USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 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 Single : A 28 TYR OH : rot 165:sc= 0 USER MOD Single : A 31 THR OG1 : rot 82:sc= 1.31 USER MOD Single : A 35 GLN : amide:sc= -0.698 K(o=-0.7,f=-2.5) USER MOD Single : A 37 MET CE :methyl -172:sc= -5.85 (180deg=-6.32!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.06 X(o=-0.06,f=-0.38) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0.111 USER MOD Single : A 61 SER OG : rot 170:sc= -0.761 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.215 -3.839 6.544 1.00 0.00 N ATOM 251 CA ARG A 19 -11.374 -5.105 5.840 1.00 0.00 C ATOM 252 C ARG A 19 -10.486 -5.154 4.600 1.00 0.00 C ATOM 253 O ARG A 19 -9.756 -6.122 4.385 1.00 0.00 O ATOM 254 CB ARG A 19 -12.837 -5.311 5.442 1.00 0.00 C ATOM 255 CG ARG A 19 -13.751 -5.613 6.618 1.00 0.00 C ATOM 256 CD ARG A 19 -13.753 -7.095 6.957 1.00 0.00 C ATOM 257 NE ARG A 19 -14.726 -7.418 7.997 1.00 0.00 N ATOM 258 CZ ARG A 19 -14.925 -8.646 8.461 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.223 -9.663 7.980 1.00 0.00 N ATOM 260 NH2 ARG A 19 -15.829 -8.860 9.409 1.00 0.00 N ATOM 0 HA ARG A 19 -11.071 -5.907 6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.196 -4.416 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.898 -6.130 4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.428 -5.040 7.487 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.766 -5.291 6.383 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.977 -7.672 6.060 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.758 -7.393 7.287 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.283 -6.659 8.388 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.527 -9.503 7.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.379 -10.605 8.339 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.372 -8.081 9.782 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.981 -9.804 9.765 1.00 0.00 H new ATOM 274 N ARG A 20 -10.554 -4.104 3.789 1.00 0.00 N ATOM 275 CA ARG A 20 -9.759 -4.027 2.570 1.00 0.00 C ATOM 276 C ARG A 20 -8.282 -4.267 2.869 1.00 0.00 C ATOM 277 O ARG A 20 -7.539 -4.763 2.020 1.00 0.00 O ATOM 278 CB ARG A 20 -9.939 -2.662 1.902 1.00 0.00 C ATOM 279 CG ARG A 20 -11.373 -2.370 1.492 1.00 0.00 C ATOM 280 CD ARG A 20 -11.489 -1.026 0.790 1.00 0.00 C ATOM 281 NE ARG A 20 -10.818 -1.028 -0.508 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.328 -1.591 -1.598 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.507 -2.194 -1.547 1.00 0.00 N ATOM 284 NH2 ARG A 20 -10.657 -1.550 -2.742 1.00 0.00 N ATOM 0 H ARG A 20 -11.152 -3.294 3.954 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.107 -4.805 1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.600 -1.884 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.300 -2.611 1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.731 -3.159 0.831 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.013 -2.378 2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.542 -0.778 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.057 -0.249 1.421 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.908 -0.572 -0.581 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.026 -2.227 -0.669 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.896 -2.625 -2.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.750 -1.086 -2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.049 -1.982 -3.579 1.00 0.00 H new ATOM 298 N ILE A 21 -7.863 -3.912 4.079 1.00 0.00 N ATOM 299 CA ILE A 21 -6.476 -4.090 4.489 1.00 0.00 C ATOM 300 C ILE A 21 -6.182 -5.550 4.816 1.00 0.00 C ATOM 301 O ILE A 21 -5.118 -6.070 4.480 1.00 0.00 O ATOM 302 CB ILE A 21 -6.136 -3.222 5.715 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.531 -1.766 5.462 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.653 -3.325 6.042 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.352 -0.873 6.670 1.00 0.00 C ATOM 0 H ILE A 21 -8.464 -3.500 4.792 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.856 -3.777 3.649 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.703 -3.589 6.570 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.934 -1.374 4.639 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.573 -1.730 5.145 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.428 -2.706 6.911 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.400 -4.362 6.260 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.068 -2.980 5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.651 0.144 6.418 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.970 -1.241 7.489 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.305 -0.878 6.975 1.00 0.00 H new ATOM 317 N GLU A 22 -7.133 -6.207 5.473 1.00 0.00 N ATOM 318 CA GLU A 22 -6.976 -7.608 5.844 1.00 0.00 C ATOM 319 C GLU A 22 -6.650 -8.462 4.622 1.00 0.00 C ATOM 320 O GLU A 22 -5.594 -9.091 4.555 1.00 0.00 O ATOM 321 CB GLU A 22 -8.250 -8.126 6.516 1.00 0.00 C ATOM 322 CG GLU A 22 -8.338 -7.788 7.995 1.00 0.00 C ATOM 323 CD GLU A 22 -9.469 -8.517 8.693 1.00 0.00 C ATOM 324 OE1 GLU A 22 -9.802 -9.643 8.265 1.00 0.00 O ATOM 325 OE2 GLU A 22 -10.021 -7.964 9.667 1.00 0.00 O ATOM 0 H GLU A 22 -8.020 -5.791 5.759 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.147 -7.680 6.548 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.117 -7.708 6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.300 -9.208 6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.394 -8.041 8.479 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.477 -6.713 8.111 1.00 0.00 H new ATOM 332 N VAL A 23 -7.564 -8.478 3.657 1.00 0.00 N ATOM 333 CA VAL A 23 -7.374 -9.253 2.437 1.00 0.00 C ATOM 334 C VAL A 23 -6.027 -8.944 1.794 1.00 0.00 C ATOM 335 O VAL A 23 -5.265 -9.851 1.459 1.00 0.00 O ATOM 336 CB VAL A 23 -8.494 -8.976 1.416 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.330 -9.861 0.190 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.859 -9.182 2.054 1.00 0.00 C ATOM 0 H VAL A 23 -8.443 -7.963 3.697 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.404 -10.305 2.722 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.421 -7.937 1.096 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.130 -9.651 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.367 -9.659 -0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.375 -10.908 0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.638 -8.982 1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.946 -10.211 2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.973 -8.501 2.898 1.00 0.00 H new ATOM 348 N ALA A 24 -5.739 -7.658 1.625 1.00 0.00 N ATOM 349 CA ALA A 24 -4.482 -7.228 1.024 1.00 0.00 C ATOM 350 C ALA A 24 -3.289 -7.834 1.755 1.00 0.00 C ATOM 351 O ALA A 24 -2.370 -8.366 1.131 1.00 0.00 O ATOM 352 CB ALA A 24 -4.389 -5.710 1.024 1.00 0.00 C ATOM 0 H ALA A 24 -6.359 -6.895 1.896 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.461 -7.582 -0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.446 -5.403 0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.218 -5.295 0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.437 -5.343 2.049 1.00 0.00 H new ATOM 358 N LEU A 25 -3.309 -7.749 3.081 1.00 0.00 N ATOM 359 CA LEU A 25 -2.227 -8.288 3.898 1.00 0.00 C ATOM 360 C LEU A 25 -2.036 -9.778 3.633 1.00 0.00 C ATOM 361 O LEU A 25 -0.924 -10.232 3.360 1.00 0.00 O ATOM 362 CB LEU A 25 -2.518 -8.055 5.382 1.00 0.00 C ATOM 363 CG LEU A 25 -2.086 -6.701 5.946 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.484 -6.581 7.409 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.585 -6.509 5.781 1.00 0.00 C ATOM 0 H LEU A 25 -4.062 -7.312 3.613 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.307 -7.769 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.590 -8.168 5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.025 -8.839 5.956 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.596 -5.916 5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.169 -5.611 7.794 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.566 -6.673 7.500 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.003 -7.373 7.983 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.295 -5.540 6.188 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.056 -7.299 6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.327 -6.550 4.723 1.00 0.00 H new ATOM 377 N ILE A 26 -3.126 -10.533 3.715 1.00 0.00 N ATOM 378 CA ILE A 26 -3.079 -11.971 3.481 1.00 0.00 C ATOM 379 C ILE A 26 -2.428 -12.288 2.139 1.00 0.00 C ATOM 380 O ILE A 26 -1.428 -13.002 2.076 1.00 0.00 O ATOM 381 CB ILE A 26 -4.487 -12.594 3.517 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.154 -12.322 4.866 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.411 -14.090 3.249 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.656 -12.499 4.844 1.00 0.00 C ATOM 0 H ILE A 26 -4.053 -10.173 3.942 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.480 -12.402 4.283 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.092 -12.135 2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.728 -12.991 5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.921 -11.304 5.179 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.414 -14.516 3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.972 -14.262 2.266 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.793 -14.565 4.011 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.062 -12.290 5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.093 -11.811 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.898 -13.524 4.562 1.00 0.00 H new ATOM 396 N GLU A 27 -3.003 -11.751 1.067 1.00 0.00 N ATOM 397 CA GLU A 27 -2.478 -11.977 -0.274 1.00 0.00 C ATOM 398 C GLU A 27 -0.989 -11.648 -0.338 1.00 0.00 C ATOM 399 O GLU A 27 -0.200 -12.404 -0.906 1.00 0.00 O ATOM 400 CB GLU A 27 -3.243 -11.130 -1.294 1.00 0.00 C ATOM 401 CG GLU A 27 -4.610 -11.691 -1.648 1.00 0.00 C ATOM 402 CD GLU A 27 -4.560 -12.656 -2.817 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.347 -12.196 -3.958 1.00 0.00 O ATOM 404 OE2 GLU A 27 -4.733 -13.872 -2.590 1.00 0.00 O ATOM 0 H GLU A 27 -3.832 -11.157 1.102 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.610 -13.032 -0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.365 -10.122 -0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.648 -11.046 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.026 -12.201 -0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.285 -10.869 -1.889 1.00 0.00 H new ATOM 411 N TYR A 28 -0.614 -10.517 0.247 1.00 0.00 N ATOM 412 CA TYR A 28 0.779 -10.086 0.255 1.00 0.00 C ATOM 413 C TYR A 28 1.665 -11.119 0.945 1.00 0.00 C ATOM 414 O TYR A 28 2.671 -11.561 0.389 1.00 0.00 O ATOM 415 CB TYR A 28 0.913 -8.733 0.956 1.00 0.00 C ATOM 416 CG TYR A 28 2.191 -7.999 0.617 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.618 -7.880 -0.700 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.971 -7.426 1.614 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.785 -7.211 -1.014 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.138 -6.754 1.309 1.00 0.00 C ATOM 421 CZ TYR A 28 4.542 -6.649 -0.006 1.00 0.00 C ATOM 422 OH TYR A 28 5.705 -5.982 -0.314 1.00 0.00 O ATOM 0 H TYR A 28 -1.255 -9.881 0.722 1.00 0.00 H new ATOM 0 HA TYR A 28 1.107 -9.985 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.062 -8.108 0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.867 -8.886 2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.028 -8.318 -1.491 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.659 -7.508 2.645 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.103 -7.128 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.732 -6.313 2.096 1.00 0.00 H new ATOM 0 HH TYR A 28 5.990 -5.448 0.457 1.00 0.00 H new ATOM 432 N ARG A 29 1.283 -11.499 2.160 1.00 0.00 N ATOM 433 CA ARG A 29 2.042 -12.479 2.927 1.00 0.00 C ATOM 434 C ARG A 29 2.295 -13.738 2.103 1.00 0.00 C ATOM 435 O ARG A 29 3.436 -14.170 1.948 1.00 0.00 O ATOM 436 CB ARG A 29 1.296 -12.840 4.213 1.00 0.00 C ATOM 437 CG ARG A 29 2.214 -13.210 5.366 1.00 0.00 C ATOM 438 CD ARG A 29 1.422 -13.613 6.601 1.00 0.00 C ATOM 439 NE ARG A 29 2.293 -14.025 7.699 1.00 0.00 N ATOM 440 CZ ARG A 29 1.847 -14.357 8.905 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.548 -14.326 9.167 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.702 -14.722 9.852 1.00 0.00 N ATOM 0 H ARG A 29 0.453 -11.143 2.634 1.00 0.00 H new ATOM 0 HA ARG A 29 3.004 -12.035 3.185 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.674 -11.996 4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.625 -13.675 4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.865 -14.031 5.066 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.858 -12.364 5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.803 -12.776 6.924 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.746 -14.430 6.348 1.00 0.00 H new ATOM 0 HE ARG A 29 3.298 -14.060 7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.112 -14.047 8.441 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.209 -14.582 10.094 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.702 -14.748 9.654 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.359 -14.977 10.778 1.00 0.00 H new ATOM 456 N GLU A 30 1.222 -14.320 1.577 1.00 0.00 N ATOM 457 CA GLU A 30 1.328 -15.530 0.770 1.00 0.00 C ATOM 458 C GLU A 30 2.300 -15.327 -0.389 1.00 0.00 C ATOM 459 O GLU A 30 3.185 -16.150 -0.625 1.00 0.00 O ATOM 460 CB GLU A 30 -0.046 -15.934 0.233 1.00 0.00 C ATOM 461 CG GLU A 30 -1.062 -16.233 1.322 1.00 0.00 C ATOM 462 CD GLU A 30 -0.790 -17.547 2.029 1.00 0.00 C ATOM 463 OE1 GLU A 30 -0.313 -18.490 1.363 1.00 0.00 O ATOM 464 OE2 GLU A 30 -1.054 -17.633 3.246 1.00 0.00 O ATOM 0 H GLU A 30 0.270 -13.974 1.695 1.00 0.00 H new ATOM 0 HA GLU A 30 1.710 -16.328 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.429 -15.133 -0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.065 -16.814 -0.400 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.055 -15.424 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.060 -16.260 0.885 1.00 0.00 H new ATOM 471 N THR A 31 2.129 -14.223 -1.111 1.00 0.00 N ATOM 472 CA THR A 31 2.988 -13.912 -2.246 1.00 0.00 C ATOM 473 C THR A 31 4.450 -13.835 -1.824 1.00 0.00 C ATOM 474 O THR A 31 5.344 -14.248 -2.565 1.00 0.00 O ATOM 475 CB THR A 31 2.585 -12.580 -2.907 1.00 0.00 C ATOM 476 OG1 THR A 31 1.185 -12.586 -3.208 1.00 0.00 O ATOM 477 CG2 THR A 31 3.382 -12.344 -4.181 1.00 0.00 C ATOM 0 H THR A 31 1.403 -13.530 -0.929 1.00 0.00 H new ATOM 0 HA THR A 31 2.863 -14.719 -2.967 1.00 0.00 H new ATOM 0 HB THR A 31 2.802 -11.773 -2.207 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.677 -12.347 -2.405 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.080 -11.398 -4.629 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.445 -12.310 -3.944 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.193 -13.155 -4.884 1.00 0.00 H new ATOM 485 N LEU A 32 4.689 -13.304 -0.630 1.00 0.00 N ATOM 486 CA LEU A 32 6.045 -13.173 -0.108 1.00 0.00 C ATOM 487 C LEU A 32 6.662 -14.543 0.155 1.00 0.00 C ATOM 488 O LEU A 32 7.791 -14.814 -0.252 1.00 0.00 O ATOM 489 CB LEU A 32 6.040 -12.348 1.180 1.00 0.00 C ATOM 490 CG LEU A 32 5.780 -10.850 1.016 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.830 -10.149 2.365 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.789 -10.236 0.057 1.00 0.00 C ATOM 0 H LEU A 32 3.961 -12.957 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 32 6.648 -12.661 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.281 -12.757 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.003 -12.477 1.675 1.00 0.00 H new ATOM 0 HG LEU A 32 4.783 -10.717 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.643 -9.084 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.069 -10.570 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.814 -10.290 2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.589 -9.170 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.796 -10.380 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.705 -10.718 -0.917 1.00 0.00 H new ATOM 504 N GLU A 33 5.911 -15.404 0.835 1.00 0.00 N ATOM 505 CA GLU A 33 6.385 -16.746 1.150 1.00 0.00 C ATOM 506 C GLU A 33 6.689 -17.529 -0.124 1.00 0.00 C ATOM 507 O GLU A 33 7.671 -18.267 -0.191 1.00 0.00 O ATOM 508 CB GLU A 33 5.344 -17.495 1.986 1.00 0.00 C ATOM 509 CG GLU A 33 5.081 -16.860 3.341 1.00 0.00 C ATOM 510 CD GLU A 33 4.165 -17.700 4.211 1.00 0.00 C ATOM 511 OE1 GLU A 33 3.085 -18.097 3.726 1.00 0.00 O ATOM 512 OE2 GLU A 33 4.529 -17.959 5.377 1.00 0.00 O ATOM 0 H GLU A 33 4.973 -15.196 1.178 1.00 0.00 H new ATOM 0 HA GLU A 33 7.305 -16.653 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.408 -17.543 1.429 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.679 -18.522 2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.029 -16.709 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.636 -15.875 3.197 1.00 0.00 H new ATOM 519 N GLU A 34 5.837 -17.363 -1.131 1.00 0.00 N ATOM 520 CA GLU A 34 6.014 -18.055 -2.402 1.00 0.00 C ATOM 521 C GLU A 34 7.089 -17.377 -3.246 1.00 0.00 C ATOM 522 O GLU A 34 7.698 -18.003 -4.112 1.00 0.00 O ATOM 523 CB GLU A 34 4.693 -18.095 -3.174 1.00 0.00 C ATOM 524 CG GLU A 34 3.623 -18.943 -2.507 1.00 0.00 C ATOM 525 CD GLU A 34 2.438 -19.208 -3.415 1.00 0.00 C ATOM 526 OE1 GLU A 34 1.978 -18.257 -4.081 1.00 0.00 O ATOM 527 OE2 GLU A 34 1.972 -20.366 -3.460 1.00 0.00 O ATOM 0 H GLU A 34 5.018 -16.756 -1.091 1.00 0.00 H new ATOM 0 HA GLU A 34 6.334 -19.075 -2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.319 -17.078 -3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.879 -18.482 -4.176 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.058 -19.893 -2.198 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.278 -18.441 -1.603 1.00 0.00 H new ATOM 534 N GLN A 35 7.314 -16.093 -2.986 1.00 0.00 N ATOM 535 CA GLN A 35 8.314 -15.329 -3.723 1.00 0.00 C ATOM 536 C GLN A 35 9.724 -15.757 -3.329 1.00 0.00 C ATOM 537 O GLN A 35 10.704 -15.349 -3.952 1.00 0.00 O ATOM 538 CB GLN A 35 8.132 -13.832 -3.468 1.00 0.00 C ATOM 539 CG GLN A 35 7.296 -13.131 -4.526 1.00 0.00 C ATOM 540 CD GLN A 35 7.057 -11.669 -4.207 1.00 0.00 C ATOM 541 OE1 GLN A 35 7.383 -11.198 -3.117 1.00 0.00 O ATOM 542 NE2 GLN A 35 6.485 -10.941 -5.160 1.00 0.00 N ATOM 0 H GLN A 35 6.818 -15.560 -2.271 1.00 0.00 H new ATOM 0 HA GLN A 35 8.177 -15.528 -4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.662 -13.692 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.113 -13.359 -3.419 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.797 -13.211 -5.491 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.337 -13.640 -4.621 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.231 -11.373 -6.049 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.300 -9.950 -5.003 1.00 0.00 H new ATOM 551 N GLY A 36 9.819 -16.582 -2.291 1.00 0.00 N ATOM 552 CA GLY A 36 11.114 -17.050 -1.832 1.00 0.00 C ATOM 553 C GLY A 36 11.426 -16.599 -0.419 1.00 0.00 C ATOM 554 O GLY A 36 12.353 -17.107 0.211 1.00 0.00 O ATOM 0 H GLY A 36 9.023 -16.935 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.140 -18.139 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.889 -16.685 -2.506 1.00 0.00 H new ATOM 558 N MET A 37 10.652 -15.641 0.079 1.00 0.00 N ATOM 559 CA MET A 37 10.851 -15.121 1.427 1.00 0.00 C ATOM 560 C MET A 37 10.783 -16.243 2.458 1.00 0.00 C ATOM 561 O MET A 37 9.721 -16.821 2.692 1.00 0.00 O ATOM 562 CB MET A 37 9.802 -14.054 1.746 1.00 0.00 C ATOM 563 CG MET A 37 9.757 -12.923 0.732 1.00 0.00 C ATOM 564 SD MET A 37 10.864 -11.565 1.157 1.00 0.00 S ATOM 565 CE MET A 37 9.906 -10.731 2.420 1.00 0.00 C ATOM 0 H MET A 37 9.881 -15.209 -0.430 1.00 0.00 H new ATOM 0 HA MET A 37 11.842 -14.670 1.473 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.820 -14.525 1.796 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.007 -13.638 2.733 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.025 -13.311 -0.251 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.737 -12.546 0.659 1.00 0.00 H new ATOM 0 HE1 MET A 37 10.391 -9.791 2.683 1.00 0.00 H new ATOM 0 HE2 MET A 37 8.903 -10.530 2.043 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.840 -11.365 3.304 1.00 0.00 H new ATOM 575 N LYS A 38 11.921 -16.547 3.073 1.00 0.00 N ATOM 576 CA LYS A 38 11.991 -17.599 4.080 1.00 0.00 C ATOM 577 C LYS A 38 12.517 -17.051 5.403 1.00 0.00 C ATOM 578 O LYS A 38 13.096 -17.786 6.202 1.00 0.00 O ATOM 579 CB LYS A 38 12.888 -18.739 3.594 1.00 0.00 C ATOM 580 CG LYS A 38 12.278 -19.555 2.467 1.00 0.00 C ATOM 581 CD LYS A 38 12.775 -20.991 2.486 1.00 0.00 C ATOM 582 CE LYS A 38 14.184 -21.100 1.922 1.00 0.00 C ATOM 583 NZ LYS A 38 14.188 -21.076 0.433 1.00 0.00 N ATOM 0 H LYS A 38 12.809 -16.079 2.891 1.00 0.00 H new ATOM 0 HA LYS A 38 10.983 -17.982 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.838 -18.324 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.107 -19.400 4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.192 -19.544 2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.525 -19.096 1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.761 -21.369 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.100 -21.619 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.791 -20.278 2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.645 -22.024 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.166 -21.152 0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.629 -21.875 0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.771 -20.183 0.099 1.00 0.00 H new ATOM 597 N ASN A 39 12.312 -15.758 5.626 1.00 0.00 N ATOM 598 CA ASN A 39 12.766 -15.113 6.853 1.00 0.00 C ATOM 599 C ASN A 39 11.656 -14.262 7.463 1.00 0.00 C ATOM 600 O ASN A 39 10.816 -13.697 6.762 1.00 0.00 O ATOM 601 CB ASN A 39 13.994 -14.245 6.574 1.00 0.00 C ATOM 602 CG ASN A 39 15.294 -14.990 6.807 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.317 -16.220 6.854 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.384 -14.246 6.954 1.00 0.00 N ATOM 0 H ASN A 39 11.835 -15.136 4.974 1.00 0.00 H new ATOM 0 HA ASN A 39 13.035 -15.893 7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.960 -13.893 5.543 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.965 -13.363 7.213 1.00 0.00 H new ATOM 0 HD21 ASN A 39 17.288 -14.691 7.113 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.318 -13.229 6.908 1.00 0.00 H new ATOM 611 N PRO A 40 11.651 -14.166 8.801 1.00 0.00 N ATOM 612 CA PRO A 40 10.651 -13.385 9.535 1.00 0.00 C ATOM 613 C PRO A 40 10.823 -11.884 9.330 1.00 0.00 C ATOM 614 O PRO A 40 9.863 -11.176 9.029 1.00 0.00 O ATOM 615 CB PRO A 40 10.911 -13.759 10.996 1.00 0.00 C ATOM 616 CG PRO A 40 12.342 -14.173 11.032 1.00 0.00 C ATOM 617 CD PRO A 40 12.621 -14.812 9.700 1.00 0.00 C ATOM 0 HA PRO A 40 9.637 -13.603 9.199 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.726 -12.914 11.660 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.256 -14.568 11.320 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.993 -13.314 11.197 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.525 -14.873 11.847 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.647 -14.636 9.377 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.479 -15.892 9.735 1.00 0.00 H new ATOM 625 N GLU A 41 12.052 -11.406 9.496 1.00 0.00 N ATOM 626 CA GLU A 41 12.349 -9.988 9.330 1.00 0.00 C ATOM 627 C GLU A 41 11.927 -9.503 7.946 1.00 0.00 C ATOM 628 O GLU A 41 11.320 -8.442 7.808 1.00 0.00 O ATOM 629 CB GLU A 41 13.842 -9.728 9.541 1.00 0.00 C ATOM 630 CG GLU A 41 14.739 -10.598 8.677 1.00 0.00 C ATOM 631 CD GLU A 41 16.204 -10.473 9.046 1.00 0.00 C ATOM 632 OE1 GLU A 41 16.879 -9.575 8.500 1.00 0.00 O ATOM 633 OE2 GLU A 41 16.676 -11.273 9.881 1.00 0.00 O ATOM 0 H GLU A 41 12.858 -11.980 9.745 1.00 0.00 H new ATOM 0 HA GLU A 41 11.783 -9.434 10.079 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.053 -8.680 9.329 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.087 -9.897 10.590 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.431 -11.639 8.774 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.607 -10.323 7.631 1.00 0.00 H new ATOM 640 N GLU A 42 12.255 -10.288 6.925 1.00 0.00 N ATOM 641 CA GLU A 42 11.912 -9.938 5.551 1.00 0.00 C ATOM 642 C GLU A 42 10.404 -9.769 5.394 1.00 0.00 C ATOM 643 O GLU A 42 9.923 -8.693 5.036 1.00 0.00 O ATOM 644 CB GLU A 42 12.420 -11.010 4.586 1.00 0.00 C ATOM 645 CG GLU A 42 13.167 -10.447 3.389 1.00 0.00 C ATOM 646 CD GLU A 42 13.846 -11.524 2.565 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.075 -12.627 3.105 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.149 -11.265 1.382 1.00 0.00 O ATOM 0 H GLU A 42 12.758 -11.170 7.023 1.00 0.00 H new ATOM 0 HA GLU A 42 12.393 -8.989 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.077 -11.691 5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.574 -11.598 4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.470 -9.896 2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.915 -9.734 3.735 1.00 0.00 H new ATOM 655 N ILE A 43 9.663 -10.839 5.663 1.00 0.00 N ATOM 656 CA ILE A 43 8.210 -10.809 5.552 1.00 0.00 C ATOM 657 C ILE A 43 7.615 -9.706 6.421 1.00 0.00 C ATOM 658 O ILE A 43 6.875 -8.851 5.934 1.00 0.00 O ATOM 659 CB ILE A 43 7.587 -12.158 5.957 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.132 -13.282 5.072 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.070 -12.091 5.863 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.574 -14.645 5.416 1.00 0.00 C ATOM 0 H ILE A 43 10.045 -11.737 5.959 1.00 0.00 H new ATOM 0 HA ILE A 43 7.977 -10.610 4.506 1.00 0.00 H new ATOM 0 HB ILE A 43 7.858 -12.371 6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.903 -13.057 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.218 -13.310 5.161 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.645 -13.052 6.152 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.698 -11.314 6.531 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.779 -11.859 4.839 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.003 -15.393 4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.825 -14.891 6.448 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.490 -14.635 5.299 1.00 0.00 H new ATOM 674 N GLU A 44 7.944 -9.732 7.708 1.00 0.00 N ATOM 675 CA GLU A 44 7.442 -8.732 8.645 1.00 0.00 C ATOM 676 C GLU A 44 7.728 -7.321 8.139 1.00 0.00 C ATOM 677 O GLU A 44 6.892 -6.426 8.260 1.00 0.00 O ATOM 678 CB GLU A 44 8.075 -8.930 10.024 1.00 0.00 C ATOM 679 CG GLU A 44 7.488 -10.097 10.801 1.00 0.00 C ATOM 680 CD GLU A 44 8.179 -10.316 12.133 1.00 0.00 C ATOM 681 OE1 GLU A 44 9.386 -10.011 12.232 1.00 0.00 O ATOM 682 OE2 GLU A 44 7.514 -10.794 13.075 1.00 0.00 O ATOM 0 H GLU A 44 8.555 -10.433 8.126 1.00 0.00 H new ATOM 0 HA GLU A 44 6.362 -8.858 8.728 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.147 -9.087 9.903 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.950 -8.017 10.606 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.426 -9.918 10.972 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.566 -11.004 10.202 1.00 0.00 H new ATOM 689 N ARG A 45 8.916 -7.131 7.574 1.00 0.00 N ATOM 690 CA ARG A 45 9.313 -5.829 7.052 1.00 0.00 C ATOM 691 C ARG A 45 8.382 -5.387 5.926 1.00 0.00 C ATOM 692 O ARG A 45 7.717 -4.356 6.025 1.00 0.00 O ATOM 693 CB ARG A 45 10.756 -5.878 6.545 1.00 0.00 C ATOM 694 CG ARG A 45 11.233 -4.569 5.937 1.00 0.00 C ATOM 695 CD ARG A 45 12.740 -4.411 6.067 1.00 0.00 C ATOM 696 NE ARG A 45 13.201 -3.123 5.556 1.00 0.00 N ATOM 697 CZ ARG A 45 14.475 -2.749 5.549 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.411 -3.561 6.021 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.816 -1.560 5.067 1.00 0.00 N ATOM 0 H ARG A 45 9.620 -7.862 7.466 1.00 0.00 H new ATOM 0 HA ARG A 45 9.244 -5.104 7.863 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.414 -6.146 7.372 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.844 -6.668 5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.952 -4.531 4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.735 -3.734 6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.026 -4.509 7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.237 -5.215 5.524 1.00 0.00 H new ATOM 0 HE ARG A 45 12.506 -2.475 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.153 -4.476 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.389 -3.271 6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.099 -0.933 4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.795 -1.273 5.062 1.00 0.00 H new ATOM 713 N LYS A 46 8.341 -6.174 4.856 1.00 0.00 N ATOM 714 CA LYS A 46 7.492 -5.865 3.712 1.00 0.00 C ATOM 715 C LYS A 46 6.036 -5.710 4.140 1.00 0.00 C ATOM 716 O LYS A 46 5.388 -4.714 3.821 1.00 0.00 O ATOM 717 CB LYS A 46 7.608 -6.965 2.654 1.00 0.00 C ATOM 718 CG LYS A 46 8.861 -6.859 1.801 1.00 0.00 C ATOM 719 CD LYS A 46 8.802 -7.793 0.604 1.00 0.00 C ATOM 720 CE LYS A 46 10.018 -7.625 -0.294 1.00 0.00 C ATOM 721 NZ LYS A 46 9.803 -8.231 -1.637 1.00 0.00 N ATOM 0 H LYS A 46 8.886 -7.031 4.758 1.00 0.00 H new ATOM 0 HA LYS A 46 7.830 -4.920 3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.597 -7.936 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.733 -6.927 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.982 -5.832 1.456 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.736 -7.097 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.743 -8.825 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.896 -7.596 0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.243 -6.564 -0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.885 -8.087 0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.654 -8.096 -2.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.613 -9.248 -1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.991 -7.773 -2.099 1.00 0.00 H new ATOM 735 N VAL A 47 5.529 -6.700 4.867 1.00 0.00 N ATOM 736 CA VAL A 47 4.151 -6.672 5.342 1.00 0.00 C ATOM 737 C VAL A 47 3.875 -5.411 6.154 1.00 0.00 C ATOM 738 O VAL A 47 2.908 -4.695 5.896 1.00 0.00 O ATOM 739 CB VAL A 47 3.829 -7.906 6.206 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.405 -7.831 6.735 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.043 -9.184 5.409 1.00 0.00 C ATOM 0 H VAL A 47 6.052 -7.532 5.140 1.00 0.00 H new ATOM 0 HA VAL A 47 3.512 -6.680 4.459 1.00 0.00 H new ATOM 0 HB VAL A 47 4.508 -7.918 7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.196 -8.711 7.343 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.290 -6.934 7.343 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.707 -7.794 5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.811 -10.046 6.034 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.390 -9.182 4.536 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.082 -9.241 5.084 1.00 0.00 H new ATOM 751 N GLU A 48 4.732 -5.146 7.135 1.00 0.00 N ATOM 752 CA GLU A 48 4.580 -3.971 7.985 1.00 0.00 C ATOM 753 C GLU A 48 4.432 -2.707 7.143 1.00 0.00 C ATOM 754 O GLU A 48 3.476 -1.948 7.307 1.00 0.00 O ATOM 755 CB GLU A 48 5.780 -3.835 8.924 1.00 0.00 C ATOM 756 CG GLU A 48 5.733 -2.590 9.794 1.00 0.00 C ATOM 757 CD GLU A 48 6.717 -2.647 10.947 1.00 0.00 C ATOM 758 OE1 GLU A 48 6.860 -3.731 11.551 1.00 0.00 O ATOM 759 OE2 GLU A 48 7.343 -1.609 11.245 1.00 0.00 O ATOM 0 H GLU A 48 5.538 -5.729 7.361 1.00 0.00 H new ATOM 0 HA GLU A 48 3.676 -4.098 8.580 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.830 -4.715 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.695 -3.820 8.331 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.947 -1.715 9.181 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.724 -2.464 10.188 1.00 0.00 H new ATOM 766 N ILE A 49 5.386 -2.487 6.244 1.00 0.00 N ATOM 767 CA ILE A 49 5.362 -1.316 5.377 1.00 0.00 C ATOM 768 C ILE A 49 4.067 -1.251 4.575 1.00 0.00 C ATOM 769 O ILE A 49 3.487 -0.181 4.398 1.00 0.00 O ATOM 770 CB ILE A 49 6.556 -1.311 4.404 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.874 -1.338 5.180 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.494 -0.092 3.496 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.055 -1.790 4.350 1.00 0.00 C ATOM 0 H ILE A 49 6.185 -3.104 6.097 1.00 0.00 H new ATOM 0 HA ILE A 49 5.429 -0.443 6.026 1.00 0.00 H new ATOM 0 HB ILE A 49 6.504 -2.205 3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.076 -0.341 5.572 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.768 -2.002 6.038 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.344 -0.103 2.814 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.568 -0.113 2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.525 0.814 4.101 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.955 -1.785 4.965 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.875 -2.799 3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.188 -1.112 3.507 1.00 0.00 H new ATOM 785 N ASN A 50 3.617 -2.406 4.094 1.00 0.00 N ATOM 786 CA ASN A 50 2.389 -2.482 3.312 1.00 0.00 C ATOM 787 C ASN A 50 1.175 -2.136 4.169 1.00 0.00 C ATOM 788 O ASN A 50 0.258 -1.450 3.718 1.00 0.00 O ATOM 789 CB ASN A 50 2.224 -3.881 2.716 1.00 0.00 C ATOM 790 CG ASN A 50 1.717 -3.845 1.287 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.444 -3.470 0.368 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.462 -4.237 1.095 1.00 0.00 N ATOM 0 H ASN A 50 4.085 -3.302 4.232 1.00 0.00 H new ATOM 0 HA ASN A 50 2.459 -1.756 2.502 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.182 -4.401 2.746 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.530 -4.455 3.330 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.065 -4.235 0.155 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.104 -4.540 1.887 1.00 0.00 H new ATOM 799 N ARG A 51 1.178 -2.616 5.409 1.00 0.00 N ATOM 800 CA ARG A 51 0.077 -2.359 6.330 1.00 0.00 C ATOM 801 C ARG A 51 -0.057 -0.865 6.613 1.00 0.00 C ATOM 802 O ARG A 51 -1.134 -0.288 6.462 1.00 0.00 O ATOM 803 CB ARG A 51 0.292 -3.120 7.639 1.00 0.00 C ATOM 804 CG ARG A 51 -0.788 -2.861 8.678 1.00 0.00 C ATOM 805 CD ARG A 51 -0.448 -3.514 10.009 1.00 0.00 C ATOM 806 NE ARG A 51 -1.113 -2.852 11.128 1.00 0.00 N ATOM 807 CZ ARG A 51 -0.776 -3.041 12.399 1.00 0.00 C ATOM 808 NH1 ARG A 51 0.214 -3.867 12.710 1.00 0.00 N ATOM 809 NH2 ARG A 51 -1.428 -2.402 13.362 1.00 0.00 N ATOM 0 H ARG A 51 1.930 -3.184 5.798 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.844 -2.707 5.863 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.331 -4.188 7.426 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.260 -2.842 8.056 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.909 -1.787 8.819 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.742 -3.245 8.316 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.740 -4.564 9.983 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.631 -3.487 10.161 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.878 -2.209 10.922 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.719 -4.359 11.972 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.471 -4.010 13.687 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.189 -1.765 13.127 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.168 -2.548 14.338 1.00 0.00 H new ATOM 823 N LYS A 52 1.044 -0.245 7.025 1.00 0.00 N ATOM 824 CA LYS A 52 1.051 1.181 7.329 1.00 0.00 C ATOM 825 C LYS A 52 0.700 2.002 6.093 1.00 0.00 C ATOM 826 O LYS A 52 -0.055 2.972 6.175 1.00 0.00 O ATOM 827 CB LYS A 52 2.422 1.602 7.862 1.00 0.00 C ATOM 828 CG LYS A 52 3.564 1.302 6.908 1.00 0.00 C ATOM 829 CD LYS A 52 4.912 1.629 7.530 1.00 0.00 C ATOM 830 CE LYS A 52 5.025 3.108 7.870 1.00 0.00 C ATOM 831 NZ LYS A 52 6.432 3.588 7.797 1.00 0.00 N ATOM 0 H LYS A 52 1.943 -0.708 7.156 1.00 0.00 H new ATOM 0 HA LYS A 52 0.297 1.368 8.094 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.408 2.671 8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.607 1.093 8.808 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.538 0.249 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.435 1.879 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.051 1.035 8.433 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.709 1.351 6.840 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.408 3.687 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.634 3.281 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.466 4.600 8.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.017 3.053 8.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.797 3.447 6.834 1.00 0.00 H new ATOM 845 N ARG A 53 1.250 1.608 4.950 1.00 0.00 N ATOM 846 CA ARG A 53 0.994 2.308 3.697 1.00 0.00 C ATOM 847 C ARG A 53 -0.497 2.308 3.369 1.00 0.00 C ATOM 848 O ARG A 53 -1.100 3.364 3.175 1.00 0.00 O ATOM 849 CB ARG A 53 1.778 1.658 2.555 1.00 0.00 C ATOM 850 CG ARG A 53 3.144 2.282 2.322 1.00 0.00 C ATOM 851 CD ARG A 53 4.082 1.319 1.611 1.00 0.00 C ATOM 852 NE ARG A 53 3.951 1.400 0.159 1.00 0.00 N ATOM 853 CZ ARG A 53 4.363 0.447 -0.670 1.00 0.00 C ATOM 854 NH1 ARG A 53 4.929 -0.653 -0.192 1.00 0.00 N ATOM 855 NH2 ARG A 53 4.209 0.593 -1.980 1.00 0.00 N ATOM 0 H ARG A 53 1.876 0.807 4.865 1.00 0.00 H new ATOM 0 HA ARG A 53 1.323 3.341 3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.905 0.597 2.770 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.194 1.730 1.638 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.034 3.190 1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.579 2.576 3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 53 5.111 1.539 1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.872 0.301 1.938 1.00 0.00 H new ATOM 0 HE ARG A 53 3.520 2.234 -0.241 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.049 -0.769 0.814 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.244 -1.383 -0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 53 3.774 1.438 -2.351 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.526 -0.139 -2.615 1.00 0.00 H new ATOM 869 N LEU A 54 -1.084 1.118 3.308 1.00 0.00 N ATOM 870 CA LEU A 54 -2.504 0.980 3.004 1.00 0.00 C ATOM 871 C LEU A 54 -3.352 1.786 3.983 1.00 0.00 C ATOM 872 O LEU A 54 -4.214 2.564 3.577 1.00 0.00 O ATOM 873 CB LEU A 54 -2.914 -0.492 3.047 1.00 0.00 C ATOM 874 CG LEU A 54 -2.700 -1.287 1.758 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.833 -2.779 2.023 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.687 -0.844 0.688 1.00 0.00 C ATOM 0 H LEU A 54 -0.599 0.235 3.465 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.675 1.369 2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.358 -0.980 3.848 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.970 -0.547 3.313 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.691 -1.091 1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.678 -3.329 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -2.087 -3.086 2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.830 -2.993 2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.520 -1.420 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.705 -1.010 1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.544 0.216 0.478 1.00 0.00 H new ATOM 888 N GLU A 55 -3.098 1.594 5.274 1.00 0.00 N ATOM 889 CA GLU A 55 -3.838 2.304 6.311 1.00 0.00 C ATOM 890 C GLU A 55 -3.828 3.808 6.053 1.00 0.00 C ATOM 891 O GLU A 55 -4.877 4.452 6.028 1.00 0.00 O ATOM 892 CB GLU A 55 -3.241 2.008 7.688 1.00 0.00 C ATOM 893 CG GLU A 55 -3.879 0.818 8.385 1.00 0.00 C ATOM 894 CD GLU A 55 -3.249 0.524 9.733 1.00 0.00 C ATOM 895 OE1 GLU A 55 -2.722 1.466 10.360 1.00 0.00 O ATOM 896 OE2 GLU A 55 -3.284 -0.649 10.160 1.00 0.00 O ATOM 0 H GLU A 55 -2.386 0.954 5.626 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.871 1.955 6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.172 1.825 7.579 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.351 2.890 8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.944 1.009 8.520 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.791 -0.062 7.747 1.00 0.00 H new ATOM 903 N VAL A 56 -2.635 4.362 5.862 1.00 0.00 N ATOM 904 CA VAL A 56 -2.487 5.790 5.606 1.00 0.00 C ATOM 905 C VAL A 56 -3.105 6.174 4.266 1.00 0.00 C ATOM 906 O VAL A 56 -3.519 7.316 4.067 1.00 0.00 O ATOM 907 CB VAL A 56 -1.005 6.211 5.615 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.877 7.715 5.425 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.335 5.769 6.907 1.00 0.00 C ATOM 0 H VAL A 56 -1.757 3.844 5.880 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.010 6.312 6.407 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.499 5.720 4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.177 7.995 5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.320 8.000 4.471 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.396 8.229 6.234 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.711 6.074 6.897 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.840 6.231 7.755 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.396 4.684 6.996 1.00 0.00 H new ATOM 919 N ASP A 57 -3.163 5.213 3.350 1.00 0.00 N ATOM 920 CA ASP A 57 -3.732 5.451 2.029 1.00 0.00 C ATOM 921 C ASP A 57 -5.256 5.423 2.080 1.00 0.00 C ATOM 922 O ASP A 57 -5.927 6.003 1.227 1.00 0.00 O ATOM 923 CB ASP A 57 -3.224 4.404 1.036 1.00 0.00 C ATOM 924 CG ASP A 57 -2.126 4.941 0.139 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.272 5.703 0.639 1.00 0.00 O ATOM 926 OD2 ASP A 57 -2.121 4.601 -1.063 1.00 0.00 O ATOM 0 H ASP A 57 -2.823 4.263 3.498 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.416 6.440 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.851 3.539 1.584 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.055 4.058 0.421 1.00 0.00 H new ATOM 931 N TYR A 58 -5.796 4.744 3.086 1.00 0.00 N ATOM 932 CA TYR A 58 -7.242 4.637 3.247 1.00 0.00 C ATOM 933 C TYR A 58 -7.777 5.764 4.125 1.00 0.00 C ATOM 934 O TYR A 58 -8.857 6.298 3.880 1.00 0.00 O ATOM 935 CB TYR A 58 -7.609 3.283 3.856 1.00 0.00 C ATOM 936 CG TYR A 58 -7.741 2.176 2.835 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.785 2.169 1.919 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.821 1.135 2.786 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.910 1.159 0.984 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.936 0.122 1.855 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.983 0.138 0.956 1.00 0.00 C ATOM 942 OH TYR A 58 -8.102 -0.870 0.027 1.00 0.00 O ATOM 0 H TYR A 58 -5.255 4.260 3.802 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.699 4.721 2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.849 3.004 4.586 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.550 3.381 4.397 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.512 2.967 1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.001 1.118 3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.729 1.169 0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.211 -0.678 1.830 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.368 -1.509 0.142 1.00 0.00 H new ATOM 952 N GLY A 59 -7.010 6.121 5.151 1.00 0.00 N ATOM 953 CA GLY A 59 -7.422 7.183 6.051 1.00 0.00 C ATOM 954 C GLY A 59 -7.430 6.743 7.501 1.00 0.00 C ATOM 955 O GLY A 59 -8.188 7.273 8.315 1.00 0.00 O ATOM 0 H GLY A 59 -6.111 5.694 5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.750 8.033 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.419 7.525 5.773 1.00 0.00 H new ATOM 959 N LEU A 60 -6.586 5.770 7.828 1.00 0.00 N ATOM 960 CA LEU A 60 -6.499 5.257 9.191 1.00 0.00 C ATOM 961 C LEU A 60 -5.256 5.790 9.895 1.00 0.00 C ATOM 962 O LEU A 60 -4.801 5.221 10.887 1.00 0.00 O ATOM 963 CB LEU A 60 -6.478 3.728 9.181 1.00 0.00 C ATOM 964 CG LEU A 60 -7.689 3.044 8.546 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.976 3.733 8.971 1.00 0.00 C ATOM 966 CD2 LEU A 60 -7.563 3.036 7.029 1.00 0.00 C ATOM 0 H LEU A 60 -5.952 5.320 7.167 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.378 5.598 9.738 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.583 3.400 8.653 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.387 3.379 10.210 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.722 2.012 8.894 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.827 3.232 8.509 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.073 3.686 10.056 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.953 4.775 8.653 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.434 2.545 6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.504 4.061 6.663 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.661 2.496 6.742 1.00 0.00 H new ATOM 978 N SER A 61 -4.712 6.886 9.376 1.00 0.00 N ATOM 979 CA SER A 61 -3.520 7.495 9.954 1.00 0.00 C ATOM 980 C SER A 61 -3.117 8.745 9.178 1.00 0.00 C ATOM 981 O SER A 61 -3.492 8.915 8.019 1.00 0.00 O ATOM 982 CB SER A 61 -2.363 6.493 9.965 1.00 0.00 C ATOM 983 OG SER A 61 -1.118 7.151 9.812 1.00 0.00 O ATOM 0 H SER A 61 -5.078 7.370 8.556 1.00 0.00 H new ATOM 0 HA SER A 61 -3.751 7.784 10.979 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.370 5.935 10.901 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.497 5.769 9.161 1.00 0.00 H new ATOM 0 HG SER A 61 -0.390 6.517 9.983 1.00 0.00 H new