USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 26 THR OG1 : rot 71:sc= 1.13 USER MOD Set 1.2: A 58 HIS : no HE2:sc= -0.745 X(o=0.39,f=-0.094) USER MOD Single : A 22 THR OG1 : rot -25:sc= 0.148 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 35 MET CE :methyl -173:sc= -0.104 (180deg=-0.202) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.168 K(o=0.17,f=-3.8!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -80:sc= 0.264 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -2.82! C(o=-3.3!,f=-2.8!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.168 K(o=-0.17,f=-2.9!) USER MOD Single : A 55 CYS SG : rot 100:sc= -2.73! USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.302 -9.509 -3.797 1.00 0.00 N ATOM 273 CA THR A 22 -3.133 -9.844 -5.205 1.00 0.00 C ATOM 274 C THR A 22 -2.490 -8.692 -5.970 1.00 0.00 C ATOM 275 O THR A 22 -2.552 -7.540 -5.542 1.00 0.00 O ATOM 276 CB THR A 22 -4.479 -10.195 -5.865 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.430 -9.152 -5.625 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.018 -11.512 -5.326 1.00 0.00 C ATOM 0 HA THR A 22 -2.479 -10.715 -5.246 1.00 0.00 H new ATOM 0 HB THR A 22 -4.316 -10.298 -6.938 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.184 -8.666 -4.811 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.970 -11.740 -5.807 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.306 -12.310 -5.536 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.166 -11.431 -4.249 1.00 0.00 H new ATOM 286 N GLU A 23 -1.876 -9.011 -7.105 1.00 0.00 N ATOM 287 CA GLU A 23 -1.223 -8.001 -7.929 1.00 0.00 C ATOM 288 C GLU A 23 -2.139 -6.801 -8.147 1.00 0.00 C ATOM 289 O GLU A 23 -1.692 -5.654 -8.123 1.00 0.00 O ATOM 290 CB GLU A 23 -0.815 -8.598 -9.278 1.00 0.00 C ATOM 291 CG GLU A 23 0.551 -9.263 -9.263 1.00 0.00 C ATOM 292 CD GLU A 23 1.050 -9.602 -10.653 1.00 0.00 C ATOM 293 OE1 GLU A 23 0.999 -8.720 -11.535 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.492 -10.752 -10.860 1.00 0.00 O ATOM 0 H GLU A 23 -1.817 -9.960 -7.474 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.329 -7.663 -7.404 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.563 -9.330 -9.582 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.817 -7.809 -10.030 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.267 -8.602 -8.775 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.501 -10.174 -8.667 1.00 0.00 H new ATOM 301 N GLN A 24 -3.422 -7.074 -8.361 1.00 0.00 N ATOM 302 CA GLN A 24 -4.401 -6.017 -8.584 1.00 0.00 C ATOM 303 C GLN A 24 -4.505 -5.105 -7.366 1.00 0.00 C ATOM 304 O GLN A 24 -4.113 -3.940 -7.417 1.00 0.00 O ATOM 305 CB GLN A 24 -5.770 -6.620 -8.903 1.00 0.00 C ATOM 306 CG GLN A 24 -6.789 -5.597 -9.378 1.00 0.00 C ATOM 307 CD GLN A 24 -6.778 -5.416 -10.883 1.00 0.00 C ATOM 308 OE1 GLN A 24 -5.774 -4.999 -11.462 1.00 0.00 O ATOM 309 NE2 GLN A 24 -7.896 -5.729 -11.526 1.00 0.00 N ATOM 0 H GLN A 24 -3.808 -8.018 -8.385 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.067 -5.421 -9.434 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.651 -7.385 -9.670 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.155 -7.118 -8.013 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.785 -5.907 -9.061 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.586 -4.639 -8.899 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.704 -6.071 -11.007 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.947 -5.628 -12.540 1.00 0.00 H new ATOM 318 N GLU A 25 -5.036 -5.644 -6.273 1.00 0.00 N ATOM 319 CA GLU A 25 -5.192 -4.877 -5.043 1.00 0.00 C ATOM 320 C GLU A 25 -3.884 -4.191 -4.659 1.00 0.00 C ATOM 321 O GLU A 25 -3.844 -2.978 -4.448 1.00 0.00 O ATOM 322 CB GLU A 25 -5.657 -5.787 -3.904 1.00 0.00 C ATOM 323 CG GLU A 25 -7.131 -6.146 -3.974 1.00 0.00 C ATOM 324 CD GLU A 25 -7.523 -7.204 -2.960 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.647 -8.003 -2.569 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.705 -7.232 -2.559 1.00 0.00 O ATOM 0 H GLU A 25 -5.365 -6.608 -6.214 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.947 -4.110 -5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.068 -6.704 -3.919 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.457 -5.295 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.728 -5.249 -3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.367 -6.504 -4.976 1.00 0.00 H new ATOM 333 N THR A 26 -2.815 -4.976 -4.570 1.00 0.00 N ATOM 334 CA THR A 26 -1.506 -4.446 -4.211 1.00 0.00 C ATOM 335 C THR A 26 -1.271 -3.082 -4.848 1.00 0.00 C ATOM 336 O THR A 26 -1.186 -2.067 -4.155 1.00 0.00 O ATOM 337 CB THR A 26 -0.376 -5.402 -4.639 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.544 -6.675 -4.005 1.00 0.00 O ATOM 339 CG2 THR A 26 0.985 -4.826 -4.280 1.00 0.00 C ATOM 0 H THR A 26 -2.830 -5.981 -4.742 1.00 0.00 H new ATOM 0 HA THR A 26 -1.494 -4.344 -3.126 1.00 0.00 H new ATOM 0 HB THR A 26 -0.426 -5.527 -5.721 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.320 -7.133 -4.391 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.767 -5.518 -4.592 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.122 -3.872 -4.788 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.043 -4.675 -3.202 1.00 0.00 H new ATOM 347 N LEU A 27 -1.167 -3.063 -6.172 1.00 0.00 N ATOM 348 CA LEU A 27 -0.943 -1.821 -6.904 1.00 0.00 C ATOM 349 C LEU A 27 -1.940 -0.749 -6.477 1.00 0.00 C ATOM 350 O LEU A 27 -1.553 0.327 -6.019 1.00 0.00 O ATOM 351 CB LEU A 27 -1.054 -2.066 -8.410 1.00 0.00 C ATOM 352 CG LEU A 27 0.101 -2.835 -9.052 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.390 -3.634 -10.250 1.00 0.00 C ATOM 354 CD2 LEU A 27 1.212 -1.881 -9.465 1.00 0.00 C ATOM 0 H LEU A 27 -1.234 -3.893 -6.761 1.00 0.00 H new ATOM 0 HA LEU A 27 0.062 -1.469 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.978 -2.611 -8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.144 -1.101 -8.909 1.00 0.00 H new ATOM 0 HG LEU A 27 0.502 -3.532 -8.316 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.446 -4.175 -10.694 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.151 -4.344 -9.926 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.817 -2.956 -10.989 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.026 -2.446 -9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.824 -1.160 -10.184 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.583 -1.353 -8.587 1.00 0.00 H new ATOM 366 N LEU A 28 -3.225 -1.050 -6.628 1.00 0.00 N ATOM 367 CA LEU A 28 -4.279 -0.113 -6.255 1.00 0.00 C ATOM 368 C LEU A 28 -3.888 0.680 -5.013 1.00 0.00 C ATOM 369 O LEU A 28 -3.961 1.910 -5.000 1.00 0.00 O ATOM 370 CB LEU A 28 -5.589 -0.862 -6.005 1.00 0.00 C ATOM 371 CG LEU A 28 -6.467 -1.109 -7.233 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.594 -2.074 -6.898 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.025 0.204 -7.762 1.00 0.00 C ATOM 0 H LEU A 28 -3.562 -1.935 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.419 0.586 -7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.353 -1.825 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.171 -0.301 -5.274 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.851 -1.559 -8.012 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.208 -2.238 -7.784 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.174 -3.024 -6.567 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.209 -1.653 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.647 0.009 -8.636 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.625 0.682 -6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.203 0.862 -8.042 1.00 0.00 H new ATOM 385 N LEU A 29 -3.472 -0.030 -3.970 1.00 0.00 N ATOM 386 CA LEU A 29 -3.066 0.608 -2.723 1.00 0.00 C ATOM 387 C LEU A 29 -2.065 1.729 -2.984 1.00 0.00 C ATOM 388 O LEU A 29 -2.241 2.854 -2.515 1.00 0.00 O ATOM 389 CB LEU A 29 -2.456 -0.425 -1.774 1.00 0.00 C ATOM 390 CG LEU A 29 -1.868 0.123 -0.473 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.966 0.354 0.554 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.812 -0.825 0.077 1.00 0.00 C ATOM 0 H LEU A 29 -3.407 -1.048 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.953 1.040 -2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.224 -1.156 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.670 -0.960 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.392 1.080 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.528 0.744 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.686 1.072 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.472 -0.588 0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.405 -0.418 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.263 -1.797 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.010 -0.939 -0.653 1.00 0.00 H new ATOM 404 N LEU A 30 -1.017 1.415 -3.736 1.00 0.00 N ATOM 405 CA LEU A 30 0.012 2.396 -4.063 1.00 0.00 C ATOM 406 C LEU A 30 -0.599 3.624 -4.730 1.00 0.00 C ATOM 407 O LEU A 30 -0.465 4.742 -4.234 1.00 0.00 O ATOM 408 CB LEU A 30 1.065 1.774 -4.981 1.00 0.00 C ATOM 409 CG LEU A 30 1.983 0.732 -4.341 1.00 0.00 C ATOM 410 CD1 LEU A 30 3.236 1.393 -3.788 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.248 -0.024 -3.244 1.00 0.00 C ATOM 0 H LEU A 30 -0.857 0.488 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 30 0.489 2.709 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.554 1.309 -5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.684 2.575 -5.385 1.00 0.00 H new ATOM 0 HG LEU A 30 2.282 0.018 -5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.877 0.636 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.773 1.888 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.957 2.129 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.916 -0.761 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.919 0.677 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.381 -0.530 -3.669 1.00 0.00 H new ATOM 423 N GLU A 31 -1.272 3.407 -5.856 1.00 0.00 N ATOM 424 CA GLU A 31 -1.905 4.496 -6.589 1.00 0.00 C ATOM 425 C GLU A 31 -2.574 5.479 -5.633 1.00 0.00 C ATOM 426 O GLU A 31 -2.445 6.694 -5.784 1.00 0.00 O ATOM 427 CB GLU A 31 -2.936 3.945 -7.576 1.00 0.00 C ATOM 428 CG GLU A 31 -2.331 3.080 -8.669 1.00 0.00 C ATOM 429 CD GLU A 31 -3.291 2.834 -9.817 1.00 0.00 C ATOM 430 OE1 GLU A 31 -3.457 3.744 -10.656 1.00 0.00 O ATOM 431 OE2 GLU A 31 -3.877 1.733 -9.876 1.00 0.00 O ATOM 0 H GLU A 31 -1.392 2.487 -6.280 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.130 5.025 -7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.674 3.360 -7.028 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.467 4.778 -8.036 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.430 3.560 -9.050 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.027 2.124 -8.244 1.00 0.00 H new ATOM 438 N ALA A 32 -3.290 4.944 -4.649 1.00 0.00 N ATOM 439 CA ALA A 32 -3.979 5.773 -3.668 1.00 0.00 C ATOM 440 C ALA A 32 -2.997 6.362 -2.661 1.00 0.00 C ATOM 441 O ALA A 32 -3.213 7.454 -2.133 1.00 0.00 O ATOM 442 CB ALA A 32 -5.050 4.963 -2.951 1.00 0.00 C ATOM 0 H ALA A 32 -3.408 3.940 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.456 6.598 -4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.556 5.595 -2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.775 4.595 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.587 4.119 -2.440 1.00 0.00 H new ATOM 448 N LEU A 33 -1.918 5.633 -2.398 1.00 0.00 N ATOM 449 CA LEU A 33 -0.902 6.084 -1.453 1.00 0.00 C ATOM 450 C LEU A 33 -0.220 7.354 -1.951 1.00 0.00 C ATOM 451 O LEU A 33 0.543 7.986 -1.222 1.00 0.00 O ATOM 452 CB LEU A 33 0.140 4.986 -1.232 1.00 0.00 C ATOM 453 CG LEU A 33 -0.154 3.998 -0.102 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.875 2.879 -0.090 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.181 4.716 1.239 1.00 0.00 C ATOM 0 H LEU A 33 -1.724 4.727 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.395 6.306 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.249 4.424 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.101 5.460 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.136 3.558 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.650 2.186 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.845 2.347 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.869 3.300 0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.391 3.998 2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.786 5.184 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.957 5.481 1.227 1.00 0.00 H new ATOM 467 N GLU A 34 -0.504 7.723 -3.196 1.00 0.00 N ATOM 468 CA GLU A 34 0.081 8.919 -3.790 1.00 0.00 C ATOM 469 C GLU A 34 -0.874 10.104 -3.680 1.00 0.00 C ATOM 470 O GLU A 34 -0.446 11.257 -3.631 1.00 0.00 O ATOM 471 CB GLU A 34 0.431 8.668 -5.258 1.00 0.00 C ATOM 472 CG GLU A 34 1.689 7.837 -5.450 1.00 0.00 C ATOM 473 CD GLU A 34 2.383 8.125 -6.768 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.085 9.154 -6.856 1.00 0.00 O ATOM 475 OE2 GLU A 34 2.223 7.321 -7.710 1.00 0.00 O ATOM 0 H GLU A 34 -1.135 7.211 -3.812 1.00 0.00 H new ATOM 0 HA GLU A 34 0.993 9.156 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.405 8.163 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.558 9.626 -5.762 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.379 8.034 -4.630 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.432 6.779 -5.403 1.00 0.00 H new ATOM 482 N MET A 35 -2.170 9.811 -3.641 1.00 0.00 N ATOM 483 CA MET A 35 -3.186 10.852 -3.536 1.00 0.00 C ATOM 484 C MET A 35 -3.663 11.002 -2.095 1.00 0.00 C ATOM 485 O MET A 35 -3.620 12.093 -1.527 1.00 0.00 O ATOM 486 CB MET A 35 -4.372 10.531 -4.448 1.00 0.00 C ATOM 487 CG MET A 35 -4.042 10.623 -5.929 1.00 0.00 C ATOM 488 SD MET A 35 -5.387 10.035 -6.977 1.00 0.00 S ATOM 489 CE MET A 35 -5.232 8.263 -6.764 1.00 0.00 C ATOM 0 H MET A 35 -2.541 8.862 -3.681 1.00 0.00 H new ATOM 0 HA MET A 35 -2.739 11.795 -3.852 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.729 9.526 -4.226 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.189 11.217 -4.223 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.814 11.658 -6.183 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.145 10.040 -6.134 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.914 7.754 -7.445 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.208 7.959 -6.980 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.480 7.997 -5.736 1.00 0.00 H new ATOM 499 N TYR A 36 -4.118 9.900 -1.509 1.00 0.00 N ATOM 500 CA TYR A 36 -4.606 9.910 -0.135 1.00 0.00 C ATOM 501 C TYR A 36 -3.570 9.316 0.815 1.00 0.00 C ATOM 502 O TYR A 36 -3.915 8.649 1.791 1.00 0.00 O ATOM 503 CB TYR A 36 -5.917 9.129 -0.032 1.00 0.00 C ATOM 504 CG TYR A 36 -6.858 9.370 -1.190 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.346 10.643 -1.461 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.262 8.326 -2.012 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.207 10.868 -2.517 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.121 8.542 -3.072 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.591 9.815 -3.320 1.00 0.00 C ATOM 510 OH TYR A 36 -9.449 10.034 -4.374 1.00 0.00 O ATOM 0 H TYR A 36 -4.159 8.988 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.785 10.946 0.153 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.692 8.064 0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.420 9.400 0.896 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.047 11.470 -0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.898 7.328 -1.819 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.578 11.863 -2.713 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.423 7.719 -3.703 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.618 9.188 -4.839 1.00 0.00 H new ATOM 520 N LYS A 37 -2.298 9.563 0.522 1.00 0.00 N ATOM 521 CA LYS A 37 -1.210 9.056 1.350 1.00 0.00 C ATOM 522 C LYS A 37 -1.603 9.051 2.823 1.00 0.00 C ATOM 523 O LYS A 37 -1.599 8.006 3.473 1.00 0.00 O ATOM 524 CB LYS A 37 0.048 9.905 1.150 1.00 0.00 C ATOM 525 CG LYS A 37 -0.206 11.399 1.236 1.00 0.00 C ATOM 526 CD LYS A 37 0.835 12.188 0.460 1.00 0.00 C ATOM 527 CE LYS A 37 0.419 12.385 -0.990 1.00 0.00 C ATOM 528 NZ LYS A 37 1.452 13.122 -1.769 1.00 0.00 N ATOM 0 H LYS A 37 -1.995 10.111 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.002 8.030 1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.787 9.627 1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.481 9.674 0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.199 11.623 0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.196 11.711 2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.983 13.159 0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.791 11.666 0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.241 11.414 -1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.523 12.933 -1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.130 13.236 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.604 14.059 -1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.344 12.587 -1.756 1.00 0.00 H new ATOM 542 N ASP A 38 -1.943 10.225 3.344 1.00 0.00 N ATOM 543 CA ASP A 38 -2.342 10.355 4.741 1.00 0.00 C ATOM 544 C ASP A 38 -3.851 10.194 4.892 1.00 0.00 C ATOM 545 O ASP A 38 -4.340 9.797 5.950 1.00 0.00 O ATOM 546 CB ASP A 38 -1.904 11.712 5.294 1.00 0.00 C ATOM 547 CG ASP A 38 -1.637 11.670 6.786 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.597 11.844 7.565 1.00 0.00 O ATOM 549 OD2 ASP A 38 -0.468 11.465 7.174 1.00 0.00 O ATOM 0 H ASP A 38 -1.950 11.100 2.820 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.852 9.564 5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.003 12.039 4.776 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.677 12.452 5.087 1.00 0.00 H new ATOM 554 N ASP A 39 -4.584 10.505 3.828 1.00 0.00 N ATOM 555 CA ASP A 39 -6.038 10.394 3.843 1.00 0.00 C ATOM 556 C ASP A 39 -6.475 8.949 3.624 1.00 0.00 C ATOM 557 O ASP A 39 -7.315 8.667 2.770 1.00 0.00 O ATOM 558 CB ASP A 39 -6.650 11.293 2.767 1.00 0.00 C ATOM 559 CG ASP A 39 -6.942 12.690 3.278 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.029 13.310 3.862 1.00 0.00 O ATOM 561 OD2 ASP A 39 -8.083 13.164 3.094 1.00 0.00 O ATOM 0 H ASP A 39 -4.195 10.836 2.945 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.393 10.718 4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.969 11.355 1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.573 10.842 2.403 1.00 0.00 H new ATOM 566 N TRP A 40 -5.899 8.038 4.401 1.00 0.00 N ATOM 567 CA TRP A 40 -6.229 6.622 4.291 1.00 0.00 C ATOM 568 C TRP A 40 -7.735 6.422 4.161 1.00 0.00 C ATOM 569 O TRP A 40 -8.193 5.563 3.408 1.00 0.00 O ATOM 570 CB TRP A 40 -5.705 5.859 5.509 1.00 0.00 C ATOM 571 CG TRP A 40 -4.229 6.020 5.720 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.607 6.995 6.446 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.193 5.181 5.200 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.245 6.813 6.407 1.00 0.00 N ATOM 575 CE2 TRP A 40 -1.966 5.706 5.650 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.182 4.035 4.399 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -0.743 5.125 5.323 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -1.968 3.460 4.076 1.00 0.00 C ATOM 579 CH2 TRP A 40 -0.762 4.005 4.538 1.00 0.00 C ATOM 0 H TRP A 40 -5.202 8.255 5.113 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.750 6.232 3.393 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.232 6.203 6.399 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -5.935 4.800 5.392 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.111 7.792 6.973 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.554 7.406 6.867 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.106 3.607 4.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.187 5.544 5.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.948 2.575 3.457 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.170 3.531 4.269 1.00 0.00 H new ATOM 590 N ASN A 41 -8.500 7.220 4.898 1.00 0.00 N ATOM 591 CA ASN A 41 -9.955 7.129 4.864 1.00 0.00 C ATOM 592 C ASN A 41 -10.447 6.806 3.457 1.00 0.00 C ATOM 593 O ASN A 41 -11.434 6.091 3.281 1.00 0.00 O ATOM 594 CB ASN A 41 -10.580 8.440 5.346 1.00 0.00 C ATOM 595 CG ASN A 41 -10.302 8.708 6.813 1.00 0.00 C ATOM 596 OD1 ASN A 41 -9.174 8.549 7.281 1.00 0.00 O ATOM 597 ND2 ASN A 41 -11.331 9.117 7.545 1.00 0.00 N ATOM 0 H ASN A 41 -8.137 7.937 5.526 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.259 6.322 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.192 9.265 4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.657 8.407 5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -11.205 9.313 8.538 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.248 9.235 7.115 1.00 0.00 H new ATOM 604 N LYS A 42 -9.752 7.337 2.456 1.00 0.00 N ATOM 605 CA LYS A 42 -10.116 7.105 1.064 1.00 0.00 C ATOM 606 C LYS A 42 -9.433 5.852 0.525 1.00 0.00 C ATOM 607 O LYS A 42 -10.078 4.986 -0.067 1.00 0.00 O ATOM 608 CB LYS A 42 -9.735 8.315 0.207 1.00 0.00 C ATOM 609 CG LYS A 42 -10.813 9.384 0.152 1.00 0.00 C ATOM 610 CD LYS A 42 -11.776 9.145 -0.999 1.00 0.00 C ATOM 611 CE LYS A 42 -12.358 10.451 -1.518 1.00 0.00 C ATOM 612 NZ LYS A 42 -13.614 10.820 -0.808 1.00 0.00 N ATOM 0 H LYS A 42 -8.933 7.931 2.584 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.195 6.959 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.819 8.755 0.601 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.517 7.978 -0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.364 9.395 1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.349 10.364 0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.258 8.629 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.583 8.491 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.625 11.249 -1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.558 10.361 -2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.979 11.716 -1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.323 10.071 -0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.419 10.931 0.207 1.00 0.00 H new ATOM 626 N VAL A 43 -8.123 5.761 0.734 1.00 0.00 N ATOM 627 CA VAL A 43 -7.353 4.613 0.272 1.00 0.00 C ATOM 628 C VAL A 43 -8.175 3.331 0.351 1.00 0.00 C ATOM 629 O VAL A 43 -8.022 2.431 -0.474 1.00 0.00 O ATOM 630 CB VAL A 43 -6.063 4.434 1.095 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.316 3.185 0.651 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.179 5.666 0.974 1.00 0.00 C ATOM 0 H VAL A 43 -7.573 6.469 1.221 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.088 4.808 -0.767 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.335 4.312 2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.408 3.075 1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.951 2.311 0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.053 3.274 -0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.272 5.522 1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.913 5.822 -0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.717 6.538 1.345 1.00 0.00 H new ATOM 642 N SER A 44 -9.049 3.257 1.350 1.00 0.00 N ATOM 643 CA SER A 44 -9.895 2.084 1.539 1.00 0.00 C ATOM 644 C SER A 44 -10.897 1.946 0.397 1.00 0.00 C ATOM 645 O SER A 44 -11.029 0.880 -0.202 1.00 0.00 O ATOM 646 CB SER A 44 -10.635 2.173 2.875 1.00 0.00 C ATOM 647 OG SER A 44 -11.489 3.304 2.910 1.00 0.00 O ATOM 0 H SER A 44 -9.190 3.995 2.040 1.00 0.00 H new ATOM 0 HA SER A 44 -9.255 1.202 1.545 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.220 1.267 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.914 2.232 3.690 1.00 0.00 H new ATOM 0 HG SER A 44 -10.963 4.104 3.118 1.00 0.00 H new ATOM 653 N GLU A 45 -11.602 3.035 0.103 1.00 0.00 N ATOM 654 CA GLU A 45 -12.593 3.035 -0.967 1.00 0.00 C ATOM 655 C GLU A 45 -11.924 2.881 -2.329 1.00 0.00 C ATOM 656 O GLU A 45 -12.431 2.181 -3.207 1.00 0.00 O ATOM 657 CB GLU A 45 -13.412 4.327 -0.932 1.00 0.00 C ATOM 658 CG GLU A 45 -12.725 5.502 -1.608 1.00 0.00 C ATOM 659 CD GLU A 45 -13.654 6.682 -1.814 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.578 6.861 -0.993 1.00 0.00 O ATOM 661 OE2 GLU A 45 -13.457 7.427 -2.796 1.00 0.00 O ATOM 0 H GLU A 45 -11.505 3.926 0.590 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.259 2.186 -0.811 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.373 4.151 -1.416 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.621 4.587 0.106 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.873 5.816 -1.005 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.331 5.182 -2.573 1.00 0.00 H new ATOM 668 N HIS A 46 -10.782 3.540 -2.499 1.00 0.00 N ATOM 669 CA HIS A 46 -10.042 3.476 -3.755 1.00 0.00 C ATOM 670 C HIS A 46 -9.816 2.028 -4.180 1.00 0.00 C ATOM 671 O HIS A 46 -10.050 1.665 -5.332 1.00 0.00 O ATOM 672 CB HIS A 46 -8.700 4.195 -3.617 1.00 0.00 C ATOM 673 CG HIS A 46 -7.829 4.075 -4.830 1.00 0.00 C ATOM 674 ND1 HIS A 46 -6.874 3.170 -5.148 1.00 0.00 N flip ATOM 675 CD2 HIS A 46 -7.887 4.956 -5.888 1.00 0.00 C flip ATOM 676 CE1 HIS A 46 -6.378 3.517 -6.380 1.00 0.00 C flip ATOM 677 NE2 HIS A 46 -7.006 4.598 -6.806 1.00 0.00 N flip ATOM 0 H HIS A 46 -10.349 4.124 -1.784 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.635 3.973 -4.523 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.882 5.250 -3.413 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.167 3.791 -2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.549 5.806 -5.956 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.600 2.991 -6.914 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.840 5.075 -7.692 1.00 0.00 H new ATOM 686 N VAL A 47 -9.360 1.205 -3.241 1.00 0.00 N ATOM 687 CA VAL A 47 -9.102 -0.203 -3.518 1.00 0.00 C ATOM 688 C VAL A 47 -10.377 -0.920 -3.946 1.00 0.00 C ATOM 689 O VAL A 47 -10.503 -1.354 -5.091 1.00 0.00 O ATOM 690 CB VAL A 47 -8.512 -0.918 -2.288 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.349 -2.405 -2.562 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.184 -0.291 -1.894 1.00 0.00 C ATOM 0 H VAL A 47 -9.162 1.489 -2.282 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.377 -0.239 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.204 -0.801 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.931 -2.893 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.321 -2.841 -2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.678 -2.547 -3.409 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.781 -0.808 -1.023 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.482 -0.375 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.336 0.761 -1.653 1.00 0.00 H new ATOM 702 N GLY A 48 -11.322 -1.041 -3.019 1.00 0.00 N ATOM 703 CA GLY A 48 -12.576 -1.707 -3.320 1.00 0.00 C ATOM 704 C GLY A 48 -13.187 -2.371 -2.102 1.00 0.00 C ATOM 705 O GLY A 48 -14.205 -1.913 -1.582 1.00 0.00 O ATOM 0 H GLY A 48 -11.242 -0.690 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.281 -0.981 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.409 -2.457 -4.093 1.00 0.00 H new ATOM 709 N SER A 49 -12.566 -3.454 -1.646 1.00 0.00 N ATOM 710 CA SER A 49 -13.059 -4.186 -0.485 1.00 0.00 C ATOM 711 C SER A 49 -11.977 -4.298 0.585 1.00 0.00 C ATOM 712 O SER A 49 -11.706 -5.384 1.098 1.00 0.00 O ATOM 713 CB SER A 49 -13.531 -5.581 -0.897 1.00 0.00 C ATOM 714 OG SER A 49 -14.794 -5.524 -1.537 1.00 0.00 O ATOM 0 H SER A 49 -11.721 -3.844 -2.063 1.00 0.00 H new ATOM 0 HA SER A 49 -13.902 -3.634 -0.069 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.800 -6.032 -1.568 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.594 -6.221 -0.017 1.00 0.00 H new ATOM 0 HG SER A 49 -15.073 -6.428 -1.792 1.00 0.00 H new ATOM 720 N ARG A 50 -11.361 -3.168 0.916 1.00 0.00 N ATOM 721 CA ARG A 50 -10.308 -3.138 1.923 1.00 0.00 C ATOM 722 C ARG A 50 -10.519 -1.982 2.897 1.00 0.00 C ATOM 723 O ARG A 50 -10.777 -0.850 2.488 1.00 0.00 O ATOM 724 CB ARG A 50 -8.937 -3.012 1.256 1.00 0.00 C ATOM 725 CG ARG A 50 -8.435 -4.310 0.645 1.00 0.00 C ATOM 726 CD ARG A 50 -8.376 -5.425 1.678 1.00 0.00 C ATOM 727 NE ARG A 50 -7.587 -6.562 1.212 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.277 -7.604 1.975 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.686 -7.652 3.235 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.555 -8.600 1.479 1.00 0.00 N ATOM 0 H ARG A 50 -11.573 -2.261 0.501 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.348 -4.073 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.990 -2.251 0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.214 -2.664 1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.091 -4.605 -0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.444 -4.154 0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.946 -5.040 2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.388 -5.757 1.911 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.256 -6.556 0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.240 -6.888 3.621 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.447 -8.453 3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.237 -8.566 0.510 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.318 -9.400 2.066 1.00 0.00 H new ATOM 744 N THR A 51 -10.409 -2.276 4.189 1.00 0.00 N ATOM 745 CA THR A 51 -10.589 -1.263 5.221 1.00 0.00 C ATOM 746 C THR A 51 -9.343 -0.396 5.365 1.00 0.00 C ATOM 747 O THR A 51 -8.223 -0.867 5.166 1.00 0.00 O ATOM 748 CB THR A 51 -10.917 -1.901 6.584 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.600 -0.958 7.416 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.648 -2.372 7.280 1.00 0.00 C ATOM 0 H THR A 51 -10.196 -3.208 4.545 1.00 0.00 H new ATOM 0 HA THR A 51 -11.427 -0.640 4.909 1.00 0.00 H new ATOM 0 HB THR A 51 -11.560 -2.764 6.410 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.806 -1.373 8.280 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.904 -2.819 8.241 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.145 -3.112 6.658 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.984 -1.522 7.441 1.00 0.00 H new ATOM 758 N GLN A 52 -9.546 0.871 5.712 1.00 0.00 N ATOM 759 CA GLN A 52 -8.437 1.802 5.882 1.00 0.00 C ATOM 760 C GLN A 52 -7.243 1.114 6.536 1.00 0.00 C ATOM 761 O GLN A 52 -6.162 1.039 5.953 1.00 0.00 O ATOM 762 CB GLN A 52 -8.875 3.000 6.727 1.00 0.00 C ATOM 763 CG GLN A 52 -7.822 4.092 6.826 1.00 0.00 C ATOM 764 CD GLN A 52 -7.946 4.908 8.097 1.00 0.00 C ATOM 765 OE1 GLN A 52 -7.044 4.915 8.935 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.068 5.603 8.248 1.00 0.00 N ATOM 0 H GLN A 52 -10.467 1.276 5.881 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.135 2.152 4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.785 3.422 6.300 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.124 2.655 7.730 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.831 3.641 6.784 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.908 4.754 5.964 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.790 5.569 7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.207 6.171 9.084 1.00 0.00 H new ATOM 775 N ASP A 53 -7.447 0.613 7.750 1.00 0.00 N ATOM 776 CA ASP A 53 -6.387 -0.070 8.483 1.00 0.00 C ATOM 777 C ASP A 53 -5.624 -1.025 7.570 1.00 0.00 C ATOM 778 O ASP A 53 -4.430 -0.848 7.332 1.00 0.00 O ATOM 779 CB ASP A 53 -6.972 -0.836 9.670 1.00 0.00 C ATOM 780 CG ASP A 53 -6.027 -1.900 10.194 1.00 0.00 C ATOM 781 OD1 ASP A 53 -4.845 -1.577 10.435 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.470 -3.055 10.364 1.00 0.00 O ATOM 0 H ASP A 53 -8.336 0.667 8.247 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.691 0.682 8.854 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.206 -0.135 10.471 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.910 -1.303 9.371 1.00 0.00 H new ATOM 787 N GLU A 54 -6.322 -2.037 7.065 1.00 0.00 N ATOM 788 CA GLU A 54 -5.709 -3.021 6.181 1.00 0.00 C ATOM 789 C GLU A 54 -4.691 -2.361 5.255 1.00 0.00 C ATOM 790 O GLU A 54 -3.503 -2.683 5.291 1.00 0.00 O ATOM 791 CB GLU A 54 -6.780 -3.734 5.354 1.00 0.00 C ATOM 792 CG GLU A 54 -7.410 -4.920 6.065 1.00 0.00 C ATOM 793 CD GLU A 54 -6.570 -6.178 5.959 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.814 -6.305 4.973 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.668 -7.034 6.862 1.00 0.00 O ATOM 0 H GLU A 54 -7.312 -2.197 7.253 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.191 -3.754 6.799 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.562 -3.020 5.094 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.337 -4.076 4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.556 -4.673 7.117 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.397 -5.110 5.642 1.00 0.00 H new ATOM 802 N CYS A 55 -5.166 -1.438 4.426 1.00 0.00 N ATOM 803 CA CYS A 55 -4.299 -0.733 3.489 1.00 0.00 C ATOM 804 C CYS A 55 -3.013 -0.280 4.173 1.00 0.00 C ATOM 805 O CYS A 55 -1.915 -0.499 3.659 1.00 0.00 O ATOM 806 CB CYS A 55 -5.028 0.475 2.897 1.00 0.00 C ATOM 807 SG CYS A 55 -6.261 0.051 1.645 1.00 0.00 S ATOM 0 H CYS A 55 -6.147 -1.161 4.384 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.039 -1.422 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.517 1.022 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.294 1.148 2.455 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.446 0.066 2.180 1.00 0.00 H new ATOM 813 N ILE A 56 -3.156 0.351 5.333 1.00 0.00 N ATOM 814 CA ILE A 56 -2.006 0.834 6.087 1.00 0.00 C ATOM 815 C ILE A 56 -1.031 -0.299 6.388 1.00 0.00 C ATOM 816 O ILE A 56 0.184 -0.133 6.276 1.00 0.00 O ATOM 817 CB ILE A 56 -2.437 1.491 7.412 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.363 2.679 7.140 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.216 1.935 8.204 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.350 2.943 8.256 1.00 0.00 C ATOM 0 H ILE A 56 -4.057 0.540 5.772 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.512 1.580 5.465 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.983 0.757 8.004 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.758 3.572 6.982 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.912 2.498 6.216 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.536 2.397 9.138 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.590 1.070 8.423 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.645 2.656 7.619 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.974 3.798 7.995 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.980 2.065 8.400 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.809 3.156 9.178 1.00 0.00 H new ATOM 832 N LEU A 57 -1.571 -1.451 6.769 1.00 0.00 N ATOM 833 CA LEU A 57 -0.749 -2.614 7.085 1.00 0.00 C ATOM 834 C LEU A 57 -0.059 -3.149 5.834 1.00 0.00 C ATOM 835 O LEU A 57 1.165 -3.083 5.711 1.00 0.00 O ATOM 836 CB LEU A 57 -1.605 -3.712 7.718 1.00 0.00 C ATOM 837 CG LEU A 57 -2.492 -3.281 8.887 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.389 -4.428 9.326 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.641 -2.792 10.049 1.00 0.00 C ATOM 0 H LEU A 57 -2.575 -1.605 6.867 1.00 0.00 H new ATOM 0 HA LEU A 57 0.017 -2.304 7.796 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.241 -4.141 6.944 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.944 -4.507 8.063 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.125 -2.458 8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.013 -4.104 10.159 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.024 -4.733 8.494 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.774 -5.271 9.641 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.288 -2.489 10.872 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.983 -3.595 10.381 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.041 -1.941 9.728 1.00 0.00 H new ATOM 851 N HIS A 58 -0.852 -3.677 4.907 1.00 0.00 N ATOM 852 CA HIS A 58 -0.318 -4.220 3.663 1.00 0.00 C ATOM 853 C HIS A 58 0.835 -3.364 3.147 1.00 0.00 C ATOM 854 O HIS A 58 1.780 -3.875 2.546 1.00 0.00 O ATOM 855 CB HIS A 58 -1.418 -4.306 2.605 1.00 0.00 C ATOM 856 CG HIS A 58 -0.946 -4.850 1.292 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.146 -5.969 1.185 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.166 -4.424 0.027 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.106 -6.206 -0.090 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.502 -5.283 -0.814 1.00 0.00 N ATOM 0 H HIS A 58 -1.866 -3.740 4.994 1.00 0.00 H new ATOM 0 HA HIS A 58 0.059 -5.222 3.866 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.224 -4.936 2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.837 -3.312 2.447 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.197 -6.526 1.968 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.755 -3.567 -0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.707 -7.017 -0.475 1.00 0.00 H new ATOM 869 N PHE A 59 0.749 -2.059 3.384 1.00 0.00 N ATOM 870 CA PHE A 59 1.783 -1.132 2.941 1.00 0.00 C ATOM 871 C PHE A 59 3.092 -1.382 3.685 1.00 0.00 C ATOM 872 O PHE A 59 4.152 -1.516 3.072 1.00 0.00 O ATOM 873 CB PHE A 59 1.329 0.313 3.156 1.00 0.00 C ATOM 874 CG PHE A 59 2.465 1.276 3.351 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.150 1.790 2.261 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.849 1.667 4.624 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.196 2.676 2.437 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.894 2.553 4.805 1.00 0.00 C ATOM 879 CZ PHE A 59 4.569 3.058 3.711 1.00 0.00 C ATOM 0 H PHE A 59 -0.026 -1.620 3.880 1.00 0.00 H new ATOM 0 HA PHE A 59 1.953 -1.297 1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.737 0.631 2.298 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.675 0.354 4.027 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.863 1.495 1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.326 1.275 5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.721 3.069 1.579 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.183 2.851 5.802 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.386 3.750 3.851 1.00 0.00 H new ATOM 889 N LEU A 60 3.010 -1.443 5.009 1.00 0.00 N ATOM 890 CA LEU A 60 4.188 -1.676 5.838 1.00 0.00 C ATOM 891 C LEU A 60 5.013 -2.840 5.298 1.00 0.00 C ATOM 892 O LEU A 60 6.243 -2.798 5.306 1.00 0.00 O ATOM 893 CB LEU A 60 3.771 -1.959 7.283 1.00 0.00 C ATOM 894 CG LEU A 60 3.405 -0.737 8.127 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.643 -1.159 9.373 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.655 0.045 8.503 1.00 0.00 C ATOM 0 H LEU A 60 2.141 -1.335 5.532 1.00 0.00 H new ATOM 0 HA LEU A 60 4.803 -0.776 5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.916 -2.635 7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.586 -2.487 7.778 1.00 0.00 H new ATOM 0 HG LEU A 60 2.760 -0.089 7.534 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.391 -0.277 9.961 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.728 -1.675 9.083 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.263 -1.828 9.970 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.376 0.911 9.103 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.325 -0.594 9.078 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.161 0.379 7.597 1.00 0.00 H new