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 88 SER OG : rot 30:sc= 0.196 USER MOD Set 1.2: A 92 THR OG1 : rot -170:sc= 0.671 USER MOD Set 1.3: A 98 THR OG1 : rot -83:sc= 0.674 USER MOD Set 2.1: A 66 THR OG1 : rot -173:sc= -0.041 USER MOD Set 2.2: A 68 GLN : amide:sc= -0.331 X(o=-0.37,f=-0.37) USER MOD Single : A 63 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.062) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 69 MET CE :methyl 169:sc= 0 (180deg=-0.0926) USER MOD Single : A 72 THR OG1 : rot 80:sc= 0.587 USER MOD Single : A 74 GLN : amide:sc= 0.833 K(o=0.83,f=-2.3!) USER MOD Single : A 75 ASN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 79 ASN : amide:sc= -0.0257 K(o=-0.026,f=-1.1) USER MOD Single : A 81 HIS : no HD1:sc= -2.42 K(o=-2.4,f=-8!) USER MOD Single : A 84 GLN : amide:sc= 0.323 K(o=0.32,f=-4.5!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= 1.19 K(o=1.2,f=-0.0009) USER MOD Single : A 94 SER OG : rot 180:sc= 0 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 11.288 1.780 -3.376 1.00 34.23 N ATOM 303 CA HIS A 63 11.795 1.029 -2.228 1.00 25.32 C ATOM 304 C HIS A 63 11.470 -0.452 -2.415 1.00 43.32 C ATOM 305 O HIS A 63 10.379 -0.764 -2.896 1.00 30.24 O ATOM 306 CB HIS A 63 11.188 1.536 -0.912 1.00 71.01 C ATOM 307 CG HIS A 63 11.653 2.925 -0.584 1.00 2.43 C ATOM 308 ND1 HIS A 63 12.963 3.339 -0.546 1.00 21.55 N ATOM 309 CD2 HIS A 63 10.858 4.017 -0.368 1.00 22.54 C ATOM 310 CE1 HIS A 63 12.958 4.659 -0.323 1.00 65.34 C ATOM 311 NE2 HIS A 63 11.696 5.132 -0.275 1.00 31.10 N ATOM 0 HA HIS A 63 12.874 1.171 -2.171 1.00 25.32 H new ATOM 0 HB2 HIS A 63 10.100 1.524 -0.985 1.00 71.01 H new ATOM 0 HB3 HIS A 63 11.461 0.860 -0.101 1.00 71.01 H new ATOM 0 HD2 HIS A 63 9.781 4.018 -0.285 1.00 22.54 H new ATOM 0 HE1 HIS A 63 13.844 5.263 -0.198 1.00 65.34 H new ATOM 0 HE2 HIS A 63 11.410 6.107 -0.188 1.00 31.10 H new ATOM 319 N PRO A 64 12.369 -1.372 -2.034 1.00 5.34 N ATOM 320 CA PRO A 64 12.115 -2.791 -2.178 1.00 4.03 C ATOM 321 C PRO A 64 11.139 -3.216 -1.078 1.00 32.24 C ATOM 322 O PRO A 64 11.427 -3.080 0.110 1.00 4.12 O ATOM 323 CB PRO A 64 13.497 -3.437 -2.029 1.00 71.43 C ATOM 324 CG PRO A 64 14.254 -2.493 -1.094 1.00 20.51 C ATOM 325 CD PRO A 64 13.683 -1.125 -1.460 1.00 65.41 C ATOM 0 HA PRO A 64 11.660 -3.081 -3.125 1.00 4.03 H new ATOM 0 HB2 PRO A 64 13.424 -4.440 -1.609 1.00 71.43 H new ATOM 0 HB3 PRO A 64 13.999 -3.530 -2.992 1.00 71.43 H new ATOM 0 HG2 PRO A 64 14.080 -2.737 -0.046 1.00 20.51 H new ATOM 0 HG3 PRO A 64 15.331 -2.539 -1.258 1.00 20.51 H new ATOM 0 HD2 PRO A 64 13.609 -0.486 -0.580 1.00 65.41 H new ATOM 0 HD3 PRO A 64 14.329 -0.612 -2.173 1.00 65.41 H new ATOM 333 N VAL A 65 10.030 -3.851 -1.441 1.00 31.21 N ATOM 334 CA VAL A 65 9.006 -4.312 -0.497 1.00 0.34 C ATOM 335 C VAL A 65 8.988 -5.833 -0.458 1.00 72.33 C ATOM 336 O VAL A 65 9.698 -6.488 -1.228 1.00 23.00 O ATOM 337 CB VAL A 65 7.649 -3.656 -0.826 1.00 42.24 C ATOM 338 CG1 VAL A 65 7.775 -2.129 -0.735 1.00 70.53 C ATOM 339 CG2 VAL A 65 7.086 -4.030 -2.206 1.00 42.13 C ATOM 0 H VAL A 65 9.809 -4.066 -2.413 1.00 31.21 H new ATOM 0 HA VAL A 65 9.242 -3.994 0.518 1.00 0.34 H new ATOM 0 HB VAL A 65 6.946 -4.041 -0.087 1.00 42.24 H new ATOM 0 HG11 VAL A 65 6.814 -1.670 -0.968 1.00 70.53 H new ATOM 0 HG12 VAL A 65 8.076 -1.848 0.274 1.00 70.53 H new ATOM 0 HG13 VAL A 65 8.525 -1.783 -1.447 1.00 70.53 H new ATOM 0 HG21 VAL A 65 6.131 -3.527 -2.358 1.00 42.13 H new ATOM 0 HG22 VAL A 65 7.787 -3.720 -2.981 1.00 42.13 H new ATOM 0 HG23 VAL A 65 6.940 -5.109 -2.259 1.00 42.13 H new ATOM 349 N THR A 66 8.261 -6.403 0.489 1.00 2.51 N ATOM 350 CA THR A 66 8.095 -7.833 0.685 1.00 53.35 C ATOM 351 C THR A 66 6.589 -8.117 0.688 1.00 52.33 C ATOM 352 O THR A 66 5.800 -7.217 0.995 1.00 13.02 O ATOM 353 CB THR A 66 8.826 -8.272 1.971 1.00 44.33 C ATOM 354 OG1 THR A 66 8.704 -7.295 2.991 1.00 54.24 O ATOM 355 CG2 THR A 66 10.322 -8.471 1.739 1.00 23.42 C ATOM 0 H THR A 66 7.745 -5.853 1.176 1.00 2.51 H new ATOM 0 HA THR A 66 8.546 -8.420 -0.115 1.00 53.35 H new ATOM 0 HB THR A 66 8.358 -9.211 2.267 1.00 44.33 H new ATOM 0 HG1 THR A 66 9.266 -7.546 3.754 1.00 54.24 H new ATOM 0 HG21 THR A 66 10.797 -8.780 2.670 1.00 23.42 H new ATOM 0 HG22 THR A 66 10.474 -9.241 0.982 1.00 23.42 H new ATOM 0 HG23 THR A 66 10.765 -7.535 1.399 1.00 23.42 H new ATOM 363 N THR A 67 6.173 -9.350 0.387 1.00 53.52 N ATOM 364 CA THR A 67 4.771 -9.768 0.356 1.00 32.24 C ATOM 365 C THR A 67 4.108 -9.445 1.700 1.00 54.13 C ATOM 366 O THR A 67 2.980 -8.959 1.755 1.00 12.40 O ATOM 367 CB THR A 67 4.709 -11.277 0.057 1.00 52.31 C ATOM 368 OG1 THR A 67 5.593 -11.602 -0.998 1.00 12.44 O ATOM 369 CG2 THR A 67 3.299 -11.718 -0.332 1.00 50.34 C ATOM 0 H THR A 67 6.819 -10.103 0.152 1.00 53.52 H new ATOM 0 HA THR A 67 4.232 -9.231 -0.425 1.00 32.24 H new ATOM 0 HB THR A 67 5.000 -11.799 0.969 1.00 52.31 H new ATOM 0 HG1 THR A 67 5.547 -12.564 -1.179 1.00 12.44 H new ATOM 0 HG21 THR A 67 3.296 -12.789 -0.535 1.00 50.34 H new ATOM 0 HG22 THR A 67 2.612 -11.502 0.486 1.00 50.34 H new ATOM 0 HG23 THR A 67 2.982 -11.178 -1.224 1.00 50.34 H new ATOM 377 N GLN A 68 4.849 -9.644 2.790 1.00 21.03 N ATOM 378 CA GLN A 68 4.405 -9.386 4.151 1.00 64.51 C ATOM 379 C GLN A 68 3.977 -7.923 4.362 1.00 24.42 C ATOM 380 O GLN A 68 3.081 -7.662 5.158 1.00 22.51 O ATOM 381 CB GLN A 68 5.524 -9.817 5.111 1.00 25.30 C ATOM 382 CG GLN A 68 6.773 -8.912 5.019 1.00 4.13 C ATOM 383 CD GLN A 68 8.138 -9.601 5.091 1.00 72.15 C ATOM 384 OE1 GLN A 68 9.104 -9.044 5.593 1.00 44.01 O ATOM 385 NE2 GLN A 68 8.332 -10.753 4.477 1.00 32.15 N ATOM 0 H GLN A 68 5.804 -10.000 2.744 1.00 21.03 H new ATOM 0 HA GLN A 68 3.508 -9.971 4.357 1.00 64.51 H new ATOM 0 HB2 GLN A 68 5.145 -9.803 6.133 1.00 25.30 H new ATOM 0 HB3 GLN A 68 5.809 -10.846 4.891 1.00 25.30 H new ATOM 0 HG2 GLN A 68 6.722 -8.359 4.081 1.00 4.13 H new ATOM 0 HG3 GLN A 68 6.721 -8.179 5.824 1.00 4.13 H new ATOM 0 HE21 GLN A 68 7.546 -11.241 4.049 1.00 32.15 H new ATOM 0 HE22 GLN A 68 9.268 -11.155 4.431 1.00 32.15 H new ATOM 394 N MET A 69 4.601 -6.946 3.685 1.00 3.11 N ATOM 395 CA MET A 69 4.201 -5.560 3.854 1.00 11.14 C ATOM 396 C MET A 69 2.801 -5.373 3.248 1.00 63.14 C ATOM 397 O MET A 69 1.948 -4.680 3.810 1.00 60.23 O ATOM 398 CB MET A 69 5.240 -4.658 3.179 1.00 12.13 C ATOM 399 CG MET A 69 6.601 -4.681 3.878 1.00 42.50 C ATOM 400 SD MET A 69 7.926 -3.896 2.923 1.00 31.13 S ATOM 401 CE MET A 69 7.495 -2.146 3.114 1.00 14.12 C ATOM 0 H MET A 69 5.369 -7.096 3.030 1.00 3.11 H new ATOM 0 HA MET A 69 4.154 -5.289 4.909 1.00 11.14 H new ATOM 0 HB2 MET A 69 5.365 -4.971 2.143 1.00 12.13 H new ATOM 0 HB3 MET A 69 4.866 -3.634 3.160 1.00 12.13 H new ATOM 0 HG2 MET A 69 6.513 -4.178 4.841 1.00 42.50 H new ATOM 0 HG3 MET A 69 6.877 -5.716 4.082 1.00 42.50 H new ATOM 0 HE1 MET A 69 8.316 -1.527 2.752 1.00 14.12 H new ATOM 0 HE2 MET A 69 6.595 -1.928 2.538 1.00 14.12 H new ATOM 0 HE3 MET A 69 7.314 -1.929 4.167 1.00 14.12 H new ATOM 411 N VAL A 70 2.562 -6.020 2.101 1.00 13.42 N ATOM 412 CA VAL A 70 1.306 -5.970 1.362 1.00 61.02 C ATOM 413 C VAL A 70 0.167 -6.478 2.231 1.00 24.33 C ATOM 414 O VAL A 70 -0.825 -5.772 2.415 1.00 1.20 O ATOM 415 CB VAL A 70 1.389 -6.752 0.027 1.00 21.40 C ATOM 416 CG1 VAL A 70 0.161 -6.486 -0.845 1.00 14.42 C ATOM 417 CG2 VAL A 70 2.670 -6.462 -0.766 1.00 22.42 C ATOM 0 H VAL A 70 3.263 -6.610 1.652 1.00 13.42 H new ATOM 0 HA VAL A 70 1.109 -4.930 1.104 1.00 61.02 H new ATOM 0 HB VAL A 70 1.415 -7.807 0.301 1.00 21.40 H new ATOM 0 HG11 VAL A 70 0.247 -7.048 -1.775 1.00 14.42 H new ATOM 0 HG12 VAL A 70 -0.738 -6.799 -0.313 1.00 14.42 H new ATOM 0 HG13 VAL A 70 0.097 -5.421 -1.069 1.00 14.42 H new ATOM 0 HG21 VAL A 70 2.665 -7.041 -1.689 1.00 22.42 H new ATOM 0 HG22 VAL A 70 2.718 -5.399 -1.004 1.00 22.42 H new ATOM 0 HG23 VAL A 70 3.538 -6.739 -0.168 1.00 22.42 H new ATOM 427 N GLU A 71 0.310 -7.684 2.788 1.00 55.53 N ATOM 428 CA GLU A 71 -0.737 -8.250 3.619 1.00 65.03 C ATOM 429 C GLU A 71 -0.971 -7.393 4.853 1.00 12.41 C ATOM 430 O GLU A 71 -2.131 -7.179 5.173 1.00 12.45 O ATOM 431 CB GLU A 71 -0.524 -9.727 3.960 1.00 4.51 C ATOM 432 CG GLU A 71 0.887 -10.044 4.411 1.00 2.34 C ATOM 433 CD GLU A 71 0.942 -11.328 5.227 1.00 41.31 C ATOM 434 OE1 GLU A 71 1.097 -12.408 4.620 1.00 64.30 O ATOM 435 OE2 GLU A 71 0.816 -11.257 6.471 1.00 51.20 O ATOM 0 H GLU A 71 1.133 -8.275 2.676 1.00 55.53 H new ATOM 0 HA GLU A 71 -1.649 -8.235 3.023 1.00 65.03 H new ATOM 0 HB2 GLU A 71 -1.222 -10.015 4.746 1.00 4.51 H new ATOM 0 HB3 GLU A 71 -0.762 -10.332 3.085 1.00 4.51 H new ATOM 0 HG2 GLU A 71 1.535 -10.139 3.540 1.00 2.34 H new ATOM 0 HG3 GLU A 71 1.273 -9.217 5.007 1.00 2.34 H new ATOM 442 N THR A 72 0.058 -6.874 5.531 1.00 31.42 N ATOM 443 CA THR A 72 -0.153 -6.027 6.712 1.00 22.32 C ATOM 444 C THR A 72 -1.087 -4.864 6.332 1.00 41.24 C ATOM 445 O THR A 72 -2.190 -4.784 6.882 1.00 62.23 O ATOM 446 CB THR A 72 1.190 -5.584 7.308 1.00 51.13 C ATOM 447 OG1 THR A 72 1.927 -6.728 7.704 1.00 32.35 O ATOM 448 CG2 THR A 72 1.030 -4.707 8.556 1.00 43.44 C ATOM 0 H THR A 72 1.037 -7.023 5.286 1.00 31.42 H new ATOM 0 HA THR A 72 -0.647 -6.587 7.506 1.00 22.32 H new ATOM 0 HB THR A 72 1.695 -5.008 6.533 1.00 51.13 H new ATOM 0 HG1 THR A 72 2.359 -7.126 6.920 1.00 32.35 H new ATOM 0 HG21 THR A 72 2.014 -4.426 8.932 1.00 43.44 H new ATOM 0 HG22 THR A 72 0.469 -3.808 8.300 1.00 43.44 H new ATOM 0 HG23 THR A 72 0.494 -5.263 9.325 1.00 43.44 H new ATOM 456 N VAL A 73 -0.710 -4.011 5.365 1.00 53.55 N ATOM 457 CA VAL A 73 -1.592 -2.912 4.955 1.00 41.41 C ATOM 458 C VAL A 73 -2.977 -3.440 4.590 1.00 4.31 C ATOM 459 O VAL A 73 -3.963 -2.876 5.055 1.00 63.22 O ATOM 460 CB VAL A 73 -1.022 -2.179 3.729 1.00 35.50 C ATOM 461 CG1 VAL A 73 -1.966 -1.127 3.126 1.00 3.42 C ATOM 462 CG2 VAL A 73 0.302 -1.498 4.033 1.00 4.23 C ATOM 0 H VAL A 73 0.178 -4.060 4.865 1.00 53.55 H new ATOM 0 HA VAL A 73 -1.664 -2.224 5.797 1.00 41.41 H new ATOM 0 HB VAL A 73 -0.884 -2.974 2.996 1.00 35.50 H new ATOM 0 HG11 VAL A 73 -1.487 -0.658 2.267 1.00 3.42 H new ATOM 0 HG12 VAL A 73 -2.891 -1.608 2.808 1.00 3.42 H new ATOM 0 HG13 VAL A 73 -2.191 -0.368 3.875 1.00 3.42 H new ATOM 0 HG21 VAL A 73 0.666 -0.994 3.138 1.00 4.23 H new ATOM 0 HG22 VAL A 73 0.161 -0.767 4.829 1.00 4.23 H new ATOM 0 HG23 VAL A 73 1.030 -2.244 4.350 1.00 4.23 H new ATOM 472 N GLN A 74 -3.066 -4.503 3.789 1.00 21.04 N ATOM 473 CA GLN A 74 -4.341 -5.076 3.358 1.00 72.32 C ATOM 474 C GLN A 74 -5.238 -5.493 4.524 1.00 23.31 C ATOM 475 O GLN A 74 -6.443 -5.242 4.471 1.00 3.42 O ATOM 476 CB GLN A 74 -4.095 -6.267 2.423 1.00 54.01 C ATOM 477 CG GLN A 74 -5.372 -6.898 1.850 1.00 44.24 C ATOM 478 CD GLN A 74 -6.075 -6.085 0.758 1.00 65.23 C ATOM 479 OE1 GLN A 74 -6.117 -6.534 -0.380 1.00 61.13 O ATOM 480 NE2 GLN A 74 -6.669 -4.934 1.032 1.00 72.04 N ATOM 0 H GLN A 74 -2.251 -4.993 3.419 1.00 21.04 H new ATOM 0 HA GLN A 74 -4.874 -4.290 2.823 1.00 72.32 H new ATOM 0 HB2 GLN A 74 -3.464 -5.940 1.597 1.00 54.01 H new ATOM 0 HB3 GLN A 74 -3.539 -7.031 2.966 1.00 54.01 H new ATOM 0 HG2 GLN A 74 -5.122 -7.879 1.445 1.00 44.24 H new ATOM 0 HG3 GLN A 74 -6.075 -7.061 2.667 1.00 44.24 H new ATOM 0 HE21 GLN A 74 -6.637 -4.556 1.979 1.00 72.04 H new ATOM 0 HE22 GLN A 74 -7.159 -4.425 0.296 1.00 72.04 H new ATOM 489 N ASN A 75 -4.682 -6.143 5.549 1.00 34.43 N ATOM 490 CA ASN A 75 -5.426 -6.583 6.726 1.00 74.52 C ATOM 491 C ASN A 75 -6.050 -5.366 7.381 1.00 14.52 C ATOM 492 O ASN A 75 -7.225 -5.372 7.757 1.00 33.44 O ATOM 493 CB ASN A 75 -4.510 -7.193 7.799 1.00 53.40 C ATOM 494 CG ASN A 75 -4.065 -8.622 7.578 1.00 22.41 C ATOM 495 OD1 ASN A 75 -4.865 -9.548 7.672 1.00 15.02 O ATOM 496 ND2 ASN A 75 -2.787 -8.834 7.340 1.00 12.51 N ATOM 0 H ASN A 75 -3.691 -6.380 5.583 1.00 34.43 H new ATOM 0 HA ASN A 75 -6.152 -7.322 6.387 1.00 74.52 H new ATOM 0 HB2 ASN A 75 -3.621 -6.568 7.883 1.00 53.40 H new ATOM 0 HB3 ASN A 75 -5.027 -7.142 8.757 1.00 53.40 H new ATOM 0 HD21 ASN A 75 -2.440 -9.787 7.229 1.00 12.51 H new ATOM 0 HD22 ASN A 75 -2.144 -8.045 7.267 1.00 12.51 H new ATOM 503 N LEU A 76 -5.244 -4.312 7.524 1.00 74.31 N ATOM 504 CA LEU A 76 -5.645 -3.076 8.153 1.00 34.32 C ATOM 505 C LEU A 76 -6.625 -2.283 7.281 1.00 14.22 C ATOM 506 O LEU A 76 -7.573 -1.704 7.831 1.00 22.41 O ATOM 507 CB LEU A 76 -4.367 -2.302 8.544 1.00 14.15 C ATOM 508 CG LEU A 76 -3.367 -3.114 9.405 1.00 32.45 C ATOM 509 CD1 LEU A 76 -1.982 -2.466 9.437 1.00 14.15 C ATOM 510 CD2 LEU A 76 -3.879 -3.353 10.820 1.00 60.02 C ATOM 0 H LEU A 76 -4.278 -4.305 7.196 1.00 74.31 H new ATOM 0 HA LEU A 76 -6.210 -3.273 9.064 1.00 34.32 H new ATOM 0 HB2 LEU A 76 -3.863 -1.974 7.635 1.00 14.15 H new ATOM 0 HB3 LEU A 76 -4.654 -1.404 9.091 1.00 14.15 H new ATOM 0 HG LEU A 76 -3.274 -4.086 8.921 1.00 32.45 H new ATOM 0 HD11 LEU A 76 -1.313 -3.068 10.052 1.00 14.15 H new ATOM 0 HD12 LEU A 76 -1.586 -2.404 8.423 1.00 14.15 H new ATOM 0 HD13 LEU A 76 -2.059 -1.464 9.859 1.00 14.15 H new ATOM 0 HD21 LEU A 76 -3.141 -3.926 11.382 1.00 60.02 H new ATOM 0 HD22 LEU A 76 -4.047 -2.395 11.313 1.00 60.02 H new ATOM 0 HD23 LEU A 76 -4.816 -3.909 10.779 1.00 60.02 H new ATOM 522 N ALA A 77 -6.445 -2.291 5.956 1.00 1.23 N ATOM 523 CA ALA A 77 -7.231 -1.586 4.948 1.00 53.25 C ATOM 524 C ALA A 77 -7.940 -2.554 3.989 1.00 72.11 C ATOM 525 O ALA A 77 -7.482 -2.749 2.852 1.00 64.22 O ATOM 526 CB ALA A 77 -6.359 -0.596 4.168 1.00 22.42 C ATOM 0 H ALA A 77 -5.690 -2.831 5.533 1.00 1.23 H new ATOM 0 HA ALA A 77 -8.003 -1.028 5.477 1.00 53.25 H new ATOM 0 HB1 ALA A 77 -6.968 -0.083 3.423 1.00 22.42 H new ATOM 0 HB2 ALA A 77 -5.935 0.136 4.856 1.00 22.42 H new ATOM 0 HB3 ALA A 77 -5.553 -1.135 3.670 1.00 22.42 H new ATOM 532 N PRO A 78 -9.079 -3.124 4.372 1.00 70.12 N ATOM 533 CA PRO A 78 -9.870 -4.048 3.550 1.00 31.51 C ATOM 534 C PRO A 78 -10.612 -3.327 2.410 1.00 3.33 C ATOM 535 O PRO A 78 -11.394 -3.918 1.660 1.00 22.40 O ATOM 536 CB PRO A 78 -10.850 -4.687 4.515 1.00 32.43 C ATOM 537 CG PRO A 78 -11.070 -3.603 5.571 1.00 41.25 C ATOM 538 CD PRO A 78 -9.702 -2.948 5.677 1.00 21.11 C ATOM 0 HA PRO A 78 -9.232 -4.781 3.056 1.00 31.51 H new ATOM 0 HB2 PRO A 78 -11.782 -4.959 4.019 1.00 32.43 H new ATOM 0 HB3 PRO A 78 -10.444 -5.599 4.954 1.00 32.43 H new ATOM 0 HG2 PRO A 78 -11.836 -2.891 5.265 1.00 41.25 H new ATOM 0 HG3 PRO A 78 -11.390 -4.026 6.523 1.00 41.25 H new ATOM 0 HD2 PRO A 78 -9.792 -1.891 5.929 1.00 21.11 H new ATOM 0 HD3 PRO A 78 -9.105 -3.413 6.462 1.00 21.11 H new ATOM 546 N ASN A 79 -10.485 -2.007 2.345 1.00 40.42 N ATOM 547 CA ASN A 79 -11.093 -1.138 1.349 1.00 21.30 C ATOM 548 C ASN A 79 -10.159 -0.963 0.143 1.00 73.52 C ATOM 549 O ASN A 79 -10.614 -0.576 -0.931 1.00 63.24 O ATOM 550 CB ASN A 79 -11.391 0.199 2.039 1.00 25.23 C ATOM 551 CG ASN A 79 -11.667 1.322 1.057 1.00 71.20 C ATOM 552 OD1 ASN A 79 -10.944 2.312 1.058 1.00 74.01 O ATOM 553 ND2 ASN A 79 -12.680 1.196 0.223 1.00 62.32 N ATOM 0 H ASN A 79 -9.925 -1.488 3.022 1.00 40.42 H new ATOM 0 HA ASN A 79 -12.016 -1.569 0.962 1.00 21.30 H new ATOM 0 HB2 ASN A 79 -12.252 0.079 2.697 1.00 25.23 H new ATOM 0 HB3 ASN A 79 -10.545 0.474 2.669 1.00 25.23 H new ATOM 0 HD21 ASN A 79 -12.882 1.936 -0.449 1.00 62.32 H new ATOM 0 HD22 ASN A 79 -13.261 0.358 0.250 1.00 62.32 H new ATOM 560 N LEU A 80 -8.864 -1.235 0.304 1.00 21.13 N ATOM 561 CA LEU A 80 -7.889 -1.080 -0.769 1.00 21.02 C ATOM 562 C LEU A 80 -7.692 -2.362 -1.551 1.00 14.01 C ATOM 563 O LEU A 80 -7.955 -3.449 -1.041 1.00 53.45 O ATOM 564 CB LEU A 80 -6.538 -0.669 -0.172 1.00 1.04 C ATOM 565 CG LEU A 80 -6.528 0.754 0.412 1.00 52.04 C ATOM 566 CD1 LEU A 80 -5.147 1.019 1.000 1.00 22.14 C ATOM 567 CD2 LEU A 80 -6.855 1.842 -0.625 1.00 73.22 C ATOM 0 H LEU A 80 -8.464 -1.568 1.181 1.00 21.13 H new ATOM 0 HA LEU A 80 -8.271 -0.317 -1.448 1.00 21.02 H new ATOM 0 HB2 LEU A 80 -6.267 -1.376 0.612 1.00 1.04 H new ATOM 0 HB3 LEU A 80 -5.772 -0.741 -0.944 1.00 1.04 H new ATOM 0 HG LEU A 80 -7.309 0.804 1.171 1.00 52.04 H new ATOM 0 HD11 LEU A 80 -5.117 2.024 1.420 1.00 22.14 H new ATOM 0 HD12 LEU A 80 -4.940 0.291 1.785 1.00 22.14 H new ATOM 0 HD13 LEU A 80 -4.395 0.931 0.216 1.00 22.14 H new ATOM 0 HD21 LEU A 80 -6.831 2.821 -0.146 1.00 73.22 H new ATOM 0 HD22 LEU A 80 -6.118 1.813 -1.428 1.00 73.22 H new ATOM 0 HD23 LEU A 80 -7.848 1.665 -1.037 1.00 73.22 H new ATOM 579 N HIS A 81 -7.214 -2.223 -2.788 1.00 12.54 N ATOM 580 CA HIS A 81 -6.934 -3.356 -3.650 1.00 21.44 C ATOM 581 C HIS A 81 -5.542 -3.861 -3.255 1.00 52.33 C ATOM 582 O HIS A 81 -4.667 -3.025 -2.998 1.00 61.12 O ATOM 583 CB HIS A 81 -6.922 -2.916 -5.113 1.00 53.03 C ATOM 584 CG HIS A 81 -6.951 -4.076 -6.062 1.00 23.20 C ATOM 585 ND1 HIS A 81 -5.824 -4.605 -6.676 1.00 14.13 N ATOM 586 CD2 HIS A 81 -8.032 -4.855 -6.353 1.00 53.12 C ATOM 587 CE1 HIS A 81 -6.244 -5.685 -7.353 1.00 75.14 C ATOM 588 NE2 HIS A 81 -7.565 -5.872 -7.160 1.00 64.25 N ATOM 0 H HIS A 81 -7.012 -1.319 -3.214 1.00 12.54 H new ATOM 0 HA HIS A 81 -7.692 -4.131 -3.539 1.00 21.44 H new ATOM 0 HB2 HIS A 81 -7.782 -2.274 -5.303 1.00 53.03 H new ATOM 0 HB3 HIS A 81 -6.030 -2.318 -5.302 1.00 53.03 H new ATOM 0 HD2 HIS A 81 -9.048 -4.706 -6.019 1.00 53.12 H new ATOM 0 HE1 HIS A 81 -5.614 -6.314 -7.965 1.00 75.14 H new ATOM 0 HE2 HIS A 81 -8.123 -6.634 -7.544 1.00 64.25 H new ATOM 596 N PRO A 82 -5.282 -5.175 -3.249 1.00 43.33 N ATOM 597 CA PRO A 82 -3.985 -5.720 -2.871 1.00 63.32 C ATOM 598 C PRO A 82 -2.866 -5.272 -3.808 1.00 30.14 C ATOM 599 O PRO A 82 -1.718 -5.129 -3.388 1.00 64.50 O ATOM 600 CB PRO A 82 -4.145 -7.244 -2.876 1.00 43.34 C ATOM 601 CG PRO A 82 -5.392 -7.489 -3.725 1.00 1.30 C ATOM 602 CD PRO A 82 -6.223 -6.230 -3.553 1.00 44.42 C ATOM 0 HA PRO A 82 -3.691 -5.353 -1.888 1.00 63.32 H new ATOM 0 HB2 PRO A 82 -3.270 -7.735 -3.303 1.00 43.34 H new ATOM 0 HB3 PRO A 82 -4.268 -7.635 -1.866 1.00 43.34 H new ATOM 0 HG2 PRO A 82 -5.134 -7.654 -4.771 1.00 1.30 H new ATOM 0 HG3 PRO A 82 -5.935 -8.372 -3.387 1.00 1.30 H new ATOM 0 HD2 PRO A 82 -6.783 -6.005 -4.460 1.00 44.42 H new ATOM 0 HD3 PRO A 82 -6.951 -6.348 -2.750 1.00 44.42 H new ATOM 610 N GLU A 83 -3.196 -5.005 -5.068 1.00 63.03 N ATOM 611 CA GLU A 83 -2.212 -4.604 -6.051 1.00 15.43 C ATOM 612 C GLU A 83 -1.746 -3.164 -5.822 1.00 1.33 C ATOM 613 O GLU A 83 -0.553 -2.869 -5.920 1.00 11.52 O ATOM 614 CB GLU A 83 -2.882 -4.791 -7.414 1.00 33.11 C ATOM 615 CG GLU A 83 -1.968 -5.098 -8.586 1.00 15.31 C ATOM 616 CD GLU A 83 -1.630 -6.584 -8.670 1.00 21.41 C ATOM 617 OE1 GLU A 83 -0.720 -7.033 -7.940 1.00 21.43 O ATOM 618 OE2 GLU A 83 -2.260 -7.315 -9.465 1.00 23.14 O ATOM 0 H GLU A 83 -4.148 -5.062 -5.428 1.00 63.03 H new ATOM 0 HA GLU A 83 -1.307 -5.207 -5.982 1.00 15.43 H new ATOM 0 HB2 GLU A 83 -3.608 -5.599 -7.328 1.00 33.11 H new ATOM 0 HB3 GLU A 83 -3.440 -3.884 -7.646 1.00 33.11 H new ATOM 0 HG2 GLU A 83 -2.447 -4.782 -9.513 1.00 15.31 H new ATOM 0 HG3 GLU A 83 -1.048 -4.521 -8.490 1.00 15.31 H new ATOM 625 N GLN A 84 -2.673 -2.251 -5.499 1.00 1.05 N ATOM 626 CA GLN A 84 -2.320 -0.852 -5.253 1.00 24.44 C ATOM 627 C GLN A 84 -1.357 -0.740 -4.069 1.00 25.54 C ATOM 628 O GLN A 84 -0.424 0.067 -4.097 1.00 73.32 O ATOM 629 CB GLN A 84 -3.565 -0.045 -4.882 1.00 55.24 C ATOM 630 CG GLN A 84 -4.611 0.127 -5.976 1.00 54.20 C ATOM 631 CD GLN A 84 -5.835 0.827 -5.389 1.00 40.30 C ATOM 632 OE1 GLN A 84 -6.792 0.216 -4.921 1.00 73.53 O ATOM 633 NE2 GLN A 84 -5.808 2.141 -5.314 1.00 72.23 N ATOM 0 H GLN A 84 -3.667 -2.458 -5.403 1.00 1.05 H new ATOM 0 HA GLN A 84 -1.862 -0.470 -6.165 1.00 24.44 H new ATOM 0 HB2 GLN A 84 -4.041 -0.525 -4.027 1.00 55.24 H new ATOM 0 HB3 GLN A 84 -3.246 0.945 -4.556 1.00 55.24 H new ATOM 0 HG2 GLN A 84 -4.202 0.712 -6.799 1.00 54.20 H new ATOM 0 HG3 GLN A 84 -4.892 -0.844 -6.384 1.00 54.20 H new ATOM 0 HE21 GLN A 84 -5.018 2.658 -5.700 1.00 72.23 H new ATOM 0 HE22 GLN A 84 -6.577 2.642 -4.870 1.00 72.23 H new ATOM 642 N ILE A 85 -1.572 -1.571 -3.041 1.00 63.11 N ATOM 643 CA ILE A 85 -0.786 -1.589 -1.821 1.00 71.44 C ATOM 644 C ILE A 85 0.683 -1.728 -2.170 1.00 14.13 C ATOM 645 O ILE A 85 1.451 -0.846 -1.807 1.00 63.02 O ATOM 646 CB ILE A 85 -1.292 -2.688 -0.877 1.00 51.25 C ATOM 647 CG1 ILE A 85 -2.700 -2.344 -0.357 1.00 24.41 C ATOM 648 CG2 ILE A 85 -0.325 -2.895 0.289 1.00 65.41 C ATOM 649 CD1 ILE A 85 -3.339 -3.537 0.337 1.00 63.42 C ATOM 0 H ILE A 85 -2.320 -2.264 -3.044 1.00 63.11 H new ATOM 0 HA ILE A 85 -0.901 -0.648 -1.282 1.00 71.44 H new ATOM 0 HB ILE A 85 -1.347 -3.620 -1.439 1.00 51.25 H new ATOM 0 HG12 ILE A 85 -2.639 -1.506 0.338 1.00 24.41 H new ATOM 0 HG13 ILE A 85 -3.329 -2.024 -1.188 1.00 24.41 H new ATOM 0 HG21 ILE A 85 -0.706 -3.679 0.943 1.00 65.41 H new ATOM 0 HG22 ILE A 85 0.652 -3.187 -0.096 1.00 65.41 H new ATOM 0 HG23 ILE A 85 -0.230 -1.967 0.852 1.00 65.41 H new ATOM 0 HD11 ILE A 85 -4.332 -3.262 0.693 1.00 63.42 H new ATOM 0 HD12 ILE A 85 -3.422 -4.366 -0.366 1.00 63.42 H new ATOM 0 HD13 ILE A 85 -2.722 -3.840 1.183 1.00 63.42 H new ATOM 661 N ARG A 86 1.083 -2.790 -2.877 1.00 74.44 N ATOM 662 CA ARG A 86 2.478 -2.993 -3.261 1.00 41.43 C ATOM 663 C ARG A 86 3.098 -1.709 -3.831 1.00 15.23 C ATOM 664 O ARG A 86 4.187 -1.325 -3.410 1.00 4.32 O ATOM 665 CB ARG A 86 2.560 -4.221 -4.187 1.00 61.11 C ATOM 666 CG ARG A 86 3.872 -4.334 -4.980 1.00 51.12 C ATOM 667 CD ARG A 86 3.718 -3.669 -6.356 1.00 13.33 C ATOM 668 NE ARG A 86 4.959 -3.017 -6.804 1.00 2.35 N ATOM 669 CZ ARG A 86 5.848 -3.572 -7.646 1.00 30.02 C ATOM 670 NH1 ARG A 86 5.702 -4.829 -8.049 1.00 24.31 N ATOM 671 NH2 ARG A 86 6.881 -2.880 -8.100 1.00 50.12 N ATOM 0 H ARG A 86 0.452 -3.526 -3.196 1.00 74.44 H new ATOM 0 HA ARG A 86 3.091 -3.212 -2.387 1.00 41.43 H new ATOM 0 HB2 ARG A 86 2.434 -5.122 -3.587 1.00 61.11 H new ATOM 0 HB3 ARG A 86 1.727 -4.187 -4.889 1.00 61.11 H new ATOM 0 HG2 ARG A 86 4.682 -3.859 -4.427 1.00 51.12 H new ATOM 0 HG3 ARG A 86 4.142 -5.383 -5.103 1.00 51.12 H new ATOM 0 HD2 ARG A 86 3.420 -4.419 -7.088 1.00 13.33 H new ATOM 0 HD3 ARG A 86 2.918 -2.930 -6.312 1.00 13.33 H new ATOM 0 HE ARG A 86 5.158 -2.081 -6.452 1.00 2.35 H new ATOM 0 HH11 ARG A 86 4.910 -5.382 -7.720 1.00 24.31 H new ATOM 0 HH12 ARG A 86 6.381 -5.242 -8.688 1.00 24.31 H new ATOM 0 HH21 ARG A 86 7.012 -1.910 -7.812 1.00 50.12 H new ATOM 0 HH22 ARG A 86 7.546 -3.316 -8.738 1.00 50.12 H new ATOM 685 N TYR A 87 2.430 -1.020 -4.758 1.00 72.12 N ATOM 686 CA TYR A 87 2.980 0.204 -5.332 1.00 4.13 C ATOM 687 C TYR A 87 3.116 1.299 -4.275 1.00 41.51 C ATOM 688 O TYR A 87 4.120 2.017 -4.237 1.00 35.34 O ATOM 689 CB TYR A 87 2.095 0.678 -6.487 1.00 32.31 C ATOM 690 CG TYR A 87 2.705 1.745 -7.383 1.00 22.23 C ATOM 691 CD1 TYR A 87 4.034 1.645 -7.849 1.00 14.22 C ATOM 692 CD2 TYR A 87 1.901 2.811 -7.822 1.00 55.00 C ATOM 693 CE1 TYR A 87 4.544 2.598 -8.749 1.00 73.33 C ATOM 694 CE2 TYR A 87 2.402 3.768 -8.720 1.00 4.02 C ATOM 695 CZ TYR A 87 3.723 3.654 -9.202 1.00 15.34 C ATOM 696 OH TYR A 87 4.192 4.557 -10.100 1.00 75.23 O ATOM 0 H TYR A 87 1.516 -1.287 -5.123 1.00 72.12 H new ATOM 0 HA TYR A 87 3.978 -0.012 -5.713 1.00 4.13 H new ATOM 0 HB2 TYR A 87 1.837 -0.184 -7.102 1.00 32.31 H new ATOM 0 HB3 TYR A 87 1.164 1.064 -6.073 1.00 32.31 H new ATOM 0 HD1 TYR A 87 4.662 0.833 -7.513 1.00 14.22 H new ATOM 0 HD2 TYR A 87 0.885 2.895 -7.464 1.00 55.00 H new ATOM 0 HE1 TYR A 87 5.565 2.522 -9.094 1.00 73.33 H new ATOM 0 HE2 TYR A 87 1.778 4.589 -9.041 1.00 4.02 H new ATOM 0 HH TYR A 87 3.492 5.213 -10.300 1.00 75.23 H new ATOM 706 N SER A 88 2.105 1.450 -3.422 1.00 24.12 N ATOM 707 CA SER A 88 2.114 2.454 -2.365 1.00 3.21 C ATOM 708 C SER A 88 3.305 2.173 -1.458 1.00 15.31 C ATOM 709 O SER A 88 4.060 3.085 -1.136 1.00 45.30 O ATOM 710 CB SER A 88 0.792 2.456 -1.586 1.00 21.05 C ATOM 711 OG SER A 88 0.809 3.449 -0.570 1.00 14.23 O ATOM 0 H SER A 88 1.259 0.880 -3.445 1.00 24.12 H new ATOM 0 HA SER A 88 2.212 3.450 -2.797 1.00 3.21 H new ATOM 0 HB2 SER A 88 -0.038 2.641 -2.268 1.00 21.05 H new ATOM 0 HB3 SER A 88 0.625 1.475 -1.140 1.00 21.05 H new ATOM 0 HG SER A 88 1.380 4.195 -0.851 1.00 14.23 H new ATOM 717 N LEU A 89 3.508 0.919 -1.068 1.00 60.44 N ATOM 718 CA LEU A 89 4.602 0.508 -0.210 1.00 14.01 C ATOM 719 C LEU A 89 5.949 0.870 -0.829 1.00 4.44 C ATOM 720 O LEU A 89 6.849 1.299 -0.110 1.00 62.14 O ATOM 721 CB LEU A 89 4.544 -0.998 0.033 1.00 53.24 C ATOM 722 CG LEU A 89 3.331 -1.462 0.840 1.00 22.21 C ATOM 723 CD1 LEU A 89 3.256 -2.980 0.754 1.00 42.05 C ATOM 724 CD2 LEU A 89 3.432 -1.031 2.291 1.00 4.52 C ATOM 0 H LEU A 89 2.902 0.148 -1.348 1.00 60.44 H new ATOM 0 HA LEU A 89 4.500 1.035 0.739 1.00 14.01 H new ATOM 0 HB2 LEU A 89 4.542 -1.509 -0.930 1.00 53.24 H new ATOM 0 HB3 LEU A 89 5.451 -1.305 0.554 1.00 53.24 H new ATOM 0 HG LEU A 89 2.431 -1.007 0.427 1.00 22.21 H new ATOM 0 HD11 LEU A 89 2.397 -3.335 1.323 1.00 42.05 H new ATOM 0 HD12 LEU A 89 3.150 -3.281 -0.288 1.00 42.05 H new ATOM 0 HD13 LEU A 89 4.168 -3.413 1.165 1.00 42.05 H new ATOM 0 HD21 LEU A 89 2.554 -1.377 2.835 1.00 4.52 H new ATOM 0 HD22 LEU A 89 4.328 -1.462 2.737 1.00 4.52 H new ATOM 0 HD23 LEU A 89 3.487 0.056 2.345 1.00 4.52 H new ATOM 736 N GLU A 90 6.108 0.720 -2.144 1.00 41.22 N ATOM 737 CA GLU A 90 7.377 1.048 -2.792 1.00 12.12 C ATOM 738 C GLU A 90 7.631 2.556 -2.790 1.00 33.13 C ATOM 739 O GLU A 90 8.771 3.017 -2.685 1.00 13.03 O ATOM 740 CB GLU A 90 7.381 0.569 -4.243 1.00 11.42 C ATOM 741 CG GLU A 90 7.466 -0.956 -4.373 1.00 23.43 C ATOM 742 CD GLU A 90 8.129 -1.407 -5.669 1.00 74.45 C ATOM 743 OE1 GLU A 90 7.955 -0.735 -6.717 1.00 25.21 O ATOM 744 OE2 GLU A 90 8.740 -2.500 -5.684 1.00 14.34 O ATOM 0 H GLU A 90 5.383 0.378 -2.775 1.00 41.22 H new ATOM 0 HA GLU A 90 8.161 0.545 -2.226 1.00 12.12 H new ATOM 0 HB2 GLU A 90 6.475 0.920 -4.738 1.00 11.42 H new ATOM 0 HB3 GLU A 90 8.225 1.020 -4.766 1.00 11.42 H new ATOM 0 HG2 GLU A 90 8.025 -1.357 -3.527 1.00 23.43 H new ATOM 0 HG3 GLU A 90 6.462 -1.376 -4.320 1.00 23.43 H new ATOM 751 N ASN A 91 6.565 3.334 -2.929 1.00 12.42 N ATOM 752 CA ASN A 91 6.632 4.787 -2.956 1.00 30.13 C ATOM 753 C ASN A 91 6.933 5.333 -1.563 1.00 22.21 C ATOM 754 O ASN A 91 7.913 6.046 -1.360 1.00 54.15 O ATOM 755 CB ASN A 91 5.333 5.396 -3.513 1.00 42.31 C ATOM 756 CG ASN A 91 5.307 5.378 -5.033 1.00 73.30 C ATOM 757 OD1 ASN A 91 5.722 6.326 -5.683 1.00 11.14 O ATOM 758 ND2 ASN A 91 4.836 4.310 -5.655 1.00 24.13 N ATOM 0 H ASN A 91 5.618 2.968 -3.027 1.00 12.42 H new ATOM 0 HA ASN A 91 7.444 5.075 -3.624 1.00 30.13 H new ATOM 0 HB2 ASN A 91 4.477 4.841 -3.128 1.00 42.31 H new ATOM 0 HB3 ASN A 91 5.232 6.422 -3.160 1.00 42.31 H new ATOM 0 HD21 ASN A 91 4.820 4.279 -6.674 1.00 24.13 H new ATOM 0 HD22 ASN A 91 4.489 3.517 -5.115 1.00 24.13 H new ATOM 765 N THR A 92 6.096 4.971 -0.596 1.00 73.02 N ATOM 766 CA THR A 92 6.176 5.402 0.787 1.00 52.52 C ATOM 767 C THR A 92 7.388 4.831 1.532 1.00 65.32 C ATOM 768 O THR A 92 8.051 5.582 2.247 1.00 53.13 O ATOM 769 CB THR A 92 4.871 4.963 1.476 1.00 31.20 C ATOM 770 OG1 THR A 92 4.748 3.555 1.443 1.00 65.31 O ATOM 771 CG2 THR A 92 3.609 5.535 0.828 1.00 62.12 C ATOM 0 H THR A 92 5.311 4.342 -0.767 1.00 73.02 H new ATOM 0 HA THR A 92 6.303 6.484 0.809 1.00 52.52 H new ATOM 0 HB THR A 92 4.944 5.346 2.494 1.00 31.20 H new ATOM 0 HG1 THR A 92 3.848 3.298 1.735 1.00 65.31 H new ATOM 0 HG21 THR A 92 2.731 5.182 1.368 1.00 62.12 H new ATOM 0 HG22 THR A 92 3.643 6.624 0.864 1.00 62.12 H new ATOM 0 HG23 THR A 92 3.553 5.208 -0.210 1.00 62.12 H new ATOM 779 N GLY A 93 7.709 3.552 1.317 1.00 61.33 N ATOM 780 CA GLY A 93 8.812 2.824 1.946 1.00 74.30 C ATOM 781 C GLY A 93 8.453 2.237 3.311 1.00 43.04 C ATOM 782 O GLY A 93 9.245 1.452 3.839 1.00 40.44 O ATOM 0 H GLY A 93 7.180 2.969 0.668 1.00 61.33 H new ATOM 0 HA2 GLY A 93 9.129 2.018 1.284 1.00 74.30 H new ATOM 0 HA3 GLY A 93 9.663 3.496 2.060 1.00 74.30 H new ATOM 786 N SER A 94 7.250 2.515 3.830 1.00 3.54 N ATOM 787 CA SER A 94 6.793 2.028 5.122 1.00 20.25 C ATOM 788 C SER A 94 5.306 1.663 5.094 1.00 21.31 C ATOM 789 O SER A 94 4.478 2.398 4.541 1.00 14.14 O ATOM 790 CB SER A 94 7.054 3.107 6.189 1.00 43.40 C ATOM 791 OG SER A 94 8.375 3.607 6.101 1.00 32.02 O ATOM 0 H SER A 94 6.562 3.095 3.350 1.00 3.54 H new ATOM 0 HA SER A 94 7.347 1.121 5.365 1.00 20.25 H new ATOM 0 HB2 SER A 94 6.344 3.925 6.064 1.00 43.40 H new ATOM 0 HB3 SER A 94 6.886 2.688 7.181 1.00 43.40 H new ATOM 0 HG SER A 94 8.512 4.291 6.789 1.00 32.02 H new ATOM 797 N VAL A 95 4.973 0.504 5.662 1.00 23.42 N ATOM 798 CA VAL A 95 3.608 0.008 5.791 1.00 71.43 C ATOM 799 C VAL A 95 2.849 1.058 6.597 1.00 24.23 C ATOM 800 O VAL A 95 1.786 1.487 6.163 1.00 51.24 O ATOM 801 CB VAL A 95 3.598 -1.364 6.500 1.00 30.33 C ATOM 802 CG1 VAL A 95 2.259 -1.764 7.123 1.00 75.14 C ATOM 803 CG2 VAL A 95 4.079 -2.484 5.582 1.00 31.24 C ATOM 0 H VAL A 95 5.667 -0.132 6.055 1.00 23.42 H new ATOM 0 HA VAL A 95 3.140 -0.143 4.818 1.00 71.43 H new ATOM 0 HB VAL A 95 4.297 -1.229 7.325 1.00 30.33 H new ATOM 0 HG11 VAL A 95 2.355 -2.741 7.596 1.00 75.14 H new ATOM 0 HG12 VAL A 95 1.971 -1.026 7.871 1.00 75.14 H new ATOM 0 HG13 VAL A 95 1.496 -1.810 6.346 1.00 75.14 H new ATOM 0 HG21 VAL A 95 4.056 -3.431 6.121 1.00 31.24 H new ATOM 0 HG22 VAL A 95 3.427 -2.546 4.711 1.00 31.24 H new ATOM 0 HG23 VAL A 95 5.099 -2.276 5.257 1.00 31.24 H new ATOM 813 N GLU A 96 3.403 1.512 7.725 1.00 10.12 N ATOM 814 CA GLU A 96 2.792 2.514 8.582 1.00 2.14 C ATOM 815 C GLU A 96 2.406 3.764 7.786 1.00 55.03 C ATOM 816 O GLU A 96 1.307 4.273 7.975 1.00 43.11 O ATOM 817 CB GLU A 96 3.679 2.818 9.805 1.00 71.44 C ATOM 818 CG GLU A 96 4.837 3.800 9.548 1.00 63.21 C ATOM 819 CD GLU A 96 5.585 4.237 10.809 1.00 23.32 C ATOM 820 OE1 GLU A 96 5.030 4.203 11.931 1.00 55.42 O ATOM 821 OE2 GLU A 96 6.695 4.798 10.661 1.00 33.22 O ATOM 0 H GLU A 96 4.305 1.183 8.068 1.00 10.12 H new ATOM 0 HA GLU A 96 1.861 2.108 8.977 1.00 2.14 H new ATOM 0 HB2 GLU A 96 3.050 3.223 10.598 1.00 71.44 H new ATOM 0 HB3 GLU A 96 4.094 1.880 10.174 1.00 71.44 H new ATOM 0 HG2 GLU A 96 5.546 3.336 8.862 1.00 63.21 H new ATOM 0 HG3 GLU A 96 4.443 4.685 9.049 1.00 63.21 H new ATOM 828 N GLU A 97 3.263 4.231 6.870 1.00 44.35 N ATOM 829 CA GLU A 97 2.975 5.405 6.056 1.00 43.50 C ATOM 830 C GLU A 97 1.780 5.096 5.168 1.00 14.24 C ATOM 831 O GLU A 97 0.876 5.916 5.046 1.00 70.52 O ATOM 832 CB GLU A 97 4.202 5.812 5.229 1.00 43.14 C ATOM 833 CG GLU A 97 3.933 6.998 4.278 1.00 45.24 C ATOM 834 CD GLU A 97 3.450 8.273 4.979 1.00 3.23 C ATOM 835 OE1 GLU A 97 3.777 8.464 6.172 1.00 31.50 O ATOM 836 OE2 GLU A 97 2.772 9.093 4.314 1.00 45.23 O ATOM 0 H GLU A 97 4.169 3.804 6.677 1.00 44.35 H new ATOM 0 HA GLU A 97 2.734 6.252 6.699 1.00 43.50 H new ATOM 0 HB2 GLU A 97 5.016 6.075 5.905 1.00 43.14 H new ATOM 0 HB3 GLU A 97 4.537 4.956 4.644 1.00 43.14 H new ATOM 0 HG2 GLU A 97 4.848 7.223 3.730 1.00 45.24 H new ATOM 0 HG3 GLU A 97 3.187 6.697 3.543 1.00 45.24 H new ATOM 843 N THR A 98 1.776 3.916 4.548 1.00 35.22 N ATOM 844 CA THR A 98 0.701 3.461 3.683 1.00 11.35 C ATOM 845 C THR A 98 -0.624 3.408 4.461 1.00 70.30 C ATOM 846 O THR A 98 -1.671 3.774 3.927 1.00 74.12 O ATOM 847 CB THR A 98 1.115 2.133 3.053 1.00 31.32 C ATOM 848 OG1 THR A 98 2.245 2.357 2.226 1.00 32.34 O ATOM 849 CG2 THR A 98 0.061 1.569 2.121 1.00 34.51 C ATOM 0 H THR A 98 2.536 3.242 4.638 1.00 35.22 H new ATOM 0 HA THR A 98 0.524 4.161 2.867 1.00 11.35 H new ATOM 0 HB THR A 98 1.293 1.444 3.879 1.00 31.32 H new ATOM 0 HG1 THR A 98 1.950 2.687 1.352 1.00 32.34 H new ATOM 0 HG21 THR A 98 0.412 0.625 1.704 1.00 34.51 H new ATOM 0 HG22 THR A 98 -0.862 1.400 2.675 1.00 34.51 H new ATOM 0 HG23 THR A 98 -0.126 2.276 1.313 1.00 34.51 H new ATOM 857 N VAL A 99 -0.580 3.025 5.731 1.00 63.03 N ATOM 858 CA VAL A 99 -1.755 2.943 6.583 1.00 20.33 C ATOM 859 C VAL A 99 -2.210 4.355 6.996 1.00 61.32 C ATOM 860 O VAL A 99 -3.414 4.618 7.065 1.00 53.14 O ATOM 861 CB VAL A 99 -1.414 2.050 7.802 1.00 1.12 C ATOM 862 CG1 VAL A 99 -2.609 1.930 8.742 1.00 72.23 C ATOM 863 CG2 VAL A 99 -0.989 0.610 7.452 1.00 61.32 C ATOM 0 H VAL A 99 0.285 2.760 6.202 1.00 63.03 H new ATOM 0 HA VAL A 99 -2.590 2.491 6.048 1.00 20.33 H new ATOM 0 HB VAL A 99 -0.567 2.557 8.264 1.00 1.12 H new ATOM 0 HG11 VAL A 99 -2.343 1.298 9.589 1.00 72.23 H new ATOM 0 HG12 VAL A 99 -2.890 2.920 9.102 1.00 72.23 H new ATOM 0 HG13 VAL A 99 -3.449 1.486 8.208 1.00 72.23 H new ATOM 0 HG21 VAL A 99 -0.771 0.062 8.369 1.00 61.32 H new ATOM 0 HG22 VAL A 99 -1.797 0.112 6.916 1.00 61.32 H new ATOM 0 HG23 VAL A 99 -0.098 0.636 6.824 1.00 61.32 H new ATOM 873 N GLU A 100 -1.271 5.273 7.237 1.00 21.43 N ATOM 874 CA GLU A 100 -1.522 6.652 7.653 1.00 71.13 C ATOM 875 C GLU A 100 -2.103 7.475 6.510 1.00 70.12 C ATOM 876 O GLU A 100 -2.943 8.347 6.732 1.00 12.02 O ATOM 877 CB GLU A 100 -0.228 7.292 8.178 1.00 62.43 C ATOM 878 CG GLU A 100 0.065 6.826 9.611 1.00 42.12 C ATOM 879 CD GLU A 100 1.368 7.385 10.193 1.00 41.33 C ATOM 880 OE1 GLU A 100 2.119 8.136 9.529 1.00 20.32 O ATOM 881 OE2 GLU A 100 1.628 7.152 11.397 1.00 41.23 O ATOM 0 H GLU A 100 -0.277 5.066 7.144 1.00 21.43 H new ATOM 0 HA GLU A 100 -2.257 6.636 8.458 1.00 71.13 H new ATOM 0 HB2 GLU A 100 0.605 7.027 7.527 1.00 62.43 H new ATOM 0 HB3 GLU A 100 -0.318 8.378 8.155 1.00 62.43 H new ATOM 0 HG2 GLU A 100 -0.764 7.120 10.255 1.00 42.12 H new ATOM 0 HG3 GLU A 100 0.110 5.737 9.626 1.00 42.12 H new ATOM 888 N ARG A 101 -1.670 7.229 5.277 1.00 53.33 N ATOM 889 CA ARG A 101 -2.193 7.946 4.122 1.00 62.21 C ATOM 890 C ARG A 101 -3.536 7.340 3.738 1.00 60.13 C ATOM 891 O ARG A 101 -4.433 8.053 3.303 1.00 62.42 O ATOM 892 CB ARG A 101 -1.176 7.925 2.990 1.00 23.41 C ATOM 893 CG ARG A 101 -0.886 6.516 2.485 1.00 64.22 C ATOM 894 CD ARG A 101 0.373 6.418 1.643 1.00 72.00 C ATOM 895 NE ARG A 101 0.305 7.392 0.564 1.00 22.34 N ATOM 896 CZ ARG A 101 -0.278 7.200 -0.623 1.00 61.24 C ATOM 897 NH1 ARG A 101 -0.522 5.983 -1.095 1.00 20.13 N ATOM 898 NH2 ARG A 101 -0.635 8.232 -1.362 1.00 40.42 N ATOM 0 H ARG A 101 -0.956 6.536 5.053 1.00 53.33 H new ATOM 0 HA ARG A 101 -2.362 8.997 4.358 1.00 62.21 H new ATOM 0 HB2 ARG A 101 -1.545 8.534 2.164 1.00 23.41 H new ATOM 0 HB3 ARG A 101 -0.248 8.382 3.333 1.00 23.41 H new ATOM 0 HG2 ARG A 101 -0.795 5.845 3.339 1.00 64.22 H new ATOM 0 HG3 ARG A 101 -1.735 6.169 1.896 1.00 64.22 H new ATOM 0 HD2 ARG A 101 1.253 6.602 2.260 1.00 72.00 H new ATOM 0 HD3 ARG A 101 0.475 5.412 1.235 1.00 72.00 H new ATOM 0 HE ARG A 101 0.740 8.300 0.728 1.00 22.34 H new ATOM 0 HH11 ARG A 101 -0.263 5.162 -0.548 1.00 20.13 H new ATOM 0 HH12 ARG A 101 -0.969 5.869 -2.005 1.00 20.13 H new ATOM 0 HH21 ARG A 101 -0.466 9.181 -1.028 1.00 40.42 H new ATOM 0 HH22 ARG A 101 -1.080 8.081 -2.267 1.00 40.42 H new ATOM 912 N TYR A 102 -3.699 6.033 3.924 1.00 33.24 N ATOM 913 CA TYR A 102 -4.947 5.343 3.640 1.00 44.45 C ATOM 914 C TYR A 102 -6.070 5.962 4.459 1.00 32.33 C ATOM 915 O TYR A 102 -7.046 6.430 3.873 1.00 30.04 O ATOM 916 CB TYR A 102 -4.792 3.861 3.918 1.00 73.44 C ATOM 917 CG TYR A 102 -6.087 3.170 4.253 1.00 2.43 C ATOM 918 CD1 TYR A 102 -7.110 3.060 3.298 1.00 22.11 C ATOM 919 CD2 TYR A 102 -6.303 2.750 5.572 1.00 65.11 C ATOM 920 CE1 TYR A 102 -8.338 2.486 3.656 1.00 34.22 C ATOM 921 CE2 TYR A 102 -7.528 2.180 5.937 1.00 14.02 C ATOM 922 CZ TYR A 102 -8.559 2.048 4.982 1.00 23.24 C ATOM 923 OH TYR A 102 -9.763 1.528 5.346 1.00 74.53 O ATOM 0 H TYR A 102 -2.963 5.422 4.278 1.00 33.24 H new ATOM 0 HA TYR A 102 -5.203 5.454 2.586 1.00 44.45 H new ATOM 0 HB2 TYR A 102 -4.349 3.381 3.045 1.00 73.44 H new ATOM 0 HB3 TYR A 102 -4.094 3.726 4.744 1.00 73.44 H new ATOM 0 HD1 TYR A 102 -6.952 3.416 2.291 1.00 22.11 H new ATOM 0 HD2 TYR A 102 -5.522 2.866 6.309 1.00 65.11 H new ATOM 0 HE1 TYR A 102 -9.118 2.378 2.916 1.00 34.22 H new ATOM 0 HE2 TYR A 102 -7.685 1.841 6.950 1.00 14.02 H new ATOM 0 HH TYR A 102 -9.738 1.278 6.293 1.00 74.53 H new ATOM 933 N LEU A 103 -5.908 6.015 5.787 1.00 44.32 N ATOM 934 CA LEU A 103 -6.910 6.605 6.668 1.00 54.33 C ATOM 935 C LEU A 103 -7.156 8.083 6.347 1.00 13.35 C ATOM 936 O LEU A 103 -8.242 8.573 6.655 1.00 55.13 O ATOM 937 CB LEU A 103 -6.587 6.358 8.151 1.00 51.30 C ATOM 938 CG LEU A 103 -5.247 6.927 8.666 1.00 32.53 C ATOM 939 CD1 LEU A 103 -5.340 8.392 9.112 1.00 10.25 C ATOM 940 CD2 LEU A 103 -4.739 6.082 9.842 1.00 22.11 C ATOM 0 H LEU A 103 -5.087 5.653 6.272 1.00 44.32 H new ATOM 0 HA LEU A 103 -7.853 6.093 6.475 1.00 54.33 H new ATOM 0 HB2 LEU A 103 -7.392 6.783 8.751 1.00 51.30 H new ATOM 0 HB3 LEU A 103 -6.592 5.282 8.327 1.00 51.30 H new ATOM 0 HG LEU A 103 -4.554 6.885 7.826 1.00 32.53 H new ATOM 0 HD11 LEU A 103 -4.364 8.728 9.462 1.00 10.25 H new ATOM 0 HD12 LEU A 103 -5.656 9.009 8.271 1.00 10.25 H new ATOM 0 HD13 LEU A 103 -6.066 8.481 9.920 1.00 10.25 H new ATOM 0 HD21 LEU A 103 -3.793 6.489 10.201 1.00 22.11 H new ATOM 0 HD22 LEU A 103 -5.472 6.103 10.648 1.00 22.11 H new ATOM 0 HD23 LEU A 103 -4.590 5.053 9.513 1.00 22.11 H new ATOM 952 N ARG A 104 -6.186 8.795 5.748 1.00 15.11 N ATOM 953 CA ARG A 104 -6.379 10.209 5.384 1.00 22.52 C ATOM 954 C ARG A 104 -7.134 10.300 4.053 1.00 42.22 C ATOM 955 O ARG A 104 -7.542 11.390 3.652 1.00 32.15 O ATOM 956 CB ARG A 104 -5.059 11.019 5.419 1.00 41.24 C ATOM 957 CG ARG A 104 -4.375 11.278 4.064 1.00 53.20 C ATOM 958 CD ARG A 104 -2.903 11.691 4.191 1.00 2.42 C ATOM 959 NE ARG A 104 -2.762 13.072 4.659 1.00 42.03 N ATOM 960 CZ ARG A 104 -1.641 13.604 5.164 1.00 35.44 C ATOM 961 NH1 ARG A 104 -0.501 12.921 5.212 1.00 3.33 N ATOM 962 NH2 ARG A 104 -1.658 14.847 5.623 1.00 43.32 N ATOM 0 H ARG A 104 -5.269 8.419 5.508 1.00 15.11 H new ATOM 0 HA ARG A 104 -7.000 10.687 6.142 1.00 22.52 H new ATOM 0 HB2 ARG A 104 -5.262 11.982 5.888 1.00 41.24 H new ATOM 0 HB3 ARG A 104 -4.353 10.493 6.062 1.00 41.24 H new ATOM 0 HG2 ARG A 104 -4.440 10.376 3.455 1.00 53.20 H new ATOM 0 HG3 ARG A 104 -4.919 12.060 3.535 1.00 53.20 H new ATOM 0 HD2 ARG A 104 -2.396 11.019 4.884 1.00 2.42 H new ATOM 0 HD3 ARG A 104 -2.411 11.583 3.224 1.00 2.42 H new ATOM 0 HE ARG A 104 -3.582 13.676 4.595 1.00 42.03 H new ATOM 0 HH11 ARG A 104 -0.464 11.965 4.858 1.00 3.33 H new ATOM 0 HH12 ARG A 104 0.336 13.353 5.602 1.00 3.33 H new ATOM 0 HH21 ARG A 104 -2.520 15.391 5.590 1.00 43.32 H new ATOM 0 HH22 ARG A 104 -0.809 15.260 6.009 1.00 43.32 H new ATOM 976 N GLY A 105 -7.349 9.177 3.362 1.00 63.44 N ATOM 977 CA GLY A 105 -8.055 9.130 2.101 1.00 50.23 C ATOM 978 C GLY A 105 -7.198 9.716 0.992 1.00 33.51 C ATOM 979 O GLY A 105 -7.743 10.397 0.126 1.00 4.22 O ATOM 0 H GLY A 105 -7.026 8.263 3.679 1.00 63.44 H new ATOM 0 HA2 GLY A 105 -8.316 8.099 1.861 1.00 50.23 H new ATOM 0 HA3 GLY A 105 -8.990 9.686 2.179 1.00 50.23 H new ATOM 983 N ASP A 106 -5.875 9.535 1.050 1.00 45.51 N ATOM 984 CA ASP A 106 -4.979 10.065 0.017 1.00 74.30 C ATOM 985 C ASP A 106 -5.174 9.290 -1.304 1.00 45.54 C ATOM 986 O ASP A 106 -5.969 8.352 -1.363 1.00 32.42 O ATOM 987 CB ASP A 106 -3.522 9.952 0.479 1.00 64.15 C ATOM 988 CG ASP A 106 -2.561 10.819 -0.338 1.00 30.34 C ATOM 989 OD1 ASP A 106 -2.994 11.770 -1.030 1.00 43.52 O ATOM 990 OD2 ASP A 106 -1.336 10.593 -0.247 1.00 72.01 O ATOM 0 H ASP A 106 -5.402 9.028 1.798 1.00 45.51 H new ATOM 0 HA ASP A 106 -5.218 11.115 -0.151 1.00 74.30 H new ATOM 0 HB2 ASP A 106 -3.457 10.239 1.528 1.00 64.15 H new ATOM 0 HB3 ASP A 106 -3.207 8.911 0.413 1.00 64.15 H new ATOM 995 N GLU A 107 -4.491 9.676 -2.382 1.00 73.55 N ATOM 996 CA GLU A 107 -4.589 8.984 -3.667 1.00 22.14 C ATOM 997 C GLU A 107 -3.800 7.681 -3.600 1.00 25.13 C ATOM 998 O GLU A 107 -2.751 7.602 -2.957 1.00 3.41 O ATOM 999 CB GLU A 107 -3.997 9.820 -4.811 1.00 23.42 C ATOM 1000 CG GLU A 107 -4.960 10.825 -5.456 1.00 24.42 C ATOM 1001 CD GLU A 107 -4.619 10.976 -6.943 1.00 64.11 C ATOM 1002 OE1 GLU A 107 -3.531 11.496 -7.277 1.00 52.13 O ATOM 1003 OE2 GLU A 107 -5.409 10.490 -7.789 1.00 63.24 O ATOM 0 H GLU A 107 -3.856 10.474 -2.389 1.00 73.55 H new ATOM 0 HA GLU A 107 -5.647 8.806 -3.861 1.00 22.14 H new ATOM 0 HB2 GLU A 107 -3.132 10.363 -4.432 1.00 23.42 H new ATOM 0 HB3 GLU A 107 -3.634 9.142 -5.584 1.00 23.42 H new ATOM 0 HG2 GLU A 107 -5.989 10.485 -5.340 1.00 24.42 H new ATOM 0 HG3 GLU A 107 -4.885 11.790 -4.955 1.00 24.42 H new ATOM 1010 N PHE A 108 -4.271 6.665 -4.314 1.00 35.24 N ATOM 1011 CA PHE A 108 -3.625 5.375 -4.386 1.00 52.23 C ATOM 1012 C PHE A 108 -3.705 4.910 -5.826 1.00 21.35 C ATOM 1013 O PHE A 108 -4.753 4.478 -6.303 1.00 2.11 O ATOM 1014 CB PHE A 108 -4.294 4.359 -3.459 1.00 13.14 C ATOM 1015 CG PHE A 108 -3.808 4.387 -2.034 1.00 64.43 C ATOM 1016 CD1 PHE A 108 -4.324 5.315 -1.118 1.00 3.42 C ATOM 1017 CD2 PHE A 108 -2.841 3.456 -1.623 1.00 71.30 C ATOM 1018 CE1 PHE A 108 -3.881 5.303 0.213 1.00 75.44 C ATOM 1019 CE2 PHE A 108 -2.473 3.382 -0.272 1.00 3.21 C ATOM 1020 CZ PHE A 108 -2.988 4.307 0.652 1.00 52.02 C ATOM 0 H PHE A 108 -5.127 6.723 -4.866 1.00 35.24 H new ATOM 0 HA PHE A 108 -2.588 5.461 -4.061 1.00 52.23 H new ATOM 0 HB2 PHE A 108 -5.369 4.536 -3.465 1.00 13.14 H new ATOM 0 HB3 PHE A 108 -4.134 3.359 -3.863 1.00 13.14 H new ATOM 0 HD1 PHE A 108 -5.061 6.037 -1.437 1.00 3.42 H new ATOM 0 HD2 PHE A 108 -2.381 2.798 -2.346 1.00 71.30 H new ATOM 0 HE1 PHE A 108 -4.226 6.059 0.902 1.00 75.44 H new ATOM 0 HE2 PHE A 108 -1.792 2.612 0.059 1.00 3.21 H new ATOM 0 HZ PHE A 108 -2.701 4.254 1.692 1.00 52.02 H new ATOM 1030 N SER A 109 -2.569 4.910 -6.494 1.00 40.41 N ATOM 1031 CA SER A 109 -2.432 4.476 -7.876 1.00 65.23 C ATOM 1032 C SER A 109 -2.005 3.002 -7.900 1.00 31.12 C ATOM 1033 O SER A 109 -1.601 2.445 -6.870 1.00 44.32 O ATOM 1034 CB SER A 109 -1.413 5.381 -8.584 1.00 71.20 C ATOM 1035 OG SER A 109 -1.734 6.746 -8.371 1.00 60.31 O ATOM 0 H SER A 109 -1.689 5.220 -6.082 1.00 40.41 H new ATOM 0 HA SER A 109 -3.381 4.558 -8.406 1.00 65.23 H new ATOM 0 HB2 SER A 109 -0.411 5.174 -8.209 1.00 71.20 H new ATOM 0 HB3 SER A 109 -1.405 5.165 -9.652 1.00 71.20 H new ATOM 0 HG SER A 109 -1.076 7.312 -8.826 1.00 60.31 H new ATOM 1041 N PHE A 110 -2.127 2.351 -9.055 1.00 32.05 N ATOM 1042 CA PHE A 110 -1.765 0.950 -9.260 1.00 22.30 C ATOM 1043 C PHE A 110 -0.305 0.856 -9.739 1.00 54.54 C ATOM 1044 O PHE A 110 0.227 1.848 -10.241 1.00 71.44 O ATOM 1045 CB PHE A 110 -2.735 0.334 -10.282 1.00 63.43 C ATOM 1046 CG PHE A 110 -4.084 -0.056 -9.700 1.00 53.40 C ATOM 1047 CD1 PHE A 110 -5.082 0.914 -9.483 1.00 72.25 C ATOM 1048 CD2 PHE A 110 -4.356 -1.400 -9.380 1.00 62.42 C ATOM 1049 CE1 PHE A 110 -6.342 0.543 -8.980 1.00 74.43 C ATOM 1050 CE2 PHE A 110 -5.617 -1.773 -8.883 1.00 72.33 C ATOM 1051 CZ PHE A 110 -6.616 -0.805 -8.686 1.00 23.24 C ATOM 0 H PHE A 110 -2.491 2.796 -9.898 1.00 32.05 H new ATOM 0 HA PHE A 110 -1.843 0.394 -8.326 1.00 22.30 H new ATOM 0 HB2 PHE A 110 -2.893 1.046 -11.092 1.00 63.43 H new ATOM 0 HB3 PHE A 110 -2.271 -0.550 -10.720 1.00 63.43 H new ATOM 0 HD1 PHE A 110 -4.878 1.951 -9.705 1.00 72.25 H new ATOM 0 HD2 PHE A 110 -3.591 -2.149 -9.517 1.00 62.42 H new ATOM 0 HE1 PHE A 110 -7.101 1.295 -8.819 1.00 74.43 H new ATOM 0 HE2 PHE A 110 -5.819 -2.808 -8.652 1.00 72.33 H new ATOM 0 HZ PHE A 110 -7.587 -1.094 -8.312 1.00 23.24 H new ATOM 1061 N PRO A 111 0.358 -0.306 -9.606 1.00 11.04 N ATOM 1062 CA PRO A 111 1.743 -0.467 -10.043 1.00 60.52 C ATOM 1063 C PRO A 111 1.877 -0.409 -11.572 1.00 50.11 C ATOM 1064 O PRO A 111 0.874 -0.507 -12.290 1.00 63.44 O ATOM 1065 CB PRO A 111 2.192 -1.831 -9.499 1.00 53.45 C ATOM 1066 CG PRO A 111 0.896 -2.613 -9.314 1.00 24.25 C ATOM 1067 CD PRO A 111 -0.152 -1.541 -9.027 1.00 51.13 C ATOM 0 HA PRO A 111 2.366 0.345 -9.668 1.00 60.52 H new ATOM 0 HB2 PRO A 111 2.864 -2.334 -10.195 1.00 53.45 H new ATOM 0 HB3 PRO A 111 2.730 -1.725 -8.557 1.00 53.45 H new ATOM 0 HG2 PRO A 111 0.646 -3.185 -10.207 1.00 24.25 H new ATOM 0 HG3 PRO A 111 0.974 -3.324 -8.491 1.00 24.25 H new ATOM 0 HD2 PRO A 111 -1.113 -1.809 -9.467 1.00 51.13 H new ATOM 0 HD3 PRO A 111 -0.312 -1.431 -7.954 1.00 51.13 H new ATOM 1075 N PRO A 112 3.106 -0.242 -12.094 1.00 70.42 N ATOM 1076 CA PRO A 112 3.327 -0.202 -13.530 1.00 32.30 C ATOM 1077 C PRO A 112 2.971 -1.573 -14.116 1.00 45.43 C ATOM 1078 O PRO A 112 3.032 -2.596 -13.432 1.00 54.32 O ATOM 1079 CB PRO A 112 4.809 0.136 -13.716 1.00 33.42 C ATOM 1080 CG PRO A 112 5.450 -0.388 -12.433 1.00 73.41 C ATOM 1081 CD PRO A 112 4.373 -0.108 -11.386 1.00 64.30 C ATOM 0 HA PRO A 112 2.711 0.538 -14.041 1.00 32.30 H new ATOM 0 HB2 PRO A 112 5.224 -0.347 -14.600 1.00 33.42 H new ATOM 0 HB3 PRO A 112 4.966 1.208 -13.836 1.00 33.42 H new ATOM 0 HG2 PRO A 112 5.683 -1.451 -12.501 1.00 73.41 H new ATOM 0 HG3 PRO A 112 6.382 0.129 -12.205 1.00 73.41 H new ATOM 0 HD2 PRO A 112 4.437 -0.813 -10.557 1.00 64.30 H new ATOM 0 HD3 PRO A 112 4.484 0.891 -10.964 1.00 64.30 H new ATOM 1089 N GLY A 113 2.574 -1.592 -15.386 1.00 64.44 N ATOM 1090 CA GLY A 113 2.211 -2.819 -16.077 1.00 13.23 C ATOM 1091 C GLY A 113 0.828 -3.347 -15.699 1.00 35.03 C ATOM 1092 O GLY A 113 0.387 -4.323 -16.308 1.00 53.14 O ATOM 0 H GLY A 113 2.496 -0.754 -15.963 1.00 64.44 H new ATOM 0 HA2 GLY A 113 2.242 -2.644 -17.152 1.00 13.23 H new ATOM 0 HA3 GLY A 113 2.956 -3.584 -15.857 1.00 13.23 H new ATOM 1096 N PHE A 114 0.143 -2.753 -14.714 1.00 63.50 N ATOM 1097 CA PHE A 114 -1.190 -3.194 -14.323 1.00 51.32 C ATOM 1098 C PHE A 114 -2.237 -2.693 -15.323 1.00 71.10 C ATOM 1099 O PHE A 114 -3.316 -3.272 -15.453 1.00 33.21 O ATOM 1100 CB PHE A 114 -1.521 -2.662 -12.929 1.00 65.42 C ATOM 1101 CG PHE A 114 -2.884 -3.113 -12.450 1.00 51.02 C ATOM 1102 CD1 PHE A 114 -3.054 -4.398 -11.909 1.00 10.42 C ATOM 1103 CD2 PHE A 114 -4.000 -2.273 -12.613 1.00 20.41 C ATOM 1104 CE1 PHE A 114 -4.321 -4.807 -11.462 1.00 73.22 C ATOM 1105 CE2 PHE A 114 -5.276 -2.701 -12.207 1.00 62.03 C ATOM 1106 CZ PHE A 114 -5.433 -3.963 -11.611 1.00 43.41 C ATOM 0 H PHE A 114 0.497 -1.963 -14.175 1.00 63.50 H new ATOM 0 HA PHE A 114 -1.206 -4.284 -14.313 1.00 51.32 H new ATOM 0 HB2 PHE A 114 -0.761 -2.999 -12.224 1.00 65.42 H new ATOM 0 HB3 PHE A 114 -1.485 -1.573 -12.940 1.00 65.42 H new ATOM 0 HD1 PHE A 114 -2.212 -5.070 -11.837 1.00 10.42 H new ATOM 0 HD2 PHE A 114 -3.876 -1.294 -13.052 1.00 20.41 H new ATOM 0 HE1 PHE A 114 -4.441 -5.776 -11.001 1.00 73.22 H new ATOM 0 HE2 PHE A 114 -6.134 -2.061 -12.353 1.00 62.03 H new ATOM 0 HZ PHE A 114 -6.406 -4.283 -11.268 1.00 43.41 H new ATOM 1116 N GLU A 115 -1.949 -1.588 -16.002 1.00 23.34 N ATOM 1117 CA GLU A 115 -2.826 -0.987 -16.985 1.00 42.05 C ATOM 1118 C GLU A 115 -2.483 -1.510 -18.371 1.00 41.40 C ATOM 1119 O GLU A 115 -3.422 -1.970 -19.050 1.00 21.45 O ATOM 1120 CB GLU A 115 -2.792 0.543 -16.848 1.00 30.25 C ATOM 1121 CG GLU A 115 -1.488 1.209 -17.313 1.00 3.43 C ATOM 1122 CD GLU A 115 -1.520 2.718 -17.097 1.00 35.34 C ATOM 1123 OE1 GLU A 115 -2.482 3.358 -17.585 1.00 74.30 O ATOM 1124 OE2 GLU A 115 -0.646 3.251 -16.381 1.00 15.21 O ATOM 0 H GLU A 115 -1.075 -1.077 -15.877 1.00 23.34 H new ATOM 0 HA GLU A 115 -3.863 -1.275 -16.811 1.00 42.05 H new ATOM 0 HB2 GLU A 115 -3.620 0.962 -17.420 1.00 30.25 H new ATOM 0 HB3 GLU A 115 -2.962 0.803 -15.803 1.00 30.25 H new ATOM 0 HG2 GLU A 115 -0.646 0.781 -16.769 1.00 3.43 H new ATOM 0 HG3 GLU A 115 -1.326 0.996 -18.370 1.00 3.43 H new