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=-0.072) USER MOD Single : A 23 GLN :FLIP amide:sc= -3.65! C(o=-7!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 80 N LEU A 7 -3.977 20.097 8.017 1.00 0.00 N ATOM 81 CA LEU A 7 -3.256 18.872 8.321 1.00 0.00 C ATOM 82 C LEU A 7 -4.058 17.673 7.811 1.00 0.00 C ATOM 83 O LEU A 7 -3.835 16.544 8.245 1.00 0.00 O ATOM 84 CB LEU A 7 -2.925 18.802 9.813 1.00 0.00 C ATOM 85 CG LEU A 7 -4.033 18.265 10.721 1.00 0.00 C ATOM 86 CD1 LEU A 7 -3.549 17.053 11.519 1.00 0.00 C ATOM 87 CD2 LEU A 7 -4.578 19.369 11.630 1.00 0.00 C ATOM 0 HA LEU A 7 -2.296 18.856 7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.043 18.175 9.940 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.657 19.802 10.153 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.857 17.928 10.092 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.356 16.691 12.156 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.247 16.262 10.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.699 17.341 12.138 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.364 18.962 12.266 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.773 19.758 12.253 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.986 20.175 11.020 1.00 0.00 H new ATOM 98 N THR A 8 -4.974 17.959 6.898 1.00 0.00 N ATOM 99 CA THR A 8 -5.810 16.918 6.325 1.00 0.00 C ATOM 100 C THR A 8 -5.221 16.431 5.000 1.00 0.00 C ATOM 101 O THR A 8 -5.085 15.229 4.781 1.00 0.00 O ATOM 102 CB THR A 8 -7.230 17.472 6.192 1.00 0.00 C ATOM 103 OG1 THR A 8 -7.887 17.033 7.378 1.00 0.00 O ATOM 104 CG2 THR A 8 -8.016 16.804 5.061 1.00 0.00 C ATOM 0 H THR A 8 -5.156 18.897 6.541 1.00 0.00 H new ATOM 0 HA THR A 8 -5.847 16.040 6.970 1.00 0.00 H new ATOM 0 HB THR A 8 -7.185 18.547 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.814 17.350 7.375 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.016 17.234 5.010 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.502 16.968 4.114 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.090 15.734 5.252 1.00 0.00 H new ATOM 132 N HIS A 10 -2.425 16.417 4.188 1.00 0.00 N ATOM 133 CA HIS A 10 -1.170 15.741 4.474 1.00 0.00 C ATOM 134 C HIS A 10 -1.452 14.406 5.166 1.00 0.00 C ATOM 135 O HIS A 10 -0.544 13.782 5.712 1.00 0.00 O ATOM 136 CB HIS A 10 -0.239 16.645 5.285 1.00 0.00 C ATOM 137 CG HIS A 10 0.864 17.279 4.471 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.640 17.882 3.245 1.00 0.00 N ATOM 139 CD2 HIS A 10 2.200 17.398 4.721 1.00 0.00 C ATOM 140 CE1 HIS A 10 1.795 18.338 2.787 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.761 18.037 3.703 1.00 0.00 N ATOM 0 HA HIS A 10 -0.649 15.524 3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.830 17.432 5.752 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.207 16.061 6.090 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.713 17.034 5.599 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.947 18.857 1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.751 18.266 3.619 1.00 0.00 H new ATOM 149 N LEU A 11 -2.715 14.009 5.123 1.00 0.00 N ATOM 150 CA LEU A 11 -3.128 12.760 5.739 1.00 0.00 C ATOM 151 C LEU A 11 -3.593 11.789 4.652 1.00 0.00 C ATOM 152 O LEU A 11 -3.372 10.583 4.756 1.00 0.00 O ATOM 153 CB LEU A 11 -4.178 13.018 6.822 1.00 0.00 C ATOM 154 CG LEU A 11 -5.632 12.761 6.422 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.880 11.271 6.182 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.597 13.343 7.457 1.00 0.00 C ATOM 0 H LEU A 11 -3.466 14.530 4.671 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.286 12.290 6.248 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.943 12.393 7.684 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.089 14.055 7.146 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.822 13.275 5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.921 11.116 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.230 10.918 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.666 10.715 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.624 13.146 7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.414 12.879 8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.441 14.419 7.535 1.00 0.00 H new ATOM 167 N LEU A 12 -4.228 12.350 3.634 1.00 0.00 N ATOM 168 CA LEU A 12 -4.726 11.549 2.528 1.00 0.00 C ATOM 169 C LEU A 12 -3.554 10.828 1.858 1.00 0.00 C ATOM 170 O LEU A 12 -3.561 9.604 1.738 1.00 0.00 O ATOM 171 CB LEU A 12 -5.546 12.412 1.568 1.00 0.00 C ATOM 172 CG LEU A 12 -6.837 13.006 2.136 1.00 0.00 C ATOM 173 CD1 LEU A 12 -7.492 13.955 1.132 1.00 0.00 C ATOM 174 CD2 LEU A 12 -7.795 11.902 2.590 1.00 0.00 C ATOM 0 H LEU A 12 -4.409 13.350 3.551 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.408 10.781 2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.916 13.230 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.800 11.810 0.696 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.583 13.595 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.407 14.363 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.806 14.769 0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.731 13.410 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.704 12.351 2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.047 11.267 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.317 11.301 3.364 1.00 0.00 H new ATOM 185 N ARG A 13 -2.576 11.618 1.441 1.00 0.00 N ATOM 186 CA ARG A 13 -1.400 11.071 0.786 1.00 0.00 C ATOM 187 C ARG A 13 -0.651 10.134 1.737 1.00 0.00 C ATOM 188 O ARG A 13 -0.120 9.109 1.314 1.00 0.00 O ATOM 189 CB ARG A 13 -0.455 12.184 0.329 1.00 0.00 C ATOM 190 CG ARG A 13 0.003 13.036 1.514 1.00 0.00 C ATOM 191 CD ARG A 13 0.874 14.203 1.046 1.00 0.00 C ATOM 192 NE ARG A 13 2.269 14.007 1.500 1.00 0.00 N ATOM 193 CZ ARG A 13 3.269 14.860 1.244 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.036 15.974 0.537 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.505 14.600 1.696 1.00 0.00 N ATOM 0 H ARG A 13 -2.574 12.633 1.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.737 10.515 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.412 11.748 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.958 12.815 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.866 13.418 2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.563 12.418 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.844 14.277 -0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.483 15.141 1.441 1.00 0.00 H new ATOM 0 HE ARG A 13 2.482 13.170 2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.096 16.173 0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.798 16.623 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.683 13.752 2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.267 15.250 1.501 1.00 0.00 H new ATOM 206 N GLU A 14 -0.632 10.520 3.004 1.00 0.00 N ATOM 207 CA GLU A 14 0.043 9.729 4.018 1.00 0.00 C ATOM 208 C GLU A 14 -0.696 8.407 4.239 1.00 0.00 C ATOM 209 O GLU A 14 -0.096 7.336 4.152 1.00 0.00 O ATOM 210 CB GLU A 14 0.171 10.509 5.328 1.00 0.00 C ATOM 211 CG GLU A 14 1.263 11.576 5.225 1.00 0.00 C ATOM 212 CD GLU A 14 1.755 11.993 6.614 1.00 0.00 C ATOM 213 OE1 GLU A 14 2.605 11.258 7.159 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.266 13.038 7.098 1.00 0.00 O ATOM 0 H GLU A 14 -1.074 11.371 3.352 1.00 0.00 H new ATOM 0 HA GLU A 14 1.050 9.507 3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.782 10.980 5.570 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.403 9.823 6.143 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.098 11.191 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.877 12.447 4.695 1.00 0.00 H new ATOM 219 N VAL A 15 -1.986 8.526 4.517 1.00 0.00 N ATOM 220 CA VAL A 15 -2.812 7.353 4.749 1.00 0.00 C ATOM 221 C VAL A 15 -2.892 6.528 3.463 1.00 0.00 C ATOM 222 O VAL A 15 -2.737 5.308 3.493 1.00 0.00 O ATOM 223 CB VAL A 15 -4.185 7.777 5.274 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.240 6.710 4.974 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.128 8.084 6.773 1.00 0.00 C ATOM 0 H VAL A 15 -2.479 9.416 4.587 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.367 6.718 5.515 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.475 8.691 4.755 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.207 7.036 5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.309 6.559 3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.957 5.773 5.454 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.117 8.383 7.121 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.806 7.194 7.315 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.420 8.893 6.952 1.00 0.00 H new ATOM 235 N LEU A 16 -3.133 7.227 2.363 1.00 0.00 N ATOM 236 CA LEU A 16 -3.237 6.574 1.070 1.00 0.00 C ATOM 237 C LEU A 16 -2.146 5.507 0.954 1.00 0.00 C ATOM 238 O LEU A 16 -2.396 4.410 0.457 1.00 0.00 O ATOM 239 CB LEU A 16 -3.207 7.609 -0.056 1.00 0.00 C ATOM 240 CG LEU A 16 -4.549 8.247 -0.417 1.00 0.00 C ATOM 241 CD1 LEU A 16 -4.349 9.515 -1.248 1.00 0.00 C ATOM 242 CD2 LEU A 16 -5.465 7.241 -1.118 1.00 0.00 C ATOM 0 H LEU A 16 -3.259 8.239 2.341 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.195 6.063 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.514 8.402 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.802 7.133 -0.949 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.044 8.543 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.319 9.948 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.763 10.235 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.822 9.267 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.412 7.721 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.988 6.891 -2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.648 6.394 -0.457 1.00 0.00 H new ATOM 253 N GLU A 17 -0.959 5.867 1.419 1.00 0.00 N ATOM 254 CA GLU A 17 0.171 4.954 1.374 1.00 0.00 C ATOM 255 C GLU A 17 -0.269 3.546 1.780 1.00 0.00 C ATOM 256 O GLU A 17 -0.108 2.597 1.013 1.00 0.00 O ATOM 257 CB GLU A 17 1.313 5.450 2.264 1.00 0.00 C ATOM 258 CG GLU A 17 1.893 6.761 1.731 1.00 0.00 C ATOM 259 CD GLU A 17 2.411 7.637 2.875 1.00 0.00 C ATOM 260 OE1 GLU A 17 2.372 7.148 4.025 1.00 0.00 O ATOM 261 OE2 GLU A 17 2.832 8.773 2.573 1.00 0.00 O ATOM 0 H GLU A 17 -0.755 6.778 1.829 1.00 0.00 H new ATOM 0 HA GLU A 17 0.543 4.917 0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.949 5.596 3.281 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.097 4.694 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.705 6.548 1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.128 7.301 1.172 1.00 0.00 H new ATOM 285 N ALA A 19 -3.195 0.728 3.334 1.00 0.00 N ATOM 286 CA ALA A 19 -4.586 0.390 3.088 1.00 0.00 C ATOM 287 C ALA A 19 -4.797 0.180 1.586 1.00 0.00 C ATOM 288 O ALA A 19 -5.876 -0.228 1.158 1.00 0.00 O ATOM 289 CB ALA A 19 -5.488 1.487 3.656 1.00 0.00 C ATOM 0 HA ALA A 19 -4.849 -0.540 3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.531 1.232 3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.321 1.576 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.255 2.436 3.173 1.00 0.00 H new ATOM 295 N ARG A 20 -3.751 0.469 0.828 1.00 0.00 N ATOM 296 CA ARG A 20 -3.807 0.318 -0.616 1.00 0.00 C ATOM 297 C ARG A 20 -2.724 -0.652 -1.092 1.00 0.00 C ATOM 298 O ARG A 20 -2.380 -0.674 -2.273 1.00 0.00 O ATOM 299 CB ARG A 20 -3.622 1.663 -1.319 1.00 0.00 C ATOM 300 CG ARG A 20 -4.757 2.628 -0.967 1.00 0.00 C ATOM 301 CD ARG A 20 -5.947 2.440 -1.909 1.00 0.00 C ATOM 302 NE ARG A 20 -7.153 2.073 -1.133 1.00 0.00 N ATOM 303 CZ ARG A 20 -8.408 2.266 -1.561 1.00 0.00 C ATOM 304 NH1 ARG A 20 -8.630 2.825 -2.758 1.00 0.00 N ATOM 305 NH2 ARG A 20 -9.443 1.901 -0.790 1.00 0.00 N ATOM 0 H ARG A 20 -2.858 0.807 1.187 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.790 -0.078 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.666 2.100 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.590 1.512 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.074 2.462 0.063 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.398 3.655 -1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.129 3.359 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.724 1.663 -2.640 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.020 1.647 -0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.843 3.104 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.586 2.972 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.275 1.477 0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.398 2.048 -1.116 1.00 0.00 H new ATOM 316 N ALA A 21 -2.215 -1.430 -0.148 1.00 0.00 N ATOM 317 CA ALA A 21 -1.177 -2.399 -0.455 1.00 0.00 C ATOM 318 C ALA A 21 -1.376 -3.645 0.410 1.00 0.00 C ATOM 319 O ALA A 21 -1.304 -4.768 -0.085 1.00 0.00 O ATOM 320 CB ALA A 21 0.197 -1.758 -0.250 1.00 0.00 C ATOM 0 H ALA A 21 -2.502 -1.409 0.830 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.238 -2.710 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.976 -2.485 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.299 -0.896 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.297 -1.435 0.786 1.00 0.00 H new ATOM 326 N GLU A 22 -1.621 -3.404 1.690 1.00 0.00 N ATOM 327 CA GLU A 22 -1.830 -4.492 2.630 1.00 0.00 C ATOM 328 C GLU A 22 -3.095 -5.272 2.266 1.00 0.00 C ATOM 329 O GLU A 22 -3.340 -6.350 2.804 1.00 0.00 O ATOM 330 CB GLU A 22 -1.902 -3.970 4.067 1.00 0.00 C ATOM 331 CG GLU A 22 -3.323 -3.525 4.417 1.00 0.00 C ATOM 332 CD GLU A 22 -3.368 -2.877 5.802 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.682 -1.844 5.968 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.087 -3.428 6.664 1.00 0.00 O ATOM 0 H GLU A 22 -1.679 -2.471 2.098 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.978 -5.169 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.581 -4.750 4.758 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.214 -3.133 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.681 -2.818 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.994 -4.384 4.391 1.00 0.00 H new ATOM 339 N GLN A 23 -3.865 -4.695 1.355 1.00 0.00 N ATOM 340 CA GLN A 23 -5.099 -5.323 0.913 1.00 0.00 C ATOM 341 C GLN A 23 -4.972 -5.776 -0.543 1.00 0.00 C ATOM 342 O GLN A 23 -5.945 -5.741 -1.295 1.00 0.00 O ATOM 343 CB GLN A 23 -6.289 -4.379 1.091 1.00 0.00 C ATOM 344 CG GLN A 23 -6.160 -3.155 0.182 1.00 0.00 C ATOM 345 CD GLN A 23 -6.934 -3.357 -1.122 1.00 0.00 C ATOM 346 OE1 GLN A 23 -6.167 -3.390 -2.208 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -8.149 -3.474 -1.141 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.659 -3.800 0.911 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.279 -6.202 1.532 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.215 -4.908 0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.351 -4.059 2.131 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.536 -2.272 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.109 -2.971 -0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.678 -3.439 -0.270 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.635 -3.606 -2.028 1.00 0.00 H new ATOM 354 N LEU A 24 -3.764 -6.191 -0.897 1.00 0.00 N ATOM 355 CA LEU A 24 -3.498 -6.650 -2.250 1.00 0.00 C ATOM 356 C LEU A 24 -2.065 -7.181 -2.331 1.00 0.00 C ATOM 357 O LEU A 24 -1.392 -7.010 -3.345 1.00 0.00 O ATOM 358 CB LEU A 24 -3.800 -5.543 -3.261 1.00 0.00 C ATOM 359 CG LEU A 24 -2.667 -4.550 -3.528 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.130 -4.702 -4.953 1.00 0.00 C ATOM 361 CD2 LEU A 24 -3.114 -3.117 -3.232 1.00 0.00 C ATOM 0 H LEU A 24 -2.959 -6.219 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.161 -7.476 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.079 -6.008 -4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.669 -4.986 -2.911 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.845 -4.777 -2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.326 -3.985 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.748 -5.713 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.933 -4.516 -5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.291 -2.431 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.961 -2.861 -3.869 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.410 -3.037 -2.186 1.00 0.00 H new ATOM 372 N ALA A 25 -1.641 -7.816 -1.247 1.00 0.00 N ATOM 373 CA ALA A 25 -0.301 -8.373 -1.182 1.00 0.00 C ATOM 374 C ALA A 25 -0.014 -8.835 0.248 1.00 0.00 C ATOM 375 O ALA A 25 1.029 -8.509 0.812 1.00 0.00 O ATOM 376 CB ALA A 25 0.709 -7.334 -1.673 1.00 0.00 C ATOM 0 H ALA A 25 -2.202 -7.957 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.216 -9.243 -1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.714 -7.752 -1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.479 -7.062 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.654 -6.447 -1.042 1.00 0.00 H new