USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 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 41 ASN : amide:sc= -0.0687 K(o=-0.36,f=-1.6) USER MOD Set 1.2: A 52 GLN : amide:sc= -0.291 X(o=-0.36,f=-0.36) USER MOD Set 2.1: A 35 MET CE :methyl -142:sc= -2.2 (180deg=-3.68!) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= -0.487 USER MOD Set 2.3: A 46 HIS : no HE2:sc= -7.53! C(o=-10!,f=-12!) USER MOD Set 3.1: A 26 THR OG1 : rot 77:sc= 0.16 USER MOD Set 3.2: A 58 HIS :FLIP no HD1:sc= -0.695 F(o=-1.6,f=-0.54) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00682 USER MOD Single : A 24 GLN : amide:sc= -0.0223 K(o=-0.022,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -115:sc= 0.654 (180deg=-2.72!) USER MOD Single : A 44 SER OG : rot -89:sc= 0.292 USER MOD Single : A 49 SER OG : rot -54:sc= 0.19 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 86:sc= -2.51! USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.211 -9.186 -3.650 1.00 0.00 N ATOM 273 CA THR A 22 -3.959 -9.672 -5.001 1.00 0.00 C ATOM 274 C THR A 22 -3.198 -8.638 -5.823 1.00 0.00 C ATOM 275 O THR A 22 -3.235 -7.445 -5.524 1.00 0.00 O ATOM 276 CB THR A 22 -5.272 -10.023 -5.726 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.201 -8.940 -5.608 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.886 -11.290 -5.151 1.00 0.00 C ATOM 0 HA THR A 22 -3.354 -10.574 -4.905 1.00 0.00 H new ATOM 0 HB THR A 22 -5.046 -10.194 -6.778 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.033 -9.170 -6.072 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.812 -11.518 -5.679 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.188 -12.119 -5.269 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.099 -11.143 -4.092 1.00 0.00 H new ATOM 286 N GLU A 23 -2.509 -9.104 -6.860 1.00 0.00 N ATOM 287 CA GLU A 23 -1.740 -8.218 -7.726 1.00 0.00 C ATOM 288 C GLU A 23 -2.487 -6.910 -7.968 1.00 0.00 C ATOM 289 O GLU A 23 -1.919 -5.826 -7.839 1.00 0.00 O ATOM 290 CB GLU A 23 -1.443 -8.904 -9.061 1.00 0.00 C ATOM 291 CG GLU A 23 -0.239 -8.327 -9.787 1.00 0.00 C ATOM 292 CD GLU A 23 1.077 -8.754 -9.165 1.00 0.00 C ATOM 293 OE1 GLU A 23 1.080 -9.104 -7.967 1.00 0.00 O ATOM 294 OE2 GLU A 23 2.103 -8.737 -9.877 1.00 0.00 O ATOM 0 H GLU A 23 -2.468 -10.089 -7.121 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.799 -7.991 -7.226 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.276 -9.967 -8.885 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.319 -8.822 -9.705 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.263 -8.642 -10.830 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.303 -7.239 -9.781 1.00 0.00 H new ATOM 301 N GLN A 24 -3.764 -7.021 -8.322 1.00 0.00 N ATOM 302 CA GLN A 24 -4.589 -5.848 -8.584 1.00 0.00 C ATOM 303 C GLN A 24 -4.640 -4.935 -7.363 1.00 0.00 C ATOM 304 O GLN A 24 -4.236 -3.775 -7.428 1.00 0.00 O ATOM 305 CB GLN A 24 -6.004 -6.272 -8.979 1.00 0.00 C ATOM 306 CG GLN A 24 -6.944 -5.102 -9.221 1.00 0.00 C ATOM 307 CD GLN A 24 -6.917 -4.618 -10.657 1.00 0.00 C ATOM 308 OE1 GLN A 24 -6.089 -5.057 -11.456 1.00 0.00 O ATOM 309 NE2 GLN A 24 -7.824 -3.710 -10.994 1.00 0.00 N ATOM 0 H GLN A 24 -4.249 -7.911 -8.434 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.140 -5.295 -9.409 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.953 -6.880 -9.882 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.418 -6.903 -8.193 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.960 -5.398 -8.961 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.672 -4.280 -8.559 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.491 -3.374 -10.300 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.854 -3.348 -11.947 1.00 0.00 H new ATOM 318 N GLU A 25 -5.140 -5.468 -6.252 1.00 0.00 N ATOM 319 CA GLU A 25 -5.245 -4.699 -5.018 1.00 0.00 C ATOM 320 C GLU A 25 -3.917 -4.027 -4.680 1.00 0.00 C ATOM 321 O GLU A 25 -3.865 -2.826 -4.416 1.00 0.00 O ATOM 322 CB GLU A 25 -5.679 -5.604 -3.863 1.00 0.00 C ATOM 323 CG GLU A 25 -7.034 -6.257 -4.077 1.00 0.00 C ATOM 324 CD GLU A 25 -8.187 -5.312 -3.802 1.00 0.00 C ATOM 325 OE1 GLU A 25 -8.063 -4.113 -4.130 1.00 0.00 O ATOM 326 OE2 GLU A 25 -9.214 -5.771 -3.260 1.00 0.00 O ATOM 0 H GLU A 25 -5.478 -6.428 -6.182 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.997 -3.924 -5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.929 -6.382 -3.720 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.709 -5.018 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.101 -6.617 -5.104 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.120 -7.128 -3.427 1.00 0.00 H new ATOM 333 N THR A 26 -2.844 -4.812 -4.691 1.00 0.00 N ATOM 334 CA THR A 26 -1.516 -4.295 -4.385 1.00 0.00 C ATOM 335 C THR A 26 -1.241 -3.002 -5.145 1.00 0.00 C ATOM 336 O THR A 26 -0.937 -1.970 -4.546 1.00 0.00 O ATOM 337 CB THR A 26 -0.420 -5.322 -4.728 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.667 -6.551 -4.035 1.00 0.00 O ATOM 339 CG2 THR A 26 0.955 -4.791 -4.355 1.00 0.00 C ATOM 0 H THR A 26 -2.869 -5.808 -4.909 1.00 0.00 H new ATOM 0 HA THR A 26 -1.494 -4.096 -3.314 1.00 0.00 H new ATOM 0 HB THR A 26 -0.443 -5.500 -5.803 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.384 -7.043 -4.487 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.712 -5.534 -4.606 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.152 -3.871 -4.906 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.988 -4.587 -3.285 1.00 0.00 H new ATOM 347 N LEU A 27 -1.348 -3.065 -6.468 1.00 0.00 N ATOM 348 CA LEU A 27 -1.112 -1.898 -7.311 1.00 0.00 C ATOM 349 C LEU A 27 -1.987 -0.726 -6.877 1.00 0.00 C ATOM 350 O LEU A 27 -1.513 0.404 -6.753 1.00 0.00 O ATOM 351 CB LEU A 27 -1.386 -2.239 -8.776 1.00 0.00 C ATOM 352 CG LEU A 27 -0.503 -3.328 -9.389 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.042 -3.750 -10.747 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.934 -2.843 -9.510 1.00 0.00 C ATOM 0 H LEU A 27 -1.597 -3.912 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.067 -1.607 -7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.427 -2.549 -8.867 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.271 -1.331 -9.367 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.518 -4.196 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.401 -4.525 -11.168 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.054 -4.138 -10.632 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.057 -2.889 -11.416 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.548 -3.630 -9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.967 -1.960 -10.148 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.318 -2.591 -8.521 1.00 0.00 H new ATOM 366 N LEU A 28 -3.265 -1.004 -6.646 1.00 0.00 N ATOM 367 CA LEU A 28 -4.207 0.027 -6.224 1.00 0.00 C ATOM 368 C LEU A 28 -3.707 0.742 -4.973 1.00 0.00 C ATOM 369 O LEU A 28 -3.682 1.973 -4.916 1.00 0.00 O ATOM 370 CB LEU A 28 -5.582 -0.589 -5.957 1.00 0.00 C ATOM 371 CG LEU A 28 -6.339 -1.097 -7.185 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.269 -2.238 -6.803 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.120 0.035 -7.836 1.00 0.00 C ATOM 0 H LEU A 28 -3.673 -1.934 -6.744 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.292 0.757 -7.029 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.457 -1.420 -5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.201 0.156 -5.456 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.613 -1.472 -7.907 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.800 -2.587 -7.689 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.686 -3.057 -6.383 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.989 -1.888 -6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.652 -0.345 -8.708 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.836 0.441 -7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.431 0.821 -8.145 1.00 0.00 H new ATOM 385 N LEU A 29 -3.307 -0.035 -3.973 1.00 0.00 N ATOM 386 CA LEU A 29 -2.805 0.524 -2.723 1.00 0.00 C ATOM 387 C LEU A 29 -1.837 1.672 -2.990 1.00 0.00 C ATOM 388 O LEU A 29 -1.983 2.763 -2.438 1.00 0.00 O ATOM 389 CB LEU A 29 -2.111 -0.562 -1.898 1.00 0.00 C ATOM 390 CG LEU A 29 -1.358 -0.084 -0.656 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.318 0.122 0.505 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.267 -1.075 -0.280 1.00 0.00 C ATOM 0 H LEU A 29 -3.321 -1.054 -4.003 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.654 0.912 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.862 -1.288 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.408 -1.088 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.889 0.873 -0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.764 0.462 1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.062 0.871 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.818 -0.819 0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.259 -0.719 0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.714 -2.047 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.438 -1.171 -1.106 1.00 0.00 H new ATOM 404 N LEU A 30 -0.848 1.419 -3.841 1.00 0.00 N ATOM 405 CA LEU A 30 0.144 2.432 -4.184 1.00 0.00 C ATOM 406 C LEU A 30 -0.526 3.678 -4.754 1.00 0.00 C ATOM 407 O LEU A 30 -0.479 4.750 -4.152 1.00 0.00 O ATOM 408 CB LEU A 30 1.147 1.871 -5.193 1.00 0.00 C ATOM 409 CG LEU A 30 2.180 0.890 -4.638 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.860 0.134 -5.769 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.209 1.622 -3.789 1.00 0.00 C ATOM 0 H LEU A 30 -0.712 0.521 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 30 0.673 2.711 -3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.592 1.372 -5.988 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.678 2.706 -5.650 1.00 0.00 H new ATOM 0 HG LEU A 30 1.664 0.168 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.592 -0.559 -5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.113 -0.422 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.363 0.841 -6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.936 0.908 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.721 2.367 -4.399 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.708 2.117 -2.957 1.00 0.00 H new ATOM 423 N GLU A 31 -1.150 3.529 -5.919 1.00 0.00 N ATOM 424 CA GLU A 31 -1.830 4.642 -6.569 1.00 0.00 C ATOM 425 C GLU A 31 -2.524 5.531 -5.541 1.00 0.00 C ATOM 426 O GLU A 31 -2.325 6.745 -5.519 1.00 0.00 O ATOM 427 CB GLU A 31 -2.852 4.123 -7.583 1.00 0.00 C ATOM 428 CG GLU A 31 -3.702 5.218 -8.205 1.00 0.00 C ATOM 429 CD GLU A 31 -2.901 6.135 -9.110 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.899 6.710 -8.636 1.00 0.00 O ATOM 431 OE2 GLU A 31 -3.278 6.277 -10.292 1.00 0.00 O ATOM 0 H GLU A 31 -1.198 2.648 -6.431 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.080 5.237 -7.091 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.327 3.589 -8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.506 3.402 -7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.511 4.764 -8.778 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.164 5.808 -7.413 1.00 0.00 H new ATOM 438 N ALA A 32 -3.339 4.916 -4.690 1.00 0.00 N ATOM 439 CA ALA A 32 -4.062 5.650 -3.658 1.00 0.00 C ATOM 440 C ALA A 32 -3.100 6.266 -2.647 1.00 0.00 C ATOM 441 O ALA A 32 -3.260 7.419 -2.245 1.00 0.00 O ATOM 442 CB ALA A 32 -5.054 4.735 -2.957 1.00 0.00 C ATOM 0 H ALA A 32 -3.515 3.911 -4.695 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.610 6.460 -4.139 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.587 5.296 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.768 4.347 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.520 3.905 -2.495 1.00 0.00 H new ATOM 448 N LEU A 33 -2.102 5.490 -2.239 1.00 0.00 N ATOM 449 CA LEU A 33 -1.115 5.959 -1.273 1.00 0.00 C ATOM 450 C LEU A 33 -0.463 7.254 -1.746 1.00 0.00 C ATOM 451 O LEU A 33 0.193 7.949 -0.970 1.00 0.00 O ATOM 452 CB LEU A 33 -0.045 4.889 -1.048 1.00 0.00 C ATOM 453 CG LEU A 33 -0.341 3.862 0.046 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.657 2.717 -0.012 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.320 4.522 1.417 1.00 0.00 C ATOM 0 H LEU A 33 -1.955 4.534 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.628 6.155 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.110 4.356 -1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.893 5.388 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.338 3.456 -0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.430 1.997 0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.592 2.227 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.665 3.105 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.533 3.776 2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.663 4.957 1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.076 5.307 1.455 1.00 0.00 H new ATOM 467 N GLU A 34 -0.651 7.574 -3.023 1.00 0.00 N ATOM 468 CA GLU A 34 -0.082 8.787 -3.597 1.00 0.00 C ATOM 469 C GLU A 34 -1.073 9.945 -3.514 1.00 0.00 C ATOM 470 O GLU A 34 -0.692 11.083 -3.245 1.00 0.00 O ATOM 471 CB GLU A 34 0.319 8.548 -5.055 1.00 0.00 C ATOM 472 CG GLU A 34 1.720 7.982 -5.215 1.00 0.00 C ATOM 473 CD GLU A 34 2.799 9.019 -4.972 1.00 0.00 C ATOM 474 OE1 GLU A 34 2.930 9.945 -5.800 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.513 8.903 -3.954 1.00 0.00 O ATOM 0 H GLU A 34 -1.192 7.010 -3.678 1.00 0.00 H new ATOM 0 HA GLU A 34 0.806 9.049 -3.021 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.395 7.863 -5.512 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.252 9.489 -5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.855 7.153 -4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.831 7.576 -6.220 1.00 0.00 H new ATOM 482 N MET A 35 -2.346 9.644 -3.749 1.00 0.00 N ATOM 483 CA MET A 35 -3.392 10.659 -3.700 1.00 0.00 C ATOM 484 C MET A 35 -3.986 10.761 -2.299 1.00 0.00 C ATOM 485 O MET A 35 -3.983 11.830 -1.689 1.00 0.00 O ATOM 486 CB MET A 35 -4.494 10.336 -4.711 1.00 0.00 C ATOM 487 CG MET A 35 -4.071 10.541 -6.157 1.00 0.00 C ATOM 488 SD MET A 35 -5.471 10.830 -7.255 1.00 0.00 S ATOM 489 CE MET A 35 -6.492 9.405 -6.886 1.00 0.00 C ATOM 0 H MET A 35 -2.678 8.706 -3.975 1.00 0.00 H new ATOM 0 HA MET A 35 -2.944 11.619 -3.956 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.808 9.301 -4.576 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.362 10.962 -4.503 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.388 11.388 -6.215 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.521 9.664 -6.499 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.960 9.045 -7.803 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.874 8.615 -6.460 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.265 9.686 -6.171 1.00 0.00 H new ATOM 499 N TYR A 36 -4.495 9.642 -1.794 1.00 0.00 N ATOM 500 CA TYR A 36 -5.095 9.607 -0.465 1.00 0.00 C ATOM 501 C TYR A 36 -4.089 9.121 0.574 1.00 0.00 C ATOM 502 O TYR A 36 -4.457 8.489 1.564 1.00 0.00 O ATOM 503 CB TYR A 36 -6.326 8.699 -0.463 1.00 0.00 C ATOM 504 CG TYR A 36 -7.083 8.702 -1.771 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.675 7.908 -2.836 1.00 0.00 C ATOM 506 CD2 TYR A 36 -8.209 9.499 -1.943 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.363 7.909 -4.033 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.905 9.505 -3.137 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.478 8.708 -4.179 1.00 0.00 C ATOM 510 OH TYR A 36 -9.167 8.711 -5.369 1.00 0.00 O ATOM 0 H TYR A 36 -4.504 8.748 -2.285 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.399 10.621 -0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.015 7.679 -0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.997 9.013 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.804 7.279 -2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.546 10.124 -1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.030 7.287 -4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -9.778 10.130 -3.254 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.927 9.327 -5.306 1.00 0.00 H new ATOM 520 N LYS A 37 -2.816 9.423 0.341 1.00 0.00 N ATOM 521 CA LYS A 37 -1.754 9.020 1.256 1.00 0.00 C ATOM 522 C LYS A 37 -2.241 9.050 2.701 1.00 0.00 C ATOM 523 O LYS A 37 -2.496 8.005 3.301 1.00 0.00 O ATOM 524 CB LYS A 37 -0.541 9.939 1.097 1.00 0.00 C ATOM 525 CG LYS A 37 0.589 9.626 2.063 1.00 0.00 C ATOM 526 CD LYS A 37 1.763 10.573 1.873 1.00 0.00 C ATOM 527 CE LYS A 37 2.686 10.565 3.082 1.00 0.00 C ATOM 528 NZ LYS A 37 3.659 11.691 3.044 1.00 0.00 N ATOM 0 H LYS A 37 -2.495 9.946 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.464 7.999 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.167 9.861 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.857 10.972 1.242 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.224 9.699 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.921 8.599 1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.324 10.285 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.393 11.584 1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.091 10.629 3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.226 9.619 3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.270 11.651 3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.244 11.616 2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.144 12.595 3.033 1.00 0.00 H new ATOM 542 N ASP A 38 -2.370 10.251 3.253 1.00 0.00 N ATOM 543 CA ASP A 38 -2.829 10.416 4.627 1.00 0.00 C ATOM 544 C ASP A 38 -4.343 10.255 4.717 1.00 0.00 C ATOM 545 O ASP A 38 -4.878 9.892 5.765 1.00 0.00 O ATOM 546 CB ASP A 38 -2.416 11.787 5.164 1.00 0.00 C ATOM 547 CG ASP A 38 -2.197 11.779 6.665 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.859 10.978 7.356 1.00 0.00 O ATOM 549 OD2 ASP A 38 -1.365 12.576 7.147 1.00 0.00 O ATOM 0 H ASP A 38 -2.163 11.125 2.770 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.363 9.641 5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.500 12.107 4.668 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.185 12.518 4.916 1.00 0.00 H new ATOM 554 N ASP A 39 -5.029 10.530 3.613 1.00 0.00 N ATOM 555 CA ASP A 39 -6.482 10.416 3.566 1.00 0.00 C ATOM 556 C ASP A 39 -6.909 8.955 3.460 1.00 0.00 C ATOM 557 O ASP A 39 -7.741 8.601 2.624 1.00 0.00 O ATOM 558 CB ASP A 39 -7.040 11.211 2.385 1.00 0.00 C ATOM 559 CG ASP A 39 -6.385 12.570 2.241 1.00 0.00 C ATOM 560 OD1 ASP A 39 -5.348 12.659 1.550 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.908 13.546 2.820 1.00 0.00 O ATOM 0 H ASP A 39 -4.602 10.834 2.738 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.884 10.827 4.492 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.895 10.642 1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.115 11.341 2.513 1.00 0.00 H new ATOM 566 N TRP A 40 -6.335 8.113 4.310 1.00 0.00 N ATOM 567 CA TRP A 40 -6.656 6.690 4.311 1.00 0.00 C ATOM 568 C TRP A 40 -8.156 6.470 4.149 1.00 0.00 C ATOM 569 O TRP A 40 -8.587 5.625 3.366 1.00 0.00 O ATOM 570 CB TRP A 40 -6.169 6.037 5.606 1.00 0.00 C ATOM 571 CG TRP A 40 -4.692 6.170 5.820 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.049 7.166 6.499 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.674 5.280 5.350 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.692 6.947 6.480 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.437 5.796 5.782 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.687 4.095 4.609 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.227 5.169 5.495 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.486 3.474 4.324 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.270 4.011 4.767 1.00 0.00 C ATOM 0 H TRP A 40 -5.645 8.390 5.008 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.147 6.228 3.465 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.693 6.486 6.450 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.433 4.980 5.593 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.535 8.002 6.980 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.989 7.544 6.915 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.619 3.672 4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.289 5.582 5.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.485 2.559 3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.348 3.501 4.529 1.00 0.00 H new ATOM 590 N ASN A 41 -8.946 7.237 4.893 1.00 0.00 N ATOM 591 CA ASN A 41 -10.399 7.125 4.831 1.00 0.00 C ATOM 592 C ASN A 41 -10.864 6.865 3.402 1.00 0.00 C ATOM 593 O ASN A 41 -11.715 6.010 3.159 1.00 0.00 O ATOM 594 CB ASN A 41 -11.053 8.400 5.369 1.00 0.00 C ATOM 595 CG ASN A 41 -12.401 8.132 6.009 1.00 0.00 C ATOM 596 OD1 ASN A 41 -12.575 7.148 6.728 1.00 0.00 O ATOM 597 ND2 ASN A 41 -13.363 9.009 5.750 1.00 0.00 N ATOM 0 H ASN A 41 -8.605 7.943 5.546 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.700 6.281 5.451 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.392 8.863 6.101 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.176 9.114 4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -14.291 8.881 6.153 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -13.174 9.811 5.148 1.00 0.00 H new ATOM 604 N LYS A 42 -10.298 7.610 2.457 1.00 0.00 N ATOM 605 CA LYS A 42 -10.652 7.460 1.051 1.00 0.00 C ATOM 606 C LYS A 42 -9.958 6.246 0.441 1.00 0.00 C ATOM 607 O LYS A 42 -10.548 5.516 -0.356 1.00 0.00 O ATOM 608 CB LYS A 42 -10.274 8.722 0.272 1.00 0.00 C ATOM 609 CG LYS A 42 -11.361 9.783 0.268 1.00 0.00 C ATOM 610 CD LYS A 42 -12.546 9.365 -0.586 1.00 0.00 C ATOM 611 CE LYS A 42 -12.217 9.436 -2.069 1.00 0.00 C ATOM 612 NZ LYS A 42 -11.660 8.151 -2.576 1.00 0.00 N ATOM 0 H LYS A 42 -9.592 8.323 2.640 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.730 7.310 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.366 9.146 0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -10.042 8.448 -0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.695 9.967 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.953 10.721 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -12.842 8.349 -0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.397 10.010 -0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.118 9.687 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.499 10.237 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.675 8.294 -2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.690 7.437 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.225 7.823 -3.385 1.00 0.00 H new ATOM 626 N VAL A 43 -8.702 6.036 0.821 1.00 0.00 N ATOM 627 CA VAL A 43 -7.928 4.909 0.314 1.00 0.00 C ATOM 628 C VAL A 43 -8.789 3.656 0.204 1.00 0.00 C ATOM 629 O VAL A 43 -8.871 3.037 -0.857 1.00 0.00 O ATOM 630 CB VAL A 43 -6.716 4.609 1.215 1.00 0.00 C ATOM 631 CG1 VAL A 43 -6.061 3.297 0.811 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.715 5.753 1.161 1.00 0.00 C ATOM 0 H VAL A 43 -8.199 6.632 1.478 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.573 5.190 -0.677 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.066 4.511 2.243 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.207 3.102 1.459 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.782 2.485 0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.724 3.362 -0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.865 5.523 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.369 5.886 0.136 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.192 6.671 1.505 1.00 0.00 H new ATOM 642 N SER A 44 -9.430 3.287 1.309 1.00 0.00 N ATOM 643 CA SER A 44 -10.284 2.105 1.338 1.00 0.00 C ATOM 644 C SER A 44 -11.090 1.984 0.048 1.00 0.00 C ATOM 645 O SER A 44 -11.275 0.888 -0.479 1.00 0.00 O ATOM 646 CB SER A 44 -11.229 2.162 2.540 1.00 0.00 C ATOM 647 OG SER A 44 -12.255 3.117 2.336 1.00 0.00 O ATOM 0 H SER A 44 -9.374 3.789 2.195 1.00 0.00 H new ATOM 0 HA SER A 44 -9.644 1.227 1.429 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.670 1.179 2.707 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.666 2.415 3.438 1.00 0.00 H new ATOM 0 HG SER A 44 -11.956 3.993 2.658 1.00 0.00 H new ATOM 653 N GLU A 45 -11.566 3.120 -0.453 1.00 0.00 N ATOM 654 CA GLU A 45 -12.353 3.141 -1.680 1.00 0.00 C ATOM 655 C GLU A 45 -11.478 2.838 -2.893 1.00 0.00 C ATOM 656 O GLU A 45 -11.658 1.820 -3.563 1.00 0.00 O ATOM 657 CB GLU A 45 -13.031 4.502 -1.854 1.00 0.00 C ATOM 658 CG GLU A 45 -14.185 4.735 -0.893 1.00 0.00 C ATOM 659 CD GLU A 45 -15.200 3.609 -0.918 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.113 3.654 -1.770 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.083 2.685 -0.087 1.00 0.00 O ATOM 0 H GLU A 45 -11.420 4.036 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.118 2.369 -1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.289 5.288 -1.715 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.398 4.587 -2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.794 4.845 0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.681 5.672 -1.147 1.00 0.00 H new ATOM 668 N HIS A 46 -10.530 3.728 -3.169 1.00 0.00 N ATOM 669 CA HIS A 46 -9.627 3.556 -4.301 1.00 0.00 C ATOM 670 C HIS A 46 -9.247 2.088 -4.475 1.00 0.00 C ATOM 671 O HIS A 46 -9.277 1.556 -5.584 1.00 0.00 O ATOM 672 CB HIS A 46 -8.367 4.401 -4.108 1.00 0.00 C ATOM 673 CG HIS A 46 -7.470 4.421 -5.307 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.445 5.461 -6.212 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.561 3.520 -5.747 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.560 5.198 -7.157 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.009 4.026 -6.898 1.00 0.00 N ATOM 0 H HIS A 46 -10.367 4.575 -2.624 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.145 3.888 -5.201 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.658 5.423 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.809 4.017 -3.254 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.020 6.302 -6.160 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.315 2.578 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.327 5.834 -7.998 1.00 0.00 H new ATOM 686 N VAL A 47 -8.888 1.440 -3.371 1.00 0.00 N ATOM 687 CA VAL A 47 -8.502 0.034 -3.401 1.00 0.00 C ATOM 688 C VAL A 47 -9.645 -0.838 -3.908 1.00 0.00 C ATOM 689 O VAL A 47 -9.546 -1.455 -4.968 1.00 0.00 O ATOM 690 CB VAL A 47 -8.073 -0.460 -2.007 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.737 -1.943 -2.046 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.891 0.350 -1.496 1.00 0.00 C ATOM 0 H VAL A 47 -8.856 1.866 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 47 -7.656 -0.048 -4.083 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.906 -0.319 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.436 -2.274 -1.052 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.613 -2.506 -2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -6.920 -2.113 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.601 -0.012 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.052 0.243 -2.183 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.172 1.401 -1.428 1.00 0.00 H new ATOM 702 N GLY A 48 -10.731 -0.885 -3.142 1.00 0.00 N ATOM 703 CA GLY A 48 -11.878 -1.685 -3.531 1.00 0.00 C ATOM 704 C GLY A 48 -12.687 -2.156 -2.338 1.00 0.00 C ATOM 705 O GLY A 48 -13.663 -1.515 -1.949 1.00 0.00 O ATOM 0 H GLY A 48 -10.837 -0.384 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.518 -1.100 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.538 -2.550 -4.100 1.00 0.00 H new ATOM 709 N SER A 49 -12.281 -3.280 -1.757 1.00 0.00 N ATOM 710 CA SER A 49 -12.978 -3.840 -0.605 1.00 0.00 C ATOM 711 C SER A 49 -12.043 -3.950 0.596 1.00 0.00 C ATOM 712 O SER A 49 -12.057 -4.946 1.319 1.00 0.00 O ATOM 713 CB SER A 49 -13.550 -5.217 -0.947 1.00 0.00 C ATOM 714 OG SER A 49 -14.486 -5.638 0.030 1.00 0.00 O ATOM 0 H SER A 49 -11.473 -3.821 -2.065 1.00 0.00 H new ATOM 0 HA SER A 49 -13.797 -3.168 -0.346 1.00 0.00 H new ATOM 0 HB2 SER A 49 -14.031 -5.182 -1.924 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.740 -5.943 -1.016 1.00 0.00 H new ATOM 0 HG SER A 49 -14.075 -5.593 0.918 1.00 0.00 H new ATOM 720 N ARG A 50 -11.230 -2.918 0.801 1.00 0.00 N ATOM 721 CA ARG A 50 -10.286 -2.898 1.912 1.00 0.00 C ATOM 722 C ARG A 50 -10.637 -1.792 2.903 1.00 0.00 C ATOM 723 O ARG A 50 -11.585 -1.034 2.694 1.00 0.00 O ATOM 724 CB ARG A 50 -8.860 -2.701 1.394 1.00 0.00 C ATOM 725 CG ARG A 50 -8.286 -3.930 0.708 1.00 0.00 C ATOM 726 CD ARG A 50 -8.033 -5.054 1.700 1.00 0.00 C ATOM 727 NE ARG A 50 -7.472 -6.238 1.054 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.466 -7.445 1.608 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.990 -7.627 2.813 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.937 -8.473 0.957 1.00 0.00 N ATOM 0 H ARG A 50 -11.206 -2.085 0.212 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.348 -3.857 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.849 -1.866 0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.214 -2.426 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.975 -4.273 -0.064 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.353 -3.667 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.350 -4.706 2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.968 -5.319 2.194 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.062 -6.132 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.399 -6.839 3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.984 -8.555 3.237 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.534 -8.337 0.030 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.933 -9.399 1.384 1.00 0.00 H new ATOM 744 N THR A 51 -9.867 -1.706 3.983 1.00 0.00 N ATOM 745 CA THR A 51 -10.096 -0.695 5.007 1.00 0.00 C ATOM 746 C THR A 51 -8.835 0.121 5.266 1.00 0.00 C ATOM 747 O THR A 51 -7.761 -0.204 4.762 1.00 0.00 O ATOM 748 CB THR A 51 -10.563 -1.331 6.330 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.471 -2.013 6.958 1.00 0.00 O ATOM 750 CG2 THR A 51 -11.705 -2.307 6.088 1.00 0.00 C ATOM 0 H THR A 51 -9.079 -2.325 4.171 1.00 0.00 H new ATOM 0 HA THR A 51 -10.880 -0.037 4.632 1.00 0.00 H new ATOM 0 HB THR A 51 -10.919 -0.535 6.984 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.776 -2.413 7.799 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.018 -2.743 7.037 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.545 -1.779 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.371 -3.098 5.417 1.00 0.00 H new ATOM 758 N GLN A 52 -8.974 1.182 6.055 1.00 0.00 N ATOM 759 CA GLN A 52 -7.845 2.045 6.380 1.00 0.00 C ATOM 760 C GLN A 52 -6.683 1.232 6.942 1.00 0.00 C ATOM 761 O GLN A 52 -5.601 1.190 6.355 1.00 0.00 O ATOM 762 CB GLN A 52 -8.267 3.116 7.387 1.00 0.00 C ATOM 763 CG GLN A 52 -8.978 4.301 6.753 1.00 0.00 C ATOM 764 CD GLN A 52 -9.979 4.950 7.688 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.045 4.395 7.956 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.640 6.131 8.191 1.00 0.00 N ATOM 0 H GLN A 52 -9.857 1.464 6.481 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.515 2.530 5.461 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.923 2.665 8.131 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.384 3.474 7.916 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.239 5.042 6.447 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.491 3.971 5.850 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.746 6.554 7.941 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -10.274 6.615 8.827 1.00 0.00 H new ATOM 775 N ASP A 53 -6.914 0.589 8.081 1.00 0.00 N ATOM 776 CA ASP A 53 -5.886 -0.224 8.722 1.00 0.00 C ATOM 777 C ASP A 53 -5.289 -1.222 7.735 1.00 0.00 C ATOM 778 O ASP A 53 -4.106 -1.150 7.405 1.00 0.00 O ATOM 779 CB ASP A 53 -6.470 -0.965 9.926 1.00 0.00 C ATOM 780 CG ASP A 53 -5.639 -2.170 10.322 1.00 0.00 C ATOM 781 OD1 ASP A 53 -4.400 -2.035 10.405 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.228 -3.247 10.550 1.00 0.00 O ATOM 0 H ASP A 53 -7.803 0.615 8.580 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.092 0.440 9.064 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.539 -0.281 10.772 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.485 -1.288 9.693 1.00 0.00 H new ATOM 787 N GLU A 54 -6.116 -2.153 7.270 1.00 0.00 N ATOM 788 CA GLU A 54 -5.668 -3.167 6.322 1.00 0.00 C ATOM 789 C GLU A 54 -4.707 -2.569 5.298 1.00 0.00 C ATOM 790 O GLU A 54 -3.619 -3.097 5.069 1.00 0.00 O ATOM 791 CB GLU A 54 -6.866 -3.795 5.608 1.00 0.00 C ATOM 792 CG GLU A 54 -7.704 -4.694 6.500 1.00 0.00 C ATOM 793 CD GLU A 54 -8.977 -5.165 5.824 1.00 0.00 C ATOM 794 OE1 GLU A 54 -9.577 -4.372 5.069 1.00 0.00 O ATOM 795 OE2 GLU A 54 -9.373 -6.328 6.049 1.00 0.00 O ATOM 0 H GLU A 54 -7.099 -2.226 7.534 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.141 -3.941 6.880 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.498 -3.001 5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.508 -4.374 4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.112 -5.560 6.795 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.960 -4.157 7.413 1.00 0.00 H new ATOM 802 N CYS A 55 -5.119 -1.464 4.686 1.00 0.00 N ATOM 803 CA CYS A 55 -4.296 -0.793 3.685 1.00 0.00 C ATOM 804 C CYS A 55 -2.942 -0.402 4.268 1.00 0.00 C ATOM 805 O CYS A 55 -1.901 -0.635 3.653 1.00 0.00 O ATOM 806 CB CYS A 55 -5.014 0.448 3.154 1.00 0.00 C ATOM 807 SG CYS A 55 -6.358 0.086 2.000 1.00 0.00 S ATOM 0 H CYS A 55 -6.017 -1.014 4.865 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.129 -1.488 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.415 1.011 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.287 1.091 2.658 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.449 -0.153 2.666 1.00 0.00 H new ATOM 813 N ILE A 56 -2.964 0.194 5.455 1.00 0.00 N ATOM 814 CA ILE A 56 -1.738 0.618 6.119 1.00 0.00 C ATOM 815 C ILE A 56 -0.806 -0.565 6.360 1.00 0.00 C ATOM 816 O ILE A 56 0.395 -0.486 6.101 1.00 0.00 O ATOM 817 CB ILE A 56 -2.036 1.305 7.465 1.00 0.00 C ATOM 818 CG1 ILE A 56 -2.913 2.540 7.249 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.739 1.685 8.164 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.680 2.960 8.484 1.00 0.00 C ATOM 0 H ILE A 56 -3.817 0.394 5.977 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.250 1.332 5.456 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.577 0.605 8.102 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.285 3.369 6.922 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.619 2.338 6.444 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.966 2.169 9.114 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.148 0.788 8.347 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.173 2.370 7.533 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.280 3.841 8.257 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.334 2.147 8.800 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.979 3.194 9.285 1.00 0.00 H new ATOM 832 N LEU A 57 -1.368 -1.662 6.856 1.00 0.00 N ATOM 833 CA LEU A 57 -0.588 -2.864 7.131 1.00 0.00 C ATOM 834 C LEU A 57 0.086 -3.377 5.862 1.00 0.00 C ATOM 835 O LEU A 57 1.309 -3.511 5.807 1.00 0.00 O ATOM 836 CB LEU A 57 -1.484 -3.953 7.722 1.00 0.00 C ATOM 837 CG LEU A 57 -2.371 -3.529 8.894 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.362 -4.630 9.238 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.521 -3.175 10.106 1.00 0.00 C ATOM 0 H LEU A 57 -2.361 -1.744 7.076 1.00 0.00 H new ATOM 0 HA LEU A 57 0.186 -2.608 7.854 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.124 -4.339 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.851 -4.778 8.051 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.932 -2.643 8.598 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.985 -4.311 10.074 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.993 -4.835 8.373 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.820 -5.534 9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.169 -2.876 10.930 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.933 -4.043 10.404 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.852 -2.352 9.853 1.00 0.00 H new ATOM 851 N HIS A 58 -0.720 -3.661 4.844 1.00 0.00 N ATOM 852 CA HIS A 58 -0.201 -4.157 3.574 1.00 0.00 C ATOM 853 C HIS A 58 1.053 -3.391 3.163 1.00 0.00 C ATOM 854 O HIS A 58 2.023 -3.979 2.684 1.00 0.00 O ATOM 855 CB HIS A 58 -1.266 -4.039 2.483 1.00 0.00 C ATOM 856 CG HIS A 58 -0.931 -4.796 1.235 1.00 0.00 C ATOM 857 ND1 HIS A 58 -1.141 -4.493 -0.068 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.304 -6.024 1.245 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.642 -5.533 -0.813 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -0.141 -6.443 0.003 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.734 -3.556 4.873 1.00 0.00 H new ATOM 0 HA HIS A 58 0.062 -5.207 3.702 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.217 -4.402 2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.404 -2.987 2.234 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.006 -6.560 2.130 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.657 -5.597 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.297 -7.320 -0.278 1.00 0.00 H new ATOM 869 N PHE A 59 1.025 -2.076 3.352 1.00 0.00 N ATOM 870 CA PHE A 59 2.159 -1.229 2.999 1.00 0.00 C ATOM 871 C PHE A 59 3.386 -1.588 3.831 1.00 0.00 C ATOM 872 O PHE A 59 4.430 -1.957 3.292 1.00 0.00 O ATOM 873 CB PHE A 59 1.804 0.246 3.203 1.00 0.00 C ATOM 874 CG PHE A 59 2.969 1.174 3.013 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.284 1.664 1.755 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.750 1.558 4.091 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.355 2.519 1.577 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.822 2.413 3.919 1.00 0.00 C ATOM 879 CZ PHE A 59 5.126 2.893 2.660 1.00 0.00 C ATOM 0 H PHE A 59 0.230 -1.574 3.747 1.00 0.00 H new ATOM 0 HA PHE A 59 2.393 -1.397 1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 59 1.013 0.521 2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.403 0.380 4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.685 1.374 0.904 1.00 0.00 H new ATOM 0 HD2 PHE A 59 3.518 1.185 5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.589 2.894 0.592 1.00 0.00 H new ATOM 0 HE2 PHE A 59 5.422 2.706 4.768 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.965 3.559 2.523 1.00 0.00 H new ATOM 889 N LEU A 60 3.253 -1.478 5.148 1.00 0.00 N ATOM 890 CA LEU A 60 4.351 -1.790 6.057 1.00 0.00 C ATOM 891 C LEU A 60 5.117 -3.020 5.582 1.00 0.00 C ATOM 892 O LEU A 60 6.347 -3.057 5.635 1.00 0.00 O ATOM 893 CB LEU A 60 3.817 -2.022 7.472 1.00 0.00 C ATOM 894 CG LEU A 60 3.667 -0.776 8.345 1.00 0.00 C ATOM 895 CD1 LEU A 60 5.000 -0.057 8.484 1.00 0.00 C ATOM 896 CD2 LEU A 60 2.614 0.158 7.766 1.00 0.00 C ATOM 0 H LEU A 60 2.396 -1.175 5.611 1.00 0.00 H new ATOM 0 HA LEU A 60 5.034 -0.941 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.844 -2.508 7.397 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.483 -2.719 7.980 1.00 0.00 H new ATOM 0 HG LEU A 60 3.341 -1.089 9.337 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.873 0.827 9.109 1.00 0.00 H new ATOM 0 HD12 LEU A 60 5.728 -0.725 8.945 1.00 0.00 H new ATOM 0 HD13 LEU A 60 5.356 0.243 7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 60 2.521 1.039 8.401 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.911 0.463 6.762 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.655 -0.359 7.720 1.00 0.00 H new