USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 400 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 Set 1.1: A 92 THR OG1 : rot -177:sc= 1.24 USER MOD Set 1.2: A 98 THR OG1 : rot 97:sc= 2.34 USER MOD Set 2.1: A 66 THR OG1 : rot -170:sc= 0 USER MOD Set 2.2: A 68 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.1) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.00745 USER MOD Single : A 69 MET CE :methyl 168:sc= 0 (180deg=-0.098) USER MOD Single : A 72 THR OG1 : rot 83:sc= 1.28 USER MOD Single : A 74 GLN : amide:sc= 0.748 K(o=0.75,f=-0.0053) USER MOD Single : A 75 ASN : amide:sc= 1.17 K(o=1.2,f=-0.12) USER MOD Single : A 79 ASN : amide:sc= 0.886 K(o=0.89,f=-0.026) USER MOD Single : A 81 HIS : no HD1:sc= -2.47 K(o=-2.5,f=-8.8!) USER MOD Single : A 84 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.9) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 17:sc= 1.04 USER MOD Single : A 91 ASN : amide:sc= 1.56 K(o=1.6,f=0) USER MOD Single : A 94 SER OG : rot -171:sc= 0.216 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.121 1.588 -3.545 1.00 2.24 N ATOM 303 CA HIS A 63 11.838 0.916 -2.463 1.00 52.14 C ATOM 304 C HIS A 63 11.576 -0.593 -2.505 1.00 13.21 C ATOM 305 O HIS A 63 10.545 -1.025 -3.030 1.00 11.23 O ATOM 306 CB HIS A 63 11.446 1.567 -1.127 1.00 73.42 C ATOM 307 CG HIS A 63 12.052 2.944 -0.994 1.00 0.13 C ATOM 308 ND1 HIS A 63 13.359 3.218 -0.652 1.00 13.33 N ATOM 309 CD2 HIS A 63 11.446 4.134 -1.297 1.00 51.13 C ATOM 310 CE1 HIS A 63 13.534 4.547 -0.731 1.00 71.23 C ATOM 311 NE2 HIS A 63 12.406 5.141 -1.158 1.00 63.30 N ATOM 0 HA HIS A 63 12.915 1.035 -2.582 1.00 52.14 H new ATOM 0 HB2 HIS A 63 10.360 1.636 -1.057 1.00 73.42 H new ATOM 0 HB3 HIS A 63 11.779 0.938 -0.301 1.00 73.42 H new ATOM 0 HD2 HIS A 63 10.415 4.270 -1.590 1.00 51.13 H new ATOM 0 HE1 HIS A 63 14.450 5.065 -0.487 1.00 71.23 H new ATOM 0 HE2 HIS A 63 12.276 6.135 -1.345 1.00 63.30 H new ATOM 319 N PRO A 64 12.482 -1.427 -1.972 1.00 50.15 N ATOM 320 CA PRO A 64 12.306 -2.867 -1.965 1.00 12.53 C ATOM 321 C PRO A 64 11.268 -3.245 -0.904 1.00 3.54 C ATOM 322 O PRO A 64 11.424 -2.915 0.272 1.00 23.30 O ATOM 323 CB PRO A 64 13.689 -3.438 -1.648 1.00 61.34 C ATOM 324 CG PRO A 64 14.359 -2.347 -0.813 1.00 42.01 C ATOM 325 CD PRO A 64 13.739 -1.058 -1.341 1.00 52.23 C ATOM 0 HA PRO A 64 11.938 -3.261 -2.912 1.00 12.53 H new ATOM 0 HB2 PRO A 64 13.617 -4.375 -1.096 1.00 61.34 H new ATOM 0 HB3 PRO A 64 14.252 -3.647 -2.557 1.00 61.34 H new ATOM 0 HG2 PRO A 64 14.163 -2.479 0.251 1.00 42.01 H new ATOM 0 HG3 PRO A 64 15.441 -2.353 -0.941 1.00 42.01 H new ATOM 0 HD2 PRO A 64 13.572 -0.349 -0.530 1.00 52.23 H new ATOM 0 HD3 PRO A 64 14.404 -0.574 -2.056 1.00 52.23 H new ATOM 333 N VAL A 65 10.240 -3.993 -1.297 1.00 41.34 N ATOM 334 CA VAL A 65 9.171 -4.445 -0.406 1.00 62.52 C ATOM 335 C VAL A 65 9.058 -5.965 -0.493 1.00 44.04 C ATOM 336 O VAL A 65 9.531 -6.582 -1.454 1.00 60.40 O ATOM 337 CB VAL A 65 7.849 -3.687 -0.687 1.00 12.41 C ATOM 338 CG1 VAL A 65 8.067 -2.167 -0.642 1.00 52.43 C ATOM 339 CG2 VAL A 65 7.174 -4.046 -2.020 1.00 54.15 C ATOM 0 H VAL A 65 10.123 -4.308 -2.260 1.00 41.34 H new ATOM 0 HA VAL A 65 9.411 -4.204 0.629 1.00 62.52 H new ATOM 0 HB VAL A 65 7.176 -4.010 0.108 1.00 12.41 H new ATOM 0 HG11 VAL A 65 7.124 -1.658 -0.842 1.00 52.43 H new ATOM 0 HG12 VAL A 65 8.431 -1.881 0.345 1.00 52.43 H new ATOM 0 HG13 VAL A 65 8.800 -1.882 -1.396 1.00 52.43 H new ATOM 0 HG21 VAL A 65 6.257 -3.467 -2.131 1.00 54.15 H new ATOM 0 HG22 VAL A 65 7.850 -3.816 -2.844 1.00 54.15 H new ATOM 0 HG23 VAL A 65 6.936 -5.110 -2.032 1.00 54.15 H new ATOM 349 N THR A 66 8.403 -6.563 0.492 1.00 31.22 N ATOM 350 CA THR A 66 8.167 -7.993 0.638 1.00 40.43 C ATOM 351 C THR A 66 6.656 -8.228 0.667 1.00 71.42 C ATOM 352 O THR A 66 5.874 -7.269 0.684 1.00 34.05 O ATOM 353 CB THR A 66 8.873 -8.480 1.916 1.00 31.15 C ATOM 354 OG1 THR A 66 8.786 -7.488 2.924 1.00 3.23 O ATOM 355 CG2 THR A 66 10.342 -8.807 1.645 1.00 73.11 C ATOM 0 H THR A 66 7.996 -6.028 1.260 1.00 31.22 H new ATOM 0 HA THR A 66 8.576 -8.563 -0.196 1.00 40.43 H new ATOM 0 HB THR A 66 8.374 -9.389 2.251 1.00 31.15 H new ATOM 0 HG1 THR A 66 9.367 -7.733 3.675 1.00 3.23 H new ATOM 0 HG21 THR A 66 10.815 -9.148 2.566 1.00 73.11 H new ATOM 0 HG22 THR A 66 10.407 -9.592 0.891 1.00 73.11 H new ATOM 0 HG23 THR A 66 10.853 -7.914 1.284 1.00 73.11 H new ATOM 363 N THR A 67 6.214 -9.484 0.650 1.00 42.31 N ATOM 364 CA THR A 67 4.795 -9.814 0.664 1.00 32.51 C ATOM 365 C THR A 67 4.160 -9.369 1.981 1.00 20.34 C ATOM 366 O THR A 67 3.069 -8.806 1.965 1.00 24.33 O ATOM 367 CB THR A 67 4.577 -11.321 0.456 1.00 2.02 C ATOM 368 OG1 THR A 67 5.501 -11.877 -0.463 1.00 1.23 O ATOM 369 CG2 THR A 67 3.162 -11.573 -0.069 1.00 62.10 C ATOM 0 H THR A 67 6.829 -10.297 0.626 1.00 42.31 H new ATOM 0 HA THR A 67 4.317 -9.283 -0.159 1.00 32.51 H new ATOM 0 HB THR A 67 4.725 -11.800 1.424 1.00 2.02 H new ATOM 0 HG1 THR A 67 5.326 -12.836 -0.563 1.00 1.23 H new ATOM 0 HG21 THR A 67 3.013 -12.643 -0.215 1.00 62.10 H new ATOM 0 HG22 THR A 67 2.435 -11.200 0.652 1.00 62.10 H new ATOM 0 HG23 THR A 67 3.029 -11.056 -1.019 1.00 62.10 H new ATOM 377 N GLN A 68 4.866 -9.555 3.102 1.00 42.41 N ATOM 378 CA GLN A 68 4.400 -9.200 4.438 1.00 73.24 C ATOM 379 C GLN A 68 3.945 -7.746 4.520 1.00 73.34 C ATOM 380 O GLN A 68 2.945 -7.453 5.167 1.00 53.54 O ATOM 381 CB GLN A 68 5.486 -9.494 5.485 1.00 44.54 C ATOM 382 CG GLN A 68 6.773 -8.653 5.313 1.00 63.03 C ATOM 383 CD GLN A 68 8.093 -9.421 5.347 1.00 65.33 C ATOM 384 OE1 GLN A 68 9.102 -8.918 5.830 1.00 3.32 O ATOM 385 NE2 GLN A 68 8.175 -10.594 4.738 1.00 1.30 N ATOM 0 H GLN A 68 5.799 -9.967 3.100 1.00 42.41 H new ATOM 0 HA GLN A 68 3.530 -9.820 4.654 1.00 73.24 H new ATOM 0 HB2 GLN A 68 5.076 -9.313 6.479 1.00 44.54 H new ATOM 0 HB3 GLN A 68 5.746 -10.551 5.436 1.00 44.54 H new ATOM 0 HG2 GLN A 68 6.710 -8.122 4.363 1.00 63.03 H new ATOM 0 HG3 GLN A 68 6.796 -7.898 6.099 1.00 63.03 H new ATOM 0 HE21 GLN A 68 7.340 -11.018 4.334 1.00 1.30 H new ATOM 0 HE22 GLN A 68 9.073 -11.073 4.673 1.00 1.30 H new ATOM 394 N MET A 69 4.635 -6.820 3.848 1.00 20.22 N ATOM 395 CA MET A 69 4.236 -5.429 3.891 1.00 14.41 C ATOM 396 C MET A 69 2.846 -5.277 3.257 1.00 25.21 C ATOM 397 O MET A 69 2.004 -4.543 3.777 1.00 43.10 O ATOM 398 CB MET A 69 5.313 -4.592 3.187 1.00 60.32 C ATOM 399 CG MET A 69 6.660 -4.612 3.925 1.00 70.43 C ATOM 400 SD MET A 69 8.013 -3.772 3.054 1.00 14.23 S ATOM 401 CE MET A 69 7.534 -2.031 3.233 1.00 1.22 C ATOM 0 H MET A 69 5.459 -7.013 3.279 1.00 20.22 H new ATOM 0 HA MET A 69 4.154 -5.069 4.917 1.00 14.41 H new ATOM 0 HB2 MET A 69 5.454 -4.968 2.174 1.00 60.32 H new ATOM 0 HB3 MET A 69 4.967 -3.562 3.100 1.00 60.32 H new ATOM 0 HG2 MET A 69 6.531 -4.147 4.902 1.00 70.43 H new ATOM 0 HG3 MET A 69 6.947 -5.649 4.101 1.00 70.43 H new ATOM 0 HE1 MET A 69 8.367 -1.392 2.939 1.00 1.22 H new ATOM 0 HE2 MET A 69 6.675 -1.823 2.596 1.00 1.22 H new ATOM 0 HE3 MET A 69 7.272 -1.831 4.272 1.00 1.22 H new ATOM 411 N VAL A 70 2.607 -5.978 2.141 1.00 1.15 N ATOM 412 CA VAL A 70 1.358 -5.958 1.394 1.00 20.30 C ATOM 413 C VAL A 70 0.217 -6.497 2.249 1.00 52.34 C ATOM 414 O VAL A 70 -0.788 -5.806 2.422 1.00 51.12 O ATOM 415 CB VAL A 70 1.476 -6.714 0.049 1.00 72.34 C ATOM 416 CG1 VAL A 70 0.267 -6.438 -0.842 1.00 14.05 C ATOM 417 CG2 VAL A 70 2.746 -6.386 -0.740 1.00 74.44 C ATOM 0 H VAL A 70 3.306 -6.593 1.725 1.00 1.15 H new ATOM 0 HA VAL A 70 1.133 -4.921 1.146 1.00 20.30 H new ATOM 0 HB VAL A 70 1.522 -7.768 0.323 1.00 72.34 H new ATOM 0 HG11 VAL A 70 0.375 -6.981 -1.781 1.00 14.05 H new ATOM 0 HG12 VAL A 70 -0.641 -6.766 -0.335 1.00 14.05 H new ATOM 0 HG13 VAL A 70 0.202 -5.369 -1.047 1.00 14.05 H new ATOM 0 HG21 VAL A 70 2.754 -6.956 -1.669 1.00 74.44 H new ATOM 0 HG22 VAL A 70 2.768 -5.320 -0.967 1.00 74.44 H new ATOM 0 HG23 VAL A 70 3.621 -6.648 -0.146 1.00 74.44 H new ATOM 427 N GLU A 71 0.350 -7.722 2.762 1.00 72.21 N ATOM 428 CA GLU A 71 -0.703 -8.305 3.585 1.00 13.30 C ATOM 429 C GLU A 71 -0.946 -7.426 4.812 1.00 0.32 C ATOM 430 O GLU A 71 -2.105 -7.215 5.148 1.00 11.42 O ATOM 431 CB GLU A 71 -0.454 -9.779 3.951 1.00 22.14 C ATOM 432 CG GLU A 71 0.986 -10.078 4.334 1.00 54.32 C ATOM 433 CD GLU A 71 1.215 -11.410 5.053 1.00 23.11 C ATOM 434 OE1 GLU A 71 0.530 -11.681 6.064 1.00 32.33 O ATOM 435 OE2 GLU A 71 2.098 -12.175 4.599 1.00 55.02 O ATOM 0 H GLU A 71 1.165 -8.319 2.623 1.00 72.21 H new ATOM 0 HA GLU A 71 -1.614 -8.326 2.987 1.00 13.30 H new ATOM 0 HB2 GLU A 71 -1.106 -10.053 4.780 1.00 22.14 H new ATOM 0 HB3 GLU A 71 -0.734 -10.407 3.105 1.00 22.14 H new ATOM 0 HG2 GLU A 71 1.594 -10.064 3.430 1.00 54.32 H new ATOM 0 HG3 GLU A 71 1.348 -9.273 4.974 1.00 54.32 H new ATOM 442 N THR A 72 0.082 -6.862 5.453 1.00 4.12 N ATOM 443 CA THR A 72 -0.108 -6.008 6.625 1.00 53.13 C ATOM 444 C THR A 72 -1.048 -4.845 6.279 1.00 43.23 C ATOM 445 O THR A 72 -2.127 -4.773 6.877 1.00 42.52 O ATOM 446 CB THR A 72 1.233 -5.545 7.203 1.00 71.43 C ATOM 447 OG1 THR A 72 2.052 -6.655 7.506 1.00 71.31 O ATOM 448 CG2 THR A 72 1.020 -4.795 8.515 1.00 32.45 C ATOM 0 H THR A 72 1.057 -6.983 5.177 1.00 4.12 H new ATOM 0 HA THR A 72 -0.586 -6.587 7.415 1.00 53.13 H new ATOM 0 HB THR A 72 1.700 -4.904 6.455 1.00 71.43 H new ATOM 0 HG1 THR A 72 2.516 -6.950 6.695 1.00 71.31 H new ATOM 0 HG21 THR A 72 1.983 -4.474 8.911 1.00 32.45 H new ATOM 0 HG22 THR A 72 0.391 -3.922 8.337 1.00 32.45 H new ATOM 0 HG23 THR A 72 0.533 -5.453 9.235 1.00 32.45 H new ATOM 456 N VAL A 73 -0.699 -3.980 5.307 1.00 15.20 N ATOM 457 CA VAL A 73 -1.593 -2.873 4.941 1.00 25.52 C ATOM 458 C VAL A 73 -2.973 -3.450 4.613 1.00 20.43 C ATOM 459 O VAL A 73 -3.952 -2.948 5.143 1.00 41.22 O ATOM 460 CB VAL A 73 -1.077 -2.035 3.756 1.00 22.52 C ATOM 461 CG1 VAL A 73 -1.943 -0.796 3.486 1.00 43.14 C ATOM 462 CG2 VAL A 73 0.340 -1.510 3.957 1.00 52.24 C ATOM 0 H VAL A 73 0.171 -4.025 4.776 1.00 15.20 H new ATOM 0 HA VAL A 73 -1.642 -2.194 5.792 1.00 25.52 H new ATOM 0 HB VAL A 73 -1.112 -2.734 2.921 1.00 22.52 H new ATOM 0 HG11 VAL A 73 -1.533 -0.243 2.641 1.00 43.14 H new ATOM 0 HG12 VAL A 73 -2.962 -1.107 3.256 1.00 43.14 H new ATOM 0 HG13 VAL A 73 -1.949 -0.157 4.369 1.00 43.14 H new ATOM 0 HG21 VAL A 73 0.640 -0.929 3.085 1.00 52.24 H new ATOM 0 HG22 VAL A 73 0.371 -0.876 4.843 1.00 52.24 H new ATOM 0 HG23 VAL A 73 1.024 -2.349 4.086 1.00 52.24 H new ATOM 472 N GLN A 74 -3.071 -4.533 3.832 1.00 35.43 N ATOM 473 CA GLN A 74 -4.359 -5.139 3.485 1.00 21.33 C ATOM 474 C GLN A 74 -5.213 -5.468 4.708 1.00 11.31 C ATOM 475 O GLN A 74 -6.419 -5.233 4.677 1.00 30.00 O ATOM 476 CB GLN A 74 -4.156 -6.378 2.611 1.00 33.24 C ATOM 477 CG GLN A 74 -5.453 -6.918 1.990 1.00 62.33 C ATOM 478 CD GLN A 74 -5.976 -6.101 0.808 1.00 54.15 C ATOM 479 OE1 GLN A 74 -5.820 -6.506 -0.340 1.00 40.45 O ATOM 480 NE2 GLN A 74 -6.627 -4.965 1.016 1.00 3.03 N ATOM 0 H GLN A 74 -2.266 -5.010 3.426 1.00 35.43 H new ATOM 0 HA GLN A 74 -4.912 -4.392 2.916 1.00 21.33 H new ATOM 0 HB2 GLN A 74 -3.455 -6.137 1.812 1.00 33.24 H new ATOM 0 HB3 GLN A 74 -3.697 -7.164 3.211 1.00 33.24 H new ATOM 0 HG2 GLN A 74 -5.284 -7.943 1.661 1.00 62.33 H new ATOM 0 HG3 GLN A 74 -6.223 -6.953 2.761 1.00 62.33 H new ATOM 0 HE21 GLN A 74 -6.761 -4.621 1.967 1.00 3.03 H new ATOM 0 HE22 GLN A 74 -6.994 -4.435 0.225 1.00 3.03 H new ATOM 489 N ASN A 75 -4.611 -6.026 5.756 1.00 72.43 N ATOM 490 CA ASN A 75 -5.324 -6.375 6.983 1.00 4.20 C ATOM 491 C ASN A 75 -5.802 -5.116 7.692 1.00 71.44 C ATOM 492 O ASN A 75 -6.858 -5.140 8.320 1.00 33.32 O ATOM 493 CB ASN A 75 -4.441 -7.149 7.972 1.00 0.42 C ATOM 494 CG ASN A 75 -4.268 -8.614 7.624 1.00 51.24 C ATOM 495 OD1 ASN A 75 -5.058 -9.460 8.034 1.00 50.44 O ATOM 496 ND2 ASN A 75 -3.240 -8.944 6.866 1.00 10.10 N ATOM 0 H ASN A 75 -3.616 -6.249 5.779 1.00 72.43 H new ATOM 0 HA ASN A 75 -6.162 -7.003 6.681 1.00 4.20 H new ATOM 0 HB2 ASN A 75 -3.459 -6.677 8.014 1.00 0.42 H new ATOM 0 HB3 ASN A 75 -4.875 -7.071 8.969 1.00 0.42 H new ATOM 0 HD21 ASN A 75 -3.088 -9.919 6.609 1.00 10.10 H new ATOM 0 HD22 ASN A 75 -2.597 -8.224 6.537 1.00 10.10 H new ATOM 503 N LEU A 76 -5.028 -4.028 7.640 1.00 31.12 N ATOM 504 CA LEU A 76 -5.405 -2.776 8.300 1.00 22.33 C ATOM 505 C LEU A 76 -6.261 -1.878 7.398 1.00 3.42 C ATOM 506 O LEU A 76 -6.865 -0.924 7.887 1.00 41.21 O ATOM 507 CB LEU A 76 -4.164 -1.999 8.766 1.00 54.11 C ATOM 508 CG LEU A 76 -3.102 -2.808 9.555 1.00 62.51 C ATOM 509 CD1 LEU A 76 -2.212 -1.860 10.355 1.00 62.53 C ATOM 510 CD2 LEU A 76 -3.642 -3.879 10.519 1.00 55.30 C ATOM 0 H LEU A 76 -4.136 -3.990 7.147 1.00 31.12 H new ATOM 0 HA LEU A 76 -6.003 -3.055 9.168 1.00 22.33 H new ATOM 0 HB2 LEU A 76 -3.682 -1.566 7.889 1.00 54.11 H new ATOM 0 HB3 LEU A 76 -4.495 -1.169 9.390 1.00 54.11 H new ATOM 0 HG LEU A 76 -2.556 -3.347 8.781 1.00 62.51 H new ATOM 0 HD11 LEU A 76 -1.469 -2.437 10.906 1.00 62.53 H new ATOM 0 HD12 LEU A 76 -1.707 -1.174 9.675 1.00 62.53 H new ATOM 0 HD13 LEU A 76 -2.823 -1.292 11.056 1.00 62.53 H new ATOM 0 HD21 LEU A 76 -2.808 -4.378 11.013 1.00 55.30 H new ATOM 0 HD22 LEU A 76 -4.278 -3.407 11.268 1.00 55.30 H new ATOM 0 HD23 LEU A 76 -4.223 -4.612 9.960 1.00 55.30 H new ATOM 522 N ALA A 77 -6.348 -2.188 6.103 1.00 52.34 N ATOM 523 CA ALA A 77 -7.086 -1.457 5.092 1.00 22.31 C ATOM 524 C ALA A 77 -7.690 -2.461 4.094 1.00 12.33 C ATOM 525 O ALA A 77 -7.188 -2.607 2.969 1.00 13.34 O ATOM 526 CB ALA A 77 -6.122 -0.467 4.432 1.00 23.13 C ATOM 0 H ALA A 77 -5.875 -3.005 5.718 1.00 52.34 H new ATOM 0 HA ALA A 77 -7.915 -0.890 5.516 1.00 22.31 H new ATOM 0 HB1 ALA A 77 -6.650 0.099 3.665 1.00 23.13 H new ATOM 0 HB2 ALA A 77 -5.732 0.218 5.185 1.00 23.13 H new ATOM 0 HB3 ALA A 77 -5.296 -1.013 3.976 1.00 23.13 H new ATOM 532 N PRO A 78 -8.784 -3.154 4.460 1.00 0.51 N ATOM 533 CA PRO A 78 -9.441 -4.139 3.596 1.00 73.12 C ATOM 534 C PRO A 78 -10.162 -3.486 2.406 1.00 53.02 C ATOM 535 O PRO A 78 -10.537 -4.163 1.445 1.00 73.13 O ATOM 536 CB PRO A 78 -10.430 -4.868 4.514 1.00 13.53 C ATOM 537 CG PRO A 78 -10.786 -3.798 5.547 1.00 3.30 C ATOM 538 CD PRO A 78 -9.463 -3.067 5.745 1.00 63.35 C ATOM 0 HA PRO A 78 -8.716 -4.816 3.145 1.00 73.12 H new ATOM 0 HB2 PRO A 78 -11.309 -5.212 3.969 1.00 13.53 H new ATOM 0 HB3 PRO A 78 -9.979 -5.745 4.979 1.00 13.53 H new ATOM 0 HG2 PRO A 78 -11.567 -3.130 5.185 1.00 3.30 H new ATOM 0 HG3 PRO A 78 -11.148 -4.238 6.476 1.00 3.30 H new ATOM 0 HD2 PRO A 78 -9.626 -2.029 6.035 1.00 63.35 H new ATOM 0 HD3 PRO A 78 -8.872 -3.530 6.535 1.00 63.35 H new ATOM 546 N ASN A 79 -10.347 -2.163 2.455 1.00 40.30 N ATOM 547 CA ASN A 79 -11.008 -1.364 1.433 1.00 51.23 C ATOM 548 C ASN A 79 -10.087 -1.059 0.242 1.00 12.14 C ATOM 549 O ASN A 79 -10.552 -0.495 -0.749 1.00 10.22 O ATOM 550 CB ASN A 79 -11.516 -0.072 2.090 1.00 52.32 C ATOM 551 CG ASN A 79 -12.819 0.423 1.474 1.00 23.43 C ATOM 552 OD1 ASN A 79 -13.844 0.500 2.145 1.00 75.13 O ATOM 553 ND2 ASN A 79 -12.824 0.738 0.196 1.00 71.11 N ATOM 0 H ASN A 79 -10.025 -1.602 3.243 1.00 40.30 H new ATOM 0 HA ASN A 79 -11.844 -1.932 1.023 1.00 51.23 H new ATOM 0 HB2 ASN A 79 -11.664 -0.244 3.156 1.00 52.32 H new ATOM 0 HB3 ASN A 79 -10.756 0.703 1.995 1.00 52.32 H new ATOM 0 HD21 ASN A 79 -13.687 1.051 -0.249 1.00 71.11 H new ATOM 0 HD22 ASN A 79 -11.965 0.669 -0.350 1.00 71.11 H new ATOM 560 N LEU A 80 -8.792 -1.385 0.317 1.00 60.44 N ATOM 561 CA LEU A 80 -7.833 -1.125 -0.756 1.00 32.11 C ATOM 562 C LEU A 80 -7.608 -2.353 -1.631 1.00 62.25 C ATOM 563 O LEU A 80 -7.784 -3.494 -1.192 1.00 62.13 O ATOM 564 CB LEU A 80 -6.495 -0.689 -0.157 1.00 14.30 C ATOM 565 CG LEU A 80 -6.433 0.760 0.357 1.00 13.44 C ATOM 566 CD1 LEU A 80 -5.041 1.003 0.947 1.00 53.24 C ATOM 567 CD2 LEU A 80 -6.718 1.799 -0.738 1.00 63.13 C ATOM 0 H LEU A 80 -8.379 -1.840 1.131 1.00 60.44 H new ATOM 0 HA LEU A 80 -8.248 -0.334 -1.381 1.00 32.11 H new ATOM 0 HB2 LEU A 80 -6.252 -1.358 0.668 1.00 14.30 H new ATOM 0 HB3 LEU A 80 -5.720 -0.820 -0.912 1.00 14.30 H new ATOM 0 HG LEU A 80 -7.211 0.881 1.111 1.00 13.44 H new ATOM 0 HD11 LEU A 80 -4.976 2.026 1.317 1.00 53.24 H new ATOM 0 HD12 LEU A 80 -4.868 0.308 1.769 1.00 53.24 H new ATOM 0 HD13 LEU A 80 -4.287 0.848 0.175 1.00 53.24 H new ATOM 0 HD21 LEU A 80 -6.659 2.801 -0.313 1.00 63.13 H new ATOM 0 HD22 LEU A 80 -5.981 1.699 -1.535 1.00 63.13 H new ATOM 0 HD23 LEU A 80 -7.716 1.635 -1.144 1.00 63.13 H new ATOM 579 N HIS A 81 -7.237 -2.118 -2.891 1.00 55.14 N ATOM 580 CA HIS A 81 -6.964 -3.128 -3.900 1.00 11.51 C ATOM 581 C HIS A 81 -5.673 -3.871 -3.540 1.00 41.10 C ATOM 582 O HIS A 81 -4.737 -3.246 -3.044 1.00 63.23 O ATOM 583 CB HIS A 81 -6.803 -2.414 -5.238 1.00 31.11 C ATOM 584 CG HIS A 81 -6.848 -3.312 -6.427 1.00 52.25 C ATOM 585 ND1 HIS A 81 -5.764 -4.033 -6.893 1.00 51.10 N ATOM 586 CD2 HIS A 81 -7.940 -3.582 -7.195 1.00 32.44 C ATOM 587 CE1 HIS A 81 -6.206 -4.714 -7.960 1.00 31.33 C ATOM 588 NE2 HIS A 81 -7.511 -4.460 -8.168 1.00 74.52 N ATOM 0 H HIS A 81 -7.114 -1.170 -3.247 1.00 55.14 H new ATOM 0 HA HIS A 81 -7.776 -3.853 -3.955 1.00 11.51 H new ATOM 0 HB2 HIS A 81 -7.590 -1.666 -5.333 1.00 31.11 H new ATOM 0 HB3 HIS A 81 -5.853 -1.879 -5.238 1.00 31.11 H new ATOM 0 HD2 HIS A 81 -8.938 -3.189 -7.068 1.00 32.44 H new ATOM 0 HE1 HIS A 81 -5.601 -5.372 -8.566 1.00 31.33 H new ATOM 0 HE2 HIS A 81 -8.084 -4.850 -8.916 1.00 74.52 H new ATOM 596 N PRO A 82 -5.571 -5.177 -3.809 1.00 10.12 N ATOM 597 CA PRO A 82 -4.395 -5.960 -3.476 1.00 60.25 C ATOM 598 C PRO A 82 -3.137 -5.574 -4.270 1.00 35.43 C ATOM 599 O PRO A 82 -2.033 -5.830 -3.780 1.00 62.14 O ATOM 600 CB PRO A 82 -4.826 -7.420 -3.669 1.00 73.04 C ATOM 601 CG PRO A 82 -5.989 -7.366 -4.653 1.00 44.55 C ATOM 602 CD PRO A 82 -6.602 -5.995 -4.409 1.00 74.12 C ATOM 0 HA PRO A 82 -4.075 -5.771 -2.451 1.00 60.25 H new ATOM 0 HB2 PRO A 82 -4.007 -8.024 -4.060 1.00 73.04 H new ATOM 0 HB3 PRO A 82 -5.130 -7.869 -2.724 1.00 73.04 H new ATOM 0 HG2 PRO A 82 -5.648 -7.475 -5.683 1.00 44.55 H new ATOM 0 HG3 PRO A 82 -6.707 -8.165 -4.469 1.00 44.55 H new ATOM 0 HD2 PRO A 82 -6.949 -5.555 -5.344 1.00 74.12 H new ATOM 0 HD3 PRO A 82 -7.468 -6.070 -3.751 1.00 74.12 H new ATOM 610 N GLU A 83 -3.254 -4.990 -5.471 1.00 4.11 N ATOM 611 CA GLU A 83 -2.128 -4.581 -6.297 1.00 32.41 C ATOM 612 C GLU A 83 -1.649 -3.180 -5.943 1.00 61.12 C ATOM 613 O GLU A 83 -0.433 -2.968 -5.897 1.00 62.51 O ATOM 614 CB GLU A 83 -2.560 -4.636 -7.766 1.00 11.14 C ATOM 615 CG GLU A 83 -2.359 -6.021 -8.375 1.00 63.45 C ATOM 616 CD GLU A 83 -1.301 -6.116 -9.473 1.00 22.34 C ATOM 617 OE1 GLU A 83 -0.139 -5.761 -9.198 1.00 55.12 O ATOM 618 OE2 GLU A 83 -1.605 -6.622 -10.576 1.00 31.33 O ATOM 0 H GLU A 83 -4.158 -4.788 -5.898 1.00 4.11 H new ATOM 0 HA GLU A 83 -1.294 -5.260 -6.119 1.00 32.41 H new ATOM 0 HB2 GLU A 83 -3.610 -4.355 -7.845 1.00 11.14 H new ATOM 0 HB3 GLU A 83 -1.991 -3.903 -8.338 1.00 11.14 H new ATOM 0 HG2 GLU A 83 -2.091 -6.713 -7.577 1.00 63.45 H new ATOM 0 HG3 GLU A 83 -3.311 -6.360 -8.783 1.00 63.45 H new ATOM 625 N GLN A 84 -2.578 -2.242 -5.696 1.00 1.45 N ATOM 626 CA GLN A 84 -2.227 -0.863 -5.355 1.00 2.43 C ATOM 627 C GLN A 84 -1.327 -0.830 -4.119 1.00 74.20 C ATOM 628 O GLN A 84 -0.387 -0.037 -4.067 1.00 61.14 O ATOM 629 CB GLN A 84 -3.486 -0.028 -5.079 1.00 45.33 C ATOM 630 CG GLN A 84 -4.382 0.215 -6.305 1.00 20.13 C ATOM 631 CD GLN A 84 -5.653 0.987 -5.937 1.00 14.14 C ATOM 632 OE1 GLN A 84 -6.779 0.505 -6.044 1.00 1.35 O ATOM 633 NE2 GLN A 84 -5.517 2.193 -5.430 1.00 32.41 N ATOM 0 H GLN A 84 -3.582 -2.420 -5.728 1.00 1.45 H new ATOM 0 HA GLN A 84 -1.696 -0.438 -6.206 1.00 2.43 H new ATOM 0 HB2 GLN A 84 -4.075 -0.528 -4.310 1.00 45.33 H new ATOM 0 HB3 GLN A 84 -3.183 0.936 -4.672 1.00 45.33 H new ATOM 0 HG2 GLN A 84 -3.824 0.771 -7.058 1.00 20.13 H new ATOM 0 HG3 GLN A 84 -4.654 -0.741 -6.752 1.00 20.13 H new ATOM 0 HE21 GLN A 84 -4.589 2.605 -5.336 1.00 32.41 H new ATOM 0 HE22 GLN A 84 -6.340 2.716 -5.131 1.00 32.41 H new ATOM 642 N ILE A 85 -1.557 -1.735 -3.159 1.00 3.04 N ATOM 643 CA ILE A 85 -0.791 -1.807 -1.925 1.00 13.21 C ATOM 644 C ILE A 85 0.693 -1.896 -2.238 1.00 62.42 C ATOM 645 O ILE A 85 1.438 -1.019 -1.803 1.00 40.42 O ATOM 646 CB ILE A 85 -1.279 -2.942 -1.021 1.00 12.51 C ATOM 647 CG1 ILE A 85 -2.719 -2.702 -0.555 1.00 13.13 C ATOM 648 CG2 ILE A 85 -0.385 -3.021 0.223 1.00 24.42 C ATOM 649 CD1 ILE A 85 -3.359 -3.999 -0.063 1.00 3.33 C ATOM 0 H ILE A 85 -2.290 -2.442 -3.226 1.00 3.04 H new ATOM 0 HA ILE A 85 -0.951 -0.890 -1.358 1.00 13.21 H new ATOM 0 HB ILE A 85 -1.237 -3.868 -1.595 1.00 12.51 H new ATOM 0 HG12 ILE A 85 -2.727 -1.962 0.245 1.00 13.13 H new ATOM 0 HG13 ILE A 85 -3.307 -2.291 -1.376 1.00 13.13 H new ATOM 0 HG21 ILE A 85 -0.730 -3.829 0.869 1.00 24.42 H new ATOM 0 HG22 ILE A 85 0.644 -3.214 -0.080 1.00 24.42 H new ATOM 0 HG23 ILE A 85 -0.433 -2.077 0.766 1.00 24.42 H new ATOM 0 HD11 ILE A 85 -4.380 -3.800 0.262 1.00 3.33 H new ATOM 0 HD12 ILE A 85 -3.371 -4.729 -0.873 1.00 3.33 H new ATOM 0 HD13 ILE A 85 -2.783 -4.395 0.773 1.00 3.33 H new ATOM 661 N ARG A 86 1.126 -2.912 -2.996 1.00 64.21 N ATOM 662 CA ARG A 86 2.544 -3.048 -3.331 1.00 24.32 C ATOM 663 C ARG A 86 3.129 -1.740 -3.872 1.00 53.11 C ATOM 664 O ARG A 86 4.219 -1.343 -3.464 1.00 31.11 O ATOM 665 CB ARG A 86 2.745 -4.268 -4.249 1.00 42.20 C ATOM 666 CG ARG A 86 4.008 -4.228 -5.130 1.00 42.41 C ATOM 667 CD ARG A 86 3.717 -3.546 -6.478 1.00 54.13 C ATOM 668 NE ARG A 86 4.871 -2.817 -7.029 1.00 24.23 N ATOM 669 CZ ARG A 86 5.585 -3.190 -8.108 1.00 65.32 C ATOM 670 NH1 ARG A 86 5.325 -4.324 -8.756 1.00 4.51 N ATOM 671 NH2 ARG A 86 6.555 -2.420 -8.569 1.00 64.13 N ATOM 0 H ARG A 86 0.524 -3.639 -3.382 1.00 64.21 H new ATOM 0 HA ARG A 86 3.118 -3.243 -2.425 1.00 24.32 H new ATOM 0 HB2 ARG A 86 2.782 -5.165 -3.631 1.00 42.20 H new ATOM 0 HB3 ARG A 86 1.873 -4.362 -4.896 1.00 42.20 H new ATOM 0 HG2 ARG A 86 4.802 -3.691 -4.610 1.00 42.41 H new ATOM 0 HG3 ARG A 86 4.369 -5.242 -5.302 1.00 42.41 H new ATOM 0 HD2 ARG A 86 3.398 -4.301 -7.196 1.00 54.13 H new ATOM 0 HD3 ARG A 86 2.885 -2.853 -6.353 1.00 54.13 H new ATOM 0 HE ARG A 86 5.153 -1.959 -6.555 1.00 24.23 H new ATOM 0 HH11 ARG A 86 4.571 -4.932 -8.437 1.00 4.51 H new ATOM 0 HH12 ARG A 86 5.880 -4.585 -9.571 1.00 4.51 H new ATOM 0 HH21 ARG A 86 6.768 -1.536 -8.107 1.00 64.13 H new ATOM 0 HH22 ARG A 86 7.091 -2.710 -9.387 1.00 64.13 H new ATOM 685 N TYR A 87 2.431 -1.062 -4.783 1.00 23.24 N ATOM 686 CA TYR A 87 2.930 0.181 -5.352 1.00 20.21 C ATOM 687 C TYR A 87 3.071 1.256 -4.284 1.00 22.42 C ATOM 688 O TYR A 87 4.085 1.953 -4.220 1.00 45.12 O ATOM 689 CB TYR A 87 1.996 0.652 -6.465 1.00 22.44 C ATOM 690 CG TYR A 87 2.543 1.816 -7.266 1.00 43.10 C ATOM 691 CD1 TYR A 87 3.792 1.728 -7.916 1.00 45.14 C ATOM 692 CD2 TYR A 87 1.805 3.010 -7.335 1.00 70.44 C ATOM 693 CE1 TYR A 87 4.289 2.824 -8.647 1.00 0.21 C ATOM 694 CE2 TYR A 87 2.298 4.104 -8.059 1.00 74.14 C ATOM 695 CZ TYR A 87 3.528 4.012 -8.730 1.00 3.32 C ATOM 696 OH TYR A 87 3.957 5.080 -9.448 1.00 51.31 O ATOM 0 H TYR A 87 1.521 -1.355 -5.139 1.00 23.24 H new ATOM 0 HA TYR A 87 3.920 -0.003 -5.770 1.00 20.21 H new ATOM 0 HB2 TYR A 87 1.799 -0.181 -7.139 1.00 22.44 H new ATOM 0 HB3 TYR A 87 1.040 0.940 -6.028 1.00 22.44 H new ATOM 0 HD1 TYR A 87 4.369 0.817 -7.853 1.00 45.14 H new ATOM 0 HD2 TYR A 87 0.854 3.085 -6.828 1.00 70.44 H new ATOM 0 HE1 TYR A 87 5.247 2.757 -9.142 1.00 0.21 H new ATOM 0 HE2 TYR A 87 1.730 5.021 -8.101 1.00 74.14 H new ATOM 0 HH TYR A 87 3.297 5.802 -9.386 1.00 51.31 H new ATOM 706 N SER A 88 2.065 1.382 -3.427 1.00 30.35 N ATOM 707 CA SER A 88 2.088 2.376 -2.376 1.00 73.30 C ATOM 708 C SER A 88 3.271 2.131 -1.455 1.00 55.41 C ATOM 709 O SER A 88 4.003 3.070 -1.182 1.00 20.11 O ATOM 710 CB SER A 88 0.738 2.503 -1.680 1.00 42.25 C ATOM 711 OG SER A 88 0.136 1.286 -1.284 1.00 0.41 O ATOM 0 H SER A 88 1.224 0.804 -3.444 1.00 30.35 H new ATOM 0 HA SER A 88 2.247 3.363 -2.810 1.00 73.30 H new ATOM 0 HB2 SER A 88 0.863 3.130 -0.797 1.00 42.25 H new ATOM 0 HB3 SER A 88 0.053 3.026 -2.348 1.00 42.25 H new ATOM 0 HG SER A 88 0.809 0.574 -1.281 1.00 0.41 H new ATOM 717 N LEU A 89 3.516 0.878 -1.068 1.00 55.04 N ATOM 718 CA LEU A 89 4.628 0.498 -0.206 1.00 74.31 C ATOM 719 C LEU A 89 5.951 0.869 -0.866 1.00 71.51 C ATOM 720 O LEU A 89 6.884 1.256 -0.172 1.00 61.31 O ATOM 721 CB LEU A 89 4.606 -1.010 0.036 1.00 2.32 C ATOM 722 CG LEU A 89 3.390 -1.489 0.827 1.00 41.42 C ATOM 723 CD1 LEU A 89 3.312 -3.002 0.716 1.00 45.52 C ATOM 724 CD2 LEU A 89 3.469 -1.053 2.278 1.00 31.24 C ATOM 0 H LEU A 89 2.936 0.088 -1.351 1.00 55.04 H new ATOM 0 HA LEU A 89 4.529 1.027 0.742 1.00 74.31 H new ATOM 0 HB2 LEU A 89 4.628 -1.523 -0.925 1.00 2.32 H new ATOM 0 HB3 LEU A 89 5.512 -1.296 0.571 1.00 2.32 H new ATOM 0 HG LEU A 89 2.487 -1.041 0.413 1.00 41.42 H new ATOM 0 HD11 LEU A 89 2.449 -3.364 1.275 1.00 45.52 H new ATOM 0 HD12 LEU A 89 3.210 -3.285 -0.332 1.00 45.52 H new ATOM 0 HD13 LEU A 89 4.221 -3.444 1.125 1.00 45.52 H new ATOM 0 HD21 LEU A 89 2.589 -1.410 2.813 1.00 31.24 H new ATOM 0 HD22 LEU A 89 4.366 -1.471 2.735 1.00 31.24 H new ATOM 0 HD23 LEU A 89 3.509 0.035 2.329 1.00 31.24 H new ATOM 736 N GLU A 90 6.059 0.730 -2.191 1.00 64.52 N ATOM 737 CA GLU A 90 7.290 1.086 -2.893 1.00 53.02 C ATOM 738 C GLU A 90 7.506 2.602 -2.850 1.00 61.11 C ATOM 739 O GLU A 90 8.643 3.063 -2.817 1.00 14.52 O ATOM 740 CB GLU A 90 7.245 0.660 -4.365 1.00 1.14 C ATOM 741 CG GLU A 90 7.479 -0.840 -4.588 1.00 34.20 C ATOM 742 CD GLU A 90 7.934 -1.151 -6.016 1.00 14.54 C ATOM 743 OE1 GLU A 90 7.505 -0.442 -6.959 1.00 24.23 O ATOM 744 OE2 GLU A 90 8.650 -2.163 -6.209 1.00 54.42 O ATOM 0 H GLU A 90 5.315 0.377 -2.792 1.00 64.52 H new ATOM 0 HA GLU A 90 8.104 0.565 -2.390 1.00 53.02 H new ATOM 0 HB2 GLU A 90 6.275 0.932 -4.782 1.00 1.14 H new ATOM 0 HB3 GLU A 90 7.998 1.221 -4.918 1.00 1.14 H new ATOM 0 HG2 GLU A 90 8.231 -1.197 -3.884 1.00 34.20 H new ATOM 0 HG3 GLU A 90 6.559 -1.385 -4.375 1.00 34.20 H new ATOM 751 N ASN A 91 6.418 3.374 -2.875 1.00 25.22 N ATOM 752 CA ASN A 91 6.445 4.834 -2.846 1.00 75.45 C ATOM 753 C ASN A 91 6.673 5.415 -1.444 1.00 62.14 C ATOM 754 O ASN A 91 7.429 6.380 -1.308 1.00 33.43 O ATOM 755 CB ASN A 91 5.151 5.403 -3.444 1.00 33.43 C ATOM 756 CG ASN A 91 5.164 5.387 -4.966 1.00 42.11 C ATOM 757 OD1 ASN A 91 5.493 6.367 -5.621 1.00 62.41 O ATOM 758 ND2 ASN A 91 4.789 4.285 -5.584 1.00 72.42 N ATOM 0 H ASN A 91 5.474 2.991 -2.917 1.00 25.22 H new ATOM 0 HA ASN A 91 7.301 5.134 -3.451 1.00 75.45 H new ATOM 0 HB2 ASN A 91 4.301 4.823 -3.084 1.00 33.43 H new ATOM 0 HB3 ASN A 91 5.011 6.426 -3.094 1.00 33.43 H new ATOM 0 HD21 ASN A 91 4.774 4.252 -6.603 1.00 72.42 H new ATOM 0 HD22 ASN A 91 4.514 3.465 -5.043 1.00 72.42 H new ATOM 765 N THR A 92 6.031 4.869 -0.413 1.00 32.44 N ATOM 766 CA THR A 92 6.122 5.308 0.978 1.00 51.31 C ATOM 767 C THR A 92 7.340 4.721 1.701 1.00 64.12 C ATOM 768 O THR A 92 7.950 5.364 2.553 1.00 74.42 O ATOM 769 CB THR A 92 4.841 4.855 1.692 1.00 33.51 C ATOM 770 OG1 THR A 92 4.742 3.449 1.615 1.00 62.33 O ATOM 771 CG2 THR A 92 3.568 5.445 1.078 1.00 15.01 C ATOM 0 H THR A 92 5.405 4.072 -0.530 1.00 32.44 H new ATOM 0 HA THR A 92 6.235 6.392 0.995 1.00 51.31 H new ATOM 0 HB THR A 92 4.916 5.208 2.721 1.00 33.51 H new ATOM 0 HG1 THR A 92 3.902 3.157 2.028 1.00 62.33 H new ATOM 0 HG21 THR A 92 2.698 5.086 1.628 1.00 15.01 H new ATOM 0 HG22 THR A 92 3.608 6.533 1.133 1.00 15.01 H new ATOM 0 HG23 THR A 92 3.490 5.137 0.035 1.00 15.01 H new ATOM 779 N GLY A 93 7.702 3.487 1.358 1.00 24.31 N ATOM 780 CA GLY A 93 8.807 2.727 1.914 1.00 14.22 C ATOM 781 C GLY A 93 8.402 1.978 3.185 1.00 3.20 C ATOM 782 O GLY A 93 9.174 1.140 3.650 1.00 33.10 O ATOM 0 H GLY A 93 7.198 2.964 0.641 1.00 24.31 H new ATOM 0 HA2 GLY A 93 9.167 2.014 1.172 1.00 14.22 H new ATOM 0 HA3 GLY A 93 9.635 3.400 2.137 1.00 14.22 H new ATOM 786 N SER A 94 7.225 2.256 3.765 1.00 64.30 N ATOM 787 CA SER A 94 6.754 1.607 4.975 1.00 14.25 C ATOM 788 C SER A 94 5.239 1.403 4.966 1.00 14.10 C ATOM 789 O SER A 94 4.469 2.178 4.394 1.00 71.41 O ATOM 790 CB SER A 94 7.135 2.451 6.191 1.00 4.25 C ATOM 791 OG SER A 94 8.506 2.769 6.272 1.00 44.22 O ATOM 0 H SER A 94 6.573 2.948 3.394 1.00 64.30 H new ATOM 0 HA SER A 94 7.227 0.626 5.025 1.00 14.25 H new ATOM 0 HB2 SER A 94 6.560 3.377 6.170 1.00 4.25 H new ATOM 0 HB3 SER A 94 6.844 1.916 7.095 1.00 4.25 H new ATOM 0 HG SER A 94 8.696 3.179 7.142 1.00 44.22 H new ATOM 797 N VAL A 95 4.820 0.354 5.661 1.00 63.40 N ATOM 798 CA VAL A 95 3.432 -0.059 5.850 1.00 60.24 C ATOM 799 C VAL A 95 2.706 1.057 6.601 1.00 42.43 C ATOM 800 O VAL A 95 1.673 1.525 6.145 1.00 34.54 O ATOM 801 CB VAL A 95 3.415 -1.367 6.665 1.00 63.40 C ATOM 802 CG1 VAL A 95 2.021 -1.853 7.061 1.00 61.52 C ATOM 803 CG2 VAL A 95 4.160 -2.480 5.923 1.00 21.42 C ATOM 0 H VAL A 95 5.475 -0.268 6.135 1.00 63.40 H new ATOM 0 HA VAL A 95 2.935 -0.235 4.896 1.00 60.24 H new ATOM 0 HB VAL A 95 3.927 -1.125 7.596 1.00 63.40 H new ATOM 0 HG11 VAL A 95 2.107 -2.778 7.631 1.00 61.52 H new ATOM 0 HG12 VAL A 95 1.531 -1.095 7.672 1.00 61.52 H new ATOM 0 HG13 VAL A 95 1.430 -2.033 6.163 1.00 61.52 H new ATOM 0 HG21 VAL A 95 4.135 -3.393 6.517 1.00 21.42 H new ATOM 0 HG22 VAL A 95 3.681 -2.660 4.961 1.00 21.42 H new ATOM 0 HG23 VAL A 95 5.196 -2.180 5.762 1.00 21.42 H new ATOM 813 N GLU A 96 3.305 1.506 7.700 1.00 75.01 N ATOM 814 CA GLU A 96 2.848 2.545 8.611 1.00 63.23 C ATOM 815 C GLU A 96 2.339 3.774 7.860 1.00 13.23 C ATOM 816 O GLU A 96 1.191 4.181 8.012 1.00 21.41 O ATOM 817 CB GLU A 96 4.020 2.855 9.572 1.00 73.11 C ATOM 818 CG GLU A 96 5.236 3.528 8.896 1.00 52.13 C ATOM 819 CD GLU A 96 6.604 3.335 9.545 1.00 1.44 C ATOM 820 OE1 GLU A 96 6.694 2.712 10.623 1.00 72.21 O ATOM 821 OE2 GLU A 96 7.598 3.749 8.894 1.00 71.31 O ATOM 0 H GLU A 96 4.199 1.117 8.000 1.00 75.01 H new ATOM 0 HA GLU A 96 1.988 2.206 9.189 1.00 63.23 H new ATOM 0 HB2 GLU A 96 3.658 3.503 10.370 1.00 73.11 H new ATOM 0 HB3 GLU A 96 4.347 1.926 10.039 1.00 73.11 H new ATOM 0 HG2 GLU A 96 5.296 3.161 7.871 1.00 52.13 H new ATOM 0 HG3 GLU A 96 5.039 4.599 8.840 1.00 52.13 H new ATOM 828 N GLU A 97 3.179 4.292 6.967 1.00 54.44 N ATOM 829 CA GLU A 97 2.866 5.481 6.194 1.00 22.20 C ATOM 830 C GLU A 97 1.717 5.179 5.244 1.00 43.21 C ATOM 831 O GLU A 97 0.817 5.989 5.068 1.00 62.14 O ATOM 832 CB GLU A 97 4.126 5.972 5.468 1.00 43.43 C ATOM 833 CG GLU A 97 3.875 7.218 4.604 1.00 73.21 C ATOM 834 CD GLU A 97 3.310 8.429 5.374 1.00 61.43 C ATOM 835 OE1 GLU A 97 4.068 9.078 6.135 1.00 23.44 O ATOM 836 OE2 GLU A 97 2.160 8.842 5.089 1.00 1.01 O ATOM 0 H GLU A 97 4.096 3.895 6.762 1.00 54.44 H new ATOM 0 HA GLU A 97 2.540 6.289 6.849 1.00 22.20 H new ATOM 0 HB2 GLU A 97 4.898 6.197 6.204 1.00 43.43 H new ATOM 0 HB3 GLU A 97 4.510 5.171 4.837 1.00 43.43 H new ATOM 0 HG2 GLU A 97 4.812 7.510 4.130 1.00 73.21 H new ATOM 0 HG3 GLU A 97 3.182 6.956 3.805 1.00 73.21 H new ATOM 843 N THR A 98 1.744 4.003 4.621 1.00 15.22 N ATOM 844 CA THR A 98 0.723 3.552 3.694 1.00 73.53 C ATOM 845 C THR A 98 -0.647 3.504 4.386 1.00 35.12 C ATOM 846 O THR A 98 -1.661 3.884 3.805 1.00 55.15 O ATOM 847 CB THR A 98 1.161 2.211 3.096 1.00 61.35 C ATOM 848 OG1 THR A 98 2.479 2.341 2.598 1.00 33.11 O ATOM 849 CG2 THR A 98 0.278 1.814 1.927 1.00 62.44 C ATOM 0 H THR A 98 2.495 3.326 4.753 1.00 15.22 H new ATOM 0 HA THR A 98 0.608 4.255 2.869 1.00 73.53 H new ATOM 0 HB THR A 98 1.093 1.456 3.879 1.00 61.35 H new ATOM 0 HG1 THR A 98 3.115 2.005 3.264 1.00 33.11 H new ATOM 0 HG21 THR A 98 0.615 0.858 1.525 1.00 62.44 H new ATOM 0 HG22 THR A 98 -0.754 1.722 2.265 1.00 62.44 H new ATOM 0 HG23 THR A 98 0.338 2.576 1.150 1.00 62.44 H new ATOM 857 N VAL A 99 -0.679 3.071 5.636 1.00 73.42 N ATOM 858 CA VAL A 99 -1.891 2.974 6.435 1.00 44.45 C ATOM 859 C VAL A 99 -2.338 4.372 6.878 1.00 72.15 C ATOM 860 O VAL A 99 -3.537 4.642 6.863 1.00 61.54 O ATOM 861 CB VAL A 99 -1.648 1.999 7.608 1.00 52.21 C ATOM 862 CG1 VAL A 99 -2.813 1.952 8.607 1.00 44.52 C ATOM 863 CG2 VAL A 99 -1.436 0.572 7.075 1.00 60.30 C ATOM 0 H VAL A 99 0.158 2.770 6.136 1.00 73.42 H new ATOM 0 HA VAL A 99 -2.713 2.565 5.848 1.00 44.45 H new ATOM 0 HB VAL A 99 -0.764 2.371 8.125 1.00 52.21 H new ATOM 0 HG11 VAL A 99 -2.579 1.249 9.406 1.00 44.52 H new ATOM 0 HG12 VAL A 99 -2.969 2.944 9.031 1.00 44.52 H new ATOM 0 HG13 VAL A 99 -3.719 1.630 8.094 1.00 44.52 H new ATOM 0 HG21 VAL A 99 -1.266 -0.107 7.911 1.00 60.30 H new ATOM 0 HG22 VAL A 99 -2.321 0.254 6.524 1.00 60.30 H new ATOM 0 HG23 VAL A 99 -0.571 0.556 6.412 1.00 60.30 H new ATOM 873 N GLU A 100 -1.412 5.270 7.225 1.00 42.12 N ATOM 874 CA GLU A 100 -1.709 6.628 7.682 1.00 11.14 C ATOM 875 C GLU A 100 -2.289 7.459 6.544 1.00 35.13 C ATOM 876 O GLU A 100 -3.256 8.199 6.729 1.00 1.44 O ATOM 877 CB GLU A 100 -0.446 7.288 8.260 1.00 3.10 C ATOM 878 CG GLU A 100 -0.178 6.871 9.718 1.00 24.22 C ATOM 879 CD GLU A 100 -1.136 7.528 10.719 1.00 60.13 C ATOM 880 OE1 GLU A 100 -1.246 8.778 10.734 1.00 3.21 O ATOM 881 OE2 GLU A 100 -1.726 6.829 11.578 1.00 1.53 O ATOM 0 H GLU A 100 -0.413 5.067 7.195 1.00 42.12 H new ATOM 0 HA GLU A 100 -2.455 6.574 8.474 1.00 11.14 H new ATOM 0 HB2 GLU A 100 0.414 7.021 7.645 1.00 3.10 H new ATOM 0 HB3 GLU A 100 -0.550 8.372 8.209 1.00 3.10 H new ATOM 0 HG2 GLU A 100 -0.263 5.787 9.801 1.00 24.22 H new ATOM 0 HG3 GLU A 100 0.847 7.131 9.981 1.00 24.22 H new ATOM 888 N ARG A 101 -1.738 7.329 5.342 1.00 72.01 N ATOM 889 CA ARG A 101 -2.242 8.078 4.199 1.00 2.14 C ATOM 890 C ARG A 101 -3.563 7.464 3.753 1.00 3.03 C ATOM 891 O ARG A 101 -4.477 8.173 3.340 1.00 14.22 O ATOM 892 CB ARG A 101 -1.172 8.126 3.114 1.00 23.13 C ATOM 893 CG ARG A 101 -0.898 6.725 2.569 1.00 22.42 C ATOM 894 CD ARG A 101 0.367 6.578 1.746 1.00 23.53 C ATOM 895 NE ARG A 101 0.509 7.704 0.839 1.00 32.15 N ATOM 896 CZ ARG A 101 -0.199 8.028 -0.247 1.00 34.34 C ATOM 897 NH1 ARG A 101 -1.104 7.208 -0.776 1.00 53.24 N ATOM 898 NH2 ARG A 101 -0.015 9.220 -0.781 1.00 21.10 N ATOM 0 H ARG A 101 -0.949 6.717 5.136 1.00 72.01 H new ATOM 0 HA ARG A 101 -2.454 9.116 4.456 1.00 2.14 H new ATOM 0 HB2 ARG A 101 -1.496 8.780 2.305 1.00 23.13 H new ATOM 0 HB3 ARG A 101 -0.254 8.551 3.519 1.00 23.13 H new ATOM 0 HG2 ARG A 101 -0.846 6.032 3.409 1.00 22.42 H new ATOM 0 HG3 ARG A 101 -1.746 6.421 1.956 1.00 22.42 H new ATOM 0 HD2 ARG A 101 1.234 6.521 2.405 1.00 23.53 H new ATOM 0 HD3 ARG A 101 0.335 5.647 1.180 1.00 23.53 H new ATOM 0 HE ARG A 101 1.267 8.347 1.067 1.00 32.15 H new ATOM 0 HH11 ARG A 101 -1.277 6.297 -0.351 1.00 53.24 H new ATOM 0 HH12 ARG A 101 -1.625 7.491 -1.606 1.00 53.24 H new ATOM 0 HH21 ARG A 101 0.654 9.868 -0.365 1.00 21.10 H new ATOM 0 HH22 ARG A 101 -0.542 9.494 -1.610 1.00 21.10 H new ATOM 912 N TYR A 102 -3.684 6.141 3.856 1.00 40.24 N ATOM 913 CA TYR A 102 -4.904 5.427 3.503 1.00 52.14 C ATOM 914 C TYR A 102 -6.063 5.969 4.323 1.00 20.44 C ATOM 915 O TYR A 102 -7.034 6.443 3.729 1.00 2.52 O ATOM 916 CB TYR A 102 -4.740 3.929 3.716 1.00 60.24 C ATOM 917 CG TYR A 102 -6.040 3.207 3.974 1.00 5.22 C ATOM 918 CD1 TYR A 102 -6.996 3.096 2.953 1.00 51.33 C ATOM 919 CD2 TYR A 102 -6.331 2.756 5.273 1.00 1.42 C ATOM 920 CE1 TYR A 102 -8.246 2.523 3.226 1.00 52.21 C ATOM 921 CE2 TYR A 102 -7.574 2.163 5.551 1.00 14.44 C ATOM 922 CZ TYR A 102 -8.548 2.066 4.528 1.00 51.41 C ATOM 923 OH TYR A 102 -9.778 1.542 4.774 1.00 74.34 O ATOM 0 H TYR A 102 -2.934 5.535 4.188 1.00 40.24 H new ATOM 0 HA TYR A 102 -5.113 5.585 2.445 1.00 52.14 H new ATOM 0 HB2 TYR A 102 -4.262 3.496 2.837 1.00 60.24 H new ATOM 0 HB3 TYR A 102 -4.069 3.762 4.558 1.00 60.24 H new ATOM 0 HD1 TYR A 102 -6.769 3.451 1.959 1.00 51.33 H new ATOM 0 HD2 TYR A 102 -5.598 2.865 6.059 1.00 1.42 H new ATOM 0 HE1 TYR A 102 -8.980 2.431 2.439 1.00 52.21 H new ATOM 0 HE2 TYR A 102 -7.785 1.783 6.540 1.00 14.44 H new ATOM 0 HH TYR A 102 -9.836 1.271 5.714 1.00 74.34 H new ATOM 933 N LEU A 103 -5.957 5.932 5.657 1.00 53.54 N ATOM 934 CA LEU A 103 -7.001 6.433 6.545 1.00 24.11 C ATOM 935 C LEU A 103 -7.263 7.920 6.314 1.00 1.04 C ATOM 936 O LEU A 103 -8.368 8.385 6.594 1.00 23.45 O ATOM 937 CB LEU A 103 -6.721 6.070 8.011 1.00 51.12 C ATOM 938 CG LEU A 103 -5.406 6.594 8.616 1.00 44.15 C ATOM 939 CD1 LEU A 103 -5.506 8.010 9.192 1.00 35.13 C ATOM 940 CD2 LEU A 103 -4.951 5.649 9.733 1.00 50.10 C ATOM 0 H LEU A 103 -5.145 5.554 6.145 1.00 53.54 H new ATOM 0 HA LEU A 103 -7.934 5.927 6.295 1.00 24.11 H new ATOM 0 HB2 LEU A 103 -7.546 6.443 8.617 1.00 51.12 H new ATOM 0 HB3 LEU A 103 -6.727 4.984 8.099 1.00 51.12 H new ATOM 0 HG LEU A 103 -4.689 6.632 7.796 1.00 44.15 H new ATOM 0 HD11 LEU A 103 -4.539 8.306 9.599 1.00 35.13 H new ATOM 0 HD12 LEU A 103 -5.796 8.704 8.403 1.00 35.13 H new ATOM 0 HD13 LEU A 103 -6.254 8.028 9.984 1.00 35.13 H new ATOM 0 HD21 LEU A 103 -4.020 6.017 10.164 1.00 50.10 H new ATOM 0 HD22 LEU A 103 -5.717 5.605 10.507 1.00 50.10 H new ATOM 0 HD23 LEU A 103 -4.792 4.651 9.323 1.00 50.10 H new ATOM 952 N ARG A 104 -6.286 8.676 5.796 1.00 23.53 N ATOM 953 CA ARG A 104 -6.488 10.099 5.515 1.00 24.33 C ATOM 954 C ARG A 104 -7.299 10.260 4.228 1.00 53.04 C ATOM 955 O ARG A 104 -7.813 11.352 3.992 1.00 12.11 O ATOM 956 CB ARG A 104 -5.152 10.876 5.478 1.00 13.25 C ATOM 957 CG ARG A 104 -4.662 11.347 4.090 1.00 24.15 C ATOM 958 CD ARG A 104 -3.220 11.867 4.068 1.00 52.34 C ATOM 959 NE ARG A 104 -3.098 13.062 4.901 1.00 1.40 N ATOM 960 CZ ARG A 104 -2.784 13.071 6.208 1.00 31.22 C ATOM 961 NH1 ARG A 104 -2.291 11.991 6.819 1.00 21.31 N ATOM 962 NH2 ARG A 104 -3.006 14.179 6.900 1.00 12.22 N ATOM 0 H ARG A 104 -5.356 8.327 5.565 1.00 23.53 H new ATOM 0 HA ARG A 104 -7.060 10.540 6.331 1.00 24.33 H new ATOM 0 HB2 ARG A 104 -5.250 11.752 6.120 1.00 13.25 H new ATOM 0 HB3 ARG A 104 -4.379 10.245 5.916 1.00 13.25 H new ATOM 0 HG2 ARG A 104 -4.746 10.517 3.388 1.00 24.15 H new ATOM 0 HG3 ARG A 104 -5.325 12.135 3.733 1.00 24.15 H new ATOM 0 HD2 ARG A 104 -2.542 11.094 4.429 1.00 52.34 H new ATOM 0 HD3 ARG A 104 -2.925 12.098 3.044 1.00 52.34 H new ATOM 0 HE ARG A 104 -3.265 13.963 4.454 1.00 1.40 H new ATOM 0 HH11 ARG A 104 -2.144 11.130 6.293 1.00 21.31 H new ATOM 0 HH12 ARG A 104 -2.062 12.027 7.812 1.00 21.31 H new ATOM 0 HH21 ARG A 104 -3.406 14.997 6.439 1.00 12.22 H new ATOM 0 HH22 ARG A 104 -2.777 14.214 7.893 1.00 12.22 H new ATOM 976 N GLY A 105 -7.434 9.219 3.403 1.00 10.03 N ATOM 977 CA GLY A 105 -8.170 9.292 2.156 1.00 12.11 C ATOM 978 C GLY A 105 -7.283 9.840 1.042 1.00 34.44 C ATOM 979 O GLY A 105 -7.802 10.503 0.144 1.00 11.45 O ATOM 0 H GLY A 105 -7.031 8.301 3.590 1.00 10.03 H new ATOM 0 HA2 GLY A 105 -8.535 8.302 1.884 1.00 12.11 H new ATOM 0 HA3 GLY A 105 -9.044 9.931 2.280 1.00 12.11 H new ATOM 983 N ASP A 106 -5.961 9.627 1.109 1.00 42.01 N ATOM 984 CA ASP A 106 -5.052 10.112 0.066 1.00 71.55 C ATOM 985 C ASP A 106 -5.296 9.307 -1.228 1.00 50.12 C ATOM 986 O ASP A 106 -6.105 8.374 -1.254 1.00 64.10 O ATOM 987 CB ASP A 106 -3.577 10.000 0.492 1.00 13.02 C ATOM 988 CG ASP A 106 -2.688 10.992 -0.269 1.00 52.11 C ATOM 989 OD1 ASP A 106 -2.243 10.683 -1.399 1.00 14.23 O ATOM 990 OD2 ASP A 106 -2.408 12.087 0.276 1.00 64.03 O ATOM 0 H ASP A 106 -5.502 9.126 1.869 1.00 42.01 H new ATOM 0 HA ASP A 106 -5.258 11.169 -0.105 1.00 71.55 H new ATOM 0 HB2 ASP A 106 -3.493 10.184 1.563 1.00 13.02 H new ATOM 0 HB3 ASP A 106 -3.223 8.984 0.314 1.00 13.02 H new ATOM 995 N GLU A 107 -4.646 9.670 -2.330 1.00 35.24 N ATOM 996 CA GLU A 107 -4.752 8.983 -3.608 1.00 53.51 C ATOM 997 C GLU A 107 -3.752 7.836 -3.632 1.00 14.03 C ATOM 998 O GLU A 107 -2.670 7.895 -3.033 1.00 21.25 O ATOM 999 CB GLU A 107 -4.539 9.955 -4.761 1.00 13.33 C ATOM 1000 CG GLU A 107 -5.723 10.899 -4.984 1.00 11.44 C ATOM 1001 CD GLU A 107 -5.616 11.549 -6.367 1.00 65.42 C ATOM 1002 OE1 GLU A 107 -5.707 10.819 -7.385 1.00 1.54 O ATOM 1003 OE2 GLU A 107 -5.491 12.789 -6.469 1.00 52.45 O ATOM 0 H GLU A 107 -4.015 10.471 -2.357 1.00 35.24 H new ATOM 0 HA GLU A 107 -5.754 8.572 -3.730 1.00 53.51 H new ATOM 0 HB2 GLU A 107 -3.644 10.546 -4.568 1.00 13.33 H new ATOM 0 HB3 GLU A 107 -4.357 9.389 -5.675 1.00 13.33 H new ATOM 0 HG2 GLU A 107 -6.660 10.348 -4.903 1.00 11.44 H new ATOM 0 HG3 GLU A 107 -5.738 11.667 -4.211 1.00 11.44 H new ATOM 1010 N PHE A 108 -4.141 6.776 -4.335 1.00 72.22 N ATOM 1011 CA PHE A 108 -3.367 5.571 -4.483 1.00 3.51 C ATOM 1012 C PHE A 108 -3.463 5.073 -5.917 1.00 62.05 C ATOM 1013 O PHE A 108 -4.504 4.595 -6.361 1.00 20.52 O ATOM 1014 CB PHE A 108 -3.919 4.495 -3.537 1.00 64.33 C ATOM 1015 CG PHE A 108 -3.492 4.591 -2.088 1.00 64.44 C ATOM 1016 CD1 PHE A 108 -4.063 5.532 -1.215 1.00 5.33 C ATOM 1017 CD2 PHE A 108 -2.554 3.675 -1.595 1.00 42.45 C ATOM 1018 CE1 PHE A 108 -3.707 5.546 0.140 1.00 65.45 C ATOM 1019 CE2 PHE A 108 -2.247 3.641 -0.228 1.00 24.24 C ATOM 1020 CZ PHE A 108 -2.828 4.573 0.643 1.00 3.32 C ATOM 0 H PHE A 108 -5.033 6.742 -4.828 1.00 72.22 H new ATOM 0 HA PHE A 108 -2.325 5.779 -4.240 1.00 3.51 H new ATOM 0 HB2 PHE A 108 -5.008 4.532 -3.576 1.00 64.33 H new ATOM 0 HB3 PHE A 108 -3.619 3.519 -3.918 1.00 64.33 H new ATOM 0 HD1 PHE A 108 -4.780 6.248 -1.590 1.00 5.33 H new ATOM 0 HD2 PHE A 108 -2.064 2.991 -2.272 1.00 42.45 H new ATOM 0 HE1 PHE A 108 -4.108 6.304 0.797 1.00 65.45 H new ATOM 0 HE2 PHE A 108 -1.563 2.897 0.154 1.00 24.24 H new ATOM 0 HZ PHE A 108 -2.600 4.543 1.698 1.00 3.32 H new ATOM 1030 N SER A 109 -2.370 5.181 -6.646 1.00 42.23 N ATOM 1031 CA SER A 109 -2.244 4.701 -8.019 1.00 53.12 C ATOM 1032 C SER A 109 -1.936 3.186 -7.993 1.00 21.00 C ATOM 1033 O SER A 109 -1.675 2.601 -6.936 1.00 55.14 O ATOM 1034 CB SER A 109 -1.117 5.465 -8.724 1.00 31.44 C ATOM 1035 OG SER A 109 -1.466 6.815 -8.981 1.00 63.13 O ATOM 0 H SER A 109 -1.517 5.617 -6.295 1.00 42.23 H new ATOM 0 HA SER A 109 -3.173 4.868 -8.564 1.00 53.12 H new ATOM 0 HB2 SER A 109 -0.218 5.435 -8.108 1.00 31.44 H new ATOM 0 HB3 SER A 109 -0.876 4.968 -9.664 1.00 31.44 H new ATOM 0 HG SER A 109 -0.720 7.266 -9.429 1.00 63.13 H new ATOM 1041 N PHE A 110 -1.977 2.545 -9.157 1.00 73.11 N ATOM 1042 CA PHE A 110 -1.715 1.125 -9.375 1.00 44.43 C ATOM 1043 C PHE A 110 -0.248 0.894 -9.772 1.00 44.23 C ATOM 1044 O PHE A 110 0.426 1.836 -10.195 1.00 0.03 O ATOM 1045 CB PHE A 110 -2.666 0.610 -10.471 1.00 72.32 C ATOM 1046 CG PHE A 110 -4.044 0.248 -9.953 1.00 71.11 C ATOM 1047 CD1 PHE A 110 -4.986 1.265 -9.709 1.00 4.13 C ATOM 1048 CD2 PHE A 110 -4.385 -1.095 -9.690 1.00 35.21 C ATOM 1049 CE1 PHE A 110 -6.258 0.949 -9.207 1.00 11.33 C ATOM 1050 CE2 PHE A 110 -5.670 -1.404 -9.223 1.00 5.12 C ATOM 1051 CZ PHE A 110 -6.604 -0.389 -8.969 1.00 32.01 C ATOM 0 H PHE A 110 -2.207 3.030 -10.024 1.00 73.11 H new ATOM 0 HA PHE A 110 -1.892 0.576 -8.450 1.00 44.43 H new ATOM 0 HB2 PHE A 110 -2.765 1.373 -11.243 1.00 72.32 H new ATOM 0 HB3 PHE A 110 -2.222 -0.266 -10.944 1.00 72.32 H new ATOM 0 HD1 PHE A 110 -4.728 2.295 -9.909 1.00 4.13 H new ATOM 0 HD2 PHE A 110 -3.661 -1.880 -9.847 1.00 35.21 H new ATOM 0 HE1 PHE A 110 -6.970 1.736 -9.004 1.00 11.33 H new ATOM 0 HE2 PHE A 110 -5.944 -2.435 -9.057 1.00 5.12 H new ATOM 0 HZ PHE A 110 -7.585 -0.637 -8.592 1.00 32.01 H new ATOM 1061 N PRO A 111 0.260 -0.349 -9.653 1.00 32.05 N ATOM 1062 CA PRO A 111 1.634 -0.674 -10.014 1.00 31.40 C ATOM 1063 C PRO A 111 1.862 -0.582 -11.534 1.00 33.44 C ATOM 1064 O PRO A 111 0.917 -0.717 -12.319 1.00 61.25 O ATOM 1065 CB PRO A 111 1.875 -2.094 -9.490 1.00 31.02 C ATOM 1066 CG PRO A 111 0.481 -2.708 -9.423 1.00 21.42 C ATOM 1067 CD PRO A 111 -0.435 -1.524 -9.151 1.00 10.11 C ATOM 0 HA PRO A 111 2.336 0.035 -9.576 1.00 31.40 H new ATOM 0 HB2 PRO A 111 2.528 -2.659 -10.156 1.00 31.02 H new ATOM 0 HB3 PRO A 111 2.352 -2.082 -8.510 1.00 31.02 H new ATOM 0 HG2 PRO A 111 0.220 -3.207 -10.356 1.00 21.42 H new ATOM 0 HG3 PRO A 111 0.412 -3.455 -8.632 1.00 21.42 H new ATOM 0 HD2 PRO A 111 -1.395 -1.652 -9.651 1.00 10.11 H new ATOM 0 HD3 PRO A 111 -0.641 -1.428 -8.085 1.00 10.11 H new ATOM 1075 N PRO A 112 3.126 -0.416 -11.966 1.00 24.44 N ATOM 1076 CA PRO A 112 3.470 -0.309 -13.374 1.00 44.54 C ATOM 1077 C PRO A 112 3.126 -1.601 -14.111 1.00 13.33 C ATOM 1078 O PRO A 112 3.552 -2.688 -13.713 1.00 61.22 O ATOM 1079 CB PRO A 112 4.970 0.000 -13.425 1.00 55.24 C ATOM 1080 CG PRO A 112 5.486 -0.531 -12.088 1.00 72.20 C ATOM 1081 CD PRO A 112 4.318 -0.260 -11.145 1.00 42.04 C ATOM 0 HA PRO A 112 2.903 0.479 -13.870 1.00 44.54 H new ATOM 0 HB2 PRO A 112 5.454 -0.494 -14.267 1.00 55.24 H new ATOM 0 HB3 PRO A 112 5.157 1.068 -13.532 1.00 55.24 H new ATOM 0 HG2 PRO A 112 5.726 -1.593 -12.140 1.00 72.20 H new ATOM 0 HG3 PRO A 112 6.391 -0.014 -11.770 1.00 72.20 H new ATOM 0 HD2 PRO A 112 4.315 -0.959 -10.309 1.00 42.04 H new ATOM 0 HD3 PRO A 112 4.377 0.743 -10.722 1.00 42.04 H new ATOM 1089 N GLY A 113 2.398 -1.487 -15.218 1.00 55.43 N ATOM 1090 CA GLY A 113 1.996 -2.630 -16.027 1.00 35.14 C ATOM 1091 C GLY A 113 0.599 -3.140 -15.692 1.00 72.04 C ATOM 1092 O GLY A 113 0.159 -4.108 -16.310 1.00 52.13 O ATOM 0 H GLY A 113 2.069 -0.592 -15.580 1.00 55.43 H new ATOM 0 HA2 GLY A 113 2.032 -2.352 -17.080 1.00 35.14 H new ATOM 0 HA3 GLY A 113 2.714 -3.438 -15.886 1.00 35.14 H new ATOM 1096 N PHE A 114 -0.081 -2.582 -14.678 1.00 74.11 N ATOM 1097 CA PHE A 114 -1.449 -3.006 -14.364 1.00 43.44 C ATOM 1098 C PHE A 114 -2.356 -2.558 -15.527 1.00 14.20 C ATOM 1099 O PHE A 114 -3.381 -3.174 -15.810 1.00 62.44 O ATOM 1100 CB PHE A 114 -1.893 -2.380 -13.034 1.00 50.20 C ATOM 1101 CG PHE A 114 -3.327 -2.704 -12.665 1.00 11.11 C ATOM 1102 CD1 PHE A 114 -3.623 -3.876 -11.944 1.00 24.22 C ATOM 1103 CD2 PHE A 114 -4.372 -1.860 -13.084 1.00 54.04 C ATOM 1104 CE1 PHE A 114 -4.960 -4.210 -11.664 1.00 51.54 C ATOM 1105 CE2 PHE A 114 -5.707 -2.207 -12.824 1.00 60.53 C ATOM 1106 CZ PHE A 114 -6.001 -3.390 -12.127 1.00 53.14 C ATOM 0 H PHE A 114 0.288 -1.849 -14.073 1.00 74.11 H new ATOM 0 HA PHE A 114 -1.510 -4.088 -14.252 1.00 43.44 H new ATOM 0 HB2 PHE A 114 -1.234 -2.728 -12.239 1.00 50.20 H new ATOM 0 HB3 PHE A 114 -1.777 -1.298 -13.094 1.00 50.20 H new ATOM 0 HD1 PHE A 114 -2.824 -4.519 -11.606 1.00 24.22 H new ATOM 0 HD2 PHE A 114 -4.146 -0.943 -13.607 1.00 54.04 H new ATOM 0 HE1 PHE A 114 -5.186 -5.098 -11.092 1.00 51.54 H new ATOM 0 HE2 PHE A 114 -6.508 -1.565 -13.160 1.00 60.53 H new ATOM 0 HZ PHE A 114 -7.029 -3.669 -11.947 1.00 53.14 H new ATOM 1116 N GLU A 115 -1.986 -1.443 -16.153 1.00 41.12 N ATOM 1117 CA GLU A 115 -2.625 -0.793 -17.280 1.00 23.12 C ATOM 1118 C GLU A 115 -1.892 -1.251 -18.524 1.00 63.24 C ATOM 1119 O GLU A 115 -2.552 -1.448 -19.564 1.00 13.44 O ATOM 1120 CB GLU A 115 -2.427 0.723 -17.132 1.00 4.10 C ATOM 1121 CG GLU A 115 -3.218 1.363 -15.988 1.00 30.41 C ATOM 1122 CD GLU A 115 -2.626 2.716 -15.579 1.00 52.41 C ATOM 1123 OE1 GLU A 115 -2.110 3.486 -16.426 1.00 44.31 O ATOM 1124 OE2 GLU A 115 -2.653 3.054 -14.376 1.00 63.41 O ATOM 0 H GLU A 115 -1.157 -0.931 -15.852 1.00 41.12 H new ATOM 0 HA GLU A 115 -3.687 -1.031 -17.333 1.00 23.12 H new ATOM 0 HB2 GLU A 115 -1.367 0.924 -16.979 1.00 4.10 H new ATOM 0 HB3 GLU A 115 -2.712 1.206 -18.067 1.00 4.10 H new ATOM 0 HG2 GLU A 115 -4.256 1.497 -16.293 1.00 30.41 H new ATOM 0 HG3 GLU A 115 -3.222 0.693 -15.129 1.00 30.41 H new