USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -45:sc= 0.56 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.849 -3.846 -1.154 1.00 0.00 C HETATM 2 O ACE A 0 6.820 -2.700 -0.709 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.175 -5.028 -0.248 1.00 0.00 C HETATM 0 H1 ACE A 0 6.337 -5.725 -0.243 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.066 -5.535 -0.618 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.356 -4.670 0.766 1.00 0.00 H new ATOM 7 N LEU A 1 6.603 -4.132 -2.428 1.00 0.00 N ATOM 8 CA LEU A 1 6.278 -3.082 -3.387 1.00 0.00 C ATOM 9 C LEU A 1 4.976 -2.389 -2.996 1.00 0.00 C ATOM 10 O LEU A 1 4.863 -1.165 -3.075 1.00 0.00 O ATOM 11 CB LEU A 1 6.135 -3.681 -4.788 1.00 0.00 C ATOM 12 CG LEU A 1 7.501 -4.159 -5.301 1.00 0.00 C ATOM 13 CD1 LEU A 1 7.294 -4.990 -6.571 1.00 0.00 C ATOM 14 CD2 LEU A 1 8.418 -2.955 -5.612 1.00 0.00 C ATOM 0 H LEU A 1 6.622 -5.074 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 1 7.085 -2.349 -3.385 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.434 -4.516 -4.765 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.722 -2.937 -5.469 1.00 0.00 H new ATOM 0 HG LEU A 1 7.978 -4.765 -4.531 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.259 -5.334 -6.942 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.665 -5.851 -6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.810 -4.378 -7.332 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.381 -3.315 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.953 -2.331 -6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.568 -2.368 -4.706 1.00 0.00 H new ATOM 26 N GLY A 2 3.991 -3.183 -2.576 1.00 0.00 N ATOM 27 CA GLY A 2 2.686 -2.651 -2.174 1.00 0.00 C ATOM 28 C GLY A 2 2.459 -2.838 -0.682 1.00 0.00 C ATOM 29 O GLY A 2 1.780 -2.038 -0.040 1.00 0.00 O ATOM 0 H GLY A 2 4.071 -4.197 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.628 -1.592 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.896 -3.154 -2.732 1.00 0.00 H new ATOM 33 N LEU A 3 3.020 -3.909 -0.144 1.00 0.00 N ATOM 34 CA LEU A 3 2.866 -4.213 1.269 1.00 0.00 C ATOM 35 C LEU A 3 3.497 -3.131 2.141 1.00 0.00 C ATOM 36 O LEU A 3 2.942 -2.760 3.174 1.00 0.00 O ATOM 37 CB LEU A 3 3.498 -5.569 1.576 1.00 0.00 C ATOM 38 CG LEU A 3 2.728 -6.675 0.841 1.00 0.00 C ATOM 39 CD1 LEU A 3 3.463 -8.005 1.025 1.00 0.00 C ATOM 40 CD2 LEU A 3 1.287 -6.787 1.388 1.00 0.00 C ATOM 0 H LEU A 3 3.585 -4.581 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 3 1.801 -4.247 1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.543 -5.573 1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.483 -5.754 2.650 1.00 0.00 H new ATOM 0 HG LEU A 3 2.673 -6.429 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.921 -8.795 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.469 -7.924 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.523 -8.244 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.756 -7.576 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.319 -7.025 2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.768 -5.839 1.244 1.00 0.00 H new ATOM 52 N LEU A 4 4.661 -2.633 1.733 1.00 0.00 N ATOM 53 CA LEU A 4 5.340 -1.602 2.512 1.00 0.00 C ATOM 54 C LEU A 4 4.479 -0.344 2.604 1.00 0.00 C ATOM 55 O LEU A 4 4.239 0.172 3.695 1.00 0.00 O ATOM 56 CB LEU A 4 6.686 -1.263 1.857 1.00 0.00 C ATOM 57 CG LEU A 4 7.391 -0.127 2.615 1.00 0.00 C ATOM 58 CD1 LEU A 4 7.566 -0.497 4.095 1.00 0.00 C ATOM 59 CD2 LEU A 4 8.766 0.112 1.981 1.00 0.00 C ATOM 0 H LEU A 4 5.147 -2.920 0.883 1.00 0.00 H new ATOM 0 HA LEU A 4 5.510 -1.981 3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.323 -2.148 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.527 -0.970 0.819 1.00 0.00 H new ATOM 0 HG LEU A 4 6.785 0.777 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.067 0.318 4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.588 -0.670 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.167 -1.403 4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.276 0.917 2.511 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.360 -0.799 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.641 0.389 0.934 1.00 0.00 H new ATOM 71 N SER A 5 4.010 0.140 1.458 1.00 0.00 N ATOM 72 CA SER A 5 3.168 1.334 1.433 1.00 0.00 C ATOM 73 C SER A 5 1.834 1.063 2.122 1.00 0.00 C ATOM 74 O SER A 5 1.353 1.868 2.919 1.00 0.00 O ATOM 75 CB SER A 5 2.919 1.767 -0.011 1.00 0.00 C ATOM 76 OG SER A 5 1.836 2.687 -0.045 1.00 0.00 O ATOM 0 H SER A 5 4.195 -0.270 0.543 1.00 0.00 H new ATOM 0 HA SER A 5 3.685 2.131 1.967 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.816 2.228 -0.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.693 0.898 -0.630 1.00 0.00 H new ATOM 0 HG SER A 5 1.674 2.968 -0.970 1.00 0.00 H new ATOM 82 N TYR A 6 1.250 -0.081 1.794 1.00 0.00 N ATOM 83 CA TYR A 6 -0.033 -0.484 2.359 1.00 0.00 C ATOM 84 C TYR A 6 0.055 -0.655 3.874 1.00 0.00 C ATOM 85 O TYR A 6 -0.829 -0.213 4.606 1.00 0.00 O ATOM 86 CB TYR A 6 -0.475 -1.794 1.700 1.00 0.00 C ATOM 87 CG TYR A 6 -1.701 -2.350 2.390 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.933 -1.700 2.262 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.604 -3.521 3.153 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.069 -2.219 2.898 1.00 0.00 C ATOM 91 CE2 TYR A 6 -2.737 -4.042 3.786 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.970 -3.391 3.659 1.00 0.00 C ATOM 93 OH TYR A 6 -5.089 -3.906 4.282 1.00 0.00 O ATOM 0 H TYR A 6 1.646 -0.751 1.135 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.767 0.298 2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.691 -1.622 0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.335 -2.521 1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.009 -0.798 1.673 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.653 -4.022 3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.020 -1.716 2.801 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.661 -4.946 4.372 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.847 -4.722 4.767 1.00 0.00 H new ATOM 103 N GLY A 7 1.115 -1.308 4.338 1.00 0.00 N ATOM 104 CA GLY A 7 1.290 -1.541 5.769 1.00 0.00 C ATOM 105 C GLY A 7 1.860 -0.313 6.470 1.00 0.00 C ATOM 106 O GLY A 7 2.161 -0.356 7.663 1.00 0.00 O ATOM 0 H GLY A 7 1.860 -1.683 3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.331 -1.804 6.216 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.956 -2.390 5.922 1.00 0.00 H new ATOM 110 N ALA A 8 2.018 0.781 5.726 1.00 0.00 N ATOM 111 CA ALA A 8 2.570 2.015 6.294 1.00 0.00 C ATOM 112 C ALA A 8 1.466 2.993 6.689 1.00 0.00 C ATOM 113 O ALA A 8 1.616 4.203 6.515 1.00 0.00 O ATOM 114 CB ALA A 8 3.494 2.690 5.279 1.00 0.00 C ATOM 0 H ALA A 8 1.775 0.841 4.737 1.00 0.00 H new ATOM 0 HA ALA A 8 3.130 1.744 7.189 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.900 3.606 5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.311 2.015 5.026 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.930 2.931 4.378 1.00 0.00 H new ATOM 120 N GLY A 9 0.363 2.481 7.232 1.00 0.00 N ATOM 121 CA GLY A 9 -0.732 3.345 7.648 1.00 0.00 C ATOM 122 C GLY A 9 -1.699 2.563 8.513 1.00 0.00 C ATOM 123 O GLY A 9 -2.218 3.065 9.511 1.00 0.00 O ATOM 0 H GLY A 9 0.208 1.486 7.391 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.343 4.200 8.202 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.249 3.740 6.773 1.00 0.00 H new ATOM 127 N VAL A 10 -1.921 1.317 8.121 1.00 0.00 N ATOM 128 CA VAL A 10 -2.810 0.423 8.850 1.00 0.00 C ATOM 129 C VAL A 10 -1.996 -0.474 9.778 1.00 0.00 C ATOM 130 O VAL A 10 -2.374 -0.692 10.928 1.00 0.00 O ATOM 131 CB VAL A 10 -3.611 -0.432 7.855 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.865 0.324 7.399 1.00 0.00 C ATOM 133 CG2 VAL A 10 -2.743 -0.739 6.631 1.00 0.00 C ATOM 0 H VAL A 10 -1.494 0.899 7.295 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.503 1.013 9.450 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.906 -1.359 8.346 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.425 -0.291 6.694 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.491 0.546 8.264 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.572 1.255 6.914 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.311 -1.345 5.925 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.447 0.194 6.152 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.853 -1.285 6.944 1.00 0.00 H new ATOM 143 N ALA A 11 -0.878 -0.988 9.267 1.00 0.00 N ATOM 144 CA ALA A 11 -0.012 -1.864 10.052 1.00 0.00 C ATOM 145 C ALA A 11 -0.796 -3.066 10.564 1.00 0.00 C ATOM 146 O ALA A 11 -0.695 -4.170 10.028 1.00 0.00 O ATOM 147 CB ALA A 11 0.576 -1.092 11.238 1.00 0.00 C ATOM 0 H ALA A 11 -0.552 -0.813 8.316 1.00 0.00 H new ATOM 0 HA ALA A 11 0.797 -2.216 9.412 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.221 -1.752 11.818 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.159 -0.248 10.870 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.233 -0.726 11.871 1.00 0.00 H new ATOM 153 N SER A 12 -1.582 -2.834 11.601 1.00 0.00 N ATOM 154 CA SER A 12 -2.400 -3.881 12.203 1.00 0.00 C ATOM 155 C SER A 12 -3.290 -3.269 13.274 1.00 0.00 C ATOM 156 O SER A 12 -3.586 -3.894 14.292 1.00 0.00 O ATOM 157 CB SER A 12 -1.510 -4.958 12.823 1.00 0.00 C ATOM 158 OG SER A 12 -2.314 -6.055 13.233 1.00 0.00 O ATOM 0 H SER A 12 -1.673 -1.922 12.049 1.00 0.00 H new ATOM 0 HA SER A 12 -3.018 -4.341 11.432 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.764 -5.289 12.101 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.968 -4.551 13.677 1.00 0.00 H new ATOM 0 HG SER A 12 -3.112 -5.722 13.695 1.00 0.00 H new ATOM 164 N LEU A 13 -3.690 -2.025 13.036 1.00 0.00 N ATOM 165 CA LEU A 13 -4.523 -1.297 13.979 1.00 0.00 C ATOM 166 C LEU A 13 -3.892 -1.279 15.377 1.00 0.00 C ATOM 167 O LEU A 13 -4.568 -1.587 16.359 1.00 0.00 O ATOM 168 CB LEU A 13 -5.913 -1.944 14.053 1.00 0.00 C ATOM 169 CG LEU A 13 -6.730 -1.626 12.786 1.00 0.00 C ATOM 170 CD1 LEU A 13 -7.078 -0.125 12.719 1.00 0.00 C ATOM 171 CD2 LEU A 13 -5.933 -2.030 11.538 1.00 0.00 C ATOM 0 H LEU A 13 -3.449 -1.501 12.195 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.612 -0.269 13.628 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.812 -3.023 14.165 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.442 -1.581 14.934 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.659 -2.194 12.825 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.655 0.075 11.816 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.666 0.152 13.594 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.159 0.461 12.700 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.515 -1.803 10.645 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.995 -1.476 11.510 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.722 -3.099 11.571 1.00 0.00 H new ATOM 183 N PRO A 14 -2.627 -0.919 15.505 1.00 0.00 N ATOM 184 CA PRO A 14 -1.953 -0.864 16.828 1.00 0.00 C ATOM 185 C PRO A 14 -2.150 0.494 17.501 1.00 0.00 C ATOM 186 O PRO A 14 -2.634 0.581 18.629 1.00 0.00 O ATOM 187 CB PRO A 14 -0.484 -1.097 16.471 1.00 0.00 C ATOM 188 CG PRO A 14 -0.314 -0.473 15.115 1.00 0.00 C ATOM 189 CD PRO A 14 -1.694 -0.522 14.423 1.00 0.00 C ATOM 0 HA PRO A 14 -2.346 -1.591 17.539 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.179 -0.637 17.204 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.246 -2.161 16.450 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.037 0.555 15.204 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.430 -1.015 14.531 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.963 0.446 14.000 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.704 -1.241 13.604 1.00 0.00 H new ATOM 197 N LEU A 15 -1.769 1.547 16.785 1.00 0.00 N ATOM 198 CA LEU A 15 -1.899 2.906 17.288 1.00 0.00 C ATOM 199 C LEU A 15 -3.368 3.266 17.485 1.00 0.00 C ATOM 200 O LEU A 15 -3.734 3.904 18.471 1.00 0.00 O ATOM 201 CB LEU A 15 -1.253 3.881 16.297 1.00 0.00 C ATOM 202 CG LEU A 15 0.276 3.711 16.301 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.861 4.431 15.081 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.886 4.306 17.585 1.00 0.00 C ATOM 0 H LEU A 15 -1.366 1.482 15.850 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.394 2.975 18.251 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.643 3.703 15.295 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.513 4.906 16.563 1.00 0.00 H new ATOM 0 HG LEU A 15 0.514 2.648 16.263 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.945 4.316 15.076 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.446 4.000 14.170 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.609 5.490 15.128 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.968 4.175 17.568 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.649 5.369 17.642 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.473 3.795 18.455 1.00 0.00 H new ATOM 216 N LEU A 16 -4.199 2.854 16.537 1.00 0.00 N ATOM 217 CA LEU A 16 -5.628 3.137 16.601 1.00 0.00 C ATOM 218 C LEU A 16 -6.244 2.482 17.837 1.00 0.00 C ATOM 219 O LEU A 16 -7.107 3.061 18.494 1.00 0.00 O ATOM 220 CB LEU A 16 -6.321 2.611 15.335 1.00 0.00 C ATOM 221 CG LEU A 16 -6.131 3.594 14.166 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.958 4.879 14.383 1.00 0.00 C ATOM 223 CD2 LEU A 16 -4.645 3.948 14.032 1.00 0.00 C ATOM 0 H LEU A 16 -3.910 2.323 15.715 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.769 4.216 16.667 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.912 1.637 15.068 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.384 2.468 15.528 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.480 3.116 13.251 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.805 5.556 13.543 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.015 4.623 14.456 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.638 5.366 15.304 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.510 4.644 13.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.296 4.410 14.955 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.071 3.041 13.841 1.00 0.00 H new ATOM 235 N ASN A 17 -5.797 1.269 18.141 1.00 0.00 N ATOM 236 CA ASN A 17 -6.316 0.541 19.293 1.00 0.00 C ATOM 237 C ASN A 17 -6.049 1.306 20.586 1.00 0.00 C ATOM 238 O ASN A 17 -6.905 1.364 21.468 1.00 0.00 O ATOM 239 CB ASN A 17 -5.665 -0.840 19.372 1.00 0.00 C ATOM 240 CG ASN A 17 -6.175 -1.587 20.598 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.384 -1.656 20.825 1.00 0.00 O ATOM 242 ND2 ASN A 17 -5.324 -2.154 21.406 1.00 0.00 N ATOM 0 H ASN A 17 -5.082 0.772 17.610 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.394 0.431 19.170 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.889 -1.409 18.470 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.581 -0.738 19.423 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.658 -2.656 22.228 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.324 -2.096 21.216 1.00 0.00 H new ATOM 249 N VAL A 18 -4.860 1.892 20.695 1.00 0.00 N ATOM 250 CA VAL A 18 -4.507 2.647 21.892 1.00 0.00 C ATOM 251 C VAL A 18 -5.448 3.837 22.060 1.00 0.00 C ATOM 252 O VAL A 18 -5.992 4.064 23.142 1.00 0.00 O ATOM 253 CB VAL A 18 -3.059 3.138 21.790 1.00 0.00 C ATOM 254 CG1 VAL A 18 -2.744 4.077 22.958 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.110 1.936 21.835 1.00 0.00 C ATOM 0 H VAL A 18 -4.134 1.860 19.979 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.604 1.996 22.761 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.928 3.676 20.851 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.713 4.422 22.879 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.417 4.934 22.928 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.877 3.544 23.899 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.079 2.283 21.763 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.247 1.399 22.774 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.328 1.269 21.001 1.00 0.00 H new ATOM 265 N ILE A 19 -5.651 4.583 20.980 1.00 0.00 N ATOM 266 CA ILE A 19 -6.545 5.734 21.017 1.00 0.00 C ATOM 267 C ILE A 19 -7.979 5.272 21.246 1.00 0.00 C ATOM 268 O ILE A 19 -8.715 5.864 22.036 1.00 0.00 O ATOM 269 CB ILE A 19 -6.454 6.517 19.700 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.991 6.895 19.417 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.313 7.783 19.780 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.392 7.684 20.592 1.00 0.00 C ATOM 0 H ILE A 19 -5.213 4.413 20.075 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.245 6.386 21.837 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.824 5.889 18.889 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.405 5.993 19.243 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.935 7.492 18.507 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.241 8.331 18.841 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.352 7.507 19.961 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.958 8.413 20.596 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.356 7.940 20.368 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.966 8.597 20.747 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.428 7.075 21.495 1.00 0.00 H new ATOM 284 N ALA A 20 -8.369 4.213 20.546 1.00 0.00 N ATOM 285 CA ALA A 20 -9.719 3.678 20.675 1.00 0.00 C ATOM 286 C ALA A 20 -9.923 3.058 22.055 1.00 0.00 C ATOM 287 O ALA A 20 -11.057 2.880 22.498 1.00 0.00 O ATOM 288 CB ALA A 20 -9.971 2.624 19.594 1.00 0.00 C ATOM 0 H ALA A 20 -7.774 3.711 19.887 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.426 4.498 20.552 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.982 2.230 19.699 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.859 3.078 18.610 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.252 1.812 19.703 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.883 2.717 22.764 1.00 0.00 N TER 297 NH2 A 21