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= 0.0365 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= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.552 K(o=0.55,f=-4.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.025 -7.025 -1.597 1.00 1.00 N ATOM 44 CA LEU A 4 -15.265 -6.157 -0.702 1.00 1.00 C ATOM 45 C LEU A 4 -14.046 -6.862 -0.106 1.00 1.00 C ATOM 46 O LEU A 4 -12.963 -6.285 -0.098 1.00 1.00 O ATOM 47 CB LEU A 4 -16.173 -5.596 0.406 1.00 1.00 C ATOM 48 CG LEU A 4 -16.869 -4.269 0.052 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.877 -3.097 0.026 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.650 -4.336 -1.266 1.00 1.00 C ATOM 0 HA LEU A 4 -14.888 -5.327 -1.299 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.935 -6.338 0.644 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.577 -5.450 1.307 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.593 -4.094 0.847 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.406 -2.178 -0.228 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.414 -2.990 1.007 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.106 -3.289 -0.720 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.118 -3.371 -1.461 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.968 -4.580 -2.081 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.420 -5.105 -1.194 1.00 1.00 H new ATOM 62 N SER A 5 -14.211 -8.098 0.377 1.00 1.00 N ATOM 63 CA SER A 5 -13.107 -8.882 0.921 1.00 1.00 C ATOM 64 C SER A 5 -11.966 -8.985 -0.101 1.00 1.00 C ATOM 65 O SER A 5 -10.857 -8.509 0.139 1.00 1.00 O ATOM 66 CB SER A 5 -13.614 -10.261 1.369 1.00 1.00 C ATOM 67 OG SER A 5 -12.574 -10.980 1.998 1.00 1.00 O ATOM 0 H SER A 5 -15.111 -8.578 0.400 1.00 1.00 H new ATOM 0 HA SER A 5 -12.703 -8.379 1.800 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.452 -10.143 2.056 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.983 -10.819 0.508 1.00 1.00 H new ATOM 0 HG SER A 5 -12.907 -11.857 2.281 1.00 1.00 H new ATOM 73 N THR A 6 -12.247 -9.573 -1.266 1.00 1.00 N ATOM 74 CA THR A 6 -11.286 -9.730 -2.341 1.00 1.00 C ATOM 75 C THR A 6 -10.647 -8.386 -2.699 1.00 1.00 C ATOM 76 O THR A 6 -9.426 -8.284 -2.791 1.00 1.00 O ATOM 77 CB THR A 6 -12.014 -10.360 -3.536 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.877 -11.377 -3.063 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.037 -10.956 -4.553 1.00 1.00 C ATOM 0 H THR A 6 -13.166 -9.957 -1.485 1.00 1.00 H new ATOM 0 HA THR A 6 -10.470 -10.383 -2.033 1.00 1.00 H new ATOM 0 HB THR A 6 -12.579 -9.576 -4.040 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.348 -11.784 -3.820 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.595 -11.391 -5.382 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.380 -10.172 -4.930 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.439 -11.730 -4.072 1.00 1.00 H new ATOM 102 N VAL A 8 -10.418 -5.449 -0.917 1.00 1.00 N ATOM 103 CA VAL A 8 -9.592 -4.857 0.124 1.00 1.00 C ATOM 104 C VAL A 8 -8.321 -5.681 0.330 1.00 1.00 C ATOM 105 O VAL A 8 -7.242 -5.109 0.450 1.00 1.00 O ATOM 106 CB VAL A 8 -10.394 -4.589 1.413 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.639 -5.834 2.274 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.683 -3.535 2.270 1.00 1.00 C ATOM 0 HA VAL A 8 -9.264 -3.870 -0.202 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.369 -4.236 1.077 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.209 -5.557 3.160 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.199 -6.570 1.698 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.683 -6.261 2.577 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.259 -3.355 3.177 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.689 -3.893 2.537 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.595 -2.607 1.706 1.00 1.00 H new ATOM 118 N LEU A 9 -8.420 -7.014 0.325 1.00 1.00 N ATOM 119 CA LEU A 9 -7.246 -7.876 0.411 1.00 1.00 C ATOM 120 C LEU A 9 -6.298 -7.594 -0.757 1.00 1.00 C ATOM 121 O LEU A 9 -5.101 -7.389 -0.553 1.00 1.00 O ATOM 122 CB LEU A 9 -7.669 -9.353 0.433 1.00 1.00 C ATOM 123 CG LEU A 9 -8.383 -9.765 1.733 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.050 -11.129 1.528 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.410 -9.856 2.916 1.00 1.00 C ATOM 0 H LEU A 9 -9.305 -7.517 0.262 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.717 -7.662 1.339 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.329 -9.547 -0.412 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.786 -9.978 0.298 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.125 -9.001 1.965 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.558 -11.427 2.445 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.775 -11.061 0.717 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.292 -11.870 1.276 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -7.955 -10.149 3.813 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.642 -10.598 2.699 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.941 -8.885 3.077 1.00 1.00 H new ATOM 137 N GLY A 10 -6.837 -7.568 -1.980 1.00 1.00 N ATOM 138 CA GLY A 10 -6.089 -7.250 -3.186 1.00 1.00 C ATOM 139 C GLY A 10 -5.350 -5.925 -3.026 1.00 1.00 C ATOM 140 O GLY A 10 -4.126 -5.875 -3.176 1.00 1.00 O ATOM 0 H GLY A 10 -7.821 -7.771 -2.155 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.376 -8.047 -3.399 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.768 -7.194 -4.037 1.00 1.00 H new ATOM 144 N LYS A 11 -6.096 -4.865 -2.687 1.00 1.00 N ATOM 145 CA LYS A 11 -5.520 -3.565 -2.386 1.00 1.00 C ATOM 146 C LYS A 11 -4.392 -3.714 -1.376 1.00 1.00 C ATOM 147 O LYS A 11 -3.247 -3.476 -1.729 1.00 1.00 O ATOM 148 CB LYS A 11 -6.565 -2.578 -1.845 1.00 1.00 C ATOM 149 CG LYS A 11 -7.201 -1.705 -2.934 1.00 1.00 C ATOM 150 CD LYS A 11 -7.521 -0.339 -2.312 1.00 1.00 C ATOM 151 CE LYS A 11 -8.011 0.675 -3.350 1.00 1.00 C ATOM 152 NZ LYS A 11 -7.923 2.048 -2.815 1.00 1.00 N ATOM 0 H LYS A 11 -7.113 -4.893 -2.616 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.132 -3.161 -3.321 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.349 -3.135 -1.333 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.095 -1.934 -1.102 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.521 -1.591 -3.778 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.108 -2.172 -3.317 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.282 -0.463 -1.542 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.630 0.051 -1.820 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.413 0.593 -4.257 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.041 0.452 -3.627 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -8.259 2.722 -3.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -8.513 2.127 -1.962 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -6.935 2.264 -2.573 1.00 1.00 H new ATOM 166 N LEU A 12 -4.701 -4.089 -0.133 1.00 1.00 N ATOM 167 CA LEU A 12 -3.723 -4.143 0.943 1.00 1.00 C ATOM 168 C LEU A 12 -2.467 -4.885 0.489 1.00 1.00 C ATOM 169 O LEU A 12 -1.365 -4.368 0.639 1.00 1.00 O ATOM 170 CB LEU A 12 -4.336 -4.786 2.195 1.00 1.00 C ATOM 171 CG LEU A 12 -5.403 -3.906 2.871 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.159 -4.743 3.908 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.788 -2.684 3.567 1.00 1.00 C ATOM 0 H LEU A 12 -5.641 -4.364 0.151 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.430 -3.126 1.202 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.783 -5.742 1.922 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.543 -4.998 2.912 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.077 -3.545 2.095 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.917 -4.126 4.391 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.640 -5.587 3.414 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.459 -5.112 4.658 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.578 -2.093 4.030 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.087 -3.016 4.333 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.261 -2.074 2.833 1.00 1.00 H new ATOM 185 N SER A 13 -2.632 -6.064 -0.115 1.00 1.00 N ATOM 186 CA SER A 13 -1.523 -6.831 -0.663 1.00 1.00 C ATOM 187 C SER A 13 -0.654 -5.962 -1.584 1.00 1.00 C ATOM 188 O SER A 13 0.529 -5.749 -1.311 1.00 1.00 O ATOM 189 CB SER A 13 -2.069 -8.080 -1.370 1.00 1.00 C ATOM 190 OG SER A 13 -1.021 -8.918 -1.819 1.00 1.00 O ATOM 0 H SER A 13 -3.541 -6.510 -0.235 1.00 1.00 H new ATOM 0 HA SER A 13 -0.871 -7.161 0.145 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.713 -8.634 -0.687 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.686 -7.780 -2.217 1.00 1.00 H new ATOM 0 HG SER A 13 -1.399 -9.705 -2.263 1.00 1.00 H new ATOM 196 N GLN A 14 -1.217 -5.468 -2.691 1.00 1.00 N ATOM 197 CA GLN A 14 -0.431 -4.734 -3.677 1.00 1.00 C ATOM 198 C GLN A 14 0.127 -3.436 -3.084 1.00 1.00 C ATOM 199 O GLN A 14 1.313 -3.143 -3.209 1.00 1.00 O ATOM 200 CB GLN A 14 -1.276 -4.442 -4.923 1.00 1.00 C ATOM 201 CG GLN A 14 -1.703 -5.728 -5.640 1.00 1.00 C ATOM 202 CD GLN A 14 -2.388 -5.405 -6.963 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.543 -4.997 -6.989 1.00 1.00 O ATOM 204 NE2 GLN A 14 -1.678 -5.561 -8.078 1.00 1.00 N ATOM 0 H GLN A 14 -2.206 -5.564 -2.922 1.00 1.00 H new ATOM 0 HA GLN A 14 0.415 -5.357 -3.969 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.162 -3.875 -4.636 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.706 -3.816 -5.609 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.831 -6.357 -5.820 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.380 -6.297 -5.004 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -0.718 -5.902 -8.028 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -2.094 -5.339 -8.983 1.00 1.00 H new ATOM 213 N GLU A 15 -0.751 -2.653 -2.467 1.00 1.00 N ATOM 214 CA GLU A 15 -0.506 -1.341 -1.892 1.00 1.00 C ATOM 215 C GLU A 15 0.625 -1.430 -0.857 1.00 1.00 C ATOM 216 O GLU A 15 1.627 -0.723 -0.973 1.00 1.00 O ATOM 217 CB GLU A 15 -1.855 -0.825 -1.347 1.00 1.00 C ATOM 218 CG GLU A 15 -2.010 0.695 -1.220 1.00 1.00 C ATOM 219 CD GLU A 15 -3.479 1.063 -0.997 1.00 1.00 C ATOM 220 OE1 GLU A 15 -4.230 1.110 -2.000 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.845 1.260 0.179 1.00 1.00 O ATOM 0 H GLU A 15 -1.722 -2.942 -2.349 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.151 -0.615 -2.624 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.648 -1.195 -1.997 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -2.016 -1.267 -0.364 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.406 1.061 -0.389 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.639 1.182 -2.122 1.00 1.00 H new ATOM 228 N LEU A 16 0.522 -2.346 0.113 1.00 1.00 N ATOM 229 CA LEU A 16 1.580 -2.551 1.097 1.00 1.00 C ATOM 230 C LEU A 16 2.851 -3.080 0.425 1.00 1.00 C ATOM 231 O LEU A 16 3.949 -2.608 0.727 1.00 1.00 O ATOM 232 CB LEU A 16 1.127 -3.481 2.231 1.00 1.00 C ATOM 233 CG LEU A 16 -0.045 -2.921 3.060 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.569 -4.018 3.993 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.371 -1.706 3.901 1.00 1.00 C ATOM 0 H LEU A 16 -0.287 -2.956 0.234 1.00 1.00 H new ATOM 0 HA LEU A 16 1.807 -1.583 1.544 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.834 -4.441 1.806 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.972 -3.670 2.894 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.820 -2.598 2.365 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.399 -3.628 4.583 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -0.912 -4.866 3.401 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.230 -4.341 4.660 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.487 -1.345 4.468 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.166 -1.995 4.589 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.730 -0.914 3.244 1.00 1.00 H new ATOM 247 N HIS A 17 2.725 -4.044 -0.498 1.00 1.00 N ATOM 248 CA HIS A 17 3.887 -4.556 -1.216 1.00 1.00 C ATOM 249 C HIS A 17 4.626 -3.422 -1.929 1.00 1.00 C ATOM 250 O HIS A 17 5.854 -3.441 -1.969 1.00 1.00 O ATOM 251 CB HIS A 17 3.501 -5.678 -2.191 1.00 1.00 C ATOM 252 CG HIS A 17 4.673 -6.398 -2.831 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.918 -5.867 -3.140 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.670 -7.709 -3.226 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.653 -6.841 -3.708 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.915 -7.968 -3.770 1.00 1.00 N ATOM 0 H HIS A 17 1.839 -4.477 -0.759 1.00 1.00 H new ATOM 0 HA HIS A 17 4.567 -4.991 -0.483 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.891 -6.408 -1.659 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.878 -5.256 -2.980 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.222 -4.909 -2.967 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.852 -8.407 -3.131 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.670 -6.737 -4.058 1.00 1.00 H new ATOM 264 N LYS A 18 3.907 -2.471 -2.527 1.00 1.00 N ATOM 265 CA LYS A 18 4.522 -1.297 -3.125 1.00 1.00 C ATOM 266 C LYS A 18 5.178 -0.456 -2.029 1.00 1.00 C ATOM 267 O LYS A 18 6.371 -0.164 -2.120 1.00 1.00 O ATOM 268 CB LYS A 18 3.485 -0.493 -3.920 1.00 1.00 C ATOM 269 CG LYS A 18 3.087 -1.227 -5.207 1.00 1.00 C ATOM 270 CD LYS A 18 1.902 -0.515 -5.870 1.00 1.00 C ATOM 271 CE LYS A 18 1.503 -1.233 -7.168 1.00 1.00 C ATOM 272 NZ LYS A 18 0.355 -0.580 -7.832 1.00 1.00 N ATOM 0 H LYS A 18 2.891 -2.497 -2.608 1.00 1.00 H new ATOM 0 HA LYS A 18 5.295 -1.605 -3.829 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.601 -0.325 -3.305 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.892 0.487 -4.168 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.933 -1.260 -5.894 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.821 -2.259 -4.980 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.054 -0.491 -5.185 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.166 0.520 -6.086 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.354 -1.250 -7.849 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.251 -2.270 -6.946 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.119 -1.096 -8.703 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.465 -0.586 -7.193 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.603 0.402 -8.068 1.00 1.00 H new ATOM 286 N LEU A 19 4.411 -0.091 -0.995 1.00 1.00 N ATOM 287 CA LEU A 19 4.871 0.743 0.110 1.00 1.00 C ATOM 288 C LEU A 19 6.229 0.277 0.636 1.00 1.00 C ATOM 289 O LEU A 19 7.168 1.067 0.706 1.00 1.00 O ATOM 290 CB LEU A 19 3.817 0.771 1.227 1.00 1.00 C ATOM 291 CG LEU A 19 4.215 1.622 2.446 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.434 3.095 2.080 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.114 1.518 3.507 1.00 1.00 C ATOM 0 H LEU A 19 3.435 -0.375 -0.906 1.00 1.00 H new ATOM 0 HA LEU A 19 5.005 1.759 -0.261 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.882 1.155 0.820 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.626 -0.250 1.557 1.00 1.00 H new ATOM 0 HG LEU A 19 5.160 1.237 2.829 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.713 3.654 2.973 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.231 3.172 1.340 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.514 3.508 1.666 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.387 2.118 4.375 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.174 1.885 3.094 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.996 0.477 3.808 1.00 1.00 H new