USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 132 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 101:sc= 0.0783 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0492 USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= 0.0849 (180deg=-2.18!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.975 K(o=0.98,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 1.12 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.085 -6.662 -2.126 1.00 1.00 N ATOM 44 CA LEU A 4 -15.425 -5.552 -1.442 1.00 1.00 C ATOM 45 C LEU A 4 -14.261 -6.048 -0.585 1.00 1.00 C ATOM 46 O LEU A 4 -13.149 -5.554 -0.734 1.00 1.00 O ATOM 47 CB LEU A 4 -16.435 -4.764 -0.589 1.00 1.00 C ATOM 48 CG LEU A 4 -17.148 -3.617 -1.331 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.198 -2.442 -1.604 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.822 -4.075 -2.631 1.00 1.00 C ATOM 0 HA LEU A 4 -15.019 -4.882 -2.200 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.187 -5.456 -0.209 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.916 -4.352 0.276 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.938 -3.275 -0.662 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.737 -1.653 -2.129 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.817 -2.055 -0.659 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.365 -2.783 -2.219 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.307 -3.224 -3.109 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.071 -4.489 -3.304 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.567 -4.838 -2.405 1.00 1.00 H new ATOM 62 N SER A 5 -14.501 -7.025 0.291 1.00 1.00 N ATOM 63 CA SER A 5 -13.495 -7.595 1.171 1.00 1.00 C ATOM 64 C SER A 5 -12.247 -8.017 0.388 1.00 1.00 C ATOM 65 O SER A 5 -11.144 -7.546 0.658 1.00 1.00 O ATOM 66 CB SER A 5 -14.134 -8.771 1.922 1.00 1.00 C ATOM 67 OG SER A 5 -15.496 -8.467 2.183 1.00 1.00 O ATOM 0 H SER A 5 -15.422 -7.447 0.406 1.00 1.00 H new ATOM 0 HA SER A 5 -13.157 -6.850 1.891 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.059 -9.682 1.329 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.603 -8.954 2.856 1.00 1.00 H new ATOM 0 HG SER A 5 -16.065 -8.928 1.532 1.00 1.00 H new ATOM 73 N THR A 6 -12.427 -8.896 -0.600 1.00 1.00 N ATOM 74 CA THR A 6 -11.347 -9.394 -1.435 1.00 1.00 C ATOM 75 C THR A 6 -10.628 -8.231 -2.119 1.00 1.00 C ATOM 76 O THR A 6 -9.402 -8.153 -2.087 1.00 1.00 O ATOM 77 CB THR A 6 -11.943 -10.376 -2.450 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.900 -11.183 -1.790 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.870 -11.261 -3.091 1.00 1.00 C ATOM 0 H THR A 6 -13.340 -9.283 -0.841 1.00 1.00 H new ATOM 0 HA THR A 6 -10.602 -9.915 -0.833 1.00 1.00 H new ATOM 0 HB THR A 6 -12.409 -9.803 -3.251 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.291 -11.815 -2.429 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.337 -11.941 -3.803 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.144 -10.635 -3.610 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.364 -11.838 -2.317 1.00 1.00 H new ATOM 102 N VAL A 8 -10.505 -4.893 -1.367 1.00 1.00 N ATOM 103 CA VAL A 8 -9.786 -4.014 -0.459 1.00 1.00 C ATOM 104 C VAL A 8 -8.573 -4.732 0.135 1.00 1.00 C ATOM 105 O VAL A 8 -7.501 -4.139 0.201 1.00 1.00 O ATOM 106 CB VAL A 8 -10.724 -3.370 0.582 1.00 1.00 C ATOM 107 CG1 VAL A 8 -11.148 -4.315 1.712 1.00 1.00 C ATOM 108 CG2 VAL A 8 -10.061 -2.132 1.197 1.00 1.00 C ATOM 0 HA VAL A 8 -9.388 -3.170 -1.023 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.627 -3.102 0.034 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.806 -3.786 2.401 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.676 -5.171 1.292 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.264 -4.661 2.248 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.733 -1.686 1.930 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -9.131 -2.422 1.686 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.847 -1.406 0.412 1.00 1.00 H new ATOM 118 N LEU A 9 -8.703 -6.006 0.525 1.00 1.00 N ATOM 119 CA LEU A 9 -7.557 -6.783 0.990 1.00 1.00 C ATOM 120 C LEU A 9 -6.473 -6.833 -0.089 1.00 1.00 C ATOM 121 O LEU A 9 -5.308 -6.535 0.185 1.00 1.00 O ATOM 122 CB LEU A 9 -7.992 -8.203 1.386 1.00 1.00 C ATOM 123 CG LEU A 9 -8.810 -8.262 2.689 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.485 -9.634 2.804 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.928 -8.041 3.924 1.00 1.00 C ATOM 0 H LEU A 9 -9.587 -6.515 0.527 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.143 -6.294 1.872 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.584 -8.630 0.577 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.105 -8.827 1.496 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.554 -7.466 2.651 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -10.065 -9.678 3.726 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.147 -9.786 1.951 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.724 -10.414 2.816 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.542 -8.090 4.823 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.161 -8.814 3.966 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.453 -7.062 3.862 1.00 1.00 H new ATOM 137 N GLY A 10 -6.866 -7.204 -1.312 1.00 1.00 N ATOM 138 CA GLY A 10 -5.972 -7.259 -2.456 1.00 1.00 C ATOM 139 C GLY A 10 -5.225 -5.940 -2.624 1.00 1.00 C ATOM 140 O GLY A 10 -3.991 -5.907 -2.596 1.00 1.00 O ATOM 0 H GLY A 10 -7.825 -7.476 -1.530 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.258 -8.072 -2.326 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.543 -7.476 -3.359 1.00 1.00 H new ATOM 144 N LYS A 11 -5.983 -4.843 -2.742 1.00 1.00 N ATOM 145 CA LYS A 11 -5.405 -3.515 -2.838 1.00 1.00 C ATOM 146 C LYS A 11 -4.465 -3.266 -1.671 1.00 1.00 C ATOM 147 O LYS A 11 -3.288 -3.081 -1.919 1.00 1.00 O ATOM 148 CB LYS A 11 -6.457 -2.398 -2.934 1.00 1.00 C ATOM 149 CG LYS A 11 -7.113 -2.366 -4.324 1.00 1.00 C ATOM 150 CD LYS A 11 -7.779 -1.024 -4.661 1.00 1.00 C ATOM 151 CE LYS A 11 -6.811 0.014 -5.268 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.893 0.633 -4.282 1.00 1.00 N ATOM 0 H LYS A 11 -7.002 -4.859 -2.773 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.844 -3.485 -3.772 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.222 -2.549 -2.172 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.988 -1.436 -2.729 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.357 -2.586 -5.078 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.860 -3.157 -4.382 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.595 -1.199 -5.362 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.220 -0.610 -3.755 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.220 -0.468 -6.047 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.393 0.800 -5.750 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.818 1.653 -4.470 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -6.263 0.484 -3.322 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -4.952 0.197 -4.362 1.00 1.00 H new ATOM 166 N LEU A 12 -4.945 -3.241 -0.426 1.00 1.00 N ATOM 167 CA LEU A 12 -4.109 -2.957 0.736 1.00 1.00 C ATOM 168 C LEU A 12 -2.795 -3.738 0.676 1.00 1.00 C ATOM 169 O LEU A 12 -1.725 -3.147 0.808 1.00 1.00 O ATOM 170 CB LEU A 12 -4.868 -3.257 2.037 1.00 1.00 C ATOM 171 CG LEU A 12 -5.991 -2.251 2.346 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.851 -2.807 3.486 1.00 1.00 C ATOM 173 CD2 LEU A 12 -5.438 -0.880 2.758 1.00 1.00 C ATOM 0 H LEU A 12 -5.923 -3.417 -0.198 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.864 -1.895 0.722 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.296 -4.258 1.975 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -4.161 -3.264 2.866 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.581 -2.114 1.440 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.651 -2.103 3.715 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.283 -3.761 3.184 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -6.232 -2.953 4.371 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.265 -0.202 2.967 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.824 -0.989 3.652 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.831 -0.474 1.948 1.00 1.00 H new ATOM 185 N SER A 13 -2.874 -5.049 0.435 1.00 1.00 N ATOM 186 CA SER A 13 -1.702 -5.904 0.309 1.00 1.00 C ATOM 187 C SER A 13 -0.736 -5.360 -0.756 1.00 1.00 C ATOM 188 O SER A 13 0.421 -5.047 -0.465 1.00 1.00 O ATOM 189 CB SER A 13 -2.145 -7.342 -0.001 1.00 1.00 C ATOM 190 OG SER A 13 -1.029 -8.214 -0.014 1.00 1.00 O ATOM 0 H SER A 13 -3.758 -5.545 0.322 1.00 1.00 H new ATOM 0 HA SER A 13 -1.158 -5.910 1.254 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.866 -7.676 0.746 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.649 -7.373 -0.967 1.00 1.00 H new ATOM 0 HG SER A 13 -1.329 -9.126 -0.211 1.00 1.00 H new ATOM 196 N GLN A 14 -1.204 -5.219 -2.001 1.00 1.00 N ATOM 197 CA GLN A 14 -0.359 -4.744 -3.090 1.00 1.00 C ATOM 198 C GLN A 14 0.194 -3.346 -2.781 1.00 1.00 C ATOM 199 O GLN A 14 1.399 -3.113 -2.857 1.00 1.00 O ATOM 200 CB GLN A 14 -1.144 -4.771 -4.408 1.00 1.00 C ATOM 201 CG GLN A 14 -1.498 -6.206 -4.822 1.00 1.00 C ATOM 202 CD GLN A 14 -2.344 -6.216 -6.091 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.563 -6.352 -6.034 1.00 1.00 O ATOM 204 NE2 GLN A 14 -1.713 -6.064 -7.252 1.00 1.00 N ATOM 0 H GLN A 14 -2.164 -5.428 -2.275 1.00 1.00 H new ATOM 0 HA GLN A 14 0.498 -5.409 -3.195 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.058 -4.186 -4.301 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.554 -4.299 -5.194 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.584 -6.777 -4.986 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.041 -6.698 -4.015 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -0.699 -5.953 -7.271 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -2.243 -6.058 -8.124 1.00 1.00 H new ATOM 213 N GLU A 15 -0.704 -2.429 -2.431 1.00 1.00 N ATOM 214 CA GLU A 15 -0.463 -1.032 -2.146 1.00 1.00 C ATOM 215 C GLU A 15 0.631 -0.884 -1.088 1.00 1.00 C ATOM 216 O GLU A 15 1.624 -0.203 -1.335 1.00 1.00 O ATOM 217 CB GLU A 15 -1.775 -0.357 -1.714 1.00 1.00 C ATOM 218 CG GLU A 15 -1.875 1.121 -2.115 1.00 1.00 C ATOM 219 CD GLU A 15 -2.348 1.317 -3.550 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.440 0.797 -3.887 1.00 1.00 O ATOM 221 OE2 GLU A 15 -1.619 2.012 -4.291 1.00 1.00 O ATOM 0 H GLU A 15 -1.691 -2.669 -2.334 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.109 -0.532 -3.048 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.613 -0.900 -2.152 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.874 -0.437 -0.631 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -2.562 1.630 -1.439 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -0.900 1.592 -1.992 1.00 1.00 H new ATOM 228 N LEU A 16 0.491 -1.543 0.068 1.00 1.00 N ATOM 229 CA LEU A 16 1.517 -1.483 1.100 1.00 1.00 C ATOM 230 C LEU A 16 2.816 -2.130 0.610 1.00 1.00 C ATOM 231 O LEU A 16 3.904 -1.603 0.861 1.00 1.00 O ATOM 232 CB LEU A 16 1.008 -1.986 2.465 1.00 1.00 C ATOM 233 CG LEU A 16 0.856 -3.505 2.655 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.153 -4.169 3.139 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.225 -3.787 3.705 1.00 1.00 C ATOM 0 H LEU A 16 -0.318 -2.118 0.306 1.00 1.00 H new ATOM 0 HA LEU A 16 1.764 -0.438 1.289 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.688 -1.618 3.233 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.038 -1.526 2.652 1.00 1.00 H new ATOM 0 HG LEU A 16 0.591 -3.917 1.681 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.991 -5.240 3.257 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.943 -4.000 2.408 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.447 -3.739 4.097 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.331 -4.864 3.838 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.061 -3.331 4.653 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.174 -3.367 3.372 1.00 1.00 H new ATOM 247 N HIS A 17 2.715 -3.259 -0.106 1.00 1.00 N ATOM 248 CA HIS A 17 3.893 -3.981 -0.562 1.00 1.00 C ATOM 249 C HIS A 17 4.703 -3.164 -1.573 1.00 1.00 C ATOM 250 O HIS A 17 5.926 -3.288 -1.584 1.00 1.00 O ATOM 251 CB HIS A 17 3.530 -5.364 -1.111 1.00 1.00 C ATOM 252 CG HIS A 17 4.712 -6.302 -1.247 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.054 -5.951 -1.292 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.638 -7.666 -1.272 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.777 -7.082 -1.346 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.938 -8.139 -1.338 1.00 1.00 N ATOM 0 H HIS A 17 1.828 -3.684 -0.377 1.00 1.00 H new ATOM 0 HA HIS A 17 4.531 -4.137 0.308 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.790 -5.821 -0.455 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.060 -5.244 -2.087 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.426 -5.001 -1.285 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.738 -8.262 -1.245 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.855 -7.136 -1.389 1.00 1.00 H new ATOM 265 N LYS A 18 4.056 -2.369 -2.429 1.00 1.00 N ATOM 266 CA LYS A 18 4.778 -1.477 -3.334 1.00 1.00 C ATOM 267 C LYS A 18 5.194 -0.183 -2.617 1.00 1.00 C ATOM 268 O LYS A 18 6.314 0.289 -2.808 1.00 1.00 O ATOM 269 CB LYS A 18 4.034 -1.276 -4.664 1.00 1.00 C ATOM 270 CG LYS A 18 2.612 -0.718 -4.559 1.00 1.00 C ATOM 271 CD LYS A 18 2.552 0.787 -4.830 1.00 1.00 C ATOM 272 CE LYS A 18 1.115 1.241 -4.561 1.00 1.00 C ATOM 273 NZ LYS A 18 0.794 2.611 -5.003 1.00 1.00 N ATOM 0 H LYS A 18 3.040 -2.326 -2.513 1.00 1.00 H new ATOM 0 HA LYS A 18 5.713 -1.956 -3.625 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.622 -0.603 -5.288 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.990 -2.234 -5.181 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.968 -1.238 -5.268 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.218 -0.921 -3.563 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.251 1.321 -4.186 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.837 1.004 -5.859 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.434 0.548 -5.056 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.923 1.168 -3.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.165 2.862 -4.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.479 3.278 -4.593 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.842 2.661 -6.041 1.00 1.00 H new ATOM 287 N LEU A 19 4.329 0.372 -1.758 1.00 1.00 N ATOM 288 CA LEU A 19 4.633 1.561 -0.964 1.00 1.00 C ATOM 289 C LEU A 19 5.962 1.395 -0.230 1.00 1.00 C ATOM 290 O LEU A 19 6.840 2.246 -0.346 1.00 1.00 O ATOM 291 CB LEU A 19 3.493 1.848 0.024 1.00 1.00 C ATOM 292 CG LEU A 19 3.774 2.990 1.016 1.00 1.00 C ATOM 293 CD1 LEU A 19 3.995 4.330 0.305 1.00 1.00 C ATOM 294 CD2 LEU A 19 2.593 3.111 1.987 1.00 1.00 C ATOM 0 H LEU A 19 3.392 0.003 -1.596 1.00 1.00 H new ATOM 0 HA LEU A 19 4.726 2.413 -1.637 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.593 2.089 -0.541 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.282 0.939 0.588 1.00 1.00 H new ATOM 0 HG LEU A 19 4.691 2.751 1.555 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.190 5.107 1.045 1.00 1.00 H new ATOM 0 HD12 LEU A 19 4.848 4.248 -0.369 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.104 4.589 -0.267 1.00 1.00 H new ATOM 0 HD21 LEU A 19 2.784 3.918 2.694 1.00 1.00 H new ATOM 0 HD22 LEU A 19 1.683 3.326 1.428 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.472 2.174 2.531 1.00 1.00 H new