USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 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+ 142:sc= 0.331 (180deg=-3.79!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0408 K(o=-0.041,f=-2!) USER MOD Single : A 17 HIS : no HE2:sc= 0.155 K(o=0.15,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.437 -7.594 -2.306 1.00 1.00 N ATOM 44 CA LEU A 4 -15.872 -6.589 -1.416 1.00 1.00 C ATOM 45 C LEU A 4 -14.634 -7.118 -0.697 1.00 1.00 C ATOM 46 O LEU A 4 -13.582 -6.490 -0.756 1.00 1.00 O ATOM 47 CB LEU A 4 -16.925 -6.139 -0.389 1.00 1.00 C ATOM 48 CG LEU A 4 -17.907 -5.057 -0.871 1.00 1.00 C ATOM 49 CD1 LEU A 4 -17.218 -3.693 -1.001 1.00 1.00 C ATOM 50 CD2 LEU A 4 -18.610 -5.425 -2.180 1.00 1.00 C ATOM 0 HA LEU A 4 -15.572 -5.734 -2.022 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.499 -7.012 -0.078 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -16.408 -5.766 0.495 1.00 1.00 H new ATOM 0 HG LEU A 4 -18.677 -4.990 -0.103 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -17.940 -2.952 -1.343 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -16.821 -3.392 -0.031 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -16.402 -3.764 -1.721 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -19.289 -4.622 -2.467 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.867 -5.569 -2.964 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -19.176 -6.347 -2.043 1.00 1.00 H new ATOM 62 N SER A 5 -14.768 -8.249 0.006 1.00 1.00 N ATOM 63 CA SER A 5 -13.722 -8.774 0.883 1.00 1.00 C ATOM 64 C SER A 5 -12.415 -8.960 0.109 1.00 1.00 C ATOM 65 O SER A 5 -11.394 -8.345 0.418 1.00 1.00 O ATOM 66 CB SER A 5 -14.191 -10.084 1.533 1.00 1.00 C ATOM 67 OG SER A 5 -13.221 -10.544 2.451 1.00 1.00 O ATOM 0 H SER A 5 -15.609 -8.826 -0.020 1.00 1.00 H new ATOM 0 HA SER A 5 -13.528 -8.055 1.679 1.00 1.00 H new ATOM 0 HB2 SER A 5 -15.141 -9.926 2.044 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.364 -10.839 0.766 1.00 1.00 H new ATOM 0 HG SER A 5 -13.529 -11.379 2.862 1.00 1.00 H new ATOM 73 N THR A 6 -12.446 -9.799 -0.926 1.00 1.00 N ATOM 74 CA THR A 6 -11.261 -10.098 -1.708 1.00 1.00 C ATOM 75 C THR A 6 -10.721 -8.821 -2.353 1.00 1.00 C ATOM 76 O THR A 6 -9.509 -8.612 -2.357 1.00 1.00 O ATOM 77 CB THR A 6 -11.588 -11.214 -2.708 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.231 -12.266 -2.005 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.330 -11.775 -3.380 1.00 1.00 C ATOM 0 H THR A 6 -13.288 -10.283 -1.239 1.00 1.00 H new ATOM 0 HA THR A 6 -10.457 -10.470 -1.073 1.00 1.00 H new ATOM 0 HB THR A 6 -12.226 -10.797 -3.487 1.00 1.00 H new ATOM 0 HG1 THR A 6 -12.450 -12.990 -2.628 1.00 1.00 H new ATOM 0 HG21 THR A 6 -10.611 -12.562 -4.079 1.00 1.00 H new ATOM 0 HG22 THR A 6 -9.819 -10.977 -3.918 1.00 1.00 H new ATOM 0 HG23 THR A 6 -9.664 -12.185 -2.621 1.00 1.00 H new ATOM 102 N VAL A 8 -10.962 -5.553 -1.219 1.00 1.00 N ATOM 103 CA VAL A 8 -10.304 -4.696 -0.241 1.00 1.00 C ATOM 104 C VAL A 8 -9.021 -5.348 0.278 1.00 1.00 C ATOM 105 O VAL A 8 -7.993 -4.679 0.372 1.00 1.00 O ATOM 106 CB VAL A 8 -11.270 -4.229 0.867 1.00 1.00 C ATOM 107 CG1 VAL A 8 -11.684 -5.330 1.851 1.00 1.00 C ATOM 108 CG2 VAL A 8 -10.652 -3.071 1.662 1.00 1.00 C ATOM 0 HA VAL A 8 -9.995 -3.777 -0.740 1.00 1.00 H new ATOM 0 HB VAL A 8 -12.172 -3.913 0.343 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -12.363 -4.916 2.596 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -12.185 -6.132 1.310 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.798 -5.726 2.348 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -11.346 -2.753 2.440 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -9.720 -3.401 2.120 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -10.451 -2.236 0.991 1.00 1.00 H new ATOM 118 N LEU A 9 -9.052 -6.651 0.577 1.00 1.00 N ATOM 119 CA LEU A 9 -7.856 -7.376 0.989 1.00 1.00 C ATOM 120 C LEU A 9 -6.766 -7.243 -0.078 1.00 1.00 C ATOM 121 O LEU A 9 -5.628 -6.888 0.231 1.00 1.00 O ATOM 122 CB LEU A 9 -8.186 -8.852 1.257 1.00 1.00 C ATOM 123 CG LEU A 9 -9.044 -9.069 2.516 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.598 -10.499 2.510 1.00 1.00 C ATOM 125 CD2 LEU A 9 -8.235 -8.854 3.802 1.00 1.00 C ATOM 0 H LEU A 9 -9.896 -7.222 0.540 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.483 -6.942 1.917 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.711 -9.261 0.394 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.256 -9.411 1.359 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.854 -8.340 2.498 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -10.207 -10.657 3.400 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.210 -10.648 1.621 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.771 -11.209 2.505 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.877 -9.017 4.667 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.403 -9.557 3.830 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.849 -7.835 3.823 1.00 1.00 H new ATOM 137 N GLY A 10 -7.115 -7.508 -1.341 1.00 1.00 N ATOM 138 CA GLY A 10 -6.209 -7.354 -2.466 1.00 1.00 C ATOM 139 C GLY A 10 -5.630 -5.940 -2.514 1.00 1.00 C ATOM 140 O GLY A 10 -4.413 -5.771 -2.583 1.00 1.00 O ATOM 0 H GLY A 10 -8.043 -7.838 -1.605 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.400 -8.080 -2.387 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.738 -7.566 -3.395 1.00 1.00 H new ATOM 144 N LYS A 11 -6.505 -4.931 -2.468 1.00 1.00 N ATOM 145 CA LYS A 11 -6.128 -3.528 -2.514 1.00 1.00 C ATOM 146 C LYS A 11 -5.104 -3.246 -1.415 1.00 1.00 C ATOM 147 O LYS A 11 -4.004 -2.788 -1.707 1.00 1.00 O ATOM 148 CB LYS A 11 -7.373 -2.629 -2.381 1.00 1.00 C ATOM 149 CG LYS A 11 -7.230 -1.227 -3.004 1.00 1.00 C ATOM 150 CD LYS A 11 -5.892 -0.542 -2.700 1.00 1.00 C ATOM 151 CE LYS A 11 -5.835 0.929 -3.145 1.00 1.00 C ATOM 152 NZ LYS A 11 -6.134 1.863 -2.040 1.00 1.00 N ATOM 0 H LYS A 11 -7.512 -5.076 -2.396 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.671 -3.301 -3.477 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -8.219 -3.133 -2.848 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.612 -2.518 -1.323 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.348 -1.307 -4.085 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.041 -0.595 -2.641 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -5.702 -0.596 -1.628 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -5.091 -1.093 -3.194 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -4.844 1.147 -3.544 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -6.547 1.089 -3.955 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.523 2.701 -2.118 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -7.131 2.156 -2.093 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.960 1.391 -1.130 1.00 1.00 H new ATOM 166 N LEU A 12 -5.466 -3.513 -0.158 1.00 1.00 N ATOM 167 CA LEU A 12 -4.600 -3.270 0.987 1.00 1.00 C ATOM 168 C LEU A 12 -3.267 -3.987 0.799 1.00 1.00 C ATOM 169 O LEU A 12 -2.213 -3.372 0.940 1.00 1.00 O ATOM 170 CB LEU A 12 -5.282 -3.731 2.284 1.00 1.00 C ATOM 171 CG LEU A 12 -6.475 -2.855 2.700 1.00 1.00 C ATOM 172 CD1 LEU A 12 -7.247 -3.566 3.817 1.00 1.00 C ATOM 173 CD2 LEU A 12 -6.024 -1.477 3.202 1.00 1.00 C ATOM 0 H LEU A 12 -6.374 -3.906 0.090 1.00 1.00 H new ATOM 0 HA LEU A 12 -4.412 -2.199 1.062 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.623 -4.759 2.159 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -4.547 -3.735 3.089 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.106 -2.704 1.824 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.096 -2.953 4.120 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.606 -4.529 3.455 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -6.589 -3.722 4.672 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.897 -0.889 3.486 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -5.373 -1.600 4.067 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.481 -0.961 2.410 1.00 1.00 H new ATOM 185 N SER A 13 -3.309 -5.280 0.466 1.00 1.00 N ATOM 186 CA SER A 13 -2.112 -6.078 0.246 1.00 1.00 C ATOM 187 C SER A 13 -1.194 -5.388 -0.768 1.00 1.00 C ATOM 188 O SER A 13 -0.040 -5.095 -0.457 1.00 1.00 O ATOM 189 CB SER A 13 -2.502 -7.496 -0.193 1.00 1.00 C ATOM 190 OG SER A 13 -1.361 -8.328 -0.258 1.00 1.00 O ATOM 0 H SER A 13 -4.179 -5.799 0.342 1.00 1.00 H new ATOM 0 HA SER A 13 -1.554 -6.166 1.178 1.00 1.00 H new ATOM 0 HB2 SER A 13 -3.224 -7.914 0.508 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.989 -7.460 -1.168 1.00 1.00 H new ATOM 0 HG SER A 13 -1.628 -9.228 -0.538 1.00 1.00 H new ATOM 196 N GLN A 14 -1.709 -5.100 -1.967 1.00 1.00 N ATOM 197 CA GLN A 14 -0.948 -4.438 -3.018 1.00 1.00 C ATOM 198 C GLN A 14 -0.391 -3.104 -2.517 1.00 1.00 C ATOM 199 O GLN A 14 0.811 -2.855 -2.587 1.00 1.00 O ATOM 200 CB GLN A 14 -1.844 -4.213 -4.246 1.00 1.00 C ATOM 201 CG GLN A 14 -2.189 -5.512 -4.987 1.00 1.00 C ATOM 202 CD GLN A 14 -1.057 -6.010 -5.884 1.00 1.00 C ATOM 203 OE1 GLN A 14 0.098 -5.623 -5.736 1.00 1.00 O ATOM 204 NE2 GLN A 14 -1.382 -6.869 -6.846 1.00 1.00 N ATOM 0 H GLN A 14 -2.669 -5.322 -2.232 1.00 1.00 H new ATOM 0 HA GLN A 14 -0.110 -5.075 -3.300 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.767 -3.726 -3.930 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.343 -3.532 -4.934 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -2.434 -6.285 -4.258 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -3.081 -5.352 -5.593 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -2.349 -7.177 -6.950 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -0.664 -7.220 -7.480 1.00 1.00 H new ATOM 213 N GLU A 15 -1.277 -2.239 -2.025 1.00 1.00 N ATOM 214 CA GLU A 15 -0.956 -0.883 -1.614 1.00 1.00 C ATOM 215 C GLU A 15 0.154 -0.891 -0.563 1.00 1.00 C ATOM 216 O GLU A 15 1.185 -0.253 -0.752 1.00 1.00 O ATOM 217 CB GLU A 15 -2.246 -0.206 -1.139 1.00 1.00 C ATOM 218 CG GLU A 15 -2.133 1.310 -0.931 1.00 1.00 C ATOM 219 CD GLU A 15 -3.526 1.914 -0.860 1.00 1.00 C ATOM 220 OE1 GLU A 15 -4.400 1.323 -0.191 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.810 2.866 -1.624 1.00 1.00 O ATOM 0 H GLU A 15 -2.262 -2.473 -1.900 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.563 -0.303 -2.449 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -3.033 -0.402 -1.867 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -2.558 -0.666 -0.201 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.585 1.523 -0.013 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.571 1.760 -1.749 1.00 1.00 H new ATOM 228 N LEU A 16 -0.022 -1.648 0.520 1.00 1.00 N ATOM 229 CA LEU A 16 0.980 -1.769 1.570 1.00 1.00 C ATOM 230 C LEU A 16 2.269 -2.382 1.015 1.00 1.00 C ATOM 231 O LEU A 16 3.359 -1.865 1.261 1.00 1.00 O ATOM 232 CB LEU A 16 0.424 -2.594 2.738 1.00 1.00 C ATOM 233 CG LEU A 16 -0.773 -1.927 3.442 1.00 1.00 C ATOM 234 CD1 LEU A 16 -1.423 -2.933 4.398 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.356 -0.678 4.230 1.00 1.00 C ATOM 0 H LEU A 16 -0.866 -2.194 0.691 1.00 1.00 H new ATOM 0 HA LEU A 16 1.223 -0.775 1.945 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.120 -3.573 2.369 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.218 -2.760 3.466 1.00 1.00 H new ATOM 0 HG LEU A 16 -1.479 -1.615 2.673 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.271 -2.464 4.898 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -1.768 -3.800 3.834 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -0.693 -3.251 5.142 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.232 -0.241 4.709 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.374 -0.955 4.991 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.087 0.050 3.550 1.00 1.00 H new ATOM 247 N HIS A 17 2.155 -3.470 0.244 1.00 1.00 N ATOM 248 CA HIS A 17 3.304 -4.123 -0.374 1.00 1.00 C ATOM 249 C HIS A 17 4.084 -3.144 -1.253 1.00 1.00 C ATOM 250 O HIS A 17 5.299 -3.300 -1.388 1.00 1.00 O ATOM 251 CB HIS A 17 2.860 -5.359 -1.175 1.00 1.00 C ATOM 252 CG HIS A 17 3.977 -6.219 -1.732 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.140 -5.782 -2.347 1.00 1.00 N ATOM 254 CD2 HIS A 17 3.987 -7.588 -1.751 1.00 1.00 C ATOM 255 CE1 HIS A 17 5.848 -6.864 -2.716 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.165 -7.972 -2.366 1.00 1.00 N ATOM 0 H HIS A 17 1.263 -3.918 0.034 1.00 1.00 H new ATOM 0 HA HIS A 17 3.972 -4.458 0.419 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.235 -5.979 -0.533 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.235 -5.026 -2.004 1.00 1.00 H new ATOM 0 HD1 HIS A 17 5.411 -4.810 -2.494 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.222 -8.243 -1.361 1.00 1.00 H new ATOM 0 HE1 HIS A 17 6.807 -6.848 -3.212 1.00 1.00 H new ATOM 264 N LYS A 18 3.401 -2.196 -1.896 1.00 1.00 N ATOM 265 CA LYS A 18 4.026 -1.178 -2.721 1.00 1.00 C ATOM 266 C LYS A 18 4.633 -0.082 -1.838 1.00 1.00 C ATOM 267 O LYS A 18 5.765 0.330 -2.080 1.00 1.00 O ATOM 268 CB LYS A 18 2.994 -0.623 -3.713 1.00 1.00 C ATOM 269 CG LYS A 18 3.662 0.113 -4.881 1.00 1.00 C ATOM 270 CD LYS A 18 2.587 0.647 -5.838 1.00 1.00 C ATOM 271 CE LYS A 18 3.234 1.294 -7.072 1.00 1.00 C ATOM 272 NZ LYS A 18 2.225 1.800 -8.028 1.00 1.00 N ATOM 0 H LYS A 18 2.385 -2.118 -1.854 1.00 1.00 H new ATOM 0 HA LYS A 18 4.843 -1.612 -3.297 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.386 -1.441 -4.099 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.320 0.058 -3.193 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.269 0.936 -4.505 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.333 -0.562 -5.412 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.932 -0.167 -6.149 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.964 1.378 -5.322 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.877 2.115 -6.755 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.872 0.564 -7.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.705 2.228 -8.845 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.627 1.013 -8.351 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.632 2.515 -7.561 1.00 1.00 H new ATOM 286 N LEU A 19 3.885 0.383 -0.831 1.00 1.00 N ATOM 287 CA LEU A 19 4.228 1.494 0.054 1.00 1.00 C ATOM 288 C LEU A 19 5.652 1.359 0.594 1.00 1.00 C ATOM 289 O LEU A 19 6.462 2.275 0.467 1.00 1.00 O ATOM 290 CB LEU A 19 3.201 1.588 1.193 1.00 1.00 C ATOM 291 CG LEU A 19 3.483 2.712 2.206 1.00 1.00 C ATOM 292 CD1 LEU A 19 3.494 4.097 1.547 1.00 1.00 C ATOM 293 CD2 LEU A 19 2.408 2.677 3.298 1.00 1.00 C ATOM 0 H LEU A 19 2.980 -0.028 -0.603 1.00 1.00 H new ATOM 0 HA LEU A 19 4.195 2.420 -0.521 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.211 1.742 0.763 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.174 0.636 1.722 1.00 1.00 H new ATOM 0 HG LEU A 19 4.473 2.543 2.630 1.00 1.00 H new ATOM 0 HD11 LEU A 19 3.697 4.857 2.301 1.00 1.00 H new ATOM 0 HD12 LEU A 19 4.269 4.129 0.781 1.00 1.00 H new ATOM 0 HD13 LEU A 19 2.524 4.290 1.089 1.00 1.00 H new ATOM 0 HD21 LEU A 19 2.598 3.470 4.021 1.00 1.00 H new ATOM 0 HD22 LEU A 19 1.427 2.825 2.847 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.433 1.711 3.803 1.00 1.00 H new