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= -0.0212 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -51:sc= 0.271 USER MOD Single : A 17 ASN : amide:sc= -1.94! C(o=-1.9!,f=-4.3!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.510 -2.547 -1.712 1.00 0.00 C HETATM 2 O ACE A 0 7.738 -2.352 -2.906 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.398 -1.379 -0.740 1.00 0.00 C HETATM 0 H1 ACE A 0 6.409 -1.380 -0.282 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.157 -1.477 0.036 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.548 -0.443 -1.278 1.00 0.00 H new ATOM 7 N LEU A 1 7.352 -3.761 -1.194 1.00 0.00 N ATOM 8 CA LEU A 1 7.440 -4.954 -2.028 1.00 0.00 C ATOM 9 C LEU A 1 6.340 -4.955 -3.087 1.00 0.00 C ATOM 10 O LEU A 1 6.581 -5.298 -4.243 1.00 0.00 O ATOM 11 CB LEU A 1 7.314 -6.211 -1.162 1.00 0.00 C ATOM 12 CG LEU A 1 8.560 -6.367 -0.276 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.302 -7.467 0.759 1.00 0.00 C ATOM 14 CD2 LEU A 1 9.792 -6.736 -1.132 1.00 0.00 C ATOM 0 H LEU A 1 7.164 -3.944 -0.208 1.00 0.00 H new ATOM 0 HA LEU A 1 8.409 -4.950 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.421 -6.146 -0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.197 -7.089 -1.797 1.00 0.00 H new ATOM 0 HG LEU A 1 8.761 -5.421 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.181 -7.584 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.445 -7.193 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.095 -8.407 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.664 -6.842 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.607 -7.677 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.975 -5.949 -1.864 1.00 0.00 H new ATOM 26 N GLY A 2 5.133 -4.568 -2.686 1.00 0.00 N ATOM 27 CA GLY A 2 4.012 -4.530 -3.615 1.00 0.00 C ATOM 28 C GLY A 2 2.815 -3.808 -3.007 1.00 0.00 C ATOM 29 O GLY A 2 2.159 -3.008 -3.674 1.00 0.00 O ATOM 0 H GLY A 2 4.909 -4.279 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.315 -4.027 -4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.727 -5.546 -3.887 1.00 0.00 H new ATOM 33 N LEU A 3 2.532 -4.096 -1.738 1.00 0.00 N ATOM 34 CA LEU A 3 1.407 -3.466 -1.043 1.00 0.00 C ATOM 35 C LEU A 3 1.744 -3.274 0.438 1.00 0.00 C ATOM 36 O LEU A 3 0.858 -3.066 1.266 1.00 0.00 O ATOM 37 CB LEU A 3 0.113 -4.309 -1.201 1.00 0.00 C ATOM 38 CG LEU A 3 0.444 -5.739 -1.624 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.209 -6.437 -0.500 1.00 0.00 C ATOM 40 CD2 LEU A 3 -0.863 -6.481 -1.889 1.00 0.00 C ATOM 0 H LEU A 3 3.062 -4.758 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 3 1.229 -2.490 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.435 -4.322 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.539 -3.847 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 3 1.059 -5.732 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.446 -7.458 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.133 -5.895 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.595 -6.457 0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.645 -7.505 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.466 -6.492 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.413 -5.977 -2.683 1.00 0.00 H new ATOM 52 N LEU A 4 3.029 -3.340 0.757 1.00 0.00 N ATOM 53 CA LEU A 4 3.475 -3.163 2.134 1.00 0.00 C ATOM 54 C LEU A 4 3.116 -1.760 2.623 1.00 0.00 C ATOM 55 O LEU A 4 2.698 -1.572 3.764 1.00 0.00 O ATOM 56 CB LEU A 4 4.994 -3.376 2.214 1.00 0.00 C ATOM 57 CG LEU A 4 5.430 -3.691 3.658 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.881 -4.188 3.639 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.312 -2.436 4.558 1.00 0.00 C ATOM 0 H LEU A 4 3.778 -3.514 0.087 1.00 0.00 H new ATOM 0 HA LEU A 4 2.977 -3.894 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.286 -4.194 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.510 -2.483 1.861 1.00 0.00 H new ATOM 0 HG LEU A 4 4.776 -4.461 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.201 -4.414 4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.949 -5.088 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.525 -3.415 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.625 -2.685 5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.950 -1.645 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.277 -2.094 4.572 1.00 0.00 H new ATOM 71 N SER A 5 3.289 -0.779 1.744 1.00 0.00 N ATOM 72 CA SER A 5 2.999 0.610 2.085 1.00 0.00 C ATOM 73 C SER A 5 1.618 0.754 2.722 1.00 0.00 C ATOM 74 O SER A 5 1.436 1.550 3.642 1.00 0.00 O ATOM 75 CB SER A 5 3.066 1.469 0.823 1.00 0.00 C ATOM 76 OG SER A 5 2.009 1.096 -0.052 1.00 0.00 O ATOM 0 H SER A 5 3.628 -0.919 0.792 1.00 0.00 H new ATOM 0 HA SER A 5 3.744 0.943 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.984 2.525 1.082 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.028 1.336 0.328 1.00 0.00 H new ATOM 0 HG SER A 5 2.046 1.645 -0.863 1.00 0.00 H new ATOM 82 N TYR A 6 0.645 -0.013 2.237 1.00 0.00 N ATOM 83 CA TYR A 6 -0.705 0.063 2.790 1.00 0.00 C ATOM 84 C TYR A 6 -0.699 -0.336 4.262 1.00 0.00 C ATOM 85 O TYR A 6 -1.318 0.325 5.096 1.00 0.00 O ATOM 86 CB TYR A 6 -1.656 -0.859 2.023 1.00 0.00 C ATOM 87 CG TYR A 6 -1.779 -0.395 0.589 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.484 0.776 0.290 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.196 -1.142 -0.438 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.601 1.200 -1.042 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.310 -0.724 -1.765 1.00 0.00 C ATOM 92 CZ TYR A 6 -2.013 0.449 -2.069 1.00 0.00 C ATOM 93 OH TYR A 6 -2.128 0.864 -3.380 1.00 0.00 O ATOM 0 H TYR A 6 0.761 -0.683 1.476 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.050 1.093 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.285 -1.884 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.637 -0.861 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.937 1.352 1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.655 -2.047 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.144 2.104 -1.276 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.857 -1.304 -2.556 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.662 0.231 -3.966 1.00 0.00 H new ATOM 103 N GLY A 7 0.005 -1.419 4.573 1.00 0.00 N ATOM 104 CA GLY A 7 0.088 -1.897 5.946 1.00 0.00 C ATOM 105 C GLY A 7 0.865 -0.911 6.805 1.00 0.00 C ATOM 106 O GLY A 7 0.585 -0.748 7.992 1.00 0.00 O ATOM 0 H GLY A 7 0.523 -1.979 3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.915 -2.031 6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.575 -2.872 5.970 1.00 0.00 H new ATOM 110 N ALA A 8 1.851 -0.264 6.195 1.00 0.00 N ATOM 111 CA ALA A 8 2.677 0.697 6.908 1.00 0.00 C ATOM 112 C ALA A 8 1.837 1.868 7.410 1.00 0.00 C ATOM 113 O ALA A 8 2.069 2.381 8.505 1.00 0.00 O ATOM 114 CB ALA A 8 3.784 1.218 5.990 1.00 0.00 C ATOM 0 H ALA A 8 2.096 -0.388 5.213 1.00 0.00 H new ATOM 0 HA ALA A 8 3.122 0.193 7.766 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.398 1.937 6.532 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.406 0.385 5.661 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.338 1.703 5.122 1.00 0.00 H new ATOM 120 N GLY A 9 0.864 2.286 6.609 1.00 0.00 N ATOM 121 CA GLY A 9 0.003 3.397 6.995 1.00 0.00 C ATOM 122 C GLY A 9 -0.826 3.026 8.217 1.00 0.00 C ATOM 123 O GLY A 9 -0.942 3.803 9.164 1.00 0.00 O ATOM 0 H GLY A 9 0.653 1.878 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.609 4.277 7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.655 3.660 6.167 1.00 0.00 H new ATOM 127 N VAL A 10 -1.392 1.826 8.185 1.00 0.00 N ATOM 128 CA VAL A 10 -2.202 1.341 9.294 1.00 0.00 C ATOM 129 C VAL A 10 -1.315 1.012 10.488 1.00 0.00 C ATOM 130 O VAL A 10 -1.768 1.020 11.631 1.00 0.00 O ATOM 131 CB VAL A 10 -2.973 0.093 8.862 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.816 -0.418 10.031 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.889 0.443 7.687 1.00 0.00 C ATOM 0 H VAL A 10 -1.305 1.173 7.406 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.908 2.119 9.584 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.269 -0.682 8.558 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.365 -1.307 9.722 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.164 -0.667 10.868 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.521 0.355 10.337 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.439 -0.445 7.378 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.592 1.218 7.992 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.288 0.806 6.853 1.00 0.00 H new ATOM 143 N ALA A 11 -0.048 0.723 10.212 1.00 0.00 N ATOM 144 CA ALA A 11 0.892 0.390 11.273 1.00 0.00 C ATOM 145 C ALA A 11 0.316 -0.710 12.157 1.00 0.00 C ATOM 146 O ALA A 11 0.545 -0.735 13.366 1.00 0.00 O ATOM 147 CB ALA A 11 1.186 1.631 12.117 1.00 0.00 C ATOM 0 H ALA A 11 0.348 0.713 9.272 1.00 0.00 H new ATOM 0 HA ALA A 11 1.819 0.035 10.823 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.890 1.374 12.909 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.618 2.407 11.485 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.260 1.998 12.560 1.00 0.00 H new ATOM 153 N SER A 12 -0.436 -1.616 11.541 1.00 0.00 N ATOM 154 CA SER A 12 -1.050 -2.721 12.272 1.00 0.00 C ATOM 155 C SER A 12 -2.066 -2.200 13.288 1.00 0.00 C ATOM 156 O SER A 12 -2.429 -2.901 14.232 1.00 0.00 O ATOM 157 CB SER A 12 0.025 -3.537 12.992 1.00 0.00 C ATOM 158 OG SER A 12 -0.508 -4.807 13.349 1.00 0.00 O ATOM 0 H SER A 12 -0.635 -1.608 10.541 1.00 0.00 H new ATOM 0 HA SER A 12 -1.568 -3.358 11.555 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.895 -3.663 12.347 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.363 -3.008 13.883 1.00 0.00 H new ATOM 0 HG SER A 12 -1.357 -4.684 13.822 1.00 0.00 H new ATOM 164 N LEU A 13 -2.521 -0.968 13.084 1.00 0.00 N ATOM 165 CA LEU A 13 -3.498 -0.361 13.984 1.00 0.00 C ATOM 166 C LEU A 13 -3.031 -0.484 15.435 1.00 0.00 C ATOM 167 O LEU A 13 -3.595 -1.246 16.218 1.00 0.00 O ATOM 168 CB LEU A 13 -4.859 -1.053 13.807 1.00 0.00 C ATOM 169 CG LEU A 13 -6.001 -0.148 14.318 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.430 0.838 13.223 1.00 0.00 C ATOM 171 CD2 LEU A 13 -7.211 -1.012 14.698 1.00 0.00 C ATOM 0 H LEU A 13 -2.232 -0.372 12.308 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.597 0.697 13.741 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.018 -1.289 12.755 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.866 -1.998 14.351 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.643 0.404 15.187 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.236 1.470 13.597 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.581 1.461 12.942 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.778 0.284 12.351 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.016 -0.372 15.059 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.552 -1.566 13.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.926 -1.713 15.483 1.00 0.00 H new ATOM 183 N PRO A 14 -2.004 0.246 15.796 1.00 0.00 N ATOM 184 CA PRO A 14 -1.432 0.225 17.164 1.00 0.00 C ATOM 185 C PRO A 14 -2.015 1.316 18.065 1.00 0.00 C ATOM 186 O PRO A 14 -2.812 1.038 18.961 1.00 0.00 O ATOM 187 CB PRO A 14 0.059 0.467 16.892 1.00 0.00 C ATOM 188 CG PRO A 14 0.111 1.306 15.633 1.00 0.00 C ATOM 189 CD PRO A 14 -1.263 1.180 14.940 1.00 0.00 C ATOM 0 HA PRO A 14 -1.646 -0.700 17.699 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.531 0.984 17.727 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.591 -0.475 16.758 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.326 2.347 15.874 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.907 0.960 14.974 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.766 2.145 14.871 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.165 0.799 13.924 1.00 0.00 H new ATOM 197 N LEU A 15 -1.600 2.553 17.821 1.00 0.00 N ATOM 198 CA LEU A 15 -2.067 3.685 18.611 1.00 0.00 C ATOM 199 C LEU A 15 -3.572 3.871 18.449 1.00 0.00 C ATOM 200 O LEU A 15 -4.278 4.167 19.413 1.00 0.00 O ATOM 201 CB LEU A 15 -1.342 4.961 18.172 1.00 0.00 C ATOM 202 CG LEU A 15 0.146 4.879 18.545 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.886 6.064 17.916 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.325 4.908 20.077 1.00 0.00 C ATOM 0 H LEU A 15 -0.941 2.798 17.082 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.850 3.485 19.660 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.448 5.096 17.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.797 5.829 18.649 1.00 0.00 H new ATOM 0 HG LEU A 15 0.556 3.942 18.168 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.943 6.013 18.177 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.777 6.027 16.832 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.465 6.997 18.291 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.386 4.849 20.321 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.087 5.836 20.474 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.197 4.060 20.520 1.00 0.00 H new ATOM 216 N LEU A 16 -4.054 3.699 17.225 1.00 0.00 N ATOM 217 CA LEU A 16 -5.476 3.855 16.950 1.00 0.00 C ATOM 218 C LEU A 16 -6.279 2.833 17.753 1.00 0.00 C ATOM 219 O LEU A 16 -7.329 3.153 18.309 1.00 0.00 O ATOM 220 CB LEU A 16 -5.737 3.660 15.450 1.00 0.00 C ATOM 221 CG LEU A 16 -5.391 4.942 14.689 1.00 0.00 C ATOM 222 CD1 LEU A 16 -3.928 5.311 14.947 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.599 4.714 13.189 1.00 0.00 C ATOM 0 H LEU A 16 -3.487 3.454 16.413 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.788 4.858 17.242 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.139 2.830 15.073 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.783 3.400 15.285 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.036 5.752 15.030 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.682 6.224 14.405 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.776 5.471 16.014 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.283 4.501 14.606 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.353 5.626 12.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.952 3.904 12.851 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.640 4.449 13.002 1.00 0.00 H new ATOM 235 N ASN A 17 -5.775 1.604 17.808 1.00 0.00 N ATOM 236 CA ASN A 17 -6.453 0.545 18.547 1.00 0.00 C ATOM 237 C ASN A 17 -6.516 0.882 20.033 1.00 0.00 C ATOM 238 O ASN A 17 -7.543 0.684 20.683 1.00 0.00 O ATOM 239 CB ASN A 17 -5.704 -0.775 18.363 1.00 0.00 C ATOM 240 CG ASN A 17 -6.414 -1.889 19.124 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.304 -1.621 19.931 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.071 -3.131 18.916 1.00 0.00 N ATOM 0 H ASN A 17 -4.907 1.319 17.354 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.468 0.452 18.161 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.648 -1.026 17.304 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.680 -0.674 18.722 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.541 -3.881 19.423 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.333 -3.351 18.247 1.00 0.00 H new ATOM 249 N VAL A 18 -5.408 1.390 20.565 1.00 0.00 N ATOM 250 CA VAL A 18 -5.350 1.750 21.977 1.00 0.00 C ATOM 251 C VAL A 18 -6.318 2.890 22.270 1.00 0.00 C ATOM 252 O VAL A 18 -7.077 2.843 23.238 1.00 0.00 O ATOM 253 CB VAL A 18 -3.923 2.168 22.348 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.894 2.698 23.783 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.996 0.955 22.238 1.00 0.00 C ATOM 0 H VAL A 18 -4.547 1.560 20.046 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.637 0.884 22.574 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.589 2.952 21.668 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.877 2.994 24.041 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.555 3.561 23.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.229 1.918 24.466 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.980 1.249 22.501 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.336 0.174 22.919 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.011 0.577 21.216 1.00 0.00 H new ATOM 265 N ILE A 19 -6.284 3.913 21.423 1.00 0.00 N ATOM 266 CA ILE A 19 -7.164 5.060 21.593 1.00 0.00 C ATOM 267 C ILE A 19 -8.616 4.633 21.414 1.00 0.00 C ATOM 268 O ILE A 19 -9.494 5.032 22.181 1.00 0.00 O ATOM 269 CB ILE A 19 -6.811 6.145 20.571 1.00 0.00 C ATOM 270 CG1 ILE A 19 -5.424 6.704 20.895 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.847 7.275 20.631 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.940 7.574 19.733 1.00 0.00 C ATOM 0 H ILE A 19 -5.661 3.970 20.618 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.033 5.461 22.598 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.812 5.716 19.569 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.462 7.292 21.812 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.723 5.888 21.069 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.590 8.043 19.902 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.835 6.875 20.404 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.853 7.711 21.630 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.952 7.972 19.964 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.886 6.972 18.826 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.637 8.398 19.581 1.00 0.00 H new ATOM 284 N ALA A 20 -8.857 3.814 20.395 1.00 0.00 N ATOM 285 CA ALA A 20 -10.204 3.326 20.112 1.00 0.00 C ATOM 286 C ALA A 20 -10.503 2.077 20.936 1.00 0.00 C ATOM 287 O ALA A 20 -11.613 1.548 20.887 1.00 0.00 O ATOM 288 CB ALA A 20 -10.336 2.999 18.623 1.00 0.00 C ATOM 0 H ALA A 20 -8.141 3.475 19.753 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.918 4.105 20.379 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.343 2.635 18.418 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.148 3.897 18.035 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.611 2.231 18.354 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.569 1.569 21.692 1.00 0.00 N TER 297 NH2 A 21