USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.037 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0164 K(o=-0.016,f=-1.1) USER MOD Single : A 17 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=-0.097) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -15.926 -6.700 -2.222 1.00 1.00 N ATOM 44 CA LEU A 4 -15.206 -5.703 -1.437 1.00 1.00 C ATOM 45 C LEU A 4 -14.050 -6.329 -0.657 1.00 1.00 C ATOM 46 O LEU A 4 -12.957 -5.774 -0.643 1.00 1.00 O ATOM 47 CB LEU A 4 -16.170 -4.965 -0.492 1.00 1.00 C ATOM 48 CG LEU A 4 -16.903 -3.765 -1.118 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.956 -2.581 -1.353 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.640 -4.120 -2.415 1.00 1.00 C ATOM 0 HA LEU A 4 -14.776 -4.979 -2.129 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.912 -5.675 -0.128 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.609 -4.617 0.375 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.658 -3.470 -0.389 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.511 -1.754 -1.796 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.528 -2.263 -0.402 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.156 -2.884 -2.028 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.136 -3.232 -2.806 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.925 -4.490 -3.150 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.383 -4.891 -2.212 1.00 1.00 H new ATOM 62 N SER A 5 -14.279 -7.486 -0.028 1.00 1.00 N ATOM 63 CA SER A 5 -13.240 -8.220 0.687 1.00 1.00 C ATOM 64 C SER A 5 -12.034 -8.461 -0.231 1.00 1.00 C ATOM 65 O SER A 5 -10.926 -8.004 0.047 1.00 1.00 O ATOM 66 CB SER A 5 -13.815 -9.530 1.246 1.00 1.00 C ATOM 67 OG SER A 5 -12.838 -10.201 2.016 1.00 1.00 O ATOM 0 H SER A 5 -15.193 -7.938 -0.003 1.00 1.00 H new ATOM 0 HA SER A 5 -12.889 -7.628 1.532 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.691 -9.319 1.860 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.146 -10.169 0.427 1.00 1.00 H new ATOM 0 HG SER A 5 -13.215 -11.034 2.369 1.00 1.00 H new ATOM 73 N THR A 6 -12.253 -9.148 -1.354 1.00 1.00 N ATOM 74 CA THR A 6 -11.219 -9.429 -2.332 1.00 1.00 C ATOM 75 C THR A 6 -10.537 -8.137 -2.783 1.00 1.00 C ATOM 76 O THR A 6 -9.311 -8.073 -2.834 1.00 1.00 O ATOM 77 CB THR A 6 -11.864 -10.167 -3.512 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.813 -11.096 -3.022 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.826 -10.902 -4.361 1.00 1.00 C ATOM 0 H THR A 6 -13.166 -9.526 -1.606 1.00 1.00 H new ATOM 0 HA THR A 6 -10.444 -10.057 -1.892 1.00 1.00 H new ATOM 0 HB THR A 6 -12.349 -9.425 -4.146 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.228 -11.568 -3.774 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.325 -11.411 -5.186 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.108 -10.185 -4.759 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.304 -11.634 -3.745 1.00 1.00 H new ATOM 102 N VAL A 8 -10.309 -5.054 -1.271 1.00 1.00 N ATOM 103 CA VAL A 8 -9.508 -4.407 -0.243 1.00 1.00 C ATOM 104 C VAL A 8 -8.283 -5.258 0.099 1.00 1.00 C ATOM 105 O VAL A 8 -7.188 -4.719 0.231 1.00 1.00 O ATOM 106 CB VAL A 8 -10.358 -3.996 0.977 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.753 -5.161 1.891 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.614 -2.946 1.813 1.00 1.00 C ATOM 0 HA VAL A 8 -9.123 -3.467 -0.637 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.280 -3.590 0.562 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.348 -4.785 2.723 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.338 -5.886 1.325 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.854 -5.642 2.276 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.225 -2.665 2.671 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.668 -3.362 2.161 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.420 -2.065 1.201 1.00 1.00 H new ATOM 118 N LEU A 9 -8.436 -6.583 0.202 1.00 1.00 N ATOM 119 CA LEU A 9 -7.299 -7.473 0.416 1.00 1.00 C ATOM 120 C LEU A 9 -6.282 -7.313 -0.718 1.00 1.00 C ATOM 121 O LEU A 9 -5.088 -7.144 -0.469 1.00 1.00 O ATOM 122 CB LEU A 9 -7.774 -8.929 0.529 1.00 1.00 C ATOM 123 CG LEU A 9 -8.562 -9.216 1.820 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.275 -10.567 1.687 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.647 -9.254 3.051 1.00 1.00 C ATOM 0 H LEU A 9 -9.336 -7.058 0.140 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.811 -7.204 1.352 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.400 -9.167 -0.331 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.909 -9.590 0.486 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.283 -8.410 1.958 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.834 -10.775 2.599 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.961 -10.535 0.840 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.537 -11.353 1.527 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.242 -9.459 3.941 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.900 -10.038 2.925 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.147 -8.292 3.163 1.00 1.00 H new ATOM 137 N GLY A 10 -6.761 -7.350 -1.965 1.00 1.00 N ATOM 138 CA GLY A 10 -5.949 -7.147 -3.153 1.00 1.00 C ATOM 139 C GLY A 10 -5.170 -5.839 -3.058 1.00 1.00 C ATOM 140 O GLY A 10 -3.941 -5.841 -3.182 1.00 1.00 O ATOM 0 H GLY A 10 -7.744 -7.526 -2.173 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.257 -7.980 -3.273 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.587 -7.133 -4.037 1.00 1.00 H new ATOM 144 N LYS A 11 -5.886 -4.732 -2.816 1.00 1.00 N ATOM 145 CA LYS A 11 -5.267 -3.438 -2.585 1.00 1.00 C ATOM 146 C LYS A 11 -4.195 -3.558 -1.513 1.00 1.00 C ATOM 147 O LYS A 11 -3.026 -3.386 -1.825 1.00 1.00 O ATOM 148 CB LYS A 11 -6.281 -2.364 -2.169 1.00 1.00 C ATOM 149 CG LYS A 11 -6.995 -1.702 -3.353 1.00 1.00 C ATOM 150 CD LYS A 11 -7.416 -0.293 -2.913 1.00 1.00 C ATOM 151 CE LYS A 11 -8.054 0.498 -4.059 1.00 1.00 C ATOM 152 NZ LYS A 11 -8.232 1.917 -3.688 1.00 1.00 N ATOM 0 H LYS A 11 -6.905 -4.718 -2.777 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.825 -3.126 -3.531 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.025 -2.814 -1.512 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.768 -1.596 -1.590 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.334 -1.651 -4.219 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.866 -2.286 -3.650 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.122 -0.367 -2.086 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.545 0.246 -2.541 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.427 0.427 -4.948 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.020 0.061 -4.314 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -8.666 2.431 -4.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -8.849 1.983 -2.853 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.306 2.337 -3.468 1.00 1.00 H new ATOM 166 N LEU A 12 -4.572 -3.843 -0.266 1.00 1.00 N ATOM 167 CA LEU A 12 -3.643 -3.862 0.855 1.00 1.00 C ATOM 168 C LEU A 12 -2.399 -4.681 0.511 1.00 1.00 C ATOM 169 O LEU A 12 -1.284 -4.198 0.678 1.00 1.00 O ATOM 170 CB LEU A 12 -4.338 -4.395 2.117 1.00 1.00 C ATOM 171 CG LEU A 12 -5.409 -3.439 2.673 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.233 -4.176 3.735 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.793 -2.181 3.301 1.00 1.00 C ATOM 0 H LEU A 12 -5.533 -4.067 -0.009 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.318 -2.842 1.058 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.801 -5.355 1.890 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.588 -4.577 2.887 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.038 -3.122 1.841 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.994 -3.506 4.134 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.714 -5.044 3.285 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.577 -4.503 4.542 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.587 -1.537 3.679 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.137 -2.468 4.122 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.217 -1.643 2.548 1.00 1.00 H new ATOM 185 N SER A 13 -2.583 -5.893 -0.017 1.00 1.00 N ATOM 186 CA SER A 13 -1.482 -6.738 -0.453 1.00 1.00 C ATOM 187 C SER A 13 -0.545 -5.976 -1.400 1.00 1.00 C ATOM 188 O SER A 13 0.640 -5.797 -1.104 1.00 1.00 O ATOM 189 CB SER A 13 -2.050 -8.017 -1.089 1.00 1.00 C ATOM 190 OG SER A 13 -1.022 -8.939 -1.399 1.00 1.00 O ATOM 0 H SER A 13 -3.503 -6.312 -0.152 1.00 1.00 H new ATOM 0 HA SER A 13 -0.876 -7.026 0.406 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.762 -8.480 -0.406 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.598 -7.762 -1.996 1.00 1.00 H new ATOM 0 HG SER A 13 -1.414 -9.743 -1.800 1.00 1.00 H new ATOM 196 N GLN A 14 -1.056 -5.537 -2.556 1.00 1.00 N ATOM 197 CA GLN A 14 -0.216 -4.890 -3.556 1.00 1.00 C ATOM 198 C GLN A 14 0.381 -3.590 -3.015 1.00 1.00 C ATOM 199 O GLN A 14 1.586 -3.378 -3.088 1.00 1.00 O ATOM 200 CB GLN A 14 -1.011 -4.626 -4.838 1.00 1.00 C ATOM 201 CG GLN A 14 -1.386 -5.928 -5.558 1.00 1.00 C ATOM 202 CD GLN A 14 -1.952 -5.659 -6.949 1.00 1.00 C ATOM 203 OE1 GLN A 14 -1.577 -4.692 -7.607 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.847 -6.520 -7.422 1.00 1.00 N ATOM 0 H GLN A 14 -2.039 -5.619 -2.816 1.00 1.00 H new ATOM 0 HA GLN A 14 0.607 -5.565 -3.793 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -1.918 -4.072 -4.595 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.423 -3.998 -5.507 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.506 -6.565 -5.640 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.120 -6.473 -4.965 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -3.140 -7.315 -6.854 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.241 -6.386 -8.353 1.00 1.00 H new ATOM 213 N GLU A 15 -0.479 -2.717 -2.503 1.00 1.00 N ATOM 214 CA GLU A 15 -0.195 -1.381 -2.010 1.00 1.00 C ATOM 215 C GLU A 15 0.877 -1.431 -0.913 1.00 1.00 C ATOM 216 O GLU A 15 1.911 -0.771 -1.023 1.00 1.00 O ATOM 217 CB GLU A 15 -1.535 -0.773 -1.558 1.00 1.00 C ATOM 218 CG GLU A 15 -1.581 0.754 -1.473 1.00 1.00 C ATOM 219 CD GLU A 15 -3.020 1.227 -1.261 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.841 1.008 -2.183 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.284 1.777 -0.172 1.00 1.00 O ATOM 0 H GLU A 15 -1.469 -2.946 -2.417 1.00 1.00 H new ATOM 0 HA GLU A 15 0.229 -0.738 -2.781 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.312 -1.103 -2.247 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.784 -1.180 -0.578 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.952 1.099 -0.652 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.178 1.189 -2.388 1.00 1.00 H new ATOM 228 N LEU A 16 0.679 -2.253 0.121 1.00 1.00 N ATOM 229 CA LEU A 16 1.670 -2.395 1.181 1.00 1.00 C ATOM 230 C LEU A 16 2.954 -3.024 0.632 1.00 1.00 C ATOM 231 O LEU A 16 4.056 -2.612 0.996 1.00 1.00 O ATOM 232 CB LEU A 16 1.111 -3.185 2.373 1.00 1.00 C ATOM 233 CG LEU A 16 -0.105 -2.511 3.039 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.705 -3.466 4.076 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.264 -1.191 3.727 1.00 1.00 C ATOM 0 H LEU A 16 -0.156 -2.826 0.243 1.00 1.00 H new ATOM 0 HA LEU A 16 1.917 -1.400 1.552 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.825 -4.182 2.037 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.898 -3.313 3.116 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.827 -2.285 2.254 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.566 -2.994 4.550 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -1.021 -4.386 3.584 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.044 -3.698 4.833 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.626 -0.756 4.181 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.010 -1.379 4.499 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.671 -0.498 2.991 1.00 1.00 H new ATOM 247 N HIS A 17 2.856 -4.007 -0.270 1.00 1.00 N ATOM 248 CA HIS A 17 4.070 -4.538 -0.875 1.00 1.00 C ATOM 249 C HIS A 17 4.818 -3.450 -1.661 1.00 1.00 C ATOM 250 O HIS A 17 6.045 -3.393 -1.622 1.00 1.00 O ATOM 251 CB HIS A 17 3.776 -5.774 -1.729 1.00 1.00 C ATOM 252 CG HIS A 17 5.034 -6.468 -2.195 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.244 -6.496 -1.521 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.174 -7.192 -3.347 1.00 1.00 C ATOM 255 CE1 HIS A 17 7.106 -7.218 -2.258 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.478 -7.653 -3.369 1.00 1.00 N ATOM 0 H HIS A 17 1.984 -4.433 -0.584 1.00 1.00 H new ATOM 0 HA HIS A 17 4.731 -4.864 -0.072 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.171 -6.474 -1.153 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.185 -5.480 -2.596 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.414 -7.369 -4.094 1.00 1.00 H new ATOM 0 HE1 HIS A 17 8.136 -7.417 -2.001 1.00 1.00 H new ATOM 0 HE2 HIS A 17 6.895 -8.226 -4.103 1.00 1.00 H new ATOM 264 N LYS A 18 4.094 -2.582 -2.369 1.00 1.00 N ATOM 265 CA LYS A 18 4.680 -1.466 -3.093 1.00 1.00 C ATOM 266 C LYS A 18 5.358 -0.503 -2.116 1.00 1.00 C ATOM 267 O LYS A 18 6.508 -0.127 -2.341 1.00 1.00 O ATOM 268 CB LYS A 18 3.630 -0.776 -3.974 1.00 1.00 C ATOM 269 CG LYS A 18 3.299 -1.645 -5.196 1.00 1.00 C ATOM 270 CD LYS A 18 2.031 -1.126 -5.889 1.00 1.00 C ATOM 271 CE LYS A 18 1.588 -2.016 -7.061 1.00 1.00 C ATOM 272 NZ LYS A 18 2.545 -1.998 -8.187 1.00 1.00 N ATOM 0 H LYS A 18 3.079 -2.639 -2.453 1.00 1.00 H new ATOM 0 HA LYS A 18 5.452 -1.839 -3.767 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.725 -0.592 -3.395 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.002 0.195 -4.301 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.135 -1.634 -5.896 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.155 -2.680 -4.887 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.223 -1.064 -5.160 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.210 -0.114 -6.254 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.468 -3.040 -6.708 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.612 -1.684 -7.414 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.197 -2.615 -8.949 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.642 -1.026 -8.545 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.471 -2.340 -7.861 1.00 1.00 H new ATOM 286 N LEU A 19 4.684 -0.145 -1.018 1.00 1.00 N ATOM 287 CA LEU A 19 5.266 0.647 0.066 1.00 1.00 C ATOM 288 C LEU A 19 6.653 0.116 0.444 1.00 1.00 C ATOM 289 O LEU A 19 7.597 0.897 0.537 1.00 1.00 O ATOM 290 CB LEU A 19 4.298 0.691 1.262 1.00 1.00 C ATOM 291 CG LEU A 19 4.884 1.215 2.584 1.00 1.00 C ATOM 292 CD1 LEU A 19 5.333 2.672 2.475 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.823 1.093 3.684 1.00 1.00 C ATOM 0 H LEU A 19 3.710 -0.400 -0.857 1.00 1.00 H new ATOM 0 HA LEU A 19 5.411 1.673 -0.272 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.446 1.316 0.992 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.914 -0.315 1.431 1.00 1.00 H new ATOM 0 HG LEU A 19 5.762 0.615 2.824 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.740 3.000 3.432 1.00 1.00 H new ATOM 0 HD12 LEU A 19 6.100 2.760 1.705 1.00 1.00 H new ATOM 0 HD13 LEU A 19 4.480 3.297 2.210 1.00 1.00 H new ATOM 0 HD21 LEU A 19 4.230 1.462 4.625 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.947 1.682 3.412 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.536 0.048 3.798 1.00 1.00 H new