USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 447 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 58 GLN : amide:sc= -0.861 K(o=-2.2,f=-1.1) USER MOD Set 1.2: A 59 ASN : amide:sc= -0.0435 X(o=-2.2,f=-2.5!) USER MOD Set 1.3: A 62 MET CE :methyl -171:sc= -1.28 (180deg=-0.518) USER MOD Set 2.1: A 49 THR OG1 : rot 73:sc= 1.3 USER MOD Set 2.2: A 52 GLN : amide:sc= 1.13 K(o=2.4,f=-3.1!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.262 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.11) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.344 K(o=-0.34,f=-5.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0211 (180deg=-0.248) USER MOD Single : A 31 ASN : amide:sc= -6.05! C(o=-6!,f=-5.2!) USER MOD Single : A 32 MET CE :methyl -158:sc= -0.175 (180deg=-0.783) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.02 K(o=-1,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 149:sc=-0.00552 (180deg=-1.16) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -1.121 7.983 2.505 1.00 0.00 N ATOM 265 CA TYR A 16 -1.416 6.568 2.366 1.00 0.00 C ATOM 266 C TYR A 16 -2.646 6.353 1.495 1.00 0.00 C ATOM 267 O TYR A 16 -3.495 7.236 1.371 1.00 0.00 O ATOM 268 CB TYR A 16 -1.632 5.943 3.744 1.00 0.00 C ATOM 269 CG TYR A 16 -2.531 6.758 4.648 1.00 0.00 C ATOM 270 CD1 TYR A 16 -3.914 6.640 4.574 1.00 0.00 C ATOM 271 CD2 TYR A 16 -1.997 7.644 5.575 1.00 0.00 C ATOM 272 CE1 TYR A 16 -4.738 7.383 5.397 1.00 0.00 C ATOM 273 CE2 TYR A 16 -2.815 8.389 6.403 1.00 0.00 C ATOM 274 CZ TYR A 16 -4.184 8.256 6.310 1.00 0.00 C ATOM 275 OH TYR A 16 -5.001 8.997 7.132 1.00 0.00 O ATOM 0 HA TYR A 16 -0.567 6.085 1.882 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.062 4.949 3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.665 5.813 4.230 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.351 5.956 3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.925 7.752 5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.811 7.281 5.326 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.384 9.072 7.120 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.452 9.561 7.716 1.00 0.00 H new ATOM 285 N THR A 17 -2.733 5.173 0.897 1.00 0.00 N ATOM 286 CA THR A 17 -3.857 4.833 0.036 1.00 0.00 C ATOM 287 C THR A 17 -4.898 4.019 0.796 1.00 0.00 C ATOM 288 O THR A 17 -4.653 3.574 1.918 1.00 0.00 O ATOM 289 CB THR A 17 -3.397 4.038 -1.202 1.00 0.00 C ATOM 290 OG1 THR A 17 -4.502 3.821 -2.087 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.799 2.699 -0.797 1.00 0.00 C ATOM 0 H THR A 17 -2.037 4.434 0.993 1.00 0.00 H new ATOM 0 HA THR A 17 -4.303 5.772 -0.294 1.00 0.00 H new ATOM 0 HB THR A 17 -2.631 4.622 -1.713 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.199 3.317 -2.871 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.482 2.157 -1.688 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.939 2.866 -0.149 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.547 2.113 -0.263 1.00 0.00 H new ATOM 299 N LYS A 18 -6.059 3.826 0.179 1.00 0.00 N ATOM 300 CA LYS A 18 -7.140 3.066 0.797 1.00 0.00 C ATOM 301 C LYS A 18 -6.699 1.637 1.100 1.00 0.00 C ATOM 302 O LYS A 18 -7.260 0.976 1.974 1.00 0.00 O ATOM 303 CB LYS A 18 -8.363 3.053 -0.120 1.00 0.00 C ATOM 304 CG LYS A 18 -8.088 2.445 -1.485 1.00 0.00 C ATOM 305 CD LYS A 18 -9.303 2.546 -2.390 1.00 0.00 C ATOM 306 CE LYS A 18 -9.057 1.878 -3.734 1.00 0.00 C ATOM 307 NZ LYS A 18 -7.964 2.542 -4.496 1.00 0.00 N ATOM 0 H LYS A 18 -6.276 4.186 -0.750 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.402 3.550 1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.164 2.494 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.721 4.074 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.243 2.955 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.805 1.399 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.160 2.080 -1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.556 3.595 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.804 0.830 -3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.974 1.900 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.930 2.157 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.142 3.566 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.055 2.368 -4.022 1.00 0.00 H new ATOM 321 N TYR A 19 -5.693 1.168 0.370 1.00 0.00 N ATOM 322 CA TYR A 19 -5.170 -0.174 0.549 1.00 0.00 C ATOM 323 C TYR A 19 -4.339 -0.273 1.823 1.00 0.00 C ATOM 324 O TYR A 19 -4.559 -1.154 2.656 1.00 0.00 O ATOM 325 CB TYR A 19 -4.315 -0.547 -0.655 1.00 0.00 C ATOM 326 CG TYR A 19 -5.009 -1.465 -1.630 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.082 -2.830 -1.393 1.00 0.00 C ATOM 328 CD2 TYR A 19 -5.590 -0.965 -2.785 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.717 -3.675 -2.284 1.00 0.00 C ATOM 330 CE2 TYR A 19 -6.228 -1.801 -3.682 1.00 0.00 C ATOM 331 CZ TYR A 19 -6.288 -3.155 -3.427 1.00 0.00 C ATOM 332 OH TYR A 19 -6.921 -3.992 -4.317 1.00 0.00 O ATOM 0 H TYR A 19 -5.222 1.706 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.009 -0.865 0.637 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.018 0.364 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.401 -1.027 -0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.636 -3.239 -0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.543 0.095 -2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.766 -4.736 -2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.677 -1.396 -4.577 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.270 -3.468 -5.068 1.00 0.00 H new ATOM 342 N GLN A 20 -3.378 0.632 1.959 1.00 0.00 N ATOM 343 CA GLN A 20 -2.505 0.661 3.128 1.00 0.00 C ATOM 344 C GLN A 20 -3.316 0.692 4.421 1.00 0.00 C ATOM 345 O GLN A 20 -3.060 -0.085 5.342 1.00 0.00 O ATOM 346 CB GLN A 20 -1.577 1.875 3.065 1.00 0.00 C ATOM 347 CG GLN A 20 -0.529 1.783 1.969 1.00 0.00 C ATOM 348 CD GLN A 20 0.354 3.014 1.904 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.065 3.963 1.176 1.00 0.00 O ATOM 350 NE2 GLN A 20 1.439 3.004 2.670 1.00 0.00 N ATOM 0 H GLN A 20 -3.182 1.359 1.271 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.906 -0.250 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.176 2.772 2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.076 1.989 4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.092 0.903 2.138 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.024 1.644 1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.640 2.196 3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.071 3.805 2.670 1.00 0.00 H new ATOM 359 N THR A 21 -4.292 1.592 4.483 1.00 0.00 N ATOM 360 CA THR A 21 -5.137 1.725 5.666 1.00 0.00 C ATOM 361 C THR A 21 -6.047 0.513 5.836 1.00 0.00 C ATOM 362 O THR A 21 -6.458 0.189 6.949 1.00 0.00 O ATOM 363 CB THR A 21 -6.003 2.997 5.601 1.00 0.00 C ATOM 364 OG1 THR A 21 -6.864 3.062 6.743 1.00 0.00 O ATOM 365 CG2 THR A 21 -6.837 3.024 4.328 1.00 0.00 C ATOM 0 H THR A 21 -4.518 2.240 3.729 1.00 0.00 H new ATOM 0 HA THR A 21 -4.466 1.794 6.523 1.00 0.00 H new ATOM 0 HB THR A 21 -5.338 3.861 5.597 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.410 3.874 6.695 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.439 3.932 4.307 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.177 3.006 3.460 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.492 2.153 4.304 1.00 0.00 H new ATOM 373 N LEU A 22 -6.357 -0.153 4.728 1.00 0.00 N ATOM 374 CA LEU A 22 -7.220 -1.329 4.749 1.00 0.00 C ATOM 375 C LEU A 22 -6.599 -2.452 5.579 1.00 0.00 C ATOM 376 O LEU A 22 -7.290 -3.146 6.322 1.00 0.00 O ATOM 377 CB LEU A 22 -7.485 -1.805 3.311 1.00 0.00 C ATOM 378 CG LEU A 22 -7.377 -3.317 3.070 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.569 -4.048 3.667 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.266 -3.610 1.581 1.00 0.00 C ATOM 0 H LEU A 22 -6.021 0.104 3.800 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.167 -1.056 5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.485 -1.482 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.782 -1.301 2.648 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.475 -3.677 3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.469 -5.118 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.606 -3.866 4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.487 -3.685 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.190 -4.686 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.150 -3.231 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.378 -3.122 1.179 1.00 0.00 H new ATOM 392 N GLU A 23 -5.291 -2.618 5.447 1.00 0.00 N ATOM 393 CA GLU A 23 -4.571 -3.662 6.165 1.00 0.00 C ATOM 394 C GLU A 23 -4.345 -3.287 7.629 1.00 0.00 C ATOM 395 O GLU A 23 -4.609 -4.084 8.533 1.00 0.00 O ATOM 396 CB GLU A 23 -3.233 -3.925 5.475 1.00 0.00 C ATOM 397 CG GLU A 23 -3.370 -4.656 4.150 1.00 0.00 C ATOM 398 CD GLU A 23 -4.041 -6.008 4.294 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.354 -6.972 4.693 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.253 -6.101 4.011 1.00 0.00 O ATOM 0 H GLU A 23 -4.703 -2.040 4.846 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.178 -4.567 6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.727 -2.975 5.306 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.598 -4.510 6.140 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.946 -4.041 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.382 -4.790 3.710 1.00 0.00 H new ATOM 407 N LEU A 24 -3.867 -2.070 7.857 1.00 0.00 N ATOM 408 CA LEU A 24 -3.589 -1.598 9.209 1.00 0.00 C ATOM 409 C LEU A 24 -4.856 -1.539 10.059 1.00 0.00 C ATOM 410 O LEU A 24 -4.801 -1.747 11.271 1.00 0.00 O ATOM 411 CB LEU A 24 -2.926 -0.219 9.163 1.00 0.00 C ATOM 412 CG LEU A 24 -1.592 -0.163 8.415 1.00 0.00 C ATOM 413 CD1 LEU A 24 -1.034 1.252 8.424 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.593 -1.133 9.030 1.00 0.00 C ATOM 0 H LEU A 24 -3.663 -1.391 7.123 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.908 -2.312 9.673 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.616 0.483 8.696 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.766 0.124 10.185 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.766 -0.458 7.380 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.085 1.272 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.740 1.925 7.938 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.876 1.574 9.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.349 -1.079 8.485 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.424 -0.868 10.074 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.988 -2.147 8.972 1.00 0.00 H new ATOM 426 N GLU A 25 -5.993 -1.261 9.428 1.00 0.00 N ATOM 427 CA GLU A 25 -7.256 -1.175 10.155 1.00 0.00 C ATOM 428 C GLU A 25 -7.764 -2.560 10.539 1.00 0.00 C ATOM 429 O GLU A 25 -8.319 -2.746 11.620 1.00 0.00 O ATOM 430 CB GLU A 25 -8.316 -0.435 9.330 1.00 0.00 C ATOM 431 CG GLU A 25 -8.812 -1.211 8.121 1.00 0.00 C ATOM 432 CD GLU A 25 -9.916 -0.483 7.379 1.00 0.00 C ATOM 433 OE1 GLU A 25 -11.098 -0.679 7.734 1.00 0.00 O ATOM 434 OE2 GLU A 25 -9.599 0.282 6.445 1.00 0.00 O ATOM 0 H GLU A 25 -6.067 -1.093 8.425 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.070 -0.610 11.068 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -9.165 -0.203 9.973 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.901 0.515 8.994 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.979 -1.391 7.442 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.177 -2.186 8.443 1.00 0.00 H new ATOM 441 N LYS A 26 -7.564 -3.529 9.650 1.00 0.00 N ATOM 442 CA LYS A 26 -8.006 -4.897 9.899 1.00 0.00 C ATOM 443 C LYS A 26 -7.437 -5.430 11.208 1.00 0.00 C ATOM 444 O LYS A 26 -8.136 -6.095 11.974 1.00 0.00 O ATOM 445 CB LYS A 26 -7.598 -5.806 8.739 1.00 0.00 C ATOM 446 CG LYS A 26 -8.503 -5.680 7.524 1.00 0.00 C ATOM 447 CD LYS A 26 -9.896 -6.223 7.808 1.00 0.00 C ATOM 448 CE LYS A 26 -10.803 -6.093 6.596 1.00 0.00 C ATOM 449 NZ LYS A 26 -10.277 -6.848 5.425 1.00 0.00 N ATOM 0 H LYS A 26 -7.099 -3.392 8.752 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.093 -4.889 9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.575 -5.571 8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.602 -6.841 9.080 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.573 -4.633 7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.065 -6.220 6.685 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.826 -7.271 8.101 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.333 -5.685 8.650 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.799 -6.459 6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.908 -5.041 6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.017 -6.920 4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.453 -6.350 5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.994 -7.802 5.726 1.00 0.00 H new ATOM 463 N GLU A 27 -6.166 -5.138 11.463 1.00 0.00 N ATOM 464 CA GLU A 27 -5.514 -5.591 12.686 1.00 0.00 C ATOM 465 C GLU A 27 -5.791 -4.627 13.836 1.00 0.00 C ATOM 466 O GLU A 27 -5.853 -5.032 14.998 1.00 0.00 O ATOM 467 CB GLU A 27 -4.006 -5.727 12.464 1.00 0.00 C ATOM 468 CG GLU A 27 -3.313 -4.410 12.155 1.00 0.00 C ATOM 469 CD GLU A 27 -1.851 -4.591 11.797 1.00 0.00 C ATOM 470 OE1 GLU A 27 -1.026 -4.736 12.723 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.531 -4.586 10.589 1.00 0.00 O ATOM 0 H GLU A 27 -5.569 -4.592 10.842 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.922 -6.567 12.949 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.555 -6.165 13.354 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.830 -6.422 11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.827 -3.918 11.329 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.393 -3.750 13.019 1.00 0.00 H new ATOM 478 N PHE A 28 -5.959 -3.355 13.499 1.00 0.00 N ATOM 479 CA PHE A 28 -6.237 -2.319 14.486 1.00 0.00 C ATOM 480 C PHE A 28 -7.475 -2.662 15.311 1.00 0.00 C ATOM 481 O PHE A 28 -7.664 -2.147 16.415 1.00 0.00 O ATOM 482 CB PHE A 28 -6.428 -0.966 13.799 1.00 0.00 C ATOM 483 CG PHE A 28 -6.571 0.181 14.759 1.00 0.00 C ATOM 484 CD1 PHE A 28 -5.458 0.727 15.377 1.00 0.00 C ATOM 485 CD2 PHE A 28 -7.819 0.712 15.044 1.00 0.00 C ATOM 486 CE1 PHE A 28 -5.586 1.780 16.264 1.00 0.00 C ATOM 487 CE2 PHE A 28 -7.954 1.765 15.928 1.00 0.00 C ATOM 488 CZ PHE A 28 -6.836 2.300 16.539 1.00 0.00 C ATOM 0 H PHE A 28 -5.907 -3.013 12.539 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.381 -2.261 15.159 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.577 -0.777 13.144 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -7.314 -1.011 13.166 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.478 0.325 15.163 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.696 0.298 14.569 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.710 2.195 16.741 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -8.932 2.170 16.141 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.939 3.123 17.230 1.00 0.00 H new ATOM 498 N LEU A 29 -8.315 -3.534 14.766 1.00 0.00 N ATOM 499 CA LEU A 29 -9.556 -3.923 15.424 1.00 0.00 C ATOM 500 C LEU A 29 -9.287 -4.665 16.718 1.00 0.00 C ATOM 501 O LEU A 29 -9.747 -4.270 17.790 1.00 0.00 O ATOM 502 CB LEU A 29 -10.399 -4.804 14.497 1.00 0.00 C ATOM 503 CG LEU A 29 -10.502 -4.323 13.047 1.00 0.00 C ATOM 504 CD1 LEU A 29 -11.424 -5.232 12.248 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.990 -2.884 12.988 1.00 0.00 C ATOM 0 H LEU A 29 -8.158 -3.987 13.866 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.104 -3.010 15.656 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.979 -5.810 14.499 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -11.405 -4.878 14.910 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.507 -4.363 12.604 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.485 -4.875 11.220 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -11.030 -6.248 12.256 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.418 -5.225 12.694 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -11.055 -2.564 11.948 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.974 -2.814 13.451 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.291 -2.241 13.522 1.00 0.00 H new ATOM 517 N PHE A 30 -8.538 -5.742 16.602 1.00 0.00 N ATOM 518 CA PHE A 30 -8.202 -6.570 17.750 1.00 0.00 C ATOM 519 C PHE A 30 -7.006 -6.003 18.504 1.00 0.00 C ATOM 520 O PHE A 30 -7.113 -5.637 19.675 1.00 0.00 O ATOM 521 CB PHE A 30 -7.908 -8.004 17.294 1.00 0.00 C ATOM 522 CG PHE A 30 -8.018 -9.031 18.387 1.00 0.00 C ATOM 523 CD1 PHE A 30 -9.205 -9.195 19.084 1.00 0.00 C ATOM 524 CD2 PHE A 30 -6.938 -9.834 18.713 1.00 0.00 C ATOM 525 CE1 PHE A 30 -9.311 -10.141 20.086 1.00 0.00 C ATOM 526 CE2 PHE A 30 -7.038 -10.783 19.713 1.00 0.00 C ATOM 527 CZ PHE A 30 -8.226 -10.936 20.401 1.00 0.00 C ATOM 0 H PHE A 30 -8.146 -6.069 15.719 1.00 0.00 H new ATOM 0 HA PHE A 30 -9.056 -6.577 18.427 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.598 -8.267 16.492 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.903 -8.042 16.875 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -10.057 -8.577 18.841 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -6.006 -9.717 18.179 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.241 -10.259 20.622 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.188 -11.404 19.956 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.306 -11.676 21.184 1.00 0.00 H new ATOM 537 N ASN A 31 -5.879 -5.917 17.809 1.00 0.00 N ATOM 538 CA ASN A 31 -4.626 -5.415 18.393 1.00 0.00 C ATOM 539 C ASN A 31 -4.280 -6.093 19.716 1.00 0.00 C ATOM 540 O ASN A 31 -3.303 -5.727 20.370 1.00 0.00 O ATOM 541 CB ASN A 31 -4.706 -3.914 18.626 1.00 0.00 C ATOM 542 CG ASN A 31 -4.634 -3.105 17.346 1.00 0.00 C ATOM 543 OD1 ASN A 31 -5.165 -1.997 17.272 1.00 0.00 O ATOM 544 ND2 ASN A 31 -3.969 -3.650 16.332 1.00 0.00 N ATOM 0 H ASN A 31 -5.800 -6.190 16.829 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.842 -5.648 17.673 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.638 -3.682 19.142 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.892 -3.612 19.285 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.884 -3.147 15.449 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -3.544 -4.571 16.437 1.00 0.00 H new ATOM 551 N MET A 32 -5.069 -7.074 20.105 1.00 0.00 N ATOM 552 CA MET A 32 -4.849 -7.784 21.351 1.00 0.00 C ATOM 553 C MET A 32 -3.925 -8.965 21.128 1.00 0.00 C ATOM 554 O MET A 32 -3.496 -9.624 22.076 1.00 0.00 O ATOM 555 CB MET A 32 -6.180 -8.264 21.917 1.00 0.00 C ATOM 556 CG MET A 32 -6.909 -7.215 22.737 1.00 0.00 C ATOM 557 SD MET A 32 -6.024 -6.770 24.244 1.00 0.00 S ATOM 558 CE MET A 32 -5.989 -8.345 25.099 1.00 0.00 C ATOM 0 H MET A 32 -5.875 -7.400 19.572 1.00 0.00 H new ATOM 0 HA MET A 32 -4.382 -7.105 22.064 1.00 0.00 H new ATOM 0 HB2 MET A 32 -6.822 -8.580 21.094 1.00 0.00 H new ATOM 0 HB3 MET A 32 -6.005 -9.141 22.539 1.00 0.00 H new ATOM 0 HG2 MET A 32 -7.055 -6.322 22.129 1.00 0.00 H new ATOM 0 HG3 MET A 32 -7.899 -7.588 22.999 1.00 0.00 H new ATOM 0 HE1 MET A 32 -5.843 -8.177 26.166 1.00 0.00 H new ATOM 0 HE2 MET A 32 -6.933 -8.867 24.939 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.170 -8.951 24.712 1.00 0.00 H new ATOM 568 N TYR A 33 -3.620 -9.218 19.864 1.00 0.00 N ATOM 569 CA TYR A 33 -2.753 -10.331 19.497 1.00 0.00 C ATOM 570 C TYR A 33 -2.489 -10.353 17.997 1.00 0.00 C ATOM 571 O TYR A 33 -3.332 -9.942 17.199 1.00 0.00 O ATOM 572 CB TYR A 33 -3.386 -11.657 19.930 1.00 0.00 C ATOM 573 CG TYR A 33 -2.530 -12.868 19.636 1.00 0.00 C ATOM 574 CD1 TYR A 33 -1.502 -13.240 20.493 1.00 0.00 C ATOM 575 CD2 TYR A 33 -2.749 -13.638 18.502 1.00 0.00 C ATOM 576 CE1 TYR A 33 -0.717 -14.346 20.228 1.00 0.00 C ATOM 577 CE2 TYR A 33 -1.969 -14.746 18.230 1.00 0.00 C ATOM 578 CZ TYR A 33 -0.955 -15.096 19.096 1.00 0.00 C ATOM 579 OH TYR A 33 -0.176 -16.198 18.829 1.00 0.00 O ATOM 0 H TYR A 33 -3.959 -8.669 19.074 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.801 -10.198 20.011 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.590 -11.619 21.000 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.346 -11.772 19.427 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.313 -12.655 21.381 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.542 -13.367 17.821 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.079 -14.621 20.904 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.153 -15.335 17.343 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.475 -16.616 17.994 1.00 0.00 H new ATOM 589 N LEU A 34 -1.311 -10.835 17.623 1.00 0.00 N ATOM 590 CA LEU A 34 -0.927 -10.927 16.221 1.00 0.00 C ATOM 591 C LEU A 34 -0.204 -12.246 15.963 1.00 0.00 C ATOM 592 O LEU A 34 0.492 -12.761 16.839 1.00 0.00 O ATOM 593 CB LEU A 34 -0.036 -9.745 15.833 1.00 0.00 C ATOM 594 CG LEU A 34 -0.013 -9.412 14.339 1.00 0.00 C ATOM 595 CD1 LEU A 34 -1.389 -8.962 13.870 1.00 0.00 C ATOM 596 CD2 LEU A 34 1.025 -8.339 14.052 1.00 0.00 C ATOM 0 H LEU A 34 -0.602 -11.170 18.275 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.827 -10.894 15.607 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.369 -8.864 16.381 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.983 -9.956 16.158 1.00 0.00 H new ATOM 0 HG LEU A 34 0.259 -10.313 13.789 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.353 -8.730 12.806 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.111 -9.760 14.043 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.690 -8.074 14.425 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.029 -8.113 12.986 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.781 -7.437 14.613 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.010 -8.697 14.351 1.00 0.00 H new ATOM 608 N THR A 35 -0.370 -12.788 14.763 1.00 0.00 N ATOM 609 CA THR A 35 0.257 -14.056 14.412 1.00 0.00 C ATOM 610 C THR A 35 1.236 -13.897 13.255 1.00 0.00 C ATOM 611 O THR A 35 1.169 -12.928 12.498 1.00 0.00 O ATOM 612 CB THR A 35 -0.797 -15.114 14.037 1.00 0.00 C ATOM 613 OG1 THR A 35 -0.154 -16.309 13.579 1.00 0.00 O ATOM 614 CG2 THR A 35 -1.733 -14.591 12.958 1.00 0.00 C ATOM 0 H THR A 35 -0.931 -12.372 14.020 1.00 0.00 H new ATOM 0 HA THR A 35 0.804 -14.389 15.294 1.00 0.00 H new ATOM 0 HB THR A 35 -1.384 -15.337 14.928 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.832 -16.976 13.344 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.468 -15.357 12.711 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.246 -13.700 13.321 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.157 -14.340 12.067 1.00 0.00 H new ATOM 622 N ARG A 36 2.148 -14.856 13.130 1.00 0.00 N ATOM 623 CA ARG A 36 3.142 -14.835 12.064 1.00 0.00 C ATOM 624 C ARG A 36 2.460 -14.898 10.704 1.00 0.00 C ATOM 625 O ARG A 36 2.889 -14.249 9.751 1.00 0.00 O ATOM 626 CB ARG A 36 4.108 -16.009 12.221 1.00 0.00 C ATOM 627 CG ARG A 36 5.352 -15.896 11.354 1.00 0.00 C ATOM 628 CD ARG A 36 6.297 -17.063 11.581 1.00 0.00 C ATOM 629 NE ARG A 36 5.708 -18.335 11.170 1.00 0.00 N ATOM 630 CZ ARG A 36 6.390 -19.475 11.103 1.00 0.00 C ATOM 631 NH1 ARG A 36 7.680 -19.499 11.409 1.00 0.00 N ATOM 632 NH2 ARG A 36 5.781 -20.592 10.727 1.00 0.00 N ATOM 0 H ARG A 36 2.219 -15.659 13.755 1.00 0.00 H new ATOM 0 HA ARG A 36 3.705 -13.904 12.131 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.409 -16.083 13.266 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.586 -16.933 11.974 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.063 -15.860 10.304 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.867 -14.961 11.575 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.220 -16.895 11.026 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.565 -17.112 12.636 1.00 0.00 H new ATOM 0 HE ARG A 36 4.719 -18.350 10.921 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.152 -18.642 11.697 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.200 -20.375 11.357 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.789 -20.577 10.489 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.305 -21.466 10.676 1.00 0.00 H new ATOM 646 N ASP A 37 1.394 -15.686 10.627 1.00 0.00 N ATOM 647 CA ASP A 37 0.639 -15.836 9.388 1.00 0.00 C ATOM 648 C ASP A 37 0.037 -14.501 8.964 1.00 0.00 C ATOM 649 O ASP A 37 -0.253 -14.282 7.787 1.00 0.00 O ATOM 650 CB ASP A 37 -0.468 -16.877 9.560 1.00 0.00 C ATOM 651 CG ASP A 37 0.070 -18.237 9.963 1.00 0.00 C ATOM 652 OD1 ASP A 37 0.357 -18.430 11.163 1.00 0.00 O ATOM 653 OD2 ASP A 37 0.203 -19.109 9.078 1.00 0.00 O ATOM 0 H ASP A 37 1.032 -16.232 11.409 1.00 0.00 H new ATOM 0 HA ASP A 37 1.323 -16.175 8.610 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.174 -16.531 10.315 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.022 -16.971 8.626 1.00 0.00 H new ATOM 658 N ARG A 38 -0.148 -13.611 9.936 1.00 0.00 N ATOM 659 CA ARG A 38 -0.713 -12.293 9.674 1.00 0.00 C ATOM 660 C ARG A 38 0.367 -11.327 9.196 1.00 0.00 C ATOM 661 O ARG A 38 0.253 -10.740 8.124 1.00 0.00 O ATOM 662 CB ARG A 38 -1.382 -11.742 10.934 1.00 0.00 C ATOM 663 CG ARG A 38 -2.109 -10.426 10.713 1.00 0.00 C ATOM 664 CD ARG A 38 -3.268 -10.588 9.744 1.00 0.00 C ATOM 665 NE ARG A 38 -4.267 -11.529 10.242 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.535 -11.543 9.840 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.964 -10.656 8.954 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.376 -12.446 10.329 1.00 0.00 N ATOM 0 H ARG A 38 0.086 -13.781 10.914 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.462 -12.395 8.888 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.091 -12.480 11.311 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.625 -11.604 11.706 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.480 -10.049 11.666 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.411 -9.683 10.326 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.736 -9.619 9.573 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.891 -10.934 8.782 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.976 -12.215 10.938 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.321 -9.959 8.578 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.937 -10.670 8.648 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.050 -13.129 11.013 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.348 -12.457 10.021 1.00 0.00 H new ATOM 682 N ARG A 39 1.416 -11.173 10.001 1.00 0.00 N ATOM 683 CA ARG A 39 2.518 -10.278 9.662 1.00 0.00 C ATOM 684 C ARG A 39 3.064 -10.585 8.271 1.00 0.00 C ATOM 685 O ARG A 39 3.529 -9.692 7.565 1.00 0.00 O ATOM 686 CB ARG A 39 3.643 -10.406 10.694 1.00 0.00 C ATOM 687 CG ARG A 39 3.195 -10.140 12.122 1.00 0.00 C ATOM 688 CD ARG A 39 4.335 -10.336 13.108 1.00 0.00 C ATOM 689 NE ARG A 39 4.874 -11.693 13.061 1.00 0.00 N ATOM 690 CZ ARG A 39 5.870 -12.120 13.832 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.436 -11.300 14.708 1.00 0.00 N ATOM 692 NH2 ARG A 39 6.301 -13.369 13.727 1.00 0.00 N ATOM 0 H ARG A 39 1.525 -11.657 10.892 1.00 0.00 H new ATOM 0 HA ARG A 39 2.135 -9.258 9.669 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.065 -11.409 10.636 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.441 -9.709 10.437 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.815 -9.122 12.202 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.373 -10.808 12.377 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.130 -9.623 12.889 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.982 -10.121 14.117 1.00 0.00 H new ATOM 0 HE ARG A 39 4.463 -12.351 12.399 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.108 -10.338 14.792 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.200 -11.632 15.297 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.869 -14.003 13.055 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.065 -13.696 14.318 1.00 0.00 H new ATOM 706 N TYR A 40 2.990 -11.852 7.881 1.00 0.00 N ATOM 707 CA TYR A 40 3.486 -12.289 6.581 1.00 0.00 C ATOM 708 C TYR A 40 2.575 -11.831 5.444 1.00 0.00 C ATOM 709 O TYR A 40 3.020 -11.145 4.522 1.00 0.00 O ATOM 710 CB TYR A 40 3.618 -13.813 6.562 1.00 0.00 C ATOM 711 CG TYR A 40 4.217 -14.361 5.286 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.513 -14.033 4.906 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.488 -15.212 4.464 1.00 0.00 C ATOM 714 CE1 TYR A 40 6.064 -14.537 3.743 1.00 0.00 C ATOM 715 CE2 TYR A 40 4.032 -15.719 3.300 1.00 0.00 C ATOM 716 CZ TYR A 40 5.319 -15.379 2.944 1.00 0.00 C ATOM 717 OH TYR A 40 5.865 -15.884 1.786 1.00 0.00 O ATOM 0 H TYR A 40 2.589 -12.598 8.449 1.00 0.00 H new ATOM 0 HA TYR A 40 4.464 -11.833 6.426 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.235 -14.125 7.405 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.632 -14.255 6.708 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.099 -13.374 5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.479 -15.481 4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.073 -14.273 3.461 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.452 -16.379 2.672 1.00 0.00 H new ATOM 0 HH TYR A 40 5.210 -16.461 1.340 1.00 0.00 H new ATOM 727 N GLU A 41 1.303 -12.212 5.512 1.00 0.00 N ATOM 728 CA GLU A 41 0.338 -11.853 4.476 1.00 0.00 C ATOM 729 C GLU A 41 0.218 -10.339 4.318 1.00 0.00 C ATOM 730 O GLU A 41 0.155 -9.828 3.201 1.00 0.00 O ATOM 731 CB GLU A 41 -1.036 -12.457 4.788 1.00 0.00 C ATOM 732 CG GLU A 41 -1.672 -11.918 6.061 1.00 0.00 C ATOM 733 CD GLU A 41 -3.057 -12.483 6.306 1.00 0.00 C ATOM 734 OE1 GLU A 41 -4.029 -11.943 5.735 1.00 0.00 O ATOM 735 OE2 GLU A 41 -3.171 -13.466 7.067 1.00 0.00 O ATOM 0 H GLU A 41 0.916 -12.769 6.273 1.00 0.00 H new ATOM 0 HA GLU A 41 0.704 -12.262 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.705 -12.265 3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.935 -13.539 4.874 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.032 -12.155 6.911 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.733 -10.831 6.000 1.00 0.00 H new ATOM 742 N VAL A 42 0.191 -9.626 5.439 1.00 0.00 N ATOM 743 CA VAL A 42 0.069 -8.172 5.416 1.00 0.00 C ATOM 744 C VAL A 42 1.349 -7.516 4.912 1.00 0.00 C ATOM 745 O VAL A 42 1.330 -6.378 4.446 1.00 0.00 O ATOM 746 CB VAL A 42 -0.272 -7.614 6.811 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.495 -8.315 7.382 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.916 -7.748 7.752 1.00 0.00 C ATOM 0 H VAL A 42 0.252 -10.030 6.374 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.745 -7.936 4.731 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.502 -6.554 6.708 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.721 -7.908 8.368 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.347 -8.157 6.720 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.295 -9.383 7.468 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.652 -7.348 8.731 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.185 -8.800 7.851 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.763 -7.193 7.350 1.00 0.00 H new ATOM 758 N ALA A 43 2.459 -8.238 5.007 1.00 0.00 N ATOM 759 CA ALA A 43 3.747 -7.720 4.565 1.00 0.00 C ATOM 760 C ALA A 43 3.916 -7.882 3.060 1.00 0.00 C ATOM 761 O ALA A 43 4.672 -7.148 2.425 1.00 0.00 O ATOM 762 CB ALA A 43 4.872 -8.422 5.305 1.00 0.00 C ATOM 0 H ALA A 43 2.493 -9.184 5.386 1.00 0.00 H new ATOM 0 HA ALA A 43 3.784 -6.655 4.793 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.831 -8.028 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.766 -8.250 6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.828 -9.492 5.103 1.00 0.00 H new ATOM 768 N ARG A 44 3.206 -8.853 2.497 1.00 0.00 N ATOM 769 CA ARG A 44 3.269 -9.122 1.069 1.00 0.00 C ATOM 770 C ARG A 44 2.358 -8.172 0.296 1.00 0.00 C ATOM 771 O ARG A 44 2.638 -7.820 -0.849 1.00 0.00 O ATOM 772 CB ARG A 44 2.866 -10.570 0.796 1.00 0.00 C ATOM 773 CG ARG A 44 3.929 -11.583 1.188 1.00 0.00 C ATOM 774 CD ARG A 44 3.455 -13.009 0.953 1.00 0.00 C ATOM 775 NE ARG A 44 3.106 -13.250 -0.445 1.00 0.00 N ATOM 776 CZ ARG A 44 2.611 -14.400 -0.895 1.00 0.00 C ATOM 777 NH1 ARG A 44 2.404 -15.409 -0.059 1.00 0.00 N ATOM 778 NH2 ARG A 44 2.322 -14.541 -2.182 1.00 0.00 N ATOM 0 H ARG A 44 2.577 -9.469 3.013 1.00 0.00 H new ATOM 0 HA ARG A 44 4.294 -8.963 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.948 -10.791 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.643 -10.682 -0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.836 -11.401 0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.187 -11.453 2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.237 -13.705 1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.588 -13.211 1.582 1.00 0.00 H new ATOM 0 HE ARG A 44 3.250 -12.494 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.624 -15.304 0.931 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.024 -16.290 -0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.479 -13.767 -2.828 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.943 -15.423 -2.526 1.00 0.00 H new ATOM 792 N VAL A 45 1.267 -7.761 0.935 1.00 0.00 N ATOM 793 CA VAL A 45 0.309 -6.858 0.310 1.00 0.00 C ATOM 794 C VAL A 45 0.690 -5.398 0.539 1.00 0.00 C ATOM 795 O VAL A 45 0.410 -4.535 -0.294 1.00 0.00 O ATOM 796 CB VAL A 45 -1.116 -7.108 0.843 1.00 0.00 C ATOM 797 CG1 VAL A 45 -1.474 -8.579 0.712 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.244 -6.654 2.289 1.00 0.00 C ATOM 0 H VAL A 45 1.025 -8.040 1.886 1.00 0.00 H new ATOM 0 HA VAL A 45 0.329 -7.061 -0.761 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.814 -6.522 0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.482 -8.743 1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.429 -8.872 -0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.768 -9.178 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.259 -6.841 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.537 -7.207 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.028 -5.588 2.356 1.00 0.00 H new ATOM 808 N LEU A 46 1.332 -5.130 1.671 1.00 0.00 N ATOM 809 CA LEU A 46 1.754 -3.775 2.008 1.00 0.00 C ATOM 810 C LEU A 46 3.190 -3.521 1.555 1.00 0.00 C ATOM 811 O LEU A 46 3.730 -2.434 1.754 1.00 0.00 O ATOM 812 CB LEU A 46 1.631 -3.539 3.515 1.00 0.00 C ATOM 813 CG LEU A 46 0.209 -3.613 4.075 1.00 0.00 C ATOM 814 CD1 LEU A 46 0.229 -3.448 5.587 1.00 0.00 C ATOM 815 CD2 LEU A 46 -0.672 -2.552 3.431 1.00 0.00 C ATOM 0 H LEU A 46 1.572 -5.833 2.370 1.00 0.00 H new ATOM 0 HA LEU A 46 1.100 -3.078 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.246 -4.275 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.045 -2.558 3.747 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.208 -4.592 3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.789 -3.503 5.972 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.829 -4.242 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.662 -2.481 5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.680 -2.618 3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.261 -1.564 3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.707 -2.713 2.354 1.00 0.00 H new ATOM 827 N ASN A 47 3.800 -4.536 0.943 1.00 0.00 N ATOM 828 CA ASN A 47 5.173 -4.431 0.455 1.00 0.00 C ATOM 829 C ASN A 47 6.131 -4.086 1.591 1.00 0.00 C ATOM 830 O ASN A 47 7.112 -3.368 1.393 1.00 0.00 O ATOM 831 CB ASN A 47 5.266 -3.375 -0.649 1.00 0.00 C ATOM 832 CG ASN A 47 4.372 -3.691 -1.834 1.00 0.00 C ATOM 833 OD1 ASN A 47 3.870 -2.788 -2.503 1.00 0.00 O ATOM 834 ND2 ASN A 47 4.169 -4.977 -2.099 1.00 0.00 N ATOM 0 H ASN A 47 3.363 -5.442 0.774 1.00 0.00 H new ATOM 0 HA ASN A 47 5.461 -5.399 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 47 4.992 -2.402 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 47 6.299 -3.299 -0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 47 3.577 -5.249 -2.884 1.00 0.00 H new ATOM 0 HD22 ASN A 47 4.605 -5.693 -1.518 1.00 0.00 H new ATOM 841 N LEU A 48 5.843 -4.610 2.777 1.00 0.00 N ATOM 842 CA LEU A 48 6.675 -4.360 3.948 1.00 0.00 C ATOM 843 C LEU A 48 7.287 -5.655 4.468 1.00 0.00 C ATOM 844 O LEU A 48 7.065 -6.726 3.905 1.00 0.00 O ATOM 845 CB LEU A 48 5.852 -3.698 5.055 1.00 0.00 C ATOM 846 CG LEU A 48 4.980 -2.521 4.609 1.00 0.00 C ATOM 847 CD1 LEU A 48 4.262 -1.912 5.802 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.817 -1.470 3.893 1.00 0.00 C ATOM 0 H LEU A 48 5.038 -5.212 2.953 1.00 0.00 H new ATOM 0 HA LEU A 48 7.481 -3.689 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.210 -4.453 5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.533 -3.350 5.832 1.00 0.00 H new ATOM 0 HG LEU A 48 4.232 -2.894 3.909 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.646 -1.077 5.469 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.628 -2.666 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.996 -1.556 6.525 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.177 -0.643 3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.590 -1.099 4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.284 -1.914 3.014 1.00 0.00 H new ATOM 860 N THR A 49 8.070 -5.545 5.537 1.00 0.00 N ATOM 861 CA THR A 49 8.708 -6.706 6.142 1.00 0.00 C ATOM 862 C THR A 49 7.940 -7.155 7.383 1.00 0.00 C ATOM 863 O THR A 49 7.267 -6.351 8.029 1.00 0.00 O ATOM 864 CB THR A 49 10.169 -6.406 6.529 1.00 0.00 C ATOM 865 OG1 THR A 49 10.871 -5.860 5.406 1.00 0.00 O ATOM 866 CG2 THR A 49 10.875 -7.667 7.005 1.00 0.00 C ATOM 0 H THR A 49 8.277 -4.661 6.002 1.00 0.00 H new ATOM 0 HA THR A 49 8.700 -7.504 5.400 1.00 0.00 H new ATOM 0 HB THR A 49 10.162 -5.682 7.344 1.00 0.00 H new ATOM 0 HG1 THR A 49 10.571 -4.941 5.248 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.905 -7.429 7.272 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.357 -8.067 7.877 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.870 -8.410 6.207 1.00 0.00 H new ATOM 874 N GLU A 50 8.044 -8.441 7.709 1.00 0.00 N ATOM 875 CA GLU A 50 7.358 -8.996 8.874 1.00 0.00 C ATOM 876 C GLU A 50 7.673 -8.190 10.130 1.00 0.00 C ATOM 877 O GLU A 50 6.824 -8.036 11.009 1.00 0.00 O ATOM 878 CB GLU A 50 7.764 -10.457 9.086 1.00 0.00 C ATOM 879 CG GLU A 50 7.258 -11.401 8.008 1.00 0.00 C ATOM 880 CD GLU A 50 7.894 -11.142 6.656 1.00 0.00 C ATOM 881 OE1 GLU A 50 9.025 -11.622 6.430 1.00 0.00 O ATOM 882 OE2 GLU A 50 7.261 -10.460 5.823 1.00 0.00 O ATOM 0 H GLU A 50 8.596 -9.118 7.183 1.00 0.00 H new ATOM 0 HA GLU A 50 6.286 -8.944 8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.851 -10.519 9.128 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.388 -10.791 10.053 1.00 0.00 H new ATOM 0 HG2 GLU A 50 7.459 -12.429 8.308 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.176 -11.300 7.921 1.00 0.00 H new ATOM 889 N ARG A 51 8.897 -7.680 10.206 1.00 0.00 N ATOM 890 CA ARG A 51 9.329 -6.892 11.354 1.00 0.00 C ATOM 891 C ARG A 51 8.826 -5.457 11.257 1.00 0.00 C ATOM 892 O ARG A 51 8.406 -4.871 12.254 1.00 0.00 O ATOM 893 CB ARG A 51 10.855 -6.899 11.459 1.00 0.00 C ATOM 894 CG ARG A 51 11.457 -8.291 11.571 1.00 0.00 C ATOM 895 CD ARG A 51 11.058 -8.973 12.870 1.00 0.00 C ATOM 896 NE ARG A 51 11.601 -10.327 12.966 1.00 0.00 N ATOM 897 CZ ARG A 51 11.749 -10.983 14.113 1.00 0.00 C ATOM 898 NH1 ARG A 51 11.409 -10.409 15.259 1.00 0.00 N ATOM 899 NH2 ARG A 51 12.241 -12.214 14.115 1.00 0.00 N ATOM 0 H ARG A 51 9.609 -7.798 9.485 1.00 0.00 H new ATOM 0 HA ARG A 51 8.904 -7.346 12.249 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.272 -6.402 10.583 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.153 -6.314 12.329 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.131 -8.898 10.726 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.543 -8.223 11.514 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.411 -8.380 13.714 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.971 -9.012 12.940 1.00 0.00 H new ATOM 0 HE ARG A 51 11.882 -10.795 12.104 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.032 -9.461 15.263 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.524 -10.915 16.137 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.506 -12.659 13.236 1.00 0.00 H new ATOM 0 HH22 ARG A 51 12.354 -12.717 14.995 1.00 0.00 H new ATOM 913 N GLN A 52 8.872 -4.895 10.050 1.00 0.00 N ATOM 914 CA GLN A 52 8.424 -3.523 9.827 1.00 0.00 C ATOM 915 C GLN A 52 7.032 -3.295 10.406 1.00 0.00 C ATOM 916 O GLN A 52 6.749 -2.231 10.951 1.00 0.00 O ATOM 917 CB GLN A 52 8.427 -3.191 8.333 1.00 0.00 C ATOM 918 CG GLN A 52 9.817 -3.005 7.750 1.00 0.00 C ATOM 919 CD GLN A 52 9.785 -2.562 6.300 1.00 0.00 C ATOM 920 OE1 GLN A 52 9.789 -3.386 5.386 1.00 0.00 O ATOM 921 NE2 GLN A 52 9.752 -1.252 6.083 1.00 0.00 N ATOM 0 H GLN A 52 9.214 -5.368 9.214 1.00 0.00 H new ATOM 0 HA GLN A 52 9.122 -2.861 10.340 1.00 0.00 H new ATOM 0 HB2 GLN A 52 7.920 -3.990 7.792 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.850 -2.280 8.171 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.359 -2.266 8.340 1.00 0.00 H new ATOM 0 HG3 GLN A 52 10.368 -3.942 7.828 1.00 0.00 H new ATOM 0 HE21 GLN A 52 9.750 -0.604 6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 52 9.729 -0.894 5.128 1.00 0.00 H new ATOM 930 N VAL A 53 6.167 -4.299 10.284 1.00 0.00 N ATOM 931 CA VAL A 53 4.806 -4.201 10.799 1.00 0.00 C ATOM 932 C VAL A 53 4.799 -3.791 12.271 1.00 0.00 C ATOM 933 O VAL A 53 4.243 -2.754 12.632 1.00 0.00 O ATOM 934 CB VAL A 53 4.047 -5.533 10.642 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.607 -5.393 11.114 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.098 -6.009 9.198 1.00 0.00 C ATOM 0 H VAL A 53 6.385 -5.188 9.834 1.00 0.00 H new ATOM 0 HA VAL A 53 4.302 -3.434 10.211 1.00 0.00 H new ATOM 0 HB VAL A 53 4.535 -6.281 11.266 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.091 -6.345 10.994 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.595 -5.104 12.165 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.103 -4.629 10.522 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.557 -6.951 9.106 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.638 -5.261 8.552 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.136 -6.156 8.900 1.00 0.00 H new ATOM 946 N LYS A 54 5.421 -4.610 13.114 1.00 0.00 N ATOM 947 CA LYS A 54 5.482 -4.330 14.546 1.00 0.00 C ATOM 948 C LYS A 54 6.247 -3.040 14.822 1.00 0.00 C ATOM 949 O LYS A 54 5.879 -2.266 15.707 1.00 0.00 O ATOM 950 CB LYS A 54 6.145 -5.492 15.289 1.00 0.00 C ATOM 951 CG LYS A 54 5.454 -6.829 15.077 1.00 0.00 C ATOM 952 CD LYS A 54 6.097 -7.931 15.907 1.00 0.00 C ATOM 953 CE LYS A 54 7.517 -8.223 15.448 1.00 0.00 C ATOM 954 NZ LYS A 54 8.161 -9.285 16.270 1.00 0.00 N ATOM 0 H LYS A 54 5.889 -5.471 12.832 1.00 0.00 H new ATOM 0 HA LYS A 54 4.460 -4.210 14.905 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.182 -5.574 14.964 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.162 -5.267 16.355 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.401 -6.741 15.343 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.495 -7.097 14.021 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.107 -7.638 16.957 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.497 -8.838 15.835 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.504 -8.531 14.403 1.00 0.00 H new ATOM 0 HE3 LYS A 54 8.111 -7.311 15.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 8.836 -9.816 15.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.665 -8.848 17.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.433 -9.933 16.633 1.00 0.00 H new ATOM 968 N ILE A 55 7.313 -2.815 14.060 1.00 0.00 N ATOM 969 CA ILE A 55 8.132 -1.620 14.223 1.00 0.00 C ATOM 970 C ILE A 55 7.335 -0.354 13.910 1.00 0.00 C ATOM 971 O ILE A 55 7.596 0.709 14.474 1.00 0.00 O ATOM 972 CB ILE A 55 9.388 -1.677 13.326 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.265 -2.869 13.721 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.176 -0.377 13.420 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.425 -3.109 12.779 1.00 0.00 C ATOM 0 H ILE A 55 7.630 -3.445 13.323 1.00 0.00 H new ATOM 0 HA ILE A 55 8.446 -1.587 15.266 1.00 0.00 H new ATOM 0 HB ILE A 55 9.070 -1.806 12.291 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.653 -2.706 14.727 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.647 -3.766 13.759 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.057 -0.438 12.781 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.549 0.453 13.095 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.487 -0.214 14.452 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.001 -3.968 13.122 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.045 -3.304 11.776 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.066 -2.227 12.759 1.00 0.00 H new ATOM 987 N TRP A 56 6.359 -0.475 13.013 1.00 0.00 N ATOM 988 CA TRP A 56 5.529 0.664 12.632 1.00 0.00 C ATOM 989 C TRP A 56 4.680 1.139 13.806 1.00 0.00 C ATOM 990 O TRP A 56 4.753 2.301 14.206 1.00 0.00 O ATOM 991 CB TRP A 56 4.624 0.305 11.450 1.00 0.00 C ATOM 992 CG TRP A 56 5.225 0.637 10.116 1.00 0.00 C ATOM 993 CD1 TRP A 56 5.523 -0.235 9.108 1.00 0.00 C ATOM 994 CD2 TRP A 56 5.600 1.937 9.645 1.00 0.00 C ATOM 995 NE1 TRP A 56 6.063 0.441 8.042 1.00 0.00 N ATOM 996 CE2 TRP A 56 6.120 1.776 8.346 1.00 0.00 C ATOM 997 CE3 TRP A 56 5.547 3.220 10.194 1.00 0.00 C ATOM 998 CZ2 TRP A 56 6.582 2.852 7.592 1.00 0.00 C ATOM 999 CZ3 TRP A 56 6.006 4.286 9.444 1.00 0.00 C ATOM 1000 CH2 TRP A 56 6.518 4.096 8.155 1.00 0.00 C ATOM 0 H TRP A 56 6.124 -1.347 12.538 1.00 0.00 H new ATOM 0 HA TRP A 56 6.196 1.473 12.334 1.00 0.00 H new ATOM 0 HB2 TRP A 56 4.400 -0.761 11.484 1.00 0.00 H new ATOM 0 HB3 TRP A 56 3.676 0.833 11.554 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.358 -1.302 9.144 1.00 0.00 H new ATOM 0 HE1 TRP A 56 6.371 0.018 7.166 1.00 0.00 H new ATOM 0 HE3 TRP A 56 5.154 3.376 11.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 6.977 2.709 6.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 5.969 5.282 9.859 1.00 0.00 H new ATOM 0 HH2 TRP A 56 6.869 4.949 7.594 1.00 0.00 H new ATOM 1011 N PHE A 57 3.873 0.234 14.354 1.00 0.00 N ATOM 1012 CA PHE A 57 3.012 0.564 15.484 1.00 0.00 C ATOM 1013 C PHE A 57 3.840 1.035 16.677 1.00 0.00 C ATOM 1014 O PHE A 57 3.424 1.922 17.424 1.00 0.00 O ATOM 1015 CB PHE A 57 2.162 -0.647 15.878 1.00 0.00 C ATOM 1016 CG PHE A 57 1.076 -0.970 14.889 1.00 0.00 C ATOM 1017 CD1 PHE A 57 1.380 -1.557 13.670 1.00 0.00 C ATOM 1018 CD2 PHE A 57 -0.248 -0.685 15.179 1.00 0.00 C ATOM 1019 CE1 PHE A 57 0.383 -1.854 12.761 1.00 0.00 C ATOM 1020 CE2 PHE A 57 -1.250 -0.980 14.272 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.934 -1.565 13.061 1.00 0.00 C ATOM 0 H PHE A 57 3.798 -0.732 14.034 1.00 0.00 H new ATOM 0 HA PHE A 57 2.350 1.376 15.182 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.811 -1.515 15.988 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.710 -0.461 16.853 1.00 0.00 H new ATOM 0 HD1 PHE A 57 2.408 -1.785 13.429 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.501 -0.227 16.124 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.633 -2.312 11.816 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -2.279 -0.753 14.510 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.714 -1.796 12.351 1.00 0.00 H new ATOM 1031 N GLN A 58 5.016 0.437 16.845 1.00 0.00 N ATOM 1032 CA GLN A 58 5.909 0.795 17.942 1.00 0.00 C ATOM 1033 C GLN A 58 6.291 2.268 17.860 1.00 0.00 C ATOM 1034 O GLN A 58 6.223 2.995 18.852 1.00 0.00 O ATOM 1035 CB GLN A 58 7.170 -0.070 17.905 1.00 0.00 C ATOM 1036 CG GLN A 58 8.064 0.104 19.123 1.00 0.00 C ATOM 1037 CD GLN A 58 9.343 -0.705 19.026 1.00 0.00 C ATOM 1038 OE1 GLN A 58 9.377 -1.765 18.401 1.00 0.00 O ATOM 1039 NE2 GLN A 58 10.407 -0.207 19.648 1.00 0.00 N ATOM 0 H GLN A 58 5.373 -0.298 16.235 1.00 0.00 H new ATOM 0 HA GLN A 58 5.385 0.619 18.881 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.880 -1.118 17.825 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.741 0.172 17.008 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.313 1.159 19.239 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.516 -0.194 20.017 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.335 0.675 20.155 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.296 -0.707 19.618 1.00 0.00 H new ATOM 1048 N ASN A 59 6.694 2.696 16.669 1.00 0.00 N ATOM 1049 CA ASN A 59 7.088 4.081 16.441 1.00 0.00 C ATOM 1050 C ASN A 59 5.942 5.035 16.761 1.00 0.00 C ATOM 1051 O ASN A 59 6.144 6.078 17.384 1.00 0.00 O ATOM 1052 CB ASN A 59 7.538 4.268 14.992 1.00 0.00 C ATOM 1053 CG ASN A 59 8.904 3.660 14.731 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.751 3.608 15.623 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.125 3.196 13.507 1.00 0.00 N ATOM 0 H ASN A 59 6.757 2.101 15.843 1.00 0.00 H new ATOM 0 HA ASN A 59 7.920 4.312 17.106 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.806 3.812 14.325 1.00 0.00 H new ATOM 0 HB3 ASN A 59 7.565 5.332 14.757 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.025 2.776 13.276 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.395 3.259 12.798 1.00 0.00 H new ATOM 1062 N ARG A 60 4.739 4.668 16.331 1.00 0.00 N ATOM 1063 CA ARG A 60 3.555 5.485 16.575 1.00 0.00 C ATOM 1064 C ARG A 60 3.363 5.727 18.069 1.00 0.00 C ATOM 1065 O ARG A 60 2.754 6.715 18.475 1.00 0.00 O ATOM 1066 CB ARG A 60 2.313 4.804 15.990 1.00 0.00 C ATOM 1067 CG ARG A 60 1.031 5.600 16.181 1.00 0.00 C ATOM 1068 CD ARG A 60 1.068 6.915 15.418 1.00 0.00 C ATOM 1069 NE ARG A 60 1.205 6.710 13.978 1.00 0.00 N ATOM 1070 CZ ARG A 60 1.269 7.702 13.095 1.00 0.00 C ATOM 1071 NH1 ARG A 60 1.208 8.964 13.502 1.00 0.00 N ATOM 1072 NH2 ARG A 60 1.396 7.433 11.803 1.00 0.00 N ATOM 0 H ARG A 60 4.558 3.809 15.811 1.00 0.00 H new ATOM 0 HA ARG A 60 3.697 6.448 16.085 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.470 4.635 14.925 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.194 3.825 16.454 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.181 5.007 15.844 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.880 5.799 17.242 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.155 7.476 15.619 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.900 7.520 15.779 1.00 0.00 H new ATOM 0 HE ARG A 60 1.254 5.752 13.631 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.112 9.175 14.495 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.257 9.722 12.822 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.445 6.465 11.486 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.445 8.194 11.126 1.00 0.00 H new ATOM 1086 N ARG A 61 3.876 4.809 18.881 1.00 0.00 N ATOM 1087 CA ARG A 61 3.769 4.926 20.332 1.00 0.00 C ATOM 1088 C ARG A 61 4.869 5.821 20.903 1.00 0.00 C ATOM 1089 O ARG A 61 4.647 6.548 21.871 1.00 0.00 O ATOM 1090 CB ARG A 61 3.833 3.545 20.982 1.00 0.00 C ATOM 1091 CG ARG A 61 2.617 2.684 20.687 1.00 0.00 C ATOM 1092 CD ARG A 61 2.501 1.540 21.677 1.00 0.00 C ATOM 1093 NE ARG A 61 1.302 0.737 21.452 1.00 0.00 N ATOM 1094 CZ ARG A 61 1.051 -0.405 22.085 1.00 0.00 C ATOM 1095 NH1 ARG A 61 1.919 -0.884 22.967 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -0.069 -1.070 21.834 1.00 0.00 N ATOM 0 H ARG A 61 4.370 3.976 18.560 1.00 0.00 H new ATOM 0 HA ARG A 61 2.807 5.386 20.557 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.728 3.029 20.634 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.932 3.663 22.061 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.716 3.296 20.728 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.687 2.286 19.674 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.383 0.904 21.600 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.484 1.939 22.691 1.00 0.00 H new ATOM 0 HE ARG A 61 0.619 1.071 20.772 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.782 -0.376 23.161 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.723 -1.760 23.451 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.738 -0.705 21.155 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.262 -1.946 22.320 1.00 0.00 H new ATOM 1110 N MET A 62 6.053 5.759 20.298 1.00 0.00 N ATOM 1111 CA MET A 62 7.193 6.555 20.747 1.00 0.00 C ATOM 1112 C MET A 62 6.860 8.042 20.819 1.00 0.00 C ATOM 1113 O MET A 62 7.170 8.705 21.809 1.00 0.00 O ATOM 1114 CB MET A 62 8.384 6.340 19.815 1.00 0.00 C ATOM 1115 CG MET A 62 8.682 4.876 19.546 1.00 0.00 C ATOM 1116 SD MET A 62 10.278 4.630 18.746 1.00 0.00 S ATOM 1117 CE MET A 62 10.325 2.844 18.630 1.00 0.00 C ATOM 0 H MET A 62 6.248 5.164 19.493 1.00 0.00 H new ATOM 0 HA MET A 62 7.446 6.221 21.753 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.190 6.844 18.868 1.00 0.00 H new ATOM 0 HB3 MET A 62 9.266 6.809 20.251 1.00 0.00 H new ATOM 0 HG2 MET A 62 8.663 4.326 20.487 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.896 4.459 18.917 1.00 0.00 H new ATOM 0 HE1 MET A 62 11.316 2.526 18.304 1.00 0.00 H new ATOM 0 HE2 MET A 62 10.107 2.410 19.606 1.00 0.00 H new ATOM 0 HE3 MET A 62 9.581 2.507 17.909 1.00 0.00 H new ATOM 1127 N LYS A 63 6.238 8.567 19.767 1.00 0.00 N ATOM 1128 CA LYS A 63 5.874 9.981 19.724 1.00 0.00 C ATOM 1129 C LYS A 63 5.051 10.370 20.948 1.00 0.00 C ATOM 1130 O LYS A 63 5.096 11.514 21.401 1.00 0.00 O ATOM 1131 CB LYS A 63 5.092 10.296 18.447 1.00 0.00 C ATOM 1132 CG LYS A 63 3.843 9.450 18.275 1.00 0.00 C ATOM 1133 CD LYS A 63 3.024 9.890 17.072 1.00 0.00 C ATOM 1134 CE LYS A 63 2.378 11.248 17.301 1.00 0.00 C ATOM 1135 NZ LYS A 63 1.522 11.658 16.154 1.00 0.00 N ATOM 0 H LYS A 63 5.976 8.037 18.936 1.00 0.00 H new ATOM 0 HA LYS A 63 6.795 10.564 19.727 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.810 11.349 18.454 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.743 10.147 17.586 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.126 8.404 18.159 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.232 9.517 19.175 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.665 9.935 16.192 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.252 9.149 16.866 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.776 11.215 18.209 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.154 11.997 17.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.101 12.588 16.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.101 11.715 15.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.766 10.957 16.018 1.00 0.00 H new