USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 72:sc= 0.988 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -34:sc= -1.64 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -37:sc= 0.326 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -5.059 -22.257 -0.217 1.00 0.00 N ATOM 2 CA ALA A 2 -4.124 -21.866 0.875 1.00 0.00 C ATOM 3 C ALA A 2 -2.684 -22.139 0.436 1.00 0.00 C ATOM 4 O ALA A 2 -2.444 -22.799 -0.554 1.00 0.00 O ATOM 5 CB ALA A 2 -4.437 -22.680 2.133 1.00 0.00 C ATOM 0 HA ALA A 2 -4.243 -20.804 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.753 -22.393 2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.463 -22.485 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.319 -23.742 1.918 1.00 0.00 H new ATOM 11 N VAL A 3 -1.730 -21.633 1.175 1.00 0.00 N ATOM 12 CA VAL A 3 -0.294 -21.846 0.834 1.00 0.00 C ATOM 13 C VAL A 3 0.014 -21.275 -0.554 1.00 0.00 C ATOM 14 O VAL A 3 -0.583 -21.640 -1.546 1.00 0.00 O ATOM 15 CB VAL A 3 0.047 -23.344 0.862 1.00 0.00 C ATOM 16 CG1 VAL A 3 1.568 -23.531 0.844 1.00 0.00 C ATOM 17 CG2 VAL A 3 -0.523 -23.974 2.135 1.00 0.00 C ATOM 0 H VAL A 3 -1.890 -21.073 2.013 1.00 0.00 H new ATOM 0 HA VAL A 3 0.314 -21.329 1.576 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.388 -23.826 -0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.804 -24.595 0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.979 -23.085 -0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.005 -23.046 1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.281 -25.037 2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.089 -23.487 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.606 -23.848 2.150 1.00 0.00 H new ATOM 27 N GLY A 4 0.965 -20.395 -0.618 1.00 0.00 N ATOM 28 CA GLY A 4 1.364 -19.792 -1.917 1.00 0.00 C ATOM 29 C GLY A 4 2.380 -18.669 -1.707 1.00 0.00 C ATOM 30 O GLY A 4 2.333 -17.937 -0.739 1.00 0.00 O ATOM 0 H GLY A 4 1.494 -20.061 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.792 -20.559 -2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.484 -19.401 -2.427 1.00 0.00 H new ATOM 34 N ILE A 5 3.281 -18.520 -2.634 1.00 0.00 N ATOM 35 CA ILE A 5 4.298 -17.435 -2.539 1.00 0.00 C ATOM 36 C ILE A 5 3.581 -16.092 -2.701 1.00 0.00 C ATOM 37 O ILE A 5 4.108 -15.047 -2.379 1.00 0.00 O ATOM 38 CB ILE A 5 5.358 -17.667 -3.628 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.781 -19.148 -3.649 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.582 -16.781 -3.366 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.192 -19.628 -2.248 1.00 0.00 C ATOM 0 H ILE A 5 3.359 -19.109 -3.463 1.00 0.00 H new ATOM 0 HA ILE A 5 4.805 -17.433 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 5 4.929 -17.407 -4.596 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.958 -19.759 -4.019 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.613 -19.282 -4.341 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.328 -16.952 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.282 -15.733 -3.376 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.008 -17.027 -2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.485 -20.677 -2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.032 -19.032 -1.891 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.351 -19.516 -1.564 1.00 0.00 H new ATOM 53 N GLY A 6 2.365 -16.131 -3.195 1.00 0.00 N ATOM 54 CA GLY A 6 1.574 -14.868 -3.378 1.00 0.00 C ATOM 55 C GLY A 6 1.646 -14.064 -2.073 1.00 0.00 C ATOM 56 O GLY A 6 1.555 -12.854 -2.057 1.00 0.00 O ATOM 0 H GLY A 6 1.884 -16.984 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.976 -14.285 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.538 -15.101 -3.625 1.00 0.00 H new ATOM 60 N ALA A 7 1.811 -14.758 -0.983 1.00 0.00 N ATOM 61 CA ALA A 7 1.898 -14.115 0.358 1.00 0.00 C ATOM 62 C ALA A 7 3.120 -13.196 0.437 1.00 0.00 C ATOM 63 O ALA A 7 3.131 -12.215 1.153 1.00 0.00 O ATOM 64 CB ALA A 7 2.107 -15.229 1.383 1.00 0.00 C ATOM 0 H ALA A 7 1.892 -15.775 -0.965 1.00 0.00 H new ATOM 0 HA ALA A 7 0.993 -13.536 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.176 -14.797 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.266 -15.921 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.029 -15.765 1.155 1.00 0.00 H new ATOM 70 N LEU A 8 4.156 -13.519 -0.291 1.00 0.00 N ATOM 71 CA LEU A 8 5.400 -12.694 -0.270 1.00 0.00 C ATOM 72 C LEU A 8 5.206 -11.422 -1.105 1.00 0.00 C ATOM 73 O LEU A 8 5.509 -10.334 -0.650 1.00 0.00 O ATOM 74 CB LEU A 8 6.557 -13.536 -0.841 1.00 0.00 C ATOM 75 CG LEU A 8 7.839 -12.694 -1.029 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.201 -11.951 0.270 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.990 -13.629 -1.426 1.00 0.00 C ATOM 0 H LEU A 8 4.194 -14.331 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 8 5.630 -12.397 0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.765 -14.370 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.258 -13.963 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 8 7.668 -11.953 -1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.107 -11.365 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.383 -11.287 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.370 -12.674 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.901 -13.047 -1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.146 -14.368 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.741 -14.137 -2.358 1.00 0.00 H new ATOM 89 N PHE A 9 4.669 -11.530 -2.298 1.00 0.00 N ATOM 90 CA PHE A 9 4.444 -10.270 -3.076 1.00 0.00 C ATOM 91 C PHE A 9 3.424 -9.428 -2.293 1.00 0.00 C ATOM 92 O PHE A 9 3.619 -8.243 -2.114 1.00 0.00 O ATOM 93 CB PHE A 9 3.907 -10.553 -4.497 1.00 0.00 C ATOM 94 CG PHE A 9 4.113 -9.349 -5.403 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.414 -8.970 -5.758 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.016 -8.621 -5.897 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.621 -7.872 -6.601 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.227 -7.523 -6.739 1.00 0.00 C ATOM 99 CZ PHE A 9 4.528 -7.149 -7.093 1.00 0.00 C ATOM 0 H PHE A 9 4.387 -12.399 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 9 5.392 -9.745 -3.196 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.416 -11.421 -4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.846 -10.799 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.259 -9.526 -5.380 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.011 -8.909 -5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.625 -7.582 -6.872 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.384 -6.963 -7.116 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.689 -6.303 -7.745 1.00 0.00 H new ATOM 109 N LEU A 10 2.335 -9.995 -1.840 1.00 0.00 N ATOM 110 CA LEU A 10 1.328 -9.171 -1.105 1.00 0.00 C ATOM 111 C LEU A 10 1.968 -8.496 0.112 1.00 0.00 C ATOM 112 O LEU A 10 1.719 -7.340 0.395 1.00 0.00 O ATOM 113 CB LEU A 10 0.172 -10.071 -0.638 1.00 0.00 C ATOM 114 CG LEU A 10 -0.576 -10.686 -1.853 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.361 -11.927 -1.404 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.564 -9.670 -2.463 1.00 0.00 C ATOM 0 H LEU A 10 2.101 -10.982 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 10 0.951 -8.400 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.559 -10.868 -0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.524 -9.491 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 10 0.165 -10.958 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.884 -12.355 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.672 -12.665 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.085 -11.643 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.075 -10.124 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.297 -9.379 -1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.018 -8.788 -2.798 1.00 0.00 H new ATOM 128 N GLY A 11 2.771 -9.213 0.846 1.00 0.00 N ATOM 129 CA GLY A 11 3.407 -8.623 2.059 1.00 0.00 C ATOM 130 C GLY A 11 4.142 -7.321 1.717 1.00 0.00 C ATOM 131 O GLY A 11 4.032 -6.348 2.435 1.00 0.00 O ATOM 0 H GLY A 11 3.016 -10.185 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.646 -8.427 2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.108 -9.338 2.490 1.00 0.00 H new ATOM 135 N PHE A 12 4.911 -7.277 0.656 1.00 0.00 N ATOM 136 CA PHE A 12 5.665 -6.025 0.313 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -5.071 -0.566 1.00 0.00 C ATOM 138 O PHE A 12 4.949 -3.866 -0.437 1.00 0.00 O ATOM 139 CB PHE A 12 6.948 -6.379 -0.451 1.00 0.00 C ATOM 140 CG PHE A 12 7.778 -5.127 -0.669 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.581 -4.345 -1.817 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.741 -4.747 0.275 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.345 -3.190 -2.017 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.505 -3.592 0.073 1.00 0.00 C ATOM 145 CZ PHE A 12 9.308 -2.814 -1.074 1.00 0.00 C ATOM 0 H PHE A 12 5.051 -8.054 0.010 1.00 0.00 H new ATOM 0 HA PHE A 12 5.890 -5.528 1.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.524 -7.116 0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.698 -6.832 -1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.839 -4.635 -2.547 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.894 -5.347 1.160 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.191 -2.588 -2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.247 -3.301 0.802 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.899 -1.924 -1.231 1.00 0.00 H new ATOM 155 N LEU A 13 4.032 -5.578 -1.454 1.00 0.00 N ATOM 156 CA LEU A 13 3.222 -4.668 -2.323 1.00 0.00 C ATOM 157 C LEU A 13 2.229 -3.890 -1.438 1.00 0.00 C ATOM 158 O LEU A 13 1.673 -2.888 -1.837 1.00 0.00 O ATOM 159 CB LEU A 13 2.476 -5.517 -3.391 1.00 0.00 C ATOM 160 CG LEU A 13 2.353 -4.778 -4.751 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.637 -3.431 -4.572 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.748 -4.559 -5.402 1.00 0.00 C ATOM 0 H LEU A 13 3.893 -6.575 -1.617 1.00 0.00 H new ATOM 0 HA LEU A 13 3.864 -3.953 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.005 -6.458 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.480 -5.765 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 13 1.761 -5.407 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.561 -2.929 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.638 -3.601 -4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.204 -2.807 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.628 -4.039 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.370 -3.960 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.225 -5.524 -5.574 1.00 0.00 H new ATOM 174 N GLY A 14 2.004 -4.349 -0.236 1.00 0.00 N ATOM 175 CA GLY A 14 1.048 -3.646 0.670 1.00 0.00 C ATOM 176 C GLY A 14 1.667 -2.345 1.185 1.00 0.00 C ATOM 177 O GLY A 14 1.006 -1.332 1.292 1.00 0.00 O ATOM 0 H GLY A 14 2.441 -5.182 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.122 -3.431 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.790 -4.292 1.509 1.00 0.00 H new ATOM 181 N ALA A 15 2.929 -2.370 1.519 1.00 0.00 N ATOM 182 CA ALA A 15 3.629 -1.165 2.048 1.00 0.00 C ATOM 183 C ALA A 15 3.504 -0.009 1.050 1.00 0.00 C ATOM 184 O ALA A 15 3.483 1.148 1.419 1.00 0.00 O ATOM 185 CB ALA A 15 5.103 -1.538 2.210 1.00 0.00 C ATOM 0 H ALA A 15 3.519 -3.199 1.445 1.00 0.00 H new ATOM 0 HA ALA A 15 3.194 -0.851 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.655 -0.681 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.193 -2.372 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.514 -1.827 1.243 1.00 0.00 H new ATOM 191 N ALA A 16 3.461 -0.324 -0.215 1.00 0.00 N ATOM 192 CA ALA A 16 3.385 0.720 -1.276 1.00 0.00 C ATOM 193 C ALA A 16 2.105 1.547 -1.146 1.00 0.00 C ATOM 194 O ALA A 16 2.143 2.761 -1.163 1.00 0.00 O ATOM 195 CB ALA A 16 3.437 0.004 -2.627 1.00 0.00 C ATOM 0 H ALA A 16 3.476 -1.282 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 16 4.219 1.416 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.383 0.739 -3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.370 -0.554 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.595 -0.683 -2.707 1.00 0.00 H new ATOM 201 N GLY A 17 0.971 0.912 -1.035 1.00 0.00 N ATOM 202 CA GLY A 17 -0.301 1.682 -0.926 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.472 0.382 1.00 0.00 C ATOM 204 O GLY A 17 -0.857 3.576 0.453 1.00 0.00 O ATOM 0 H GLY A 17 0.870 -0.103 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.389 2.365 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.149 0.999 -0.979 1.00 0.00 H new ATOM 208 N SER A 18 0.120 1.853 1.428 1.00 0.00 N ATOM 209 CA SER A 18 0.087 2.456 2.791 1.00 0.00 C ATOM 210 C SER A 18 1.068 3.623 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.908 4.492 3.775 1.00 0.00 O ATOM 212 CB SER A 18 0.521 1.365 3.767 1.00 0.00 C ATOM 213 OG SER A 18 0.622 1.918 5.074 1.00 0.00 O ATOM 0 H SER A 18 0.545 0.926 1.392 1.00 0.00 H new ATOM 0 HA SER A 18 -0.918 2.835 2.978 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.199 0.547 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.480 0.947 3.461 1.00 0.00 H new ATOM 0 HG SER A 18 0.899 1.220 5.704 1.00 0.00 H new ATOM 219 N THR A 19 2.088 3.629 2.123 1.00 0.00 N ATOM 220 CA THR A 19 3.123 4.708 2.162 1.00 0.00 C ATOM 221 C THR A 19 2.696 5.855 1.243 1.00 0.00 C ATOM 222 O THR A 19 2.875 7.016 1.548 1.00 0.00 O ATOM 223 CB THR A 19 4.444 4.108 1.674 1.00 0.00 C ATOM 224 OG1 THR A 19 4.749 2.953 2.443 1.00 0.00 O ATOM 225 CG2 THR A 19 5.564 5.139 1.832 1.00 0.00 C ATOM 0 H THR A 19 2.251 2.915 1.413 1.00 0.00 H new ATOM 0 HA THR A 19 3.239 5.097 3.173 1.00 0.00 H new ATOM 0 HB THR A 19 4.353 3.832 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.139 2.226 2.198 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.504 4.711 1.484 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.329 6.025 1.242 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.658 5.416 2.882 1.00 0.00 H new ATOM 233 N MET A 20 2.141 5.523 0.108 1.00 0.00 N ATOM 234 CA MET A 20 1.702 6.557 -0.874 1.00 0.00 C ATOM 235 C MET A 20 0.382 7.182 -0.420 1.00 0.00 C ATOM 236 O MET A 20 -0.257 7.910 -1.152 1.00 0.00 O ATOM 237 CB MET A 20 1.524 5.871 -2.231 1.00 0.00 C ATOM 238 CG MET A 20 2.878 5.360 -2.727 1.00 0.00 C ATOM 239 SD MET A 20 2.647 4.432 -4.264 1.00 0.00 S ATOM 240 CE MET A 20 4.390 4.046 -4.558 1.00 0.00 C ATOM 0 H MET A 20 1.970 4.561 -0.185 1.00 0.00 H new ATOM 0 HA MET A 20 2.445 7.351 -0.948 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.821 5.043 -2.142 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.102 6.571 -2.952 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.556 6.197 -2.894 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.338 4.723 -1.971 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.484 3.465 -5.475 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.956 4.972 -4.655 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.781 3.468 -3.721 1.00 0.00 H new ATOM 250 N GLY A 21 -0.028 6.902 0.789 1.00 0.00 N ATOM 251 CA GLY A 21 -1.307 7.478 1.301 1.00 0.00 C ATOM 252 C GLY A 21 -1.105 8.956 1.641 1.00 0.00 C ATOM 253 O GLY A 21 -2.034 9.738 1.631 1.00 0.00 O ATOM 0 H GLY A 21 0.468 6.299 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.091 7.371 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.635 6.932 2.186 1.00 0.00 H new ATOM 257 N ALA A 22 0.104 9.345 1.943 1.00 0.00 N ATOM 258 CA ALA A 22 0.364 10.773 2.287 1.00 0.00 C ATOM 259 C ALA A 22 0.228 11.633 1.029 1.00 0.00 C ATOM 260 O ALA A 22 -0.325 12.715 1.061 1.00 0.00 O ATOM 261 CB ALA A 22 1.781 10.912 2.848 1.00 0.00 C ATOM 0 H ALA A 22 0.922 8.737 1.967 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.357 11.104 3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.972 11.955 3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.879 10.299 3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.502 10.581 2.101 1.00 0.00 H new ATOM 267 N ALA A 23 0.726 11.160 -0.082 1.00 0.00 N ATOM 268 CA ALA A 23 0.626 11.949 -1.344 1.00 0.00 C ATOM 269 C ALA A 23 -0.821 11.943 -1.838 1.00 0.00 C ATOM 270 O ALA A 23 -1.115 12.362 -2.939 1.00 0.00 O ATOM 271 CB ALA A 23 1.527 11.322 -2.408 1.00 0.00 C ATOM 0 H ALA A 23 1.198 10.260 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 23 0.942 12.975 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.455 11.897 -3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.559 11.325 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.210 10.296 -2.595 1.00 0.00 H new ATOM 277 N SER A 24 -1.729 11.467 -1.027 1.00 0.00 N ATOM 278 CA SER A 24 -3.165 11.427 -1.439 1.00 0.00 C ATOM 279 C SER A 24 -4.046 11.317 -0.195 1.00 0.00 C ATOM 280 O SER A 24 -5.003 10.569 -0.163 1.00 0.00 O ATOM 281 CB SER A 24 -3.401 10.212 -2.338 1.00 0.00 C ATOM 282 OG SER A 24 -4.735 10.240 -2.825 1.00 0.00 O ATOM 0 H SER A 24 -1.538 11.103 -0.094 1.00 0.00 H new ATOM 0 HA SER A 24 -3.415 12.338 -1.984 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.698 10.219 -3.171 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.225 9.293 -1.780 1.00 0.00 H new ATOM 0 HG SER A 24 -5.324 10.629 -2.145 1.00 0.00 H new ATOM 288 N MET A 25 -3.731 12.061 0.832 1.00 0.00 N ATOM 289 CA MET A 25 -4.547 12.010 2.085 1.00 0.00 C ATOM 290 C MET A 25 -4.737 10.554 2.532 1.00 0.00 C ATOM 291 O MET A 25 -3.882 9.979 3.176 1.00 0.00 O ATOM 292 CB MET A 25 -5.911 12.655 1.830 1.00 0.00 C ATOM 293 CG MET A 25 -5.726 14.143 1.526 1.00 0.00 C ATOM 294 SD MET A 25 -7.326 14.879 1.109 1.00 0.00 S ATOM 295 CE MET A 25 -6.723 16.550 0.763 1.00 0.00 C ATOM 0 H MET A 25 -2.941 12.705 0.859 1.00 0.00 H new ATOM 0 HA MET A 25 -4.028 12.555 2.873 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.407 12.162 0.994 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.553 12.529 2.702 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.295 14.650 2.389 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.028 14.272 0.699 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.560 17.188 0.480 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.243 16.955 1.654 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.001 16.515 -0.053 1.00 0.00 H new ATOM 305 N THR A 26 -5.850 9.952 2.195 1.00 0.00 N ATOM 306 CA THR A 26 -6.092 8.534 2.598 1.00 0.00 C ATOM 307 C THR A 26 -7.261 7.969 1.782 1.00 0.00 C ATOM 308 O THR A 26 -8.306 7.647 2.313 1.00 0.00 O ATOM 309 CB THR A 26 -6.434 8.480 4.098 1.00 0.00 C ATOM 310 OG1 THR A 26 -5.477 9.234 4.827 1.00 0.00 O ATOM 311 CG2 THR A 26 -6.416 7.029 4.587 1.00 0.00 C ATOM 0 H THR A 26 -6.602 10.383 1.657 1.00 0.00 H new ATOM 0 HA THR A 26 -5.197 7.940 2.410 1.00 0.00 H new ATOM 0 HB THR A 26 -7.429 8.898 4.253 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.591 9.115 4.425 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.659 7.000 5.649 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.152 6.448 4.030 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.424 6.604 4.430 1.00 0.00 H new ATOM 319 N LEU A 27 -7.092 7.846 0.491 1.00 0.00 N ATOM 320 CA LEU A 27 -8.191 7.301 -0.362 1.00 0.00 C ATOM 321 C LEU A 27 -8.283 5.784 -0.162 1.00 0.00 C ATOM 322 O LEU A 27 -7.742 5.239 0.780 1.00 0.00 O ATOM 323 CB LEU A 27 -7.901 7.616 -1.841 1.00 0.00 C ATOM 324 CG LEU A 27 -7.443 9.074 -1.995 1.00 0.00 C ATOM 325 CD1 LEU A 27 -7.250 9.379 -3.485 1.00 0.00 C ATOM 326 CD2 LEU A 27 -8.494 10.034 -1.404 1.00 0.00 C ATOM 0 H LEU A 27 -6.240 8.099 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.137 7.761 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.131 6.944 -2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.796 7.444 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.504 9.214 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.925 10.412 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.495 8.710 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.193 9.232 -4.012 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.154 11.063 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.441 9.903 -1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.631 9.816 -0.345 1.00 0.00 H new ATOM 338 N THR A 28 -8.966 5.101 -1.040 1.00 0.00 N ATOM 339 CA THR A 28 -9.092 3.623 -0.901 1.00 0.00 C ATOM 340 C THR A 28 -9.770 3.049 -2.146 1.00 0.00 C ATOM 341 O THR A 28 -10.645 3.663 -2.726 1.00 0.00 O ATOM 342 CB THR A 28 -9.933 3.294 0.338 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.291 1.919 0.312 1.00 0.00 O ATOM 344 CG2 THR A 28 -11.198 4.153 0.340 1.00 0.00 C ATOM 0 H THR A 28 -9.442 5.503 -1.848 1.00 0.00 H new ATOM 0 HA THR A 28 -8.100 3.183 -0.793 1.00 0.00 H new ATOM 0 HB THR A 28 -9.354 3.503 1.238 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.827 1.706 1.104 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.796 3.919 1.221 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.922 5.207 0.359 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.780 3.946 -0.558 1.00 0.00 H new ATOM 352 N VAL A 29 -9.374 1.879 -2.564 1.00 0.00 N ATOM 353 CA VAL A 29 -9.996 1.269 -3.773 1.00 0.00 C ATOM 354 C VAL A 29 -11.460 0.933 -3.479 1.00 0.00 C ATOM 355 O VAL A 29 -12.005 1.328 -2.466 1.00 0.00 O ATOM 356 CB VAL A 29 -9.242 -0.009 -4.152 1.00 0.00 C ATOM 357 CG1 VAL A 29 -7.814 0.347 -4.569 1.00 0.00 C ATOM 358 CG2 VAL A 29 -9.197 -0.964 -2.955 1.00 0.00 C ATOM 0 H VAL A 29 -8.646 1.318 -2.121 1.00 0.00 H new ATOM 0 HA VAL A 29 -9.945 1.976 -4.601 1.00 0.00 H new ATOM 0 HB VAL A 29 -9.757 -0.495 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.276 -0.562 -4.839 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.842 1.020 -5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.304 0.837 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.659 -1.870 -3.233 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -8.687 -0.480 -2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -10.213 -1.222 -2.657 1.00 0.00 H new ATOM 368 N GLN A 30 -12.100 0.208 -4.356 1.00 0.00 N ATOM 369 CA GLN A 30 -13.529 -0.154 -4.129 1.00 0.00 C ATOM 370 C GLN A 30 -13.947 -1.222 -5.144 1.00 0.00 C ATOM 371 O GLN A 30 -14.368 -2.303 -4.784 1.00 0.00 O ATOM 372 CB GLN A 30 -14.403 1.094 -4.302 1.00 0.00 C ATOM 373 CG GLN A 30 -15.841 0.786 -3.871 1.00 0.00 C ATOM 374 CD GLN A 30 -16.712 2.029 -4.062 1.00 0.00 C ATOM 375 OE1 GLN A 30 -16.159 3.211 -4.027 1.00 0.00 O flip ATOM 376 NE2 GLN A 30 -17.908 1.924 -4.245 1.00 0.00 N flip ATOM 0 H GLN A 30 -11.695 -0.150 -5.221 1.00 0.00 H new ATOM 0 HA GLN A 30 -13.654 -0.545 -3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -14.003 1.914 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -14.387 1.419 -5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -16.238 -0.042 -4.458 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -15.859 0.474 -2.827 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.341 1.001 -4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -18.480 2.759 -4.371 1.00 0.00 H new ATOM 385 N ALA A 31 -13.834 -0.928 -6.411 1.00 0.00 N ATOM 386 CA ALA A 31 -14.225 -1.925 -7.445 1.00 0.00 C ATOM 387 C ALA A 31 -13.286 -3.130 -7.373 1.00 0.00 C ATOM 388 O ALA A 31 -12.110 -2.996 -7.097 1.00 0.00 O ATOM 389 CB ALA A 31 -14.127 -1.286 -8.831 1.00 0.00 C ATOM 0 H ALA A 31 -13.488 -0.040 -6.774 1.00 0.00 H new ATOM 0 HA ALA A 31 -15.249 -2.251 -7.266 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.413 -2.015 -9.589 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.796 -0.427 -8.884 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.102 -0.960 -9.010 1.00 0.00 H new TER 395 ALA A 31