USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 454 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 23 ASN : amide:sc= -7.53! C(o=-9!,f=-16!) USER MOD Set 1.2: A 73 ASN : amide:sc= -1.48 K(o=-9,f=-13!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -1.4 F(o=-2.1!,f=-1.4) USER MOD Single : A 30 SER OG : rot 54:sc= 0.633 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0402 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 100:sc= -2.21! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 145:sc= -4.62! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -4.15 X(o=-4.2,f=-4.2!) USER MOD Single : A 61 TYR OH : rot 24:sc= -1.8! USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 69:sc= -2.72! USER MOD Single : A 71 THR OG1 : rot -170:sc= -0.462 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 252 N VAL A 18 -21.752 -2.639 -0.546 1.00 0.00 N ATOM 253 CA VAL A 18 -21.168 -2.332 -1.884 1.00 0.00 C ATOM 254 C VAL A 18 -19.725 -2.839 -1.996 1.00 0.00 C ATOM 255 O VAL A 18 -18.950 -2.776 -1.064 1.00 0.00 O ATOM 256 CB VAL A 18 -21.169 -0.815 -2.094 1.00 0.00 C ATOM 257 CG1 VAL A 18 -22.436 -0.392 -2.835 1.00 0.00 C ATOM 258 CG2 VAL A 18 -21.117 -0.102 -0.741 1.00 0.00 C ATOM 0 HA VAL A 18 -21.773 -2.832 -2.640 1.00 0.00 H new ATOM 0 HB VAL A 18 -20.294 -0.542 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -22.429 0.688 -2.980 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -22.473 -0.888 -3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -23.311 -0.674 -2.249 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -21.118 0.977 -0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -21.987 -0.383 -0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -20.209 -0.391 -0.212 1.00 0.00 H new ATOM 268 N THR A 19 -19.365 -3.312 -3.159 1.00 0.00 N ATOM 269 CA THR A 19 -17.977 -3.810 -3.413 1.00 0.00 C ATOM 270 C THR A 19 -17.110 -2.627 -3.869 1.00 0.00 C ATOM 271 O THR A 19 -17.475 -1.890 -4.764 1.00 0.00 O ATOM 272 CB THR A 19 -18.043 -4.834 -4.545 1.00 0.00 C ATOM 273 OG1 THR A 19 -19.344 -5.404 -4.593 1.00 0.00 O ATOM 274 CG2 THR A 19 -17.009 -5.938 -4.333 1.00 0.00 C ATOM 0 H THR A 19 -19.988 -3.376 -3.964 1.00 0.00 H new ATOM 0 HA THR A 19 -17.556 -4.259 -2.513 1.00 0.00 H new ATOM 0 HB THR A 19 -17.826 -4.329 -5.486 1.00 0.00 H new ATOM 0 HG1 THR A 19 -19.387 -6.060 -5.320 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.072 -6.657 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.010 -5.502 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.206 -6.444 -3.388 1.00 0.00 H new ATOM 282 N ILE A 20 -15.969 -2.445 -3.271 1.00 0.00 N ATOM 283 CA ILE A 20 -15.070 -1.319 -3.665 1.00 0.00 C ATOM 284 C ILE A 20 -13.811 -1.901 -4.314 1.00 0.00 C ATOM 285 O ILE A 20 -13.503 -3.064 -4.146 1.00 0.00 O ATOM 286 CB ILE A 20 -14.690 -0.521 -2.411 1.00 0.00 C ATOM 287 CG1 ILE A 20 -13.935 0.752 -2.800 1.00 0.00 C ATOM 288 CG2 ILE A 20 -13.798 -1.365 -1.506 1.00 0.00 C ATOM 289 CD1 ILE A 20 -14.528 1.943 -2.048 1.00 0.00 C ATOM 0 H ILE A 20 -15.613 -3.033 -2.517 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.573 -0.659 -4.372 1.00 0.00 H new ATOM 0 HB ILE A 20 -15.606 -0.255 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.877 0.648 -2.562 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -14.005 0.915 -3.875 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.533 -0.791 -0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -14.332 -2.268 -1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.891 -1.641 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -13.992 2.851 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.581 2.050 -2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.435 1.778 -0.975 1.00 0.00 H new ATOM 301 N LYS A 21 -13.073 -1.114 -5.047 1.00 0.00 N ATOM 302 CA LYS A 21 -11.842 -1.658 -5.685 1.00 0.00 C ATOM 303 C LYS A 21 -10.701 -0.640 -5.595 1.00 0.00 C ATOM 304 O LYS A 21 -10.913 0.537 -5.383 1.00 0.00 O ATOM 305 CB LYS A 21 -12.120 -1.989 -7.152 1.00 0.00 C ATOM 306 CG LYS A 21 -11.071 -2.989 -7.639 1.00 0.00 C ATOM 307 CD LYS A 21 -11.546 -3.660 -8.931 1.00 0.00 C ATOM 308 CE LYS A 21 -11.768 -2.603 -10.015 1.00 0.00 C ATOM 309 NZ LYS A 21 -11.937 -3.273 -11.335 1.00 0.00 N ATOM 0 H LYS A 21 -13.266 -0.129 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.548 -2.566 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.120 -2.408 -7.261 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.086 -1.082 -7.756 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.123 -2.479 -7.812 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.892 -3.743 -6.873 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.807 -4.388 -9.266 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.471 -4.206 -8.748 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.651 -2.007 -9.782 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.921 -1.918 -10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.088 -2.555 -12.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.083 -3.823 -11.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.759 -3.910 -11.299 1.00 0.00 H new ATOM 323 N ALA A 22 -9.490 -1.100 -5.753 1.00 0.00 N ATOM 324 CA ALA A 22 -8.317 -0.187 -5.677 1.00 0.00 C ATOM 325 C ALA A 22 -7.112 -0.842 -6.361 1.00 0.00 C ATOM 326 O ALA A 22 -7.214 -1.914 -6.926 1.00 0.00 O ATOM 327 CB ALA A 22 -7.980 0.082 -4.210 1.00 0.00 C ATOM 0 H ALA A 22 -9.262 -2.078 -5.933 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.554 0.751 -6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.121 0.750 -4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.836 0.546 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.743 -0.859 -3.713 1.00 0.00 H new ATOM 333 N ASN A 23 -5.972 -0.207 -6.309 1.00 0.00 N ATOM 334 CA ASN A 23 -4.755 -0.787 -6.950 1.00 0.00 C ATOM 335 C ASN A 23 -3.506 -0.399 -6.154 1.00 0.00 C ATOM 336 O ASN A 23 -3.562 0.400 -5.243 1.00 0.00 O ATOM 337 CB ASN A 23 -4.641 -0.278 -8.385 1.00 0.00 C ATOM 338 CG ASN A 23 -5.084 -1.372 -9.353 1.00 0.00 C ATOM 339 OD1 ASN A 23 -4.309 -2.237 -9.709 1.00 0.00 O ATOM 340 ND2 ASN A 23 -6.308 -1.367 -9.799 1.00 0.00 N ATOM 0 H ASN A 23 -5.830 0.692 -5.848 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.839 -1.874 -6.961 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.259 0.610 -8.517 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.613 0.015 -8.597 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.617 -2.090 -10.448 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.957 -0.640 -9.499 1.00 0.00 H new ATOM 347 N LEU A 24 -2.383 -0.972 -6.496 1.00 0.00 N ATOM 348 CA LEU A 24 -1.117 -0.664 -5.768 1.00 0.00 C ATOM 349 C LEU A 24 0.069 -0.781 -6.730 1.00 0.00 C ATOM 350 O LEU A 24 0.718 -1.806 -6.803 1.00 0.00 O ATOM 351 CB LEU A 24 -0.928 -1.663 -4.630 1.00 0.00 C ATOM 352 CG LEU A 24 -2.181 -1.701 -3.755 1.00 0.00 C ATOM 353 CD1 LEU A 24 -1.982 -2.747 -2.669 1.00 0.00 C ATOM 354 CD2 LEU A 24 -2.404 -0.337 -3.100 1.00 0.00 C ATOM 0 H LEU A 24 -2.288 -1.646 -7.255 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.171 0.349 -5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.727 -2.655 -5.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.063 -1.383 -4.029 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.047 -1.947 -4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.868 -2.787 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.820 -3.722 -3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.115 -2.483 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.299 -0.374 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.543 -0.085 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.530 0.421 -3.873 1.00 0.00 H new ATOM 366 N ILE A 25 0.357 0.254 -7.472 1.00 0.00 N ATOM 367 CA ILE A 25 1.498 0.189 -8.432 1.00 0.00 C ATOM 368 C ILE A 25 2.770 0.730 -7.773 1.00 0.00 C ATOM 369 O ILE A 25 2.907 1.914 -7.553 1.00 0.00 O ATOM 370 CB ILE A 25 1.161 1.030 -9.668 1.00 0.00 C ATOM 371 CG1 ILE A 25 0.175 0.259 -10.542 1.00 0.00 C ATOM 372 CG2 ILE A 25 2.433 1.322 -10.470 1.00 0.00 C ATOM 373 CD1 ILE A 25 -1.165 0.141 -9.817 1.00 0.00 C ATOM 0 H ILE A 25 -0.147 1.141 -7.456 1.00 0.00 H new ATOM 0 HA ILE A 25 1.666 -0.847 -8.725 1.00 0.00 H new ATOM 0 HB ILE A 25 0.719 1.974 -9.351 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.041 0.770 -11.495 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.569 -0.733 -10.765 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.182 1.920 -11.346 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.139 1.871 -9.846 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.885 0.383 -10.789 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.869 -0.409 -10.441 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.024 -0.389 -8.875 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.559 1.137 -9.617 1.00 0.00 H new ATOM 385 N PHE A 26 3.709 -0.127 -7.470 1.00 0.00 N ATOM 386 CA PHE A 26 4.971 0.349 -6.839 1.00 0.00 C ATOM 387 C PHE A 26 6.026 0.590 -7.908 1.00 0.00 C ATOM 388 O PHE A 26 5.952 0.090 -9.012 1.00 0.00 O ATOM 389 CB PHE A 26 5.499 -0.683 -5.861 1.00 0.00 C ATOM 390 CG PHE A 26 4.530 -0.844 -4.712 1.00 0.00 C ATOM 391 CD1 PHE A 26 3.455 -1.734 -4.816 1.00 0.00 C ATOM 392 CD2 PHE A 26 4.712 -0.099 -3.540 1.00 0.00 C ATOM 393 CE1 PHE A 26 2.561 -1.880 -3.749 1.00 0.00 C ATOM 394 CE2 PHE A 26 3.818 -0.244 -2.473 1.00 0.00 C ATOM 395 CZ PHE A 26 2.743 -1.135 -2.576 1.00 0.00 C ATOM 0 H PHE A 26 3.656 -1.133 -7.632 1.00 0.00 H new ATOM 0 HA PHE A 26 4.757 1.277 -6.308 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.639 -1.638 -6.367 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.475 -0.375 -5.485 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.315 -2.308 -5.720 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.542 0.587 -3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.731 -2.567 -3.830 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.957 0.332 -1.570 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.054 -1.248 -1.752 1.00 0.00 H new ATOM 405 N ALA A 27 7.008 1.360 -7.567 1.00 0.00 N ATOM 406 CA ALA A 27 8.103 1.666 -8.524 1.00 0.00 C ATOM 407 C ALA A 27 9.144 0.548 -8.503 1.00 0.00 C ATOM 408 O ALA A 27 9.866 0.340 -9.459 1.00 0.00 O ATOM 409 CB ALA A 27 8.771 2.983 -8.126 1.00 0.00 C ATOM 0 H ALA A 27 7.104 1.800 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 27 7.686 1.750 -9.528 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.575 3.210 -8.827 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.034 3.786 -8.147 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.181 2.894 -7.120 1.00 0.00 H new ATOM 415 N ASN A 28 9.259 -0.148 -7.404 1.00 0.00 N ATOM 416 CA ASN A 28 10.287 -1.216 -7.312 1.00 0.00 C ATOM 417 C ASN A 28 9.673 -2.533 -6.831 1.00 0.00 C ATOM 418 O ASN A 28 9.642 -3.506 -7.558 1.00 0.00 O ATOM 419 CB ASN A 28 11.360 -0.776 -6.319 1.00 0.00 C ATOM 420 CG ASN A 28 10.762 0.186 -5.287 1.00 0.00 C ATOM 421 OD1 ASN A 28 10.479 1.411 -5.641 1.00 0.00 O flip ATOM 422 ND2 ASN A 28 10.552 -0.181 -4.148 1.00 0.00 N flip ATOM 0 H ASN A 28 8.686 -0.021 -6.570 1.00 0.00 H new ATOM 0 HA ASN A 28 10.715 -1.377 -8.301 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.779 -1.647 -5.815 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.179 -0.290 -6.849 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.773 -1.138 -3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.155 0.468 -3.468 1.00 0.00 H new ATOM 429 N GLY A 29 9.211 -2.574 -5.605 1.00 0.00 N ATOM 430 CA GLY A 29 8.615 -3.830 -5.050 1.00 0.00 C ATOM 431 C GLY A 29 7.896 -4.607 -6.151 1.00 0.00 C ATOM 432 O GLY A 29 8.462 -5.476 -6.784 1.00 0.00 O ATOM 0 H GLY A 29 9.221 -1.784 -4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.397 -4.449 -4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.915 -3.586 -4.251 1.00 0.00 H new ATOM 436 N SER A 30 6.655 -4.300 -6.389 1.00 0.00 N ATOM 437 CA SER A 30 5.901 -5.020 -7.452 1.00 0.00 C ATOM 438 C SER A 30 4.513 -4.406 -7.583 1.00 0.00 C ATOM 439 O SER A 30 3.871 -4.090 -6.603 1.00 0.00 O ATOM 440 CB SER A 30 5.768 -6.495 -7.076 1.00 0.00 C ATOM 441 OG SER A 30 6.663 -7.265 -7.870 1.00 0.00 O ATOM 0 H SER A 30 6.128 -3.581 -5.894 1.00 0.00 H new ATOM 0 HA SER A 30 6.434 -4.935 -8.399 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.991 -6.634 -6.018 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.743 -6.831 -7.233 1.00 0.00 H new ATOM 0 HG SER A 30 7.570 -6.906 -7.782 1.00 0.00 H new ATOM 447 N THR A 31 4.041 -4.235 -8.783 1.00 0.00 N ATOM 448 CA THR A 31 2.692 -3.636 -8.967 1.00 0.00 C ATOM 449 C THR A 31 1.625 -4.701 -8.710 1.00 0.00 C ATOM 450 O THR A 31 1.859 -5.881 -8.879 1.00 0.00 O ATOM 451 CB THR A 31 2.559 -3.121 -10.401 1.00 0.00 C ATOM 452 OG1 THR A 31 3.102 -4.082 -11.296 1.00 0.00 O ATOM 453 CG2 THR A 31 3.316 -1.801 -10.544 1.00 0.00 C ATOM 0 H THR A 31 4.529 -4.483 -9.644 1.00 0.00 H new ATOM 0 HA THR A 31 2.560 -2.810 -8.268 1.00 0.00 H new ATOM 0 HB THR A 31 1.507 -2.958 -10.635 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.017 -3.756 -12.216 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.220 -1.436 -11.566 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.899 -1.066 -9.855 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.369 -1.959 -10.312 1.00 0.00 H new ATOM 461 N GLN A 32 0.454 -4.296 -8.303 1.00 0.00 N ATOM 462 CA GLN A 32 -0.618 -5.293 -8.037 1.00 0.00 C ATOM 463 C GLN A 32 -1.922 -4.574 -7.717 1.00 0.00 C ATOM 464 O GLN A 32 -1.947 -3.582 -7.022 1.00 0.00 O ATOM 465 CB GLN A 32 -0.224 -6.167 -6.853 1.00 0.00 C ATOM 466 CG GLN A 32 -0.636 -7.616 -7.122 1.00 0.00 C ATOM 467 CD GLN A 32 -0.142 -8.519 -5.984 1.00 0.00 C ATOM 468 OE1 GLN A 32 0.753 -8.074 -5.142 1.00 0.00 O flip ATOM 469 NE2 GLN A 32 -0.577 -9.648 -5.861 1.00 0.00 N flip ATOM 0 H GLN A 32 0.195 -3.322 -8.144 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.753 -5.915 -8.922 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.852 -6.109 -6.688 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.706 -5.804 -5.945 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.720 -7.685 -7.208 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.219 -7.952 -8.071 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.276 -10.000 -6.516 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.243 -10.243 -5.103 1.00 0.00 H new ATOM 478 N THR A 33 -3.003 -5.080 -8.220 1.00 0.00 N ATOM 479 CA THR A 33 -4.326 -4.447 -7.961 1.00 0.00 C ATOM 480 C THR A 33 -4.919 -5.014 -6.669 1.00 0.00 C ATOM 481 O THR A 33 -4.858 -6.200 -6.413 1.00 0.00 O ATOM 482 CB THR A 33 -5.270 -4.755 -9.125 1.00 0.00 C ATOM 483 OG1 THR A 33 -5.928 -5.990 -8.881 1.00 0.00 O ATOM 484 CG2 THR A 33 -4.466 -4.848 -10.425 1.00 0.00 C ATOM 0 H THR A 33 -3.033 -5.914 -8.807 1.00 0.00 H new ATOM 0 HA THR A 33 -4.200 -3.369 -7.863 1.00 0.00 H new ATOM 0 HB THR A 33 -6.010 -3.960 -9.216 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.535 -6.190 -9.624 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.139 -5.067 -11.254 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.961 -3.900 -10.609 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.725 -5.643 -10.339 1.00 0.00 H new ATOM 492 N ALA A 34 -5.501 -4.175 -5.861 1.00 0.00 N ATOM 493 CA ALA A 34 -6.110 -4.652 -4.593 1.00 0.00 C ATOM 494 C ALA A 34 -7.608 -4.373 -4.648 1.00 0.00 C ATOM 495 O ALA A 34 -8.063 -3.574 -5.437 1.00 0.00 O ATOM 496 CB ALA A 34 -5.495 -3.896 -3.416 1.00 0.00 C ATOM 0 H ALA A 34 -5.581 -3.172 -6.027 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.928 -5.719 -4.465 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.942 -4.246 -2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.420 -4.073 -3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.684 -2.829 -3.530 1.00 0.00 H new ATOM 502 N GLU A 35 -8.381 -5.016 -3.826 1.00 0.00 N ATOM 503 CA GLU A 35 -9.847 -4.763 -3.853 1.00 0.00 C ATOM 504 C GLU A 35 -10.475 -5.235 -2.547 1.00 0.00 C ATOM 505 O GLU A 35 -9.999 -6.152 -1.908 1.00 0.00 O ATOM 506 CB GLU A 35 -10.478 -5.518 -5.028 1.00 0.00 C ATOM 507 CG GLU A 35 -10.488 -7.018 -4.727 1.00 0.00 C ATOM 508 CD GLU A 35 -10.082 -7.794 -5.981 1.00 0.00 C ATOM 509 OE1 GLU A 35 -10.919 -7.950 -6.855 1.00 0.00 O ATOM 510 OE2 GLU A 35 -8.941 -8.221 -6.046 1.00 0.00 O ATOM 0 H GLU A 35 -8.066 -5.702 -3.140 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.025 -3.694 -3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -11.495 -5.164 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.917 -5.324 -5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.801 -7.240 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -11.481 -7.327 -4.401 1.00 0.00 H new ATOM 517 N PHE A 36 -11.555 -4.623 -2.158 1.00 0.00 N ATOM 518 CA PHE A 36 -12.243 -5.028 -0.917 1.00 0.00 C ATOM 519 C PHE A 36 -13.704 -4.648 -1.083 1.00 0.00 C ATOM 520 O PHE A 36 -14.047 -3.950 -2.006 1.00 0.00 O ATOM 521 CB PHE A 36 -11.652 -4.312 0.299 1.00 0.00 C ATOM 522 CG PHE A 36 -10.454 -3.458 -0.080 1.00 0.00 C ATOM 523 CD1 PHE A 36 -10.636 -2.297 -0.833 1.00 0.00 C ATOM 524 CD2 PHE A 36 -9.166 -3.821 0.345 1.00 0.00 C ATOM 525 CE1 PHE A 36 -9.542 -1.493 -1.166 1.00 0.00 C ATOM 526 CE2 PHE A 36 -8.064 -3.018 0.009 1.00 0.00 C ATOM 527 CZ PHE A 36 -8.249 -1.855 -0.743 1.00 0.00 C ATOM 0 H PHE A 36 -11.992 -3.849 -2.658 1.00 0.00 H new ATOM 0 HA PHE A 36 -12.125 -6.099 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -12.416 -3.684 0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -11.353 -5.048 1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -11.627 -2.018 -1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -9.023 -4.717 0.930 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.689 -0.595 -1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.073 -3.300 0.332 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.402 -1.235 -0.999 1.00 0.00 H new ATOM 537 N LYS A 37 -14.575 -5.099 -0.231 1.00 0.00 N ATOM 538 CA LYS A 37 -16.002 -4.738 -0.397 1.00 0.00 C ATOM 539 C LYS A 37 -16.622 -4.447 0.957 1.00 0.00 C ATOM 540 O LYS A 37 -15.944 -4.332 1.959 1.00 0.00 O ATOM 541 CB LYS A 37 -16.747 -5.883 -1.072 1.00 0.00 C ATOM 542 CG LYS A 37 -16.372 -7.195 -0.416 1.00 0.00 C ATOM 543 CD LYS A 37 -16.123 -8.260 -1.486 1.00 0.00 C ATOM 544 CE LYS A 37 -15.525 -9.508 -0.833 1.00 0.00 C ATOM 545 NZ LYS A 37 -14.328 -9.951 -1.602 1.00 0.00 N ATOM 0 H LYS A 37 -14.362 -5.697 0.567 1.00 0.00 H new ATOM 0 HA LYS A 37 -16.075 -3.847 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -17.823 -5.723 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -16.502 -5.913 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -15.478 -7.064 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -17.170 -7.518 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -17.057 -8.511 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.445 -7.874 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.247 -9.293 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.267 -10.306 -0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.923 -10.799 -1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.606 -10.173 -2.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.618 -9.191 -1.608 1.00 0.00 H new ATOM 559 N GLY A 38 -17.907 -4.295 0.982 1.00 0.00 N ATOM 560 CA GLY A 38 -18.590 -3.970 2.264 1.00 0.00 C ATOM 561 C GLY A 38 -18.441 -2.469 2.491 1.00 0.00 C ATOM 562 O GLY A 38 -17.475 -1.876 2.056 1.00 0.00 O ATOM 0 H GLY A 38 -18.520 -4.381 0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -19.643 -4.249 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.146 -4.529 3.088 1.00 0.00 H new ATOM 566 N THR A 39 -19.391 -1.844 3.135 1.00 0.00 N ATOM 567 CA THR A 39 -19.298 -0.369 3.342 1.00 0.00 C ATOM 568 C THR A 39 -18.998 0.282 1.986 1.00 0.00 C ATOM 569 O THR A 39 -18.791 -0.397 1.001 1.00 0.00 O ATOM 570 CB THR A 39 -18.202 -0.041 4.377 1.00 0.00 C ATOM 571 OG1 THR A 39 -18.441 1.251 4.917 1.00 0.00 O ATOM 572 CG2 THR A 39 -16.808 -0.068 3.738 1.00 0.00 C ATOM 0 H THR A 39 -20.223 -2.288 3.525 1.00 0.00 H new ATOM 0 HA THR A 39 -20.237 0.022 3.734 1.00 0.00 H new ATOM 0 HB THR A 39 -18.236 -0.796 5.163 1.00 0.00 H new ATOM 0 HG1 THR A 39 -18.877 1.165 5.790 1.00 0.00 H new ATOM 0 HG21 THR A 39 -16.057 0.167 4.493 1.00 0.00 H new ATOM 0 HG22 THR A 39 -16.614 -1.060 3.330 1.00 0.00 H new ATOM 0 HG23 THR A 39 -16.761 0.670 2.937 1.00 0.00 H new ATOM 580 N PHE A 40 -18.990 1.581 1.897 1.00 0.00 N ATOM 581 CA PHE A 40 -18.716 2.201 0.572 1.00 0.00 C ATOM 582 C PHE A 40 -17.338 2.864 0.556 1.00 0.00 C ATOM 583 O PHE A 40 -16.361 2.268 0.151 1.00 0.00 O ATOM 584 CB PHE A 40 -19.787 3.234 0.235 1.00 0.00 C ATOM 585 CG PHE A 40 -19.537 3.754 -1.161 1.00 0.00 C ATOM 586 CD1 PHE A 40 -18.706 4.864 -1.361 1.00 0.00 C ATOM 587 CD2 PHE A 40 -20.124 3.113 -2.258 1.00 0.00 C ATOM 588 CE1 PHE A 40 -18.463 5.331 -2.660 1.00 0.00 C ATOM 589 CE2 PHE A 40 -19.884 3.584 -3.555 1.00 0.00 C ATOM 590 CZ PHE A 40 -19.055 4.692 -3.755 1.00 0.00 C ATOM 0 H PHE A 40 -19.157 2.229 2.666 1.00 0.00 H new ATOM 0 HA PHE A 40 -18.733 1.411 -0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -20.778 2.785 0.299 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -19.761 4.053 0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -18.253 5.359 -0.515 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -20.762 2.255 -2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -17.819 6.184 -2.816 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -20.340 3.091 -4.401 1.00 0.00 H new ATOM 0 HZ PHE A 40 -18.871 5.055 -4.755 1.00 0.00 H new ATOM 600 N GLU A 41 -17.253 4.097 0.963 1.00 0.00 N ATOM 601 CA GLU A 41 -15.943 4.796 0.933 1.00 0.00 C ATOM 602 C GLU A 41 -15.070 4.355 2.111 1.00 0.00 C ATOM 603 O GLU A 41 -13.871 4.557 2.107 1.00 0.00 O ATOM 604 CB GLU A 41 -16.184 6.300 0.989 1.00 0.00 C ATOM 605 CG GLU A 41 -14.844 7.035 1.009 1.00 0.00 C ATOM 606 CD GLU A 41 -14.672 7.739 2.354 1.00 0.00 C ATOM 607 OE1 GLU A 41 -15.519 8.551 2.688 1.00 0.00 O ATOM 608 OE2 GLU A 41 -13.695 7.454 3.028 1.00 0.00 O ATOM 0 H GLU A 41 -18.034 4.650 1.315 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.419 4.542 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -16.771 6.617 0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -16.762 6.553 1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.028 6.331 0.848 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.803 7.762 0.198 1.00 0.00 H new ATOM 615 N LYS A 42 -15.642 3.744 3.112 1.00 0.00 N ATOM 616 CA LYS A 42 -14.810 3.290 4.252 1.00 0.00 C ATOM 617 C LYS A 42 -13.765 2.319 3.709 1.00 0.00 C ATOM 618 O LYS A 42 -12.655 2.234 4.196 1.00 0.00 O ATOM 619 CB LYS A 42 -15.683 2.592 5.296 1.00 0.00 C ATOM 620 CG LYS A 42 -15.767 3.463 6.550 1.00 0.00 C ATOM 621 CD LYS A 42 -17.228 3.608 6.980 1.00 0.00 C ATOM 622 CE LYS A 42 -17.407 3.025 8.383 1.00 0.00 C ATOM 623 NZ LYS A 42 -18.799 3.274 8.850 1.00 0.00 N ATOM 0 H LYS A 42 -16.639 3.543 3.187 1.00 0.00 H new ATOM 0 HA LYS A 42 -14.326 4.141 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -16.681 2.417 4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -15.264 1.617 5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -15.184 3.016 7.355 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -15.337 4.445 6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -17.518 4.659 6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -17.879 3.092 6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -17.202 1.955 8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.694 3.480 9.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -18.921 2.878 9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -18.979 4.298 8.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -19.470 2.820 8.198 1.00 0.00 H new ATOM 637 N ALA A 43 -14.118 1.605 2.676 1.00 0.00 N ATOM 638 CA ALA A 43 -13.164 0.652 2.056 1.00 0.00 C ATOM 639 C ALA A 43 -12.172 1.452 1.212 1.00 0.00 C ATOM 640 O ALA A 43 -11.041 1.056 1.026 1.00 0.00 O ATOM 641 CB ALA A 43 -13.938 -0.329 1.176 1.00 0.00 C ATOM 0 H ALA A 43 -15.036 1.644 2.233 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.626 0.089 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -13.243 -1.032 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -14.657 -0.875 1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.466 0.220 0.396 1.00 0.00 H new ATOM 647 N THR A 44 -12.587 2.591 0.721 1.00 0.00 N ATOM 648 CA THR A 44 -11.663 3.439 -0.084 1.00 0.00 C ATOM 649 C THR A 44 -10.538 3.915 0.841 1.00 0.00 C ATOM 650 O THR A 44 -9.396 4.032 0.444 1.00 0.00 O ATOM 651 CB THR A 44 -12.441 4.634 -0.660 1.00 0.00 C ATOM 652 OG1 THR A 44 -12.988 4.270 -1.919 1.00 0.00 O ATOM 653 CG2 THR A 44 -11.521 5.847 -0.840 1.00 0.00 C ATOM 0 H THR A 44 -13.526 2.969 0.844 1.00 0.00 H new ATOM 0 HA THR A 44 -11.239 2.878 -0.917 1.00 0.00 H new ATOM 0 HB THR A 44 -13.237 4.901 0.035 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.859 4.704 -2.035 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.093 6.680 -1.249 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.103 6.133 0.125 1.00 0.00 H new ATOM 0 HG23 THR A 44 -10.712 5.592 -1.525 1.00 0.00 H new ATOM 661 N SER A 45 -10.858 4.164 2.084 1.00 0.00 N ATOM 662 CA SER A 45 -9.815 4.602 3.054 1.00 0.00 C ATOM 663 C SER A 45 -8.987 3.382 3.443 1.00 0.00 C ATOM 664 O SER A 45 -7.777 3.421 3.441 1.00 0.00 O ATOM 665 CB SER A 45 -10.484 5.189 4.298 1.00 0.00 C ATOM 666 OG SER A 45 -9.493 5.460 5.280 1.00 0.00 O ATOM 0 H SER A 45 -11.799 4.082 2.469 1.00 0.00 H new ATOM 0 HA SER A 45 -9.177 5.364 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.017 6.104 4.041 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.222 4.490 4.692 1.00 0.00 H new ATOM 0 HG SER A 45 -9.918 5.838 6.078 1.00 0.00 H new ATOM 672 N GLU A 46 -9.629 2.287 3.753 1.00 0.00 N ATOM 673 CA GLU A 46 -8.863 1.064 4.106 1.00 0.00 C ATOM 674 C GLU A 46 -7.961 0.727 2.925 1.00 0.00 C ATOM 675 O GLU A 46 -6.925 0.112 3.068 1.00 0.00 O ATOM 676 CB GLU A 46 -9.823 -0.090 4.369 1.00 0.00 C ATOM 677 CG GLU A 46 -9.687 -0.550 5.821 1.00 0.00 C ATOM 678 CD GLU A 46 -10.580 -1.770 6.054 1.00 0.00 C ATOM 679 OE1 GLU A 46 -11.786 -1.594 6.110 1.00 0.00 O ATOM 680 OE2 GLU A 46 -10.043 -2.859 6.173 1.00 0.00 O ATOM 0 H GLU A 46 -10.644 2.190 3.776 1.00 0.00 H new ATOM 0 HA GLU A 46 -8.270 1.230 5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.848 0.224 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.607 -0.917 3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.648 -0.799 6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.971 0.256 6.497 1.00 0.00 H new ATOM 687 N ALA A 47 -8.349 1.158 1.755 1.00 0.00 N ATOM 688 CA ALA A 47 -7.522 0.902 0.548 1.00 0.00 C ATOM 689 C ALA A 47 -6.374 1.903 0.551 1.00 0.00 C ATOM 690 O ALA A 47 -5.248 1.587 0.220 1.00 0.00 O ATOM 691 CB ALA A 47 -8.372 1.107 -0.709 1.00 0.00 C ATOM 0 H ALA A 47 -9.209 1.679 1.586 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.142 -0.120 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.764 0.919 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -9.215 0.417 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -8.743 2.132 -0.735 1.00 0.00 H new ATOM 697 N TYR A 48 -6.658 3.114 0.941 1.00 0.00 N ATOM 698 CA TYR A 48 -5.602 4.149 0.990 1.00 0.00 C ATOM 699 C TYR A 48 -4.516 3.683 1.953 1.00 0.00 C ATOM 700 O TYR A 48 -3.342 3.929 1.759 1.00 0.00 O ATOM 701 CB TYR A 48 -6.215 5.464 1.467 1.00 0.00 C ATOM 702 CG TYR A 48 -5.621 6.610 0.684 1.00 0.00 C ATOM 703 CD1 TYR A 48 -4.340 7.083 0.992 1.00 0.00 C ATOM 704 CD2 TYR A 48 -6.353 7.199 -0.353 1.00 0.00 C ATOM 705 CE1 TYR A 48 -3.791 8.146 0.263 1.00 0.00 C ATOM 706 CE2 TYR A 48 -5.806 8.261 -1.082 1.00 0.00 C ATOM 707 CZ TYR A 48 -4.524 8.734 -0.774 1.00 0.00 C ATOM 708 OH TYR A 48 -3.982 9.780 -1.493 1.00 0.00 O ATOM 0 H TYR A 48 -7.585 3.428 1.229 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.166 4.305 0.003 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -7.297 5.442 1.336 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -6.026 5.601 2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.775 6.628 1.792 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.341 6.834 -0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.803 8.511 0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.372 8.716 -1.882 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.007 9.689 -1.518 1.00 0.00 H new ATOM 718 N ALA A 49 -4.908 2.982 2.975 1.00 0.00 N ATOM 719 CA ALA A 49 -3.921 2.452 3.952 1.00 0.00 C ATOM 720 C ALA A 49 -3.316 1.174 3.377 1.00 0.00 C ATOM 721 O ALA A 49 -2.177 0.841 3.638 1.00 0.00 O ATOM 722 CB ALA A 49 -4.618 2.140 5.278 1.00 0.00 C ATOM 0 H ALA A 49 -5.880 2.751 3.178 1.00 0.00 H new ATOM 0 HA ALA A 49 -3.140 3.191 4.133 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -3.889 1.752 5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -5.065 3.050 5.677 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.397 1.395 5.113 1.00 0.00 H new ATOM 728 N TYR A 50 -4.070 0.461 2.579 1.00 0.00 N ATOM 729 CA TYR A 50 -3.543 -0.784 1.969 1.00 0.00 C ATOM 730 C TYR A 50 -2.249 -0.441 1.232 1.00 0.00 C ATOM 731 O TYR A 50 -1.230 -1.081 1.403 1.00 0.00 O ATOM 732 CB TYR A 50 -4.591 -1.319 0.995 1.00 0.00 C ATOM 733 CG TYR A 50 -4.400 -2.799 0.779 1.00 0.00 C ATOM 734 CD1 TYR A 50 -4.109 -3.638 1.862 1.00 0.00 C ATOM 735 CD2 TYR A 50 -4.530 -3.334 -0.506 1.00 0.00 C ATOM 736 CE1 TYR A 50 -3.947 -5.013 1.656 1.00 0.00 C ATOM 737 CE2 TYR A 50 -4.368 -4.705 -0.712 1.00 0.00 C ATOM 738 CZ TYR A 50 -4.077 -5.546 0.368 1.00 0.00 C ATOM 739 OH TYR A 50 -3.920 -6.900 0.162 1.00 0.00 O ATOM 0 H TYR A 50 -5.031 0.693 2.327 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.336 -1.543 2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.591 -1.128 1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -4.514 -0.793 0.043 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.010 -3.225 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.756 -2.686 -1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.722 -5.662 2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.467 -5.117 -1.705 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.044 -7.103 -0.789 1.00 0.00 H new ATOM 749 N ALA A 51 -2.285 0.586 0.429 1.00 0.00 N ATOM 750 CA ALA A 51 -1.061 1.010 -0.311 1.00 0.00 C ATOM 751 C ALA A 51 -0.027 1.537 0.687 1.00 0.00 C ATOM 752 O ALA A 51 1.155 1.289 0.560 1.00 0.00 O ATOM 753 CB ALA A 51 -1.426 2.122 -1.295 1.00 0.00 C ATOM 0 H ALA A 51 -3.114 1.154 0.252 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.647 0.161 -0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.534 2.435 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -2.170 1.753 -2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.835 2.972 -0.748 1.00 0.00 H new ATOM 759 N ASP A 52 -0.466 2.266 1.676 1.00 0.00 N ATOM 760 CA ASP A 52 0.488 2.815 2.680 1.00 0.00 C ATOM 761 C ASP A 52 0.864 1.725 3.687 1.00 0.00 C ATOM 762 O ASP A 52 1.640 1.949 4.594 1.00 0.00 O ATOM 763 CB ASP A 52 -0.166 3.985 3.415 1.00 0.00 C ATOM 764 CG ASP A 52 0.869 5.091 3.640 1.00 0.00 C ATOM 765 OD1 ASP A 52 2.048 4.777 3.660 1.00 0.00 O ATOM 766 OD2 ASP A 52 0.463 6.232 3.791 1.00 0.00 O ATOM 0 H ASP A 52 -1.445 2.505 1.832 1.00 0.00 H new ATOM 0 HA ASP A 52 1.388 3.160 2.171 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.004 4.370 2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.568 3.649 4.371 1.00 0.00 H new ATOM 771 N THR A 53 0.321 0.548 3.536 1.00 0.00 N ATOM 772 CA THR A 53 0.656 -0.547 4.490 1.00 0.00 C ATOM 773 C THR A 53 2.116 -0.964 4.280 1.00 0.00 C ATOM 774 O THR A 53 2.834 -1.249 5.217 1.00 0.00 O ATOM 775 CB THR A 53 -0.304 -1.732 4.262 1.00 0.00 C ATOM 776 OG1 THR A 53 -0.656 -2.289 5.519 1.00 0.00 O ATOM 777 CG2 THR A 53 0.345 -2.817 3.391 1.00 0.00 C ATOM 0 H THR A 53 -0.337 0.298 2.798 1.00 0.00 H new ATOM 0 HA THR A 53 0.539 -0.207 5.519 1.00 0.00 H new ATOM 0 HB THR A 53 -1.190 -1.365 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.268 -3.042 5.383 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.358 -3.638 3.249 1.00 0.00 H new ATOM 0 HG22 THR A 53 0.610 -2.395 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 53 1.244 -3.189 3.883 1.00 0.00 H new ATOM 785 N LEU A 54 2.559 -0.989 3.052 1.00 0.00 N ATOM 786 CA LEU A 54 3.971 -1.373 2.771 1.00 0.00 C ATOM 787 C LEU A 54 4.896 -0.256 3.252 1.00 0.00 C ATOM 788 O LEU A 54 5.719 -0.449 4.126 1.00 0.00 O ATOM 789 CB LEU A 54 4.149 -1.570 1.263 1.00 0.00 C ATOM 790 CG LEU A 54 4.437 -3.040 0.964 1.00 0.00 C ATOM 791 CD1 LEU A 54 3.276 -3.634 0.163 1.00 0.00 C ATOM 792 CD2 LEU A 54 5.728 -3.147 0.148 1.00 0.00 C ATOM 0 H LEU A 54 2.002 -0.759 2.229 1.00 0.00 H new ATOM 0 HA LEU A 54 4.215 -2.300 3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.249 -1.252 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.967 -0.948 0.900 1.00 0.00 H new ATOM 0 HG LEU A 54 4.550 -3.588 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.481 -4.683 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.356 -3.554 0.742 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.163 -3.088 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.937 -4.195 -0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.613 -2.600 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.555 -2.722 0.717 1.00 0.00 H new ATOM 804 N LYS A 55 4.757 0.915 2.694 1.00 0.00 N ATOM 805 CA LYS A 55 5.619 2.056 3.119 1.00 0.00 C ATOM 806 C LYS A 55 7.064 1.582 3.315 1.00 0.00 C ATOM 807 O LYS A 55 7.814 2.155 4.081 1.00 0.00 O ATOM 808 CB LYS A 55 5.090 2.623 4.439 1.00 0.00 C ATOM 809 CG LYS A 55 5.063 4.151 4.364 1.00 0.00 C ATOM 810 CD LYS A 55 6.465 4.669 4.032 1.00 0.00 C ATOM 811 CE LYS A 55 6.363 6.074 3.436 1.00 0.00 C ATOM 812 NZ LYS A 55 7.253 6.173 2.246 1.00 0.00 N ATOM 0 H LYS A 55 4.082 1.132 1.960 1.00 0.00 H new ATOM 0 HA LYS A 55 5.598 2.826 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.089 2.240 4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.723 2.300 5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.354 4.476 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.725 4.567 5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.080 4.688 4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.954 3.998 3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.332 6.286 3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.648 6.818 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.185 7.128 1.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.236 5.988 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.961 5.473 1.535 1.00 0.00 H new ATOM 826 N LYS A 56 7.463 0.547 2.629 1.00 0.00 N ATOM 827 CA LYS A 56 8.860 0.048 2.778 1.00 0.00 C ATOM 828 C LYS A 56 9.830 1.060 2.164 1.00 0.00 C ATOM 829 O LYS A 56 10.560 1.737 2.858 1.00 0.00 O ATOM 830 CB LYS A 56 8.999 -1.292 2.052 1.00 0.00 C ATOM 831 CG LYS A 56 10.093 -2.126 2.721 1.00 0.00 C ATOM 832 CD LYS A 56 10.404 -3.346 1.853 1.00 0.00 C ATOM 833 CE LYS A 56 11.354 -4.279 2.604 1.00 0.00 C ATOM 834 NZ LYS A 56 12.188 -5.030 1.623 1.00 0.00 N ATOM 0 H LYS A 56 6.883 0.025 1.972 1.00 0.00 H new ATOM 0 HA LYS A 56 9.090 -0.082 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.051 -1.830 2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 56 9.245 -1.125 1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.992 -1.525 2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.769 -2.444 3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.483 -3.872 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.856 -3.031 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.992 -3.704 3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.786 -4.974 3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.835 -5.665 2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.572 -5.590 1.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.740 -4.359 1.051 1.00 0.00 H new ATOM 848 N ASP A 57 9.836 1.168 0.864 1.00 0.00 N ATOM 849 CA ASP A 57 10.748 2.136 0.192 1.00 0.00 C ATOM 850 C ASP A 57 10.085 2.616 -1.098 1.00 0.00 C ATOM 851 O ASP A 57 10.736 2.889 -2.087 1.00 0.00 O ATOM 852 CB ASP A 57 12.075 1.450 -0.136 1.00 0.00 C ATOM 853 CG ASP A 57 13.228 2.417 0.143 1.00 0.00 C ATOM 854 OD1 ASP A 57 13.256 3.467 -0.475 1.00 0.00 O ATOM 855 OD2 ASP A 57 14.063 2.088 0.971 1.00 0.00 O ATOM 0 H ASP A 57 9.245 0.624 0.235 1.00 0.00 H new ATOM 0 HA ASP A 57 10.941 2.984 0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 57 12.189 0.547 0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 57 12.089 1.141 -1.181 1.00 0.00 H new ATOM 860 N ASN A 58 8.787 2.707 -1.087 1.00 0.00 N ATOM 861 CA ASN A 58 8.048 3.154 -2.295 1.00 0.00 C ATOM 862 C ASN A 58 8.117 4.683 -2.406 1.00 0.00 C ATOM 863 O ASN A 58 8.664 5.214 -3.352 1.00 0.00 O ATOM 864 CB ASN A 58 6.602 2.689 -2.182 1.00 0.00 C ATOM 865 CG ASN A 58 6.556 1.330 -1.479 1.00 0.00 C ATOM 866 OD1 ASN A 58 7.041 0.345 -2.002 1.00 0.00 O ATOM 867 ND2 ASN A 58 5.996 1.233 -0.304 1.00 0.00 N ATOM 0 H ASN A 58 8.200 2.488 -0.282 1.00 0.00 H new ATOM 0 HA ASN A 58 8.495 2.725 -3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.017 3.419 -1.623 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.155 2.613 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.966 0.332 0.174 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.589 2.058 0.136 1.00 0.00 H new ATOM 874 N GLY A 59 7.589 5.401 -1.446 1.00 0.00 N ATOM 875 CA GLY A 59 7.662 6.893 -1.515 1.00 0.00 C ATOM 876 C GLY A 59 6.264 7.501 -1.634 1.00 0.00 C ATOM 877 O GLY A 59 6.099 8.604 -2.116 1.00 0.00 O ATOM 0 H GLY A 59 7.115 5.024 -0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 59 8.156 7.279 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.268 7.193 -2.370 1.00 0.00 H new ATOM 881 N GLU A 60 5.265 6.793 -1.207 1.00 0.00 N ATOM 882 CA GLU A 60 3.874 7.320 -1.296 1.00 0.00 C ATOM 883 C GLU A 60 3.417 7.278 -2.750 1.00 0.00 C ATOM 884 O GLU A 60 4.183 6.989 -3.644 1.00 0.00 O ATOM 885 CB GLU A 60 3.812 8.757 -0.776 1.00 0.00 C ATOM 886 CG GLU A 60 4.502 8.839 0.588 1.00 0.00 C ATOM 887 CD GLU A 60 3.668 9.706 1.535 1.00 0.00 C ATOM 888 OE1 GLU A 60 3.703 10.916 1.384 1.00 0.00 O ATOM 889 OE2 GLU A 60 3.011 9.146 2.396 1.00 0.00 O ATOM 0 H GLU A 60 5.348 5.863 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 60 3.218 6.702 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.297 9.431 -1.482 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.774 9.079 -0.690 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.623 7.840 1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.501 9.261 0.477 1.00 0.00 H new ATOM 896 N TYR A 61 2.164 7.542 -2.985 1.00 0.00 N ATOM 897 CA TYR A 61 1.634 7.487 -4.381 1.00 0.00 C ATOM 898 C TYR A 61 0.576 8.564 -4.611 1.00 0.00 C ATOM 899 O TYR A 61 0.058 9.163 -3.690 1.00 0.00 O ATOM 900 CB TYR A 61 0.953 6.141 -4.591 1.00 0.00 C ATOM 901 CG TYR A 61 0.275 5.745 -3.314 1.00 0.00 C ATOM 902 CD1 TYR A 61 -1.040 6.139 -3.061 1.00 0.00 C ATOM 903 CD2 TYR A 61 0.977 4.991 -2.377 1.00 0.00 C ATOM 904 CE1 TYR A 61 -1.654 5.774 -1.860 1.00 0.00 C ATOM 905 CE2 TYR A 61 0.372 4.622 -1.182 1.00 0.00 C ATOM 906 CZ TYR A 61 -0.947 5.014 -0.916 1.00 0.00 C ATOM 907 OH TYR A 61 -1.549 4.655 0.272 1.00 0.00 O ATOM 0 H TYR A 61 1.480 7.794 -2.272 1.00 0.00 H new ATOM 0 HA TYR A 61 2.468 7.637 -5.067 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.226 6.207 -5.401 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.685 5.387 -4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -1.581 6.724 -3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.995 4.692 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -2.671 6.076 -1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.917 4.034 -0.459 1.00 0.00 H new ATOM 0 HH TYR A 61 -2.522 4.650 0.157 1.00 0.00 H new ATOM 917 N THR A 62 0.218 8.757 -5.851 1.00 0.00 N ATOM 918 CA THR A 62 -0.849 9.731 -6.196 1.00 0.00 C ATOM 919 C THR A 62 -2.096 8.912 -6.530 1.00 0.00 C ATOM 920 O THR A 62 -2.133 8.202 -7.515 1.00 0.00 O ATOM 921 CB THR A 62 -0.427 10.551 -7.416 1.00 0.00 C ATOM 922 OG1 THR A 62 0.848 11.129 -7.179 1.00 0.00 O ATOM 923 CG2 THR A 62 -1.453 11.656 -7.672 1.00 0.00 C ATOM 0 H THR A 62 0.628 8.272 -6.650 1.00 0.00 H new ATOM 0 HA THR A 62 -1.037 10.420 -5.372 1.00 0.00 H new ATOM 0 HB THR A 62 -0.374 9.901 -8.289 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.120 11.653 -7.961 1.00 0.00 H new ATOM 0 HG21 THR A 62 -1.150 12.239 -8.542 1.00 0.00 H new ATOM 0 HG22 THR A 62 -2.430 11.210 -7.857 1.00 0.00 H new ATOM 0 HG23 THR A 62 -1.511 12.308 -6.800 1.00 0.00 H new ATOM 931 N VAL A 63 -3.101 8.964 -5.704 1.00 0.00 N ATOM 932 CA VAL A 63 -4.315 8.140 -5.966 1.00 0.00 C ATOM 933 C VAL A 63 -5.193 8.787 -7.037 1.00 0.00 C ATOM 934 O VAL A 63 -5.560 9.941 -6.949 1.00 0.00 O ATOM 935 CB VAL A 63 -5.114 8.002 -4.670 1.00 0.00 C ATOM 936 CG1 VAL A 63 -5.674 9.367 -4.266 1.00 0.00 C ATOM 937 CG2 VAL A 63 -6.268 7.021 -4.883 1.00 0.00 C ATOM 0 H VAL A 63 -3.136 9.538 -4.862 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.002 7.159 -6.324 1.00 0.00 H new ATOM 0 HB VAL A 63 -4.461 7.629 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.244 9.268 -3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.852 10.066 -4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.326 9.741 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -6.837 6.923 -3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -6.920 7.393 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -5.870 6.047 -5.169 1.00 0.00 H new ATOM 947 N ASP A 64 -5.545 8.035 -8.045 1.00 0.00 N ATOM 948 CA ASP A 64 -6.415 8.588 -9.116 1.00 0.00 C ATOM 949 C ASP A 64 -7.868 8.305 -8.760 1.00 0.00 C ATOM 950 O ASP A 64 -8.277 7.171 -8.605 1.00 0.00 O ATOM 951 CB ASP A 64 -6.088 7.937 -10.459 1.00 0.00 C ATOM 952 CG ASP A 64 -5.991 6.422 -10.296 1.00 0.00 C ATOM 953 OD1 ASP A 64 -4.902 5.948 -10.026 1.00 0.00 O ATOM 954 OD2 ASP A 64 -7.004 5.763 -10.454 1.00 0.00 O ATOM 0 H ASP A 64 -5.266 7.062 -8.171 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.246 9.662 -9.198 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -6.859 8.184 -11.189 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -5.147 8.331 -10.844 1.00 0.00 H new ATOM 959 N VAL A 65 -8.645 9.331 -8.621 1.00 0.00 N ATOM 960 CA VAL A 65 -10.077 9.141 -8.262 1.00 0.00 C ATOM 961 C VAL A 65 -10.911 8.944 -9.529 1.00 0.00 C ATOM 962 O VAL A 65 -11.072 9.845 -10.328 1.00 0.00 O ATOM 963 CB VAL A 65 -10.573 10.375 -7.504 1.00 0.00 C ATOM 964 CG1 VAL A 65 -12.085 10.275 -7.289 1.00 0.00 C ATOM 965 CG2 VAL A 65 -9.869 10.450 -6.146 1.00 0.00 C ATOM 0 H VAL A 65 -8.353 10.301 -8.740 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.179 8.258 -7.632 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.351 11.271 -8.084 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.435 11.155 -6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.587 10.219 -8.255 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.312 9.380 -6.710 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -10.219 11.328 -5.603 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.094 9.553 -5.570 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.792 10.523 -6.298 1.00 0.00 H new ATOM 975 N ALA A 66 -11.450 7.769 -9.714 1.00 0.00 N ATOM 976 CA ALA A 66 -12.282 7.508 -10.923 1.00 0.00 C ATOM 977 C ALA A 66 -13.358 6.475 -10.584 1.00 0.00 C ATOM 978 O ALA A 66 -13.277 5.789 -9.586 1.00 0.00 O ATOM 979 CB ALA A 66 -11.396 6.970 -12.046 1.00 0.00 C ATOM 0 H ALA A 66 -11.350 6.977 -9.079 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.755 8.435 -11.247 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -12.005 6.779 -12.930 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -10.627 7.704 -12.286 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -10.923 6.042 -11.724 1.00 0.00 H new ATOM 985 N ASP A 67 -14.369 6.358 -11.401 1.00 0.00 N ATOM 986 CA ASP A 67 -15.444 5.371 -11.111 1.00 0.00 C ATOM 987 C ASP A 67 -16.198 5.801 -9.856 1.00 0.00 C ATOM 988 O ASP A 67 -16.584 4.986 -9.043 1.00 0.00 O ATOM 989 CB ASP A 67 -14.833 3.996 -10.889 1.00 0.00 C ATOM 990 CG ASP A 67 -15.783 2.921 -11.423 1.00 0.00 C ATOM 991 OD1 ASP A 67 -16.779 2.661 -10.768 1.00 0.00 O ATOM 992 OD2 ASP A 67 -15.499 2.378 -12.477 1.00 0.00 O ATOM 0 H ASP A 67 -14.496 6.902 -12.254 1.00 0.00 H new ATOM 0 HA ASP A 67 -16.132 5.326 -11.955 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.870 3.929 -11.395 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -14.647 3.837 -9.827 1.00 0.00 H new ATOM 997 N LYS A 68 -16.402 7.081 -9.688 1.00 0.00 N ATOM 998 CA LYS A 68 -17.126 7.571 -8.481 1.00 0.00 C ATOM 999 C LYS A 68 -16.213 7.438 -7.264 1.00 0.00 C ATOM 1000 O LYS A 68 -16.615 6.950 -6.226 1.00 0.00 O ATOM 1001 CB LYS A 68 -18.388 6.732 -8.266 1.00 0.00 C ATOM 1002 CG LYS A 68 -19.302 7.428 -7.258 1.00 0.00 C ATOM 1003 CD LYS A 68 -20.752 7.335 -7.742 1.00 0.00 C ATOM 1004 CE LYS A 68 -21.574 8.472 -7.128 1.00 0.00 C ATOM 1005 NZ LYS A 68 -22.607 7.904 -6.214 1.00 0.00 N ATOM 0 H LYS A 68 -16.098 7.808 -10.336 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.407 8.615 -8.619 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -18.911 6.595 -9.212 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -18.120 5.740 -7.904 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -19.203 6.962 -6.278 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -19.010 8.472 -7.145 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.787 7.394 -8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -21.178 6.372 -7.461 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -20.922 9.151 -6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -22.051 9.056 -7.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -23.165 8.677 -5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -23.236 7.273 -6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -22.141 7.366 -5.456 1.00 0.00 H new ATOM 1019 N GLY A 69 -14.982 7.863 -7.386 1.00 0.00 N ATOM 1020 CA GLY A 69 -14.038 7.751 -6.238 1.00 0.00 C ATOM 1021 C GLY A 69 -14.206 6.374 -5.602 1.00 0.00 C ATOM 1022 O GLY A 69 -14.230 6.233 -4.396 1.00 0.00 O ATOM 0 H GLY A 69 -14.592 8.282 -8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -13.011 7.888 -6.578 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -14.239 8.533 -5.506 1.00 0.00 H new ATOM 1026 N TYR A 70 -14.346 5.357 -6.408 1.00 0.00 N ATOM 1027 CA TYR A 70 -14.539 3.999 -5.862 1.00 0.00 C ATOM 1028 C TYR A 70 -13.393 3.096 -6.317 1.00 0.00 C ATOM 1029 O TYR A 70 -12.815 2.368 -5.535 1.00 0.00 O ATOM 1030 CB TYR A 70 -15.864 3.456 -6.373 1.00 0.00 C ATOM 1031 CG TYR A 70 -16.590 2.754 -5.256 1.00 0.00 C ATOM 1032 CD1 TYR A 70 -16.609 3.319 -3.974 1.00 0.00 C ATOM 1033 CD2 TYR A 70 -17.247 1.546 -5.499 1.00 0.00 C ATOM 1034 CE1 TYR A 70 -17.284 2.673 -2.934 1.00 0.00 C ATOM 1035 CE2 TYR A 70 -17.924 0.898 -4.461 1.00 0.00 C ATOM 1036 CZ TYR A 70 -17.942 1.460 -3.179 1.00 0.00 C ATOM 1037 OH TYR A 70 -18.608 0.815 -2.159 1.00 0.00 O ATOM 0 H TYR A 70 -14.334 5.417 -7.426 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.549 4.030 -4.772 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -16.476 4.270 -6.762 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -15.691 2.765 -7.198 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -16.102 4.254 -3.789 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -17.232 1.112 -6.488 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -17.298 3.107 -1.945 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -18.433 -0.036 -4.648 1.00 0.00 H new ATOM 0 HH TYR A 70 -19.404 1.330 -1.910 1.00 0.00 H new ATOM 1047 N THR A 71 -13.053 3.144 -7.575 1.00 0.00 N ATOM 1048 CA THR A 71 -11.936 2.295 -8.075 1.00 0.00 C ATOM 1049 C THR A 71 -10.654 3.120 -8.070 1.00 0.00 C ATOM 1050 O THR A 71 -10.016 3.320 -9.085 1.00 0.00 O ATOM 1051 CB THR A 71 -12.244 1.827 -9.497 1.00 0.00 C ATOM 1052 OG1 THR A 71 -13.645 1.632 -9.636 1.00 0.00 O ATOM 1053 CG2 THR A 71 -11.514 0.515 -9.773 1.00 0.00 C ATOM 0 H THR A 71 -13.500 3.733 -8.277 1.00 0.00 H new ATOM 0 HA THR A 71 -11.816 1.422 -7.434 1.00 0.00 H new ATOM 0 HB THR A 71 -11.910 2.581 -10.209 1.00 0.00 H new ATOM 0 HG1 THR A 71 -13.830 1.185 -10.488 1.00 0.00 H new ATOM 0 HG21 THR A 71 -11.734 0.182 -10.787 1.00 0.00 H new ATOM 0 HG22 THR A 71 -10.440 0.667 -9.666 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.846 -0.242 -9.063 1.00 0.00 H new ATOM 1061 N LEU A 72 -10.290 3.612 -6.925 1.00 0.00 N ATOM 1062 CA LEU A 72 -9.064 4.444 -6.810 1.00 0.00 C ATOM 1063 C LEU A 72 -7.812 3.611 -7.099 1.00 0.00 C ATOM 1064 O LEU A 72 -7.479 2.700 -6.369 1.00 0.00 O ATOM 1065 CB LEU A 72 -8.982 4.985 -5.385 1.00 0.00 C ATOM 1066 CG LEU A 72 -9.196 3.834 -4.400 1.00 0.00 C ATOM 1067 CD1 LEU A 72 -7.881 3.523 -3.684 1.00 0.00 C ATOM 1068 CD2 LEU A 72 -10.246 4.243 -3.369 1.00 0.00 C ATOM 0 H LEU A 72 -10.796 3.472 -6.051 1.00 0.00 H new ATOM 0 HA LEU A 72 -9.114 5.257 -7.534 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -8.011 5.450 -5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -9.737 5.757 -5.232 1.00 0.00 H new ATOM 0 HG LEU A 72 -9.534 2.950 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -8.034 2.703 -2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -7.126 3.238 -4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -7.544 4.406 -3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -10.402 3.426 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -9.902 5.126 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -11.184 4.470 -3.875 1.00 0.00 H new ATOM 1080 N ASN A 73 -7.098 3.940 -8.139 1.00 0.00 N ATOM 1081 CA ASN A 73 -5.845 3.195 -8.451 1.00 0.00 C ATOM 1082 C ASN A 73 -4.686 3.953 -7.816 1.00 0.00 C ATOM 1083 O ASN A 73 -4.615 5.160 -7.880 1.00 0.00 O ATOM 1084 CB ASN A 73 -5.654 3.098 -9.960 1.00 0.00 C ATOM 1085 CG ASN A 73 -6.744 2.203 -10.545 1.00 0.00 C ATOM 1086 OD1 ASN A 73 -6.512 1.045 -10.831 1.00 0.00 O ATOM 1087 ND2 ASN A 73 -7.934 2.698 -10.733 1.00 0.00 N ATOM 0 H ASN A 73 -7.328 4.693 -8.787 1.00 0.00 H new ATOM 0 HA ASN A 73 -5.895 2.180 -8.055 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -5.701 4.090 -10.409 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -4.669 2.690 -10.189 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -8.674 2.113 -11.121 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -8.126 3.670 -10.492 1.00 0.00 H new ATOM 1094 N ILE A 74 -3.797 3.270 -7.170 1.00 0.00 N ATOM 1095 CA ILE A 74 -2.680 3.985 -6.507 1.00 0.00 C ATOM 1096 C ILE A 74 -1.413 3.886 -7.364 1.00 0.00 C ATOM 1097 O ILE A 74 -1.144 2.877 -7.985 1.00 0.00 O ATOM 1098 CB ILE A 74 -2.449 3.356 -5.130 1.00 0.00 C ATOM 1099 CG1 ILE A 74 -3.492 3.905 -4.153 1.00 0.00 C ATOM 1100 CG2 ILE A 74 -1.050 3.698 -4.628 1.00 0.00 C ATOM 1101 CD1 ILE A 74 -4.032 2.770 -3.281 1.00 0.00 C ATOM 0 H ILE A 74 -3.792 2.255 -7.071 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.927 5.040 -6.389 1.00 0.00 H new ATOM 0 HB ILE A 74 -2.542 2.273 -5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -3.046 4.677 -3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -4.308 4.373 -4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -0.895 3.247 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -0.308 3.312 -5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -0.946 4.780 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -4.774 3.166 -2.587 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.495 2.013 -3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -3.213 2.322 -2.719 1.00 0.00 H new ATOM 1113 N LYS A 75 -0.635 4.936 -7.396 1.00 0.00 N ATOM 1114 CA LYS A 75 0.615 4.928 -8.206 1.00 0.00 C ATOM 1115 C LYS A 75 1.749 5.560 -7.394 1.00 0.00 C ATOM 1116 O LYS A 75 1.890 6.763 -7.344 1.00 0.00 O ATOM 1117 CB LYS A 75 0.389 5.739 -9.477 1.00 0.00 C ATOM 1118 CG LYS A 75 1.202 5.137 -10.623 1.00 0.00 C ATOM 1119 CD LYS A 75 0.296 4.243 -11.472 1.00 0.00 C ATOM 1120 CE LYS A 75 0.252 4.769 -12.908 1.00 0.00 C ATOM 1121 NZ LYS A 75 -0.930 4.192 -13.610 1.00 0.00 N ATOM 0 H LYS A 75 -0.815 5.804 -6.891 1.00 0.00 H new ATOM 0 HA LYS A 75 0.881 3.903 -8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -0.670 5.744 -9.733 1.00 0.00 H new ATOM 0 HB3 LYS A 75 0.683 6.776 -9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 75 1.628 5.930 -11.237 1.00 0.00 H new ATOM 0 HG3 LYS A 75 2.036 4.557 -10.227 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.667 3.218 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.709 4.223 -11.051 1.00 0.00 H new ATOM 0 HE2 LYS A 75 0.193 5.857 -12.907 1.00 0.00 H new ATOM 0 HE3 LYS A 75 1.168 4.500 -13.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -0.962 4.548 -14.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -0.854 3.155 -13.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -1.799 4.470 -13.112 1.00 0.00 H new ATOM 1135 N PHE A 76 2.557 4.760 -6.755 1.00 0.00 N ATOM 1136 CA PHE A 76 3.673 5.323 -5.944 1.00 0.00 C ATOM 1137 C PHE A 76 4.544 6.217 -6.826 1.00 0.00 C ATOM 1138 O PHE A 76 4.340 6.317 -8.019 1.00 0.00 O ATOM 1139 CB PHE A 76 4.511 4.185 -5.358 1.00 0.00 C ATOM 1140 CG PHE A 76 3.757 3.488 -4.248 1.00 0.00 C ATOM 1141 CD1 PHE A 76 2.716 2.600 -4.545 1.00 0.00 C ATOM 1142 CD2 PHE A 76 4.120 3.718 -2.916 1.00 0.00 C ATOM 1143 CE1 PHE A 76 2.040 1.943 -3.509 1.00 0.00 C ATOM 1144 CE2 PHE A 76 3.443 3.063 -1.881 1.00 0.00 C ATOM 1145 CZ PHE A 76 2.403 2.174 -2.177 1.00 0.00 C ATOM 0 H PHE A 76 2.493 3.742 -6.759 1.00 0.00 H new ATOM 0 HA PHE A 76 3.265 5.917 -5.126 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.761 3.469 -6.141 1.00 0.00 H new ATOM 0 HB3 PHE A 76 5.452 4.579 -4.974 1.00 0.00 H new ATOM 0 HD1 PHE A 76 2.434 2.422 -5.572 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.924 4.402 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 76 1.238 1.257 -3.738 1.00 0.00 H new ATOM 0 HE2 PHE A 76 3.723 3.243 -0.854 1.00 0.00 H new ATOM 0 HZ PHE A 76 1.881 1.667 -1.379 1.00 0.00 H new ATOM 1155 N ALA A 77 5.506 6.880 -6.239 1.00 0.00 N ATOM 1156 CA ALA A 77 6.390 7.784 -7.028 1.00 0.00 C ATOM 1157 C ALA A 77 6.727 7.138 -8.373 1.00 0.00 C ATOM 1158 O ALA A 77 6.322 7.611 -9.416 1.00 0.00 O ATOM 1159 CB ALA A 77 7.681 8.041 -6.248 1.00 0.00 C ATOM 0 H ALA A 77 5.717 6.833 -5.242 1.00 0.00 H new ATOM 0 HA ALA A 77 5.874 8.728 -7.203 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.329 8.702 -6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.442 8.509 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 77 8.193 7.095 -6.071 1.00 0.00 H new ATOM 1165 N GLY A 78 7.462 6.063 -8.362 1.00 0.00 N ATOM 1166 CA GLY A 78 7.818 5.395 -9.646 1.00 0.00 C ATOM 1167 C GLY A 78 6.732 4.381 -10.013 1.00 0.00 C ATOM 1168 O GLY A 78 6.747 3.903 -11.135 1.00 0.00 O ATOM 1169 OXT GLY A 78 5.900 4.100 -9.164 1.00 0.00 O ATOM 0 H GLY A 78 7.832 5.618 -7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 78 7.920 6.137 -10.438 1.00 0.00 H new ATOM 0 HA3 GLY A 78 8.781 4.894 -9.552 1.00 0.00 H new