USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 131 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 14 GLN : amide:sc= 0.982 K(o=2.2,f=-8.5!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 146:sc= 1.2 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0823 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0.945 (180deg=0.547) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= 0.917 K(o=0.92,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.245 -7.084 -1.955 1.00 1.00 N ATOM 44 CA LEU A 4 -15.615 -5.889 -1.400 1.00 1.00 C ATOM 45 C LEU A 4 -14.425 -6.241 -0.501 1.00 1.00 C ATOM 46 O LEU A 4 -13.355 -5.654 -0.636 1.00 1.00 O ATOM 47 CB LEU A 4 -16.653 -5.025 -0.656 1.00 1.00 C ATOM 48 CG LEU A 4 -16.758 -3.579 -1.172 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.432 -2.816 -1.052 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.298 -3.518 -2.607 1.00 1.00 C ATOM 0 HA LEU A 4 -15.220 -5.302 -2.229 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.631 -5.500 -0.739 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -16.398 -5.003 0.404 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.478 -3.079 -0.524 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -15.560 -1.802 -1.430 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.127 -2.778 -0.006 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.665 -3.326 -1.635 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.355 -2.479 -2.930 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.631 -4.068 -3.271 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.292 -3.964 -2.641 1.00 1.00 H new ATOM 62 N SER A 5 -14.601 -7.218 0.392 1.00 1.00 N ATOM 63 CA SER A 5 -13.550 -7.732 1.257 1.00 1.00 C ATOM 64 C SER A 5 -12.302 -8.115 0.451 1.00 1.00 C ATOM 65 O SER A 5 -11.204 -7.626 0.711 1.00 1.00 O ATOM 66 CB SER A 5 -14.117 -8.929 2.027 1.00 1.00 C ATOM 67 OG SER A 5 -15.449 -8.639 2.413 1.00 1.00 O ATOM 0 H SER A 5 -15.499 -7.680 0.533 1.00 1.00 H new ATOM 0 HA SER A 5 -13.233 -6.961 1.959 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.091 -9.824 1.405 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.506 -9.135 2.906 1.00 1.00 H new ATOM 0 HG SER A 5 -15.820 -9.401 2.905 1.00 1.00 H new ATOM 73 N THR A 6 -12.473 -8.988 -0.543 1.00 1.00 N ATOM 74 CA THR A 6 -11.395 -9.432 -1.408 1.00 1.00 C ATOM 75 C THR A 6 -10.764 -8.234 -2.114 1.00 1.00 C ATOM 76 O THR A 6 -9.542 -8.116 -2.156 1.00 1.00 O ATOM 77 CB THR A 6 -11.953 -10.455 -2.405 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.801 -11.351 -1.712 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.841 -11.243 -3.101 1.00 1.00 C ATOM 0 H THR A 6 -13.376 -9.407 -0.767 1.00 1.00 H new ATOM 0 HA THR A 6 -10.610 -9.911 -0.823 1.00 1.00 H new ATOM 0 HB THR A 6 -12.505 -9.915 -3.174 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.165 -12.009 -2.340 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.282 -11.956 -3.798 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.194 -10.555 -3.646 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.254 -11.780 -2.356 1.00 1.00 H new ATOM 102 N VAL A 8 -10.694 -4.938 -1.239 1.00 1.00 N ATOM 103 CA VAL A 8 -9.913 -4.097 -0.343 1.00 1.00 C ATOM 104 C VAL A 8 -8.655 -4.829 0.131 1.00 1.00 C ATOM 105 O VAL A 8 -7.582 -4.233 0.140 1.00 1.00 O ATOM 106 CB VAL A 8 -10.770 -3.498 0.790 1.00 1.00 C ATOM 107 CG1 VAL A 8 -11.213 -4.515 1.846 1.00 1.00 C ATOM 108 CG2 VAL A 8 -10.015 -2.359 1.488 1.00 1.00 C ATOM 0 HA VAL A 8 -9.561 -3.229 -0.901 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.673 -3.129 0.303 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.811 -4.013 2.607 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.809 -5.295 1.372 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.335 -4.962 2.312 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.634 -1.947 2.285 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -9.087 -2.743 1.911 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.787 -1.576 0.764 1.00 1.00 H new ATOM 118 N LEU A 9 -8.748 -6.116 0.484 1.00 1.00 N ATOM 119 CA LEU A 9 -7.570 -6.891 0.869 1.00 1.00 C ATOM 120 C LEU A 9 -6.536 -6.898 -0.262 1.00 1.00 C ATOM 121 O LEU A 9 -5.359 -6.613 -0.038 1.00 1.00 O ATOM 122 CB LEU A 9 -7.971 -8.322 1.256 1.00 1.00 C ATOM 123 CG LEU A 9 -8.726 -8.402 2.595 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.381 -9.781 2.725 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.791 -8.182 3.792 1.00 1.00 C ATOM 0 H LEU A 9 -9.624 -6.638 0.510 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.114 -6.419 1.740 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.597 -8.742 0.468 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.075 -8.940 1.315 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.478 -7.613 2.601 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.917 -9.841 3.672 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.080 -9.931 1.902 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.612 -10.553 2.693 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.363 -8.246 4.717 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.014 -8.946 3.792 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.331 -7.197 3.718 1.00 1.00 H new ATOM 137 N GLY A 10 -6.973 -7.212 -1.484 1.00 1.00 N ATOM 138 CA GLY A 10 -6.123 -7.204 -2.664 1.00 1.00 C ATOM 139 C GLY A 10 -5.465 -5.839 -2.849 1.00 1.00 C ATOM 140 O GLY A 10 -4.244 -5.747 -2.996 1.00 1.00 O ATOM 0 H GLY A 10 -7.938 -7.481 -1.678 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.356 -7.973 -2.570 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.715 -7.450 -3.546 1.00 1.00 H new ATOM 144 N LYS A 11 -6.279 -4.777 -2.824 1.00 1.00 N ATOM 145 CA LYS A 11 -5.802 -3.411 -2.951 1.00 1.00 C ATOM 146 C LYS A 11 -4.729 -3.145 -1.902 1.00 1.00 C ATOM 147 O LYS A 11 -3.621 -2.776 -2.263 1.00 1.00 O ATOM 148 CB LYS A 11 -6.958 -2.407 -2.840 1.00 1.00 C ATOM 149 CG LYS A 11 -6.512 -1.007 -3.292 1.00 1.00 C ATOM 150 CD LYS A 11 -7.586 0.029 -2.936 1.00 1.00 C ATOM 151 CE LYS A 11 -7.400 1.360 -3.680 1.00 1.00 C ATOM 152 NZ LYS A 11 -6.067 1.961 -3.470 1.00 1.00 N ATOM 0 H LYS A 11 -7.290 -4.850 -2.714 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.362 -3.281 -3.940 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.796 -2.742 -3.452 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.312 -2.366 -1.810 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -5.569 -0.745 -2.812 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -6.334 -1.003 -4.367 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.569 -0.379 -3.171 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.565 0.213 -1.862 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.555 1.198 -4.747 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -8.165 2.063 -3.351 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -6.063 2.934 -3.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.848 1.973 -2.453 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.350 1.399 -3.972 1.00 1.00 H new ATOM 166 N LEU A 12 -5.038 -3.339 -0.618 1.00 1.00 N ATOM 167 CA LEU A 12 -4.101 -3.109 0.473 1.00 1.00 C ATOM 168 C LEU A 12 -2.808 -3.889 0.247 1.00 1.00 C ATOM 169 O LEU A 12 -1.728 -3.318 0.365 1.00 1.00 O ATOM 170 CB LEU A 12 -4.735 -3.487 1.819 1.00 1.00 C ATOM 171 CG LEU A 12 -5.828 -2.507 2.281 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.590 -3.132 3.455 1.00 1.00 C ATOM 173 CD2 LEU A 12 -5.240 -1.162 2.728 1.00 1.00 C ATOM 0 H LEU A 12 -5.954 -3.663 -0.308 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.858 -2.047 0.497 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.164 -4.486 1.742 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.955 -3.533 2.579 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.492 -2.320 1.437 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.367 -2.446 3.791 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.046 -4.069 3.135 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.899 -3.326 4.275 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.046 -0.500 3.046 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.554 -1.323 3.559 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.702 -0.706 1.897 1.00 1.00 H new ATOM 185 N SER A 13 -2.910 -5.179 -0.087 1.00 1.00 N ATOM 186 CA SER A 13 -1.754 -6.020 -0.370 1.00 1.00 C ATOM 187 C SER A 13 -0.867 -5.367 -1.439 1.00 1.00 C ATOM 188 O SER A 13 0.327 -5.152 -1.222 1.00 1.00 O ATOM 189 CB SER A 13 -2.226 -7.423 -0.775 1.00 1.00 C ATOM 190 OG SER A 13 -1.121 -8.295 -0.922 1.00 1.00 O ATOM 0 H SER A 13 -3.802 -5.667 -0.168 1.00 1.00 H new ATOM 0 HA SER A 13 -1.142 -6.123 0.526 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.908 -7.815 -0.021 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.782 -7.370 -1.711 1.00 1.00 H new ATOM 0 HG SER A 13 -1.439 -9.186 -1.179 1.00 1.00 H new ATOM 196 N GLN A 14 -1.456 -5.011 -2.586 1.00 1.00 N ATOM 197 CA GLN A 14 -0.740 -4.290 -3.630 1.00 1.00 C ATOM 198 C GLN A 14 -0.111 -3.013 -3.066 1.00 1.00 C ATOM 199 O GLN A 14 1.098 -2.820 -3.178 1.00 1.00 O ATOM 200 CB GLN A 14 -1.688 -3.977 -4.799 1.00 1.00 C ATOM 201 CG GLN A 14 -1.931 -5.207 -5.683 1.00 1.00 C ATOM 202 CD GLN A 14 -0.717 -5.560 -6.541 1.00 1.00 C ATOM 203 OE1 GLN A 14 0.112 -4.704 -6.853 1.00 1.00 O ATOM 204 NE2 GLN A 14 -0.594 -6.821 -6.942 1.00 1.00 N ATOM 0 H GLN A 14 -2.430 -5.214 -2.810 1.00 1.00 H new ATOM 0 HA GLN A 14 0.067 -4.918 -4.006 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.640 -3.617 -4.408 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.267 -3.173 -5.403 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -2.186 -6.059 -5.053 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.788 -5.021 -6.331 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.293 -7.513 -6.671 1.00 1.00 H new ATOM 0 HE22 GLN A 14 0.199 -7.097 -7.520 1.00 1.00 H new ATOM 213 N GLU A 15 -0.931 -2.146 -2.474 1.00 1.00 N ATOM 214 CA GLU A 15 -0.545 -0.834 -1.980 1.00 1.00 C ATOM 215 C GLU A 15 0.667 -0.945 -1.057 1.00 1.00 C ATOM 216 O GLU A 15 1.690 -0.314 -1.309 1.00 1.00 O ATOM 217 CB GLU A 15 -1.737 -0.152 -1.274 1.00 1.00 C ATOM 218 CG GLU A 15 -2.034 1.269 -1.784 1.00 1.00 C ATOM 219 CD GLU A 15 -3.451 1.376 -2.328 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.678 1.011 -3.504 1.00 1.00 O ATOM 221 OE2 GLU A 15 -4.353 1.822 -1.585 1.00 1.00 O ATOM 0 H GLU A 15 -1.919 -2.350 -2.322 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.259 -0.209 -2.826 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.626 -0.768 -1.407 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.536 -0.109 -0.204 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.899 1.985 -0.973 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.321 1.534 -2.565 1.00 1.00 H new ATOM 228 N LEU A 16 0.570 -1.755 0.000 1.00 1.00 N ATOM 229 CA LEU A 16 1.653 -1.897 0.961 1.00 1.00 C ATOM 230 C LEU A 16 2.879 -2.523 0.296 1.00 1.00 C ATOM 231 O LEU A 16 4.000 -2.062 0.514 1.00 1.00 O ATOM 232 CB LEU A 16 1.186 -2.594 2.251 1.00 1.00 C ATOM 233 CG LEU A 16 0.890 -4.101 2.152 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.127 -4.953 2.467 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.210 -4.477 3.153 1.00 1.00 C ATOM 0 H LEU A 16 -0.252 -2.322 0.208 1.00 1.00 H new ATOM 0 HA LEU A 16 1.971 -0.909 1.293 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.951 -2.446 3.014 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.284 -2.092 2.602 1.00 1.00 H new ATOM 0 HG LEU A 16 0.577 -4.300 1.127 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.872 -6.009 2.385 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.922 -4.716 1.760 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.467 -4.740 3.480 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.418 -5.545 3.081 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.121 -4.239 4.164 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.116 -3.915 2.926 1.00 1.00 H new ATOM 247 N HIS A 17 2.683 -3.539 -0.556 1.00 1.00 N ATOM 248 CA HIS A 17 3.801 -4.178 -1.236 1.00 1.00 C ATOM 249 C HIS A 17 4.527 -3.182 -2.146 1.00 1.00 C ATOM 250 O HIS A 17 5.748 -3.263 -2.282 1.00 1.00 O ATOM 251 CB HIS A 17 3.343 -5.427 -1.998 1.00 1.00 C ATOM 252 CG HIS A 17 4.477 -6.323 -2.450 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.779 -5.936 -2.727 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.404 -7.682 -2.595 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.480 -7.041 -3.038 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.665 -8.113 -2.965 1.00 1.00 N ATOM 0 H HIS A 17 1.768 -3.928 -0.784 1.00 1.00 H new ATOM 0 HA HIS A 17 4.516 -4.509 -0.483 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.671 -6.002 -1.361 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.768 -5.117 -2.871 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.141 -4.983 -2.700 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.530 -8.299 -2.449 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.527 -7.066 -3.303 1.00 1.00 H new ATOM 264 N LYS A 18 3.798 -2.272 -2.789 1.00 1.00 N ATOM 265 CA LYS A 18 4.397 -1.165 -3.517 1.00 1.00 C ATOM 266 C LYS A 18 5.117 -0.251 -2.522 1.00 1.00 C ATOM 267 O LYS A 18 6.337 -0.124 -2.591 1.00 1.00 O ATOM 268 CB LYS A 18 3.323 -0.437 -4.343 1.00 1.00 C ATOM 269 CG LYS A 18 3.234 -0.944 -5.793 1.00 1.00 C ATOM 270 CD LYS A 18 3.062 -2.468 -5.910 1.00 1.00 C ATOM 271 CE LYS A 18 2.922 -2.924 -7.370 1.00 1.00 C ATOM 272 NZ LYS A 18 1.562 -2.697 -7.899 1.00 1.00 N ATOM 0 H LYS A 18 2.778 -2.285 -2.818 1.00 1.00 H new ATOM 0 HA LYS A 18 5.140 -1.524 -4.229 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.354 -0.562 -3.860 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.540 0.631 -4.350 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.395 -0.454 -6.288 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.137 -0.648 -6.327 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.920 -2.965 -5.456 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.181 -2.777 -5.348 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.644 -2.388 -7.987 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.166 -3.984 -7.442 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.618 -2.456 -8.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.995 -3.560 -7.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.114 -1.914 -7.381 1.00 1.00 H new ATOM 286 N LEU A 19 4.385 0.344 -1.580 1.00 1.00 N ATOM 287 CA LEU A 19 4.891 1.301 -0.602 1.00 1.00 C ATOM 288 C LEU A 19 6.221 0.857 0.015 1.00 1.00 C ATOM 289 O LEU A 19 7.178 1.623 0.026 1.00 1.00 O ATOM 290 CB LEU A 19 3.824 1.538 0.477 1.00 1.00 C ATOM 291 CG LEU A 19 4.219 2.574 1.543 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.452 3.965 0.940 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.102 2.655 2.590 1.00 1.00 C ATOM 0 H LEU A 19 3.386 0.164 -1.475 1.00 1.00 H new ATOM 0 HA LEU A 19 5.096 2.239 -1.118 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.903 1.864 -0.006 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.607 0.591 0.971 1.00 1.00 H new ATOM 0 HG LEU A 19 5.156 2.252 1.997 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.729 4.663 1.731 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.255 3.913 0.205 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.538 4.309 0.456 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.370 3.387 3.352 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.172 2.957 2.108 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.968 1.679 3.056 1.00 1.00 H new