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= -0.38 K(o=-0.38,f=-0.89) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 39:sc= 1.16 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.34 K(o=-1.3,f=-2) USER MOD Single : A 44 GLN : amide:sc= -0.525 X(o=-0.53,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= -0.884 X(o=-0.88,f=-0.43) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.632 1.605 -7.149 1.00 0.00 N ATOM 231 CA ARG A 29 5.898 2.311 -6.981 1.00 0.00 C ATOM 232 C ARG A 29 6.644 1.822 -5.744 1.00 0.00 C ATOM 233 O ARG A 29 7.834 1.512 -5.807 1.00 0.00 O ATOM 234 CB ARG A 29 5.655 3.820 -6.885 1.00 0.00 C ATOM 235 CG ARG A 29 6.267 4.607 -8.034 1.00 0.00 C ATOM 236 CD ARG A 29 5.207 5.335 -8.846 1.00 0.00 C ATOM 237 NE ARG A 29 5.451 5.233 -10.283 1.00 0.00 N ATOM 238 CZ ARG A 29 4.870 6.013 -11.191 1.00 0.00 C ATOM 239 NH1 ARG A 29 4.011 6.954 -10.815 1.00 0.00 N ATOM 240 NH2 ARG A 29 5.147 5.853 -12.477 1.00 0.00 N ATOM 0 HA ARG A 29 6.516 2.103 -7.854 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.581 4.006 -6.859 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.065 4.187 -5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.983 5.329 -7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.822 3.930 -8.684 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.226 4.921 -8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.186 6.385 -8.556 1.00 0.00 H new ATOM 0 HE ARG A 29 6.105 4.522 -10.609 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.794 7.081 -9.826 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.568 7.549 -11.515 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.806 5.132 -12.771 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.701 6.451 -13.173 1.00 0.00 H new ATOM 254 N ARG A 30 5.940 1.756 -4.623 1.00 0.00 N ATOM 255 CA ARG A 30 6.543 1.302 -3.373 1.00 0.00 C ATOM 256 C ARG A 30 6.618 -0.222 -3.319 1.00 0.00 C ATOM 257 O ARG A 30 7.441 -0.785 -2.600 1.00 0.00 O ATOM 258 CB ARG A 30 5.759 1.834 -2.172 1.00 0.00 C ATOM 259 CG ARG A 30 6.636 2.172 -0.976 1.00 0.00 C ATOM 260 CD ARG A 30 5.807 2.614 0.218 1.00 0.00 C ATOM 261 NE ARG A 30 5.938 4.046 0.475 1.00 0.00 N ATOM 262 CZ ARG A 30 5.088 4.746 1.222 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.045 4.151 1.788 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.282 6.045 1.403 1.00 0.00 N ATOM 0 H ARG A 30 4.955 2.009 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 30 7.559 1.695 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.210 2.726 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.020 1.091 -1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.232 1.301 -0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.334 2.964 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.759 2.372 0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.118 2.057 1.102 1.00 0.00 H new ATOM 0 HE ARG A 30 6.728 4.538 0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.892 3.152 1.651 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.397 4.693 2.360 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.082 6.506 0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.631 6.583 1.975 1.00 0.00 H new ATOM 278 N ARG A 31 5.751 -0.883 -4.082 1.00 0.00 N ATOM 279 CA ARG A 31 5.722 -2.341 -4.116 1.00 0.00 C ATOM 280 C ARG A 31 7.047 -2.903 -4.622 1.00 0.00 C ATOM 281 O ARG A 31 7.568 -3.875 -4.076 1.00 0.00 O ATOM 282 CB ARG A 31 4.574 -2.826 -5.007 1.00 0.00 C ATOM 283 CG ARG A 31 3.376 -3.342 -4.227 1.00 0.00 C ATOM 284 CD ARG A 31 2.146 -3.464 -5.111 1.00 0.00 C ATOM 285 NE ARG A 31 2.346 -4.419 -6.200 1.00 0.00 N ATOM 286 CZ ARG A 31 2.344 -5.740 -6.036 1.00 0.00 C ATOM 287 NH1 ARG A 31 2.155 -6.267 -4.832 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.532 -6.537 -7.079 1.00 0.00 N ATOM 0 H ARG A 31 5.061 -0.433 -4.683 1.00 0.00 H new ATOM 0 HA ARG A 31 5.563 -2.700 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.253 -2.007 -5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.941 -3.618 -5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.613 -4.314 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.163 -2.668 -3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.295 -3.777 -4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.900 -2.487 -5.527 1.00 0.00 H new ATOM 0 HE ARG A 31 2.496 -4.052 -7.140 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.010 -5.659 -4.026 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.155 -7.280 -4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.678 -6.138 -8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.531 -7.549 -6.954 1.00 0.00 H new ATOM 302 N GLN A 32 7.584 -2.287 -5.669 1.00 0.00 N ATOM 303 CA GLN A 32 8.848 -2.727 -6.250 1.00 0.00 C ATOM 304 C GLN A 32 10.018 -2.389 -5.331 1.00 0.00 C ATOM 305 O GLN A 32 10.953 -3.176 -5.184 1.00 0.00 O ATOM 306 CB GLN A 32 9.058 -2.079 -7.621 1.00 0.00 C ATOM 307 CG GLN A 32 8.338 -2.799 -8.750 1.00 0.00 C ATOM 308 CD GLN A 32 8.812 -4.228 -8.926 1.00 0.00 C ATOM 309 OE1 GLN A 32 8.289 -5.150 -8.298 1.00 0.00 O ATOM 310 NE2 GLN A 32 9.808 -4.420 -9.784 1.00 0.00 N ATOM 0 H GLN A 32 7.164 -1.482 -6.133 1.00 0.00 H new ATOM 0 HA GLN A 32 8.805 -3.810 -6.370 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.713 -1.046 -7.582 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.125 -2.051 -7.841 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.266 -2.797 -8.552 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.491 -2.252 -9.680 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.212 -3.627 -10.283 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.169 -5.360 -9.944 1.00 0.00 H new ATOM 319 N GLN A 33 9.960 -1.213 -4.717 1.00 0.00 N ATOM 320 CA GLN A 33 11.013 -0.767 -3.813 1.00 0.00 C ATOM 321 C GLN A 33 10.936 -1.503 -2.480 1.00 0.00 C ATOM 322 O GLN A 33 11.957 -1.762 -1.843 1.00 0.00 O ATOM 323 CB GLN A 33 10.906 0.740 -3.579 1.00 0.00 C ATOM 324 CG GLN A 33 10.999 1.562 -4.854 1.00 0.00 C ATOM 325 CD GLN A 33 11.573 2.945 -4.616 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.781 3.107 -4.448 1.00 0.00 O ATOM 327 NE2 GLN A 33 10.705 3.950 -4.601 1.00 0.00 N ATOM 0 H GLN A 33 9.193 -0.550 -4.829 1.00 0.00 H new ATOM 0 HA GLN A 33 11.973 -0.992 -4.277 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.958 0.956 -3.086 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.698 1.051 -2.898 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.621 1.034 -5.577 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.006 1.656 -5.295 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.712 3.768 -4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.032 4.904 -4.445 1.00 0.00 H new ATOM 336 N LEU A 34 9.719 -1.833 -2.064 1.00 0.00 N ATOM 337 CA LEU A 34 9.508 -2.536 -0.804 1.00 0.00 C ATOM 338 C LEU A 34 10.140 -3.922 -0.843 1.00 0.00 C ATOM 339 O LEU A 34 10.744 -4.365 0.133 1.00 0.00 O ATOM 340 CB LEU A 34 8.013 -2.657 -0.507 1.00 0.00 C ATOM 341 CG LEU A 34 7.407 -1.475 0.247 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.930 -1.715 0.514 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.155 -1.234 1.550 1.00 0.00 C ATOM 0 H LEU A 34 8.864 -1.625 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 34 9.985 -1.959 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.479 -2.779 -1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.846 -3.564 0.074 1.00 0.00 H new ATOM 0 HG LEU A 34 7.503 -0.584 -0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.514 -0.863 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.404 -1.838 -0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.811 -2.617 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.710 -0.388 2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.091 -2.124 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.201 -1.017 1.334 1.00 0.00 H new ATOM 355 N SER A 35 10.002 -4.600 -1.975 1.00 0.00 N ATOM 356 CA SER A 35 10.565 -5.933 -2.132 1.00 0.00 C ATOM 357 C SER A 35 12.083 -5.895 -1.988 1.00 0.00 C ATOM 358 O SER A 35 12.662 -6.631 -1.190 1.00 0.00 O ATOM 359 CB SER A 35 10.183 -6.515 -3.494 1.00 0.00 C ATOM 360 OG SER A 35 10.801 -7.773 -3.704 1.00 0.00 O ATOM 0 H SER A 35 9.507 -4.250 -2.795 1.00 0.00 H new ATOM 0 HA SER A 35 10.157 -6.571 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.100 -6.624 -3.555 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.479 -5.825 -4.284 1.00 0.00 H new ATOM 0 HG SER A 35 10.805 -8.280 -2.865 1.00 0.00 H new ATOM 366 N SER A 36 12.721 -5.031 -2.771 1.00 0.00 N ATOM 367 CA SER A 36 14.173 -4.890 -2.740 1.00 0.00 C ATOM 368 C SER A 36 14.648 -4.275 -1.425 1.00 0.00 C ATOM 369 O SER A 36 15.690 -4.655 -0.892 1.00 0.00 O ATOM 370 CB SER A 36 14.644 -4.030 -3.913 1.00 0.00 C ATOM 371 OG SER A 36 14.949 -4.831 -5.043 1.00 0.00 O ATOM 0 H SER A 36 12.254 -4.416 -3.437 1.00 0.00 H new ATOM 0 HA SER A 36 14.605 -5.887 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.869 -3.309 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.525 -3.460 -3.619 1.00 0.00 H new ATOM 0 HG SER A 36 15.246 -4.257 -5.780 1.00 0.00 H new ATOM 377 N GLU A 37 13.886 -3.311 -0.914 1.00 0.00 N ATOM 378 CA GLU A 37 14.242 -2.631 0.329 1.00 0.00 C ATOM 379 C GLU A 37 14.080 -3.546 1.537 1.00 0.00 C ATOM 380 O GLU A 37 15.009 -3.713 2.329 1.00 0.00 O ATOM 381 CB GLU A 37 13.381 -1.379 0.508 1.00 0.00 C ATOM 382 CG GLU A 37 13.850 -0.476 1.637 1.00 0.00 C ATOM 383 CD GLU A 37 13.740 0.996 1.290 1.00 0.00 C ATOM 384 OE1 GLU A 37 13.848 1.333 0.092 1.00 0.00 O ATOM 385 OE2 GLU A 37 13.545 1.811 2.216 1.00 0.00 O ATOM 0 H GLU A 37 13.019 -2.983 -1.341 1.00 0.00 H new ATOM 0 HA GLU A 37 15.292 -2.346 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.380 -0.812 -0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.351 -1.680 0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.259 -0.680 2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.886 -0.712 1.880 1.00 0.00 H new ATOM 392 N LEU A 38 12.898 -4.134 1.681 1.00 0.00 N ATOM 393 CA LEU A 38 12.623 -5.026 2.804 1.00 0.00 C ATOM 394 C LEU A 38 13.083 -6.451 2.508 1.00 0.00 C ATOM 395 O LEU A 38 13.125 -7.294 3.405 1.00 0.00 O ATOM 396 CB LEU A 38 11.128 -5.022 3.135 1.00 0.00 C ATOM 397 CG LEU A 38 10.652 -3.826 3.963 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.744 -2.544 3.149 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.229 -4.049 4.452 1.00 0.00 C ATOM 0 H LEU A 38 12.116 -4.011 1.037 1.00 0.00 H new ATOM 0 HA LEU A 38 13.183 -4.658 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.565 -5.046 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.889 -5.938 3.676 1.00 0.00 H new ATOM 0 HG LEU A 38 11.302 -3.728 4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.402 -1.704 3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.778 -2.377 2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.118 -2.631 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.907 -3.189 5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.565 -4.173 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.193 -4.945 5.072 1.00 0.00 H new ATOM 411 N GLY A 39 13.419 -6.722 1.250 1.00 0.00 N ATOM 412 CA GLY A 39 13.858 -8.052 0.877 1.00 0.00 C ATOM 413 C GLY A 39 12.723 -9.051 0.942 1.00 0.00 C ATOM 414 O GLY A 39 12.930 -10.223 1.258 1.00 0.00 O ATOM 0 H GLY A 39 13.395 -6.046 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.268 -8.031 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.662 -8.370 1.541 1.00 0.00 H new ATOM 418 N LEU A 40 11.517 -8.575 0.655 1.00 0.00 N ATOM 419 CA LEU A 40 10.329 -9.418 0.693 1.00 0.00 C ATOM 420 C LEU A 40 9.901 -9.841 -0.703 1.00 0.00 C ATOM 421 O LEU A 40 10.164 -9.150 -1.686 1.00 0.00 O ATOM 422 CB LEU A 40 9.173 -8.669 1.354 1.00 0.00 C ATOM 423 CG LEU A 40 8.939 -8.986 2.826 1.00 0.00 C ATOM 424 CD1 LEU A 40 7.796 -8.138 3.360 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.644 -10.468 3.008 1.00 0.00 C ATOM 0 H LEU A 40 11.336 -7.606 0.393 1.00 0.00 H new ATOM 0 HA LEU A 40 10.580 -10.308 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.354 -7.599 1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.259 -8.890 0.803 1.00 0.00 H new ATOM 0 HG LEU A 40 9.841 -8.749 3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.633 -8.369 4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.046 -7.082 3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.888 -8.354 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.479 -10.679 4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.752 -10.734 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.490 -11.054 2.649 1.00 0.00 H new ATOM 437 N ASN A 41 9.206 -10.967 -0.769 1.00 0.00 N ATOM 438 CA ASN A 41 8.696 -11.475 -2.030 1.00 0.00 C ATOM 439 C ASN A 41 7.330 -10.861 -2.306 1.00 0.00 C ATOM 440 O ASN A 41 6.568 -10.591 -1.378 1.00 0.00 O ATOM 441 CB ASN A 41 8.595 -13.002 -1.990 1.00 0.00 C ATOM 442 CG ASN A 41 8.050 -13.582 -3.281 1.00 0.00 C ATOM 443 OD1 ASN A 41 7.224 -14.495 -3.265 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.512 -13.055 -4.408 1.00 0.00 N ATOM 0 H ASN A 41 8.983 -11.547 0.040 1.00 0.00 H new ATOM 0 HA ASN A 41 9.383 -11.201 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.581 -13.423 -1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.951 -13.299 -1.162 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.183 -13.406 -5.307 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.196 -12.299 -4.375 1.00 0.00 H new ATOM 451 N GLU A 42 7.013 -10.641 -3.576 1.00 0.00 N ATOM 452 CA GLU A 42 5.726 -10.059 -3.943 1.00 0.00 C ATOM 453 C GLU A 42 4.594 -10.821 -3.262 1.00 0.00 C ATOM 454 O GLU A 42 3.565 -10.247 -2.905 1.00 0.00 O ATOM 455 CB GLU A 42 5.540 -10.091 -5.459 1.00 0.00 C ATOM 456 CG GLU A 42 6.621 -9.341 -6.221 1.00 0.00 C ATOM 457 CD GLU A 42 6.556 -9.588 -7.716 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.993 -10.625 -8.124 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.071 -8.743 -8.479 1.00 0.00 O ATOM 0 H GLU A 42 7.624 -10.855 -4.365 1.00 0.00 H new ATOM 0 HA GLU A 42 5.706 -9.021 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.525 -11.128 -5.793 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.569 -9.662 -5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.522 -8.273 -6.028 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.600 -9.643 -5.848 1.00 0.00 H new ATOM 466 N ALA A 43 4.804 -12.121 -3.077 1.00 0.00 N ATOM 467 CA ALA A 43 3.816 -12.976 -2.428 1.00 0.00 C ATOM 468 C ALA A 43 3.572 -12.517 -0.996 1.00 0.00 C ATOM 469 O ALA A 43 2.439 -12.522 -0.513 1.00 0.00 O ATOM 470 CB ALA A 43 4.273 -14.426 -2.449 1.00 0.00 C ATOM 0 H ALA A 43 5.652 -12.606 -3.369 1.00 0.00 H new ATOM 0 HA ALA A 43 2.879 -12.900 -2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.525 -15.050 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.401 -14.752 -3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.222 -14.516 -1.920 1.00 0.00 H new ATOM 476 N GLN A 44 4.643 -12.101 -0.329 1.00 0.00 N ATOM 477 CA GLN A 44 4.554 -11.611 1.041 1.00 0.00 C ATOM 478 C GLN A 44 4.009 -10.195 1.038 1.00 0.00 C ATOM 479 O GLN A 44 3.359 -9.753 1.985 1.00 0.00 O ATOM 480 CB GLN A 44 5.933 -11.623 1.694 1.00 0.00 C ATOM 481 CG GLN A 44 6.355 -12.987 2.214 1.00 0.00 C ATOM 482 CD GLN A 44 5.490 -13.464 3.365 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.015 -14.599 3.370 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.280 -12.595 4.348 1.00 0.00 N ATOM 0 H GLN A 44 5.586 -12.094 -0.717 1.00 0.00 H new ATOM 0 HA GLN A 44 3.887 -12.260 1.607 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.670 -11.277 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.939 -10.912 2.520 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.306 -13.713 1.402 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.394 -12.942 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.694 -11.664 4.303 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.705 -12.859 5.148 1.00 0.00 H new ATOM 493 N ILE A 45 4.295 -9.495 -0.048 1.00 0.00 N ATOM 494 CA ILE A 45 3.863 -8.124 -0.225 1.00 0.00 C ATOM 495 C ILE A 45 2.340 -8.035 -0.330 1.00 0.00 C ATOM 496 O ILE A 45 1.728 -7.119 0.218 1.00 0.00 O ATOM 497 CB ILE A 45 4.532 -7.514 -1.473 1.00 0.00 C ATOM 498 CG1 ILE A 45 6.040 -7.355 -1.214 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.891 -6.182 -1.844 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.490 -5.923 -1.018 1.00 0.00 C ATOM 0 H ILE A 45 4.834 -9.865 -0.831 1.00 0.00 H new ATOM 0 HA ILE A 45 4.169 -7.553 0.651 1.00 0.00 H new ATOM 0 HB ILE A 45 4.387 -8.185 -2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.308 -7.932 -0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.588 -7.784 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.383 -5.775 -2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.833 -6.334 -2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.999 -5.483 -1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.565 -5.901 -0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 45 6.257 -5.343 -1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.972 -5.493 -0.161 1.00 0.00 H new ATOM 512 N LYS A 46 1.726 -8.996 -1.018 1.00 0.00 N ATOM 513 CA LYS A 46 0.273 -9.011 -1.160 1.00 0.00 C ATOM 514 C LYS A 46 -0.377 -8.990 0.219 1.00 0.00 C ATOM 515 O LYS A 46 -1.270 -8.188 0.491 1.00 0.00 O ATOM 516 CB LYS A 46 -0.178 -10.251 -1.935 1.00 0.00 C ATOM 517 CG LYS A 46 -1.515 -10.076 -2.637 1.00 0.00 C ATOM 518 CD LYS A 46 -2.042 -11.399 -3.169 1.00 0.00 C ATOM 519 CE LYS A 46 -3.549 -11.510 -2.993 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.215 -12.028 -4.220 1.00 0.00 N ATOM 0 H LYS A 46 2.207 -9.767 -1.481 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.035 -8.126 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.581 -10.503 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.245 -11.094 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.238 -9.648 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.405 -9.369 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.790 -11.494 -4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.552 -12.222 -2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.769 -12.171 -2.154 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.958 -10.531 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.241 -12.089 -4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.027 -11.385 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.843 -12.973 -4.444 1.00 0.00 H new ATOM 534 N ILE A 47 0.110 -9.864 1.090 1.00 0.00 N ATOM 535 CA ILE A 47 -0.381 -9.948 2.462 1.00 0.00 C ATOM 536 C ILE A 47 0.034 -8.702 3.228 1.00 0.00 C ATOM 537 O ILE A 47 -0.724 -8.147 4.024 1.00 0.00 O ATOM 538 CB ILE A 47 0.202 -11.192 3.170 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.778 -12.363 3.081 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.554 -10.892 4.626 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.470 -13.325 1.953 1.00 0.00 C ATOM 0 H ILE A 47 0.850 -10.530 0.870 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.468 -10.028 2.438 1.00 0.00 H new ATOM 0 HB ILE A 47 1.124 -11.468 2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.768 -12.908 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.787 -11.973 2.949 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.961 -11.788 5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.295 -10.094 4.664 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.343 -10.579 5.160 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.205 -14.130 1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.509 -12.795 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.526 -13.744 2.094 1.00 0.00 H new ATOM 553 N TRP A 48 1.261 -8.290 2.967 1.00 0.00 N ATOM 554 CA TRP A 48 1.862 -7.124 3.594 1.00 0.00 C ATOM 555 C TRP A 48 0.997 -5.896 3.384 1.00 0.00 C ATOM 556 O TRP A 48 0.675 -5.176 4.330 1.00 0.00 O ATOM 557 CB TRP A 48 3.244 -6.930 2.962 1.00 0.00 C ATOM 558 CG TRP A 48 4.051 -5.774 3.466 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.166 -5.843 4.244 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.845 -4.384 3.184 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.664 -4.584 4.458 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.873 -3.675 3.826 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.898 -3.671 2.456 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.980 -2.291 3.760 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.003 -2.297 2.389 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.038 -1.620 3.037 1.00 0.00 C ATOM 0 H TRP A 48 1.878 -8.761 2.305 1.00 0.00 H new ATOM 0 HA TRP A 48 1.951 -7.271 4.670 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.821 -7.842 3.116 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.114 -6.813 1.886 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.594 -6.754 4.635 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.496 -4.363 5.005 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.093 -4.185 1.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.779 -1.766 4.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.272 -1.736 1.826 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.094 -0.544 2.964 1.00 0.00 H new ATOM 577 N PHE A 49 0.615 -5.670 2.139 1.00 0.00 N ATOM 578 CA PHE A 49 -0.225 -4.530 1.801 1.00 0.00 C ATOM 579 C PHE A 49 -1.627 -4.699 2.347 1.00 0.00 C ATOM 580 O PHE A 49 -2.215 -3.758 2.881 1.00 0.00 O ATOM 581 CB PHE A 49 -0.233 -4.284 0.295 1.00 0.00 C ATOM 582 CG PHE A 49 0.916 -3.415 -0.103 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.786 -2.040 -0.120 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.143 -3.977 -0.398 1.00 0.00 C ATOM 585 CE1 PHE A 49 1.869 -1.235 -0.421 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.226 -3.183 -0.710 1.00 0.00 C ATOM 587 CZ PHE A 49 3.092 -1.812 -0.718 1.00 0.00 C ATOM 0 H PHE A 49 0.871 -6.258 1.346 1.00 0.00 H new ATOM 0 HA PHE A 49 0.202 -3.646 2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.177 -5.235 -0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.171 -3.812 0.003 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.170 -1.590 0.104 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.255 -5.051 -0.384 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.761 -0.160 -0.424 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.178 -3.635 -0.948 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.940 -1.188 -0.956 1.00 0.00 H new ATOM 597 N GLN A 50 -2.160 -5.902 2.216 1.00 0.00 N ATOM 598 CA GLN A 50 -3.494 -6.181 2.704 1.00 0.00 C ATOM 599 C GLN A 50 -3.543 -6.067 4.226 1.00 0.00 C ATOM 600 O GLN A 50 -4.571 -5.700 4.796 1.00 0.00 O ATOM 601 CB GLN A 50 -3.947 -7.575 2.264 1.00 0.00 C ATOM 602 CG GLN A 50 -4.338 -7.654 0.798 1.00 0.00 C ATOM 603 CD GLN A 50 -5.632 -8.412 0.579 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.680 -7.816 0.330 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.567 -9.735 0.672 1.00 0.00 N ATOM 0 H GLN A 50 -1.691 -6.695 1.778 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.174 -5.444 2.278 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.143 -8.286 2.456 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.796 -7.881 2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.440 -6.645 0.398 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.538 -8.139 0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.677 -10.189 0.880 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.407 -10.298 0.535 1.00 0.00 H new ATOM 614 N ASN A 51 -2.425 -6.380 4.881 1.00 0.00 N ATOM 615 CA ASN A 51 -2.351 -6.306 6.336 1.00 0.00 C ATOM 616 C ASN A 51 -2.155 -4.865 6.796 1.00 0.00 C ATOM 617 O ASN A 51 -2.679 -4.457 7.833 1.00 0.00 O ATOM 618 CB ASN A 51 -1.208 -7.181 6.858 1.00 0.00 C ATOM 619 CG ASN A 51 -1.691 -8.537 7.336 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.801 -8.781 8.537 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.979 -9.428 6.395 1.00 0.00 N ATOM 0 H ASN A 51 -1.564 -6.685 4.428 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.293 -6.675 6.742 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.470 -7.319 6.068 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.706 -6.667 7.678 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.306 -10.358 6.656 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.873 -9.182 5.411 1.00 0.00 H new ATOM 628 N LYS A 52 -1.398 -4.099 6.018 1.00 0.00 N ATOM 629 CA LYS A 52 -1.133 -2.703 6.343 1.00 0.00 C ATOM 630 C LYS A 52 -2.394 -1.858 6.194 1.00 0.00 C ATOM 631 O LYS A 52 -2.564 -0.851 6.882 1.00 0.00 O ATOM 632 CB LYS A 52 -0.024 -2.150 5.445 1.00 0.00 C ATOM 633 CG LYS A 52 0.934 -1.216 6.168 1.00 0.00 C ATOM 634 CD LYS A 52 1.986 -1.989 6.948 1.00 0.00 C ATOM 635 CE LYS A 52 2.204 -1.396 8.331 1.00 0.00 C ATOM 636 NZ LYS A 52 1.712 -2.300 9.408 1.00 0.00 N ATOM 0 H LYS A 52 -0.957 -4.422 5.157 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.808 -2.654 7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.541 -2.982 5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.477 -1.617 4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.423 -0.564 5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.374 -0.574 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.678 -3.030 7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.926 -1.983 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.266 -1.200 8.479 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.691 -0.437 8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.879 -1.859 10.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.693 -2.467 9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.220 -3.206 9.359 1.00 0.00 H new