USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot -35:sc= 0.343 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -3.75! C(o=-7!,f=-3.8!) USER MOD Single : A 44 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.001) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.402 K(o=-0.4,f=-2.8!) USER MOD Single : A 52 LYS NZ :NH3+ 151:sc= 0.00965 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.659 1.439 -7.318 1.00 0.00 N ATOM 231 CA ARG A 29 5.817 2.286 -7.054 1.00 0.00 C ATOM 232 C ARG A 29 6.517 1.884 -5.760 1.00 0.00 C ATOM 233 O ARG A 29 7.737 1.720 -5.730 1.00 0.00 O ATOM 234 CB ARG A 29 5.393 3.754 -6.986 1.00 0.00 C ATOM 235 CG ARG A 29 5.322 4.429 -8.346 1.00 0.00 C ATOM 236 CD ARG A 29 6.617 5.152 -8.682 1.00 0.00 C ATOM 237 NE ARG A 29 7.525 4.318 -9.467 1.00 0.00 N ATOM 238 CZ ARG A 29 8.413 3.478 -8.936 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.515 3.350 -7.619 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.199 2.761 -9.727 1.00 0.00 N ATOM 0 HA ARG A 29 6.522 2.153 -7.874 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.417 3.820 -6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.096 4.298 -6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.112 3.683 -9.112 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.495 5.139 -8.357 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.390 6.062 -9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.111 5.457 -7.760 1.00 0.00 H new ATOM 0 HE ARG A 29 7.476 4.383 -10.484 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.911 3.897 -7.005 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.197 2.705 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.123 2.853 -10.740 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.879 2.118 -9.323 1.00 0.00 H new ATOM 254 N ARG A 30 5.744 1.728 -4.692 1.00 0.00 N ATOM 255 CA ARG A 30 6.305 1.348 -3.398 1.00 0.00 C ATOM 256 C ARG A 30 6.562 -0.154 -3.329 1.00 0.00 C ATOM 257 O ARG A 30 7.463 -0.604 -2.624 1.00 0.00 O ATOM 258 CB ARG A 30 5.377 1.771 -2.259 1.00 0.00 C ATOM 259 CG ARG A 30 5.119 3.268 -2.209 1.00 0.00 C ATOM 260 CD ARG A 30 4.745 3.723 -0.807 1.00 0.00 C ATOM 261 NE ARG A 30 3.747 4.789 -0.826 1.00 0.00 N ATOM 262 CZ ARG A 30 4.021 6.056 -1.131 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.259 6.417 -1.447 1.00 0.00 N ATOM 264 NH2 ARG A 30 3.055 6.963 -1.123 1.00 0.00 N ATOM 0 H ARG A 30 4.732 1.858 -4.694 1.00 0.00 H new ATOM 0 HA ARG A 30 7.257 1.866 -3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.425 1.250 -2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.811 1.454 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.009 3.803 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.317 3.523 -2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.359 2.875 -0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.638 4.072 -0.289 1.00 0.00 H new ATOM 0 HE ARG A 30 2.784 4.549 -0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.006 5.722 -1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.463 7.389 -1.680 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.102 6.691 -0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.265 7.933 -1.357 1.00 0.00 H new ATOM 278 N ARG A 31 5.764 -0.925 -4.060 1.00 0.00 N ATOM 279 CA ARG A 31 5.909 -2.377 -4.073 1.00 0.00 C ATOM 280 C ARG A 31 7.281 -2.786 -4.598 1.00 0.00 C ATOM 281 O ARG A 31 7.914 -3.698 -4.066 1.00 0.00 O ATOM 282 CB ARG A 31 4.812 -3.013 -4.930 1.00 0.00 C ATOM 283 CG ARG A 31 3.542 -3.326 -4.156 1.00 0.00 C ATOM 284 CD ARG A 31 2.547 -4.096 -5.008 1.00 0.00 C ATOM 285 NE ARG A 31 3.129 -5.317 -5.562 1.00 0.00 N ATOM 286 CZ ARG A 31 2.637 -5.960 -6.619 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.554 -5.504 -7.238 1.00 0.00 N ATOM 288 NH2 ARG A 31 3.230 -7.062 -7.058 1.00 0.00 N ATOM 0 H ARG A 31 5.012 -0.570 -4.650 1.00 0.00 H new ATOM 0 HA ARG A 31 5.813 -2.734 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.570 -2.341 -5.753 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.195 -3.933 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.790 -3.908 -3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.086 -2.398 -3.812 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.675 -4.351 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.198 -3.460 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 31 3.961 -5.699 -5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.094 -4.657 -6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.182 -6.001 -8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.062 -7.416 -6.586 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.854 -7.556 -7.868 1.00 0.00 H new ATOM 302 N GLN A 32 7.735 -2.107 -5.646 1.00 0.00 N ATOM 303 CA GLN A 32 9.032 -2.401 -6.244 1.00 0.00 C ATOM 304 C GLN A 32 10.165 -2.110 -5.264 1.00 0.00 C ATOM 305 O GLN A 32 11.084 -2.914 -5.105 1.00 0.00 O ATOM 306 CB GLN A 32 9.222 -1.582 -7.523 1.00 0.00 C ATOM 307 CG GLN A 32 9.178 -2.417 -8.792 1.00 0.00 C ATOM 308 CD GLN A 32 7.779 -2.534 -9.364 1.00 0.00 C ATOM 309 OE1 GLN A 32 7.371 -1.733 -10.205 1.00 0.00 O ATOM 310 NE2 GLN A 32 7.036 -3.536 -8.908 1.00 0.00 N ATOM 0 H GLN A 32 7.224 -1.349 -6.099 1.00 0.00 H new ATOM 0 HA GLN A 32 9.058 -3.462 -6.492 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.446 -0.818 -7.574 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.179 -1.062 -7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.836 -1.972 -9.539 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.565 -3.414 -8.580 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.416 -4.176 -8.210 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.086 -3.665 -9.255 1.00 0.00 H new ATOM 319 N GLN A 33 10.096 -0.954 -4.614 1.00 0.00 N ATOM 320 CA GLN A 33 11.118 -0.552 -3.654 1.00 0.00 C ATOM 321 C GLN A 33 10.977 -1.315 -2.339 1.00 0.00 C ATOM 322 O GLN A 33 11.972 -1.673 -1.710 1.00 0.00 O ATOM 323 CB GLN A 33 11.036 0.953 -3.391 1.00 0.00 C ATOM 324 CG GLN A 33 11.023 1.792 -4.658 1.00 0.00 C ATOM 325 CD GLN A 33 11.964 2.978 -4.581 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.935 3.065 -5.333 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.680 3.901 -3.669 1.00 0.00 N ATOM 0 H GLN A 33 9.342 -0.278 -4.734 1.00 0.00 H new ATOM 0 HA GLN A 33 12.090 -0.791 -4.085 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.134 1.164 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.884 1.253 -2.775 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.301 1.167 -5.506 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.010 2.148 -4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.865 3.789 -3.066 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.277 4.722 -3.571 1.00 0.00 H new ATOM 336 N LEU A 34 9.737 -1.558 -1.928 1.00 0.00 N ATOM 337 CA LEU A 34 9.473 -2.274 -0.686 1.00 0.00 C ATOM 338 C LEU A 34 9.988 -3.705 -0.762 1.00 0.00 C ATOM 339 O LEU A 34 10.506 -4.241 0.219 1.00 0.00 O ATOM 340 CB LEU A 34 7.976 -2.270 -0.375 1.00 0.00 C ATOM 341 CG LEU A 34 7.469 -1.007 0.326 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.949 -0.988 0.364 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.041 -0.914 1.733 1.00 0.00 C ATOM 0 H LEU A 34 8.901 -1.270 -2.436 1.00 0.00 H new ATOM 0 HA LEU A 34 10.002 -1.761 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.425 -2.397 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.747 -3.133 0.251 1.00 0.00 H new ATOM 0 HG LEU A 34 7.807 -0.140 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.609 -0.082 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.559 -1.007 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.588 -1.861 0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.671 -0.010 2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.734 -1.787 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.129 -0.878 1.682 1.00 0.00 H new ATOM 355 N SER A 35 9.851 -4.318 -1.930 1.00 0.00 N ATOM 356 CA SER A 35 10.313 -5.685 -2.128 1.00 0.00 C ATOM 357 C SER A 35 11.828 -5.766 -1.974 1.00 0.00 C ATOM 358 O SER A 35 12.343 -6.568 -1.195 1.00 0.00 O ATOM 359 CB SER A 35 9.899 -6.192 -3.511 1.00 0.00 C ATOM 360 OG SER A 35 10.396 -5.347 -4.534 1.00 0.00 O ATOM 0 H SER A 35 9.425 -3.892 -2.753 1.00 0.00 H new ATOM 0 HA SER A 35 9.851 -6.316 -1.369 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.274 -7.205 -3.658 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.812 -6.242 -3.573 1.00 0.00 H new ATOM 0 HG SER A 35 10.389 -4.418 -4.223 1.00 0.00 H new ATOM 366 N SER A 36 12.536 -4.927 -2.724 1.00 0.00 N ATOM 367 CA SER A 36 13.994 -4.895 -2.676 1.00 0.00 C ATOM 368 C SER A 36 14.494 -4.364 -1.334 1.00 0.00 C ATOM 369 O SER A 36 15.495 -4.841 -0.801 1.00 0.00 O ATOM 370 CB SER A 36 14.542 -4.031 -3.813 1.00 0.00 C ATOM 371 OG SER A 36 15.943 -4.195 -3.948 1.00 0.00 O ATOM 0 H SER A 36 12.122 -4.259 -3.374 1.00 0.00 H new ATOM 0 HA SER A 36 14.354 -5.917 -2.793 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.050 -4.299 -4.748 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.312 -2.983 -3.621 1.00 0.00 H new ATOM 0 HG SER A 36 16.269 -3.634 -4.682 1.00 0.00 H new ATOM 377 N GLU A 37 13.797 -3.365 -0.801 1.00 0.00 N ATOM 378 CA GLU A 37 14.176 -2.758 0.472 1.00 0.00 C ATOM 379 C GLU A 37 14.043 -3.753 1.621 1.00 0.00 C ATOM 380 O GLU A 37 14.954 -3.898 2.436 1.00 0.00 O ATOM 381 CB GLU A 37 13.313 -1.527 0.749 1.00 0.00 C ATOM 382 CG GLU A 37 13.724 -0.303 -0.052 1.00 0.00 C ATOM 383 CD GLU A 37 12.710 0.822 0.038 1.00 0.00 C ATOM 384 OE1 GLU A 37 11.853 0.777 0.944 1.00 0.00 O ATOM 385 OE2 GLU A 37 12.775 1.747 -0.799 1.00 0.00 O ATOM 0 H GLU A 37 12.966 -2.958 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 37 15.221 -2.457 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.273 -1.765 0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.364 -1.289 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.689 0.054 0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.856 -0.585 -1.097 1.00 0.00 H new ATOM 392 N LEU A 38 12.904 -4.430 1.683 1.00 0.00 N ATOM 393 CA LEU A 38 12.656 -5.407 2.737 1.00 0.00 C ATOM 394 C LEU A 38 13.238 -6.770 2.375 1.00 0.00 C ATOM 395 O LEU A 38 13.464 -7.608 3.248 1.00 0.00 O ATOM 396 CB LEU A 38 11.154 -5.535 3.002 1.00 0.00 C ATOM 397 CG LEU A 38 10.558 -4.438 3.890 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.706 -3.486 3.065 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.738 -5.049 5.017 1.00 0.00 C ATOM 0 H LEU A 38 12.138 -4.322 1.018 1.00 0.00 H new ATOM 0 HA LEU A 38 13.150 -5.054 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.630 -5.533 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.963 -6.502 3.467 1.00 0.00 H new ATOM 0 HG LEU A 38 11.378 -3.870 4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.291 -2.714 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.322 -3.021 2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.893 -4.040 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.323 -4.254 5.637 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.926 -5.642 4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.377 -5.688 5.626 1.00 0.00 H new ATOM 411 N GLY A 39 13.479 -6.987 1.087 1.00 0.00 N ATOM 412 CA GLY A 39 14.033 -8.251 0.640 1.00 0.00 C ATOM 413 C GLY A 39 13.004 -9.364 0.637 1.00 0.00 C ATOM 414 O GLY A 39 13.351 -10.538 0.767 1.00 0.00 O ATOM 0 H GLY A 39 13.301 -6.310 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.438 -8.132 -0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.864 -8.530 1.288 1.00 0.00 H new ATOM 418 N LEU A 40 11.736 -8.995 0.486 1.00 0.00 N ATOM 419 CA LEU A 40 10.655 -9.974 0.464 1.00 0.00 C ATOM 420 C LEU A 40 10.049 -10.083 -0.929 1.00 0.00 C ATOM 421 O LEU A 40 10.188 -9.180 -1.753 1.00 0.00 O ATOM 422 CB LEU A 40 9.562 -9.604 1.474 1.00 0.00 C ATOM 423 CG LEU A 40 9.462 -8.117 1.821 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.870 -7.339 0.656 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.624 -7.922 3.076 1.00 0.00 C ATOM 0 H LEU A 40 11.432 -8.027 0.377 1.00 0.00 H new ATOM 0 HA LEU A 40 11.079 -10.939 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.601 -9.933 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.737 -10.163 2.393 1.00 0.00 H new ATOM 0 HG LEU A 40 10.465 -7.736 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.806 -6.283 0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.507 -7.456 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.873 -7.719 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.562 -6.859 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.622 -8.316 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.088 -8.451 3.909 1.00 0.00 H new ATOM 437 N ASN A 41 9.369 -11.194 -1.179 1.00 0.00 N ATOM 438 CA ASN A 41 8.729 -11.426 -2.467 1.00 0.00 C ATOM 439 C ASN A 41 7.326 -10.824 -2.483 1.00 0.00 C ATOM 440 O ASN A 41 6.713 -10.624 -1.435 1.00 0.00 O ATOM 441 CB ASN A 41 8.675 -12.924 -2.785 1.00 0.00 C ATOM 442 CG ASN A 41 8.234 -13.757 -1.599 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.951 -13.687 -1.282 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.038 -14.452 -0.977 1.00 0.00 N flip ATOM 0 H ASN A 41 9.246 -11.950 -0.505 1.00 0.00 H new ATOM 0 HA ASN A 41 9.324 -10.936 -3.237 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.990 -13.091 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.660 -13.258 -3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.018 -14.474 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.724 -15.006 -0.180 1.00 0.00 H new ATOM 451 N GLU A 42 6.829 -10.527 -3.679 1.00 0.00 N ATOM 452 CA GLU A 42 5.503 -9.936 -3.843 1.00 0.00 C ATOM 453 C GLU A 42 4.452 -10.740 -3.091 1.00 0.00 C ATOM 454 O GLU A 42 3.445 -10.200 -2.634 1.00 0.00 O ATOM 455 CB GLU A 42 5.135 -9.881 -5.323 1.00 0.00 C ATOM 456 CG GLU A 42 6.179 -9.192 -6.188 1.00 0.00 C ATOM 457 CD GLU A 42 6.993 -10.172 -7.010 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.429 -11.201 -7.436 1.00 0.00 O ATOM 459 OE2 GLU A 42 8.194 -9.910 -7.226 1.00 0.00 O ATOM 0 H GLU A 42 7.327 -10.687 -4.555 1.00 0.00 H new ATOM 0 HA GLU A 42 5.530 -8.926 -3.434 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.986 -10.897 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.184 -9.360 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.684 -8.486 -6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.848 -8.613 -5.552 1.00 0.00 H new ATOM 466 N ALA A 43 4.697 -12.036 -2.960 1.00 0.00 N ATOM 467 CA ALA A 43 3.768 -12.914 -2.251 1.00 0.00 C ATOM 468 C ALA A 43 3.586 -12.422 -0.822 1.00 0.00 C ATOM 469 O ALA A 43 2.494 -12.491 -0.258 1.00 0.00 O ATOM 470 CB ALA A 43 4.276 -14.348 -2.263 1.00 0.00 C ATOM 0 H ALA A 43 5.524 -12.503 -3.331 1.00 0.00 H new ATOM 0 HA ALA A 43 2.803 -12.893 -2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.572 -14.988 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.371 -14.692 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.249 -14.393 -1.774 1.00 0.00 H new ATOM 476 N GLN A 44 4.662 -11.882 -0.261 1.00 0.00 N ATOM 477 CA GLN A 44 4.637 -11.323 1.084 1.00 0.00 C ATOM 478 C GLN A 44 4.034 -9.927 1.033 1.00 0.00 C ATOM 479 O GLN A 44 3.441 -9.446 1.998 1.00 0.00 O ATOM 480 CB GLN A 44 6.053 -11.239 1.644 1.00 0.00 C ATOM 481 CG GLN A 44 6.554 -12.541 2.247 1.00 0.00 C ATOM 482 CD GLN A 44 6.480 -12.550 3.762 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.374 -13.062 4.435 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.411 -11.979 4.307 1.00 0.00 N ATOM 0 H GLN A 44 5.570 -11.820 -0.722 1.00 0.00 H new ATOM 0 HA GLN A 44 4.037 -11.966 1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.731 -10.934 0.847 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.086 -10.460 2.406 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.965 -13.369 1.853 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.586 -12.707 1.937 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.694 -11.566 3.711 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.308 -11.953 5.321 1.00 0.00 H new ATOM 493 N ILE A 45 4.204 -9.289 -0.120 1.00 0.00 N ATOM 494 CA ILE A 45 3.700 -7.945 -0.355 1.00 0.00 C ATOM 495 C ILE A 45 2.172 -7.923 -0.331 1.00 0.00 C ATOM 496 O ILE A 45 1.569 -6.998 0.209 1.00 0.00 O ATOM 497 CB ILE A 45 4.222 -7.402 -1.707 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.735 -7.187 -1.633 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.522 -6.107 -2.098 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.139 -6.068 -0.700 1.00 0.00 C ATOM 0 H ILE A 45 4.696 -9.692 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 45 4.064 -7.302 0.446 1.00 0.00 H new ATOM 0 HB ILE A 45 4.000 -8.142 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.210 -8.112 -1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.113 -6.971 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.914 -5.755 -3.052 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.451 -6.286 -2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.700 -5.352 -1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.225 -5.971 -0.696 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.693 -5.133 -1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.791 -6.292 0.309 1.00 0.00 H new ATOM 512 N LYS A 46 1.548 -8.951 -0.900 1.00 0.00 N ATOM 513 CA LYS A 46 0.091 -9.035 -0.915 1.00 0.00 C ATOM 514 C LYS A 46 -0.444 -9.001 0.511 1.00 0.00 C ATOM 515 O LYS A 46 -1.332 -8.215 0.840 1.00 0.00 O ATOM 516 CB LYS A 46 -0.364 -10.315 -1.618 1.00 0.00 C ATOM 517 CG LYS A 46 -1.775 -10.233 -2.178 1.00 0.00 C ATOM 518 CD LYS A 46 -2.423 -11.606 -2.255 1.00 0.00 C ATOM 519 CE LYS A 46 -3.754 -11.554 -2.986 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.612 -11.907 -4.426 1.00 0.00 N ATOM 0 H LYS A 46 2.024 -9.731 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.304 -8.180 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.328 -10.539 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.309 -11.145 -0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.380 -9.579 -1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.748 -9.786 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.753 -12.297 -2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.575 -11.995 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.456 -12.240 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.178 -10.554 -2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.542 -11.860 -4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.962 -11.237 -4.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.232 -12.871 -4.511 1.00 0.00 H new ATOM 534 N ILE A 47 0.129 -9.849 1.355 1.00 0.00 N ATOM 535 CA ILE A 47 -0.252 -9.919 2.761 1.00 0.00 C ATOM 536 C ILE A 47 0.186 -8.651 3.481 1.00 0.00 C ATOM 537 O ILE A 47 -0.540 -8.094 4.303 1.00 0.00 O ATOM 538 CB ILE A 47 0.405 -11.141 3.444 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.542 -12.341 3.415 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.822 -10.820 4.878 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.282 -13.289 2.264 1.00 0.00 C ATOM 0 H ILE A 47 0.865 -10.503 1.088 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.336 -10.020 2.816 1.00 0.00 H new ATOM 0 HB ILE A 47 1.306 -11.393 2.885 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.451 -12.888 4.353 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.569 -11.982 3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.280 -11.700 5.329 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.539 -9.999 4.873 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.056 -10.531 5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.991 -14.116 2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.402 -12.757 1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.734 -13.678 2.335 1.00 0.00 H new ATOM 553 N TRP A 48 1.393 -8.222 3.154 1.00 0.00 N ATOM 554 CA TRP A 48 1.990 -7.032 3.741 1.00 0.00 C ATOM 555 C TRP A 48 1.100 -5.824 3.513 1.00 0.00 C ATOM 556 O TRP A 48 0.779 -5.086 4.444 1.00 0.00 O ATOM 557 CB TRP A 48 3.362 -6.828 3.089 1.00 0.00 C ATOM 558 CG TRP A 48 4.143 -5.633 3.548 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.272 -5.648 4.311 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.890 -4.256 3.240 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.733 -4.369 4.490 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.902 -3.499 3.852 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.909 -3.589 2.512 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.963 -2.114 3.755 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.968 -2.214 2.415 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.989 -1.490 3.033 1.00 0.00 C ATOM 0 H TRP A 48 1.989 -8.690 2.472 1.00 0.00 H new ATOM 0 HA TRP A 48 2.102 -7.154 4.818 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.963 -7.719 3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.221 -6.751 2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.735 -6.536 4.715 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.567 -4.110 5.018 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.114 -4.139 2.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.752 -1.553 4.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.211 -1.689 1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.008 -0.414 2.937 1.00 0.00 H new ATOM 577 N PHE A 49 0.696 -5.636 2.267 1.00 0.00 N ATOM 578 CA PHE A 49 -0.171 -4.523 1.910 1.00 0.00 C ATOM 579 C PHE A 49 -1.564 -4.706 2.476 1.00 0.00 C ATOM 580 O PHE A 49 -2.165 -3.764 2.993 1.00 0.00 O ATOM 581 CB PHE A 49 -0.195 -4.316 0.398 1.00 0.00 C ATOM 582 CG PHE A 49 0.921 -3.418 -0.029 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.170 -3.938 -0.310 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.738 -2.049 -0.085 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.223 -3.110 -0.636 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.786 -1.211 -0.424 1.00 0.00 C ATOM 587 CZ PHE A 49 3.034 -1.748 -0.694 1.00 0.00 C ATOM 0 H PHE A 49 0.954 -6.239 1.486 1.00 0.00 H new ATOM 0 HA PHE A 49 0.239 -3.618 2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.108 -5.278 -0.107 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.150 -3.884 0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.323 -5.006 -0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.232 -1.629 0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.196 -3.530 -0.846 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.632 -0.143 -0.478 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.858 -1.098 -0.950 1.00 0.00 H new ATOM 597 N GLN A 50 -2.074 -5.922 2.381 1.00 0.00 N ATOM 598 CA GLN A 50 -3.396 -6.218 2.891 1.00 0.00 C ATOM 599 C GLN A 50 -3.425 -6.087 4.412 1.00 0.00 C ATOM 600 O GLN A 50 -4.450 -5.733 4.994 1.00 0.00 O ATOM 601 CB GLN A 50 -3.832 -7.624 2.476 1.00 0.00 C ATOM 602 CG GLN A 50 -4.291 -7.717 1.030 1.00 0.00 C ATOM 603 CD GLN A 50 -5.600 -8.467 0.881 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.591 -7.920 0.398 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.610 -9.728 1.298 1.00 0.00 N ATOM 0 H GLN A 50 -1.593 -6.715 1.957 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.094 -5.497 2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.002 -8.313 2.630 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.642 -7.951 3.127 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.404 -6.712 0.623 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.522 -8.215 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.765 -10.142 1.692 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.463 -10.283 1.224 1.00 0.00 H new ATOM 614 N ASN A 51 -2.291 -6.376 5.051 1.00 0.00 N ATOM 615 CA ASN A 51 -2.193 -6.288 6.504 1.00 0.00 C ATOM 616 C ASN A 51 -2.236 -4.835 6.964 1.00 0.00 C ATOM 617 O ASN A 51 -2.903 -4.503 7.945 1.00 0.00 O ATOM 618 CB ASN A 51 -0.904 -6.953 6.991 1.00 0.00 C ATOM 619 CG ASN A 51 -1.123 -8.390 7.422 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.259 -8.849 7.537 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.032 -9.108 7.666 1.00 0.00 N ATOM 0 H ASN A 51 -1.433 -6.671 4.586 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.047 -6.812 6.934 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.160 -6.925 6.195 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.498 -6.384 7.827 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.117 -10.081 7.962 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.891 -8.687 7.558 1.00 0.00 H new ATOM 628 N LYS A 52 -1.523 -3.970 6.249 1.00 0.00 N ATOM 629 CA LYS A 52 -1.483 -2.552 6.584 1.00 0.00 C ATOM 630 C LYS A 52 -2.824 -1.889 6.287 1.00 0.00 C ATOM 631 O LYS A 52 -3.323 -1.091 7.083 1.00 0.00 O ATOM 632 CB LYS A 52 -0.367 -1.854 5.801 1.00 0.00 C ATOM 633 CG LYS A 52 0.541 -0.998 6.670 1.00 0.00 C ATOM 634 CD LYS A 52 1.997 -1.418 6.541 1.00 0.00 C ATOM 635 CE LYS A 52 2.900 -0.578 7.432 1.00 0.00 C ATOM 636 NZ LYS A 52 4.337 -0.920 7.245 1.00 0.00 N ATOM 0 H LYS A 52 -0.966 -4.227 5.434 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.280 -2.458 7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.235 -2.607 5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.813 -1.228 5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.437 0.049 6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.230 -1.077 7.712 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.098 -2.470 6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.315 -1.320 5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.746 0.478 7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.623 -0.730 8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.922 -0.083 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.599 -1.687 7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.496 -1.229 6.265 1.00 0.00 H new