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 -26:sc= 0.388 USER MOD Single : A 17 ASN : amide:sc= -0.0918 K(o=-0.092,f=-2.3!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.595 -8.363 3.259 1.00 0.00 C HETATM 2 O ACE A 0 4.453 -8.790 2.488 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.952 -7.977 4.690 1.00 0.00 C HETATM 0 H1 ACE A 0 3.721 -6.924 4.851 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.375 -8.586 5.386 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.016 -8.145 4.858 1.00 0.00 H new ATOM 7 N LEU A 1 2.321 -8.210 2.913 1.00 0.00 N ATOM 8 CA LEU A 1 1.856 -8.544 1.572 1.00 0.00 C ATOM 9 C LEU A 1 2.536 -7.654 0.537 1.00 0.00 C ATOM 10 O LEU A 1 2.935 -8.118 -0.530 1.00 0.00 O ATOM 11 CB LEU A 1 0.338 -8.358 1.487 1.00 0.00 C ATOM 12 CG LEU A 1 -0.374 -9.421 2.337 1.00 0.00 C ATOM 13 CD1 LEU A 1 -1.854 -9.044 2.471 1.00 0.00 C ATOM 14 CD2 LEU A 1 -0.256 -10.814 1.683 1.00 0.00 C ATOM 0 H LEU A 1 1.596 -7.859 3.539 1.00 0.00 H new ATOM 0 HA LEU A 1 2.108 -9.584 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.066 -7.361 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.012 -8.433 0.449 1.00 0.00 H new ATOM 0 HG LEU A 1 0.096 -9.460 3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.367 -9.794 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.939 -8.070 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.309 -9.000 1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.767 -11.551 2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.713 -10.791 0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.796 -11.085 1.591 1.00 0.00 H new ATOM 26 N GLY A 2 2.667 -6.370 0.863 1.00 0.00 N ATOM 27 CA GLY A 2 3.304 -5.420 -0.045 1.00 0.00 C ATOM 28 C GLY A 2 2.863 -3.994 0.260 1.00 0.00 C ATOM 29 O GLY A 2 3.642 -3.050 0.122 1.00 0.00 O ATOM 0 H GLY A 2 2.343 -5.966 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.388 -5.496 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.051 -5.670 -1.075 1.00 0.00 H new ATOM 33 N LEU A 3 1.608 -3.841 0.677 1.00 0.00 N ATOM 34 CA LEU A 3 1.071 -2.520 1.003 1.00 0.00 C ATOM 35 C LEU A 3 1.314 -2.188 2.471 1.00 0.00 C ATOM 36 O LEU A 3 1.086 -1.059 2.904 1.00 0.00 O ATOM 37 CB LEU A 3 -0.435 -2.483 0.724 1.00 0.00 C ATOM 38 CG LEU A 3 -0.702 -2.676 -0.777 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.212 -2.817 -1.002 1.00 0.00 C ATOM 40 CD2 LEU A 3 -0.173 -1.466 -1.576 1.00 0.00 C ATOM 0 H LEU A 3 0.947 -4.609 0.797 1.00 0.00 H new ATOM 0 HA LEU A 3 1.580 -1.783 0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.937 -3.265 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.850 -1.531 1.055 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.188 -3.574 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.410 -2.954 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.583 -3.680 -0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.718 -1.917 -0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.369 -1.617 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.676 -0.560 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.901 -1.366 -1.416 1.00 0.00 H new ATOM 52 N LEU A 4 1.773 -3.174 3.238 1.00 0.00 N ATOM 53 CA LEU A 4 2.031 -2.952 4.656 1.00 0.00 C ATOM 54 C LEU A 4 3.115 -1.892 4.830 1.00 0.00 C ATOM 55 O LEU A 4 2.960 -0.959 5.619 1.00 0.00 O ATOM 56 CB LEU A 4 2.471 -4.268 5.313 1.00 0.00 C ATOM 57 CG LEU A 4 2.739 -4.068 6.814 1.00 0.00 C ATOM 58 CD1 LEU A 4 1.440 -3.686 7.540 1.00 0.00 C ATOM 59 CD2 LEU A 4 3.286 -5.375 7.397 1.00 0.00 C ATOM 0 H LEU A 4 1.971 -4.119 2.908 1.00 0.00 H new ATOM 0 HA LEU A 4 1.117 -2.601 5.136 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.698 -5.024 5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.372 -4.640 4.825 1.00 0.00 H new ATOM 0 HG LEU A 4 3.464 -3.265 6.948 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.644 -3.547 8.602 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.049 -2.759 7.122 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.705 -4.480 7.412 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.480 -5.245 8.462 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.555 -6.171 7.256 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.213 -5.640 6.889 1.00 0.00 H new ATOM 71 N SER A 5 4.205 -2.031 4.083 1.00 0.00 N ATOM 72 CA SER A 5 5.295 -1.066 4.161 1.00 0.00 C ATOM 73 C SER A 5 4.816 0.301 3.685 1.00 0.00 C ATOM 74 O SER A 5 5.100 1.326 4.305 1.00 0.00 O ATOM 75 CB SER A 5 6.468 -1.529 3.299 1.00 0.00 C ATOM 76 OG SER A 5 6.915 -2.799 3.758 1.00 0.00 O ATOM 0 H SER A 5 4.357 -2.794 3.423 1.00 0.00 H new ATOM 0 HA SER A 5 5.623 -0.990 5.198 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.164 -1.593 2.254 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.280 -0.804 3.350 1.00 0.00 H new ATOM 0 HG SER A 5 7.667 -3.100 3.206 1.00 0.00 H new ATOM 82 N TYR A 6 4.079 0.297 2.580 1.00 0.00 N ATOM 83 CA TYR A 6 3.546 1.528 2.010 1.00 0.00 C ATOM 84 C TYR A 6 2.578 2.200 2.978 1.00 0.00 C ATOM 85 O TYR A 6 2.649 3.408 3.204 1.00 0.00 O ATOM 86 CB TYR A 6 2.832 1.211 0.693 1.00 0.00 C ATOM 87 CG TYR A 6 2.197 2.465 0.137 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.004 3.493 -0.367 1.00 0.00 C ATOM 89 CD2 TYR A 6 0.803 2.598 0.121 1.00 0.00 C ATOM 90 CE1 TYR A 6 2.416 4.652 -0.887 1.00 0.00 C ATOM 91 CE2 TYR A 6 0.216 3.756 -0.400 1.00 0.00 C ATOM 92 CZ TYR A 6 1.023 4.783 -0.905 1.00 0.00 C ATOM 93 OH TYR A 6 0.442 5.926 -1.417 1.00 0.00 O ATOM 0 H TYR A 6 3.837 -0.547 2.061 1.00 0.00 H new ATOM 0 HA TYR A 6 4.372 2.214 1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.542 0.803 -0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.070 0.449 0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.079 3.391 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.181 1.806 0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.038 5.445 -1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.859 3.858 -0.413 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.533 5.853 -1.355 1.00 0.00 H new ATOM 103 N GLY A 7 1.673 1.408 3.546 1.00 0.00 N ATOM 104 CA GLY A 7 0.687 1.929 4.490 1.00 0.00 C ATOM 105 C GLY A 7 1.235 1.919 5.913 1.00 0.00 C ATOM 106 O GLY A 7 0.472 1.934 6.880 1.00 0.00 O ATOM 0 H GLY A 7 1.601 0.406 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.412 2.946 4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.221 1.328 4.442 1.00 0.00 H new ATOM 110 N ALA A 8 2.557 1.895 6.035 1.00 0.00 N ATOM 111 CA ALA A 8 3.196 1.883 7.347 1.00 0.00 C ATOM 112 C ALA A 8 3.024 3.229 8.048 1.00 0.00 C ATOM 113 O ALA A 8 3.931 3.699 8.735 1.00 0.00 O ATOM 114 CB ALA A 8 4.687 1.577 7.199 1.00 0.00 C ATOM 0 H ALA A 8 3.205 1.884 5.247 1.00 0.00 H new ATOM 0 HA ALA A 8 2.720 1.109 7.949 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.156 1.570 8.183 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.813 0.601 6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.155 2.341 6.579 1.00 0.00 H new ATOM 120 N GLY A 9 1.858 3.844 7.871 1.00 0.00 N ATOM 121 CA GLY A 9 1.586 5.136 8.495 1.00 0.00 C ATOM 122 C GLY A 9 0.087 5.395 8.590 1.00 0.00 C ATOM 123 O GLY A 9 -0.439 5.665 9.669 1.00 0.00 O ATOM 0 H GLY A 9 1.093 3.474 7.307 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.026 5.162 9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.059 5.929 7.917 1.00 0.00 H new ATOM 127 N VAL A 10 -0.597 5.317 7.452 1.00 0.00 N ATOM 128 CA VAL A 10 -2.036 5.552 7.422 1.00 0.00 C ATOM 129 C VAL A 10 -2.767 4.518 8.270 1.00 0.00 C ATOM 130 O VAL A 10 -3.646 4.862 9.056 1.00 0.00 O ATOM 131 CB VAL A 10 -2.545 5.483 5.981 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.069 5.609 5.963 1.00 0.00 C ATOM 133 CG2 VAL A 10 -1.930 6.625 5.167 1.00 0.00 C ATOM 0 H VAL A 10 -0.182 5.095 6.547 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.231 6.543 7.831 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.258 4.526 5.544 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.426 5.559 4.934 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.508 4.795 6.539 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.360 6.563 6.402 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.292 6.576 4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.215 7.580 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.844 6.532 5.173 1.00 0.00 H new ATOM 143 N ALA A 11 -2.403 3.250 8.100 1.00 0.00 N ATOM 144 CA ALA A 11 -3.034 2.168 8.853 1.00 0.00 C ATOM 145 C ALA A 11 -2.400 2.032 10.235 1.00 0.00 C ATOM 146 O ALA A 11 -2.945 1.365 11.116 1.00 0.00 O ATOM 147 CB ALA A 11 -2.885 0.851 8.092 1.00 0.00 C ATOM 0 H ALA A 11 -1.678 2.946 7.451 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.091 2.404 8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.357 0.048 8.658 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.364 0.938 7.117 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.827 0.626 7.957 1.00 0.00 H new ATOM 153 N SER A 12 -1.249 2.667 10.415 1.00 0.00 N ATOM 154 CA SER A 12 -0.545 2.613 11.692 1.00 0.00 C ATOM 155 C SER A 12 -1.318 3.370 12.765 1.00 0.00 C ATOM 156 O SER A 12 -0.991 3.300 13.948 1.00 0.00 O ATOM 157 CB SER A 12 0.854 3.214 11.546 1.00 0.00 C ATOM 158 OG SER A 12 1.549 3.087 12.779 1.00 0.00 O ATOM 0 H SER A 12 -0.784 3.223 9.697 1.00 0.00 H new ATOM 0 HA SER A 12 -0.460 1.569 11.992 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.401 2.704 10.753 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.784 4.264 11.261 1.00 0.00 H new ATOM 0 HG SER A 12 0.904 3.042 13.515 1.00 0.00 H new ATOM 164 N LEU A 13 -2.338 4.114 12.340 1.00 0.00 N ATOM 165 CA LEU A 13 -3.150 4.902 13.266 1.00 0.00 C ATOM 166 C LEU A 13 -4.350 4.086 13.778 1.00 0.00 C ATOM 167 O LEU A 13 -4.433 3.790 14.971 1.00 0.00 O ATOM 168 CB LEU A 13 -3.622 6.196 12.558 1.00 0.00 C ATOM 169 CG LEU A 13 -2.709 7.378 12.919 1.00 0.00 C ATOM 170 CD1 LEU A 13 -1.303 7.130 12.368 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.275 8.660 12.301 1.00 0.00 C ATOM 0 H LEU A 13 -2.621 4.188 11.363 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.545 5.169 14.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.621 6.046 11.478 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.648 6.421 12.848 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.660 7.480 14.003 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.658 7.970 12.626 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.898 6.215 12.802 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.350 7.028 11.284 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.630 9.502 12.555 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.321 8.552 11.217 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.277 8.840 12.691 1.00 0.00 H new ATOM 183 N PRO A 14 -5.281 3.733 12.924 1.00 0.00 N ATOM 184 CA PRO A 14 -6.495 2.955 13.332 1.00 0.00 C ATOM 185 C PRO A 14 -6.155 1.594 13.950 1.00 0.00 C ATOM 186 O PRO A 14 -6.757 1.195 14.946 1.00 0.00 O ATOM 187 CB PRO A 14 -7.286 2.793 12.020 1.00 0.00 C ATOM 188 CG PRO A 14 -6.282 2.998 10.934 1.00 0.00 C ATOM 189 CD PRO A 14 -5.289 4.017 11.483 1.00 0.00 C ATOM 0 HA PRO A 14 -7.057 3.468 14.113 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.742 1.805 11.954 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.093 3.522 11.954 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.784 2.063 10.679 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.757 3.364 10.024 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.300 3.893 11.042 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.605 5.039 11.276 1.00 0.00 H new ATOM 197 N LEU A 15 -5.205 0.884 13.353 1.00 0.00 N ATOM 198 CA LEU A 15 -4.827 -0.431 13.863 1.00 0.00 C ATOM 199 C LEU A 15 -4.264 -0.314 15.275 1.00 0.00 C ATOM 200 O LEU A 15 -4.602 -1.100 16.158 1.00 0.00 O ATOM 201 CB LEU A 15 -3.779 -1.068 12.948 1.00 0.00 C ATOM 202 CG LEU A 15 -4.403 -1.420 11.589 1.00 0.00 C ATOM 203 CD1 LEU A 15 -3.292 -1.852 10.626 1.00 0.00 C ATOM 204 CD2 LEU A 15 -5.431 -2.562 11.743 1.00 0.00 C ATOM 0 H LEU A 15 -4.689 1.189 12.528 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.718 -1.059 13.887 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.944 -0.381 12.806 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.376 -1.967 13.415 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.918 -0.544 11.195 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.727 -2.104 9.659 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.580 -1.036 10.503 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.778 -2.724 11.031 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.862 -2.797 10.770 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.935 -3.446 12.143 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.222 -2.250 12.425 1.00 0.00 H new ATOM 216 N LEU A 16 -3.409 0.679 15.478 1.00 0.00 N ATOM 217 CA LEU A 16 -2.807 0.904 16.784 1.00 0.00 C ATOM 218 C LEU A 16 -3.880 1.300 17.797 1.00 0.00 C ATOM 219 O LEU A 16 -3.842 0.878 18.954 1.00 0.00 O ATOM 220 CB LEU A 16 -1.735 2.004 16.686 1.00 0.00 C ATOM 221 CG LEU A 16 -0.402 1.428 16.161 1.00 0.00 C ATOM 222 CD1 LEU A 16 0.304 0.598 17.250 1.00 0.00 C ATOM 223 CD2 LEU A 16 -0.656 0.546 14.929 1.00 0.00 C ATOM 0 H LEU A 16 -3.118 1.339 14.757 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.334 -0.019 17.120 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.080 2.796 16.022 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.580 2.455 17.666 1.00 0.00 H new ATOM 0 HG LEU A 16 0.242 2.263 15.885 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.240 0.203 16.856 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.511 1.231 18.113 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.340 -0.228 17.552 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.291 0.145 14.567 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.318 -0.276 15.200 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.121 1.142 14.144 1.00 0.00 H new ATOM 235 N ASN A 17 -4.830 2.118 17.353 1.00 0.00 N ATOM 236 CA ASN A 17 -5.905 2.574 18.226 1.00 0.00 C ATOM 237 C ASN A 17 -6.736 1.391 18.721 1.00 0.00 C ATOM 238 O ASN A 17 -7.124 1.340 19.887 1.00 0.00 O ATOM 239 CB ASN A 17 -6.805 3.556 17.468 1.00 0.00 C ATOM 240 CG ASN A 17 -6.116 4.911 17.343 1.00 0.00 C ATOM 241 OD1 ASN A 17 -5.163 5.193 18.070 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.543 5.771 16.460 1.00 0.00 N ATOM 0 H ASN A 17 -4.877 2.477 16.399 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.464 3.074 19.088 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.032 3.162 16.477 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.754 3.669 17.991 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.087 6.679 16.371 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.333 5.535 15.859 1.00 0.00 H new ATOM 249 N VAL A 18 -7.003 0.440 17.831 1.00 0.00 N ATOM 250 CA VAL A 18 -7.784 -0.736 18.202 1.00 0.00 C ATOM 251 C VAL A 18 -7.040 -1.541 19.263 1.00 0.00 C ATOM 252 O VAL A 18 -7.624 -1.956 20.263 1.00 0.00 O ATOM 253 CB VAL A 18 -8.045 -1.608 16.967 1.00 0.00 C ATOM 254 CG1 VAL A 18 -8.660 -2.945 17.392 1.00 0.00 C ATOM 255 CG2 VAL A 18 -9.015 -0.883 16.032 1.00 0.00 C ATOM 0 H VAL A 18 -6.695 0.459 16.859 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.741 -0.410 18.610 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.102 -1.793 16.453 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.842 -3.558 16.510 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.974 -3.465 18.060 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.602 -2.764 17.909 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.203 -1.500 15.153 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.954 -0.699 16.554 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.580 0.067 15.722 1.00 0.00 H new ATOM 265 N ILE A 19 -5.747 -1.746 19.039 1.00 0.00 N ATOM 266 CA ILE A 19 -4.931 -2.493 19.985 1.00 0.00 C ATOM 267 C ILE A 19 -4.864 -1.746 21.311 1.00 0.00 C ATOM 268 O ILE A 19 -4.981 -2.342 22.381 1.00 0.00 O ATOM 269 CB ILE A 19 -3.518 -2.681 19.426 1.00 0.00 C ATOM 270 CG1 ILE A 19 -3.579 -3.603 18.206 1.00 0.00 C ATOM 271 CG2 ILE A 19 -2.618 -3.309 20.494 1.00 0.00 C ATOM 272 CD1 ILE A 19 -2.232 -3.583 17.480 1.00 0.00 C ATOM 0 H ILE A 19 -5.246 -1.408 18.217 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.383 -3.472 20.146 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.110 -1.712 19.137 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.821 -4.619 18.517 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.372 -3.279 17.532 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.614 -3.441 20.092 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.577 -2.655 21.365 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.022 -4.278 20.786 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.277 -4.240 16.611 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.009 -2.567 17.155 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.449 -3.928 18.156 1.00 0.00 H new ATOM 284 N ALA A 20 -4.674 -0.434 21.227 1.00 0.00 N ATOM 285 CA ALA A 20 -4.591 0.395 22.422 1.00 0.00 C ATOM 286 C ALA A 20 -5.865 0.267 23.251 1.00 0.00 C ATOM 287 O ALA A 20 -5.807 -0.030 24.445 1.00 0.00 O ATOM 288 CB ALA A 20 -4.378 1.857 22.032 1.00 0.00 C ATOM 0 H ALA A 20 -4.575 0.075 20.349 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.746 0.054 23.020 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.317 2.469 22.932 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.451 1.951 21.466 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.213 2.195 21.419 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.023 0.471 22.684 1.00 0.00 N TER 297 NH2 A 21