USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=6 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 150:sc= -0.13 USER MOD Single : A 31 THR OG1 : rot 85:sc= 1.22 USER MOD Single : A 35 GLN : amide:sc= -3.81! C(o=-3.8!,f=-4.8!) USER MOD Single : A 37 MET CE :methyl 136:sc= -6.16 (180deg=-11.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.7) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.132 K(o=-0.13,f=-2.4!) USER MOD Single : A 52 LYS NZ :NH3+ 164:sc=-0.00456 (180deg=-0.137) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.518 -4.105 5.774 1.00 0.00 N ATOM 251 CA ARG A 19 -11.542 -5.333 4.988 1.00 0.00 C ATOM 252 C ARG A 19 -10.498 -5.288 3.877 1.00 0.00 C ATOM 253 O ARG A 19 -9.810 -6.276 3.618 1.00 0.00 O ATOM 254 CB ARG A 19 -12.932 -5.550 4.387 1.00 0.00 C ATOM 255 CG ARG A 19 -13.937 -6.130 5.370 1.00 0.00 C ATOM 256 CD ARG A 19 -13.950 -7.650 5.322 1.00 0.00 C ATOM 257 NE ARG A 19 -14.848 -8.157 4.288 1.00 0.00 N ATOM 258 CZ ARG A 19 -14.831 -9.411 3.850 1.00 0.00 C ATOM 259 NH1 ARG A 19 -13.967 -10.281 4.354 1.00 0.00 N ATOM 260 NH2 ARG A 19 -15.680 -9.797 2.906 1.00 0.00 N ATOM 0 HA ARG A 19 -11.305 -6.165 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.310 -4.598 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.848 -6.218 3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.693 -5.799 6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.932 -5.749 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.940 -8.015 5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -14.257 -8.041 6.292 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.525 -7.513 3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.313 -9.988 5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.956 -11.243 4.016 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.346 -9.131 2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.666 -10.760 2.570 1.00 0.00 H new ATOM 274 N ARG A 20 -10.385 -4.136 3.224 1.00 0.00 N ATOM 275 CA ARG A 20 -9.425 -3.963 2.140 1.00 0.00 C ATOM 276 C ARG A 20 -8.001 -4.209 2.630 1.00 0.00 C ATOM 277 O ARG A 20 -7.139 -4.647 1.867 1.00 0.00 O ATOM 278 CB ARG A 20 -9.537 -2.556 1.550 1.00 0.00 C ATOM 279 CG ARG A 20 -10.864 -2.290 0.858 1.00 0.00 C ATOM 280 CD ARG A 20 -10.852 -0.958 0.124 1.00 0.00 C ATOM 281 NE ARG A 20 -11.941 -0.857 -0.844 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.937 -1.472 -2.021 1.00 0.00 C ATOM 283 NH1 ARG A 20 -10.908 -2.230 -2.374 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.966 -1.331 -2.848 1.00 0.00 N ATOM 0 H ARG A 20 -10.946 -3.309 3.427 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.655 -4.694 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.399 -1.825 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.728 -2.405 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.075 -3.094 0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.667 -2.293 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.932 -0.145 0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.898 -0.835 -0.389 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.749 -0.283 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.116 -2.342 -1.741 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.908 -2.701 -3.279 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.760 -0.750 -2.579 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.962 -1.804 -3.752 1.00 0.00 H new ATOM 298 N ILE A 21 -7.762 -3.924 3.905 1.00 0.00 N ATOM 299 CA ILE A 21 -6.444 -4.114 4.496 1.00 0.00 C ATOM 300 C ILE A 21 -6.209 -5.577 4.858 1.00 0.00 C ATOM 301 O ILE A 21 -5.127 -6.117 4.631 1.00 0.00 O ATOM 302 CB ILE A 21 -6.262 -3.250 5.758 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.517 -1.777 5.434 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.865 -3.438 6.332 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.524 -0.883 6.655 1.00 0.00 C ATOM 0 H ILE A 21 -8.465 -3.560 4.549 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.716 -3.806 3.746 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.987 -3.569 6.507 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.751 -1.427 4.742 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.475 -1.686 4.922 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.752 -2.821 7.223 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.718 -4.486 6.595 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.124 -3.142 5.590 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.710 0.147 6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.309 -1.207 7.339 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.558 -0.944 7.156 1.00 0.00 H new ATOM 317 N GLU A 22 -7.233 -6.214 5.419 1.00 0.00 N ATOM 318 CA GLU A 22 -7.138 -7.615 5.810 1.00 0.00 C ATOM 319 C GLU A 22 -6.772 -8.490 4.615 1.00 0.00 C ATOM 320 O GLU A 22 -5.694 -9.084 4.573 1.00 0.00 O ATOM 321 CB GLU A 22 -8.461 -8.089 6.417 1.00 0.00 C ATOM 322 CG GLU A 22 -8.657 -7.658 7.861 1.00 0.00 C ATOM 323 CD GLU A 22 -7.995 -8.601 8.846 1.00 0.00 C ATOM 324 OE1 GLU A 22 -6.946 -9.182 8.499 1.00 0.00 O ATOM 325 OE2 GLU A 22 -8.528 -8.758 9.965 1.00 0.00 O ATOM 0 H GLU A 22 -8.137 -5.782 5.612 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.350 -7.704 6.558 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.285 -7.704 5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.507 -9.177 6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.251 -6.655 7.995 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.724 -7.602 8.078 1.00 0.00 H new ATOM 332 N VAL A 23 -7.677 -8.566 3.645 1.00 0.00 N ATOM 333 CA VAL A 23 -7.450 -9.368 2.449 1.00 0.00 C ATOM 334 C VAL A 23 -6.110 -9.029 1.806 1.00 0.00 C ATOM 335 O VAL A 23 -5.389 -9.914 1.347 1.00 0.00 O ATOM 336 CB VAL A 23 -8.571 -9.160 1.413 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.314 -10.001 0.171 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.926 -9.493 2.020 1.00 0.00 C ATOM 0 H VAL A 23 -8.575 -8.082 3.664 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.445 -10.412 2.764 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.578 -8.111 1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.116 -9.841 -0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.363 -9.710 -0.275 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.279 -11.055 0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.706 -9.340 1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.933 -10.533 2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.111 -8.844 2.876 1.00 0.00 H new ATOM 348 N ALA A 24 -5.783 -7.741 1.777 1.00 0.00 N ATOM 349 CA ALA A 24 -4.528 -7.284 1.193 1.00 0.00 C ATOM 350 C ALA A 24 -3.332 -7.866 1.939 1.00 0.00 C ATOM 351 O ALA A 24 -2.438 -8.458 1.333 1.00 0.00 O ATOM 352 CB ALA A 24 -4.467 -5.764 1.196 1.00 0.00 C ATOM 0 H ALA A 24 -6.370 -6.996 2.151 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.486 -7.635 0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.524 -5.437 0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.297 -5.365 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.536 -5.399 2.221 1.00 0.00 H new ATOM 358 N LEU A 25 -3.320 -7.692 3.256 1.00 0.00 N ATOM 359 CA LEU A 25 -2.233 -8.200 4.085 1.00 0.00 C ATOM 360 C LEU A 25 -2.034 -9.696 3.866 1.00 0.00 C ATOM 361 O LEU A 25 -0.930 -10.147 3.559 1.00 0.00 O ATOM 362 CB LEU A 25 -2.519 -7.922 5.562 1.00 0.00 C ATOM 363 CG LEU A 25 -2.084 -6.552 6.084 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.480 -6.387 7.543 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.584 -6.367 5.912 1.00 0.00 C ATOM 0 H LEU A 25 -4.051 -7.203 3.773 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.317 -7.685 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.591 -8.029 5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.025 -8.689 6.158 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.593 -5.784 5.502 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.162 -5.406 7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.562 -6.474 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.999 -7.162 8.140 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.293 -5.387 6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.056 -7.141 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.327 -6.440 4.855 1.00 0.00 H new ATOM 377 N ILE A 26 -3.109 -10.460 4.025 1.00 0.00 N ATOM 378 CA ILE A 26 -3.053 -11.905 3.841 1.00 0.00 C ATOM 379 C ILE A 26 -2.460 -12.264 2.483 1.00 0.00 C ATOM 380 O ILE A 26 -1.447 -12.958 2.401 1.00 0.00 O ATOM 381 CB ILE A 26 -4.449 -12.543 3.964 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.055 -12.236 5.335 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.367 -14.045 3.739 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.512 -11.835 5.276 1.00 0.00 C ATOM 0 H ILE A 26 -4.029 -10.103 4.281 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.412 -12.299 4.630 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.096 -12.116 3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.954 -13.114 5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.485 -11.434 5.804 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.362 -14.481 3.829 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.973 -14.243 2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.707 -14.489 4.484 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.875 -11.632 6.284 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.618 -10.939 4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.095 -12.645 4.837 1.00 0.00 H new ATOM 396 N GLU A 27 -3.098 -11.785 1.419 1.00 0.00 N ATOM 397 CA GLU A 27 -2.632 -12.055 0.064 1.00 0.00 C ATOM 398 C GLU A 27 -1.156 -11.700 -0.085 1.00 0.00 C ATOM 399 O GLU A 27 -0.374 -12.469 -0.644 1.00 0.00 O ATOM 400 CB GLU A 27 -3.463 -11.266 -0.951 1.00 0.00 C ATOM 401 CG GLU A 27 -4.867 -11.813 -1.144 1.00 0.00 C ATOM 402 CD GLU A 27 -4.875 -13.187 -1.785 1.00 0.00 C ATOM 403 OE1 GLU A 27 -3.874 -13.543 -2.441 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.884 -13.908 -1.630 1.00 0.00 O ATOM 0 H GLU A 27 -3.938 -11.209 1.469 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.752 -13.121 -0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.528 -10.228 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.946 -11.268 -1.911 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.369 -11.864 -0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.439 -11.123 -1.764 1.00 0.00 H new ATOM 411 N TYR A 28 -0.782 -10.529 0.419 1.00 0.00 N ATOM 412 CA TYR A 28 0.600 -10.069 0.340 1.00 0.00 C ATOM 413 C TYR A 28 1.541 -11.051 1.031 1.00 0.00 C ATOM 414 O TYR A 28 2.524 -11.504 0.443 1.00 0.00 O ATOM 415 CB TYR A 28 0.736 -8.684 0.974 1.00 0.00 C ATOM 416 CG TYR A 28 2.040 -7.993 0.647 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.513 -7.942 -0.659 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.800 -7.393 1.643 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.705 -7.313 -0.962 1.00 0.00 C ATOM 420 CE2 TYR A 28 3.993 -6.761 1.348 1.00 0.00 C ATOM 421 CZ TYR A 28 4.441 -6.723 0.044 1.00 0.00 C ATOM 422 OH TYR A 28 5.629 -6.095 -0.253 1.00 0.00 O ATOM 0 H TYR A 28 -1.416 -9.881 0.886 1.00 0.00 H new ATOM 0 HA TYR A 28 0.876 -10.008 -0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.091 -8.058 0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.646 -8.779 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.939 -8.402 -1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.453 -7.421 2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.059 -7.283 -1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.572 -6.299 2.134 1.00 0.00 H new ATOM 0 HH TYR A 28 5.781 -5.364 0.382 1.00 0.00 H new ATOM 432 N ARG A 29 1.232 -11.377 2.282 1.00 0.00 N ATOM 433 CA ARG A 29 2.050 -12.304 3.054 1.00 0.00 C ATOM 434 C ARG A 29 2.288 -13.596 2.277 1.00 0.00 C ATOM 435 O ARG A 29 3.422 -14.055 2.151 1.00 0.00 O ATOM 436 CB ARG A 29 1.377 -12.618 4.391 1.00 0.00 C ATOM 437 CG ARG A 29 2.278 -12.389 5.594 1.00 0.00 C ATOM 438 CD ARG A 29 1.554 -12.691 6.897 1.00 0.00 C ATOM 439 NE ARG A 29 2.231 -13.727 7.673 1.00 0.00 N ATOM 440 CZ ARG A 29 2.067 -15.028 7.462 1.00 0.00 C ATOM 441 NH1 ARG A 29 1.253 -15.451 6.505 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.719 -15.910 8.210 1.00 0.00 N ATOM 0 H ARG A 29 0.421 -11.013 2.782 1.00 0.00 H new ATOM 0 HA ARG A 29 3.014 -11.830 3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.485 -12.000 4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.047 -13.657 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.163 -13.021 5.513 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.624 -11.355 5.600 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.484 -11.780 7.492 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.534 -13.009 6.680 1.00 0.00 H new ATOM 0 HE ARG A 29 2.864 -13.435 8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.750 -14.777 5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.129 -16.451 6.346 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.346 -15.589 8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.593 -16.909 8.047 1.00 0.00 H new ATOM 456 N GLU A 30 1.210 -14.176 1.758 1.00 0.00 N ATOM 457 CA GLU A 30 1.302 -15.415 0.995 1.00 0.00 C ATOM 458 C GLU A 30 2.229 -15.246 -0.205 1.00 0.00 C ATOM 459 O GLU A 30 3.100 -16.081 -0.454 1.00 0.00 O ATOM 460 CB GLU A 30 -0.086 -15.854 0.524 1.00 0.00 C ATOM 461 CG GLU A 30 -0.845 -16.677 1.551 1.00 0.00 C ATOM 462 CD GLU A 30 -0.145 -17.978 1.890 1.00 0.00 C ATOM 463 OE1 GLU A 30 0.015 -18.819 0.981 1.00 0.00 O ATOM 464 OE2 GLU A 30 0.242 -18.156 3.064 1.00 0.00 O ATOM 0 H GLU A 30 0.263 -13.808 1.852 1.00 0.00 H new ATOM 0 HA GLU A 30 1.716 -16.184 1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.672 -14.970 0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.018 -16.437 -0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.971 -16.089 2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.843 -16.894 1.171 1.00 0.00 H new ATOM 471 N THR A 31 2.035 -14.161 -0.948 1.00 0.00 N ATOM 472 CA THR A 31 2.851 -13.883 -2.123 1.00 0.00 C ATOM 473 C THR A 31 4.331 -13.822 -1.763 1.00 0.00 C ATOM 474 O THR A 31 5.182 -14.317 -2.504 1.00 0.00 O ATOM 475 CB THR A 31 2.442 -12.556 -2.790 1.00 0.00 C ATOM 476 OG1 THR A 31 1.015 -12.460 -2.854 1.00 0.00 O ATOM 477 CG2 THR A 31 3.025 -12.452 -4.191 1.00 0.00 C ATOM 0 H THR A 31 1.319 -13.460 -0.756 1.00 0.00 H new ATOM 0 HA THR A 31 2.684 -14.701 -2.824 1.00 0.00 H new ATOM 0 HB THR A 31 2.835 -11.736 -2.188 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.673 -12.100 -2.009 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.723 -11.507 -4.642 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.113 -12.496 -4.137 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.658 -13.278 -4.800 1.00 0.00 H new ATOM 485 N LEU A 32 4.633 -13.213 -0.621 1.00 0.00 N ATOM 486 CA LEU A 32 6.012 -13.088 -0.162 1.00 0.00 C ATOM 487 C LEU A 32 6.595 -14.453 0.186 1.00 0.00 C ATOM 488 O LEU A 32 7.729 -14.765 -0.178 1.00 0.00 O ATOM 489 CB LEU A 32 6.083 -12.165 1.056 1.00 0.00 C ATOM 490 CG LEU A 32 5.701 -10.704 0.813 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.935 -9.876 2.068 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.487 -10.134 -0.358 1.00 0.00 C ATOM 0 H LEU A 32 3.941 -12.798 0.004 1.00 0.00 H new ATOM 0 HA LEU A 32 6.601 -12.657 -0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.429 -12.567 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.099 -12.194 1.450 1.00 0.00 H new ATOM 0 HG LEU A 32 4.640 -10.662 0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.658 -8.839 1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.327 -10.270 2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.988 -9.925 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.202 -9.094 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.554 -10.189 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.269 -10.710 -1.257 1.00 0.00 H new ATOM 504 N GLU A 33 5.813 -15.264 0.892 1.00 0.00 N ATOM 505 CA GLU A 33 6.253 -16.596 1.287 1.00 0.00 C ATOM 506 C GLU A 33 6.577 -17.448 0.063 1.00 0.00 C ATOM 507 O GLU A 33 7.578 -18.164 0.041 1.00 0.00 O ATOM 508 CB GLU A 33 5.176 -17.284 2.129 1.00 0.00 C ATOM 509 CG GLU A 33 5.204 -16.886 3.596 1.00 0.00 C ATOM 510 CD GLU A 33 3.838 -16.969 4.249 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.984 -17.729 3.746 1.00 0.00 O ATOM 512 OE2 GLU A 33 3.623 -16.273 5.263 1.00 0.00 O ATOM 0 H GLU A 33 4.872 -15.021 1.202 1.00 0.00 H new ATOM 0 HA GLU A 33 7.159 -16.489 1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.196 -17.046 1.715 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.301 -18.364 2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.898 -17.534 4.131 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.584 -15.868 3.685 1.00 0.00 H new ATOM 519 N GLU A 34 5.723 -17.364 -0.952 1.00 0.00 N ATOM 520 CA GLU A 34 5.919 -18.128 -2.179 1.00 0.00 C ATOM 521 C GLU A 34 6.981 -17.478 -3.061 1.00 0.00 C ATOM 522 O GLU A 34 7.619 -18.145 -3.874 1.00 0.00 O ATOM 523 CB GLU A 34 4.602 -18.244 -2.949 1.00 0.00 C ATOM 524 CG GLU A 34 3.556 -19.091 -2.243 1.00 0.00 C ATOM 525 CD GLU A 34 2.230 -19.113 -2.978 1.00 0.00 C ATOM 526 OE1 GLU A 34 2.229 -18.881 -4.205 1.00 0.00 O ATOM 527 OE2 GLU A 34 1.194 -19.362 -2.327 1.00 0.00 O ATOM 0 H GLU A 34 4.890 -16.776 -0.949 1.00 0.00 H new ATOM 0 HA GLU A 34 6.261 -19.126 -1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.198 -17.245 -3.113 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.802 -18.673 -3.931 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.928 -20.111 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.402 -18.706 -1.235 1.00 0.00 H new ATOM 534 N GLN A 35 7.163 -16.172 -2.893 1.00 0.00 N ATOM 535 CA GLN A 35 8.147 -15.432 -3.675 1.00 0.00 C ATOM 536 C GLN A 35 9.559 -15.927 -3.382 1.00 0.00 C ATOM 537 O GLN A 35 10.493 -15.651 -4.134 1.00 0.00 O ATOM 538 CB GLN A 35 8.046 -13.935 -3.374 1.00 0.00 C ATOM 539 CG GLN A 35 7.193 -13.171 -4.374 1.00 0.00 C ATOM 540 CD GLN A 35 6.849 -11.773 -3.898 1.00 0.00 C ATOM 541 OE1 GLN A 35 7.489 -11.237 -2.993 1.00 0.00 O ATOM 542 NE2 GLN A 35 5.832 -11.174 -4.507 1.00 0.00 N ATOM 0 H GLN A 35 6.643 -15.605 -2.223 1.00 0.00 H new ATOM 0 HA GLN A 35 7.935 -15.599 -4.731 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.629 -13.801 -2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.048 -13.507 -3.361 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.723 -13.107 -5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.273 -13.725 -4.559 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.329 -11.655 -5.253 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.554 -10.233 -4.229 1.00 0.00 H new ATOM 551 N GLY A 36 9.708 -16.661 -2.283 1.00 0.00 N ATOM 552 CA GLY A 36 11.010 -17.182 -1.910 1.00 0.00 C ATOM 553 C GLY A 36 11.500 -16.626 -0.588 1.00 0.00 C ATOM 554 O GLY A 36 12.673 -16.769 -0.244 1.00 0.00 O ATOM 0 H GLY A 36 8.950 -16.904 -1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.958 -18.269 -1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.731 -16.942 -2.691 1.00 0.00 H new ATOM 558 N MET A 37 10.601 -15.989 0.154 1.00 0.00 N ATOM 559 CA MET A 37 10.949 -15.409 1.446 1.00 0.00 C ATOM 560 C MET A 37 10.551 -16.341 2.586 1.00 0.00 C ATOM 561 O MET A 37 9.373 -16.656 2.761 1.00 0.00 O ATOM 562 CB MET A 37 10.267 -14.051 1.620 1.00 0.00 C ATOM 563 CG MET A 37 10.749 -12.998 0.634 1.00 0.00 C ATOM 564 SD MET A 37 9.693 -11.537 0.606 1.00 0.00 S ATOM 565 CE MET A 37 9.523 -11.209 2.359 1.00 0.00 C ATOM 0 H MET A 37 9.626 -15.861 -0.117 1.00 0.00 H new ATOM 0 HA MET A 37 12.030 -15.271 1.474 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.190 -14.177 1.507 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.441 -13.693 2.635 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.766 -12.702 0.893 1.00 0.00 H new ATOM 0 HG3 MET A 37 10.788 -13.432 -0.365 1.00 0.00 H new ATOM 0 HE1 MET A 37 9.639 -10.141 2.542 1.00 0.00 H new ATOM 0 HE2 MET A 37 8.537 -11.529 2.695 1.00 0.00 H new ATOM 0 HE3 MET A 37 10.289 -11.757 2.908 1.00 0.00 H new ATOM 575 N LYS A 38 11.538 -16.779 3.359 1.00 0.00 N ATOM 576 CA LYS A 38 11.291 -17.674 4.483 1.00 0.00 C ATOM 577 C LYS A 38 11.710 -17.024 5.798 1.00 0.00 C ATOM 578 O LYS A 38 11.411 -17.535 6.876 1.00 0.00 O ATOM 579 CB LYS A 38 12.047 -18.990 4.289 1.00 0.00 C ATOM 580 CG LYS A 38 11.661 -19.732 3.021 1.00 0.00 C ATOM 581 CD LYS A 38 10.793 -20.942 3.325 1.00 0.00 C ATOM 582 CE LYS A 38 9.316 -20.627 3.147 1.00 0.00 C ATOM 583 NZ LYS A 38 8.859 -20.880 1.752 1.00 0.00 N ATOM 0 H LYS A 38 12.518 -16.528 3.228 1.00 0.00 H new ATOM 0 HA LYS A 38 10.221 -17.879 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.117 -18.785 4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.863 -19.635 5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.126 -19.058 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.562 -20.052 2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.072 -21.766 2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.975 -21.274 4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.730 -21.234 3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.133 -19.584 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.847 -20.653 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.401 -20.283 1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.009 -21.881 1.514 1.00 0.00 H new ATOM 597 N ASN A 39 12.402 -15.894 5.701 1.00 0.00 N ATOM 598 CA ASN A 39 12.861 -15.174 6.883 1.00 0.00 C ATOM 599 C ASN A 39 11.758 -14.277 7.436 1.00 0.00 C ATOM 600 O ASN A 39 10.944 -13.723 6.696 1.00 0.00 O ATOM 601 CB ASN A 39 14.096 -14.335 6.548 1.00 0.00 C ATOM 602 CG ASN A 39 15.262 -14.628 7.473 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.579 -15.787 7.743 1.00 0.00 O ATOM 604 ND2 ASN A 39 15.906 -13.576 7.963 1.00 0.00 N ATOM 0 H ASN A 39 12.657 -15.457 4.816 1.00 0.00 H new ATOM 0 HA ASN A 39 13.124 -15.908 7.645 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.395 -14.529 5.518 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.842 -13.277 6.612 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.699 -13.710 8.591 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.608 -12.633 7.712 1.00 0.00 H new ATOM 611 N PRO A 40 11.728 -14.128 8.769 1.00 0.00 N ATOM 612 CA PRO A 40 10.731 -13.298 9.450 1.00 0.00 C ATOM 613 C PRO A 40 10.939 -11.810 9.191 1.00 0.00 C ATOM 614 O PRO A 40 10.000 -11.093 8.849 1.00 0.00 O ATOM 615 CB PRO A 40 10.954 -13.619 10.930 1.00 0.00 C ATOM 616 CG PRO A 40 12.374 -14.061 11.012 1.00 0.00 C ATOM 617 CD PRO A 40 12.666 -14.758 9.712 1.00 0.00 C ATOM 0 HA PRO A 40 9.720 -13.508 9.101 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.775 -12.745 11.556 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.276 -14.401 11.272 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.040 -13.210 11.157 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.526 -14.732 11.857 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.702 -14.616 9.404 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.500 -15.833 9.786 1.00 0.00 H new ATOM 625 N GLU A 41 12.177 -11.353 9.355 1.00 0.00 N ATOM 626 CA GLU A 41 12.507 -9.949 9.138 1.00 0.00 C ATOM 627 C GLU A 41 12.048 -9.489 7.758 1.00 0.00 C ATOM 628 O GLU A 41 11.442 -8.428 7.616 1.00 0.00 O ATOM 629 CB GLU A 41 14.014 -9.728 9.287 1.00 0.00 C ATOM 630 CG GLU A 41 14.579 -10.249 10.597 1.00 0.00 C ATOM 631 CD GLU A 41 15.850 -9.532 11.010 1.00 0.00 C ATOM 632 OE1 GLU A 41 15.841 -8.284 11.053 1.00 0.00 O ATOM 633 OE2 GLU A 41 16.854 -10.220 11.291 1.00 0.00 O ATOM 0 H GLU A 41 12.967 -11.934 9.637 1.00 0.00 H new ATOM 0 HA GLU A 41 11.984 -9.359 9.891 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.528 -10.217 8.459 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.226 -8.662 9.208 1.00 0.00 H new ATOM 0 HG2 GLU A 41 13.831 -10.136 11.382 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.782 -11.316 10.502 1.00 0.00 H new ATOM 640 N GLU A 42 12.343 -10.297 6.743 1.00 0.00 N ATOM 641 CA GLU A 42 11.962 -9.972 5.374 1.00 0.00 C ATOM 642 C GLU A 42 10.452 -9.779 5.260 1.00 0.00 C ATOM 643 O GLU A 42 9.975 -8.675 4.993 1.00 0.00 O ATOM 644 CB GLU A 42 12.419 -11.075 4.418 1.00 0.00 C ATOM 645 CG GLU A 42 12.647 -10.593 2.995 1.00 0.00 C ATOM 646 CD GLU A 42 14.013 -9.964 2.804 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.789 -9.925 3.782 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.306 -9.511 1.678 1.00 0.00 O ATOM 0 H GLU A 42 12.844 -11.180 6.844 1.00 0.00 H new ATOM 0 HA GLU A 42 12.452 -9.038 5.100 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.343 -11.512 4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.671 -11.868 4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.539 -11.433 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.877 -9.867 2.734 1.00 0.00 H new ATOM 655 N ILE A 43 9.707 -10.859 5.465 1.00 0.00 N ATOM 656 CA ILE A 43 8.252 -10.809 5.386 1.00 0.00 C ATOM 657 C ILE A 43 7.692 -9.698 6.267 1.00 0.00 C ATOM 658 O ILE A 43 6.971 -8.820 5.792 1.00 0.00 O ATOM 659 CB ILE A 43 7.619 -12.149 5.806 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.199 -13.295 4.973 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.106 -12.091 5.656 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.575 -14.639 5.278 1.00 0.00 C ATOM 0 H ILE A 43 10.086 -11.779 5.687 1.00 0.00 H new ATOM 0 HA ILE A 43 7.999 -10.607 4.345 1.00 0.00 H new ATOM 0 HB ILE A 43 7.853 -12.332 6.855 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.061 -13.071 3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.273 -13.354 5.149 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.674 -13.045 5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.708 -11.297 6.288 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.851 -11.889 4.616 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.034 -15.404 4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.736 -14.885 6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.505 -14.598 5.075 1.00 0.00 H new ATOM 674 N GLU A 44 8.029 -9.741 7.552 1.00 0.00 N ATOM 675 CA GLU A 44 7.560 -8.736 8.498 1.00 0.00 C ATOM 676 C GLU A 44 7.838 -7.328 7.979 1.00 0.00 C ATOM 677 O GLU A 44 6.990 -6.440 8.077 1.00 0.00 O ATOM 678 CB GLU A 44 8.233 -8.931 9.859 1.00 0.00 C ATOM 679 CG GLU A 44 7.693 -10.118 10.640 1.00 0.00 C ATOM 680 CD GLU A 44 7.985 -10.021 12.124 1.00 0.00 C ATOM 681 OE1 GLU A 44 7.905 -8.902 12.674 1.00 0.00 O ATOM 682 OE2 GLU A 44 8.294 -11.064 12.737 1.00 0.00 O ATOM 0 H GLU A 44 8.625 -10.461 7.961 1.00 0.00 H new ATOM 0 HA GLU A 44 6.483 -8.857 8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.305 -9.062 9.710 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.102 -8.026 10.453 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.616 -10.188 10.489 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.130 -11.036 10.247 1.00 0.00 H new ATOM 689 N ARG A 45 9.031 -7.131 7.428 1.00 0.00 N ATOM 690 CA ARG A 45 9.422 -5.832 6.895 1.00 0.00 C ATOM 691 C ARG A 45 8.463 -5.384 5.796 1.00 0.00 C ATOM 692 O ARG A 45 7.808 -4.348 5.913 1.00 0.00 O ATOM 693 CB ARG A 45 10.850 -5.890 6.348 1.00 0.00 C ATOM 694 CG ARG A 45 11.320 -4.581 5.733 1.00 0.00 C ATOM 695 CD ARG A 45 12.819 -4.392 5.905 1.00 0.00 C ATOM 696 NE ARG A 45 13.338 -3.330 5.047 1.00 0.00 N ATOM 697 CZ ARG A 45 14.543 -2.791 5.193 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.349 -3.213 6.157 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.944 -1.829 4.372 1.00 0.00 N ATOM 0 H ARG A 45 9.744 -7.855 7.339 1.00 0.00 H new ATOM 0 HA ARG A 45 9.380 -5.107 7.708 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.528 -6.167 7.155 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.911 -6.677 5.597 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.069 -4.565 4.672 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.791 -3.749 6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.038 -4.156 6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.331 -5.326 5.675 1.00 0.00 H new ATOM 0 HE ARG A 45 12.743 -2.983 4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.044 -3.953 6.789 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.274 -2.797 6.267 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.327 -1.503 3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.870 -1.415 4.485 1.00 0.00 H new ATOM 713 N LYS A 46 8.385 -6.171 4.729 1.00 0.00 N ATOM 714 CA LYS A 46 7.505 -5.858 3.609 1.00 0.00 C ATOM 715 C LYS A 46 6.064 -5.690 4.079 1.00 0.00 C ATOM 716 O LYS A 46 5.442 -4.653 3.848 1.00 0.00 O ATOM 717 CB LYS A 46 7.582 -6.960 2.550 1.00 0.00 C ATOM 718 CG LYS A 46 8.950 -7.086 1.901 1.00 0.00 C ATOM 719 CD LYS A 46 8.841 -7.533 0.453 1.00 0.00 C ATOM 720 CE LYS A 46 10.055 -7.104 -0.356 1.00 0.00 C ATOM 721 NZ LYS A 46 9.742 -6.988 -1.807 1.00 0.00 N ATOM 0 H LYS A 46 8.921 -7.031 4.616 1.00 0.00 H new ATOM 0 HA LYS A 46 7.837 -4.917 3.171 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.318 -7.913 3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.839 -6.762 1.777 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.466 -6.127 1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.554 -7.801 2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.740 -8.618 0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.939 -7.112 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.418 -6.146 0.015 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.859 -7.826 -0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.595 -6.694 -2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.419 -7.909 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.992 -6.280 -1.945 1.00 0.00 H new ATOM 735 N VAL A 47 5.539 -6.715 4.742 1.00 0.00 N ATOM 736 CA VAL A 47 4.172 -6.680 5.247 1.00 0.00 C ATOM 737 C VAL A 47 3.922 -5.419 6.068 1.00 0.00 C ATOM 738 O VAL A 47 2.923 -4.728 5.873 1.00 0.00 O ATOM 739 CB VAL A 47 3.862 -7.914 6.115 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.445 -7.839 6.663 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.066 -9.192 5.315 1.00 0.00 C ATOM 0 H VAL A 47 6.040 -7.581 4.942 1.00 0.00 H new ATOM 0 HA VAL A 47 3.514 -6.682 4.378 1.00 0.00 H new ATOM 0 HB VAL A 47 4.552 -7.926 6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.244 -8.719 7.274 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.338 -6.942 7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.736 -7.802 5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.843 -10.054 5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.401 -9.191 4.451 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.101 -9.248 4.976 1.00 0.00 H new ATOM 751 N GLU A 48 4.837 -5.127 6.987 1.00 0.00 N ATOM 752 CA GLU A 48 4.716 -3.950 7.838 1.00 0.00 C ATOM 753 C GLU A 48 4.576 -2.683 6.998 1.00 0.00 C ATOM 754 O GLU A 48 3.681 -1.869 7.228 1.00 0.00 O ATOM 755 CB GLU A 48 5.931 -3.831 8.760 1.00 0.00 C ATOM 756 CG GLU A 48 5.839 -2.676 9.743 1.00 0.00 C ATOM 757 CD GLU A 48 7.179 -2.331 10.364 1.00 0.00 C ATOM 758 OE1 GLU A 48 7.968 -1.614 9.714 1.00 0.00 O ATOM 759 OE2 GLU A 48 7.438 -2.778 11.501 1.00 0.00 O ATOM 0 H GLU A 48 5.670 -5.690 7.161 1.00 0.00 H new ATOM 0 HA GLU A 48 3.818 -4.064 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.047 -4.761 9.316 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.827 -3.709 8.152 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.443 -1.799 9.231 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.132 -2.931 10.532 1.00 0.00 H new ATOM 766 N ILE A 49 5.467 -2.525 6.025 1.00 0.00 N ATOM 767 CA ILE A 49 5.442 -1.359 5.150 1.00 0.00 C ATOM 768 C ILE A 49 4.105 -1.241 4.428 1.00 0.00 C ATOM 769 O ILE A 49 3.559 -0.148 4.287 1.00 0.00 O ATOM 770 CB ILE A 49 6.574 -1.415 4.107 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.936 -1.475 4.801 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.498 -0.211 3.180 1.00 0.00 C ATOM 773 CD1 ILE A 49 8.929 -2.378 4.105 1.00 0.00 C ATOM 0 H ILE A 49 6.214 -3.189 5.823 1.00 0.00 H new ATOM 0 HA ILE A 49 5.586 -0.485 5.785 1.00 0.00 H new ATOM 0 HB ILE A 49 6.453 -2.319 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.350 -0.468 4.858 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.798 -1.821 5.825 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.304 -0.264 2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.538 -0.210 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.597 0.704 3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.872 -2.372 4.652 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.536 -3.394 4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.097 -2.020 3.089 1.00 0.00 H new ATOM 785 N ASN A 50 3.581 -2.375 3.975 1.00 0.00 N ATOM 786 CA ASN A 50 2.306 -2.400 3.267 1.00 0.00 C ATOM 787 C ASN A 50 1.166 -1.975 4.188 1.00 0.00 C ATOM 788 O ASN A 50 0.376 -1.093 3.848 1.00 0.00 O ATOM 789 CB ASN A 50 2.034 -3.799 2.712 1.00 0.00 C ATOM 790 CG ASN A 50 1.297 -3.762 1.388 1.00 0.00 C ATOM 791 OD1 ASN A 50 1.238 -2.726 0.726 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.729 -4.897 0.995 1.00 0.00 N ATOM 0 H ASN A 50 4.020 -3.289 4.086 1.00 0.00 H new ATOM 0 HA ASN A 50 2.364 -1.694 2.439 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.979 -4.326 2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.448 -4.366 3.435 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.219 -4.933 0.113 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.803 -5.732 1.576 1.00 0.00 H new ATOM 799 N ARG A 51 1.087 -2.607 5.354 1.00 0.00 N ATOM 800 CA ARG A 51 0.043 -2.295 6.323 1.00 0.00 C ATOM 801 C ARG A 51 0.025 -0.802 6.640 1.00 0.00 C ATOM 802 O ARG A 51 -1.024 -0.159 6.592 1.00 0.00 O ATOM 803 CB ARG A 51 0.254 -3.098 7.608 1.00 0.00 C ATOM 804 CG ARG A 51 -0.748 -2.769 8.703 1.00 0.00 C ATOM 805 CD ARG A 51 -0.450 -3.539 9.980 1.00 0.00 C ATOM 806 NE ARG A 51 -1.460 -3.306 11.008 1.00 0.00 N ATOM 807 CZ ARG A 51 -1.448 -3.896 12.198 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.483 -4.751 12.508 1.00 0.00 N ATOM 809 NH2 ARG A 51 -2.402 -3.631 13.081 1.00 0.00 N ATOM 0 H ARG A 51 1.733 -3.338 5.651 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.918 -2.568 5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.191 -4.161 7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.261 -2.913 7.981 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.726 -1.699 8.909 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.755 -3.007 8.360 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.399 -4.605 9.757 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.529 -3.246 10.360 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.217 -2.654 10.801 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.252 -4.957 11.832 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.476 -5.203 13.423 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.146 -2.974 12.846 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.392 -4.085 13.994 1.00 0.00 H new ATOM 823 N LYS A 52 1.192 -0.257 6.966 1.00 0.00 N ATOM 824 CA LYS A 52 1.311 1.159 7.290 1.00 0.00 C ATOM 825 C LYS A 52 0.865 2.026 6.118 1.00 0.00 C ATOM 826 O LYS A 52 0.082 2.961 6.287 1.00 0.00 O ATOM 827 CB LYS A 52 2.756 1.497 7.667 1.00 0.00 C ATOM 828 CG LYS A 52 3.065 1.290 9.140 1.00 0.00 C ATOM 829 CD LYS A 52 4.306 2.058 9.562 1.00 0.00 C ATOM 830 CE LYS A 52 3.979 3.506 9.894 1.00 0.00 C ATOM 831 NZ LYS A 52 3.241 3.627 11.182 1.00 0.00 N ATOM 0 H LYS A 52 2.069 -0.775 7.013 1.00 0.00 H new ATOM 0 HA LYS A 52 0.661 1.367 8.140 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.431 0.881 7.073 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.958 2.536 7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.214 1.613 9.740 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.209 0.228 9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.755 1.577 10.431 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.045 2.025 8.762 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.902 4.083 9.949 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.381 3.937 9.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.273 4.614 11.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.251 3.340 11.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.683 3.012 11.895 1.00 0.00 H new ATOM 845 N ARG A 53 1.366 1.708 4.928 1.00 0.00 N ATOM 846 CA ARG A 53 1.018 2.458 3.728 1.00 0.00 C ATOM 847 C ARG A 53 -0.486 2.413 3.475 1.00 0.00 C ATOM 848 O ARG A 53 -1.090 3.410 3.077 1.00 0.00 O ATOM 849 CB ARG A 53 1.766 1.899 2.516 1.00 0.00 C ATOM 850 CG ARG A 53 2.956 2.745 2.092 1.00 0.00 C ATOM 851 CD ARG A 53 3.994 2.842 3.199 1.00 0.00 C ATOM 852 NE ARG A 53 5.060 3.783 2.868 1.00 0.00 N ATOM 853 CZ ARG A 53 5.902 4.285 3.765 1.00 0.00 C ATOM 854 NH1 ARG A 53 5.802 3.937 5.040 1.00 0.00 N ATOM 855 NH2 ARG A 53 6.847 5.136 3.386 1.00 0.00 N ATOM 0 H ARG A 53 2.014 0.936 4.770 1.00 0.00 H new ATOM 0 HA ARG A 53 1.313 3.496 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.111 0.891 2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.073 1.816 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.412 2.313 1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.615 3.745 1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.509 3.154 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.424 1.857 3.381 1.00 0.00 H new ATOM 0 HE ARG A 53 5.164 4.071 1.895 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.077 3.282 5.335 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.450 4.324 5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.927 5.405 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.493 5.521 4.075 1.00 0.00 H new ATOM 869 N LEU A 54 -1.085 1.250 3.709 1.00 0.00 N ATOM 870 CA LEU A 54 -2.519 1.074 3.507 1.00 0.00 C ATOM 871 C LEU A 54 -3.316 1.908 4.505 1.00 0.00 C ATOM 872 O LEU A 54 -4.146 2.730 4.117 1.00 0.00 O ATOM 873 CB LEU A 54 -2.896 -0.402 3.643 1.00 0.00 C ATOM 874 CG LEU A 54 -2.462 -1.314 2.494 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.483 -2.770 2.932 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.359 -1.107 1.282 1.00 0.00 C ATOM 0 H LEU A 54 -0.600 0.415 4.039 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.763 1.414 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.462 -0.784 4.567 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.979 -0.472 3.747 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.441 -1.055 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.171 -3.404 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.800 -2.908 3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.493 -3.043 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.036 -1.764 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.390 -1.339 1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.294 -0.069 0.954 1.00 0.00 H new ATOM 888 N GLU A 55 -3.056 1.692 5.790 1.00 0.00 N ATOM 889 CA GLU A 55 -3.749 2.425 6.843 1.00 0.00 C ATOM 890 C GLU A 55 -3.669 3.930 6.601 1.00 0.00 C ATOM 891 O GLU A 55 -4.658 4.647 6.750 1.00 0.00 O ATOM 892 CB GLU A 55 -3.152 2.084 8.210 1.00 0.00 C ATOM 893 CG GLU A 55 -3.849 0.928 8.907 1.00 0.00 C ATOM 894 CD GLU A 55 -3.570 0.892 10.397 1.00 0.00 C ATOM 895 OE1 GLU A 55 -4.132 1.737 11.126 1.00 0.00 O ATOM 896 OE2 GLU A 55 -2.790 0.021 10.835 1.00 0.00 O ATOM 0 H GLU A 55 -2.371 1.016 6.127 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.798 2.127 6.828 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.097 1.839 8.086 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.202 2.966 8.849 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.924 1.005 8.744 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.525 -0.011 8.458 1.00 0.00 H new ATOM 903 N VAL A 56 -2.483 4.401 6.228 1.00 0.00 N ATOM 904 CA VAL A 56 -2.273 5.819 5.965 1.00 0.00 C ATOM 905 C VAL A 56 -2.919 6.236 4.648 1.00 0.00 C ATOM 906 O VAL A 56 -3.350 7.378 4.490 1.00 0.00 O ATOM 907 CB VAL A 56 -0.773 6.165 5.920 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.574 7.642 5.615 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.100 5.787 7.231 1.00 0.00 C ATOM 0 H VAL A 56 -1.654 3.821 6.101 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.740 6.365 6.784 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.309 5.588 5.120 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.492 7.867 5.587 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.020 7.877 4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.051 8.241 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.959 6.038 7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.565 6.335 8.050 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.211 4.716 7.402 1.00 0.00 H new ATOM 919 N ASP A 57 -2.983 5.302 3.706 1.00 0.00 N ATOM 920 CA ASP A 57 -3.579 5.571 2.402 1.00 0.00 C ATOM 921 C ASP A 57 -5.092 5.728 2.517 1.00 0.00 C ATOM 922 O ASP A 57 -5.709 6.468 1.751 1.00 0.00 O ATOM 923 CB ASP A 57 -3.244 4.445 1.422 1.00 0.00 C ATOM 924 CG ASP A 57 -1.925 4.671 0.709 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.118 5.489 1.200 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.700 4.032 -0.340 1.00 0.00 O ATOM 0 H ASP A 57 -2.630 4.352 3.820 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.163 6.506 2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.205 3.498 1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.042 4.360 0.685 1.00 0.00 H new ATOM 931 N TYR A 58 -5.682 5.027 3.479 1.00 0.00 N ATOM 932 CA TYR A 58 -7.123 5.086 3.692 1.00 0.00 C ATOM 933 C TYR A 58 -7.473 6.109 4.769 1.00 0.00 C ATOM 934 O TYR A 58 -8.535 6.038 5.387 1.00 0.00 O ATOM 935 CB TYR A 58 -7.658 3.709 4.088 1.00 0.00 C ATOM 936 CG TYR A 58 -7.589 2.689 2.974 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.268 2.890 1.779 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.845 1.524 3.117 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.209 1.961 0.758 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.779 0.590 2.101 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.462 0.813 0.924 1.00 0.00 C ATOM 942 OH TYR A 58 -7.400 -0.116 -0.089 1.00 0.00 O ATOM 0 H TYR A 58 -5.185 4.412 4.123 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.590 5.395 2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.091 3.340 4.943 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.694 3.810 4.413 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.852 3.788 1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.309 1.346 4.038 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.744 2.132 -0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.196 -0.310 2.228 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.832 -0.865 0.188 1.00 0.00 H new ATOM 952 N GLY A 59 -6.571 7.061 4.987 1.00 0.00 N ATOM 953 CA GLY A 59 -6.802 8.086 5.988 1.00 0.00 C ATOM 954 C GLY A 59 -7.166 7.504 7.340 1.00 0.00 C ATOM 955 O GLY A 59 -7.863 8.141 8.131 1.00 0.00 O ATOM 0 H GLY A 59 -5.685 7.141 4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -5.907 8.699 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.603 8.744 5.652 1.00 0.00 H new ATOM 959 N LEU A 60 -6.696 6.291 7.606 1.00 0.00 N ATOM 960 CA LEU A 60 -6.977 5.622 8.871 1.00 0.00 C ATOM 961 C LEU A 60 -5.893 5.925 9.900 1.00 0.00 C ATOM 962 O LEU A 60 -6.155 5.954 11.103 1.00 0.00 O ATOM 963 CB LEU A 60 -7.087 4.111 8.659 1.00 0.00 C ATOM 964 CG LEU A 60 -8.191 3.645 7.709 1.00 0.00 C ATOM 965 CD1 LEU A 60 -7.928 2.222 7.242 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.551 3.743 8.384 1.00 0.00 C ATOM 0 H LEU A 60 -6.118 5.750 6.962 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.927 5.999 9.249 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.132 3.747 8.280 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.246 3.639 9.628 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.192 4.298 6.836 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.724 1.908 6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.972 2.181 6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.899 1.556 8.104 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.325 3.407 7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.561 3.114 9.274 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.742 4.778 8.668 1.00 0.00 H new ATOM 978 N SER A 61 -4.675 6.151 9.420 1.00 0.00 N ATOM 979 CA SER A 61 -3.550 6.451 10.298 1.00 0.00 C ATOM 980 C SER A 61 -2.837 7.724 9.853 1.00 0.00 C ATOM 981 O SER A 61 -2.899 8.106 8.685 1.00 0.00 O ATOM 982 CB SER A 61 -2.564 5.281 10.316 1.00 0.00 C ATOM 983 OG SER A 61 -1.529 5.501 11.259 1.00 0.00 O ATOM 0 H SER A 61 -4.441 6.132 8.427 1.00 0.00 H new ATOM 0 HA SER A 61 -3.938 6.606 11.305 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.093 4.359 10.560 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.134 5.149 9.323 1.00 0.00 H new ATOM 0 HG SER A 61 -0.913 4.739 11.253 1.00 0.00 H new