -3.472 14.695 -3.104 1.00 71.41 H new ATOM 850 N ILE B 649 -3.875 11.818 0.506 1.00 41.23 N ATOM 851 CA ILE B 649 -3.793 10.995 1.706 1.00 40.24 C ATOM 852 C ILE B 649 -4.845 9.891 1.687 1.00 13.13 C ATOM 853 O ILE B 649 -4.532 8.718 1.891 1.00 12.52 O ATOM 854 CB ILE B 649 -3.974 11.840 2.981 1.00 42.11 C ATOM 855 CG1 ILE B 649 -2.870 12.894 3.081 1.00 21.14 C ATOM 856 CG2 ILE B 649 -3.974 10.946 4.212 1.00 42.41 C ATOM 857 CD1 ILE B 649 -2.985 13.776 4.305 1.00 53.53 C ATOM 0 H ILE B 649 -4.052 12.807 0.684 1.00 41.23 H new ATOM 0 HA ILE B 649 -2.799 10.547 1.715 1.00 40.24 H new ATOM 0 HB ILE B 649 -4.935 12.352 2.928 1.00 42.11 H new ATOM 0 HG12 ILE B 649 -1.902 12.394 3.093 1.00 21.14 H new ATOM 0 HG13 ILE B 649 -2.894 13.520 2.189 1.00 21.14 H new ATOM 0 HG21 ILE B 649 -4.103 11.557 5.105 1.00 42.41 H new ATOM 0 HG22 ILE B 649 -4.792 10.230 4.141 1.00 42.41 H new ATOM 0 HG23 ILE B 649 -3.027 10.410 4.272 1.00 42.41 H new ATOM 0 HD11 ILE B 649 -2.170 14.499 4.310 1.00 53.53 H new ATOM 0 HD12 ILE B 649 -3.938 14.304 4.285 1.00 53.53 H new ATOM 0 HD13 ILE B 649 -2.930 13.161 5.203 1.00 53.53 H new ATOM 869 N ALA B 650 -6.093 10.275 1.440 1.00 52.23 N ATOM 870 CA ALA B 650 -7.191 9.317 1.391 1.00 41.35 C ATOM 871 C ALA B 650 -6.965 8.278 0.298 1.00 20.25 C ATOM 872 O ALA B 650 -7.189 7.086 0.506 1.00 62.44 O ATOM 873 CB ALA B 650 -8.512 10.039 1.171 1.00 3.33 C ATOM 0 H ALA B 650 -6.369 11.242 1.271 1.00 52.23 H new ATOM 0 HA ALA B 650 -7.229 8.796 2.348 1.00 41.35 H new ATOM 0 HB1 ALA B 650 -9.323 9.311 1.137 1.00 3.33 H new ATOM 0 HB2 ALA B 650 -8.686 10.737 1.990 1.00 3.33 H new ATOM 0 HB3 ALA B 650 -8.475 10.586 0.229 1.00 3.33 H new ATOM 879 N GLY B 651 -6.520 8.739 -0.867 1.00 3.33 N ATOM 880 CA GLY B 651 -6.272 7.836 -1.977 1.00 15.54 C ATOM 881 C GLY B 651 -5.331 6.708 -1.606 1.00 53.51 C ATOM 882 O GLY B 651 -5.637 5.535 -1.827 1.00 63.03 O ATOM 0 H GLY B 651 -6.327 9.721 -1.062 1.00 3.33 H new ATOM 0 HA2 GLY B 651 -7.218 7.418 -2.320 1.00 15.54 H new ATOM 0 HA3 GLY B 651 -5.851 8.397 -2.811 1.00 15.54 H new ATOM 886 N LEU B 652 -4.181 7.060 -1.040 1.00 43.22 N ATOM 887 CA LEU B 652 -3.190 6.068 -0.639 1.00 43.41 C ATOM 888 C LEU B 652 -3.773 5.099 0.384 1.00 41.14 C ATOM 889 O LEU B 652 -3.686 3.881 0.221 1.00 63.11 O ATOM 890 CB LEU B 652 -1.954 6.758 -0.059 1.00 2.23 C ATOM 891 CG LEU B 652 -1.213 7.707 -0.999 1.00 34.43 C ATOM 892 CD1 LEU B 652 -0.122 8.457 -0.249 1.00 62.43 C ATOM 893 CD2 LEU B 652 -0.624 6.942 -2.175 1.00 30.13 C ATOM 0 H LEU B 652 -3.912 8.025 -0.849 1.00 43.22 H new ATOM 0 HA LEU B 652 -2.900 5.502 -1.524 1.00 43.41 H new ATOM 0 HB2 LEU B 652 -2.257 7.318 0.826 1.00 2.23 H new ATOM 0 HB3 LEU B 652 -1.256 5.990 0.274 1.00 2.23 H new ATOM 0 HG LEU B 652 -1.927 8.435 -1.386 1.00 34.43 H new ATOM 0 HD11 LEU B 652 0.395 9.128 -0.935 1.00 62.43 H new ATOM 0 HD12 LEU B 652 -0.568 9.037 0.559 1.00 62.43 H new ATOM 0 HD13 LEU B 652 0.590 7.744 0.167 1.00 62.43 H new ATOM 0 HD21 LEU B 652 -0.100 7.634 -2.834 1.00 30.13 H new ATOM 0 HD22 LEU B 652 0.076 6.191 -1.807 1.00 30.13 H new ATOM 0 HD23 LEU B 652 -1.425 6.451 -2.728 1.00 30.13 H new ATOM 905 N VAL B 653 -4.370 5.646 1.437 1.00 2.45 N ATOM 906 CA VAL B 653 -4.972 4.830 2.486 1.00 60.54 C ATOM 907 C VAL B 653 -5.950 3.818 1.901 1.00 2.55 C ATOM 908 O VAL B 653 -5.861 2.621 2.175 1.00 33.04 O ATOM 909 CB VAL B 653 -5.707 5.700 3.522 1.00 32.41 C ATOM 910 CG1 VAL B 653 -6.539 4.833 4.454 1.00 42.21 C ATOM 911 CG2 VAL B 653 -4.715 6.543 4.309 1.00 15.14 C ATOM 0 H VAL B 653 -4.450 6.652 1.587 1.00 2.45 H new ATOM 0 HA VAL B 653 -4.158 4.300 2.981 1.00 60.54 H new ATOM 0 HB VAL B 653 -6.381 6.373 2.992 1.00 32.41 H new ATOM 0 HG11 VAL B 653 -7.051 5.466 5.179 1.00 42.21 H new ATOM 0 HG12 VAL B 653 -7.275 4.277 3.873 1.00 42.21 H new ATOM 0 HG13 VAL B 653 -5.888 4.134 4.978 1.00 42.21 H new ATOM 0 HG21 VAL B 653 -5.252 7.152 5.037 1.00 15.14 H new ATOM 0 HG22 VAL B 653 -4.014 5.890 4.829 1.00 15.14 H new ATOM 0 HG23 VAL B 653 -4.167 7.193 3.626 1.00 15.14 H new ATOM 921 N VAL B 654 -6.885 4.307 1.092 1.00 0.14 N ATOM 922 CA VAL B 654 -7.881 3.445 0.466 1.00 15.44 C ATOM 923 C VAL B 654 -7.218 2.321 -0.321 1.00 60.24 C ATOM 924 O VAL B 654 -7.718 1.195 -0.356 1.00 24.45 O ATOM 925 CB VAL B 654 -8.802 4.244 -0.476 1.00 54.05 C ATOM 926 CG1 VAL B 654 -9.811 3.322 -1.143 1.00 13.34 C ATOM 927 CG2 VAL B 654 -9.504 5.358 0.284 1.00 31.23 C ATOM 0 H VAL B 654 -6.973 5.295 0.855 1.00 0.14 H new ATOM 0 HA VAL B 654 -8.480 3.017 1.270 1.00 15.44 H new ATOM 0 HB VAL B 654 -8.191 4.698 -1.256 1.00 54.05 H new ATOM 0 HG11 VAL B 654 -10.453 3.903 -1.805 1.00 13.34 H new ATOM 0 HG12 VAL B 654 -9.284 2.564 -1.723 1.00 13.34 H new ATOM 0 HG13 VAL B 654 -10.420 2.837 -0.380 1.00 13.34 H new ATOM 0 HG21 VAL B 654 -10.150 5.912 -0.397 1.00 31.23 H new ATOM 0 HG22 VAL B 654 -10.105 4.929 1.086 1.00 31.23 H new ATOM 0 HG23 VAL B 654 -8.761 6.033 0.709 1.00 31.23 H new ATOM 937 N ILE B 655 -6.090 2.632 -0.951 1.00 30.10 N ATOM 938 CA ILE B 655 -5.358 1.646 -1.736 1.00 4.00 C ATOM 939 C ILE B 655 -4.771 0.558 -0.844 1.00 41.21 C ATOM 940 O ILE B 655 -4.984 -0.632 -1.076 1.00 10.23 O ATOM 941 CB ILE B 655 -4.221 2.302 -2.543 1.00 72.04 C ATOM 942 CG1 ILE B 655 -4.795 3.254 -3.594 1.00 4.22 C ATOM 943 CG2 ILE B 655 -3.356 1.237 -3.200 1.00 22.22 C ATOM 944 CD1 ILE B 655 -3.844 4.362 -3.988 1.00 44.13 C ATOM 0 H ILE B 655 -5.664 3.558 -0.933 1.00 30.10 H new ATOM 0 HA ILE B 655 -6.073 1.199 -2.427 1.00 4.00 H new ATOM 0 HB ILE B 655 -3.597 2.879 -1.861 1.00 72.04 H new ATOM 0 HG12 ILE B 655 -5.063 2.683 -4.483 1.00 4.22 H new ATOM 0 HG13 ILE B 655 -5.715 3.695 -3.210 1.00 4.22 H new ATOM 0 HG21 ILE B 655 -2.557 1.716 -3.767 1.00 22.22 H new ATOM 0 HG22 ILE B 655 -2.923 0.596 -2.432 1.00 22.22 H new ATOM 0 HG23 ILE B 655 -3.968 0.635 -3.872 1.00 22.22 H new ATOM 0 HD11 ILE B 655 -4.317 4.998 -4.736 1.00 44.13 H new ATOM 0 HD12 ILE B 655 -3.596 4.958 -3.110 1.00 44.13 H new ATOM 0 HD13 ILE B 655 -2.933 3.930 -4.403 1.00 44.13 H new ATOM 956 N PHE B 656 -4.031 0.974 0.179 1.00 0.23 N ATOM 957 CA PHE B 656 -3.414 0.034 1.108 1.00 63.42 C ATOM 958 C PHE B 656 -4.468 -0.846 1.773 1.00 31.04 C ATOM 959 O PHE B 656 -4.262 -2.043 1.966 1.00 64.45 O ATOM 960 CB PHE B 656 -2.616 0.789 2.173 1.00 53.24 C ATOM 961 CG PHE B 656 -2.202 -0.072 3.333 1.00 1.42 C ATOM 962 CD1 PHE B 656 -1.764 -1.371 3.127 1.00 63.21 C ATOM 963 CD2 PHE B 656 -2.249 0.417 4.628 1.00 4.34 C ATOM 964 CE1 PHE B 656 -1.384 -2.165 4.192 1.00 54.00 C ATOM 965 CE2 PHE B 656 -1.870 -0.372 5.698 1.00 63.12 C ATOM 966 CZ PHE B 656 -1.435 -1.665 5.478 1.00 11.55 C ATOM 0 H PHE B 656 -3.844 1.955 0.385 1.00 0.23 H new ATOM 0 HA PHE B 656 -2.737 -0.607 0.543 1.00 63.42 H new ATOM 0 HB2 PHE B 656 -1.726 1.218 1.713 1.00 53.24 H new ATOM 0 HB3 PHE B 656 -3.215 1.621 2.543 1.00 53.24 H new ATOM 0 HD1 PHE B 656 -1.719 -1.767 2.123 1.00 63.21 H new ATOM 0 HD2 PHE B 656 -2.586 1.428 4.804 1.00 4.34 H new ATOM 0 HE1 PHE B 656 -1.047 -3.176 4.019 1.00 54.00 H new ATOM 0 HE2 PHE B 656 -1.914 0.021 6.703 1.00 63.12 H new ATOM 0 HZ PHE B 656 -1.135 -2.284 6.311 1.00 11.55 H new ATOM 976 N MET B 657 -5.600 -0.242 2.122 1.00 30.54 N ATOM 977 CA MET B 657 -6.687 -0.970 2.765 1.00 1.04 C ATOM 978 C MET B 657 -7.388 -1.889 1.771 1.00 42.21 C ATOM 979 O MET B 657 -7.503 -3.094 2.000 1.00 24.25 O ATOM 980 CB MET B 657 -7.696 0.009 3.371 1.00 41.44 C ATOM 981 CG MET B 657 -7.137 0.816 4.532 1.00 3.04 C ATOM 982 SD MET B 657 -8.418 1.359 5.680 1.00 63.31 S ATOM 983 CE MET B 657 -9.234 2.622 4.704 1.00 75.43 C ATOM 0 H MET B 657 -5.788 0.749 1.970 1.00 30.54 H new ATOM 0 HA MET B 657 -6.261 -1.582 3.560 1.00 1.04 H new ATOM 0 HB2 MET B 657 -8.037 0.693 2.594 1.00 41.44 H new ATOM 0 HB3 MET B 657 -8.569 -0.547 3.712 1.00 41.44 H new ATOM 0 HG2 MET B 657 -6.405 0.213 5.069 1.00 3.04 H new ATOM 0 HG3 MET B 657 -6.610 1.687 4.143 1.00 3.04 H new ATOM 0 HE1 MET B 657 -9.050 3.600 5.148 1.00 75.43 H new ATOM 0 HE2 MET B 657 -8.842 2.606 3.687 1.00 75.43 H new ATOM 0 HE3 MET B 657 -10.307 2.429 4.683 1.00 75.43 H new ATOM 993 N MET B 658 -7.855 -1.315 0.667 1.00 54.43 N ATOM 994 CA MET B 658 -8.545 -2.086 -0.362 1.00 30.54 C ATOM 995 C MET B 658 -7.663 -3.221 -0.873 1.00 72.30 C ATOM 996 O MET B 658 -8.075 -4.381 -0.888 1.00 40.24 O ATOM 997 CB MET B 658 -8.949 -1.176 -1.524 1.00 14.42 C ATOM 998 CG MET B 658 -10.169 -0.318 -1.227 1.00 62.34 C ATOM 999 SD MET B 658 -10.932 0.344 -2.721 1.00 32.24 S ATOM 1000 CE MET B 658 -9.484 0.878 -3.632 1.00 1.41 C ATOM 0 H MET B 658 -7.769 -0.320 0.462 1.00 54.43 H new ATOM 0 HA MET B 658 -9.442 -2.518 0.082 1.00 30.54 H new ATOM 0 HB2 MET B 658 -8.110 -0.527 -1.775 1.00 14.42 H new ATOM 0 HB3 MET B 658 -9.151 -1.789 -2.402 1.00 14.42 H new ATOM 0 HG2 MET B 658 -10.902 -0.912 -0.682 1.00 62.34 H new ATOM 0 HG3 MET B 658 -9.879 0.506 -0.576 1.00 62.34 H new ATOM 0 HE1 MET B 658 -9.734 1.753 -4.232 1.00 1.41 H new ATOM 0 HE2 MET B 658 -8.688 1.133 -2.933 1.00 1.41 H new ATOM 0 HE3 MET B 658 -9.148 0.073 -4.286 1.00 1.41 H new ATOM 1010 N LEU B 659 -6.449 -2.879 -1.291 1.00 12.21 N ATOM 1011 CA LEU B 659 -5.509 -3.870 -1.802 1.00 11.10 C ATOM 1012 C LEU B 659 -5.302 -4.996 -0.794 1.00 34.31 C ATOM 1013 O LEU B 659 -5.407 -6.174 -1.133 1.00 1.44 O ATOM 1014 CB LEU B 659 -4.168 -3.209 -2.129 1.00 12.24 C ATOM 1015 CG LEU B 659 -4.148 -2.306 -3.363 1.00 22.12 C ATOM 1016 CD1 LEU B 659 -2.731 -1.843 -3.663 1.00 52.52 C ATOM 1017 CD2 LEU B 659 -4.740 -3.030 -4.563 1.00 22.01 C ATOM 0 H LEU B 659 -6.093 -1.923 -1.286 1.00 12.21 H new ATOM 0 HA LEU B 659 -5.929 -4.296 -2.713 1.00 11.10 H new ATOM 0 HB2 LEU B 659 -3.857 -2.619 -1.267 1.00 12.24 H new ATOM 0 HB3 LEU B 659 -3.423 -3.993 -2.265 1.00 12.24 H new ATOM 0 HG LEU B 659 -4.759 -1.427 -3.156 1.00 22.12 H new ATOM 0 HD11 LEU B 659 -2.737 -1.202 -4.544 1.00 52.52 H new ATOM 0 HD12 LEU B 659 -2.342 -1.285 -2.811 1.00 52.52 H new ATOM 0 HD13 LEU B 659 -2.097 -2.710 -3.849 1.00 52.52 H new ATOM 0 HD21 LEU B 659 -4.718 -2.372 -5.432 1.00 22.01 H new ATOM 0 HD22 LEU B 659 -4.156 -3.927 -4.771 1.00 22.01 H new ATOM 0 HD23 LEU B 659 -5.771 -3.310 -4.347 1.00 22.01 H new ATOM 1029 N GLY B 660 -5.006 -4.624 0.448 1.00 11.14 N ATOM 1030 CA GLY B 660 -4.791 -5.614 1.487 1.00 61.13 C ATOM 1031 C GLY B 660 -6.014 -6.478 1.727 1.00 74.22 C ATOM 1032 O GLY B 660 -5.924 -7.705 1.732 1.00 23.32 O ATOM 0 H GLY B 660 -4.911 -3.655 0.753 1.00 11.14 H new ATOM 0 HA2 GLY B 660 -3.950 -6.249 1.211 1.00 61.13 H new ATOM 0 HA3 GLY B 660 -4.519 -5.110 2.414 1.00 61.13 H new ATOM 1036 N GLY B 661 -7.160 -5.836 1.928 1.00 12.02 N ATOM 1037 CA GLY B 661 -8.389 -6.569 2.170 1.00 45.34 C ATOM 1038 C GLY B 661 -8.829 -7.375 0.963 1.00 62.12 C ATOM 1039 O GLY B 661 -9.424 -8.445 1.103 1.00 72.41 O ATOM 0 H GLY B 661 -7.260 -4.821 1.928 1.00 12.02 H new ATOM 0 HA2 GLY B 661 -8.248 -7.238 3.019 1.00 45.34 H new ATOM 0 HA3 GLY B 661 -9.178 -5.869 2.443 1.00 45.34 H new ATOM 1043 N THR B 662 -8.539 -6.860 -0.228 1.00 63.23 N ATOM 1044 CA THR B 662 -8.911 -7.537 -1.464 1.00 65.21 C ATOM 1045 C THR B 662 -8.018 -8.747 -1.719 1.00 25.24 C ATOM 1046 O THR B 662 -8.506 -9.854 -1.946 1.00 2.22 O ATOM 1047 CB THR B 662 -8.826 -6.586 -2.673 1.00 13.40 C ATOM 1048 OG1 THR B 662 -9.800 -5.543 -2.545 1.00 53.34 O ATOM 1049 CG2 THR B 662 -9.053 -7.342 -3.973 1.00 20.12 C ATOM 0 H THR B 662 -8.048 -5.976 -0.362 1.00 63.23 H new ATOM 0 HA THR B 662 -9.942 -7.869 -1.344 1.00 65.21 H new ATOM 0 HB THR B 662 -7.827 -6.150 -2.695 1.00 13.40 H new ATOM 0 HG1 THR B 662 -9.465 -4.856 -1.932 1.00 53.34 H new ATOM 0 HG21 THR B 662 -8.988 -6.650 -4.813 1.00 20.12 H new ATOM 0 HG22 THR B 662 -8.293 -8.116 -4.081 1.00 20.12 H new ATOM 0 HG23 THR B 662 -10.041 -7.803 -3.958 1.00 20.12 H new ATOM 1057 N PHE B 663 -6.709 -8.527 -1.681 1.00 62.24 N ATOM 1058 CA PHE B 663 -5.747 -9.599 -1.909 1.00 55.33 C ATOM 1059 C PHE B 663 -5.991 -10.761 -0.951 1.00 53.01 C ATOM 1060 O PHE B 663 -6.182 -11.902 -1.376 1.00 62.52 O ATOM 1061 CB PHE B 663 -4.318 -9.076 -1.741 1.00 50.40 C ATOM 1062 CG PHE B 663 -3.330 -9.723 -2.669 1.00 41.41 C ATOM 1063 CD1 PHE B 663 -3.210 -11.102 -2.721 1.00 60.15 C ATOM 1064 CD2 PHE B 663 -2.523 -8.951 -3.489 1.00 54.52 C ATOM 1065 CE1 PHE B 663 -2.300 -11.699 -3.574 1.00 11.50 C ATOM 1066 CE2 PHE B 663 -1.612 -9.543 -4.344 1.00 54.41 C ATOM 1067 CZ PHE B 663 -1.501 -10.919 -4.387 1.00 0.30 C ATOM 0 H PHE B 663 -6.289 -7.616 -1.495 1.00 62.24 H new ATOM 0 HA PHE B 663 -5.877 -9.959 -2.930 1.00 55.33 H new ATOM 0 HB2 PHE B 663 -4.312 -7.999 -1.910 1.00 50.40 H new ATOM 0 HB3 PHE B 663 -3.998 -9.239 -0.712 1.00 50.40 H new ATOM 0 HD1 PHE B 663 -3.833 -11.717 -2.089 1.00 60.15 H new ATOM 0 HD2 PHE B 663 -2.607 -7.875 -3.460 1.00 54.52 H new ATOM 0 HE1 PHE B 663 -2.214 -12.775 -3.605 1.00 11.50 H new ATOM 0 HE2 PHE B 663 -0.988 -8.930 -4.978 1.00 54.41 H new ATOM 0 HZ PHE B 663 -0.791 -11.384 -5.055 1.00 0.30 H new ATOM 1077 N LEU B 664 -5.984 -10.464 0.344 1.00 2.40 N ATOM 1078 CA LEU B 664 -6.205 -11.483 1.363 1.00 55.45 C ATOM 1079 C LEU B 664 -7.544 -12.185 1.153 1.00 24.43 C ATOM 1080 O LEU B 664 -7.623 -13.414 1.173 1.00 35.14 O ATOM 1081 CB LEU B 664 -6.159 -10.857 2.758 1.00 14.30 C ATOM 1082 CG LEU B 664 -4.815 -10.264 3.183 1.00 52.43 C ATOM 1083 CD1 LEU B 664 -4.803 -9.990 4.679 1.00 72.23 C ATOM 1084 CD2 LEU B 664 -3.676 -11.198 2.800 1.00 31.14 C ATOM 0 H LEU B 664 -5.828 -9.526 0.713 1.00 2.40 H new ATOM 0 HA LEU B 664 -5.410 -12.224 1.277 1.00 55.45 H new ATOM 0 HB2 LEU B 664 -6.912 -10.071 2.807 1.00 14.30 H new ATOM 0 HB3 LEU B 664 -6.444 -11.617 3.485 1.00 14.30 H new ATOM 0 HG LEU B 664 -4.674 -9.318 2.660 1.00 52.43 H new ATOM 0 HD11 LEU B 664 -3.839 -9.568 4.964 1.00 72.23 H new ATOM 0 HD12 LEU B 664 -5.595 -9.283 4.926 1.00 72.23 H new ATOM 0 HD13 LEU B 664 -4.966 -10.922 5.221 1.00 72.23 H new ATOM 0 HD21 LEU B 664 -2.727 -10.761 3.110 1.00 31.14 H new ATOM 0 HD22 LEU B 664 -3.811 -12.159 3.296 1.00 31.14 H new ATOM 0 HD23 LEU B 664 -3.673 -11.344 1.720 1.00 31.14 H new ATOM 1096 N TYR B 665 -8.593 -11.396 0.948 1.00 21.31 N ATOM 1097 CA TYR B 665 -9.927 -11.941 0.733 1.00 1.45 C ATOM 1098 C TYR B 665 -9.951 -12.865 -0.480 1.00 65.32 C ATOM 1099 O TYR B 665 -10.476 -13.976 -0.419 1.00 15.33 O ATOM 1100 CB TYR B 665 -10.939 -10.808 0.545 1.00 64.35 C ATOM 1101 CG TYR B 665 -12.251 -11.261 -0.056 1.00 71.11 C ATOM 1102 CD1 TYR B 665 -12.435 -11.283 -1.433 1.00 73.23 C ATOM 1103 CD2 TYR B 665 -13.305 -11.666 0.753 1.00 71.34 C ATOM 1104 CE1 TYR B 665 -13.632 -11.696 -1.987 1.00 32.42 C ATOM 1105 CE2 TYR B 665 -14.505 -12.082 0.207 1.00 75.54 C ATOM 1106 CZ TYR B 665 -14.663 -12.094 -1.163 1.00 71.11 C ATOM 1107 OH TYR B 665 -15.857 -12.506 -1.710 1.00 34.22 O ATOM 0 H TYR B 665 -8.545 -10.377 0.926 1.00 21.31 H new ATOM 0 HA TYR B 665 -10.200 -12.522 1.614 1.00 1.45 H new ATOM 0 HB2 TYR B 665 -11.133 -10.342 1.511 1.00 64.35 H new ATOM 0 HB3 TYR B 665 -10.500 -10.043 -0.096 1.00 64.35 H new ATOM 0 HD1 TYR B 665 -11.629 -10.972 -2.081 1.00 73.23 H new ATOM 0 HD2 TYR B 665 -13.185 -11.656 1.826 1.00 71.34 H new ATOM 0 HE1 TYR B 665 -13.759 -11.707 -3.059 1.00 32.42 H new ATOM 0 HE2 TYR B 665 -15.314 -12.396 0.850 1.00 75.54 H new ATOM 0 HH TYR B 665 -16.477 -12.754 -0.993 1.00 34.22 H new ATOM 1117 N TRP B 666 -9.377 -12.397 -1.583 1.00 73.42 N ATOM 1118 CA TRP B 666 -9.329 -13.181 -2.811 1.00 22.31 C ATOM 1119 C TRP B 666 -8.602 -14.503 -2.587 1.00 32.14 C ATOM 1120 O TRP B 666 -9.120 -15.570 -2.915 1.00 13.30 O ATOM 1121 CB TRP B 666 -8.638 -12.387 -3.921 1.00 2.14 C ATOM 1122 CG TRP B 666 -9.258 -12.590 -5.271 1.00 14.35 C ATOM 1123 CD1 TRP B 666 -10.354 -11.948 -5.774 1.00 43.21 C ATOM 1124 CD2 TRP B 666 -8.819 -13.497 -6.288 1.00 50.12 C ATOM 1125 NE1 TRP B 666 -10.623 -12.403 -7.043 1.00 60.22 N ATOM 1126 CE2 TRP B 666 -9.696 -13.352 -7.382 1.00 73.34 C ATOM 1127 CE3 TRP B 666 -7.770 -14.415 -6.382 1.00 42.32 C ATOM 1128 CZ2 TRP B 666 -9.553 -14.092 -8.551 1.00 42.45 C ATOM 1129 CZ3 TRP B 666 -7.631 -15.150 -7.544 1.00 40.32 C ATOM 1130 CH2 TRP B 666 -8.517 -14.985 -8.616 1.00 0.22 C ATOM 0 H TRP B 666 -8.939 -11.479 -1.652 1.00 73.42 H new ATOM 0 HA TRP B 666 -10.354 -13.399 -3.113 1.00 22.31 H new ATOM 0 HB2 TRP B 666 -8.667 -11.326 -3.671 1.00 2.14 H new ATOM 0 HB3 TRP B 666 -7.588 -12.675 -3.964 1.00 2.14 H new ATOM 0 HD1 TRP B 666 -10.925 -11.194 -5.252 1.00 43.21 H new ATOM 0 HE1 TRP B 666 -11.389 -12.085 -7.636 1.00 60.22 H new ATOM 0 HE3 TRP B 666 -7.080 -14.548 -5.562 1.00 42.32 H new ATOM 0 HZ2 TRP B 666 -10.235 -13.967 -9.379 1.00 42.45 H new ATOM 0 HZ3 TRP B 666 -6.825 -15.864 -7.627 1.00 40.32 H new ATOM 0 HH2 TRP B 666 -8.380 -15.573 -9.511 1.00 0.22 H new ATOM 1141 N ARG B 667 -7.399 -14.423 -2.027 1.00 10.40 N ATOM 1142 CA ARG B 667 -6.601 -15.613 -1.759 1.00 71.12 C ATOM 1143 C ARG B 667 -7.373 -16.602 -0.890 1.00 20.41 C ATOM 1144 O ARG B 667 -7.177 -17.812 -0.985 1.00 43.13 O ATOM 1145 CB ARG B 667 -5.289 -15.230 -1.073 1.00 30.04 C ATOM 1146 CG ARG B 667 -4.143 -14.988 -2.042 1.00 32.24 C ATOM 1147 CD ARG B 667 -2.852 -14.659 -1.307 1.00 52.40 C ATOM 1148 NE ARG B 667 -2.431 -15.746 -0.427 1.00 0.21 N ATOM 1149 CZ ARG B 667 -1.185 -15.899 0.007 1.00 23.13 C ATOM 1150 NH1 ARG B 667 -0.243 -15.039 -0.355 1.00 65.11 N ATOM 1151 NH2 ARG B 667 -0.880 -16.914 0.805 1.00 75.41 N ATOM 0 H ARG B 667 -6.956 -13.547 -1.750 1.00 10.40 H new ATOM 0 HA ARG B 667 -6.378 -16.092 -2.712 1.00 71.12 H new ATOM 0 HB2 ARG B 667 -5.448 -14.330 -0.480 1.00 30.04 H new ATOM 0 HB3 ARG B 667 -5.006 -16.022 -0.380 1.00 30.04 H new ATOM 0 HG2 ARG B 667 -3.995 -15.873 -2.661 1.00 32.24 H new ATOM 0 HG3 ARG B 667 -4.400 -14.169 -2.714 1.00 32.24 H new ATOM 0 HD2 ARG B 667 -2.064 -14.454 -2.032 1.00 52.40 H new ATOM 0 HD3 ARG B 667 -2.990 -13.751 -0.721 1.00 52.40 H new ATOM 0 HE ARG B 667 -3.132 -16.425 -0.130 1.00 0.21 H new ATOM 0 HH11 ARG B 667 -0.474 -14.257 -0.968 1.00 65.11 H new ATOM 0 HH12 ARG B 667 0.713 -15.159 -0.020 1.00 65.11 H new ATOM 0 HH21 ARG B 667 -1.602 -17.577 1.085 1.00 75.41 H new ATOM 0 HH22 ARG B 667 0.077 -17.031 1.138 1.00 75.41 H new ATOM 1165 N GLY B 668 -8.251 -16.075 -0.041 1.00 12.21 N ATOM 1166 CA GLY B 668 -9.039 -16.925 0.833 1.00 74.50 C ATOM 1167 C GLY B 668 -10.239 -17.525 0.131 1.00 44.33 C ATOM 1168 O GLY B 668 -10.400 -18.746 0.097 1.00 3.43 O ATOM 0 H GLY B 668 -8.430 -15.076 0.057 1.00 12.21 H new ATOM 0 HA2 GLY B 668 -8.409 -17.727 1.219 1.00 74.50 H new ATOM 0 HA3 GLY B 668 -9.377 -16.344 1.691 1.00 74.50 H new