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 -41:sc= 0.355 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.3!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.007 -3.607 -3.849 1.00 0.00 C HETATM 2 O ACE A 0 6.624 -4.115 -4.902 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.383 -2.130 -3.785 1.00 0.00 C HETATM 0 H1 ACE A 0 6.743 -1.622 -3.064 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.424 -2.033 -3.477 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.251 -1.678 -4.768 1.00 0.00 H new ATOM 7 N LEU A 1 7.116 -4.287 -2.713 1.00 0.00 N ATOM 8 CA LEU A 1 6.784 -5.706 -2.644 1.00 0.00 C ATOM 9 C LEU A 1 5.306 -5.919 -2.955 1.00 0.00 C ATOM 10 O LEU A 1 4.939 -6.850 -3.672 1.00 0.00 O ATOM 11 CB LEU A 1 7.094 -6.245 -1.245 1.00 0.00 C ATOM 12 CG LEU A 1 8.612 -6.273 -1.006 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.879 -6.468 0.489 1.00 0.00 C ATOM 14 CD2 LEU A 1 9.264 -7.428 -1.793 1.00 0.00 C ATOM 0 H LEU A 1 7.430 -3.882 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 1 7.383 -6.241 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.612 -5.620 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.684 -7.249 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 1 9.041 -5.331 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.954 -6.489 0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.435 -5.645 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.438 -7.409 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.339 -7.431 -1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.838 -8.377 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.077 -7.293 -2.858 1.00 0.00 H new ATOM 26 N GLY A 2 4.462 -5.047 -2.411 1.00 0.00 N ATOM 27 CA GLY A 2 3.024 -5.147 -2.634 1.00 0.00 C ATOM 28 C GLY A 2 2.266 -4.171 -1.741 1.00 0.00 C ATOM 29 O GLY A 2 1.523 -4.581 -0.849 1.00 0.00 O ATOM 0 H GLY A 2 4.747 -4.268 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.799 -4.939 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.691 -6.165 -2.432 1.00 0.00 H new ATOM 33 N LEU A 3 2.463 -2.878 -1.985 1.00 0.00 N ATOM 34 CA LEU A 3 1.795 -1.846 -1.194 1.00 0.00 C ATOM 35 C LEU A 3 1.848 -2.195 0.291 1.00 0.00 C ATOM 36 O LEU A 3 1.081 -1.663 1.090 1.00 0.00 O ATOM 37 CB LEU A 3 0.337 -1.708 -1.637 1.00 0.00 C ATOM 38 CG LEU A 3 0.272 -1.402 -3.140 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.194 -1.340 -3.577 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.957 -0.055 -3.433 1.00 0.00 C ATOM 0 H LEU A 3 3.075 -2.521 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 3 2.312 -0.900 -1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.206 -2.628 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.149 -0.911 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 3 0.788 -2.188 -3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.247 -1.123 -4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.674 -2.298 -3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.706 -0.555 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.906 0.154 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.450 0.738 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.001 -0.102 -3.122 1.00 0.00 H new ATOM 52 N LEU A 4 2.762 -3.088 0.650 1.00 0.00 N ATOM 53 CA LEU A 4 2.912 -3.495 2.042 1.00 0.00 C ATOM 54 C LEU A 4 3.321 -2.286 2.884 1.00 0.00 C ATOM 55 O LEU A 4 2.796 -2.061 3.975 1.00 0.00 O ATOM 56 CB LEU A 4 3.989 -4.596 2.130 1.00 0.00 C ATOM 57 CG LEU A 4 3.784 -5.499 3.364 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.699 -4.658 4.643 1.00 0.00 C ATOM 59 CD2 LEU A 4 2.503 -6.347 3.212 1.00 0.00 C ATOM 0 H LEU A 4 3.406 -3.542 0.002 1.00 0.00 H new ATOM 0 HA LEU A 4 1.968 -3.885 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.962 -5.204 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.976 -4.136 2.176 1.00 0.00 H new ATOM 0 HG LEU A 4 4.643 -6.166 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.554 -5.314 5.501 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.623 -4.094 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.859 -3.967 4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.377 -6.977 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.641 -5.688 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.586 -6.976 2.325 1.00 0.00 H new ATOM 71 N SER A 5 4.264 -1.507 2.361 1.00 0.00 N ATOM 72 CA SER A 5 4.751 -0.322 3.058 1.00 0.00 C ATOM 73 C SER A 5 3.789 0.851 2.877 1.00 0.00 C ATOM 74 O SER A 5 4.009 1.932 3.422 1.00 0.00 O ATOM 75 CB SER A 5 6.130 0.063 2.523 1.00 0.00 C ATOM 76 OG SER A 5 6.726 1.012 3.397 1.00 0.00 O ATOM 0 H SER A 5 4.706 -1.676 1.457 1.00 0.00 H new ATOM 0 HA SER A 5 4.820 -0.555 4.121 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.762 -0.822 2.443 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.040 0.481 1.521 1.00 0.00 H new ATOM 0 HG SER A 5 6.051 1.663 3.683 1.00 0.00 H new ATOM 82 N TYR A 6 2.733 0.634 2.102 1.00 0.00 N ATOM 83 CA TYR A 6 1.756 1.688 1.850 1.00 0.00 C ATOM 84 C TYR A 6 1.129 2.157 3.159 1.00 0.00 C ATOM 85 O TYR A 6 1.023 3.357 3.413 1.00 0.00 O ATOM 86 CB TYR A 6 0.659 1.170 0.918 1.00 0.00 C ATOM 87 CG TYR A 6 -0.250 2.308 0.526 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.369 2.616 1.308 1.00 0.00 C ATOM 89 CD2 TYR A 6 0.027 3.050 -0.630 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.212 3.671 0.935 1.00 0.00 C ATOM 91 CE2 TYR A 6 -0.812 4.105 -0.999 1.00 0.00 C ATOM 92 CZ TYR A 6 -1.932 4.416 -0.218 1.00 0.00 C ATOM 93 OH TYR A 6 -2.761 5.458 -0.582 1.00 0.00 O ATOM 0 H TYR A 6 2.532 -0.253 1.641 1.00 0.00 H new ATOM 0 HA TYR A 6 2.267 2.528 1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.104 0.724 0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.085 0.387 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.582 2.042 2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.888 2.807 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.077 3.910 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.596 4.681 -1.887 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.425 5.871 -1.405 1.00 0.00 H new ATOM 103 N GLY A 7 0.716 1.202 3.988 1.00 0.00 N ATOM 104 CA GLY A 7 0.099 1.524 5.273 1.00 0.00 C ATOM 105 C GLY A 7 -0.884 0.436 5.690 1.00 0.00 C ATOM 106 O GLY A 7 -1.976 0.727 6.180 1.00 0.00 O ATOM 0 H GLY A 7 0.796 0.204 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.871 1.634 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.419 2.481 5.203 1.00 0.00 H new ATOM 110 N ALA A 8 -0.493 -0.817 5.488 1.00 0.00 N ATOM 111 CA ALA A 8 -1.351 -1.943 5.845 1.00 0.00 C ATOM 112 C ALA A 8 -1.600 -1.973 7.349 1.00 0.00 C ATOM 113 O ALA A 8 -2.706 -2.273 7.798 1.00 0.00 O ATOM 114 CB ALA A 8 -0.694 -3.254 5.409 1.00 0.00 C ATOM 0 H ALA A 8 0.405 -1.079 5.082 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.306 -1.825 5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.338 -4.091 5.678 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.543 -3.244 4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.269 -3.362 5.909 1.00 0.00 H new ATOM 120 N GLY A 9 -0.567 -1.655 8.122 1.00 0.00 N ATOM 121 CA GLY A 9 -0.686 -1.646 9.574 1.00 0.00 C ATOM 122 C GLY A 9 0.675 -1.451 10.231 1.00 0.00 C ATOM 123 O GLY A 9 1.048 -2.187 11.146 1.00 0.00 O ATOM 0 H GLY A 9 0.356 -1.402 7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.361 -0.847 9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.126 -2.584 9.912 1.00 0.00 H new ATOM 127 N VAL A 10 1.415 -0.456 9.754 1.00 0.00 N ATOM 128 CA VAL A 10 2.738 -0.170 10.296 1.00 0.00 C ATOM 129 C VAL A 10 2.645 0.233 11.767 1.00 0.00 C ATOM 130 O VAL A 10 3.423 -0.235 12.598 1.00 0.00 O ATOM 131 CB VAL A 10 3.392 0.958 9.491 1.00 0.00 C ATOM 132 CG1 VAL A 10 4.705 1.381 10.154 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.681 0.469 8.070 1.00 0.00 C ATOM 0 H VAL A 10 1.123 0.163 8.997 1.00 0.00 H new ATOM 0 HA VAL A 10 3.346 -1.072 10.222 1.00 0.00 H new ATOM 0 HB VAL A 10 2.714 1.811 9.458 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.163 2.183 9.575 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.505 1.733 11.166 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.384 0.529 10.194 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.146 1.271 7.497 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.355 -0.387 8.110 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.748 0.174 7.590 1.00 0.00 H new ATOM 143 N ALA A 11 1.694 1.110 12.077 1.00 0.00 N ATOM 144 CA ALA A 11 1.518 1.575 13.452 1.00 0.00 C ATOM 145 C ALA A 11 0.232 2.389 13.605 1.00 0.00 C ATOM 146 O ALA A 11 -0.340 2.457 14.692 1.00 0.00 O ATOM 147 CB ALA A 11 2.715 2.435 13.863 1.00 0.00 C ATOM 0 H ALA A 11 1.040 1.510 11.404 1.00 0.00 H new ATOM 0 HA ALA A 11 1.448 0.699 14.097 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.580 2.780 14.888 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.628 1.843 13.796 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.790 3.295 13.198 1.00 0.00 H new ATOM 153 N SER A 12 -0.212 3.010 12.517 1.00 0.00 N ATOM 154 CA SER A 12 -1.423 3.822 12.550 1.00 0.00 C ATOM 155 C SER A 12 -2.647 2.969 12.860 1.00 0.00 C ATOM 156 O SER A 12 -3.714 3.492 13.176 1.00 0.00 O ATOM 157 CB SER A 12 -1.621 4.515 11.203 1.00 0.00 C ATOM 158 OG SER A 12 -1.737 3.530 10.182 1.00 0.00 O ATOM 0 H SER A 12 0.246 2.967 11.606 1.00 0.00 H new ATOM 0 HA SER A 12 -1.308 4.567 13.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.516 5.137 11.228 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.780 5.176 10.993 1.00 0.00 H new ATOM 0 HG SER A 12 -1.866 3.970 9.316 1.00 0.00 H new ATOM 164 N LEU A 13 -2.497 1.652 12.761 1.00 0.00 N ATOM 165 CA LEU A 13 -3.607 0.740 13.031 1.00 0.00 C ATOM 166 C LEU A 13 -3.677 0.382 14.525 1.00 0.00 C ATOM 167 O LEU A 13 -4.658 0.712 15.192 1.00 0.00 O ATOM 168 CB LEU A 13 -3.451 -0.531 12.164 1.00 0.00 C ATOM 169 CG LEU A 13 -4.221 -0.395 10.832 1.00 0.00 C ATOM 170 CD1 LEU A 13 -5.746 -0.377 11.078 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.787 0.895 10.112 1.00 0.00 C ATOM 0 H LEU A 13 -1.625 1.193 12.498 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.543 1.235 12.771 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.395 -0.708 11.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.820 -1.397 12.714 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.987 -1.256 10.206 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.267 -0.280 10.125 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.047 -1.305 11.564 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.001 0.467 11.718 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.332 0.988 9.173 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.004 1.756 10.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.717 0.856 9.908 1.00 0.00 H new ATOM 183 N PRO A 14 -2.682 -0.285 15.061 1.00 0.00 N ATOM 184 CA PRO A 14 -2.672 -0.687 16.505 1.00 0.00 C ATOM 185 C PRO A 14 -2.774 0.500 17.470 1.00 0.00 C ATOM 186 O PRO A 14 -3.448 0.411 18.495 1.00 0.00 O ATOM 187 CB PRO A 14 -1.326 -1.417 16.672 1.00 0.00 C ATOM 188 CG PRO A 14 -0.490 -0.955 15.525 1.00 0.00 C ATOM 189 CD PRO A 14 -1.464 -0.734 14.375 1.00 0.00 C ATOM 0 HA PRO A 14 -3.538 -1.302 16.749 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.859 -1.170 17.625 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.459 -2.499 16.653 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.041 -0.036 15.772 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.263 -1.698 15.264 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.097 0.014 13.672 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.634 -1.649 13.807 1.00 0.00 H new ATOM 197 N LEU A 15 -2.091 1.594 17.158 1.00 0.00 N ATOM 198 CA LEU A 15 -2.114 2.757 18.040 1.00 0.00 C ATOM 199 C LEU A 15 -3.528 3.309 18.162 1.00 0.00 C ATOM 200 O LEU A 15 -3.990 3.625 19.259 1.00 0.00 O ATOM 201 CB LEU A 15 -1.180 3.843 17.496 1.00 0.00 C ATOM 202 CG LEU A 15 0.278 3.372 17.588 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.181 4.383 16.872 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.715 3.232 19.062 1.00 0.00 C ATOM 0 H LEU A 15 -1.524 1.702 16.317 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.773 2.448 19.028 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.434 4.068 16.460 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.310 4.765 18.063 1.00 0.00 H new ATOM 0 HG LEU A 15 0.365 2.396 17.111 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.218 4.053 16.935 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.886 4.457 15.825 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.082 5.359 17.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.751 2.897 19.104 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.625 4.197 19.561 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.078 2.503 19.563 1.00 0.00 H new ATOM 216 N LEU A 16 -4.217 3.406 17.035 1.00 0.00 N ATOM 217 CA LEU A 16 -5.587 3.904 17.032 1.00 0.00 C ATOM 218 C LEU A 16 -6.511 2.921 17.750 1.00 0.00 C ATOM 219 O LEU A 16 -7.421 3.327 18.471 1.00 0.00 O ATOM 220 CB LEU A 16 -6.063 4.137 15.585 1.00 0.00 C ATOM 221 CG LEU A 16 -5.670 5.546 15.121 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.167 5.771 15.328 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.017 5.700 13.637 1.00 0.00 C ATOM 0 H LEU A 16 -3.855 3.149 16.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.617 4.855 17.565 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.621 3.392 14.924 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.144 4.015 15.525 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.218 6.285 15.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.900 6.774 14.995 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.925 5.663 16.385 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.606 5.036 14.751 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.740 6.699 13.300 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.470 4.957 13.056 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.088 5.553 13.497 1.00 0.00 H new ATOM 235 N ASN A 17 -6.270 1.631 17.541 1.00 0.00 N ATOM 236 CA ASN A 17 -7.090 0.602 18.168 1.00 0.00 C ATOM 237 C ASN A 17 -6.982 0.685 19.687 1.00 0.00 C ATOM 238 O ASN A 17 -7.979 0.552 20.397 1.00 0.00 O ATOM 239 CB ASN A 17 -6.638 -0.781 17.696 1.00 0.00 C ATOM 240 CG ASN A 17 -6.976 -0.960 16.219 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.993 -0.449 15.748 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.181 -1.660 15.458 1.00 0.00 N ATOM 0 H ASN A 17 -5.520 1.276 16.948 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.129 0.763 17.880 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.565 -0.895 17.849 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.128 -1.555 18.287 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.401 -1.786 14.470 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.340 -2.082 15.851 1.00 0.00 H new ATOM 249 N VAL A 18 -5.771 0.917 20.183 1.00 0.00 N ATOM 250 CA VAL A 18 -5.558 1.028 21.621 1.00 0.00 C ATOM 251 C VAL A 18 -6.311 2.238 22.167 1.00 0.00 C ATOM 252 O VAL A 18 -6.997 2.147 23.185 1.00 0.00 O ATOM 253 CB VAL A 18 -4.061 1.158 21.921 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.853 1.493 23.402 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.365 -0.168 21.603 1.00 0.00 C ATOM 0 H VAL A 18 -4.930 1.031 19.617 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.937 0.129 22.107 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.640 1.955 21.308 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.787 1.584 23.608 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.349 2.435 23.635 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.275 0.699 24.017 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.299 -0.080 21.815 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.793 -0.960 22.218 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.506 -0.410 20.550 1.00 0.00 H new ATOM 265 N ILE A 19 -6.182 3.368 21.477 1.00 0.00 N ATOM 266 CA ILE A 19 -6.861 4.586 21.895 1.00 0.00 C ATOM 267 C ILE A 19 -8.370 4.385 21.812 1.00 0.00 C ATOM 268 O ILE A 19 -9.114 4.773 22.712 1.00 0.00 O ATOM 269 CB ILE A 19 -6.445 5.752 20.994 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.967 6.069 21.224 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.286 6.989 21.326 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.477 7.028 20.138 1.00 0.00 C ATOM 0 H ILE A 19 -5.618 3.463 20.633 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.583 4.815 22.924 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.604 5.476 19.952 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.829 6.516 22.208 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.380 5.151 21.206 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.986 7.816 20.682 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.341 6.766 21.164 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.130 7.266 22.369 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.423 7.255 20.301 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.601 6.564 19.160 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.057 7.950 20.178 1.00 0.00 H new ATOM 284 N ALA A 20 -8.808 3.772 20.717 1.00 0.00 N ATOM 285 CA ALA A 20 -10.227 3.514 20.507 1.00 0.00 C ATOM 286 C ALA A 20 -10.651 2.245 21.239 1.00 0.00 C ATOM 287 O ALA A 20 -11.840 1.936 21.320 1.00 0.00 O ATOM 288 CB ALA A 20 -10.511 3.358 19.011 1.00 0.00 C ATOM 0 H ALA A 20 -8.202 3.446 19.964 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.795 4.357 20.900 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.573 3.165 18.860 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.231 4.274 18.490 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.931 2.524 18.616 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.739 1.485 21.780 1.00 0.00 N TER 297 NH2 A 21