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= 0.0535 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.819 (180deg=-1.56) 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 HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.063 -6.471 -2.065 1.00 1.00 N ATOM 44 CA LEU A 4 -15.358 -5.461 -1.278 1.00 1.00 C ATOM 45 C LEU A 4 -14.184 -6.050 -0.492 1.00 1.00 C ATOM 46 O LEU A 4 -13.068 -5.549 -0.594 1.00 1.00 O ATOM 47 CB LEU A 4 -16.337 -4.723 -0.344 1.00 1.00 C ATOM 48 CG LEU A 4 -16.727 -3.314 -0.827 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.536 -2.344 -0.778 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.363 -3.327 -2.223 1.00 1.00 C ATOM 0 HA LEU A 4 -14.935 -4.741 -1.979 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.241 -5.322 -0.237 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.888 -4.644 0.646 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.484 -2.953 -0.131 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -15.853 -1.361 -1.127 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.172 -2.266 0.247 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.737 -2.716 -1.419 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.619 -2.309 -2.516 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.657 -3.744 -2.941 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.266 -3.937 -2.206 1.00 1.00 H new ATOM 62 N SER A 5 -14.422 -7.118 0.274 1.00 1.00 N ATOM 63 CA SER A 5 -13.390 -7.810 1.030 1.00 1.00 C ATOM 64 C SER A 5 -12.198 -8.177 0.139 1.00 1.00 C ATOM 65 O SER A 5 -11.063 -7.797 0.417 1.00 1.00 O ATOM 66 CB SER A 5 -14.027 -9.050 1.668 1.00 1.00 C ATOM 67 OG SER A 5 -15.318 -8.715 2.146 1.00 1.00 O ATOM 0 H SER A 5 -15.350 -7.527 0.384 1.00 1.00 H new ATOM 0 HA SER A 5 -12.995 -7.159 1.809 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.094 -9.856 0.937 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.406 -9.413 2.487 1.00 1.00 H new ATOM 0 HG SER A 5 -15.731 -9.505 2.554 1.00 1.00 H new ATOM 73 N THR A 6 -12.461 -8.903 -0.947 1.00 1.00 N ATOM 74 CA THR A 6 -11.446 -9.321 -1.895 1.00 1.00 C ATOM 75 C THR A 6 -10.731 -8.104 -2.480 1.00 1.00 C ATOM 76 O THR A 6 -9.507 -8.092 -2.568 1.00 1.00 O ATOM 77 CB THR A 6 -12.124 -10.161 -2.984 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.065 -11.033 -2.384 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.103 -10.990 -3.775 1.00 1.00 C ATOM 0 H THR A 6 -13.400 -9.218 -1.190 1.00 1.00 H new ATOM 0 HA THR A 6 -10.686 -9.926 -1.400 1.00 1.00 H new ATOM 0 HB THR A 6 -12.620 -9.480 -3.676 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.502 -11.570 -3.078 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.620 -11.572 -4.538 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.385 -10.323 -4.252 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.578 -11.664 -3.098 1.00 1.00 H new ATOM 102 N VAL A 8 -10.394 -4.912 -1.215 1.00 1.00 N ATOM 103 CA VAL A 8 -9.555 -4.222 -0.247 1.00 1.00 C ATOM 104 C VAL A 8 -8.345 -5.081 0.125 1.00 1.00 C ATOM 105 O VAL A 8 -7.229 -4.569 0.161 1.00 1.00 O ATOM 106 CB VAL A 8 -10.368 -3.702 0.954 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.834 -4.797 1.919 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.558 -2.662 1.740 1.00 1.00 C ATOM 0 HA VAL A 8 -9.151 -3.321 -0.708 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.264 -3.255 0.522 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.399 -4.346 2.735 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.469 -5.505 1.386 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.967 -5.319 2.323 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.147 -2.305 2.585 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.638 -3.118 2.106 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.313 -1.823 1.088 1.00 1.00 H new ATOM 118 N LEU A 9 -8.532 -6.387 0.356 1.00 1.00 N ATOM 119 CA LEU A 9 -7.413 -7.291 0.612 1.00 1.00 C ATOM 120 C LEU A 9 -6.426 -7.267 -0.561 1.00 1.00 C ATOM 121 O LEU A 9 -5.216 -7.141 -0.356 1.00 1.00 O ATOM 122 CB LEU A 9 -7.923 -8.718 0.866 1.00 1.00 C ATOM 123 CG LEU A 9 -8.665 -8.876 2.205 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.411 -10.214 2.210 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.702 -8.838 3.398 1.00 1.00 C ATOM 0 H LEU A 9 -9.447 -6.837 0.370 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.889 -6.952 1.506 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.590 -9.007 0.054 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.078 -9.406 0.845 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.361 -8.043 2.304 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.939 -10.333 3.156 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.128 -10.234 1.389 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.697 -11.029 2.088 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.265 -8.953 4.324 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.980 -9.650 3.309 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.175 -7.884 3.410 1.00 1.00 H new ATOM 137 N GLY A 10 -6.949 -7.383 -1.785 1.00 1.00 N ATOM 138 CA GLY A 10 -6.178 -7.328 -3.013 1.00 1.00 C ATOM 139 C GLY A 10 -5.325 -6.066 -3.049 1.00 1.00 C ATOM 140 O GLY A 10 -4.098 -6.163 -3.134 1.00 1.00 O ATOM 0 H GLY A 10 -7.947 -7.521 -1.945 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.540 -8.208 -3.089 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.849 -7.346 -3.872 1.00 1.00 H new ATOM 144 N LYS A 11 -5.973 -4.896 -2.938 1.00 1.00 N ATOM 145 CA LYS A 11 -5.276 -3.623 -2.829 1.00 1.00 C ATOM 146 C LYS A 11 -4.207 -3.733 -1.754 1.00 1.00 C ATOM 147 O LYS A 11 -3.032 -3.718 -2.086 1.00 1.00 O ATOM 148 CB LYS A 11 -6.214 -2.452 -2.513 1.00 1.00 C ATOM 149 CG LYS A 11 -6.990 -1.976 -3.744 1.00 1.00 C ATOM 150 CD LYS A 11 -7.745 -0.673 -3.445 1.00 1.00 C ATOM 151 CE LYS A 11 -6.986 0.630 -3.791 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.690 0.798 -3.086 1.00 1.00 N ATOM 0 H LYS A 11 -6.990 -4.815 -2.922 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.828 -3.411 -3.800 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -6.918 -2.753 -1.737 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.632 -1.623 -2.111 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.302 -1.820 -4.575 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.695 -2.747 -4.055 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.685 -0.683 -3.997 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.998 -0.655 -2.385 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.806 0.655 -4.866 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.625 1.481 -3.555 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.382 1.789 -3.156 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.804 0.541 -2.085 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -4.975 0.182 -3.523 1.00 1.00 H new ATOM 166 N LEU A 12 -4.600 -3.854 -0.482 1.00 1.00 N ATOM 167 CA LEU A 12 -3.682 -3.842 0.651 1.00 1.00 C ATOM 168 C LEU A 12 -2.455 -4.706 0.378 1.00 1.00 C ATOM 169 O LEU A 12 -1.338 -4.221 0.513 1.00 1.00 O ATOM 170 CB LEU A 12 -4.394 -4.292 1.936 1.00 1.00 C ATOM 171 CG LEU A 12 -5.392 -3.257 2.486 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.234 -3.917 3.585 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.685 -2.028 3.076 1.00 1.00 C ATOM 0 H LEU A 12 -5.577 -3.964 -0.212 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.341 -2.816 0.792 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.923 -5.225 1.740 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.646 -4.504 2.700 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.015 -2.920 1.658 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.945 -3.193 3.983 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.775 -4.766 3.168 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.581 -4.262 4.387 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.429 -1.326 3.451 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.035 -2.340 3.894 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.088 -1.545 2.302 1.00 1.00 H new ATOM 185 N SER A 13 -2.655 -5.956 -0.042 1.00 1.00 N ATOM 186 CA SER A 13 -1.577 -6.869 -0.399 1.00 1.00 C ATOM 187 C SER A 13 -0.629 -6.237 -1.433 1.00 1.00 C ATOM 188 O SER A 13 0.570 -6.074 -1.181 1.00 1.00 O ATOM 189 CB SER A 13 -2.186 -8.186 -0.902 1.00 1.00 C ATOM 190 OG SER A 13 -1.174 -9.140 -1.157 1.00 1.00 O ATOM 0 H SER A 13 -3.584 -6.365 -0.144 1.00 1.00 H new ATOM 0 HA SER A 13 -0.970 -7.079 0.482 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.882 -8.577 -0.160 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.758 -8.004 -1.812 1.00 1.00 H new ATOM 0 HG SER A 13 -1.582 -9.973 -1.475 1.00 1.00 H new ATOM 196 N GLN A 14 -1.160 -5.867 -2.603 1.00 1.00 N ATOM 197 CA GLN A 14 -0.354 -5.304 -3.681 1.00 1.00 C ATOM 198 C GLN A 14 0.359 -4.026 -3.225 1.00 1.00 C ATOM 199 O GLN A 14 1.531 -3.812 -3.539 1.00 1.00 O ATOM 200 CB GLN A 14 -1.246 -5.037 -4.899 1.00 1.00 C ATOM 201 CG GLN A 14 -1.784 -6.344 -5.502 1.00 1.00 C ATOM 202 CD GLN A 14 -2.763 -6.070 -6.642 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.802 -5.447 -6.444 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.442 -6.523 -7.852 1.00 1.00 N ATOM 0 H GLN A 14 -2.152 -5.950 -2.824 1.00 1.00 H new ATOM 0 HA GLN A 14 0.418 -6.021 -3.960 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.081 -4.399 -4.607 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.679 -4.493 -5.654 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.953 -6.946 -5.871 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.280 -6.927 -4.726 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.572 -7.038 -7.990 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.066 -6.355 -8.641 1.00 1.00 H new ATOM 213 N GLU A 15 -0.366 -3.182 -2.495 1.00 1.00 N ATOM 214 CA GLU A 15 0.030 -1.852 -2.066 1.00 1.00 C ATOM 215 C GLU A 15 1.163 -1.956 -1.043 1.00 1.00 C ATOM 216 O GLU A 15 2.201 -1.325 -1.218 1.00 1.00 O ATOM 217 CB GLU A 15 -1.212 -1.109 -1.522 1.00 1.00 C ATOM 218 CG GLU A 15 -1.381 0.348 -1.989 1.00 1.00 C ATOM 219 CD GLU A 15 -2.834 0.615 -2.369 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.236 0.185 -3.478 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.604 1.150 -1.551 1.00 1.00 O ATOM 0 H GLU A 15 -1.301 -3.427 -2.170 1.00 1.00 H new ATOM 0 HA GLU A 15 0.417 -1.271 -2.903 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.102 -1.668 -1.811 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.169 -1.119 -0.433 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.074 1.030 -1.196 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -0.733 0.541 -2.844 1.00 1.00 H new ATOM 228 N LEU A 16 1.006 -2.774 0.004 1.00 1.00 N ATOM 229 CA LEU A 16 2.056 -2.975 0.998 1.00 1.00 C ATOM 230 C LEU A 16 3.266 -3.677 0.380 1.00 1.00 C ATOM 231 O LEU A 16 4.411 -3.367 0.721 1.00 1.00 O ATOM 232 CB LEU A 16 1.520 -3.640 2.279 1.00 1.00 C ATOM 233 CG LEU A 16 1.112 -5.124 2.197 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.282 -6.084 2.446 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.036 -5.413 3.252 1.00 1.00 C ATOM 0 H LEU A 16 0.155 -3.308 0.182 1.00 1.00 H new ATOM 0 HA LEU A 16 2.414 -1.999 1.326 1.00 1.00 H new ATOM 0 HB2 LEU A 16 2.283 -3.544 3.052 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.653 -3.071 2.615 1.00 1.00 H new ATOM 0 HG LEU A 16 0.746 -5.291 1.184 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.930 -7.113 2.375 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.058 -5.913 1.700 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.691 -5.909 3.441 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.255 -6.462 3.197 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.432 -5.198 4.244 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.835 -4.785 3.065 1.00 1.00 H new ATOM 247 N HIS A 17 3.028 -4.603 -0.557 1.00 1.00 N ATOM 248 CA HIS A 17 4.100 -5.187 -1.351 1.00 1.00 C ATOM 249 C HIS A 17 4.856 -4.089 -2.112 1.00 1.00 C ATOM 250 O HIS A 17 6.086 -4.089 -2.140 1.00 1.00 O ATOM 251 CB HIS A 17 3.549 -6.259 -2.302 1.00 1.00 C ATOM 252 CG HIS A 17 4.516 -6.593 -3.409 1.00 1.00 C ATOM 253 ND1 HIS A 17 4.531 -5.991 -4.653 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.659 -7.334 -3.277 1.00 1.00 C ATOM 255 CE1 HIS A 17 5.663 -6.372 -5.276 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.359 -7.191 -4.461 1.00 1.00 N ATOM 0 H HIS A 17 2.099 -4.960 -0.779 1.00 1.00 H new ATOM 0 HA HIS A 17 4.807 -5.678 -0.682 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.323 -7.162 -1.736 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.611 -5.910 -2.735 1.00 1.00 H new ATOM 0 HD2 HIS A 17 5.956 -7.916 -2.417 1.00 1.00 H new ATOM 0 HE1 HIS A 17 5.965 -6.070 -6.268 1.00 1.00 H new ATOM 0 HE2 HIS A 17 7.252 -7.631 -4.681 1.00 1.00 H new ATOM 264 N LYS A 18 4.133 -3.178 -2.768 1.00 1.00 N ATOM 265 CA LYS A 18 4.759 -2.055 -3.449 1.00 1.00 C ATOM 266 C LYS A 18 5.565 -1.225 -2.447 1.00 1.00 C ATOM 267 O LYS A 18 6.756 -1.016 -2.642 1.00 1.00 O ATOM 268 CB LYS A 18 3.714 -1.192 -4.179 1.00 1.00 C ATOM 269 CG LYS A 18 3.941 -1.241 -5.700 1.00 1.00 C ATOM 270 CD LYS A 18 3.089 -0.161 -6.380 1.00 1.00 C ATOM 271 CE LYS A 18 3.465 -0.021 -7.865 1.00 1.00 C ATOM 272 NZ LYS A 18 3.111 1.314 -8.389 1.00 1.00 N ATOM 0 H LYS A 18 3.116 -3.201 -2.839 1.00 1.00 H new ATOM 0 HA LYS A 18 5.440 -2.442 -4.207 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.711 -1.548 -3.944 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.776 -0.162 -3.829 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.996 -1.083 -5.926 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.676 -2.225 -6.086 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.033 -0.415 -6.290 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.231 0.793 -5.873 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.535 -0.189 -7.988 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.953 -0.788 -8.445 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.378 1.375 -9.392 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.086 1.464 -8.293 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.619 2.044 -7.851 1.00 1.00 H new ATOM 286 N LEU A 19 4.922 -0.770 -1.371 1.00 1.00 N ATOM 287 CA LEU A 19 5.515 0.087 -0.355 1.00 1.00 C ATOM 288 C LEU A 19 6.863 -0.467 0.102 1.00 1.00 C ATOM 289 O LEU A 19 7.876 0.224 0.022 1.00 1.00 O ATOM 290 CB LEU A 19 4.533 0.240 0.816 1.00 1.00 C ATOM 291 CG LEU A 19 5.053 1.125 1.961 1.00 1.00 C ATOM 292 CD1 LEU A 19 5.343 2.559 1.498 1.00 1.00 C ATOM 293 CD2 LEU A 19 4.006 1.153 3.079 1.00 1.00 C ATOM 0 H LEU A 19 3.946 -0.997 -1.181 1.00 1.00 H new ATOM 0 HA LEU A 19 5.705 1.074 -0.776 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.600 0.661 0.441 1.00 1.00 H new ATOM 0 HB3 LEU A 19 4.300 -0.748 1.212 1.00 1.00 H new ATOM 0 HG LEU A 19 5.991 0.700 2.318 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.708 3.147 2.340 1.00 1.00 H new ATOM 0 HD12 LEU A 19 6.099 2.542 0.713 1.00 1.00 H new ATOM 0 HD13 LEU A 19 4.428 3.008 1.111 1.00 1.00 H new ATOM 0 HD21 LEU A 19 4.364 1.778 3.897 1.00 1.00 H new ATOM 0 HD22 LEU A 19 3.072 1.561 2.693 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.836 0.140 3.444 1.00 1.00 H new