USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 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= 0.141 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 23 GLN : amide:sc= 1.1 K(o=1.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 80 N LEU A 7 -5.584 19.308 6.280 1.00 0.00 N ATOM 81 CA LEU A 7 -5.105 18.040 6.807 1.00 0.00 C ATOM 82 C LEU A 7 -5.980 16.906 6.268 1.00 0.00 C ATOM 83 O LEU A 7 -5.528 15.769 6.153 1.00 0.00 O ATOM 84 CB LEU A 7 -5.032 18.087 8.333 1.00 0.00 C ATOM 85 CG LEU A 7 -4.196 19.222 8.930 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.948 19.919 10.066 1.00 0.00 C ATOM 87 CD2 LEU A 7 -2.824 18.715 9.377 1.00 0.00 C ATOM 0 HA LEU A 7 -4.087 17.847 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.047 18.166 8.723 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.627 17.139 8.687 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.027 19.967 8.152 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.332 20.721 10.472 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.880 20.336 9.684 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.169 19.197 10.853 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.250 19.541 9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.951 17.940 10.133 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.292 18.302 8.520 1.00 0.00 H new ATOM 98 N THR A 8 -7.218 17.256 5.951 1.00 0.00 N ATOM 99 CA THR A 8 -8.161 16.283 5.427 1.00 0.00 C ATOM 100 C THR A 8 -7.694 15.767 4.066 1.00 0.00 C ATOM 101 O THR A 8 -7.445 14.573 3.902 1.00 0.00 O ATOM 102 CB THR A 8 -9.544 16.937 5.388 1.00 0.00 C ATOM 103 OG1 THR A 8 -9.273 18.302 5.081 1.00 0.00 O ATOM 104 CG2 THR A 8 -10.207 16.990 6.765 1.00 0.00 C ATOM 0 H THR A 8 -7.590 18.201 6.047 1.00 0.00 H new ATOM 0 HA THR A 8 -8.220 15.404 6.069 1.00 0.00 H new ATOM 0 HB THR A 8 -10.185 16.388 4.698 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.116 18.800 5.034 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.185 17.463 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.326 15.977 7.151 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.583 17.567 7.447 1.00 0.00 H new ATOM 132 N HIS A 10 -5.054 15.776 2.819 1.00 0.00 N ATOM 133 CA HIS A 10 -3.803 15.054 2.978 1.00 0.00 C ATOM 134 C HIS A 10 -4.093 13.568 3.195 1.00 0.00 C ATOM 135 O HIS A 10 -3.275 12.716 2.852 1.00 0.00 O ATOM 136 CB HIS A 10 -2.963 15.665 4.101 1.00 0.00 C ATOM 137 CG HIS A 10 -1.887 16.609 3.620 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.765 16.179 2.933 1.00 0.00 N ATOM 139 CD2 HIS A 10 -1.774 17.964 3.731 1.00 0.00 C ATOM 140 CE1 HIS A 10 -0.017 17.235 2.651 1.00 0.00 C ATOM 141 NE2 HIS A 10 -0.644 18.340 3.147 1.00 0.00 N ATOM 0 HA HIS A 10 -3.208 15.143 2.069 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.623 16.200 4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.498 14.861 4.671 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.484 18.620 4.213 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.924 17.223 2.121 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.300 19.298 3.080 1.00 0.00 H new ATOM 149 N LEU A 11 -5.260 13.302 3.763 1.00 0.00 N ATOM 150 CA LEU A 11 -5.667 11.933 4.029 1.00 0.00 C ATOM 151 C LEU A 11 -5.833 11.187 2.703 1.00 0.00 C ATOM 152 O LEU A 11 -5.776 9.959 2.667 1.00 0.00 O ATOM 153 CB LEU A 11 -6.919 11.909 4.909 1.00 0.00 C ATOM 154 CG LEU A 11 -6.832 12.688 6.222 1.00 0.00 C ATOM 155 CD1 LEU A 11 -8.186 12.716 6.935 1.00 0.00 C ATOM 156 CD2 LEU A 11 -5.724 12.132 7.118 1.00 0.00 C ATOM 0 H LEU A 11 -5.936 14.011 4.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.896 11.409 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.753 12.305 4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.156 10.871 5.141 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.570 13.720 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.096 13.276 7.866 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.925 13.195 6.293 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.503 11.696 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.684 12.704 8.045 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.931 11.086 7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.767 12.209 6.603 1.00 0.00 H new ATOM 167 N LEU A 12 -6.034 11.961 1.647 1.00 0.00 N ATOM 168 CA LEU A 12 -6.207 11.388 0.323 1.00 0.00 C ATOM 169 C LEU A 12 -4.855 11.347 -0.392 1.00 0.00 C ATOM 170 O LEU A 12 -4.742 11.773 -1.540 1.00 0.00 O ATOM 171 CB LEU A 12 -7.289 12.146 -0.451 1.00 0.00 C ATOM 172 CG LEU A 12 -8.717 12.000 0.077 1.00 0.00 C ATOM 173 CD1 LEU A 12 -9.637 13.059 -0.533 1.00 0.00 C ATOM 174 CD2 LEU A 12 -9.244 10.582 -0.154 1.00 0.00 C ATOM 0 H LEU A 12 -6.081 12.979 1.681 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.560 10.359 0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.031 13.205 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.270 11.809 -1.488 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.702 12.167 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.646 12.933 -0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.269 14.052 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.652 12.947 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.261 10.505 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.242 10.363 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.605 9.867 0.365 1.00 0.00 H new ATOM 185 N ARG A 13 -3.862 10.831 0.318 1.00 0.00 N ATOM 186 CA ARG A 13 -2.521 10.728 -0.233 1.00 0.00 C ATOM 187 C ARG A 13 -1.536 10.279 0.847 1.00 0.00 C ATOM 188 O ARG A 13 -0.591 9.544 0.564 1.00 0.00 O ATOM 189 CB ARG A 13 -2.060 12.067 -0.811 1.00 0.00 C ATOM 190 CG ARG A 13 -2.275 13.201 0.194 1.00 0.00 C ATOM 191 CD ARG A 13 -1.725 14.524 -0.345 1.00 0.00 C ATOM 192 NE ARG A 13 -0.253 14.442 -0.478 1.00 0.00 N ATOM 193 CZ ARG A 13 0.542 15.500 -0.690 1.00 0.00 C ATOM 194 NH1 ARG A 13 0.010 16.727 -0.796 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.866 15.333 -0.798 1.00 0.00 N ATOM 0 H ARG A 13 -3.959 10.480 1.271 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.547 9.989 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.005 12.008 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.609 12.280 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.339 13.305 0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.783 12.955 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.174 14.747 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.993 15.340 0.327 1.00 0.00 H new ATOM 0 HE ARG A 13 0.183 13.523 -0.404 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.999 16.854 -0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.614 17.533 -0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.270 14.400 -0.719 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.470 16.139 -0.959 1.00 0.00 H new ATOM 206 N GLU A 14 -1.789 10.742 2.063 1.00 0.00 N ATOM 207 CA GLU A 14 -0.935 10.396 3.187 1.00 0.00 C ATOM 208 C GLU A 14 -1.290 9.004 3.715 1.00 0.00 C ATOM 209 O GLU A 14 -0.407 8.180 3.944 1.00 0.00 O ATOM 210 CB GLU A 14 -1.037 11.446 4.295 1.00 0.00 C ATOM 211 CG GLU A 14 -0.294 12.727 3.907 1.00 0.00 C ATOM 212 CD GLU A 14 0.384 13.357 5.126 1.00 0.00 C ATOM 213 OE1 GLU A 14 -0.360 13.729 6.059 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.629 13.453 5.095 1.00 0.00 O ATOM 0 H GLU A 14 -2.572 11.353 2.294 1.00 0.00 H new ATOM 0 HA GLU A 14 0.099 10.379 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.085 11.674 4.490 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.621 11.046 5.220 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.453 12.502 3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.993 13.438 3.467 1.00 0.00 H new ATOM 219 N VAL A 15 -2.584 8.787 3.895 1.00 0.00 N ATOM 220 CA VAL A 15 -3.067 7.510 4.392 1.00 0.00 C ATOM 221 C VAL A 15 -3.062 6.489 3.253 1.00 0.00 C ATOM 222 O VAL A 15 -2.707 5.329 3.456 1.00 0.00 O ATOM 223 CB VAL A 15 -4.446 7.685 5.032 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.078 6.329 5.351 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.362 8.558 6.286 1.00 0.00 C ATOM 0 H VAL A 15 -3.313 9.474 3.706 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.407 7.130 5.172 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.087 8.193 4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.057 6.482 5.805 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.190 5.754 4.432 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.438 5.783 6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.355 8.666 6.721 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.697 8.089 7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.973 9.541 6.020 1.00 0.00 H new ATOM 235 N LEU A 16 -3.460 6.958 2.079 1.00 0.00 N ATOM 236 CA LEU A 16 -3.505 6.100 0.907 1.00 0.00 C ATOM 237 C LEU A 16 -2.216 5.279 0.830 1.00 0.00 C ATOM 238 O LEU A 16 -2.242 4.109 0.454 1.00 0.00 O ATOM 239 CB LEU A 16 -3.785 6.925 -0.351 1.00 0.00 C ATOM 240 CG LEU A 16 -5.249 7.297 -0.596 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.364 8.396 -1.655 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.074 6.061 -0.960 1.00 0.00 C ATOM 0 H LEU A 16 -3.754 7.921 1.915 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.330 5.392 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.201 7.844 -0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.423 6.368 -1.215 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.661 7.698 0.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.414 8.642 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.829 9.284 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.931 8.045 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.111 6.352 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.672 5.609 -1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.028 5.340 -0.144 1.00 0.00 H new ATOM 253 N GLU A 17 -1.118 5.927 1.194 1.00 0.00 N ATOM 254 CA GLU A 17 0.179 5.273 1.171 1.00 0.00 C ATOM 255 C GLU A 17 0.074 3.865 1.762 1.00 0.00 C ATOM 256 O GLU A 17 0.514 2.896 1.146 1.00 0.00 O ATOM 257 CB GLU A 17 1.226 6.103 1.915 1.00 0.00 C ATOM 258 CG GLU A 17 1.966 7.039 0.959 1.00 0.00 C ATOM 259 CD GLU A 17 3.480 6.923 1.140 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.969 5.772 1.118 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.117 7.987 1.296 1.00 0.00 O ATOM 0 H GLU A 17 -1.101 6.898 1.506 1.00 0.00 H new ATOM 0 HA GLU A 17 0.502 5.188 0.134 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.743 6.686 2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.939 5.440 2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.700 6.798 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.653 8.068 1.137 1.00 0.00 H new ATOM 285 N ALA A 19 -2.348 0.817 3.958 1.00 0.00 N ATOM 286 CA ALA A 19 -3.687 0.251 3.970 1.00 0.00 C ATOM 287 C ALA A 19 -4.046 -0.227 2.562 1.00 0.00 C ATOM 288 O ALA A 19 -5.097 -0.833 2.357 1.00 0.00 O ATOM 289 CB ALA A 19 -4.675 1.290 4.503 1.00 0.00 C ATOM 0 HA ALA A 19 -3.733 -0.613 4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.679 0.866 4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.392 1.575 5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.659 2.171 3.861 1.00 0.00 H new ATOM 295 N ARG A 20 -3.154 0.064 1.627 1.00 0.00 N ATOM 296 CA ARG A 20 -3.364 -0.330 0.244 1.00 0.00 C ATOM 297 C ARG A 20 -2.546 -1.581 -0.083 1.00 0.00 C ATOM 298 O ARG A 20 -3.027 -2.479 -0.771 1.00 0.00 O ATOM 299 CB ARG A 20 -2.967 0.795 -0.716 1.00 0.00 C ATOM 300 CG ARG A 20 -4.078 1.842 -0.821 1.00 0.00 C ATOM 301 CD ARG A 20 -4.172 2.398 -2.244 1.00 0.00 C ATOM 302 NE ARG A 20 -5.269 1.729 -2.977 1.00 0.00 N ATOM 303 CZ ARG A 20 -5.389 1.725 -4.312 1.00 0.00 C ATOM 304 NH1 ARG A 20 -4.479 2.355 -5.067 1.00 0.00 N ATOM 305 NH2 ARG A 20 -6.418 1.091 -4.891 1.00 0.00 N ATOM 0 H ARG A 20 -2.284 0.568 1.800 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.426 -0.543 0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.048 1.268 -0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.759 0.380 -1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.031 1.396 -0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.885 2.655 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.348 3.473 -2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.228 2.244 -2.766 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.979 1.240 -2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.696 2.837 -4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.569 2.353 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.110 0.611 -4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.509 1.088 -5.907 1.00 0.00 H new ATOM 316 N ALA A 21 -1.323 -1.599 0.427 1.00 0.00 N ATOM 317 CA ALA A 21 -0.434 -2.726 0.198 1.00 0.00 C ATOM 318 C ALA A 21 -0.904 -3.919 1.032 1.00 0.00 C ATOM 319 O ALA A 21 -0.578 -5.063 0.723 1.00 0.00 O ATOM 320 CB ALA A 21 1.004 -2.316 0.526 1.00 0.00 C ATOM 0 H ALA A 21 -0.927 -0.852 0.997 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.457 -3.027 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.671 -3.161 0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.300 -1.484 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.066 -2.011 1.571 1.00 0.00 H new ATOM 326 N GLU A 22 -1.666 -3.610 2.072 1.00 0.00 N ATOM 327 CA GLU A 22 -2.185 -4.643 2.952 1.00 0.00 C ATOM 328 C GLU A 22 -3.392 -5.330 2.310 1.00 0.00 C ATOM 329 O GLU A 22 -3.749 -6.446 2.687 1.00 0.00 O ATOM 330 CB GLU A 22 -2.548 -4.066 4.321 1.00 0.00 C ATOM 331 CG GLU A 22 -2.696 -5.176 5.364 1.00 0.00 C ATOM 332 CD GLU A 22 -2.594 -4.613 6.782 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.516 -3.859 7.161 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.598 -4.949 7.457 1.00 0.00 O ATOM 0 H GLU A 22 -1.936 -2.659 2.324 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.405 -5.389 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.777 -3.364 4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.480 -3.505 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.656 -5.675 5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.923 -5.929 5.211 1.00 0.00 H new ATOM 339 N GLN A 23 -3.986 -4.637 1.350 1.00 0.00 N ATOM 340 CA GLN A 23 -5.145 -5.167 0.652 1.00 0.00 C ATOM 341 C GLN A 23 -4.770 -5.560 -0.778 1.00 0.00 C ATOM 342 O GLN A 23 -5.586 -5.450 -1.691 1.00 0.00 O ATOM 343 CB GLN A 23 -6.297 -4.159 0.659 1.00 0.00 C ATOM 344 CG GLN A 23 -5.984 -2.962 -0.241 1.00 0.00 C ATOM 345 CD GLN A 23 -7.180 -2.619 -1.133 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.856 -1.620 -0.951 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.401 -3.502 -2.103 1.00 0.00 N ATOM 0 H GLN A 23 -3.686 -3.713 1.039 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.483 -6.061 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.212 -4.645 0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.478 -3.815 1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -2.099 0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.116 -3.186 -0.861 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.795 -4.317 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.176 -3.364 -2.752 1.00 0.00 H new ATOM 354 N LEU A 24 -3.532 -6.009 -0.929 1.00 0.00 N ATOM 355 CA LEU A 24 -3.038 -6.420 -2.232 1.00 0.00 C ATOM 356 C LEU A 24 -1.612 -6.952 -2.087 1.00 0.00 C ATOM 357 O LEU A 24 -0.772 -6.734 -2.961 1.00 0.00 O ATOM 358 CB LEU A 24 -3.169 -5.275 -3.238 1.00 0.00 C ATOM 359 CG LEU A 24 -1.908 -4.440 -3.473 1.00 0.00 C ATOM 360 CD1 LEU A 24 -1.183 -4.886 -4.743 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.236 -2.946 -3.495 1.00 0.00 C ATOM 0 H LEU A 24 -2.856 -6.097 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.643 -7.235 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.488 -5.692 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.963 -4.610 -2.900 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.227 -4.608 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.291 -4.276 -4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.896 -5.933 -4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.845 -4.767 -5.601 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.323 -2.375 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.945 -2.741 -4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.674 -2.656 -2.540 1.00 0.00 H new ATOM 372 N ALA A 25 -1.380 -7.639 -0.979 1.00 0.00 N ATOM 373 CA ALA A 25 -0.069 -8.204 -0.709 1.00 0.00 C ATOM 374 C ALA A 25 -0.138 -9.061 0.557 1.00 0.00 C ATOM 375 O ALA A 25 0.815 -9.106 1.333 1.00 0.00 O ATOM 376 CB ALA A 25 0.960 -7.077 -0.594 1.00 0.00 C ATOM 0 H ALA A 25 -2.078 -7.817 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 25 0.246 -8.850 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.943 -7.501 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.992 -6.517 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.678 -6.409 0.220 1.00 0.00 H new