USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 9 -4.395 7.279 1.490 1.00 0.00 N ATOM 136 CA HIS A 9 -4.504 6.885 0.096 1.00 0.00 C ATOM 137 C HIS A 9 -3.180 6.279 -0.372 1.00 0.00 C ATOM 138 O HIS A 9 -3.169 5.333 -1.158 1.00 0.00 O ATOM 139 CB HIS A 9 -4.956 8.064 -0.767 1.00 0.00 C ATOM 140 CG HIS A 9 -6.449 8.285 -0.773 1.00 0.00 C ATOM 141 ND1 HIS A 9 -7.264 7.868 -1.812 1.00 0.00 N ATOM 142 CD2 HIS A 9 -7.266 8.882 0.141 1.00 0.00 C ATOM 143 CE1 HIS A 9 -8.513 8.204 -1.525 1.00 0.00 C ATOM 144 NE2 HIS A 9 -8.512 8.834 -0.314 1.00 0.00 N ATOM 0 HA HIS A 9 -5.271 6.117 -0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.467 8.970 -0.411 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.619 7.901 -1.791 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.952 9.320 1.077 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -9.379 8.013 -2.141 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -9.333 9.206 0.163 1.00 0.00 H new ATOM 152 N ILE A 10 -2.094 6.850 0.130 1.00 0.00 N ATOM 153 CA ILE A 10 -0.767 6.378 -0.227 1.00 0.00 C ATOM 154 C ILE A 10 -0.604 4.929 0.237 1.00 0.00 C ATOM 155 O ILE A 10 -0.378 4.035 -0.576 1.00 0.00 O ATOM 156 CB ILE A 10 0.303 7.324 0.321 1.00 0.00 C ATOM 157 CG1 ILE A 10 0.105 8.744 -0.214 1.00 0.00 C ATOM 158 CG2 ILE A 10 1.707 6.792 0.028 1.00 0.00 C ATOM 159 CD1 ILE A 10 0.267 8.785 -1.735 1.00 0.00 C ATOM 0 H ILE A 10 -2.107 7.635 0.781 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.639 6.382 -1.309 1.00 0.00 H new ATOM 0 HB ILE A 10 0.196 7.370 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.887 9.104 0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.827 9.415 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.449 7.483 0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.831 5.816 0.496 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.843 6.698 -1.049 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.121 9.806 -2.089 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.268 8.447 -2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.473 8.131 -2.197 1.00 0.00 H new ATOM 170 N ILE A 11 -0.725 4.744 1.544 1.00 0.00 N ATOM 171 CA ILE A 11 -0.593 3.419 2.126 1.00 0.00 C ATOM 172 C ILE A 11 -1.632 2.486 1.501 1.00 0.00 C ATOM 173 O ILE A 11 -1.516 1.265 1.601 1.00 0.00 O ATOM 174 CB ILE A 11 -0.673 3.494 3.652 1.00 0.00 C ATOM 175 CG1 ILE A 11 0.683 3.871 4.255 1.00 0.00 C ATOM 176 CG2 ILE A 11 -1.218 2.190 4.238 1.00 0.00 C ATOM 177 CD1 ILE A 11 1.188 5.196 3.681 1.00 0.00 C ATOM 0 H ILE A 11 -0.913 5.489 2.215 1.00 0.00 H new ATOM 0 HA ILE A 11 0.388 3.000 1.901 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.375 4.284 3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.594 3.950 5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.408 3.083 4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.264 2.271 5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.218 2.004 3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.561 1.365 3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.153 5.441 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.299 5.106 2.600 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.473 5.987 3.907 1.00 0.00 H new ATOM 188 N GLN A 12 -2.625 3.096 0.871 1.00 0.00 N ATOM 189 CA GLN A 12 -3.684 2.335 0.230 1.00 0.00 C ATOM 190 C GLN A 12 -3.140 1.596 -0.994 1.00 0.00 C ATOM 191 O GLN A 12 -3.285 0.378 -1.103 1.00 0.00 O ATOM 192 CB GLN A 12 -4.856 3.241 -0.153 1.00 0.00 C ATOM 193 CG GLN A 12 -6.188 2.628 0.282 1.00 0.00 C ATOM 194 CD GLN A 12 -7.367 3.468 -0.215 1.00 0.00 C ATOM 195 OE1 GLN A 12 -7.955 4.251 0.512 1.00 0.00 O ATOM 196 NE2 GLN A 12 -7.677 3.262 -1.491 1.00 0.00 N ATOM 0 H GLN A 12 -2.719 4.109 0.791 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.055 1.597 0.941 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.732 4.218 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.860 3.400 -1.231 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.270 1.613 -0.108 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.221 2.556 1.369 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.143 2.591 -2.044 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.449 3.775 -1.918 1.00 0.00 H new ATOM 203 N VAL A 13 -2.526 2.361 -1.884 1.00 0.00 N ATOM 204 CA VAL A 13 -1.959 1.793 -3.095 1.00 0.00 C ATOM 205 C VAL A 13 -0.920 0.736 -2.720 1.00 0.00 C ATOM 206 O VAL A 13 -1.130 -0.455 -2.950 1.00 0.00 O ATOM 207 CB VAL A 13 -1.387 2.906 -3.977 1.00 0.00 C ATOM 208 CG1 VAL A 13 -0.753 2.330 -5.245 1.00 0.00 C ATOM 209 CG2 VAL A 13 -2.462 3.939 -4.322 1.00 0.00 C ATOM 0 H VAL A 13 -2.409 3.370 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.732 1.296 -3.681 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.605 3.412 -3.412 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.355 3.142 -5.854 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.055 1.651 -4.972 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.507 1.786 -5.814 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.030 4.719 -4.949 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.276 3.452 -4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.847 4.384 -3.404 1.00 0.00 H new ATOM 219 N VAL A 14 0.180 1.206 -2.150 1.00 0.00 N ATOM 220 CA VAL A 14 1.252 0.315 -1.741 1.00 0.00 C ATOM 221 C VAL A 14 0.652 -0.998 -1.235 1.00 0.00 C ATOM 222 O VAL A 14 0.876 -2.055 -1.823 1.00 0.00 O ATOM 223 CB VAL A 14 2.140 1.006 -0.704 1.00 0.00 C ATOM 224 CG1 VAL A 14 3.511 1.342 -1.294 1.00 0.00 C ATOM 225 CG2 VAL A 14 1.460 2.259 -0.148 1.00 0.00 C ATOM 0 H VAL A 14 0.352 2.194 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 14 1.893 0.074 -2.589 1.00 0.00 H new ATOM 0 HB VAL A 14 2.292 0.313 0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.123 1.832 -0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.002 0.425 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.386 2.009 -2.147 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.112 2.731 0.587 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.264 2.958 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.519 1.982 0.327 1.00 0.00 H new ATOM 235 N ILE A 15 -0.098 -0.889 -0.148 1.00 0.00 N ATOM 236 CA ILE A 15 -0.731 -2.055 0.445 1.00 0.00 C ATOM 237 C ILE A 15 -1.422 -2.867 -0.652 1.00 0.00 C ATOM 238 O ILE A 15 -1.255 -4.085 -0.726 1.00 0.00 O ATOM 239 CB ILE A 15 -1.666 -1.637 1.580 1.00 0.00 C ATOM 240 CG1 ILE A 15 -0.871 -1.210 2.816 1.00 0.00 C ATOM 241 CG2 ILE A 15 -2.670 -2.747 1.901 1.00 0.00 C ATOM 242 CD1 ILE A 15 -1.791 -1.031 4.026 1.00 0.00 C ATOM 0 H ILE A 15 -0.282 -0.011 0.338 1.00 0.00 H new ATOM 0 HA ILE A 15 0.017 -2.704 0.901 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.238 -0.770 1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.111 -1.959 3.040 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.348 -0.276 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.323 -2.424 2.712 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.269 -2.963 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.134 -3.646 2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.200 -0.728 4.890 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.535 -0.265 3.807 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.294 -1.973 4.243 1.00 0.00 H new ATOM 253 N SER A 16 -2.182 -2.162 -1.477 1.00 0.00 N ATOM 254 CA SER A 16 -2.897 -2.803 -2.568 1.00 0.00 C ATOM 255 C SER A 16 -1.910 -3.513 -3.496 1.00 0.00 C ATOM 256 O SER A 16 -2.262 -4.497 -4.145 1.00 0.00 O ATOM 257 CB SER A 16 -3.729 -1.787 -3.353 1.00 0.00 C ATOM 258 OG SER A 16 -5.117 -2.108 -3.339 1.00 0.00 O ATOM 0 H SER A 16 -2.318 -1.153 -1.412 1.00 0.00 H new ATOM 0 HA SER A 16 -3.579 -3.540 -2.144 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.582 -0.794 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.376 -1.749 -4.384 1.00 0.00 H new ATOM 0 HG SER A 16 -5.614 -1.435 -3.849 1.00 0.00 H new ATOM 263 N TYR A 17 -0.695 -2.987 -3.529 1.00 0.00 N ATOM 264 CA TYR A 17 0.345 -3.558 -4.367 1.00 0.00 C ATOM 265 C TYR A 17 1.173 -4.584 -3.591 1.00 0.00 C ATOM 266 O TYR A 17 1.840 -5.428 -4.189 1.00 0.00 O ATOM 267 CB TYR A 17 1.249 -2.391 -4.772 1.00 0.00 C ATOM 268 CG TYR A 17 2.542 -2.818 -5.470 1.00 0.00 C ATOM 269 CD1 TYR A 17 3.520 -3.487 -4.762 1.00 0.00 C ATOM 270 CD2 TYR A 17 2.729 -2.537 -6.807 1.00 0.00 C ATOM 271 CE1 TYR A 17 4.736 -3.889 -5.419 1.00 0.00 C ATOM 272 CE2 TYR A 17 3.945 -2.938 -7.465 1.00 0.00 C ATOM 273 CZ TYR A 17 4.889 -3.595 -6.738 1.00 0.00 C ATOM 274 OH TYR A 17 6.038 -3.975 -7.359 1.00 0.00 O ATOM 0 H TYR A 17 -0.407 -2.171 -2.989 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.091 -4.067 -5.227 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.693 -1.727 -5.434 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.502 -1.815 -3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.373 -3.709 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.962 -2.016 -7.361 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.510 -4.412 -4.877 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.104 -2.722 -8.511 1.00 0.00 H new ATOM 0 HH TYR A 17 6.008 -3.700 -8.299 1.00 0.00 H new ATOM 283 N PHE A 18 1.102 -4.479 -2.273 1.00 0.00 N ATOM 284 CA PHE A 18 1.836 -5.388 -1.410 1.00 0.00 C ATOM 285 C PHE A 18 0.997 -6.620 -1.069 1.00 0.00 C ATOM 286 O PHE A 18 1.491 -7.745 -1.116 1.00 0.00 O ATOM 287 CB PHE A 18 2.148 -4.625 -0.119 1.00 0.00 C ATOM 288 CG PHE A 18 3.256 -3.581 -0.266 1.00 0.00 C ATOM 289 CD1 PHE A 18 4.366 -3.864 -0.999 1.00 0.00 C ATOM 290 CD2 PHE A 18 3.131 -2.368 0.336 1.00 0.00 C ATOM 291 CE1 PHE A 18 5.395 -2.895 -1.135 1.00 0.00 C ATOM 292 CE2 PHE A 18 4.160 -1.398 0.200 1.00 0.00 C ATOM 293 CZ PHE A 18 5.270 -1.683 -0.533 1.00 0.00 C ATOM 0 H PHE A 18 0.547 -3.778 -1.781 1.00 0.00 H new ATOM 0 HA PHE A 18 2.742 -5.727 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.240 -4.130 0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.436 -5.339 0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.465 -4.827 -1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.249 -2.142 0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.277 -3.121 -1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.061 -0.435 0.678 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.052 -0.946 -0.637 1.00 0.00 H new ATOM 302 N LEU A 19 -0.259 -6.367 -0.734 1.00 0.00 N ATOM 303 CA LEU A 19 -1.173 -7.441 -0.386 1.00 0.00 C ATOM 304 C LEU A 19 -1.134 -8.512 -1.478 1.00 0.00 C ATOM 305 O LEU A 19 -1.181 -9.705 -1.184 1.00 0.00 O ATOM 306 CB LEU A 19 -2.574 -6.888 -0.117 1.00 0.00 C ATOM 307 CG LEU A 19 -3.555 -7.846 0.562 1.00 0.00 C ATOM 308 CD1 LEU A 19 -4.475 -8.508 -0.467 1.00 0.00 C ATOM 309 CD2 LEU A 19 -2.813 -8.878 1.414 1.00 0.00 C ATOM 0 H LEU A 19 -0.666 -5.432 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.861 -7.920 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.478 -5.997 0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.006 -6.570 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.187 -7.267 1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.163 -9.184 0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.043 -7.741 -0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.875 -9.071 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.534 -9.546 1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.141 -9.457 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.235 -8.367 2.184 1.00 0.00 H new ATOM 320 N MET A 20 -1.048 -8.046 -2.715 1.00 0.00 N ATOM 321 CA MET A 20 -1.001 -8.949 -3.853 1.00 0.00 C ATOM 322 C MET A 20 0.340 -9.681 -3.917 1.00 0.00 C ATOM 323 O MET A 20 0.550 -10.525 -4.788 1.00 0.00 O ATOM 324 CB MET A 20 -1.213 -8.155 -5.144 1.00 0.00 C ATOM 325 CG MET A 20 -0.053 -7.188 -5.389 1.00 0.00 C ATOM 326 SD MET A 20 -0.004 -6.716 -7.110 1.00 0.00 S ATOM 327 CE MET A 20 1.722 -7.001 -7.460 1.00 0.00 C ATOM 0 H MET A 20 -1.010 -7.055 -2.955 1.00 0.00 H new ATOM 0 HA MET A 20 -1.792 -9.690 -3.738 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.304 -8.841 -5.986 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.148 -7.599 -5.084 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.169 -6.303 -4.764 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.889 -7.658 -5.105 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.928 -6.754 -8.502 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.333 -6.374 -6.811 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.961 -8.049 -7.281 1.00 0.00 H new ATOM 335 N LEU A 21 1.214 -9.333 -2.985 1.00 0.00 N ATOM 336 CA LEU A 21 2.530 -9.946 -2.925 1.00 0.00 C ATOM 337 C LEU A 21 2.631 -10.802 -1.660 1.00 0.00 C ATOM 338 O LEU A 21 3.337 -11.809 -1.645 1.00 0.00 O ATOM 339 CB LEU A 21 3.623 -8.881 -3.035 1.00 0.00 C ATOM 340 CG LEU A 21 3.810 -8.253 -4.419 1.00 0.00 C ATOM 341 CD1 LEU A 21 4.683 -7.000 -4.338 1.00 0.00 C ATOM 342 CD2 LEU A 21 4.365 -9.275 -5.413 1.00 0.00 C ATOM 0 H LEU A 21 1.037 -8.633 -2.264 1.00 0.00 H new ATOM 0 HA LEU A 21 2.679 -10.612 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.401 -8.086 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.569 -9.327 -2.729 1.00 0.00 H new ATOM 0 HG LEU A 21 2.833 -7.941 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.800 -6.573 -5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.210 -6.268 -3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.662 -7.264 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.489 -8.804 -6.388 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.330 -9.638 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.672 -10.112 -5.499 1.00 0.00 H new ATOM 353 N ILE A 22 1.916 -10.370 -0.633 1.00 0.00 N ATOM 354 CA ILE A 22 1.916 -11.085 0.632 1.00 0.00 C ATOM 355 C ILE A 22 1.466 -12.529 0.398 1.00 0.00 C ATOM 356 O ILE A 22 2.290 -13.441 0.367 1.00 0.00 O ATOM 357 CB ILE A 22 1.075 -10.338 1.669 1.00 0.00 C ATOM 358 CG1 ILE A 22 1.492 -8.869 1.759 1.00 0.00 C ATOM 359 CG2 ILE A 22 1.135 -11.037 3.030 1.00 0.00 C ATOM 360 CD1 ILE A 22 2.400 -8.630 2.968 1.00 0.00 C ATOM 0 H ILE A 22 1.332 -9.534 -0.650 1.00 0.00 H new ATOM 0 HA ILE A 22 2.924 -11.129 1.045 1.00 0.00 H new ATOM 0 HB ILE A 22 0.035 -10.357 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.012 -8.578 0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.605 -8.240 1.835 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.529 -10.486 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.751 -12.053 2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.168 -11.071 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.682 -7.578 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.869 -8.899 3.881 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.297 -9.243 2.876 1.00 0.00 H new