USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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= -0.263 X(o=-0.26,f=-0.033) USER MOD Single : A 33 GLN : amide:sc= -0.0334 K(o=-0.033,f=-1.6!) USER MOD Single : A 35 SER OG : rot -54:sc= 0.197 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -6.52! C(o=-6.5!,f=-3.5!) USER MOD Single : A 44 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.027) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -5.3 K(o=-5.3,f=-8.4!) USER MOD Single : A 51 ASN : amide:sc= -0.165 X(o=-0.17,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.301 1.289 -7.269 1.00 0.00 N ATOM 231 CA ARG A 29 5.440 2.176 -7.062 1.00 0.00 C ATOM 232 C ARG A 29 6.247 1.757 -5.838 1.00 0.00 C ATOM 233 O ARG A 29 7.472 1.646 -5.898 1.00 0.00 O ATOM 234 CB ARG A 29 4.961 3.621 -6.901 1.00 0.00 C ATOM 235 CG ARG A 29 5.849 4.639 -7.602 1.00 0.00 C ATOM 236 CD ARG A 29 6.689 5.427 -6.609 1.00 0.00 C ATOM 237 NE ARG A 29 8.087 5.515 -7.023 1.00 0.00 N ATOM 238 CZ ARG A 29 8.524 6.320 -7.989 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.676 7.105 -8.642 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.812 6.339 -8.305 1.00 0.00 N ATOM 0 HA ARG A 29 6.085 2.106 -7.938 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.947 3.705 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.913 3.863 -5.839 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.503 4.127 -8.307 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.230 5.325 -8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.278 6.431 -6.503 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.630 4.954 -5.629 1.00 0.00 H new ATOM 0 HE ARG A 29 8.768 4.925 -6.544 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.684 7.093 -8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.016 7.720 -9.381 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.468 5.737 -7.808 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.146 6.956 -9.045 1.00 0.00 H new ATOM 254 N ARG A 30 5.554 1.526 -4.730 1.00 0.00 N ATOM 255 CA ARG A 30 6.207 1.120 -3.490 1.00 0.00 C ATOM 256 C ARG A 30 6.534 -0.370 -3.497 1.00 0.00 C ATOM 257 O ARG A 30 7.424 -0.820 -2.779 1.00 0.00 O ATOM 258 CB ARG A 30 5.324 1.450 -2.285 1.00 0.00 C ATOM 259 CG ARG A 30 5.655 2.787 -1.638 1.00 0.00 C ATOM 260 CD ARG A 30 5.781 2.662 -0.127 1.00 0.00 C ATOM 261 NE ARG A 30 4.667 3.298 0.571 1.00 0.00 N ATOM 262 CZ ARG A 30 4.476 3.226 1.886 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.321 2.545 2.650 1.00 0.00 N ATOM 264 NH2 ARG A 30 3.437 3.836 2.439 1.00 0.00 N ATOM 0 H ARG A 30 4.540 1.613 -4.664 1.00 0.00 H new ATOM 0 HA ARG A 30 7.141 1.676 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.281 1.456 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.428 0.660 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.588 3.171 -2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.877 3.511 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.826 1.608 0.147 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.718 3.115 0.197 1.00 0.00 H new ATOM 0 HE ARG A 30 3.995 3.829 0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.122 2.073 2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.170 2.493 3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.784 4.360 1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.290 3.781 3.447 1.00 0.00 H new ATOM 278 N ARG A 31 5.805 -1.134 -4.305 1.00 0.00 N ATOM 279 CA ARG A 31 6.017 -2.574 -4.393 1.00 0.00 C ATOM 280 C ARG A 31 7.448 -2.893 -4.806 1.00 0.00 C ATOM 281 O ARG A 31 8.065 -3.820 -4.282 1.00 0.00 O ATOM 282 CB ARG A 31 5.035 -3.188 -5.396 1.00 0.00 C ATOM 283 CG ARG A 31 3.938 -4.015 -4.748 1.00 0.00 C ATOM 284 CD ARG A 31 2.608 -3.837 -5.462 1.00 0.00 C ATOM 285 NE ARG A 31 2.568 -4.558 -6.732 1.00 0.00 N ATOM 286 CZ ARG A 31 2.309 -5.859 -6.838 1.00 0.00 C ATOM 287 NH1 ARG A 31 2.064 -6.586 -5.755 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.294 -6.436 -8.032 1.00 0.00 N ATOM 0 H ARG A 31 5.063 -0.779 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 31 5.842 -3.004 -3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.579 -2.389 -5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.588 -3.817 -6.094 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.220 -5.068 -4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.832 -3.725 -3.703 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.801 -4.190 -4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.432 -2.776 -5.641 1.00 0.00 H new ATOM 0 HE ARG A 31 2.749 -4.033 -7.588 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.073 -6.148 -4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.866 -7.583 -5.844 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.481 -5.883 -8.868 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.096 -7.433 -8.114 1.00 0.00 H new ATOM 302 N GLN A 32 7.968 -2.122 -5.751 1.00 0.00 N ATOM 303 CA GLN A 32 9.326 -2.324 -6.238 1.00 0.00 C ATOM 304 C GLN A 32 10.352 -1.958 -5.169 1.00 0.00 C ATOM 305 O GLN A 32 11.348 -2.658 -4.985 1.00 0.00 O ATOM 306 CB GLN A 32 9.566 -1.494 -7.502 1.00 0.00 C ATOM 307 CG GLN A 32 9.527 -2.312 -8.783 1.00 0.00 C ATOM 308 CD GLN A 32 8.252 -3.123 -8.920 1.00 0.00 C ATOM 309 OE1 GLN A 32 8.287 -4.299 -9.278 1.00 0.00 O ATOM 310 NE2 GLN A 32 7.118 -2.495 -8.632 1.00 0.00 N ATOM 0 H GLN A 32 7.470 -1.351 -6.196 1.00 0.00 H new ATOM 0 HA GLN A 32 9.444 -3.381 -6.478 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.813 -0.708 -7.559 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.535 -1.001 -7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.622 -1.644 -9.639 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.385 -2.984 -8.807 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.136 -1.518 -8.339 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.229 -2.989 -8.704 1.00 0.00 H new ATOM 319 N GLN A 33 10.106 -0.854 -4.474 1.00 0.00 N ATOM 320 CA GLN A 33 11.012 -0.387 -3.430 1.00 0.00 C ATOM 321 C GLN A 33 10.885 -1.219 -2.155 1.00 0.00 C ATOM 322 O GLN A 33 11.882 -1.505 -1.494 1.00 0.00 O ATOM 323 CB GLN A 33 10.744 1.085 -3.117 1.00 0.00 C ATOM 324 CG GLN A 33 11.290 2.040 -4.165 1.00 0.00 C ATOM 325 CD GLN A 33 11.351 3.473 -3.673 1.00 0.00 C ATOM 326 OE1 GLN A 33 11.398 3.727 -2.469 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.349 4.419 -4.604 1.00 0.00 N ATOM 0 H GLN A 33 9.286 -0.264 -4.614 1.00 0.00 H new ATOM 0 HA GLN A 33 12.029 -0.501 -3.805 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.669 1.238 -3.024 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.186 1.328 -2.151 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.289 1.718 -4.459 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.664 1.992 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.309 4.163 -5.591 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.387 5.402 -4.333 1.00 0.00 H new ATOM 336 N LEU A 34 9.659 -1.597 -1.808 1.00 0.00 N ATOM 337 CA LEU A 34 9.423 -2.385 -0.603 1.00 0.00 C ATOM 338 C LEU A 34 10.056 -3.765 -0.717 1.00 0.00 C ATOM 339 O LEU A 34 10.635 -4.273 0.242 1.00 0.00 O ATOM 340 CB LEU A 34 7.924 -2.518 -0.335 1.00 0.00 C ATOM 341 CG LEU A 34 7.341 -1.450 0.589 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.844 -1.321 0.369 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.642 -1.781 2.042 1.00 0.00 C ATOM 0 H LEU A 34 8.818 -1.372 -2.340 1.00 0.00 H new ATOM 0 HA LEU A 34 9.888 -1.863 0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.394 -2.483 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.733 -3.499 0.100 1.00 0.00 H new ATOM 0 HG LEU A 34 7.808 -0.494 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.443 -0.556 1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.651 -1.039 -0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.362 -2.275 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.219 -1.010 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.202 -2.746 2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.721 -1.825 2.189 1.00 0.00 H new ATOM 355 N SER A 35 9.944 -4.364 -1.895 1.00 0.00 N ATOM 356 CA SER A 35 10.510 -5.684 -2.129 1.00 0.00 C ATOM 357 C SER A 35 12.027 -5.655 -1.968 1.00 0.00 C ATOM 358 O SER A 35 12.606 -6.499 -1.285 1.00 0.00 O ATOM 359 CB SER A 35 10.141 -6.180 -3.529 1.00 0.00 C ATOM 360 OG SER A 35 10.855 -5.469 -4.525 1.00 0.00 O ATOM 0 H SER A 35 9.468 -3.958 -2.700 1.00 0.00 H new ATOM 0 HA SER A 35 10.095 -6.370 -1.390 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.359 -7.245 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.070 -6.061 -3.690 1.00 0.00 H new ATOM 0 HG SER A 35 10.718 -4.507 -4.402 1.00 0.00 H new ATOM 366 N SER A 36 12.665 -4.680 -2.609 1.00 0.00 N ATOM 367 CA SER A 36 14.116 -4.537 -2.544 1.00 0.00 C ATOM 368 C SER A 36 14.581 -4.124 -1.149 1.00 0.00 C ATOM 369 O SER A 36 15.622 -4.576 -0.672 1.00 0.00 O ATOM 370 CB SER A 36 14.590 -3.509 -3.573 1.00 0.00 C ATOM 371 OG SER A 36 15.830 -3.892 -4.144 1.00 0.00 O ATOM 0 H SER A 36 12.199 -3.976 -3.181 1.00 0.00 H new ATOM 0 HA SER A 36 14.554 -5.509 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.841 -3.404 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.691 -2.534 -3.097 1.00 0.00 H new ATOM 0 HG SER A 36 16.110 -3.219 -4.799 1.00 0.00 H new ATOM 377 N GLU A 37 13.813 -3.248 -0.504 1.00 0.00 N ATOM 378 CA GLU A 37 14.157 -2.761 0.828 1.00 0.00 C ATOM 379 C GLU A 37 14.061 -3.868 1.872 1.00 0.00 C ATOM 380 O GLU A 37 14.991 -4.085 2.648 1.00 0.00 O ATOM 381 CB GLU A 37 13.241 -1.599 1.218 1.00 0.00 C ATOM 382 CG GLU A 37 13.820 -0.231 0.895 1.00 0.00 C ATOM 383 CD GLU A 37 14.455 0.433 2.102 1.00 0.00 C ATOM 384 OE1 GLU A 37 14.779 -0.285 3.072 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.627 1.669 2.078 1.00 0.00 O ATOM 0 H GLU A 37 12.949 -2.862 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 37 15.190 -2.415 0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.287 -1.711 0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.034 -1.653 2.287 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.566 -0.333 0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.030 0.411 0.505 1.00 0.00 H new ATOM 392 N LEU A 38 12.928 -4.559 1.892 1.00 0.00 N ATOM 393 CA LEU A 38 12.712 -5.638 2.851 1.00 0.00 C ATOM 394 C LEU A 38 13.296 -6.955 2.347 1.00 0.00 C ATOM 395 O LEU A 38 13.548 -7.872 3.128 1.00 0.00 O ATOM 396 CB LEU A 38 11.218 -5.804 3.135 1.00 0.00 C ATOM 397 CG LEU A 38 10.629 -4.792 4.119 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.415 -3.447 3.441 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.322 -5.313 4.699 1.00 0.00 C ATOM 0 H LEU A 38 12.146 -4.393 1.258 1.00 0.00 H new ATOM 0 HA LEU A 38 13.226 -5.371 3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.674 -5.730 2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.047 -6.808 3.524 1.00 0.00 H new ATOM 0 HG LEU A 38 11.338 -4.654 4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.995 -2.741 4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.369 -3.068 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.727 -3.567 2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.916 -4.581 5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.608 -5.481 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.505 -6.251 5.223 1.00 0.00 H new ATOM 411 N GLY A 39 13.510 -7.044 1.038 1.00 0.00 N ATOM 412 CA GLY A 39 14.064 -8.253 0.458 1.00 0.00 C ATOM 413 C GLY A 39 13.074 -9.400 0.451 1.00 0.00 C ATOM 414 O GLY A 39 13.466 -10.566 0.497 1.00 0.00 O ATOM 0 H GLY A 39 13.310 -6.301 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.385 -8.048 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.952 -8.547 1.018 1.00 0.00 H new ATOM 418 N LEU A 40 11.788 -9.071 0.387 1.00 0.00 N ATOM 419 CA LEU A 40 10.742 -10.087 0.371 1.00 0.00 C ATOM 420 C LEU A 40 10.106 -10.190 -1.009 1.00 0.00 C ATOM 421 O LEU A 40 10.235 -9.285 -1.835 1.00 0.00 O ATOM 422 CB LEU A 40 9.662 -9.781 1.416 1.00 0.00 C ATOM 423 CG LEU A 40 9.505 -8.306 1.790 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.898 -7.522 0.636 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.649 -8.168 3.040 1.00 0.00 C ATOM 0 H LEU A 40 11.446 -8.111 0.345 1.00 0.00 H new ATOM 0 HA LEU A 40 11.208 -11.041 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.706 -10.147 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.887 -10.345 2.321 1.00 0.00 H new ATOM 0 HG LEU A 40 10.492 -7.894 1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.794 -6.475 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.547 -7.597 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.917 -7.931 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.545 -7.113 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.663 -8.595 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.124 -8.696 3.867 1.00 0.00 H new ATOM 437 N ASN A 41 9.413 -11.296 -1.250 1.00 0.00 N ATOM 438 CA ASN A 41 8.749 -11.518 -2.527 1.00 0.00 C ATOM 439 C ASN A 41 7.367 -10.868 -2.531 1.00 0.00 C ATOM 440 O ASN A 41 6.771 -10.640 -1.478 1.00 0.00 O ATOM 441 CB ASN A 41 8.640 -13.015 -2.828 1.00 0.00 C ATOM 442 CG ASN A 41 8.168 -13.817 -1.633 1.00 0.00 C ATOM 443 OD1 ASN A 41 8.956 -14.492 -0.969 1.00 0.00 O ATOM 444 ND2 ASN A 41 6.875 -13.747 -1.355 1.00 0.00 N ATOM 0 H ASN A 41 9.297 -12.053 -0.577 1.00 0.00 H new ATOM 0 HA ASN A 41 9.350 -11.056 -3.310 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.949 -13.166 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.612 -13.389 -3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.495 -14.265 -0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.259 -13.175 -1.933 1.00 0.00 H new ATOM 451 N GLU A 42 6.868 -10.566 -3.724 1.00 0.00 N ATOM 452 CA GLU A 42 5.560 -9.933 -3.883 1.00 0.00 C ATOM 453 C GLU A 42 4.480 -10.717 -3.150 1.00 0.00 C ATOM 454 O GLU A 42 3.490 -10.152 -2.688 1.00 0.00 O ATOM 455 CB GLU A 42 5.203 -9.837 -5.363 1.00 0.00 C ATOM 456 CG GLU A 42 3.984 -8.975 -5.643 1.00 0.00 C ATOM 457 CD GLU A 42 3.071 -9.579 -6.691 1.00 0.00 C ATOM 458 OE1 GLU A 42 2.543 -10.685 -6.453 1.00 0.00 O ATOM 459 OE2 GLU A 42 2.883 -8.946 -7.752 1.00 0.00 O ATOM 0 H GLU A 42 7.352 -10.750 -4.603 1.00 0.00 H new ATOM 0 HA GLU A 42 5.615 -8.933 -3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.056 -9.432 -5.908 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.024 -10.840 -5.750 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.425 -8.832 -4.718 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.309 -7.989 -5.975 1.00 0.00 H new ATOM 466 N ALA A 43 4.680 -12.024 -3.045 1.00 0.00 N ATOM 467 CA ALA A 43 3.718 -12.885 -2.362 1.00 0.00 C ATOM 468 C ALA A 43 3.539 -12.420 -0.922 1.00 0.00 C ATOM 469 O ALA A 43 2.440 -12.473 -0.369 1.00 0.00 O ATOM 470 CB ALA A 43 4.178 -14.335 -2.401 1.00 0.00 C ATOM 0 H ALA A 43 5.494 -12.511 -3.421 1.00 0.00 H new ATOM 0 HA ALA A 43 2.759 -12.819 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.449 -14.962 -1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.270 -14.660 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.145 -14.423 -1.906 1.00 0.00 H new ATOM 476 N GLN A 44 4.624 -11.927 -0.339 1.00 0.00 N ATOM 477 CA GLN A 44 4.600 -11.401 1.019 1.00 0.00 C ATOM 478 C GLN A 44 4.034 -9.990 1.000 1.00 0.00 C ATOM 479 O GLN A 44 3.439 -9.523 1.972 1.00 0.00 O ATOM 480 CB GLN A 44 6.012 -11.369 1.596 1.00 0.00 C ATOM 481 CG GLN A 44 6.482 -12.705 2.148 1.00 0.00 C ATOM 482 CD GLN A 44 6.547 -12.721 3.664 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.461 -13.302 4.250 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.576 -12.083 4.307 1.00 0.00 N ATOM 0 H GLN A 44 5.538 -11.881 -0.790 1.00 0.00 H new ATOM 0 HA GLN A 44 3.976 -12.045 1.639 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.704 -11.044 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.052 -10.624 2.391 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.808 -13.491 1.809 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.468 -12.934 1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.838 -11.615 3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.568 -12.061 5.327 1.00 0.00 H new ATOM 493 N ILE A 45 4.237 -9.323 -0.128 1.00 0.00 N ATOM 494 CA ILE A 45 3.770 -7.961 -0.326 1.00 0.00 C ATOM 495 C ILE A 45 2.243 -7.900 -0.328 1.00 0.00 C ATOM 496 O ILE A 45 1.653 -6.975 0.228 1.00 0.00 O ATOM 497 CB ILE A 45 4.322 -7.384 -1.648 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.847 -7.253 -1.567 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.685 -6.040 -1.969 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.317 -6.041 -0.790 1.00 0.00 C ATOM 0 H ILE A 45 4.731 -9.713 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 45 4.139 -7.358 0.504 1.00 0.00 H new ATOM 0 HB ILE A 45 4.069 -8.072 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.255 -8.151 -1.103 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.252 -7.204 -2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.093 -5.658 -2.905 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.606 -6.163 -2.067 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.899 -5.335 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.407 -6.017 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.940 -5.135 -1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.943 -6.097 0.232 1.00 0.00 H new ATOM 512 N LYS A 46 1.602 -8.893 -0.943 1.00 0.00 N ATOM 513 CA LYS A 46 0.144 -8.938 -0.991 1.00 0.00 C ATOM 514 C LYS A 46 -0.422 -8.908 0.423 1.00 0.00 C ATOM 515 O LYS A 46 -1.302 -8.108 0.740 1.00 0.00 O ATOM 516 CB LYS A 46 -0.331 -10.195 -1.724 1.00 0.00 C ATOM 517 CG LYS A 46 -1.464 -9.936 -2.703 1.00 0.00 C ATOM 518 CD LYS A 46 -2.468 -11.077 -2.710 1.00 0.00 C ATOM 519 CE LYS A 46 -3.852 -10.599 -3.119 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.139 -10.883 -4.553 1.00 0.00 N ATOM 0 H LYS A 46 2.066 -9.671 -1.411 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.215 -8.066 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.510 -10.632 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.657 -10.932 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.969 -9.007 -2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.057 -9.803 -3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.133 -11.854 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.516 -11.527 -1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.602 -11.085 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.934 -9.527 -2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.092 -10.541 -4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.439 -10.398 -5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.087 -11.908 -4.721 1.00 0.00 H new ATOM 534 N ILE A 47 0.118 -9.773 1.271 1.00 0.00 N ATOM 535 CA ILE A 47 -0.295 -9.845 2.668 1.00 0.00 C ATOM 536 C ILE A 47 0.153 -8.589 3.398 1.00 0.00 C ATOM 537 O ILE A 47 -0.570 -8.020 4.214 1.00 0.00 O ATOM 538 CB ILE A 47 0.329 -11.080 3.358 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.652 -12.253 3.336 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.760 -10.761 4.788 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.013 -13.600 3.511 1.00 0.00 C ATOM 0 H ILE A 47 0.847 -10.439 1.015 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.381 -9.930 2.703 1.00 0.00 H new ATOM 0 HB ILE A 47 1.222 -11.362 2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.389 -12.115 4.127 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.195 -12.245 2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.194 -11.651 5.244 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.501 -9.961 4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.107 -10.443 5.367 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.743 -14.385 3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.729 -13.759 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.532 -13.628 4.469 1.00 0.00 H new ATOM 553 N TRP A 48 1.369 -8.179 3.079 1.00 0.00 N ATOM 554 CA TRP A 48 1.986 -7.001 3.666 1.00 0.00 C ATOM 555 C TRP A 48 1.098 -5.786 3.466 1.00 0.00 C ATOM 556 O TRP A 48 0.789 -5.060 4.410 1.00 0.00 O ATOM 557 CB TRP A 48 3.344 -6.805 2.986 1.00 0.00 C ATOM 558 CG TRP A 48 4.151 -5.627 3.439 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.294 -5.664 4.178 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.912 -4.246 3.143 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.778 -4.394 4.355 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.948 -3.509 3.737 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.928 -3.561 2.440 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.029 -2.125 3.644 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.005 -2.188 2.347 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.050 -1.482 2.946 1.00 0.00 C ATOM 0 H TRP A 48 1.961 -8.658 2.400 1.00 0.00 H new ATOM 0 HA TRP A 48 2.120 -7.130 4.740 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.937 -7.706 3.142 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.179 -6.714 1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.752 -6.562 4.567 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.625 -4.151 4.868 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.115 -4.097 1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.837 -1.579 4.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.244 -1.649 1.802 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.084 -0.406 2.855 1.00 0.00 H new ATOM 577 N PHE A 49 0.676 -5.586 2.228 1.00 0.00 N ATOM 578 CA PHE A 49 -0.198 -4.469 1.898 1.00 0.00 C ATOM 579 C PHE A 49 -1.579 -4.670 2.483 1.00 0.00 C ATOM 580 O PHE A 49 -2.181 -3.742 3.024 1.00 0.00 O ATOM 581 CB PHE A 49 -0.251 -4.244 0.391 1.00 0.00 C ATOM 582 CG PHE A 49 0.859 -3.345 -0.047 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.097 -3.869 -0.359 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.681 -1.975 -0.080 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.149 -3.043 -0.694 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.727 -1.139 -0.430 1.00 0.00 C ATOM 587 CZ PHE A 49 2.965 -1.678 -0.731 1.00 0.00 C ATOM 0 H PHE A 49 0.923 -6.180 1.436 1.00 0.00 H new ATOM 0 HA PHE A 49 0.218 -3.567 2.348 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.178 -5.200 -0.127 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.211 -3.806 0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.244 -4.939 -0.341 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.282 -1.553 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.115 -3.465 -0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.577 -0.070 -0.468 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.787 -1.029 -0.995 1.00 0.00 H new ATOM 597 N GLN A 50 -2.078 -5.889 2.371 1.00 0.00 N ATOM 598 CA GLN A 50 -3.389 -6.212 2.892 1.00 0.00 C ATOM 599 C GLN A 50 -3.421 -6.036 4.408 1.00 0.00 C ATOM 600 O GLN A 50 -4.455 -5.694 4.981 1.00 0.00 O ATOM 601 CB GLN A 50 -3.772 -7.646 2.523 1.00 0.00 C ATOM 602 CG GLN A 50 -4.418 -7.781 1.152 1.00 0.00 C ATOM 603 CD GLN A 50 -3.703 -6.979 0.080 1.00 0.00 C ATOM 604 OE1 GLN A 50 -3.563 -5.761 0.188 1.00 0.00 O ATOM 605 NE2 GLN A 50 -3.247 -7.663 -0.964 1.00 0.00 N ATOM 0 H GLN A 50 -1.594 -6.668 1.924 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.112 -5.529 2.445 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.878 -8.269 2.555 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.458 -8.033 3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.431 -8.832 0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.456 -7.454 1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.385 -8.672 -1.012 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.759 -7.179 -1.717 1.00 0.00 H new ATOM 614 N ASN A 51 -2.278 -6.270 5.053 1.00 0.00 N ATOM 615 CA ASN A 51 -2.181 -6.134 6.502 1.00 0.00 C ATOM 616 C ASN A 51 -2.206 -4.665 6.911 1.00 0.00 C ATOM 617 O ASN A 51 -2.858 -4.293 7.886 1.00 0.00 O ATOM 618 CB ASN A 51 -0.900 -6.799 7.014 1.00 0.00 C ATOM 619 CG ASN A 51 -1.156 -8.176 7.596 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.591 -8.540 8.628 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.012 -8.948 6.937 1.00 0.00 N ATOM 0 H ASN A 51 -1.411 -6.553 4.596 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.042 -6.632 6.949 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.184 -6.881 6.196 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.444 -6.165 7.774 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.225 -9.884 7.282 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.457 -8.605 6.086 1.00 0.00 H new ATOM 628 N LYS A 52 -1.492 -3.835 6.157 1.00 0.00 N ATOM 629 CA LYS A 52 -1.433 -2.405 6.440 1.00 0.00 C ATOM 630 C LYS A 52 -2.752 -1.727 6.084 1.00 0.00 C ATOM 631 O LYS A 52 -3.153 -0.753 6.723 1.00 0.00 O ATOM 632 CB LYS A 52 -0.284 -1.759 5.661 1.00 0.00 C ATOM 633 CG LYS A 52 0.880 -1.329 6.538 1.00 0.00 C ATOM 634 CD LYS A 52 2.105 -0.979 5.708 1.00 0.00 C ATOM 635 CE LYS A 52 2.806 0.262 6.239 1.00 0.00 C ATOM 636 NZ LYS A 52 2.930 1.318 5.195 1.00 0.00 N ATOM 0 H LYS A 52 -0.947 -4.128 5.346 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.256 -2.275 7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.077 -2.464 4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.664 -0.890 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.586 -0.467 7.137 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.128 -2.131 7.234 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.799 -1.819 5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.808 -0.815 4.672 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.251 0.656 7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.798 -0.008 6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.413 2.147 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.481 0.950 4.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.983 1.594 4.866 1.00 0.00 H new