USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 Set 1.1: A 9 SER OG : rot 180:sc= -0.272 USER MOD Set 1.2: A 10 THR OG1 : rot 102:sc= 1.2 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N VAL A 3 18.585 2.728 -13.131 1.00 0.00 N ATOM 15 CA VAL A 3 19.364 2.545 -11.872 1.00 0.00 C ATOM 16 C VAL A 3 18.778 3.436 -10.773 1.00 0.00 C ATOM 17 O VAL A 3 18.791 3.085 -9.608 1.00 0.00 O ATOM 18 CB VAL A 3 20.825 2.926 -12.117 1.00 0.00 C ATOM 19 CG1 VAL A 3 21.654 2.615 -10.869 1.00 0.00 C ATOM 20 CG2 VAL A 3 21.369 2.124 -13.301 1.00 0.00 C ATOM 0 HA VAL A 3 19.309 1.502 -11.559 1.00 0.00 H new ATOM 0 HB VAL A 3 20.888 3.992 -12.337 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.694 2.887 -11.046 1.00 0.00 H new ATOM 0 HG12 VAL A 3 21.268 3.186 -10.024 1.00 0.00 H new ATOM 0 HG13 VAL A 3 21.591 1.550 -10.646 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.410 2.395 -13.476 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.304 1.059 -13.080 1.00 0.00 H new ATOM 0 HG23 VAL A 3 20.781 2.346 -14.192 1.00 0.00 H new ATOM 30 N SER A 4 18.268 4.584 -11.138 1.00 0.00 N ATOM 31 CA SER A 4 17.679 5.506 -10.121 1.00 0.00 C ATOM 32 C SER A 4 16.456 4.849 -9.478 1.00 0.00 C ATOM 33 O SER A 4 16.244 4.949 -8.285 1.00 0.00 O ATOM 34 CB SER A 4 17.258 6.810 -10.799 1.00 0.00 C ATOM 35 OG SER A 4 17.192 7.845 -9.826 1.00 0.00 O ATOM 0 H SER A 4 18.234 4.924 -12.099 1.00 0.00 H new ATOM 0 HA SER A 4 18.422 5.718 -9.352 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.971 7.074 -11.580 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.288 6.686 -11.281 1.00 0.00 H new ATOM 0 HG SER A 4 16.924 8.683 -10.258 1.00 0.00 H new ATOM 41 N GLU A 5 15.652 4.177 -10.264 1.00 0.00 N ATOM 42 CA GLU A 5 14.437 3.510 -9.710 1.00 0.00 C ATOM 43 C GLU A 5 14.859 2.397 -8.747 1.00 0.00 C ATOM 44 O GLU A 5 14.188 2.123 -7.770 1.00 0.00 O ATOM 45 CB GLU A 5 13.618 2.911 -10.854 1.00 0.00 C ATOM 46 CG GLU A 5 12.565 3.921 -11.314 1.00 0.00 C ATOM 47 CD GLU A 5 11.314 3.177 -11.785 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.334 2.668 -12.893 1.00 0.00 O ATOM 49 OE2 GLU A 5 10.357 3.130 -11.028 1.00 0.00 O ATOM 0 H GLU A 5 15.787 4.062 -11.269 1.00 0.00 H new ATOM 0 HA GLU A 5 13.833 4.243 -9.175 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.273 2.649 -11.685 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.135 1.991 -10.526 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.313 4.597 -10.497 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.963 4.534 -12.123 1.00 0.00 H new ATOM 56 N LEU A 6 15.966 1.754 -9.020 1.00 0.00 N ATOM 57 CA LEU A 6 16.439 0.653 -8.129 1.00 0.00 C ATOM 58 C LEU A 6 17.053 1.242 -6.855 1.00 0.00 C ATOM 59 O LEU A 6 17.085 0.599 -5.822 1.00 0.00 O ATOM 60 CB LEU A 6 17.493 -0.178 -8.864 1.00 0.00 C ATOM 61 CG LEU A 6 16.797 -1.184 -9.783 1.00 0.00 C ATOM 62 CD1 LEU A 6 17.825 -1.811 -10.727 1.00 0.00 C ATOM 63 CD2 LEU A 6 16.146 -2.281 -8.938 1.00 0.00 C ATOM 0 H LEU A 6 16.564 1.945 -9.824 1.00 0.00 H new ATOM 0 HA LEU A 6 15.593 0.020 -7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.144 0.474 -9.447 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.125 -0.701 -8.146 1.00 0.00 H new ATOM 0 HG LEU A 6 16.032 -0.672 -10.367 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.329 -2.528 -11.381 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.289 -1.030 -11.330 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.591 -2.322 -10.143 1.00 0.00 H new ATOM 0 HD21 LEU A 6 15.650 -2.998 -9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 6 16.911 -2.792 -8.353 1.00 0.00 H new ATOM 0 HD23 LEU A 6 15.413 -1.836 -8.266 1.00 0.00 H new ATOM 75 N LEU A 7 17.542 2.456 -6.919 1.00 0.00 N ATOM 76 CA LEU A 7 18.157 3.086 -5.713 1.00 0.00 C ATOM 77 C LEU A 7 17.055 3.525 -4.742 1.00 0.00 C ATOM 78 O LEU A 7 17.210 3.439 -3.538 1.00 0.00 O ATOM 79 CB LEU A 7 18.982 4.307 -6.139 1.00 0.00 C ATOM 80 CG LEU A 7 20.466 3.936 -6.180 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.252 5.044 -6.885 1.00 0.00 C ATOM 82 CD2 LEU A 7 20.987 3.774 -4.751 1.00 0.00 C ATOM 0 H LEU A 7 17.541 3.038 -7.757 1.00 0.00 H new ATOM 0 HA LEU A 7 18.806 2.363 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.656 4.654 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.821 5.128 -5.441 1.00 0.00 H new ATOM 0 HG LEU A 7 20.592 3.000 -6.724 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.309 4.779 -6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.880 5.163 -7.903 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.128 5.981 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.044 3.510 -4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.861 4.711 -4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.428 2.985 -4.247 1.00 0.00 H new ATOM 94 N ILE A 8 15.947 3.995 -5.257 1.00 0.00 N ATOM 95 CA ILE A 8 14.835 4.445 -4.368 1.00 0.00 C ATOM 96 C ILE A 8 14.122 3.225 -3.777 1.00 0.00 C ATOM 97 O ILE A 8 13.753 3.216 -2.618 1.00 0.00 O ATOM 98 CB ILE A 8 13.839 5.276 -5.177 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.585 6.416 -5.879 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.781 5.860 -4.239 1.00 0.00 C ATOM 101 CD1 ILE A 8 13.619 7.172 -6.793 1.00 0.00 C ATOM 0 H ILE A 8 15.765 4.086 -6.256 1.00 0.00 H new ATOM 0 HA ILE A 8 15.242 5.052 -3.559 1.00 0.00 H new ATOM 0 HB ILE A 8 13.354 4.644 -5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.010 7.095 -5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.416 6.017 -6.461 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.071 6.453 -4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.253 5.050 -3.736 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.264 6.495 -3.496 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.150 7.983 -7.292 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.215 6.489 -7.540 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.803 7.584 -6.199 1.00 0.00 H new ATOM 113 N SER A 9 13.924 2.200 -4.567 1.00 0.00 N ATOM 114 CA SER A 9 13.233 0.977 -4.061 1.00 0.00 C ATOM 115 C SER A 9 14.070 0.333 -2.952 1.00 0.00 C ATOM 116 O SER A 9 13.571 0.024 -1.887 1.00 0.00 O ATOM 117 CB SER A 9 13.053 -0.018 -5.207 1.00 0.00 C ATOM 118 OG SER A 9 14.330 -0.426 -5.679 1.00 0.00 O ATOM 0 H SER A 9 14.213 2.158 -5.544 1.00 0.00 H new ATOM 0 HA SER A 9 12.257 1.253 -3.662 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.485 -0.884 -4.867 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.483 0.440 -6.015 1.00 0.00 H new ATOM 0 HG SER A 9 14.218 -1.065 -6.413 1.00 0.00 H new ATOM 124 N THR A 10 15.338 0.124 -3.201 1.00 0.00 N ATOM 125 CA THR A 10 16.218 -0.504 -2.172 1.00 0.00 C ATOM 126 C THR A 10 16.404 0.453 -0.991 1.00 0.00 C ATOM 127 O THR A 10 16.675 0.032 0.117 1.00 0.00 O ATOM 128 CB THR A 10 17.582 -0.819 -2.791 1.00 0.00 C ATOM 129 OG1 THR A 10 17.403 -1.241 -4.136 1.00 0.00 O ATOM 130 CG2 THR A 10 18.264 -1.930 -1.991 1.00 0.00 C ATOM 0 H THR A 10 15.803 0.363 -4.077 1.00 0.00 H new ATOM 0 HA THR A 10 15.754 -1.425 -1.818 1.00 0.00 H new ATOM 0 HB THR A 10 18.206 0.074 -2.770 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.619 -0.502 -4.742 1.00 0.00 H new ATOM 0 HG21 THR A 10 19.235 -2.153 -2.433 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.401 -1.604 -0.960 1.00 0.00 H new ATOM 0 HG23 THR A 10 17.643 -2.825 -2.009 1.00 0.00 H new ATOM 138 N ALA A 11 16.267 1.736 -1.219 1.00 0.00 N ATOM 139 CA ALA A 11 16.441 2.722 -0.112 1.00 0.00 C ATOM 140 C ALA A 11 15.356 2.508 0.947 1.00 0.00 C ATOM 141 O ALA A 11 15.628 2.503 2.133 1.00 0.00 O ATOM 142 CB ALA A 11 16.333 4.142 -0.671 1.00 0.00 C ATOM 0 H ALA A 11 16.042 2.142 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 11 17.422 2.582 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.460 4.862 0.137 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.109 4.298 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.353 4.279 -1.128 1.00 0.00 H new ATOM 148 N VAL A 12 14.128 2.335 0.526 1.00 0.00 N ATOM 149 CA VAL A 12 13.018 2.124 1.504 1.00 0.00 C ATOM 150 C VAL A 12 13.209 0.784 2.217 1.00 0.00 C ATOM 151 O VAL A 12 13.216 0.714 3.432 1.00 0.00 O ATOM 152 CB VAL A 12 11.680 2.119 0.763 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.535 2.056 1.775 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.552 3.397 -0.069 1.00 0.00 C ATOM 0 H VAL A 12 13.846 2.331 -0.454 1.00 0.00 H new ATOM 0 HA VAL A 12 13.026 2.929 2.238 1.00 0.00 H new ATOM 0 HB VAL A 12 11.634 1.250 0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.582 2.052 1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.624 1.146 2.369 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.582 2.924 2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.598 3.393 -0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.600 4.265 0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.367 3.444 -0.792 1.00 0.00 H new ATOM 164 N GLN A 13 13.362 -0.278 1.469 1.00 0.00 N ATOM 165 CA GLN A 13 13.552 -1.622 2.091 1.00 0.00 C ATOM 166 C GLN A 13 14.818 -1.632 2.959 1.00 0.00 C ATOM 167 O GLN A 13 14.982 -2.486 3.810 1.00 0.00 O ATOM 168 CB GLN A 13 13.689 -2.675 0.986 1.00 0.00 C ATOM 169 CG GLN A 13 12.307 -3.011 0.406 1.00 0.00 C ATOM 170 CD GLN A 13 11.919 -4.444 0.783 1.00 0.00 C ATOM 171 OE1 GLN A 13 11.067 -4.654 1.622 1.00 0.00 O ATOM 172 NE2 GLN A 13 12.515 -5.444 0.193 1.00 0.00 N ATOM 0 H GLN A 13 13.363 -0.272 0.449 1.00 0.00 H new ATOM 0 HA GLN A 13 12.690 -1.848 2.718 1.00 0.00 H new ATOM 0 HB2 GLN A 13 14.343 -2.303 0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.153 -3.576 1.387 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.563 -2.311 0.787 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.322 -2.902 -0.678 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.231 -5.267 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.265 -6.402 0.437 1.00 0.00 H new ATOM 181 N GLY A 14 15.715 -0.698 2.748 1.00 0.00 N ATOM 182 CA GLY A 14 16.971 -0.662 3.557 1.00 0.00 C ATOM 183 C GLY A 14 16.705 0.008 4.905 1.00 0.00 C ATOM 184 O GLY A 14 17.332 -0.313 5.895 1.00 0.00 O ATOM 0 H GLY A 14 15.630 0.041 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.343 -1.675 3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.746 -0.117 3.017 1.00 0.00 H new ATOM 188 N ILE A 15 15.784 0.938 4.949 1.00 0.00 N ATOM 189 CA ILE A 15 15.480 1.633 6.235 1.00 0.00 C ATOM 190 C ILE A 15 14.746 0.667 7.169 1.00 0.00 C ATOM 191 O ILE A 15 15.059 0.567 8.342 1.00 0.00 O ATOM 192 CB ILE A 15 14.598 2.855 5.965 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.280 3.764 4.938 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.386 3.635 7.265 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.215 4.522 4.143 1.00 0.00 C ATOM 0 H ILE A 15 15.230 1.245 4.149 1.00 0.00 H new ATOM 0 HA ILE A 15 16.410 1.959 6.702 1.00 0.00 H new ATOM 0 HB ILE A 15 13.635 2.522 5.578 1.00 0.00 H new ATOM 0 HG12 ILE A 15 15.943 4.468 5.442 1.00 0.00 H new ATOM 0 HG13 ILE A 15 15.898 3.170 4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.758 4.504 7.070 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.899 2.993 7.999 1.00 0.00 H new ATOM 0 HG23 ILE A 15 15.350 3.964 7.653 1.00 0.00 H new ATOM 0 HD11 ILE A 15 14.699 5.169 3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 15 13.571 3.810 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 15 13.616 5.127 4.823 1.00 0.00 H new ATOM 207 N LEU A 16 13.773 -0.043 6.657 1.00 0.00 N ATOM 208 CA LEU A 16 13.013 -1.007 7.506 1.00 0.00 C ATOM 209 C LEU A 16 13.949 -2.124 7.973 1.00 0.00 C ATOM 210 O LEU A 16 13.815 -2.640 9.067 1.00 0.00 O ATOM 211 CB LEU A 16 11.864 -1.613 6.687 1.00 0.00 C ATOM 212 CG LEU A 16 10.583 -0.779 6.854 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.151 -0.772 8.323 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.831 0.659 6.387 1.00 0.00 C ATOM 0 H LEU A 16 13.472 0.004 5.684 1.00 0.00 H new ATOM 0 HA LEU A 16 12.607 -0.486 8.373 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.143 -1.654 5.634 1.00 0.00 H new ATOM 0 HB3 LEU A 16 11.682 -2.638 7.009 1.00 0.00 H new ATOM 0 HG LEU A 16 9.793 -1.223 6.249 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.243 -0.179 8.432 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.959 -1.794 8.651 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.943 -0.338 8.933 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.919 1.243 6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.628 1.103 6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.122 0.655 5.337 1.00 0.00 H new ATOM 226 N PHE A 17 14.895 -2.499 7.150 1.00 0.00 N ATOM 227 CA PHE A 17 15.845 -3.584 7.537 1.00 0.00 C ATOM 228 C PHE A 17 16.899 -3.031 8.505 1.00 0.00 C ATOM 229 O PHE A 17 17.489 -3.767 9.275 1.00 0.00 O ATOM 230 CB PHE A 17 16.535 -4.128 6.279 1.00 0.00 C ATOM 231 CG PHE A 17 16.616 -5.636 6.350 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.444 -6.396 6.453 1.00 0.00 C ATOM 233 CD2 PHE A 17 17.861 -6.273 6.313 1.00 0.00 C ATOM 234 CE1 PHE A 17 15.519 -7.792 6.518 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.936 -7.670 6.378 1.00 0.00 C ATOM 236 CZ PHE A 17 16.764 -8.429 6.481 1.00 0.00 C ATOM 0 H PHE A 17 15.050 -2.099 6.225 1.00 0.00 H new ATOM 0 HA PHE A 17 15.296 -4.387 8.028 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.981 -3.826 5.390 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.536 -3.705 6.190 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.483 -5.905 6.482 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.765 -5.687 6.234 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.615 -8.378 6.597 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.897 -8.161 6.349 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.821 -9.506 6.532 1.00 0.00 H new ATOM 246 N ALA A 18 17.141 -1.743 8.468 1.00 0.00 N ATOM 247 CA ALA A 18 18.158 -1.141 9.379 1.00 0.00 C ATOM 248 C ALA A 18 17.591 -1.051 10.798 1.00 0.00 C ATOM 249 O ALA A 18 18.322 -1.103 11.770 1.00 0.00 O ATOM 250 CB ALA A 18 18.515 0.262 8.884 1.00 0.00 C ATOM 0 H ALA A 18 16.676 -1.083 7.844 1.00 0.00 H new ATOM 0 HA ALA A 18 19.051 -1.766 9.387 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.258 0.704 9.548 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.922 0.199 7.875 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.620 0.884 8.876 1.00 0.00 H new ATOM 256 N LEU A 19 16.296 -0.915 10.923 1.00 0.00 N ATOM 257 CA LEU A 19 15.676 -0.817 12.278 1.00 0.00 C ATOM 258 C LEU A 19 15.532 -2.217 12.879 1.00 0.00 C ATOM 259 O LEU A 19 15.616 -2.395 14.080 1.00 0.00 O ATOM 260 CB LEU A 19 14.296 -0.167 12.164 1.00 0.00 C ATOM 261 CG LEU A 19 14.423 1.349 12.364 1.00 0.00 C ATOM 262 CD1 LEU A 19 14.417 2.050 11.004 1.00 0.00 C ATOM 263 CD2 LEU A 19 13.245 1.857 13.201 1.00 0.00 C ATOM 0 H LEU A 19 15.640 -0.868 10.143 1.00 0.00 H new ATOM 0 HA LEU A 19 16.311 -0.209 12.922 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.862 -0.380 11.187 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.622 -0.587 12.911 1.00 0.00 H new ATOM 0 HG LEU A 19 15.358 1.566 12.881 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.507 3.127 11.149 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.256 1.693 10.407 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.483 1.831 10.486 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.337 2.934 13.342 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.310 1.637 12.685 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.249 1.362 14.172 1.00 0.00 H new ATOM 275 N LEU A 20 15.313 -3.208 12.054 1.00 0.00 N ATOM 276 CA LEU A 20 15.160 -4.601 12.570 1.00 0.00 C ATOM 277 C LEU A 20 16.503 -5.094 13.118 1.00 0.00 C ATOM 278 O LEU A 20 16.570 -5.670 14.188 1.00 0.00 O ATOM 279 CB LEU A 20 14.700 -5.518 11.432 1.00 0.00 C ATOM 280 CG LEU A 20 13.191 -5.757 11.542 1.00 0.00 C ATOM 281 CD1 LEU A 20 12.585 -5.862 10.140 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.934 -7.059 12.305 1.00 0.00 C ATOM 0 H LEU A 20 15.233 -3.112 11.042 1.00 0.00 H new ATOM 0 HA LEU A 20 14.418 -4.615 13.368 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.937 -5.066 10.469 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.233 -6.468 11.479 1.00 0.00 H new ATOM 0 HG LEU A 20 12.731 -4.925 12.075 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.511 -6.032 10.220 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.766 -4.936 9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.045 -6.693 9.606 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.860 -7.229 12.383 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.395 -7.890 11.772 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.364 -6.986 13.304 1.00 0.00 H new