USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 23 GLN :FLIP amide:sc= -2.39! C(o=-3.3!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 80 N LEU A 7 -2.886 16.301 12.539 1.00 0.00 N ATOM 81 CA LEU A 7 -2.208 15.139 11.989 1.00 0.00 C ATOM 82 C LEU A 7 -3.240 14.203 11.359 1.00 0.00 C ATOM 83 O LEU A 7 -2.999 13.003 11.231 1.00 0.00 O ATOM 84 CB LEU A 7 -1.340 14.470 13.057 1.00 0.00 C ATOM 85 CG LEU A 7 0.152 14.806 13.017 1.00 0.00 C ATOM 86 CD1 LEU A 7 0.714 14.978 14.430 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.927 13.759 12.215 1.00 0.00 C ATOM 0 HA LEU A 7 -1.522 15.437 11.196 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.728 14.746 14.037 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.451 13.390 12.963 1.00 0.00 H new ATOM 0 HG LEU A 7 0.274 15.760 12.505 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.776 15.216 14.373 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.187 15.788 14.935 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.579 14.053 14.990 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.985 14.021 12.202 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.801 12.780 12.677 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.548 13.729 11.194 1.00 0.00 H new ATOM 98 N THR A 8 -4.369 14.785 10.982 1.00 0.00 N ATOM 99 CA THR A 8 -5.438 14.017 10.368 1.00 0.00 C ATOM 100 C THR A 8 -5.266 13.984 8.848 1.00 0.00 C ATOM 101 O THR A 8 -5.266 12.912 8.243 1.00 0.00 O ATOM 102 CB THR A 8 -6.770 14.621 10.816 1.00 0.00 C ATOM 103 OG1 THR A 8 -6.815 14.363 12.216 1.00 0.00 O ATOM 104 CG2 THR A 8 -7.975 13.860 10.258 1.00 0.00 C ATOM 0 H THR A 8 -4.566 15.780 11.090 1.00 0.00 H new ATOM 0 HA THR A 8 -5.412 12.976 10.689 1.00 0.00 H new ATOM 0 HB THR A 8 -6.820 15.663 10.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.647 14.723 12.588 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.895 14.330 10.606 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.946 13.882 9.169 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.943 12.826 10.601 1.00 0.00 H new ATOM 132 N HIS A 10 -2.857 14.190 7.294 1.00 0.00 N ATOM 133 CA HIS A 10 -1.666 13.419 6.983 1.00 0.00 C ATOM 134 C HIS A 10 -1.952 11.929 7.179 1.00 0.00 C ATOM 135 O HIS A 10 -1.170 11.082 6.749 1.00 0.00 O ATOM 136 CB HIS A 10 -0.473 13.908 7.808 1.00 0.00 C ATOM 137 CG HIS A 10 -0.103 15.351 7.560 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.165 15.935 6.307 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.332 16.319 8.416 1.00 0.00 C ATOM 140 CE1 HIS A 10 0.218 17.199 6.416 1.00 0.00 C ATOM 141 NE2 HIS A 10 0.526 17.434 7.723 1.00 0.00 N ATOM 0 HA HIS A 10 -1.396 13.566 5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.699 13.779 8.866 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.390 13.280 7.587 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.492 16.199 9.477 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.276 17.917 5.611 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.852 18.321 8.106 1.00 0.00 H new ATOM 149 N LEU A 11 -3.075 11.655 7.827 1.00 0.00 N ATOM 150 CA LEU A 11 -3.473 10.282 8.084 1.00 0.00 C ATOM 151 C LEU A 11 -4.178 9.720 6.847 1.00 0.00 C ATOM 152 O LEU A 11 -4.468 8.526 6.783 1.00 0.00 O ATOM 153 CB LEU A 11 -4.312 10.198 9.361 1.00 0.00 C ATOM 154 CG LEU A 11 -5.829 10.152 9.165 1.00 0.00 C ATOM 155 CD1 LEU A 11 -6.281 8.761 8.714 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.559 10.610 10.429 1.00 0.00 C ATOM 0 H LEU A 11 -3.721 12.360 8.181 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.597 9.658 8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.010 9.308 9.913 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.072 11.058 9.987 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.093 10.850 8.370 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.363 8.755 8.582 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.799 8.510 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.004 8.026 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.635 10.568 10.263 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.294 9.956 11.259 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.268 11.633 10.666 1.00 0.00 H new ATOM 167 N LEU A 12 -4.433 10.606 5.897 1.00 0.00 N ATOM 168 CA LEU A 12 -5.098 10.214 4.666 1.00 0.00 C ATOM 169 C LEU A 12 -4.045 9.836 3.621 1.00 0.00 C ATOM 170 O LEU A 12 -4.090 8.744 3.057 1.00 0.00 O ATOM 171 CB LEU A 12 -6.059 11.311 4.203 1.00 0.00 C ATOM 172 CG LEU A 12 -5.693 12.014 2.894 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.706 11.033 1.721 1.00 0.00 C ATOM 174 CD2 LEU A 12 -6.604 13.218 2.646 1.00 0.00 C ATOM 0 H LEU A 12 -4.191 11.595 5.954 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.716 9.331 4.831 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.052 10.874 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.127 12.063 4.989 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.675 12.393 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.442 11.559 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.983 10.238 1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.702 10.602 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.323 13.700 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.640 12.884 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.499 13.929 3.466 1.00 0.00 H new ATOM 185 N ARG A 13 -3.125 10.762 3.394 1.00 0.00 N ATOM 186 CA ARG A 13 -2.063 10.540 2.427 1.00 0.00 C ATOM 187 C ARG A 13 -1.127 9.431 2.912 1.00 0.00 C ATOM 188 O ARG A 13 -0.594 8.667 2.107 1.00 0.00 O ATOM 189 CB ARG A 13 -1.253 11.817 2.195 1.00 0.00 C ATOM 190 CG ARG A 13 -0.680 12.349 3.512 1.00 0.00 C ATOM 191 CD ARG A 13 0.323 13.475 3.257 1.00 0.00 C ATOM 192 NE ARG A 13 1.644 12.906 2.904 1.00 0.00 N ATOM 193 CZ ARG A 13 2.758 13.634 2.748 1.00 0.00 C ATOM 194 NH1 ARG A 13 2.719 14.963 2.913 1.00 0.00 N ATOM 195 NH2 ARG A 13 3.912 13.032 2.428 1.00 0.00 N ATOM 0 H ARG A 13 -3.093 11.667 3.863 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.528 10.243 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.441 11.615 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.887 12.576 1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.490 12.714 4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.193 11.539 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.034 14.115 2.450 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.413 14.101 4.145 1.00 0.00 H new ATOM 0 HE ARG A 13 1.710 11.897 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.841 15.421 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.567 15.517 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.942 12.020 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.760 13.586 2.309 1.00 0.00 H new ATOM 206 N GLU A 14 -0.955 9.377 4.224 1.00 0.00 N ATOM 207 CA GLU A 14 -0.092 8.374 4.825 1.00 0.00 C ATOM 208 C GLU A 14 -0.743 6.992 4.736 1.00 0.00 C ATOM 209 O GLU A 14 -0.115 6.034 4.286 1.00 0.00 O ATOM 210 CB GLU A 14 0.238 8.732 6.275 1.00 0.00 C ATOM 211 CG GLU A 14 1.161 9.950 6.343 1.00 0.00 C ATOM 212 CD GLU A 14 2.620 9.543 6.125 1.00 0.00 C ATOM 213 OE1 GLU A 14 2.979 9.327 4.947 1.00 0.00 O ATOM 214 OE2 GLU A 14 3.344 9.459 7.140 1.00 0.00 O ATOM 0 H GLU A 14 -1.398 10.011 4.888 1.00 0.00 H new ATOM 0 HA GLU A 14 0.845 8.349 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.683 8.938 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.715 7.882 6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.866 10.678 5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.056 10.437 7.313 1.00 0.00 H new ATOM 219 N VAL A 15 -1.993 6.932 5.171 1.00 0.00 N ATOM 220 CA VAL A 15 -2.735 5.684 5.146 1.00 0.00 C ATOM 221 C VAL A 15 -2.941 5.246 3.696 1.00 0.00 C ATOM 222 O VAL A 15 -2.685 4.094 3.348 1.00 0.00 O ATOM 223 CB VAL A 15 -4.049 5.840 5.916 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.962 4.634 5.691 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.788 6.063 7.406 1.00 0.00 C ATOM 0 H VAL A 15 -2.511 7.728 5.543 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.172 4.896 5.646 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.561 6.722 5.532 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.888 4.770 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.188 4.542 4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.461 3.729 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.738 6.171 7.930 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.245 5.210 7.812 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.195 6.968 7.540 1.00 0.00 H new ATOM 235 N LEU A 16 -3.401 6.189 2.886 1.00 0.00 N ATOM 236 CA LEU A 16 -3.644 5.916 1.479 1.00 0.00 C ATOM 237 C LEU A 16 -2.506 5.054 0.928 1.00 0.00 C ATOM 238 O LEU A 16 -2.745 4.115 0.171 1.00 0.00 O ATOM 239 CB LEU A 16 -3.857 7.221 0.709 1.00 0.00 C ATOM 240 CG LEU A 16 -5.299 7.725 0.630 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.404 8.945 -0.287 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.249 6.604 0.203 1.00 0.00 C ATOM 0 H LEU A 16 -3.612 7.143 3.177 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.565 5.346 1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.247 7.997 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.484 7.086 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.604 8.044 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.439 9.283 -0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.775 9.746 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.073 8.676 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.268 6.989 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.955 6.232 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.202 5.792 0.928 1.00 0.00 H new ATOM 253 N GLU A 17 -1.293 5.405 1.330 1.00 0.00 N ATOM 254 CA GLU A 17 -0.117 4.676 0.885 1.00 0.00 C ATOM 255 C GLU A 17 -0.232 3.200 1.269 1.00 0.00 C ATOM 256 O GLU A 17 -0.142 2.324 0.410 1.00 0.00 O ATOM 257 CB GLU A 17 1.160 5.294 1.457 1.00 0.00 C ATOM 258 CG GLU A 17 1.838 6.203 0.430 1.00 0.00 C ATOM 259 CD GLU A 17 2.916 7.067 1.089 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.651 6.511 1.933 1.00 0.00 O ATOM 261 OE2 GLU A 17 2.980 8.264 0.733 1.00 0.00 O ATOM 0 H GLU A 17 -1.099 6.184 1.959 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.059 4.745 -0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.921 5.867 2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.847 4.503 1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.284 5.597 -0.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.093 6.843 -0.043 1.00 0.00 H new ATOM 285 N ALA A 19 -2.758 1.491 2.092 1.00 0.00 N ATOM 286 CA ALA A 19 -4.169 1.155 2.040 1.00 0.00 C ATOM 287 C ALA A 19 -4.489 0.520 0.685 1.00 0.00 C ATOM 288 O ALA A 19 -5.655 0.319 0.349 1.00 0.00 O ATOM 289 CB ALA A 19 -5.004 2.410 2.307 1.00 0.00 C ATOM 0 HA ALA A 19 -4.418 0.427 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.064 2.157 2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.761 2.805 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.782 3.162 1.550 1.00 0.00 H new ATOM 295 N ARG A 20 -3.432 0.223 -0.056 1.00 0.00 N ATOM 296 CA ARG A 20 -3.585 -0.385 -1.368 1.00 0.00 C ATOM 297 C ARG A 20 -2.887 -1.747 -1.406 1.00 0.00 C ATOM 298 O ARG A 20 -3.400 -2.694 -2.000 1.00 0.00 O ATOM 299 CB ARG A 20 -3.001 0.510 -2.462 1.00 0.00 C ATOM 300 CG ARG A 20 -3.923 1.697 -2.748 1.00 0.00 C ATOM 301 CD ARG A 20 -4.799 1.428 -3.974 1.00 0.00 C ATOM 302 NE ARG A 20 -6.158 1.029 -3.547 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.164 0.768 -4.394 1.00 0.00 C ATOM 304 NH1 ARG A 20 -6.970 0.864 -5.715 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.365 0.412 -3.917 1.00 0.00 N ATOM 0 H ARG A 20 -2.466 0.392 0.226 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.652 -0.514 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.020 0.872 -2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.856 -0.070 -3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.554 1.889 -1.880 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.326 2.594 -2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.852 2.321 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.355 0.641 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.341 0.947 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.056 1.136 -6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.736 0.665 -6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.513 0.340 -2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.131 0.213 -4.561 1.00 0.00 H new ATOM 316 N ALA A 21 -1.729 -1.801 -0.764 1.00 0.00 N ATOM 317 CA ALA A 21 -0.956 -3.030 -0.717 1.00 0.00 C ATOM 318 C ALA A 21 -1.436 -3.885 0.456 1.00 0.00 C ATOM 319 O ALA A 21 -1.313 -5.108 0.429 1.00 0.00 O ATOM 320 CB ALA A 21 0.533 -2.693 -0.623 1.00 0.00 C ATOM 0 H ALA A 21 -1.308 -1.013 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.102 -3.610 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.113 -3.615 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.830 -2.111 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.718 -2.113 0.281 1.00 0.00 H new ATOM 326 N GLU A 22 -1.972 -3.207 1.460 1.00 0.00 N ATOM 327 CA GLU A 22 -2.472 -3.889 2.642 1.00 0.00 C ATOM 328 C GLU A 22 -3.664 -4.777 2.279 1.00 0.00 C ATOM 329 O GLU A 22 -3.860 -5.834 2.877 1.00 0.00 O ATOM 330 CB GLU A 22 -2.847 -2.887 3.736 1.00 0.00 C ATOM 331 CG GLU A 22 -3.417 -3.603 4.963 1.00 0.00 C ATOM 332 CD GLU A 22 -3.272 -2.739 6.217 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.111 -2.448 6.575 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.327 -2.391 6.790 1.00 0.00 O ATOM 0 H GLU A 22 -2.071 -2.192 1.480 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.678 -4.524 3.034 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.968 -2.310 4.023 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.581 -2.179 3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.469 -3.836 4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.900 -4.551 5.108 1.00 0.00 H new ATOM 339 N GLN A 23 -4.428 -4.316 1.300 1.00 0.00 N ATOM 340 CA GLN A 23 -5.595 -5.054 0.851 1.00 0.00 C ATOM 341 C GLN A 23 -5.373 -5.585 -0.567 1.00 0.00 C ATOM 342 O GLN A 23 -6.324 -5.729 -1.335 1.00 0.00 O ATOM 343 CB GLN A 23 -6.854 -4.188 0.922 1.00 0.00 C ATOM 344 CG GLN A 23 -6.763 -3.008 -0.050 1.00 0.00 C ATOM 345 CD GLN A 23 -7.322 -1.733 0.583 1.00 0.00 C ATOM 346 OE1 GLN A 23 -6.826 -1.463 1.788 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -8.150 -1.039 0.015 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.261 -3.440 0.805 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.742 -5.904 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.730 -4.792 0.685 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.988 -3.817 1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -2.850 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.316 -3.239 -0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.489 -1.304 -0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.503 -0.194 0.465 1.00 0.00 H new ATOM 354 N LEU A 24 -4.114 -5.859 -0.872 1.00 0.00 N ATOM 355 CA LEU A 24 -3.755 -6.371 -2.183 1.00 0.00 C ATOM 356 C LEU A 24 -2.245 -6.607 -2.238 1.00 0.00 C ATOM 357 O LEU A 24 -1.610 -6.355 -3.262 1.00 0.00 O ATOM 358 CB LEU A 24 -4.272 -5.438 -3.282 1.00 0.00 C ATOM 359 CG LEU A 24 -4.847 -6.120 -4.525 1.00 0.00 C ATOM 360 CD1 LEU A 24 -6.162 -6.833 -4.201 1.00 0.00 C ATOM 361 CD2 LEU A 24 -5.005 -5.122 -5.673 1.00 0.00 C ATOM 0 H LEU A 24 -3.329 -5.736 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.235 -7.333 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.043 -4.797 -2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.454 -4.788 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.140 -6.882 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.549 -7.309 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.987 -7.590 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.888 -6.108 -3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.415 -5.632 -6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.680 -4.322 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.032 -4.700 -5.925 1.00 0.00 H new ATOM 372 N ALA A 25 -1.713 -7.089 -1.125 1.00 0.00 N ATOM 373 CA ALA A 25 -0.289 -7.364 -1.034 1.00 0.00 C ATOM 374 C ALA A 25 0.084 -7.621 0.428 1.00 0.00 C ATOM 375 O ALA A 25 1.019 -7.016 0.949 1.00 0.00 O ATOM 376 CB ALA A 25 0.495 -6.197 -1.639 1.00 0.00 C ATOM 0 H ALA A 25 -2.242 -7.296 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.033 -8.259 -1.602 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.563 -6.402 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.215 -6.074 -2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.266 -5.282 -1.092 1.00 0.00 H new