USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 373 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 52 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.01) USER MOD Set 1.2: A 61 SER OG : rot 120:sc= -0.728 USER MOD Set 2.1: A 28 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -114:sc= -0.106 (180deg=-2.06) USER MOD Single : A 31 THR OG1 : rot 75:sc= 1.13 USER MOD Single : A 35 GLN :FLIP amide:sc= -1.8! C(o=-3.5!,f=-1.8!) USER MOD Single : A 37 MET CE :methyl -132:sc= -7.36 (180deg=-11.4!) USER MOD Single : A 38 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.139) USER MOD Single : A 39 ASN : amide:sc= -1.59 K(o=-1.6,f=-2.4) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.470 -3.988 5.991 1.00 0.00 N ATOM 251 CA ARG A 19 -11.446 -5.264 5.287 1.00 0.00 C ATOM 252 C ARG A 19 -10.440 -5.235 4.141 1.00 0.00 C ATOM 253 O ARG A 19 -9.726 -6.209 3.903 1.00 0.00 O ATOM 254 CB ARG A 19 -12.839 -5.600 4.749 1.00 0.00 C ATOM 255 CG ARG A 19 -13.870 -5.843 5.839 1.00 0.00 C ATOM 256 CD ARG A 19 -13.807 -7.271 6.358 1.00 0.00 C ATOM 257 NE ARG A 19 -14.800 -7.519 7.400 1.00 0.00 N ATOM 258 CZ ARG A 19 -14.638 -7.162 8.669 1.00 0.00 C ATOM 259 NH1 ARG A 19 -13.529 -6.544 9.051 1.00 0.00 N ATOM 260 NH2 ARG A 19 -15.587 -7.423 9.559 1.00 0.00 N ATOM 0 HA ARG A 19 -11.141 -6.035 5.995 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.180 -4.783 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.772 -6.487 4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.702 -5.148 6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.868 -5.640 5.449 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.967 -7.964 5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.810 -7.470 6.752 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.665 -7.992 7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.797 -6.342 8.370 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.407 -6.271 10.026 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.442 -7.898 9.269 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.462 -7.149 10.533 1.00 0.00 H new ATOM 274 N ARG A 20 -10.389 -4.111 3.434 1.00 0.00 N ATOM 275 CA ARG A 20 -9.472 -3.955 2.311 1.00 0.00 C ATOM 276 C ARG A 20 -8.032 -4.209 2.747 1.00 0.00 C ATOM 277 O ARG A 20 -7.209 -4.678 1.960 1.00 0.00 O ATOM 278 CB ARG A 20 -9.596 -2.551 1.715 1.00 0.00 C ATOM 279 CG ARG A 20 -10.962 -2.262 1.116 1.00 0.00 C ATOM 280 CD ARG A 20 -10.961 -0.961 0.328 1.00 0.00 C ATOM 281 NE ARG A 20 -10.605 -1.170 -1.073 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.449 -1.645 -1.982 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.691 -1.958 -1.639 1.00 0.00 N ATOM 284 NH2 ARG A 20 -11.051 -1.807 -3.238 1.00 0.00 N ATOM 0 H ARG A 20 -10.972 -3.295 3.619 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.739 -4.689 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.387 -1.816 2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.836 -2.425 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.255 -3.084 0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.705 -2.206 1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.947 -0.501 0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.256 -0.263 0.781 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.657 -0.939 -1.369 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.000 -1.834 -0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.337 -2.323 -2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.097 -1.567 -3.506 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.700 -2.172 -3.936 1.00 0.00 H new ATOM 298 N ILE A 21 -7.735 -3.896 4.003 1.00 0.00 N ATOM 299 CA ILE A 21 -6.395 -4.092 4.543 1.00 0.00 C ATOM 300 C ILE A 21 -6.151 -5.556 4.890 1.00 0.00 C ATOM 301 O ILE A 21 -5.104 -6.115 4.565 1.00 0.00 O ATOM 302 CB ILE A 21 -6.163 -3.232 5.799 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.401 -1.754 5.484 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.755 -3.445 6.334 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.426 -0.870 6.711 1.00 0.00 C ATOM 0 H ILE A 21 -8.404 -3.505 4.666 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.694 -3.784 3.767 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.873 -3.539 6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.619 -1.404 4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.348 -1.652 4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.606 -2.830 7.222 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.619 -4.495 6.593 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.029 -3.162 5.571 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.599 0.164 6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.226 -1.194 7.376 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.471 -0.942 7.231 1.00 0.00 H new ATOM 317 N GLU A 22 -7.125 -6.173 5.552 1.00 0.00 N ATOM 318 CA GLU A 22 -7.016 -7.573 5.942 1.00 0.00 C ATOM 319 C GLU A 22 -6.696 -8.451 4.736 1.00 0.00 C ATOM 320 O GLU A 22 -5.634 -9.072 4.669 1.00 0.00 O ATOM 321 CB GLU A 22 -8.314 -8.046 6.600 1.00 0.00 C ATOM 322 CG GLU A 22 -8.436 -7.646 8.061 1.00 0.00 C ATOM 323 CD GLU A 22 -7.543 -8.471 8.968 1.00 0.00 C ATOM 324 OE1 GLU A 22 -7.678 -9.712 8.966 1.00 0.00 O ATOM 325 OE2 GLU A 22 -6.707 -7.874 9.679 1.00 0.00 O ATOM 0 H GLU A 22 -7.998 -5.725 5.829 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.201 -7.660 6.660 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.161 -7.638 6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.376 -9.131 6.523 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.181 -6.592 8.168 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.473 -7.757 8.379 1.00 0.00 H new ATOM 332 N VAL A 23 -7.622 -8.498 3.783 1.00 0.00 N ATOM 333 CA VAL A 23 -7.439 -9.299 2.579 1.00 0.00 C ATOM 334 C VAL A 23 -6.104 -8.991 1.911 1.00 0.00 C ATOM 335 O VAL A 23 -5.351 -9.898 1.558 1.00 0.00 O ATOM 336 CB VAL A 23 -8.575 -9.057 1.566 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.427 -9.980 0.367 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.930 -9.245 2.231 1.00 0.00 C ATOM 0 H VAL A 23 -8.506 -7.991 3.822 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.454 -10.344 2.889 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.510 -8.028 1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.238 -9.795 -0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.471 -9.791 -0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.465 -11.017 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.721 -9.070 1.501 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.009 -10.262 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.033 -8.538 3.054 1.00 0.00 H new ATOM 348 N ALA A 24 -5.816 -7.705 1.741 1.00 0.00 N ATOM 349 CA ALA A 24 -4.570 -7.276 1.118 1.00 0.00 C ATOM 350 C ALA A 24 -3.363 -7.857 1.848 1.00 0.00 C ATOM 351 O ALA A 24 -2.444 -8.388 1.223 1.00 0.00 O ATOM 352 CB ALA A 24 -4.490 -5.757 1.088 1.00 0.00 C ATOM 0 H ALA A 24 -6.429 -6.941 2.026 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.557 -7.650 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.554 -5.451 0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.329 -5.360 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.530 -5.370 2.106 1.00 0.00 H new ATOM 358 N LEU A 25 -3.372 -7.753 3.172 1.00 0.00 N ATOM 359 CA LEU A 25 -2.277 -8.267 3.987 1.00 0.00 C ATOM 360 C LEU A 25 -2.081 -9.762 3.754 1.00 0.00 C ATOM 361 O LEU A 25 -0.969 -10.217 3.484 1.00 0.00 O ATOM 362 CB LEU A 25 -2.551 -8.003 5.469 1.00 0.00 C ATOM 363 CG LEU A 25 -2.092 -6.646 6.004 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.478 -6.490 7.467 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.589 -6.483 5.827 1.00 0.00 C ATOM 0 H LEU A 25 -4.125 -7.317 3.704 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.364 -7.749 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.623 -8.096 5.642 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.065 -8.785 6.053 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.592 -5.864 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.143 -5.518 7.830 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.561 -6.561 7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.007 -7.279 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.280 -5.512 6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.071 -7.272 6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.338 -6.549 4.768 1.00 0.00 H new ATOM 377 N ILE A 26 -3.167 -10.520 3.857 1.00 0.00 N ATOM 378 CA ILE A 26 -3.114 -11.962 3.654 1.00 0.00 C ATOM 379 C ILE A 26 -2.481 -12.305 2.310 1.00 0.00 C ATOM 380 O ILE A 26 -1.480 -13.019 2.249 1.00 0.00 O ATOM 381 CB ILE A 26 -4.518 -12.592 3.723 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.169 -12.293 5.075 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.436 -14.093 3.490 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.668 -12.495 5.082 1.00 0.00 C ATOM 0 H ILE A 26 -4.095 -10.159 4.080 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.501 -12.371 4.457 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.136 -12.155 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.721 -12.934 5.834 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.948 -11.263 5.356 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.436 -14.524 3.542 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.008 -14.286 2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.805 -14.546 4.255 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.062 -12.265 6.072 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.128 -11.835 4.346 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.897 -13.531 4.833 1.00 0.00 H new ATOM 396 N GLU A 27 -3.070 -11.790 1.236 1.00 0.00 N ATOM 397 CA GLU A 27 -2.562 -12.041 -0.108 1.00 0.00 C ATOM 398 C GLU A 27 -1.074 -11.715 -0.197 1.00 0.00 C ATOM 399 O GLU A 27 -0.286 -12.498 -0.728 1.00 0.00 O ATOM 400 CB GLU A 27 -3.339 -11.214 -1.134 1.00 0.00 C ATOM 401 CG GLU A 27 -4.728 -11.756 -1.428 1.00 0.00 C ATOM 402 CD GLU A 27 -4.708 -13.210 -1.856 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.742 -14.090 -0.970 1.00 0.00 O ATOM 404 OE2 GLU A 27 -4.656 -13.469 -3.076 1.00 0.00 O ATOM 0 H GLU A 27 -3.899 -11.197 1.270 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.698 -13.100 -0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.427 -10.190 -0.771 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.770 -11.175 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.350 -11.651 -0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.189 -11.156 -2.213 1.00 0.00 H new ATOM 411 N TYR A 28 -0.697 -10.553 0.326 1.00 0.00 N ATOM 412 CA TYR A 28 0.695 -10.121 0.304 1.00 0.00 C ATOM 413 C TYR A 28 1.594 -11.143 0.992 1.00 0.00 C ATOM 414 O TYR A 28 2.583 -11.603 0.420 1.00 0.00 O ATOM 415 CB TYR A 28 0.839 -8.759 0.984 1.00 0.00 C ATOM 416 CG TYR A 28 2.135 -8.052 0.657 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.601 -7.984 -0.651 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.895 -7.454 1.654 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.785 -7.340 -0.955 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.079 -6.807 1.359 1.00 0.00 C ATOM 421 CZ TYR A 28 4.520 -6.753 0.053 1.00 0.00 C ATOM 422 OH TYR A 28 5.700 -6.110 -0.244 1.00 0.00 O ATOM 0 H TYR A 28 -1.336 -9.894 0.770 1.00 0.00 H new ATOM 0 HA TYR A 28 1.005 -10.034 -0.737 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.004 -8.124 0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.770 -8.892 2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.028 -8.442 -1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.554 -7.496 2.678 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.133 -7.297 -1.977 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.656 -6.346 2.147 1.00 0.00 H new ATOM 0 HH TYR A 28 5.970 -5.553 0.516 1.00 0.00 H new ATOM 432 N ARG A 29 1.243 -11.495 2.225 1.00 0.00 N ATOM 433 CA ARG A 29 2.018 -12.463 2.993 1.00 0.00 C ATOM 434 C ARG A 29 2.242 -13.740 2.190 1.00 0.00 C ATOM 435 O ARG A 29 3.373 -14.200 2.041 1.00 0.00 O ATOM 436 CB ARG A 29 1.305 -12.791 4.306 1.00 0.00 C ATOM 437 CG ARG A 29 2.091 -12.389 5.543 1.00 0.00 C ATOM 438 CD ARG A 29 1.452 -12.935 6.811 1.00 0.00 C ATOM 439 NE ARG A 29 2.406 -13.682 7.626 1.00 0.00 N ATOM 440 CZ ARG A 29 2.742 -14.946 7.393 1.00 0.00 C ATOM 441 NH1 ARG A 29 2.204 -15.600 6.373 1.00 0.00 N ATOM 442 NH2 ARG A 29 3.618 -15.557 8.180 1.00 0.00 N ATOM 0 H ARG A 29 0.428 -11.125 2.713 1.00 0.00 H new ATOM 0 HA ARG A 29 2.989 -12.020 3.215 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.339 -12.287 4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.107 -13.862 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.113 -12.758 5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.148 -11.302 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.044 -12.110 7.395 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.616 -13.583 6.546 1.00 0.00 H new ATOM 0 HE ARG A 29 2.838 -13.207 8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.531 -15.133 5.766 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.463 -16.570 6.196 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.034 -15.056 8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.875 -16.528 8.000 1.00 0.00 H new ATOM 456 N GLU A 30 1.155 -14.308 1.675 1.00 0.00 N ATOM 457 CA GLU A 30 1.234 -15.533 0.889 1.00 0.00 C ATOM 458 C GLU A 30 2.204 -15.370 -0.278 1.00 0.00 C ATOM 459 O GLU A 30 3.051 -16.230 -0.522 1.00 0.00 O ATOM 460 CB GLU A 30 -0.151 -15.919 0.364 1.00 0.00 C ATOM 461 CG GLU A 30 -1.069 -16.489 1.432 1.00 0.00 C ATOM 462 CD GLU A 30 -0.682 -17.896 1.844 1.00 0.00 C ATOM 463 OE1 GLU A 30 -0.644 -18.782 0.964 1.00 0.00 O ATOM 464 OE2 GLU A 30 -0.418 -18.112 3.045 1.00 0.00 O ATOM 0 H GLU A 30 0.211 -13.939 1.788 1.00 0.00 H new ATOM 0 HA GLU A 30 1.603 -16.327 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.621 -15.040 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.036 -16.653 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.049 -15.840 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.094 -16.492 1.061 1.00 0.00 H new ATOM 471 N THR A 31 2.075 -14.259 -0.996 1.00 0.00 N ATOM 472 CA THR A 31 2.937 -13.982 -2.138 1.00 0.00 C ATOM 473 C THR A 31 4.404 -13.946 -1.723 1.00 0.00 C ATOM 474 O THR A 31 5.260 -14.537 -2.383 1.00 0.00 O ATOM 475 CB THR A 31 2.572 -12.643 -2.806 1.00 0.00 C ATOM 476 OG1 THR A 31 1.157 -12.567 -3.010 1.00 0.00 O ATOM 477 CG2 THR A 31 3.291 -12.489 -4.138 1.00 0.00 C ATOM 0 H THR A 31 1.381 -13.536 -0.807 1.00 0.00 H new ATOM 0 HA THR A 31 2.783 -14.790 -2.853 1.00 0.00 H new ATOM 0 HB THR A 31 2.887 -11.835 -2.146 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.712 -12.387 -2.155 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.018 -11.536 -4.591 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.368 -12.518 -3.975 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.003 -13.303 -4.803 1.00 0.00 H new ATOM 485 N LEU A 32 4.687 -13.252 -0.627 1.00 0.00 N ATOM 486 CA LEU A 32 6.051 -13.140 -0.123 1.00 0.00 C ATOM 487 C LEU A 32 6.625 -14.515 0.206 1.00 0.00 C ATOM 488 O LEU A 32 7.778 -14.807 -0.107 1.00 0.00 O ATOM 489 CB LEU A 32 6.086 -12.250 1.120 1.00 0.00 C ATOM 490 CG LEU A 32 5.728 -10.779 0.903 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.908 -9.990 2.190 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.574 -10.183 -0.213 1.00 0.00 C ATOM 0 H LEU A 32 3.990 -12.758 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 32 6.663 -12.688 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.400 -12.665 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.086 -12.300 1.550 1.00 0.00 H new ATOM 0 HG LEU A 32 4.680 -10.720 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.649 -8.946 2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.259 -10.401 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.946 -10.057 2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.306 -9.136 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.629 -10.255 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.394 -10.731 -1.138 1.00 0.00 H new ATOM 504 N GLU A 33 5.810 -15.354 0.837 1.00 0.00 N ATOM 505 CA GLU A 33 6.237 -16.699 1.207 1.00 0.00 C ATOM 506 C GLU A 33 6.583 -17.520 -0.032 1.00 0.00 C ATOM 507 O GLU A 33 7.624 -18.173 -0.084 1.00 0.00 O ATOM 508 CB GLU A 33 5.141 -17.403 2.010 1.00 0.00 C ATOM 509 CG GLU A 33 5.018 -16.905 3.440 1.00 0.00 C ATOM 510 CD GLU A 33 3.728 -17.349 4.103 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.677 -16.734 3.829 1.00 0.00 O ATOM 512 OE2 GLU A 33 3.772 -18.312 4.897 1.00 0.00 O ATOM 0 H GLU A 33 4.852 -15.127 1.103 1.00 0.00 H new ATOM 0 HA GLU A 33 7.131 -16.612 1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.186 -17.265 1.503 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.343 -18.474 2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.865 -17.269 4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.070 -15.816 3.447 1.00 0.00 H new ATOM 519 N GLU A 34 5.701 -17.481 -1.025 1.00 0.00 N ATOM 520 CA GLU A 34 5.912 -18.223 -2.263 1.00 0.00 C ATOM 521 C GLU A 34 7.036 -17.599 -3.086 1.00 0.00 C ATOM 522 O GLU A 34 7.649 -18.263 -3.920 1.00 0.00 O ATOM 523 CB GLU A 34 4.623 -18.262 -3.087 1.00 0.00 C ATOM 524 CG GLU A 34 3.588 -19.235 -2.551 1.00 0.00 C ATOM 525 CD GLU A 34 4.004 -20.683 -2.723 1.00 0.00 C ATOM 526 OE1 GLU A 34 3.768 -21.242 -3.814 1.00 0.00 O ATOM 527 OE2 GLU A 34 4.565 -21.257 -1.766 1.00 0.00 O ATOM 0 H GLU A 34 4.834 -16.944 -0.997 1.00 0.00 H new ATOM 0 HA GLU A 34 6.198 -19.242 -2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.189 -17.262 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.866 -18.533 -4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.418 -19.033 -1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.640 -19.070 -3.063 1.00 0.00 H new ATOM 534 N GLN A 35 7.299 -16.319 -2.843 1.00 0.00 N ATOM 535 CA GLN A 35 8.347 -15.605 -3.562 1.00 0.00 C ATOM 536 C GLN A 35 9.719 -16.191 -3.246 1.00 0.00 C ATOM 537 O GLN A 35 10.695 -15.924 -3.946 1.00 0.00 O ATOM 538 CB GLN A 35 8.319 -14.118 -3.204 1.00 0.00 C ATOM 539 CG GLN A 35 7.684 -13.246 -4.275 1.00 0.00 C ATOM 540 CD GLN A 35 7.807 -11.766 -3.971 1.00 0.00 C ATOM 541 OE1 GLN A 35 6.939 -11.266 -3.100 1.00 0.00 O flip ATOM 542 NE2 GLN A 35 8.674 -11.079 -4.513 1.00 0.00 N flip ATOM 0 H GLN A 35 6.801 -15.756 -2.154 1.00 0.00 H new ATOM 0 HA GLN A 35 8.161 -15.717 -4.630 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.772 -13.988 -2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.339 -13.776 -3.027 1.00 0.00 H new ATOM 0 HG2 GLN A 35 8.155 -13.456 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.630 -13.507 -4.373 1.00 0.00 H new ATOM 0 HE21 GLN A 35 9.321 -11.505 -5.177 1.00 0.00 H new ATOM 0 HE22 GLN A 35 8.745 -10.084 -4.298 1.00 0.00 H new ATOM 551 N GLY A 36 9.786 -16.991 -2.186 1.00 0.00 N ATOM 552 CA GLY A 36 11.044 -17.601 -1.796 1.00 0.00 C ATOM 553 C GLY A 36 11.508 -17.146 -0.427 1.00 0.00 C ATOM 554 O GLY A 36 12.448 -17.708 0.135 1.00 0.00 O ATOM 0 H GLY A 36 8.992 -17.227 -1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.934 -18.685 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.807 -17.357 -2.535 1.00 0.00 H new ATOM 558 N MET A 37 10.850 -16.125 0.111 1.00 0.00 N ATOM 559 CA MET A 37 11.202 -15.595 1.423 1.00 0.00 C ATOM 560 C MET A 37 10.887 -16.607 2.521 1.00 0.00 C ATOM 561 O MET A 37 9.761 -17.093 2.627 1.00 0.00 O ATOM 562 CB MET A 37 10.451 -14.289 1.688 1.00 0.00 C ATOM 563 CG MET A 37 10.931 -13.128 0.831 1.00 0.00 C ATOM 564 SD MET A 37 9.723 -11.793 0.732 1.00 0.00 S ATOM 565 CE MET A 37 9.503 -11.406 2.467 1.00 0.00 C ATOM 0 H MET A 37 10.070 -15.648 -0.341 1.00 0.00 H new ATOM 0 HA MET A 37 12.274 -15.398 1.431 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.388 -14.448 1.508 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.560 -14.023 2.740 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.863 -12.740 1.241 1.00 0.00 H new ATOM 0 HG3 MET A 37 11.151 -13.489 -0.174 1.00 0.00 H new ATOM 0 HE1 MET A 37 8.439 -11.348 2.695 1.00 0.00 H new ATOM 0 HE2 MET A 37 9.962 -12.186 3.075 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.975 -10.449 2.689 1.00 0.00 H new ATOM 575 N LYS A 38 11.889 -16.921 3.335 1.00 0.00 N ATOM 576 CA LYS A 38 11.720 -17.875 4.425 1.00 0.00 C ATOM 577 C LYS A 38 12.204 -17.283 5.745 1.00 0.00 C ATOM 578 O LYS A 38 12.551 -18.013 6.672 1.00 0.00 O ATOM 579 CB LYS A 38 12.482 -19.167 4.123 1.00 0.00 C ATOM 580 CG LYS A 38 12.068 -19.826 2.818 1.00 0.00 C ATOM 581 CD LYS A 38 12.188 -21.339 2.895 1.00 0.00 C ATOM 582 CE LYS A 38 13.617 -21.798 2.646 1.00 0.00 C ATOM 583 NZ LYS A 38 14.424 -21.801 3.898 1.00 0.00 N ATOM 0 H LYS A 38 12.827 -16.528 3.260 1.00 0.00 H new ATOM 0 HA LYS A 38 10.657 -18.101 4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.550 -18.950 4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.327 -19.870 4.941 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.039 -19.553 2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.692 -19.451 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.860 -21.682 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.525 -21.796 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.607 -22.800 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.087 -21.142 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.261 -21.197 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.848 -21.436 4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.727 -22.772 4.113 1.00 0.00 H new ATOM 597 N ASN A 39 12.223 -15.957 5.822 1.00 0.00 N ATOM 598 CA ASN A 39 12.664 -15.268 7.029 1.00 0.00 C ATOM 599 C ASN A 39 11.568 -14.350 7.563 1.00 0.00 C ATOM 600 O ASN A 39 10.797 -13.759 6.808 1.00 0.00 O ATOM 601 CB ASN A 39 13.930 -14.457 6.746 1.00 0.00 C ATOM 602 CG ASN A 39 15.055 -14.785 7.709 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.193 -15.924 8.154 1.00 0.00 O ATOM 604 ND2 ASN A 39 15.865 -13.784 8.035 1.00 0.00 N ATOM 0 H ASN A 39 11.938 -15.338 5.063 1.00 0.00 H new ATOM 0 HA ASN A 39 12.885 -16.021 7.786 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.261 -14.650 5.726 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.699 -13.394 6.810 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.640 -13.944 8.679 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.712 -12.856 7.641 1.00 0.00 H new ATOM 611 N PRO A 40 11.497 -14.227 8.897 1.00 0.00 N ATOM 612 CA PRO A 40 10.501 -13.382 9.562 1.00 0.00 C ATOM 613 C PRO A 40 10.760 -11.896 9.340 1.00 0.00 C ATOM 614 O PRO A 40 9.839 -11.132 9.053 1.00 0.00 O ATOM 615 CB PRO A 40 10.664 -13.738 11.041 1.00 0.00 C ATOM 616 CG PRO A 40 12.068 -14.222 11.162 1.00 0.00 C ATOM 617 CD PRO A 40 12.385 -14.902 9.858 1.00 0.00 C ATOM 0 HA PRO A 40 9.497 -13.556 9.176 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.488 -12.872 11.678 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.953 -14.507 11.344 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.752 -13.394 11.347 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.172 -14.913 11.998 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.434 -14.783 9.588 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.187 -15.973 9.905 1.00 0.00 H new ATOM 625 N GLU A 41 12.020 -11.493 9.475 1.00 0.00 N ATOM 626 CA GLU A 41 12.398 -10.097 9.289 1.00 0.00 C ATOM 627 C GLU A 41 11.967 -9.594 7.914 1.00 0.00 C ATOM 628 O GLU A 41 11.289 -8.574 7.800 1.00 0.00 O ATOM 629 CB GLU A 41 13.910 -9.929 9.455 1.00 0.00 C ATOM 630 CG GLU A 41 14.427 -10.378 10.811 1.00 0.00 C ATOM 631 CD GLU A 41 13.959 -9.481 11.940 1.00 0.00 C ATOM 632 OE1 GLU A 41 12.740 -9.456 12.210 1.00 0.00 O ATOM 633 OE2 GLU A 41 14.811 -8.805 12.554 1.00 0.00 O ATOM 0 H GLU A 41 12.795 -12.113 9.712 1.00 0.00 H new ATOM 0 HA GLU A 41 11.888 -9.505 10.049 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.418 -10.497 8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.169 -8.881 9.306 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.096 -11.399 11.002 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.517 -10.394 10.793 1.00 0.00 H new ATOM 640 N GLU A 42 12.367 -10.319 6.874 1.00 0.00 N ATOM 641 CA GLU A 42 12.023 -9.946 5.507 1.00 0.00 C ATOM 642 C GLU A 42 10.521 -9.716 5.367 1.00 0.00 C ATOM 643 O GLU A 42 10.076 -8.598 5.102 1.00 0.00 O ATOM 644 CB GLU A 42 12.477 -11.032 4.529 1.00 0.00 C ATOM 645 CG GLU A 42 12.862 -10.496 3.160 1.00 0.00 C ATOM 646 CD GLU A 42 14.306 -10.035 3.099 1.00 0.00 C ATOM 647 OE1 GLU A 42 15.205 -10.901 3.066 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.536 -8.808 3.084 1.00 0.00 O ATOM 0 H GLU A 42 12.929 -11.167 6.952 1.00 0.00 H new ATOM 0 HA GLU A 42 12.539 -9.015 5.271 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.330 -11.560 4.956 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.676 -11.762 4.412 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.700 -11.272 2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.207 -9.663 2.903 1.00 0.00 H new ATOM 655 N ILE A 43 9.747 -10.780 5.545 1.00 0.00 N ATOM 656 CA ILE A 43 8.295 -10.694 5.440 1.00 0.00 C ATOM 657 C ILE A 43 7.745 -9.578 6.322 1.00 0.00 C ATOM 658 O ILE A 43 6.995 -8.721 5.858 1.00 0.00 O ATOM 659 CB ILE A 43 7.623 -12.023 5.833 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.186 -13.172 4.994 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.114 -11.924 5.660 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.544 -14.509 5.293 1.00 0.00 C ATOM 0 H ILE A 43 10.100 -11.712 5.763 1.00 0.00 H new ATOM 0 HA ILE A 43 8.066 -10.475 4.397 1.00 0.00 H new ATOM 0 HB ILE A 43 7.837 -12.225 6.882 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.050 -12.941 3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.259 -13.246 5.168 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.653 -12.871 5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.726 -11.128 6.296 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.881 -11.702 4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 43 7.992 -15.277 4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.703 -14.763 6.341 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.474 -14.452 5.092 1.00 0.00 H new ATOM 674 N GLU A 44 8.125 -9.597 7.596 1.00 0.00 N ATOM 675 CA GLU A 44 7.670 -8.585 8.542 1.00 0.00 C ATOM 676 C GLU A 44 7.912 -7.181 7.997 1.00 0.00 C ATOM 677 O GLU A 44 7.042 -6.314 8.075 1.00 0.00 O ATOM 678 CB GLU A 44 8.384 -8.753 9.885 1.00 0.00 C ATOM 679 CG GLU A 44 7.814 -9.871 10.742 1.00 0.00 C ATOM 680 CD GLU A 44 6.552 -9.460 11.475 1.00 0.00 C ATOM 681 OE1 GLU A 44 5.743 -8.713 10.887 1.00 0.00 O ATOM 682 OE2 GLU A 44 6.375 -9.885 12.635 1.00 0.00 O ATOM 0 H GLU A 44 8.746 -10.301 7.996 1.00 0.00 H new ATOM 0 HA GLU A 44 6.598 -8.718 8.689 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.441 -8.949 9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.324 -7.816 10.438 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.598 -10.733 10.111 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.564 -10.186 11.467 1.00 0.00 H new ATOM 689 N ARG A 45 9.102 -6.964 7.445 1.00 0.00 N ATOM 690 CA ARG A 45 9.461 -5.666 6.888 1.00 0.00 C ATOM 691 C ARG A 45 8.512 -5.278 5.758 1.00 0.00 C ATOM 692 O ARG A 45 7.833 -4.253 5.826 1.00 0.00 O ATOM 693 CB ARG A 45 10.901 -5.688 6.373 1.00 0.00 C ATOM 694 CG ARG A 45 11.364 -4.359 5.799 1.00 0.00 C ATOM 695 CD ARG A 45 12.869 -4.188 5.932 1.00 0.00 C ATOM 696 NE ARG A 45 13.307 -2.856 5.525 1.00 0.00 N ATOM 697 CZ ARG A 45 13.163 -1.772 6.280 1.00 0.00 C ATOM 698 NH1 ARG A 45 12.596 -1.864 7.475 1.00 0.00 N ATOM 699 NH2 ARG A 45 13.587 -0.594 5.841 1.00 0.00 N ATOM 0 H ARG A 45 9.834 -7.671 7.372 1.00 0.00 H new ATOM 0 HA ARG A 45 9.377 -4.923 7.681 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.565 -5.973 7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.992 -6.457 5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.081 -4.297 4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.857 -3.543 6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.164 -4.366 6.966 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.374 -4.937 5.323 1.00 0.00 H new ATOM 0 HE ARG A 45 13.748 -2.752 4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.269 -2.768 7.816 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.486 -1.031 8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.024 -0.519 4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.476 0.237 6.422 1.00 0.00 H new ATOM 713 N LYS A 46 8.470 -6.104 4.718 1.00 0.00 N ATOM 714 CA LYS A 46 7.604 -5.849 3.572 1.00 0.00 C ATOM 715 C LYS A 46 6.159 -5.646 4.017 1.00 0.00 C ATOM 716 O LYS A 46 5.550 -4.615 3.731 1.00 0.00 O ATOM 717 CB LYS A 46 7.685 -7.009 2.578 1.00 0.00 C ATOM 718 CG LYS A 46 8.863 -6.913 1.625 1.00 0.00 C ATOM 719 CD LYS A 46 9.395 -8.288 1.255 1.00 0.00 C ATOM 720 CE LYS A 46 9.977 -8.301 -0.150 1.00 0.00 C ATOM 721 NZ LYS A 46 8.928 -8.099 -1.187 1.00 0.00 N ATOM 0 H LYS A 46 9.026 -6.956 4.645 1.00 0.00 H new ATOM 0 HA LYS A 46 7.947 -4.936 3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.751 -7.946 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.762 -7.045 1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.559 -6.384 0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.658 -6.326 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.161 -8.587 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.591 -9.021 1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.730 -7.518 -0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.482 -9.251 -0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.834 -8.963 -1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.020 -7.888 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.196 -7.305 -1.802 1.00 0.00 H new ATOM 735 N VAL A 47 5.616 -6.635 4.719 1.00 0.00 N ATOM 736 CA VAL A 47 4.243 -6.564 5.205 1.00 0.00 C ATOM 737 C VAL A 47 4.007 -5.283 5.997 1.00 0.00 C ATOM 738 O VAL A 47 3.033 -4.568 5.763 1.00 0.00 O ATOM 739 CB VAL A 47 3.899 -7.774 6.093 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.476 -7.662 6.621 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.089 -9.071 5.322 1.00 0.00 C ATOM 0 H VAL A 47 6.106 -7.495 4.964 1.00 0.00 H new ATOM 0 HA VAL A 47 3.596 -6.571 4.328 1.00 0.00 H new ATOM 0 HB VAL A 47 4.578 -7.782 6.946 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.251 -8.526 7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.378 -6.751 7.211 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.779 -7.629 5.784 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.842 -9.916 5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.435 -9.075 4.450 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.127 -9.153 4.998 1.00 0.00 H new ATOM 751 N GLU A 48 4.905 -4.999 6.936 1.00 0.00 N ATOM 752 CA GLU A 48 4.793 -3.804 7.763 1.00 0.00 C ATOM 753 C GLU A 48 4.622 -2.558 6.898 1.00 0.00 C ATOM 754 O GLU A 48 3.701 -1.768 7.105 1.00 0.00 O ATOM 755 CB GLU A 48 6.029 -3.655 8.653 1.00 0.00 C ATOM 756 CG GLU A 48 5.929 -4.413 9.965 1.00 0.00 C ATOM 757 CD GLU A 48 5.097 -3.681 11.000 1.00 0.00 C ATOM 758 OE1 GLU A 48 4.434 -2.688 10.635 1.00 0.00 O ATOM 759 OE2 GLU A 48 5.109 -4.102 12.176 1.00 0.00 O ATOM 0 H GLU A 48 5.717 -5.580 7.142 1.00 0.00 H new ATOM 0 HA GLU A 48 3.911 -3.911 8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.904 -4.006 8.106 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.188 -2.598 8.865 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.492 -5.394 9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.931 -4.580 10.361 1.00 0.00 H new ATOM 766 N ILE A 49 5.517 -2.389 5.931 1.00 0.00 N ATOM 767 CA ILE A 49 5.465 -1.241 5.034 1.00 0.00 C ATOM 768 C ILE A 49 4.125 -1.169 4.310 1.00 0.00 C ATOM 769 O ILE A 49 3.508 -0.108 4.229 1.00 0.00 O ATOM 770 CB ILE A 49 6.598 -1.289 3.992 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.960 -1.320 4.688 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.504 -0.095 3.053 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.076 -1.841 3.810 1.00 0.00 C ATOM 0 H ILE A 49 6.287 -3.032 5.748 1.00 0.00 H new ATOM 0 HA ILE A 49 5.589 -0.352 5.652 1.00 0.00 H new ATOM 0 HB ILE A 49 6.492 -2.200 3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.211 -0.313 5.022 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.889 -1.943 5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.311 -0.142 2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.545 -0.113 2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.589 0.827 3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 49 10.012 -1.835 4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.847 -2.860 3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.174 -1.205 2.931 1.00 0.00 H new ATOM 785 N ASN A 50 3.681 -2.307 3.785 1.00 0.00 N ATOM 786 CA ASN A 50 2.413 -2.373 3.068 1.00 0.00 C ATOM 787 C ASN A 50 1.254 -1.965 3.972 1.00 0.00 C ATOM 788 O ASN A 50 0.458 -1.094 3.622 1.00 0.00 O ATOM 789 CB ASN A 50 2.181 -3.787 2.530 1.00 0.00 C ATOM 790 CG ASN A 50 1.800 -3.792 1.062 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.585 -3.386 0.204 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.591 -4.253 0.766 1.00 0.00 N ATOM 0 H ASN A 50 4.180 -3.195 3.843 1.00 0.00 H new ATOM 0 HA ASN A 50 2.461 -1.676 2.232 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.086 -4.379 2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.393 -4.268 3.109 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.279 -4.281 -0.205 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.026 -4.579 1.509 1.00 0.00 H new ATOM 799 N ARG A 51 1.167 -2.600 5.136 1.00 0.00 N ATOM 800 CA ARG A 51 0.106 -2.304 6.091 1.00 0.00 C ATOM 801 C ARG A 51 0.064 -0.813 6.412 1.00 0.00 C ATOM 802 O ARG A 51 -0.962 -0.156 6.232 1.00 0.00 O ATOM 803 CB ARG A 51 0.308 -3.108 7.376 1.00 0.00 C ATOM 804 CG ARG A 51 -0.903 -3.102 8.295 1.00 0.00 C ATOM 805 CD ARG A 51 -0.674 -3.967 9.524 1.00 0.00 C ATOM 806 NE ARG A 51 -1.925 -4.301 10.200 1.00 0.00 N ATOM 807 CZ ARG A 51 -2.012 -5.175 11.196 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.926 -5.800 11.631 1.00 0.00 N ATOM 809 NH2 ARG A 51 -3.186 -5.426 11.760 1.00 0.00 N ATOM 0 H ARG A 51 1.819 -3.323 5.441 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.845 -2.588 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.551 -4.138 7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.165 -2.705 7.916 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.122 -2.080 8.604 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.776 -3.464 7.751 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.164 -4.885 9.231 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.016 -3.444 10.218 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.779 -3.837 9.890 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.021 -5.610 11.200 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.996 -6.471 12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.024 -4.947 11.429 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.251 -6.098 12.525 1.00 0.00 H new ATOM 823 N LYS A 52 1.186 -0.284 6.888 1.00 0.00 N ATOM 824 CA LYS A 52 1.280 1.130 7.234 1.00 0.00 C ATOM 825 C LYS A 52 0.812 2.005 6.076 1.00 0.00 C ATOM 826 O LYS A 52 0.045 2.949 6.270 1.00 0.00 O ATOM 827 CB LYS A 52 2.719 1.489 7.610 1.00 0.00 C ATOM 828 CG LYS A 52 2.966 1.522 9.108 1.00 0.00 C ATOM 829 CD LYS A 52 3.680 2.796 9.528 1.00 0.00 C ATOM 830 CE LYS A 52 3.202 3.281 10.888 1.00 0.00 C ATOM 831 NZ LYS A 52 1.857 3.917 10.809 1.00 0.00 N ATOM 0 H LYS A 52 2.044 -0.813 7.043 1.00 0.00 H new ATOM 0 HA LYS A 52 0.631 1.314 8.090 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.396 0.766 7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.963 2.464 7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.016 1.446 9.636 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.562 0.657 9.398 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.755 2.618 9.561 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.509 3.573 8.783 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.166 2.441 11.581 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.919 3.996 11.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.603 4.309 11.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.875 4.681 10.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.152 3.205 10.530 1.00 0.00 H new ATOM 845 N ARG A 53 1.277 1.686 4.873 1.00 0.00 N ATOM 846 CA ARG A 53 0.905 2.443 3.684 1.00 0.00 C ATOM 847 C ARG A 53 -0.604 2.400 3.461 1.00 0.00 C ATOM 848 O ARG A 53 -1.240 3.433 3.246 1.00 0.00 O ATOM 849 CB ARG A 53 1.629 1.892 2.454 1.00 0.00 C ATOM 850 CG ARG A 53 2.722 2.808 1.929 1.00 0.00 C ATOM 851 CD ARG A 53 3.863 2.942 2.925 1.00 0.00 C ATOM 852 NE ARG A 53 3.738 4.147 3.741 1.00 0.00 N ATOM 853 CZ ARG A 53 4.460 4.373 4.833 1.00 0.00 C ATOM 854 NH1 ARG A 53 5.352 3.481 5.239 1.00 0.00 N ATOM 855 NH2 ARG A 53 4.289 5.495 5.522 1.00 0.00 N ATOM 0 H ARG A 53 1.912 0.908 4.696 1.00 0.00 H new ATOM 0 HA ARG A 53 1.203 3.480 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.066 0.925 2.703 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.901 1.718 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.105 2.417 0.986 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.304 3.792 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.883 2.066 3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.812 2.964 2.389 1.00 0.00 H new ATOM 0 HE ARG A 53 3.059 4.853 3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.486 2.618 4.713 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.905 3.658 6.078 1.00 0.00 H new ATOM 0 HH21 ARG A 53 3.603 6.184 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.844 5.668 6.360 1.00 0.00 H new ATOM 869 N LEU A 54 -1.170 1.200 3.515 1.00 0.00 N ATOM 870 CA LEU A 54 -2.605 1.021 3.318 1.00 0.00 C ATOM 871 C LEU A 54 -3.398 1.787 4.372 1.00 0.00 C ATOM 872 O LEU A 54 -4.248 2.613 4.043 1.00 0.00 O ATOM 873 CB LEU A 54 -2.966 -0.464 3.371 1.00 0.00 C ATOM 874 CG LEU A 54 -2.714 -1.262 2.092 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.683 -2.753 2.390 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.777 -0.947 1.049 1.00 0.00 C ATOM 0 H LEU A 54 -0.658 0.336 3.693 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.864 1.416 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.401 -0.926 4.181 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.022 -0.552 3.628 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.743 -0.972 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.503 -3.305 1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.885 -2.965 3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.639 -3.059 2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.582 -1.524 0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.760 -1.208 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.751 0.117 0.813 1.00 0.00 H new ATOM 888 N GLU A 55 -3.112 1.507 5.640 1.00 0.00 N ATOM 889 CA GLU A 55 -3.798 2.171 6.742 1.00 0.00 C ATOM 890 C GLU A 55 -3.747 3.688 6.579 1.00 0.00 C ATOM 891 O GLU A 55 -4.781 4.356 6.557 1.00 0.00 O ATOM 892 CB GLU A 55 -3.172 1.769 8.079 1.00 0.00 C ATOM 893 CG GLU A 55 -3.799 0.530 8.696 1.00 0.00 C ATOM 894 CD GLU A 55 -5.025 0.851 9.530 1.00 0.00 C ATOM 895 OE1 GLU A 55 -4.978 1.830 10.303 1.00 0.00 O ATOM 896 OE2 GLU A 55 -6.031 0.121 9.409 1.00 0.00 O ATOM 0 H GLU A 55 -2.410 0.825 5.929 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.841 1.856 6.729 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.106 1.593 7.933 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.265 2.600 8.779 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.075 -0.166 7.904 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.061 0.026 9.320 1.00 0.00 H new ATOM 903 N VAL A 56 -2.536 4.225 6.468 1.00 0.00 N ATOM 904 CA VAL A 56 -2.349 5.662 6.307 1.00 0.00 C ATOM 905 C VAL A 56 -3.029 6.166 5.040 1.00 0.00 C ATOM 906 O VAL A 56 -3.472 7.313 4.975 1.00 0.00 O ATOM 907 CB VAL A 56 -0.854 6.030 6.256 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.680 7.528 6.059 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.147 5.565 7.520 1.00 0.00 C ATOM 0 H VAL A 56 -1.670 3.686 6.487 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.804 6.140 7.174 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.401 5.520 5.406 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.382 7.770 6.025 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.150 7.829 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.147 8.061 6.887 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.908 5.833 7.466 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.600 6.045 8.388 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.242 4.483 7.613 1.00 0.00 H new ATOM 919 N ASP A 57 -3.109 5.303 4.034 1.00 0.00 N ATOM 920 CA ASP A 57 -3.738 5.660 2.767 1.00 0.00 C ATOM 921 C ASP A 57 -5.255 5.724 2.913 1.00 0.00 C ATOM 922 O ASP A 57 -5.925 6.484 2.213 1.00 0.00 O ATOM 923 CB ASP A 57 -3.359 4.650 1.683 1.00 0.00 C ATOM 924 CG ASP A 57 -2.036 4.980 1.021 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.257 5.759 1.610 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.779 4.461 -0.085 1.00 0.00 O ATOM 0 H ASP A 57 -2.746 4.350 4.071 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.377 6.646 2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.304 3.654 2.122 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.143 4.622 0.927 1.00 0.00 H new ATOM 931 N TYR A 58 -5.791 4.920 3.824 1.00 0.00 N ATOM 932 CA TYR A 58 -7.230 4.882 4.059 1.00 0.00 C ATOM 933 C TYR A 58 -7.617 5.795 5.219 1.00 0.00 C ATOM 934 O TYR A 58 -8.652 5.604 5.855 1.00 0.00 O ATOM 935 CB TYR A 58 -7.683 3.450 4.349 1.00 0.00 C ATOM 936 CG TYR A 58 -7.659 2.550 3.134 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.427 2.840 2.014 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.866 1.409 3.107 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.408 2.019 0.903 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.839 0.583 2.000 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.613 0.893 0.900 1.00 0.00 C ATOM 942 OH TYR A 58 -7.590 0.074 -0.205 1.00 0.00 O ATOM 0 H TYR A 58 -5.251 4.285 4.412 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.729 5.238 3.158 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.041 3.024 5.119 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.695 3.473 4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.050 3.722 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.260 1.164 3.967 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.013 2.258 0.041 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.216 -0.299 1.995 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.978 -0.675 -0.045 1.00 0.00 H new ATOM 952 N GLY A 59 -6.776 6.789 5.487 1.00 0.00 N ATOM 953 CA GLY A 59 -7.046 7.718 6.569 1.00 0.00 C ATOM 954 C GLY A 59 -7.331 7.013 7.880 1.00 0.00 C ATOM 955 O GLY A 59 -8.051 7.536 8.732 1.00 0.00 O ATOM 0 H GLY A 59 -5.913 6.968 4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.191 8.382 6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.899 8.343 6.303 1.00 0.00 H new ATOM 959 N LEU A 60 -6.767 5.821 8.044 1.00 0.00 N ATOM 960 CA LEU A 60 -6.965 5.042 9.262 1.00 0.00 C ATOM 961 C LEU A 60 -5.776 5.194 10.205 1.00 0.00 C ATOM 962 O LEU A 60 -5.911 5.041 11.419 1.00 0.00 O ATOM 963 CB LEU A 60 -7.172 3.566 8.917 1.00 0.00 C ATOM 964 CG LEU A 60 -8.249 3.264 7.875 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.407 1.763 7.689 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.573 3.896 8.278 1.00 0.00 C ATOM 0 H LEU A 60 -6.169 5.373 7.349 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.855 5.420 9.766 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.225 3.161 8.559 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.421 3.031 9.833 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.938 3.696 6.924 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.178 1.568 6.944 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.462 1.336 7.354 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.695 1.307 8.636 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.328 3.671 7.525 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.890 3.495 9.241 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.451 4.976 8.358 1.00 0.00 H new ATOM 978 N SER A 61 -4.613 5.498 9.639 1.00 0.00 N ATOM 979 CA SER A 61 -3.400 5.669 10.430 1.00 0.00 C ATOM 980 C SER A 61 -2.920 7.117 10.383 1.00 0.00 C ATOM 981 O SER A 61 -3.413 7.918 9.590 1.00 0.00 O ATOM 982 CB SER A 61 -2.298 4.739 9.920 1.00 0.00 C ATOM 983 OG SER A 61 -1.030 5.126 10.422 1.00 0.00 O ATOM 0 H SER A 61 -4.485 5.631 8.636 1.00 0.00 H new ATOM 0 HA SER A 61 -3.632 5.414 11.464 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.514 3.714 10.222 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.281 4.754 8.830 1.00 0.00 H new ATOM 0 HG SER A 61 -0.648 4.392 10.946 1.00 0.00 H new