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= 0.129 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0355 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= 1 K(o=1,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.288 -6.139 -1.801 1.00 1.00 N ATOM 44 CA LEU A 4 -15.513 -5.234 -0.970 1.00 1.00 C ATOM 45 C LEU A 4 -14.331 -5.951 -0.322 1.00 1.00 C ATOM 46 O LEU A 4 -13.236 -5.399 -0.329 1.00 1.00 O ATOM 47 CB LEU A 4 -16.407 -4.570 0.091 1.00 1.00 C ATOM 48 CG LEU A 4 -17.041 -3.239 -0.354 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.001 -2.111 -0.436 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.804 -3.357 -1.679 1.00 1.00 C ATOM 0 HA LEU A 4 -15.110 -4.451 -1.612 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.202 -5.264 0.364 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.815 -4.394 0.989 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.767 -2.985 0.418 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.488 -1.189 -0.753 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.547 -1.963 0.544 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.229 -2.380 -1.157 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.229 -2.388 -1.942 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.121 -3.679 -2.465 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.606 -4.088 -1.573 1.00 1.00 H new ATOM 62 N SER A 5 -14.518 -7.153 0.240 1.00 1.00 N ATOM 63 CA SER A 5 -13.424 -7.845 0.918 1.00 1.00 C ATOM 64 C SER A 5 -12.271 -8.067 -0.064 1.00 1.00 C ATOM 65 O SER A 5 -11.139 -7.654 0.175 1.00 1.00 O ATOM 66 CB SER A 5 -13.895 -9.174 1.534 1.00 1.00 C ATOM 67 OG SER A 5 -15.301 -9.315 1.438 1.00 1.00 O ATOM 0 H SER A 5 -15.405 -7.657 0.237 1.00 1.00 H new ATOM 0 HA SER A 5 -13.073 -7.221 1.740 1.00 1.00 H new ATOM 0 HB2 SER A 5 -13.408 -10.006 1.025 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.593 -9.220 2.580 1.00 1.00 H new ATOM 0 HG SER A 5 -15.572 -10.169 1.836 1.00 1.00 H new ATOM 73 N THR A 6 -12.581 -8.707 -1.192 1.00 1.00 N ATOM 74 CA THR A 6 -11.629 -8.992 -2.247 1.00 1.00 C ATOM 75 C THR A 6 -10.963 -7.694 -2.713 1.00 1.00 C ATOM 76 O THR A 6 -9.740 -7.631 -2.804 1.00 1.00 O ATOM 77 CB THR A 6 -12.364 -9.727 -3.376 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.186 -10.732 -2.802 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.387 -10.368 -4.363 1.00 1.00 C ATOM 0 H THR A 6 -13.522 -9.045 -1.394 1.00 1.00 H new ATOM 0 HA THR A 6 -10.827 -9.639 -1.890 1.00 1.00 H new ATOM 0 HB THR A 6 -12.965 -9.004 -3.928 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.664 -11.209 -3.512 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.945 -10.879 -5.148 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.760 -9.595 -4.808 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.759 -11.087 -3.838 1.00 1.00 H new ATOM 102 N VAL A 8 -10.656 -4.642 -1.139 1.00 1.00 N ATOM 103 CA VAL A 8 -9.829 -3.990 -0.134 1.00 1.00 C ATOM 104 C VAL A 8 -8.582 -4.823 0.165 1.00 1.00 C ATOM 105 O VAL A 8 -7.489 -4.272 0.242 1.00 1.00 O ATOM 106 CB VAL A 8 -10.643 -3.597 1.114 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.950 -4.766 2.057 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.910 -2.507 1.908 1.00 1.00 C ATOM 0 HA VAL A 8 -9.469 -3.044 -0.538 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.597 -3.233 0.732 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.525 -4.405 2.909 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.527 -5.522 1.524 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.016 -5.204 2.409 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.497 -2.240 2.787 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.935 -2.879 2.223 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.776 -1.627 1.279 1.00 1.00 H new ATOM 118 N LEU A 9 -8.713 -6.147 0.294 1.00 1.00 N ATOM 119 CA LEU A 9 -7.558 -7.020 0.474 1.00 1.00 C ATOM 120 C LEU A 9 -6.617 -6.892 -0.727 1.00 1.00 C ATOM 121 O LEU A 9 -5.407 -6.728 -0.560 1.00 1.00 O ATOM 122 CB LEU A 9 -8.009 -8.475 0.668 1.00 1.00 C ATOM 123 CG LEU A 9 -8.756 -8.715 1.992 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.433 -10.089 1.950 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.812 -8.660 3.200 1.00 1.00 C ATOM 0 H LEU A 9 -9.609 -6.634 0.277 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.018 -6.715 1.370 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.656 -8.760 -0.162 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.136 -9.126 0.630 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.496 -7.923 2.105 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.963 -10.262 2.887 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.140 -10.121 1.121 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.678 -10.863 1.812 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.380 -8.834 4.114 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.045 -9.427 3.097 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.340 -7.679 3.248 1.00 1.00 H new ATOM 137 N GLY A 10 -7.179 -6.950 -1.937 1.00 1.00 N ATOM 138 CA GLY A 10 -6.450 -6.772 -3.181 1.00 1.00 C ATOM 139 C GLY A 10 -5.653 -5.471 -3.167 1.00 1.00 C ATOM 140 O GLY A 10 -4.457 -5.476 -3.469 1.00 1.00 O ATOM 0 H GLY A 10 -8.174 -7.126 -2.075 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.775 -7.614 -3.335 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -7.148 -6.766 -4.018 1.00 1.00 H new ATOM 144 N LYS A 11 -6.309 -4.357 -2.820 1.00 1.00 N ATOM 145 CA LYS A 11 -5.623 -3.091 -2.623 1.00 1.00 C ATOM 146 C LYS A 11 -4.517 -3.267 -1.592 1.00 1.00 C ATOM 147 O LYS A 11 -3.352 -3.204 -1.959 1.00 1.00 O ATOM 148 CB LYS A 11 -6.571 -1.969 -2.180 1.00 1.00 C ATOM 149 CG LYS A 11 -7.357 -1.351 -3.340 1.00 1.00 C ATOM 150 CD LYS A 11 -7.795 0.057 -2.913 1.00 1.00 C ATOM 151 CE LYS A 11 -8.496 0.800 -4.055 1.00 1.00 C ATOM 152 NZ LYS A 11 -8.723 2.219 -3.711 1.00 1.00 N ATOM 0 H LYS A 11 -7.317 -4.315 -2.671 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.202 -2.795 -3.584 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.272 -2.363 -1.444 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.994 -1.189 -1.684 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.740 -1.303 -4.237 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.225 -1.964 -3.583 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.467 -0.014 -2.058 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.924 0.627 -2.588 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.891 0.735 -4.960 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.450 0.319 -4.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.199 2.696 -4.503 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.320 2.279 -2.861 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.810 2.682 -3.526 1.00 1.00 H new ATOM 166 N LEU A 12 -4.871 -3.488 -0.323 1.00 1.00 N ATOM 167 CA LEU A 12 -3.935 -3.520 0.794 1.00 1.00 C ATOM 168 C LEU A 12 -2.691 -4.339 0.456 1.00 1.00 C ATOM 169 O LEU A 12 -1.579 -3.862 0.652 1.00 1.00 O ATOM 170 CB LEU A 12 -4.623 -4.061 2.056 1.00 1.00 C ATOM 171 CG LEU A 12 -5.652 -3.089 2.661 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.496 -3.836 3.699 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.980 -1.886 3.337 1.00 1.00 C ATOM 0 H LEU A 12 -5.838 -3.653 -0.042 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.610 -2.498 0.990 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.121 -5.000 1.814 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.864 -4.286 2.805 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.274 -2.713 1.849 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.227 -3.154 4.132 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.014 -4.666 3.218 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.848 -4.221 4.486 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.744 -1.227 3.750 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.330 -2.236 4.139 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.388 -1.340 2.603 1.00 1.00 H new ATOM 185 N SER A 13 -2.869 -5.547 -0.083 1.00 1.00 N ATOM 186 CA SER A 13 -1.766 -6.401 -0.501 1.00 1.00 C ATOM 187 C SER A 13 -0.817 -5.654 -1.451 1.00 1.00 C ATOM 188 O SER A 13 0.380 -5.529 -1.187 1.00 1.00 O ATOM 189 CB SER A 13 -2.339 -7.676 -1.138 1.00 1.00 C ATOM 190 OG SER A 13 -1.319 -8.616 -1.419 1.00 1.00 O ATOM 0 H SER A 13 -3.789 -5.958 -0.241 1.00 1.00 H new ATOM 0 HA SER A 13 -1.169 -6.683 0.367 1.00 1.00 H new ATOM 0 HB2 SER A 13 -3.072 -8.122 -0.466 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.864 -7.420 -2.058 1.00 1.00 H new ATOM 0 HG SER A 13 -1.714 -9.417 -1.822 1.00 1.00 H new ATOM 196 N GLN A 14 -1.341 -5.165 -2.578 1.00 1.00 N ATOM 197 CA GLN A 14 -0.528 -4.484 -3.578 1.00 1.00 C ATOM 198 C GLN A 14 0.089 -3.212 -2.997 1.00 1.00 C ATOM 199 O GLN A 14 1.269 -2.939 -3.194 1.00 1.00 O ATOM 200 CB GLN A 14 -1.394 -4.150 -4.796 1.00 1.00 C ATOM 201 CG GLN A 14 -1.803 -5.415 -5.559 1.00 1.00 C ATOM 202 CD GLN A 14 -2.834 -5.084 -6.629 1.00 1.00 C ATOM 203 OE1 GLN A 14 -2.510 -4.980 -7.807 1.00 1.00 O ATOM 204 NE2 GLN A 14 -4.082 -4.895 -6.215 1.00 1.00 N ATOM 0 H GLN A 14 -2.330 -5.231 -2.818 1.00 1.00 H new ATOM 0 HA GLN A 14 0.285 -5.143 -3.884 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.287 -3.614 -4.473 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.846 -3.484 -5.462 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.925 -5.868 -6.020 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.213 -6.148 -4.865 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -4.311 -4.991 -5.226 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -4.811 -4.654 -6.886 1.00 1.00 H new ATOM 213 N GLU A 15 -0.730 -2.431 -2.302 1.00 1.00 N ATOM 214 CA GLU A 15 -0.433 -1.118 -1.766 1.00 1.00 C ATOM 215 C GLU A 15 0.694 -1.226 -0.734 1.00 1.00 C ATOM 216 O GLU A 15 1.718 -0.556 -0.863 1.00 1.00 O ATOM 217 CB GLU A 15 -1.750 -0.543 -1.217 1.00 1.00 C ATOM 218 CG GLU A 15 -1.809 0.985 -1.138 1.00 1.00 C ATOM 219 CD GLU A 15 -3.248 1.441 -0.897 1.00 1.00 C ATOM 220 OE1 GLU A 15 -4.063 1.275 -1.835 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.515 1.919 0.224 1.00 1.00 O ATOM 0 H GLU A 15 -1.683 -2.723 -2.086 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.060 -0.428 -2.523 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.570 -0.891 -1.845 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.918 -0.950 -0.220 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.166 1.341 -0.333 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.431 1.420 -2.063 1.00 1.00 H new ATOM 228 N LEU A 16 0.556 -2.116 0.254 1.00 1.00 N ATOM 229 CA LEU A 16 1.612 -2.349 1.229 1.00 1.00 C ATOM 230 C LEU A 16 2.847 -2.931 0.542 1.00 1.00 C ATOM 231 O LEU A 16 3.970 -2.543 0.864 1.00 1.00 O ATOM 232 CB LEU A 16 1.117 -3.155 2.447 1.00 1.00 C ATOM 233 CG LEU A 16 0.996 -4.682 2.278 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.310 -5.414 2.595 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.071 -5.219 3.242 1.00 1.00 C ATOM 0 H LEU A 16 -0.279 -2.684 0.395 1.00 1.00 H new ATOM 0 HA LEU A 16 1.918 -1.393 1.653 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.793 -2.960 3.279 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.139 -2.768 2.734 1.00 1.00 H new ATOM 0 HG LEU A 16 0.733 -4.864 1.236 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.171 -6.487 2.461 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.093 -5.063 1.923 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.599 -5.212 3.626 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.158 -6.299 3.124 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.216 -4.988 4.268 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.030 -4.751 3.020 1.00 1.00 H new ATOM 247 N HIS A 17 2.662 -3.843 -0.424 1.00 1.00 N ATOM 248 CA HIS A 17 3.797 -4.408 -1.140 1.00 1.00 C ATOM 249 C HIS A 17 4.581 -3.322 -1.887 1.00 1.00 C ATOM 250 O HIS A 17 5.812 -3.350 -1.909 1.00 1.00 O ATOM 251 CB HIS A 17 3.378 -5.542 -2.078 1.00 1.00 C ATOM 252 CG HIS A 17 4.583 -6.170 -2.736 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.689 -6.667 -2.069 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.869 -6.147 -4.073 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.628 -6.953 -2.989 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.149 -6.650 -4.213 1.00 1.00 N ATOM 0 H HIS A 17 1.751 -4.195 -0.718 1.00 1.00 H new ATOM 0 HA HIS A 17 4.462 -4.843 -0.394 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.829 -6.299 -1.518 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.701 -5.157 -2.841 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.221 -5.803 -4.865 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.607 -7.359 -2.781 1.00 1.00 H new ATOM 0 HE2 HIS A 17 6.648 -6.772 -5.094 1.00 1.00 H new ATOM 264 N LYS A 18 3.876 -2.372 -2.504 1.00 1.00 N ATOM 265 CA LYS A 18 4.492 -1.198 -3.098 1.00 1.00 C ATOM 266 C LYS A 18 5.200 -0.395 -2.008 1.00 1.00 C ATOM 267 O LYS A 18 6.384 -0.113 -2.141 1.00 1.00 O ATOM 268 CB LYS A 18 3.446 -0.360 -3.844 1.00 1.00 C ATOM 269 CG LYS A 18 3.024 -1.039 -5.153 1.00 1.00 C ATOM 270 CD LYS A 18 1.762 -0.357 -5.701 1.00 1.00 C ATOM 271 CE LYS A 18 1.278 -0.973 -7.022 1.00 1.00 C ATOM 272 NZ LYS A 18 2.204 -0.708 -8.145 1.00 1.00 N ATOM 0 H LYS A 18 2.861 -2.401 -2.603 1.00 1.00 H new ATOM 0 HA LYS A 18 5.236 -1.503 -3.834 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.572 -0.214 -3.209 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.853 0.628 -4.058 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.830 -0.976 -5.884 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.832 -2.098 -4.980 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.966 -0.427 -4.960 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.964 0.703 -5.853 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.164 -2.050 -6.896 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.293 -0.574 -7.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.832 -1.145 -9.012 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.295 0.318 -8.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.138 -1.111 -7.928 1.00 1.00 H new ATOM 286 N LEU A 19 4.501 -0.051 -0.921 1.00 1.00 N ATOM 287 CA LEU A 19 5.061 0.742 0.171 1.00 1.00 C ATOM 288 C LEU A 19 6.411 0.182 0.633 1.00 1.00 C ATOM 289 O LEU A 19 7.413 0.896 0.644 1.00 1.00 O ATOM 290 CB LEU A 19 4.056 0.841 1.327 1.00 1.00 C ATOM 291 CG LEU A 19 4.551 1.679 2.519 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.870 3.125 2.123 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.474 1.676 3.610 1.00 1.00 C ATOM 0 H LEU A 19 3.527 -0.317 -0.776 1.00 1.00 H new ATOM 0 HA LEU A 19 5.249 1.751 -0.196 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.129 1.274 0.952 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.820 -0.164 1.676 1.00 1.00 H new ATOM 0 HG LEU A 19 5.475 1.230 2.883 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.215 3.674 2.999 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.649 3.130 1.361 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.973 3.600 1.727 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.815 2.267 4.460 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.554 2.106 3.214 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.286 0.652 3.933 1.00 1.00 H new