USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=4 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 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0.789 (180deg=-0.164) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.191 -7.117 -2.018 1.00 1.00 N ATOM 44 CA LEU A 4 -15.447 -6.089 -1.296 1.00 1.00 C ATOM 45 C LEU A 4 -14.250 -6.662 -0.526 1.00 1.00 C ATOM 46 O LEU A 4 -13.167 -6.086 -0.557 1.00 1.00 O ATOM 47 CB LEU A 4 -16.392 -5.288 -0.379 1.00 1.00 C ATOM 48 CG LEU A 4 -16.322 -3.763 -0.576 1.00 1.00 C ATOM 49 CD1 LEU A 4 -14.913 -3.203 -0.347 1.00 1.00 C ATOM 50 CD2 LEU A 4 -16.862 -3.336 -1.948 1.00 1.00 C ATOM 0 HA LEU A 4 -15.027 -5.405 -2.034 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.416 -5.619 -0.554 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -16.155 -5.520 0.659 1.00 1.00 H new ATOM 0 HG LEU A 4 -16.969 -3.332 0.188 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -14.921 -2.124 -0.499 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -14.595 -3.423 0.672 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.220 -3.663 -1.051 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -16.794 -2.252 -2.045 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.273 -3.808 -2.734 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -17.904 -3.644 -2.041 1.00 1.00 H new ATOM 62 N SER A 5 -14.432 -7.812 0.133 1.00 1.00 N ATOM 63 CA SER A 5 -13.352 -8.518 0.817 1.00 1.00 C ATOM 64 C SER A 5 -12.181 -8.796 -0.140 1.00 1.00 C ATOM 65 O SER A 5 -11.042 -8.421 0.130 1.00 1.00 O ATOM 66 CB SER A 5 -13.897 -9.808 1.447 1.00 1.00 C ATOM 67 OG SER A 5 -12.890 -10.472 2.184 1.00 1.00 O ATOM 0 H SER A 5 -15.337 -8.277 0.205 1.00 1.00 H new ATOM 0 HA SER A 5 -12.961 -7.887 1.616 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.737 -9.572 2.101 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.277 -10.467 0.666 1.00 1.00 H new ATOM 0 HG SER A 5 -13.259 -11.290 2.578 1.00 1.00 H new ATOM 73 N THR A 6 -12.468 -9.426 -1.282 1.00 1.00 N ATOM 74 CA THR A 6 -11.474 -9.688 -2.315 1.00 1.00 C ATOM 75 C THR A 6 -10.836 -8.375 -2.770 1.00 1.00 C ATOM 76 O THR A 6 -9.613 -8.286 -2.857 1.00 1.00 O ATOM 77 CB THR A 6 -12.124 -10.482 -3.464 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.147 -11.849 -3.116 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.434 -10.326 -4.822 1.00 1.00 C ATOM 0 H THR A 6 -13.401 -9.768 -1.513 1.00 1.00 H new ATOM 0 HA THR A 6 -10.665 -10.304 -1.921 1.00 1.00 H new ATOM 0 HB THR A 6 -13.126 -10.071 -3.588 1.00 1.00 H new ATOM 0 HG1 THR A 6 -12.561 -12.364 -3.840 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.961 -10.920 -5.568 1.00 1.00 H new ATOM 0 HG22 THR A 6 -11.447 -9.277 -5.118 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.402 -10.669 -4.747 1.00 1.00 H new ATOM 102 N VAL A 8 -10.521 -5.369 -1.209 1.00 1.00 N ATOM 103 CA VAL A 8 -9.654 -4.786 -0.197 1.00 1.00 C ATOM 104 C VAL A 8 -8.417 -5.659 0.032 1.00 1.00 C ATOM 105 O VAL A 8 -7.322 -5.123 0.167 1.00 1.00 O ATOM 106 CB VAL A 8 -10.422 -4.413 1.086 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.803 -5.617 1.950 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.602 -3.431 1.933 1.00 1.00 C ATOM 0 HA VAL A 8 -9.279 -3.833 -0.571 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.351 -3.952 0.749 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.340 -5.275 2.834 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.440 -6.290 1.376 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.900 -6.146 2.256 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.158 -3.177 2.836 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.654 -3.892 2.208 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.411 -2.525 1.357 1.00 1.00 H new ATOM 118 N LEU A 9 -8.555 -6.990 0.039 1.00 1.00 N ATOM 119 CA LEU A 9 -7.401 -7.882 0.130 1.00 1.00 C ATOM 120 C LEU A 9 -6.433 -7.633 -1.031 1.00 1.00 C ATOM 121 O LEU A 9 -5.230 -7.483 -0.815 1.00 1.00 O ATOM 122 CB LEU A 9 -7.852 -9.350 0.164 1.00 1.00 C ATOM 123 CG LEU A 9 -8.494 -9.758 1.502 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.244 -11.083 1.323 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.443 -9.929 2.607 1.00 1.00 C ATOM 0 H LEU A 9 -9.454 -7.469 -0.017 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.875 -7.669 1.060 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.566 -9.522 -0.641 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.992 -9.992 -0.029 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.179 -8.964 1.799 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.700 -11.374 2.270 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.021 -10.962 0.568 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.545 -11.856 1.004 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -7.935 -10.217 3.536 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.733 -10.704 2.317 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.913 -8.988 2.754 1.00 1.00 H new ATOM 137 N GLY A 10 -6.951 -7.578 -2.261 1.00 1.00 N ATOM 138 CA GLY A 10 -6.164 -7.290 -3.451 1.00 1.00 C ATOM 139 C GLY A 10 -5.403 -5.975 -3.287 1.00 1.00 C ATOM 140 O GLY A 10 -4.175 -5.946 -3.408 1.00 1.00 O ATOM 0 H GLY A 10 -7.940 -7.735 -2.455 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.461 -8.103 -3.634 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.818 -7.232 -4.321 1.00 1.00 H new ATOM 144 N LYS A 11 -6.142 -4.903 -2.974 1.00 1.00 N ATOM 145 CA LYS A 11 -5.576 -3.599 -2.658 1.00 1.00 C ATOM 146 C LYS A 11 -4.443 -3.761 -1.651 1.00 1.00 C ATOM 147 O LYS A 11 -3.309 -3.440 -1.976 1.00 1.00 O ATOM 148 CB LYS A 11 -6.674 -2.633 -2.175 1.00 1.00 C ATOM 149 CG LYS A 11 -6.173 -1.482 -1.281 1.00 1.00 C ATOM 150 CD LYS A 11 -7.258 -0.401 -1.154 1.00 1.00 C ATOM 151 CE LYS A 11 -7.245 0.340 0.194 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.918 0.866 0.574 1.00 1.00 N ATOM 0 H LYS A 11 -7.161 -4.924 -2.934 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.150 -3.154 -3.557 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.173 -2.208 -3.046 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.423 -3.202 -1.625 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -5.913 -1.865 -0.294 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -5.266 -1.050 -1.705 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -7.130 0.324 -1.957 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.235 -0.863 -1.294 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.954 1.167 0.150 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.593 -0.338 0.974 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -6.020 1.519 1.377 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.297 0.077 0.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.501 1.373 -0.233 1.00 1.00 H new ATOM 166 N LEU A 12 -4.734 -4.256 -0.447 1.00 1.00 N ATOM 167 CA LEU A 12 -3.752 -4.378 0.620 1.00 1.00 C ATOM 168 C LEU A 12 -2.511 -5.121 0.131 1.00 1.00 C ATOM 169 O LEU A 12 -1.398 -4.651 0.339 1.00 1.00 O ATOM 170 CB LEU A 12 -4.368 -5.074 1.841 1.00 1.00 C ATOM 171 CG LEU A 12 -5.382 -4.193 2.591 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.200 -5.070 3.545 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.689 -3.085 3.397 1.00 1.00 C ATOM 0 H LEU A 12 -5.664 -4.584 -0.188 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.444 -3.377 0.921 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.861 -5.991 1.518 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.572 -5.365 2.526 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.028 -3.719 1.852 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.921 -4.452 4.080 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.729 -5.833 2.974 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.532 -5.550 4.260 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.440 -2.485 3.912 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.018 -3.533 4.130 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.116 -2.448 2.723 1.00 1.00 H new ATOM 185 N SER A 13 -2.688 -6.263 -0.537 1.00 1.00 N ATOM 186 CA SER A 13 -1.575 -7.035 -1.071 1.00 1.00 C ATOM 187 C SER A 13 -0.678 -6.154 -1.952 1.00 1.00 C ATOM 188 O SER A 13 0.510 -5.981 -1.666 1.00 1.00 O ATOM 189 CB SER A 13 -2.117 -8.256 -1.828 1.00 1.00 C ATOM 190 OG SER A 13 -1.062 -9.112 -2.220 1.00 1.00 O ATOM 0 H SER A 13 -3.604 -6.673 -0.720 1.00 1.00 H new ATOM 0 HA SER A 13 -0.952 -7.396 -0.253 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.817 -8.801 -1.195 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.671 -7.928 -2.707 1.00 1.00 H new ATOM 0 HG SER A 13 -1.428 -9.884 -2.699 1.00 1.00 H new ATOM 196 N GLN A 14 -1.246 -5.582 -3.018 1.00 1.00 N ATOM 197 CA GLN A 14 -0.481 -4.788 -3.972 1.00 1.00 C ATOM 198 C GLN A 14 0.137 -3.567 -3.286 1.00 1.00 C ATOM 199 O GLN A 14 1.335 -3.319 -3.395 1.00 1.00 O ATOM 200 CB GLN A 14 -1.387 -4.364 -5.135 1.00 1.00 C ATOM 201 CG GLN A 14 -1.853 -5.573 -5.957 1.00 1.00 C ATOM 202 CD GLN A 14 -2.736 -5.144 -7.126 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.655 -4.349 -6.962 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.467 -5.656 -8.324 1.00 1.00 N ATOM 0 H GLN A 14 -2.239 -5.657 -3.239 1.00 1.00 H new ATOM 0 HA GLN A 14 0.334 -5.395 -4.366 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.255 -3.832 -4.746 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.850 -3.669 -5.781 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.986 -6.115 -6.334 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.404 -6.260 -5.316 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.697 -6.316 -8.435 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.031 -5.389 -9.131 1.00 1.00 H new ATOM 213 N GLU A 15 -0.702 -2.810 -2.586 1.00 1.00 N ATOM 214 CA GLU A 15 -0.394 -1.573 -1.891 1.00 1.00 C ATOM 215 C GLU A 15 0.751 -1.781 -0.900 1.00 1.00 C ATOM 216 O GLU A 15 1.772 -1.102 -0.983 1.00 1.00 O ATOM 217 CB GLU A 15 -1.692 -1.112 -1.219 1.00 1.00 C ATOM 218 CG GLU A 15 -1.681 0.268 -0.565 1.00 1.00 C ATOM 219 CD GLU A 15 -3.090 0.566 -0.080 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.591 -0.189 0.785 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.748 1.479 -0.627 1.00 1.00 O ATOM 0 H GLU A 15 -1.684 -3.067 -2.485 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.045 -0.800 -2.575 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.485 -1.126 -1.967 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.959 -1.846 -0.458 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.978 0.290 0.268 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.355 1.025 -1.278 1.00 1.00 H new ATOM 228 N LEU A 16 0.610 -2.734 0.024 1.00 1.00 N ATOM 229 CA LEU A 16 1.644 -3.022 1.007 1.00 1.00 C ATOM 230 C LEU A 16 2.909 -3.522 0.309 1.00 1.00 C ATOM 231 O LEU A 16 4.010 -3.082 0.645 1.00 1.00 O ATOM 232 CB LEU A 16 1.149 -4.027 2.057 1.00 1.00 C ATOM 233 CG LEU A 16 -0.019 -3.496 2.910 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.586 -4.645 3.752 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.415 -2.357 3.842 1.00 1.00 C ATOM 0 H LEU A 16 -0.220 -3.321 0.108 1.00 1.00 H new ATOM 0 HA LEU A 16 1.886 -2.099 1.535 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.835 -4.942 1.554 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.977 -4.293 2.714 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.774 -3.100 2.231 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.413 -4.277 4.359 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -0.943 -5.437 3.094 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.195 -5.039 4.403 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.442 -2.016 4.423 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.192 -2.716 4.518 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.804 -1.530 3.249 1.00 1.00 H new ATOM 247 N HIS A 17 2.772 -4.417 -0.678 1.00 1.00 N ATOM 248 CA HIS A 17 3.929 -4.895 -1.423 1.00 1.00 C ATOM 249 C HIS A 17 4.681 -3.734 -2.086 1.00 1.00 C ATOM 250 O HIS A 17 5.910 -3.711 -2.086 1.00 1.00 O ATOM 251 CB HIS A 17 3.531 -5.956 -2.453 1.00 1.00 C ATOM 252 CG HIS A 17 4.730 -6.476 -3.208 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.926 -6.881 -2.639 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.887 -6.470 -4.567 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.792 -7.125 -3.639 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.181 -6.888 -4.817 1.00 1.00 N ATOM 0 H HIS A 17 1.881 -4.817 -0.972 1.00 1.00 H new ATOM 0 HA HIS A 17 4.606 -5.366 -0.710 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.031 -6.783 -1.949 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.814 -5.531 -3.156 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.145 -6.193 -5.301 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.812 -7.457 -3.518 1.00 1.00 H new ATOM 0 HE2 HIS A 17 6.603 -6.999 -5.739 1.00 1.00 H new ATOM 264 N LYS A 18 3.947 -2.782 -2.659 1.00 1.00 N ATOM 265 CA LYS A 18 4.506 -1.589 -3.269 1.00 1.00 C ATOM 266 C LYS A 18 5.167 -0.714 -2.196 1.00 1.00 C ATOM 267 O LYS A 18 6.277 -0.220 -2.392 1.00 1.00 O ATOM 268 CB LYS A 18 3.387 -0.872 -4.038 1.00 1.00 C ATOM 269 CG LYS A 18 3.867 0.356 -4.818 1.00 1.00 C ATOM 270 CD LYS A 18 2.734 0.820 -5.751 1.00 1.00 C ATOM 271 CE LYS A 18 3.086 2.105 -6.510 1.00 1.00 C ATOM 272 NZ LYS A 18 3.074 3.289 -5.628 1.00 1.00 N ATOM 0 H LYS A 18 2.929 -2.824 -2.710 1.00 1.00 H new ATOM 0 HA LYS A 18 5.293 -1.837 -3.982 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.926 -1.575 -4.732 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.613 -0.565 -3.334 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.143 1.156 -4.131 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.758 0.112 -5.397 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.511 0.029 -6.467 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.830 0.984 -5.165 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.072 2.000 -6.963 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.376 2.252 -7.324 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.317 4.136 -6.180 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.126 3.405 -5.215 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.770 3.161 -4.866 1.00 1.00 H new ATOM 286 N LEU A 19 4.491 -0.524 -1.060 1.00 1.00 N ATOM 287 CA LEU A 19 4.985 0.273 0.053 1.00 1.00 C ATOM 288 C LEU A 19 6.344 -0.244 0.524 1.00 1.00 C ATOM 289 O LEU A 19 7.299 0.525 0.585 1.00 1.00 O ATOM 290 CB LEU A 19 3.950 0.293 1.188 1.00 1.00 C ATOM 291 CG LEU A 19 4.384 1.101 2.423 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.623 2.580 2.093 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.295 0.989 3.496 1.00 1.00 C ATOM 0 H LEU A 19 3.570 -0.929 -0.890 1.00 1.00 H new ATOM 0 HA LEU A 19 5.131 1.301 -0.279 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.017 0.707 0.806 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.742 -0.733 1.493 1.00 1.00 H new ATOM 0 HG LEU A 19 5.327 0.689 2.781 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.927 3.110 2.996 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.408 2.663 1.341 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.703 3.020 1.707 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.592 1.558 4.377 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.358 1.386 3.106 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.160 -0.058 3.769 1.00 1.00 H new