USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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= -0.271 X(o=-0.27,f=-0.27) USER MOD Single : A 33 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.3!) USER MOD Single : A 35 SER OG : rot -44:sc= 0.672 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -6.67! C(o=-6.7!,f=-3.1!) USER MOD Single : A 44 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.15) 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 X(o=0,f=-0.14) USER MOD Single : A 52 LYS NZ :NH3+ -163:sc= -0.0207 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.461 1.335 -7.353 1.00 0.00 N ATOM 231 CA ARG A 29 5.631 2.178 -7.130 1.00 0.00 C ATOM 232 C ARG A 29 6.397 1.749 -5.883 1.00 0.00 C ATOM 233 O ARG A 29 7.617 1.591 -5.917 1.00 0.00 O ATOM 234 CB ARG A 29 5.209 3.643 -7.005 1.00 0.00 C ATOM 235 CG ARG A 29 6.147 4.610 -7.712 1.00 0.00 C ATOM 236 CD ARG A 29 7.561 4.515 -7.164 1.00 0.00 C ATOM 237 NE ARG A 29 8.233 5.812 -7.154 1.00 0.00 N ATOM 238 CZ ARG A 29 8.658 6.435 -8.250 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.486 5.883 -9.446 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.258 7.613 -8.152 1.00 0.00 N ATOM 0 HA ARG A 29 6.293 2.064 -7.989 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.205 3.759 -7.414 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.156 3.908 -5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.155 4.395 -8.781 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.778 5.629 -7.594 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.531 4.115 -6.151 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.137 3.813 -7.767 1.00 0.00 H new ATOM 0 HE ARG A 29 8.385 6.267 -6.254 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.026 4.976 -9.528 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.814 6.366 -10.282 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.394 8.042 -7.236 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.584 8.091 -8.992 1.00 0.00 H new ATOM 254 N ARG A 30 5.676 1.568 -4.782 1.00 0.00 N ATOM 255 CA ARG A 30 6.296 1.163 -3.523 1.00 0.00 C ATOM 256 C ARG A 30 6.564 -0.338 -3.489 1.00 0.00 C ATOM 257 O ARG A 30 7.451 -0.800 -2.774 1.00 0.00 O ATOM 258 CB ARG A 30 5.411 1.558 -2.336 1.00 0.00 C ATOM 259 CG ARG A 30 5.871 2.824 -1.630 1.00 0.00 C ATOM 260 CD ARG A 30 6.081 2.591 -0.143 1.00 0.00 C ATOM 261 NE ARG A 30 5.688 3.751 0.654 1.00 0.00 N ATOM 262 CZ ARG A 30 6.444 4.835 0.808 1.00 0.00 C ATOM 263 NH1 ARG A 30 7.632 4.913 0.222 1.00 0.00 N ATOM 264 NH2 ARG A 30 6.011 5.845 1.551 1.00 0.00 N ATOM 0 H ARG A 30 4.665 1.694 -4.734 1.00 0.00 H new ATOM 0 HA ARG A 30 7.251 1.682 -3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.388 1.698 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.392 0.738 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.801 3.174 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.131 3.611 -1.775 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.504 1.722 0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.130 2.362 0.043 1.00 0.00 H new ATOM 0 HE ARG A 30 4.781 3.728 1.120 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.970 4.139 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.207 5.747 0.344 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.099 5.790 2.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.590 6.676 1.669 1.00 0.00 H new ATOM 278 N ARG A 31 5.791 -1.098 -4.257 1.00 0.00 N ATOM 279 CA ARG A 31 5.949 -2.547 -4.299 1.00 0.00 C ATOM 280 C ARG A 31 7.334 -2.937 -4.803 1.00 0.00 C ATOM 281 O ARG A 31 7.964 -3.849 -4.270 1.00 0.00 O ATOM 282 CB ARG A 31 4.875 -3.173 -5.190 1.00 0.00 C ATOM 283 CG ARG A 31 3.531 -3.338 -4.502 1.00 0.00 C ATOM 284 CD ARG A 31 2.444 -3.737 -5.489 1.00 0.00 C ATOM 285 NE ARG A 31 2.430 -5.177 -5.735 1.00 0.00 N ATOM 286 CZ ARG A 31 1.487 -5.799 -6.437 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.483 -5.112 -6.968 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.548 -7.113 -6.612 1.00 0.00 N ATOM 0 H ARG A 31 5.050 -0.736 -4.858 1.00 0.00 H new ATOM 0 HA ARG A 31 5.837 -2.925 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.745 -2.554 -6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.221 -4.149 -5.530 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.611 -4.095 -3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.255 -2.404 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.473 -3.425 -5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.598 -3.210 -6.431 1.00 0.00 H new ATOM 0 HE ARG A 31 3.188 -5.738 -5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.432 -4.102 -6.839 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.237 -5.595 -7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.318 -7.646 -6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.825 -7.590 -7.150 1.00 0.00 H new ATOM 302 N GLN A 32 7.799 -2.244 -5.834 1.00 0.00 N ATOM 303 CA GLN A 32 9.109 -2.524 -6.411 1.00 0.00 C ATOM 304 C GLN A 32 10.226 -2.166 -5.436 1.00 0.00 C ATOM 305 O GLN A 32 11.180 -2.925 -5.264 1.00 0.00 O ATOM 306 CB GLN A 32 9.289 -1.747 -7.717 1.00 0.00 C ATOM 307 CG GLN A 32 8.651 -2.422 -8.920 1.00 0.00 C ATOM 308 CD GLN A 32 9.266 -3.774 -9.224 1.00 0.00 C ATOM 309 OE1 GLN A 32 10.466 -3.880 -9.479 1.00 0.00 O ATOM 310 NE2 GLN A 32 8.445 -4.818 -9.198 1.00 0.00 N ATOM 0 H GLN A 32 7.290 -1.485 -6.288 1.00 0.00 H new ATOM 0 HA GLN A 32 9.164 -3.593 -6.618 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.860 -0.752 -7.600 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.354 -1.615 -7.908 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.583 -2.545 -8.739 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.754 -1.776 -9.792 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.457 -4.685 -8.982 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.803 -5.753 -9.394 1.00 0.00 H new ATOM 319 N GLN A 33 10.107 -1.001 -4.808 1.00 0.00 N ATOM 320 CA GLN A 33 11.112 -0.536 -3.858 1.00 0.00 C ATOM 321 C GLN A 33 11.012 -1.271 -2.524 1.00 0.00 C ATOM 322 O GLN A 33 12.026 -1.552 -1.888 1.00 0.00 O ATOM 323 CB GLN A 33 10.968 0.970 -3.630 1.00 0.00 C ATOM 324 CG GLN A 33 11.124 1.796 -4.897 1.00 0.00 C ATOM 325 CD GLN A 33 12.144 2.907 -4.749 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.115 2.778 -4.003 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.927 4.009 -5.458 1.00 0.00 N ATOM 0 H GLN A 33 9.324 -0.361 -4.940 1.00 0.00 H new ATOM 0 HA GLN A 33 12.091 -0.748 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.990 1.171 -3.194 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.713 1.292 -2.903 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.421 1.143 -5.717 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.160 2.227 -5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.109 4.073 -6.064 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.578 4.791 -5.397 1.00 0.00 H new ATOM 336 N LEU A 34 9.789 -1.573 -2.099 1.00 0.00 N ATOM 337 CA LEU A 34 9.577 -2.266 -0.832 1.00 0.00 C ATOM 338 C LEU A 34 10.177 -3.664 -0.864 1.00 0.00 C ATOM 339 O LEU A 34 10.775 -4.115 0.113 1.00 0.00 O ATOM 340 CB LEU A 34 8.084 -2.347 -0.507 1.00 0.00 C ATOM 341 CG LEU A 34 7.483 -1.091 0.133 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.066 -1.365 0.602 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.344 -0.614 1.295 1.00 0.00 C ATOM 0 H LEU A 34 8.934 -1.351 -2.609 1.00 0.00 H new ATOM 0 HA LEU A 34 10.080 -1.694 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.540 -2.562 -1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.920 -3.190 0.164 1.00 0.00 H new ATOM 0 HG LEU A 34 7.456 -0.302 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.652 -0.464 1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.452 -1.659 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.075 -2.169 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.899 0.279 1.735 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.404 -1.399 2.049 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.345 -0.380 0.934 1.00 0.00 H new ATOM 355 N SER A 35 10.018 -4.347 -1.991 1.00 0.00 N ATOM 356 CA SER A 35 10.551 -5.694 -2.141 1.00 0.00 C ATOM 357 C SER A 35 12.061 -5.704 -1.919 1.00 0.00 C ATOM 358 O SER A 35 12.582 -6.520 -1.160 1.00 0.00 O ATOM 359 CB SER A 35 10.224 -6.243 -3.531 1.00 0.00 C ATOM 360 OG SER A 35 10.811 -5.446 -4.546 1.00 0.00 O ATOM 0 H SER A 35 9.526 -3.992 -2.811 1.00 0.00 H new ATOM 0 HA SER A 35 10.085 -6.331 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.585 -7.268 -3.615 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.143 -6.274 -3.668 1.00 0.00 H new ATOM 0 HG SER A 35 10.680 -4.498 -4.334 1.00 0.00 H new ATOM 366 N SER A 36 12.756 -4.792 -2.592 1.00 0.00 N ATOM 367 CA SER A 36 14.208 -4.690 -2.476 1.00 0.00 C ATOM 368 C SER A 36 14.630 -4.204 -1.091 1.00 0.00 C ATOM 369 O SER A 36 15.620 -4.677 -0.534 1.00 0.00 O ATOM 370 CB SER A 36 14.758 -3.745 -3.546 1.00 0.00 C ATOM 371 OG SER A 36 15.112 -4.454 -4.721 1.00 0.00 O ATOM 0 H SER A 36 12.336 -4.111 -3.225 1.00 0.00 H new ATOM 0 HA SER A 36 14.621 -5.688 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.011 -2.988 -3.786 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.631 -3.220 -3.158 1.00 0.00 H new ATOM 0 HG SER A 36 15.459 -3.827 -5.389 1.00 0.00 H new ATOM 377 N GLU A 37 13.882 -3.248 -0.547 1.00 0.00 N ATOM 378 CA GLU A 37 14.191 -2.689 0.767 1.00 0.00 C ATOM 379 C GLU A 37 14.010 -3.725 1.872 1.00 0.00 C ATOM 380 O GLU A 37 14.881 -3.894 2.725 1.00 0.00 O ATOM 381 CB GLU A 37 13.309 -1.469 1.045 1.00 0.00 C ATOM 382 CG GLU A 37 14.087 -0.166 1.143 1.00 0.00 C ATOM 383 CD GLU A 37 13.996 0.469 2.517 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.898 0.938 2.883 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.023 0.496 3.228 1.00 0.00 O ATOM 0 H GLU A 37 13.059 -2.844 -0.994 1.00 0.00 H new ATOM 0 HA GLU A 37 15.237 -2.383 0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.566 -1.380 0.253 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.765 -1.629 1.976 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.134 -0.354 0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.710 0.534 0.398 1.00 0.00 H new ATOM 392 N LEU A 38 12.873 -4.411 1.856 1.00 0.00 N ATOM 393 CA LEU A 38 12.580 -5.423 2.865 1.00 0.00 C ATOM 394 C LEU A 38 13.188 -6.772 2.490 1.00 0.00 C ATOM 395 O LEU A 38 13.383 -7.634 3.348 1.00 0.00 O ATOM 396 CB LEU A 38 11.069 -5.564 3.052 1.00 0.00 C ATOM 397 CG LEU A 38 10.406 -4.426 3.834 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.660 -3.494 2.892 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.464 -4.983 4.892 1.00 0.00 C ATOM 0 H LEU A 38 12.140 -4.286 1.157 1.00 0.00 H new ATOM 0 HA LEU A 38 13.028 -5.098 3.804 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.601 -5.631 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.868 -6.504 3.566 1.00 0.00 H new ATOM 0 HG LEU A 38 11.186 -3.854 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.196 -2.692 3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.359 -3.068 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.890 -4.053 2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.002 -4.160 5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.689 -5.580 4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.025 -5.609 5.586 1.00 0.00 H new ATOM 411 N GLY A 39 13.490 -6.951 1.208 1.00 0.00 N ATOM 412 CA GLY A 39 14.074 -8.199 0.753 1.00 0.00 C ATOM 413 C GLY A 39 13.081 -9.344 0.759 1.00 0.00 C ATOM 414 O GLY A 39 13.463 -10.506 0.898 1.00 0.00 O ATOM 0 H GLY A 39 13.341 -6.255 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.464 -8.067 -0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.920 -8.454 1.391 1.00 0.00 H new ATOM 418 N LEU A 40 11.802 -9.018 0.607 1.00 0.00 N ATOM 419 CA LEU A 40 10.751 -10.030 0.595 1.00 0.00 C ATOM 420 C LEU A 40 10.152 -10.172 -0.798 1.00 0.00 C ATOM 421 O LEU A 40 10.328 -9.304 -1.653 1.00 0.00 O ATOM 422 CB LEU A 40 9.647 -9.678 1.597 1.00 0.00 C ATOM 423 CG LEU A 40 9.462 -8.185 1.871 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.904 -7.483 0.643 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.550 -7.972 3.071 1.00 0.00 C ATOM 0 H LEU A 40 11.468 -8.061 0.490 1.00 0.00 H new ATOM 0 HA LEU A 40 11.201 -10.980 0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.704 -10.082 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.863 -10.179 2.541 1.00 0.00 H new ATOM 0 HG LEU A 40 10.436 -7.753 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.779 -6.421 0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.594 -7.607 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.939 -7.917 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.430 -6.904 3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.576 -8.418 2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.991 -8.441 3.951 1.00 0.00 H new ATOM 437 N ASN A 41 9.440 -11.272 -1.018 1.00 0.00 N ATOM 438 CA ASN A 41 8.810 -11.526 -2.306 1.00 0.00 C ATOM 439 C ASN A 41 7.435 -10.865 -2.372 1.00 0.00 C ATOM 440 O ASN A 41 6.812 -10.598 -1.344 1.00 0.00 O ATOM 441 CB ASN A 41 8.695 -13.031 -2.563 1.00 0.00 C ATOM 442 CG ASN A 41 8.160 -13.788 -1.366 1.00 0.00 C ATOM 443 OD1 ASN A 41 8.918 -14.389 -0.604 1.00 0.00 O ATOM 444 ND2 ASN A 41 6.846 -13.762 -1.197 1.00 0.00 N ATOM 0 H ASN A 41 9.286 -12.001 -0.321 1.00 0.00 H new ATOM 0 HA ASN A 41 9.437 -11.092 -3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.040 -13.201 -3.418 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.675 -13.426 -2.829 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.423 -14.253 -0.409 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.257 -13.250 -1.854 1.00 0.00 H new ATOM 451 N GLU A 42 6.976 -10.595 -3.588 1.00 0.00 N ATOM 452 CA GLU A 42 5.681 -9.954 -3.805 1.00 0.00 C ATOM 453 C GLU A 42 4.562 -10.733 -3.126 1.00 0.00 C ATOM 454 O GLU A 42 3.557 -10.160 -2.705 1.00 0.00 O ATOM 455 CB GLU A 42 5.395 -9.850 -5.300 1.00 0.00 C ATOM 456 CG GLU A 42 6.483 -9.133 -6.082 1.00 0.00 C ATOM 457 CD GLU A 42 6.826 -9.835 -7.381 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.900 -11.082 -7.381 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.022 -9.138 -8.399 1.00 0.00 O ATOM 0 H GLU A 42 7.484 -10.811 -4.446 1.00 0.00 H new ATOM 0 HA GLU A 42 5.722 -8.956 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.268 -10.853 -5.707 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.450 -9.326 -5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.159 -8.115 -6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.379 -9.059 -5.466 1.00 0.00 H new ATOM 466 N ALA A 43 4.739 -12.043 -3.020 1.00 0.00 N ATOM 467 CA ALA A 43 3.736 -12.893 -2.384 1.00 0.00 C ATOM 468 C ALA A 43 3.501 -12.430 -0.952 1.00 0.00 C ATOM 469 O ALA A 43 2.379 -12.468 -0.448 1.00 0.00 O ATOM 470 CB ALA A 43 4.175 -14.349 -2.411 1.00 0.00 C ATOM 0 H ALA A 43 5.561 -12.540 -3.363 1.00 0.00 H new ATOM 0 HA ALA A 43 2.801 -12.812 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.415 -14.967 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.307 -14.670 -3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.118 -14.455 -1.875 1.00 0.00 H new ATOM 476 N GLN A 44 4.567 -11.953 -0.321 1.00 0.00 N ATOM 477 CA GLN A 44 4.492 -11.429 1.036 1.00 0.00 C ATOM 478 C GLN A 44 3.955 -10.005 0.992 1.00 0.00 C ATOM 479 O GLN A 44 3.335 -9.523 1.939 1.00 0.00 O ATOM 480 CB GLN A 44 5.877 -11.429 1.675 1.00 0.00 C ATOM 481 CG GLN A 44 6.312 -12.787 2.200 1.00 0.00 C ATOM 482 CD GLN A 44 5.427 -13.291 3.321 1.00 0.00 C ATOM 483 OE1 GLN A 44 4.944 -14.423 3.286 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.209 -12.451 4.327 1.00 0.00 N ATOM 0 H GLN A 44 5.500 -11.919 -0.732 1.00 0.00 H new ATOM 0 HA GLN A 44 3.828 -12.059 1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.605 -11.084 0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.888 -10.712 2.496 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.302 -13.508 1.383 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.340 -12.722 2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.629 -11.522 4.316 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.621 -12.735 5.111 1.00 0.00 H new ATOM 493 N ILE A 45 4.216 -9.345 -0.131 1.00 0.00 N ATOM 494 CA ILE A 45 3.786 -7.973 -0.350 1.00 0.00 C ATOM 495 C ILE A 45 2.261 -7.880 -0.410 1.00 0.00 C ATOM 496 O ILE A 45 1.669 -6.941 0.124 1.00 0.00 O ATOM 497 CB ILE A 45 4.398 -7.417 -1.658 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.916 -7.273 -1.506 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.774 -6.084 -2.043 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.336 -6.104 -0.640 1.00 0.00 C ATOM 0 H ILE A 45 4.732 -9.748 -0.914 1.00 0.00 H new ATOM 0 HA ILE A 45 4.137 -7.374 0.490 1.00 0.00 H new ATOM 0 HB ILE A 45 4.184 -8.125 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.318 -8.192 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.361 -7.159 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.228 -5.723 -2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.702 -6.214 -2.192 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.945 -5.359 -1.247 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.424 -6.068 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.966 -5.176 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.921 -6.225 0.361 1.00 0.00 H new ATOM 512 N LYS A 46 1.623 -8.861 -1.046 1.00 0.00 N ATOM 513 CA LYS A 46 0.166 -8.876 -1.148 1.00 0.00 C ATOM 514 C LYS A 46 -0.449 -8.840 0.246 1.00 0.00 C ATOM 515 O LYS A 46 -1.327 -8.027 0.535 1.00 0.00 O ATOM 516 CB LYS A 46 -0.305 -10.122 -1.903 1.00 0.00 C ATOM 517 CG LYS A 46 -1.036 -9.807 -3.198 1.00 0.00 C ATOM 518 CD LYS A 46 -1.166 -11.040 -4.078 1.00 0.00 C ATOM 519 CE LYS A 46 -1.742 -10.692 -5.442 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.203 -10.970 -5.516 1.00 0.00 N ATOM 0 H LYS A 46 2.088 -9.650 -1.495 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.157 -7.995 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.558 -10.750 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.963 -10.702 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.027 -9.414 -2.971 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.500 -9.027 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.188 -11.504 -4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.807 -11.773 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.562 -9.638 -5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.224 -11.265 -6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.557 -10.719 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.373 -11.981 -5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.701 -10.404 -4.799 1.00 0.00 H new ATOM 534 N ILE A 47 0.045 -9.717 1.109 1.00 0.00 N ATOM 535 CA ILE A 47 -0.414 -9.792 2.490 1.00 0.00 C ATOM 536 C ILE A 47 0.027 -8.550 3.248 1.00 0.00 C ATOM 537 O ILE A 47 -0.707 -7.999 4.067 1.00 0.00 O ATOM 538 CB ILE A 47 0.169 -11.040 3.188 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.807 -12.213 3.085 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.511 -10.753 4.648 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.901 -12.800 1.693 1.00 0.00 C ATOM 0 H ILE A 47 0.771 -10.393 0.874 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.502 -9.859 2.487 1.00 0.00 H new ATOM 0 HB ILE A 47 1.094 -11.308 2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.499 -12.994 3.780 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.797 -11.880 3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.919 -11.652 5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.249 -9.953 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.391 -10.449 5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.611 -13.627 1.694 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.239 -12.033 0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.079 -13.164 1.384 1.00 0.00 H new ATOM 553 N TRP A 48 1.248 -8.139 2.962 1.00 0.00 N ATOM 554 CA TRP A 48 1.858 -6.979 3.590 1.00 0.00 C ATOM 555 C TRP A 48 1.019 -5.734 3.354 1.00 0.00 C ATOM 556 O TRP A 48 0.693 -5.002 4.287 1.00 0.00 O ATOM 557 CB TRP A 48 3.260 -6.813 2.995 1.00 0.00 C ATOM 558 CG TRP A 48 4.066 -5.660 3.511 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.158 -5.732 4.322 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.880 -4.271 3.216 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.660 -4.475 4.543 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.893 -3.564 3.884 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.960 -3.555 2.458 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.012 -2.182 3.813 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.077 -2.182 2.386 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.097 -1.510 3.059 1.00 0.00 C ATOM 0 H TRP A 48 1.850 -8.603 2.282 1.00 0.00 H new ATOM 0 HA TRP A 48 1.921 -7.122 4.669 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.820 -7.731 3.176 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.163 -6.707 1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.568 -6.644 4.730 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.479 -4.257 5.111 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.166 -4.066 1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.800 -1.660 4.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.367 -1.619 1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.163 -0.435 2.981 1.00 0.00 H new ATOM 577 N PHE A 49 0.668 -5.506 2.098 1.00 0.00 N ATOM 578 CA PHE A 49 -0.142 -4.350 1.737 1.00 0.00 C ATOM 579 C PHE A 49 -1.562 -4.486 2.249 1.00 0.00 C ATOM 580 O PHE A 49 -2.141 -3.531 2.765 1.00 0.00 O ATOM 581 CB PHE A 49 -0.107 -4.110 0.229 1.00 0.00 C ATOM 582 CG PHE A 49 1.066 -3.262 -0.145 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.295 -3.840 -0.391 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.952 -1.884 -0.186 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.400 -3.063 -0.668 1.00 0.00 C ATOM 586 CE2 PHE A 49 2.053 -1.096 -0.478 1.00 0.00 C ATOM 587 CZ PHE A 49 3.280 -1.692 -0.713 1.00 0.00 C ATOM 0 H PHE A 49 0.929 -6.103 1.313 1.00 0.00 H new ATOM 0 HA PHE A 49 0.290 -3.474 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.054 -5.064 -0.295 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.029 -3.624 -0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.393 -4.915 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.003 -1.419 0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.357 -3.529 -0.849 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.955 -0.021 -0.522 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.144 -1.081 -0.932 1.00 0.00 H new ATOM 597 N GLN A 50 -2.119 -5.676 2.104 1.00 0.00 N ATOM 598 CA GLN A 50 -3.474 -5.926 2.555 1.00 0.00 C ATOM 599 C GLN A 50 -3.553 -5.908 4.080 1.00 0.00 C ATOM 600 O GLN A 50 -4.582 -5.545 4.651 1.00 0.00 O ATOM 601 CB GLN A 50 -3.978 -7.267 2.017 1.00 0.00 C ATOM 602 CG GLN A 50 -4.180 -7.280 0.510 1.00 0.00 C ATOM 603 CD GLN A 50 -5.626 -7.513 0.116 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.324 -6.589 -0.300 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.082 -8.754 0.247 1.00 0.00 N ATOM 0 H GLN A 50 -1.656 -6.479 1.680 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.111 -5.130 2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.267 -8.048 2.287 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.922 -7.513 2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.843 -6.331 0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.558 -8.060 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.467 -9.489 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.047 -8.972 -0.002 1.00 0.00 H new ATOM 614 N ASN A 51 -2.465 -6.309 4.737 1.00 0.00 N ATOM 615 CA ASN A 51 -2.425 -6.343 6.195 1.00 0.00 C ATOM 616 C ASN A 51 -2.268 -4.941 6.776 1.00 0.00 C ATOM 617 O ASN A 51 -2.819 -4.632 7.833 1.00 0.00 O ATOM 618 CB ASN A 51 -1.278 -7.236 6.673 1.00 0.00 C ATOM 619 CG ASN A 51 -1.296 -7.445 8.175 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.781 -6.623 8.934 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.891 -8.549 8.612 1.00 0.00 N ATOM 0 H ASN A 51 -1.604 -6.613 4.283 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.371 -6.754 6.546 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.341 -8.203 6.174 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.327 -6.789 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.934 -8.743 9.612 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.305 -9.203 7.947 1.00 0.00 H new ATOM 628 N LYS A 52 -1.510 -4.097 6.083 1.00 0.00 N ATOM 629 CA LYS A 52 -1.281 -2.729 6.536 1.00 0.00 C ATOM 630 C LYS A 52 -2.601 -1.979 6.699 1.00 0.00 C ATOM 631 O LYS A 52 -2.728 -1.106 7.558 1.00 0.00 O ATOM 632 CB LYS A 52 -0.373 -1.988 5.554 1.00 0.00 C ATOM 633 CG LYS A 52 0.840 -1.350 6.212 1.00 0.00 C ATOM 634 CD LYS A 52 1.629 -0.504 5.227 1.00 0.00 C ATOM 635 CE LYS A 52 2.637 0.385 5.938 1.00 0.00 C ATOM 636 NZ LYS A 52 1.972 1.471 6.710 1.00 0.00 N ATOM 0 H LYS A 52 -1.045 -4.335 5.207 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.790 -2.773 7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.036 -2.685 4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.952 -1.214 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.517 -0.730 7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.484 -2.128 6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.148 -1.154 4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.944 0.113 4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.243 -0.220 6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.315 0.823 5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.667 2.211 6.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.203 1.880 6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.581 1.081 7.591 1.00 0.00 H new