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= -0.0828 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 23 GLN :FLIP amide:sc= -3.25! C(o=-4.2!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 80 N LEU A 7 -4.586 19.408 9.234 1.00 0.00 N ATOM 81 CA LEU A 7 -4.012 18.077 9.138 1.00 0.00 C ATOM 82 C LEU A 7 -5.127 17.063 8.881 1.00 0.00 C ATOM 83 O LEU A 7 -5.308 16.125 9.656 1.00 0.00 O ATOM 84 CB LEU A 7 -3.170 17.766 10.377 1.00 0.00 C ATOM 85 CG LEU A 7 -1.779 18.401 10.421 1.00 0.00 C ATOM 86 CD1 LEU A 7 -0.775 17.580 9.612 1.00 0.00 C ATOM 87 CD2 LEU A 7 -1.829 19.860 9.962 1.00 0.00 C ATOM 0 HA LEU A 7 -3.326 18.018 8.293 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.723 18.090 11.258 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.056 16.685 10.452 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.435 18.400 11.455 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.205 18.054 9.660 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.712 16.573 10.025 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.101 17.527 8.573 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.828 20.289 10.002 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.203 19.907 8.939 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.492 20.425 10.617 1.00 0.00 H new ATOM 98 N THR A 8 -5.846 17.284 7.790 1.00 0.00 N ATOM 99 CA THR A 8 -6.938 16.400 7.422 1.00 0.00 C ATOM 100 C THR A 8 -6.880 16.075 5.928 1.00 0.00 C ATOM 101 O THR A 8 -6.885 14.906 5.543 1.00 0.00 O ATOM 102 CB THR A 8 -8.248 17.066 7.848 1.00 0.00 C ATOM 103 OG1 THR A 8 -8.045 17.384 9.222 1.00 0.00 O ATOM 104 CG2 THR A 8 -9.424 16.088 7.862 1.00 0.00 C ATOM 0 H THR A 8 -5.693 18.063 7.149 1.00 0.00 H new ATOM 0 HA THR A 8 -6.861 15.441 7.935 1.00 0.00 H new ATOM 0 HB THR A 8 -8.471 17.893 7.173 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.846 17.821 9.578 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.329 16.611 8.171 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.566 15.676 6.863 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.216 15.279 8.562 1.00 0.00 H new ATOM 132 N HIS A 10 -4.498 16.291 4.126 1.00 0.00 N ATOM 133 CA HIS A 10 -3.235 15.622 3.860 1.00 0.00 C ATOM 134 C HIS A 10 -3.294 14.185 4.380 1.00 0.00 C ATOM 135 O HIS A 10 -2.281 13.490 4.410 1.00 0.00 O ATOM 136 CB HIS A 10 -2.067 16.418 4.445 1.00 0.00 C ATOM 137 CG HIS A 10 -1.241 17.147 3.413 1.00 0.00 C ATOM 138 ND1 HIS A 10 -1.784 18.064 2.529 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.093 17.086 3.133 1.00 0.00 C ATOM 140 CE1 HIS A 10 -0.812 18.526 1.756 1.00 0.00 C ATOM 141 NE2 HIS A 10 0.350 17.918 2.132 1.00 0.00 N ATOM 0 HA HIS A 10 -3.064 15.573 2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.457 17.142 5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.420 15.739 4.999 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.817 16.466 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.921 19.256 0.967 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.266 18.077 1.712 1.00 0.00 H new ATOM 149 N LEU A 11 -4.492 13.783 4.780 1.00 0.00 N ATOM 150 CA LEU A 11 -4.697 12.443 5.298 1.00 0.00 C ATOM 151 C LEU A 11 -5.411 11.596 4.242 1.00 0.00 C ATOM 152 O LEU A 11 -5.566 10.388 4.411 1.00 0.00 O ATOM 153 CB LEU A 11 -5.427 12.493 6.642 1.00 0.00 C ATOM 154 CG LEU A 11 -6.933 12.233 6.597 1.00 0.00 C ATOM 155 CD1 LEU A 11 -7.228 10.745 6.398 1.00 0.00 C ATOM 156 CD2 LEU A 11 -7.623 12.791 7.844 1.00 0.00 C ATOM 0 H LEU A 11 -5.330 14.363 4.755 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.740 11.963 5.499 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.972 11.760 7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.261 13.474 7.087 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.344 12.761 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.306 10.588 6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.788 10.409 5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.800 10.176 7.223 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.693 12.593 7.787 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.212 12.312 8.732 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.456 13.867 7.902 1.00 0.00 H new ATOM 167 N LEU A 12 -5.827 12.264 3.176 1.00 0.00 N ATOM 168 CA LEU A 12 -6.521 11.588 2.093 1.00 0.00 C ATOM 169 C LEU A 12 -5.516 11.221 1.000 1.00 0.00 C ATOM 170 O LEU A 12 -5.822 11.316 -0.188 1.00 0.00 O ATOM 171 CB LEU A 12 -7.690 12.438 1.593 1.00 0.00 C ATOM 172 CG LEU A 12 -7.414 13.298 0.357 1.00 0.00 C ATOM 173 CD1 LEU A 12 -7.935 12.617 -0.911 1.00 0.00 C ATOM 174 CD2 LEU A 12 -7.987 14.706 0.530 1.00 0.00 C ATOM 0 H LEU A 12 -5.697 13.266 3.039 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.963 10.656 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.526 11.775 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.009 13.093 2.403 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.335 13.402 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.727 13.248 -1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.439 11.654 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.011 12.463 -0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.777 15.296 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.065 14.644 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.528 15.182 1.396 1.00 0.00 H new ATOM 185 N ARG A 13 -4.336 10.809 1.440 1.00 0.00 N ATOM 186 CA ARG A 13 -3.283 10.426 0.512 1.00 0.00 C ATOM 187 C ARG A 13 -2.084 9.861 1.276 1.00 0.00 C ATOM 188 O ARG A 13 -1.459 8.899 0.832 1.00 0.00 O ATOM 189 CB ARG A 13 -2.828 11.622 -0.327 1.00 0.00 C ATOM 190 CG ARG A 13 -2.227 12.717 0.558 1.00 0.00 C ATOM 191 CD ARG A 13 -2.048 14.018 -0.224 1.00 0.00 C ATOM 192 NE ARG A 13 -0.632 14.181 -0.619 1.00 0.00 N ATOM 193 CZ ARG A 13 -0.113 15.317 -1.104 1.00 0.00 C ATOM 194 NH1 ARG A 13 -0.890 16.399 -1.257 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.185 15.374 -1.436 1.00 0.00 N ATOM 0 H ARG A 13 -4.085 10.732 2.426 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.687 9.663 -0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.090 11.297 -1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.675 12.023 -0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.875 12.891 1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.264 12.387 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.682 14.009 -1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.364 14.865 0.386 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.012 13.378 -0.516 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.877 16.358 -1.004 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.494 17.263 -1.626 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.778 14.552 -1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.579 16.239 -1.805 1.00 0.00 H new ATOM 206 N GLU A 14 -1.797 10.484 2.410 1.00 0.00 N ATOM 207 CA GLU A 14 -0.683 10.055 3.239 1.00 0.00 C ATOM 208 C GLU A 14 -0.950 8.659 3.805 1.00 0.00 C ATOM 209 O GLU A 14 -0.115 7.765 3.682 1.00 0.00 O ATOM 210 CB GLU A 14 -0.415 11.060 4.361 1.00 0.00 C ATOM 211 CG GLU A 14 1.044 11.000 4.814 1.00 0.00 C ATOM 212 CD GLU A 14 1.143 10.953 6.340 1.00 0.00 C ATOM 213 OE1 GLU A 14 0.259 10.311 6.947 1.00 0.00 O ATOM 214 OE2 GLU A 14 2.100 11.562 6.866 1.00 0.00 O ATOM 0 H GLU A 14 -2.317 11.283 2.774 1.00 0.00 H new ATOM 0 HA GLU A 14 0.211 10.009 2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.651 12.067 4.016 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.071 10.850 5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.525 10.120 4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.581 11.871 4.438 1.00 0.00 H new ATOM 219 N VAL A 15 -2.119 8.516 4.413 1.00 0.00 N ATOM 220 CA VAL A 15 -2.506 7.243 4.999 1.00 0.00 C ATOM 221 C VAL A 15 -2.933 6.283 3.886 1.00 0.00 C ATOM 222 O VAL A 15 -2.465 5.148 3.828 1.00 0.00 O ATOM 223 CB VAL A 15 -3.595 7.461 6.051 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.078 6.128 6.624 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.106 8.391 7.163 1.00 0.00 C ATOM 0 H VAL A 15 -2.810 9.260 4.513 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.661 6.787 5.515 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.442 7.942 5.561 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.852 6.311 7.369 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.486 5.513 5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.241 5.608 7.090 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.900 8.529 7.897 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.235 7.951 7.648 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.835 9.357 6.737 1.00 0.00 H new ATOM 235 N LEU A 16 -3.816 6.775 3.030 1.00 0.00 N ATOM 236 CA LEU A 16 -4.311 5.975 1.923 1.00 0.00 C ATOM 237 C LEU A 16 -3.130 5.318 1.206 1.00 0.00 C ATOM 238 O LEU A 16 -3.265 4.231 0.649 1.00 0.00 O ATOM 239 CB LEU A 16 -5.195 6.822 1.004 1.00 0.00 C ATOM 240 CG LEU A 16 -6.666 6.937 1.409 1.00 0.00 C ATOM 241 CD1 LEU A 16 -7.343 8.107 0.690 1.00 0.00 C ATOM 242 CD2 LEU A 16 -7.404 5.617 1.177 1.00 0.00 C ATOM 0 H LEU A 16 -4.202 7.718 3.081 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.949 5.171 2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.774 7.826 0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.147 6.403 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.710 7.147 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.388 8.166 0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.836 9.036 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.288 7.952 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.447 5.727 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.352 5.352 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.939 4.831 1.771 1.00 0.00 H new ATOM 253 N GLU A 17 -2.000 6.008 1.243 1.00 0.00 N ATOM 254 CA GLU A 17 -0.795 5.505 0.603 1.00 0.00 C ATOM 255 C GLU A 17 -0.481 4.093 1.102 1.00 0.00 C ATOM 256 O GLU A 17 -0.337 3.168 0.303 1.00 0.00 O ATOM 257 CB GLU A 17 0.386 6.447 0.842 1.00 0.00 C ATOM 258 CG GLU A 17 0.939 6.979 -0.483 1.00 0.00 C ATOM 259 CD GLU A 17 2.381 7.465 -0.319 1.00 0.00 C ATOM 260 OE1 GLU A 17 2.659 8.071 0.738 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.172 7.218 -1.255 1.00 0.00 O ATOM 0 H GLU A 17 -1.893 6.911 1.706 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.968 5.460 -0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.070 7.280 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.172 5.921 1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.899 6.195 -1.239 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.314 7.797 -0.840 1.00 0.00 H new ATOM 285 N ALA A 19 -2.325 1.963 2.517 1.00 0.00 N ATOM 286 CA ALA A 19 -3.601 1.313 2.765 1.00 0.00 C ATOM 287 C ALA A 19 -3.986 0.473 1.546 1.00 0.00 C ATOM 288 O ALA A 19 -5.107 -0.025 1.461 1.00 0.00 O ATOM 289 CB ALA A 19 -4.655 2.369 3.103 1.00 0.00 C ATOM 0 HA ALA A 19 -3.529 0.640 3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.612 1.881 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.348 2.917 3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.757 3.062 2.268 1.00 0.00 H new ATOM 295 N ARG A 20 -3.036 0.343 0.632 1.00 0.00 N ATOM 296 CA ARG A 20 -3.262 -0.428 -0.579 1.00 0.00 C ATOM 297 C ARG A 20 -2.388 -1.684 -0.580 1.00 0.00 C ATOM 298 O ARG A 20 -2.726 -2.679 -1.218 1.00 0.00 O ATOM 299 CB ARG A 20 -2.951 0.402 -1.825 1.00 0.00 C ATOM 300 CG ARG A 20 -4.108 1.348 -2.156 1.00 0.00 C ATOM 301 CD ARG A 20 -5.040 0.730 -3.201 1.00 0.00 C ATOM 302 NE ARG A 20 -6.451 0.925 -2.799 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.496 0.752 -3.619 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.297 0.379 -4.890 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.743 0.953 -3.168 1.00 0.00 N ATOM 0 H ARG A 20 -2.107 0.759 0.706 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.314 -0.714 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.040 0.978 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.765 -0.260 -2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.670 1.572 -1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.714 2.294 -2.529 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.864 1.189 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.827 -0.334 -3.307 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.639 1.209 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.349 0.226 -5.234 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.093 0.248 -5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.896 1.238 -2.201 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.539 0.821 -3.793 1.00 0.00 H new ATOM 316 N ALA A 21 -1.279 -1.596 0.142 1.00 0.00 N ATOM 317 CA ALA A 21 -0.354 -2.712 0.233 1.00 0.00 C ATOM 318 C ALA A 21 -0.924 -3.765 1.184 1.00 0.00 C ATOM 319 O ALA A 21 -0.804 -4.964 0.933 1.00 0.00 O ATOM 320 CB ALA A 21 1.017 -2.203 0.680 1.00 0.00 C ATOM 0 H ALA A 21 -1.001 -0.768 0.669 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.225 -3.184 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.711 -3.040 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.391 -1.480 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.927 -1.725 1.656 1.00 0.00 H new ATOM 326 N GLU A 22 -1.534 -3.281 2.256 1.00 0.00 N ATOM 327 CA GLU A 22 -2.122 -4.166 3.247 1.00 0.00 C ATOM 328 C GLU A 22 -3.286 -4.947 2.635 1.00 0.00 C ATOM 329 O GLU A 22 -3.504 -6.110 2.972 1.00 0.00 O ATOM 330 CB GLU A 22 -2.576 -3.384 4.481 1.00 0.00 C ATOM 331 CG GLU A 22 -3.774 -2.491 4.154 1.00 0.00 C ATOM 332 CD GLU A 22 -4.158 -1.625 5.356 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.379 -0.695 5.657 1.00 0.00 O ATOM 334 OE2 GLU A 22 -5.220 -1.913 5.947 1.00 0.00 O ATOM 0 H GLU A 22 -1.634 -2.287 2.460 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.361 -4.877 3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.842 -4.078 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.753 -2.773 4.852 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.535 -1.853 3.303 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.623 -3.109 3.860 1.00 0.00 H new ATOM 339 N GLN A 23 -4.004 -4.277 1.745 1.00 0.00 N ATOM 340 CA GLN A 23 -5.141 -4.894 1.083 1.00 0.00 C ATOM 341 C GLN A 23 -4.699 -5.559 -0.222 1.00 0.00 C ATOM 342 O GLN A 23 -5.470 -5.636 -1.177 1.00 0.00 O ATOM 343 CB GLN A 23 -6.249 -3.871 0.829 1.00 0.00 C ATOM 344 CG GLN A 23 -5.794 -2.808 -0.174 1.00 0.00 C ATOM 345 CD GLN A 23 -6.264 -3.153 -1.589 1.00 0.00 C ATOM 346 OE1 GLN A 23 -5.279 -3.474 -2.422 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -7.443 -3.127 -1.903 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.820 -3.313 1.467 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.546 -5.663 1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.137 -4.377 0.450 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.531 -3.394 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.189 -1.835 0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.707 -2.728 -0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.149 -2.871 -1.213 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.722 -3.361 -2.856 1.00 0.00 H new ATOM 354 N LEU A 24 -3.456 -6.022 -0.222 1.00 0.00 N ATOM 355 CA LEU A 24 -2.902 -6.677 -1.393 1.00 0.00 C ATOM 356 C LEU A 24 -1.512 -7.220 -1.059 1.00 0.00 C ATOM 357 O LEU A 24 -0.617 -7.210 -1.904 1.00 0.00 O ATOM 358 CB LEU A 24 -2.920 -5.731 -2.596 1.00 0.00 C ATOM 359 CG LEU A 24 -2.498 -6.339 -3.935 1.00 0.00 C ATOM 360 CD1 LEU A 24 -3.719 -6.754 -4.758 1.00 0.00 C ATOM 361 CD2 LEU A 24 -1.584 -5.385 -4.706 1.00 0.00 C ATOM 0 H LEU A 24 -2.818 -5.956 0.571 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.518 -7.530 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.928 -5.331 -2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.264 -4.888 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.923 -7.243 -3.734 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.391 -7.183 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.296 -7.495 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.341 -5.880 -4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.298 -5.841 -5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.112 -4.451 -4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.690 -5.182 -4.117 1.00 0.00 H new ATOM 372 N ALA A 25 -1.373 -7.683 0.174 1.00 0.00 N ATOM 373 CA ALA A 25 -0.107 -8.229 0.632 1.00 0.00 C ATOM 374 C ALA A 25 -0.364 -9.523 1.406 1.00 0.00 C ATOM 375 O ALA A 25 0.523 -10.024 2.097 1.00 0.00 O ATOM 376 CB ALA A 25 0.628 -7.182 1.473 1.00 0.00 C ATOM 0 H ALA A 25 -2.117 -7.691 0.871 1.00 0.00 H new ATOM 0 HA ALA A 25 0.533 -8.474 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.578 -7.592 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.814 -6.294 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.017 -6.913 2.334 1.00 0.00 H new