USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 13 THR OG1 : rot -150:sc= 0 USER MOD Single : A 18 MET CE :methyl 179:sc= 0 (180deg=-7.54e-05) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -73:sc= 0.438 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00157 X(o=-0.0016,f=-0.0016) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 10 1.532 13.753 2.334 1.00 0.00 N ATOM 127 CA LEU A 10 1.572 12.342 2.730 1.00 0.00 C ATOM 128 C LEU A 10 0.719 11.370 1.903 1.00 0.00 C ATOM 129 O LEU A 10 1.361 10.448 1.404 1.00 0.00 O ATOM 130 CB LEU A 10 1.502 12.278 4.265 1.00 0.00 C ATOM 131 CG LEU A 10 1.117 11.090 5.168 1.00 0.00 C ATOM 132 CD1 LEU A 10 1.998 10.921 6.403 1.00 0.00 C ATOM 133 CD2 LEU A 10 -0.326 11.253 5.619 1.00 0.00 C ATOM 0 HA LEU A 10 2.528 11.905 2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.495 12.576 4.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.817 13.077 4.547 1.00 0.00 H new ATOM 0 HG LEU A 10 1.259 10.195 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.655 10.062 6.980 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.031 10.762 6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.938 11.819 7.018 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.604 10.415 6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.430 12.184 6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.979 11.276 4.747 1.00 0.00 H new ATOM 144 N ALA A 11 -0.558 11.590 1.565 1.00 0.00 N ATOM 145 CA ALA A 11 -1.433 10.700 0.788 1.00 0.00 C ATOM 146 C ALA A 11 -1.110 10.398 -0.686 1.00 0.00 C ATOM 147 O ALA A 11 -1.543 9.356 -1.192 1.00 0.00 O ATOM 148 CB ALA A 11 -2.821 11.292 0.906 1.00 0.00 C ATOM 0 H ALA A 11 -1.038 12.446 1.843 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.294 9.710 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.527 10.677 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.116 11.323 1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.821 12.303 0.500 1.00 0.00 H new ATOM 154 N ILE A 12 -0.043 11.083 -1.116 1.00 0.00 N ATOM 155 CA ILE A 12 0.867 10.807 -2.240 1.00 0.00 C ATOM 156 C ILE A 12 2.205 10.155 -1.825 1.00 0.00 C ATOM 157 O ILE A 12 2.411 9.063 -2.357 1.00 0.00 O ATOM 158 CB ILE A 12 0.841 11.937 -3.322 1.00 0.00 C ATOM 159 CG1 ILE A 12 -0.013 11.948 -4.619 1.00 0.00 C ATOM 160 CG2 ILE A 12 2.099 12.712 -3.707 1.00 0.00 C ATOM 161 CD1 ILE A 12 -0.324 10.775 -5.532 1.00 0.00 C ATOM 0 H ILE A 12 0.236 11.937 -0.634 1.00 0.00 H new ATOM 0 HA ILE A 12 0.472 9.974 -2.822 1.00 0.00 H new ATOM 0 HB ILE A 12 0.247 12.361 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.984 12.343 -4.320 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.451 12.696 -5.262 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.853 13.446 -4.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.495 13.223 -2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.848 12.021 -4.093 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.949 11.113 -6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.606 10.364 -5.925 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.852 10.005 -4.969 1.00 0.00 H new ATOM 172 N THR A 13 3.000 10.665 -0.864 1.00 0.00 N ATOM 173 CA THR A 13 4.289 10.209 -0.294 1.00 0.00 C ATOM 174 C THR A 13 4.410 8.768 0.229 1.00 0.00 C ATOM 175 O THR A 13 4.893 7.947 -0.554 1.00 0.00 O ATOM 176 CB THR A 13 4.963 11.403 0.443 1.00 0.00 C ATOM 177 OG1 THR A 13 6.231 11.668 -0.171 1.00 0.00 O ATOM 178 CG2 THR A 13 5.130 11.774 1.918 1.00 0.00 C ATOM 0 H THR A 13 2.713 11.529 -0.403 1.00 0.00 H new ATOM 0 HA THR A 13 4.968 9.948 -1.106 1.00 0.00 H new ATOM 0 HB THR A 13 4.035 11.965 0.340 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.848 12.033 0.497 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.677 12.713 1.997 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.148 11.886 2.378 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.683 10.987 2.431 1.00 0.00 H new ATOM 186 N PHE A 14 3.590 8.497 1.248 1.00 0.00 N ATOM 187 CA PHE A 14 2.877 7.352 1.835 1.00 0.00 C ATOM 188 C PHE A 14 2.030 6.422 0.967 1.00 0.00 C ATOM 189 O PHE A 14 2.240 5.214 1.113 1.00 0.00 O ATOM 190 CB PHE A 14 2.285 7.865 3.166 1.00 0.00 C ATOM 191 CG PHE A 14 0.902 7.558 3.694 1.00 0.00 C ATOM 192 CD1 PHE A 14 -0.201 8.039 3.005 1.00 0.00 C ATOM 193 CD2 PHE A 14 0.674 6.665 4.738 1.00 0.00 C ATOM 194 CE1 PHE A 14 -1.448 7.480 3.211 1.00 0.00 C ATOM 195 CE2 PHE A 14 -0.587 6.137 4.979 1.00 0.00 C ATOM 196 CZ PHE A 14 -1.653 6.506 4.176 1.00 0.00 C ATOM 0 H PHE A 14 3.354 9.300 1.831 1.00 0.00 H new ATOM 0 HA PHE A 14 3.598 6.552 2.003 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.977 7.539 3.942 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.349 8.952 3.118 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.085 8.853 2.305 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.497 6.377 5.375 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.281 7.809 2.607 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.736 5.440 5.791 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.622 6.045 4.299 1.00 0.00 H new ATOM 205 N GLY A 15 1.481 7.006 -0.099 1.00 0.00 N ATOM 206 CA GLY A 15 0.418 6.512 -0.963 1.00 0.00 C ATOM 207 C GLY A 15 0.827 5.730 -2.200 1.00 0.00 C ATOM 208 O GLY A 15 0.009 4.897 -2.594 1.00 0.00 O ATOM 0 H GLY A 15 1.803 7.924 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.235 5.877 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.177 7.366 -1.286 1.00 0.00 H new ATOM 212 N ILE A 16 1.964 6.095 -2.805 1.00 0.00 N ATOM 213 CA ILE A 16 2.889 5.291 -3.611 1.00 0.00 C ATOM 214 C ILE A 16 3.541 4.060 -2.941 1.00 0.00 C ATOM 215 O ILE A 16 3.404 3.022 -3.604 1.00 0.00 O ATOM 216 CB ILE A 16 3.607 6.295 -4.553 1.00 0.00 C ATOM 217 CG1 ILE A 16 3.586 6.249 -6.083 1.00 0.00 C ATOM 218 CG2 ILE A 16 5.016 6.648 -4.155 1.00 0.00 C ATOM 219 CD1 ILE A 16 2.332 6.481 -6.892 1.00 0.00 C ATOM 0 H ILE A 16 2.291 7.058 -2.734 1.00 0.00 H new ATOM 0 HA ILE A 16 2.431 4.572 -4.290 1.00 0.00 H new ATOM 0 HB ILE A 16 2.837 7.036 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.316 6.982 -6.425 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.962 5.267 -6.369 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.431 7.354 -4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.011 7.100 -3.163 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.627 5.745 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.564 6.398 -7.954 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.583 5.735 -6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.943 7.477 -6.682 1.00 0.00 H new ATOM 230 N VAL A 17 3.828 4.093 -1.614 1.00 0.00 N ATOM 231 CA VAL A 17 4.278 3.054 -0.676 1.00 0.00 C ATOM 232 C VAL A 17 3.163 2.107 -0.190 1.00 0.00 C ATOM 233 O VAL A 17 3.460 0.906 -0.139 1.00 0.00 O ATOM 234 CB VAL A 17 5.131 3.545 0.527 1.00 0.00 C ATOM 235 CG1 VAL A 17 6.513 2.919 0.609 1.00 0.00 C ATOM 236 CG2 VAL A 17 5.642 4.971 0.470 1.00 0.00 C ATOM 0 H VAL A 17 3.732 4.979 -1.117 1.00 0.00 H new ATOM 0 HA VAL A 17 4.954 2.480 -1.310 1.00 0.00 H new ATOM 0 HB VAL A 17 4.408 3.324 1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.041 3.316 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.417 1.838 0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.073 3.154 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.221 5.186 1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.275 5.096 -0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.798 5.658 0.409 1.00 0.00 H new ATOM 246 N MET A 18 1.934 2.610 0.074 1.00 0.00 N ATOM 247 CA MET A 18 0.664 1.878 0.161 1.00 0.00 C ATOM 248 C MET A 18 0.053 1.298 -1.125 1.00 0.00 C ATOM 249 O MET A 18 -0.298 0.124 -0.991 1.00 0.00 O ATOM 250 CB MET A 18 -0.329 2.704 0.991 1.00 0.00 C ATOM 251 CG MET A 18 -0.426 2.528 2.502 1.00 0.00 C ATOM 252 SD MET A 18 -2.104 2.629 3.161 1.00 0.00 S ATOM 253 CE MET A 18 -1.772 2.473 4.914 1.00 0.00 C ATOM 0 H MET A 18 1.803 3.607 0.242 1.00 0.00 H new ATOM 0 HA MET A 18 0.918 0.945 0.664 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.104 3.754 0.806 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.322 2.514 0.583 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.001 1.561 2.770 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.187 3.290 2.984 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.708 2.534 5.468 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.296 1.512 5.110 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.109 3.278 5.232 1.00 0.00 H new ATOM 261 N MET A 19 0.294 1.852 -2.329 1.00 0.00 N ATOM 262 CA MET A 19 0.027 1.325 -3.671 1.00 0.00 C ATOM 263 C MET A 19 0.954 0.197 -4.140 1.00 0.00 C ATOM 264 O MET A 19 0.350 -0.836 -4.439 1.00 0.00 O ATOM 265 CB MET A 19 -0.152 2.523 -4.634 1.00 0.00 C ATOM 266 CG MET A 19 -0.896 2.536 -5.969 1.00 0.00 C ATOM 267 SD MET A 19 -2.525 1.769 -6.104 1.00 0.00 S ATOM 268 CE MET A 19 -3.315 2.677 -7.431 1.00 0.00 C ATOM 0 H MET A 19 0.725 2.775 -2.385 1.00 0.00 H new ATOM 0 HA MET A 19 -0.910 0.769 -3.653 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.620 3.305 -4.036 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.859 2.860 -4.865 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.003 3.578 -6.270 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.250 2.056 -6.704 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.319 2.284 -7.593 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.377 3.732 -7.164 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.731 2.568 -8.345 1.00 0.00 H new ATOM 276 N THR A 20 2.224 0.199 -3.707 1.00 0.00 N ATOM 277 CA THR A 20 3.272 -0.779 -3.992 1.00 0.00 C ATOM 278 C THR A 20 3.237 -2.050 -3.132 1.00 0.00 C ATOM 279 O THR A 20 3.226 -3.073 -3.813 1.00 0.00 O ATOM 280 CB THR A 20 4.709 -0.211 -4.063 1.00 0.00 C ATOM 281 OG1 THR A 20 5.108 0.691 -3.020 1.00 0.00 O ATOM 282 CG2 THR A 20 5.125 0.424 -5.390 1.00 0.00 C ATOM 0 H THR A 20 2.566 0.945 -3.101 1.00 0.00 H new ATOM 0 HA THR A 20 3.002 -1.077 -5.005 1.00 0.00 H new ATOM 0 HB THR A 20 5.238 -1.155 -3.930 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.665 1.556 -3.148 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.151 0.784 -5.315 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.058 -0.318 -6.185 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.463 1.259 -5.617 1.00 0.00 H new ATOM 290 N LEU A 21 2.820 -1.982 -1.860 1.00 0.00 N ATOM 291 CA LEU A 21 2.211 -2.992 -0.974 1.00 0.00 C ATOM 292 C LEU A 21 0.816 -3.539 -1.336 1.00 0.00 C ATOM 293 O LEU A 21 0.888 -4.751 -1.532 1.00 0.00 O ATOM 294 CB LEU A 21 2.373 -2.749 0.539 1.00 0.00 C ATOM 295 CG LEU A 21 3.572 -3.287 1.340 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.535 -2.624 2.708 1.00 0.00 C ATOM 297 CD2 LEU A 21 3.597 -4.769 1.687 1.00 0.00 C ATOM 0 H LEU A 21 2.914 -1.098 -1.359 1.00 0.00 H new ATOM 0 HA LEU A 21 2.871 -3.823 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.361 -1.669 0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.477 -3.145 1.016 1.00 0.00 H new ATOM 0 HG LEU A 21 4.420 -3.084 0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.372 -2.981 3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.608 -1.543 2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.599 -2.873 3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.502 -4.995 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.723 -5.017 2.289 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.584 -5.358 0.770 1.00 0.00 H new ATOM 308 N ILE A 22 -0.193 -2.814 -1.858 1.00 0.00 N ATOM 309 CA ILE A 22 -1.518 -3.252 -2.349 1.00 0.00 C ATOM 310 C ILE A 22 -1.597 -4.112 -3.618 1.00 0.00 C ATOM 311 O ILE A 22 -2.277 -5.143 -3.617 1.00 0.00 O ATOM 312 CB ILE A 22 -2.695 -2.277 -2.162 1.00 0.00 C ATOM 313 CG1 ILE A 22 -4.118 -2.795 -2.331 1.00 0.00 C ATOM 314 CG2 ILE A 22 -2.654 -0.904 -2.765 1.00 0.00 C ATOM 315 CD1 ILE A 22 -4.909 -3.305 -1.153 1.00 0.00 C ATOM 0 H ILE A 22 -0.091 -1.804 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.682 -4.010 -1.583 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.458 -2.180 -1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.699 -1.989 -2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.078 -3.603 -3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.574 -0.372 -2.521 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.801 -0.356 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.558 -0.985 -3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.895 -3.626 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.387 -4.149 -0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.018 -2.509 -0.416 1.00 0.00 H new ATOM 326 N VAL A 23 -0.804 -3.707 -4.616 1.00 0.00 N ATOM 327 CA VAL A 23 -0.487 -4.233 -5.939 1.00 0.00 C ATOM 328 C VAL A 23 0.531 -5.383 -5.809 1.00 0.00 C ATOM 329 O VAL A 23 0.494 -6.274 -6.664 1.00 0.00 O ATOM 330 CB VAL A 23 -0.054 -2.987 -6.750 1.00 0.00 C ATOM 331 CG1 VAL A 23 0.381 -3.386 -8.151 1.00 0.00 C ATOM 332 CG2 VAL A 23 -1.114 -1.981 -7.185 1.00 0.00 C ATOM 0 H VAL A 23 -0.279 -2.844 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.310 -4.710 -6.471 1.00 0.00 H new ATOM 0 HB VAL A 23 0.660 -2.565 -6.042 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.682 -2.497 -8.706 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.222 -4.076 -8.088 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.449 -3.871 -8.665 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.641 -1.172 -7.742 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.848 -2.477 -7.820 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.612 -1.574 -6.305 1.00 0.00 H new ATOM 342 N ILE A 24 1.243 -5.437 -4.664 1.00 0.00 N ATOM 343 CA ILE A 24 2.034 -6.536 -4.107 1.00 0.00 C ATOM 344 C ILE A 24 1.355 -7.645 -3.279 1.00 0.00 C ATOM 345 O ILE A 24 1.481 -8.802 -3.687 1.00 0.00 O ATOM 346 CB ILE A 24 3.503 -6.066 -3.904 1.00 0.00 C ATOM 347 CG1 ILE A 24 4.626 -6.328 -4.916 1.00 0.00 C ATOM 348 CG2 ILE A 24 4.142 -6.360 -2.564 1.00 0.00 C ATOM 349 CD1 ILE A 24 4.660 -5.461 -6.145 1.00 0.00 C ATOM 0 H ILE A 24 1.276 -4.624 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 24 2.124 -7.359 -4.816 1.00 0.00 H new ATOM 0 HB ILE A 24 3.179 -5.036 -4.051 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.579 -6.218 -4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.555 -7.367 -5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.164 -5.980 -2.557 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.569 -5.875 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.154 -7.437 -2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.502 -5.753 -6.773 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.732 -5.584 -6.703 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.771 -4.417 -5.851 1.00 0.00 H new ATOM 360 N TYR A 25 0.411 -7.242 -2.419 1.00 0.00 N ATOM 361 CA TYR A 25 -0.694 -7.929 -1.720 1.00 0.00 C ATOM 362 C TYR A 25 -1.753 -8.646 -2.582 1.00 0.00 C ATOM 363 O TYR A 25 -1.857 -9.844 -2.312 1.00 0.00 O ATOM 364 CB TYR A 25 -1.076 -7.089 -0.489 1.00 0.00 C ATOM 365 CG TYR A 25 -0.495 -7.307 0.907 1.00 0.00 C ATOM 366 CD1 TYR A 25 0.837 -7.595 1.227 1.00 0.00 C ATOM 367 CD2 TYR A 25 -1.329 -7.023 1.989 1.00 0.00 C ATOM 368 CE1 TYR A 25 1.256 -7.650 2.558 1.00 0.00 C ATOM 369 CE2 TYR A 25 -0.911 -7.032 3.312 1.00 0.00 C ATOM 370 CZ TYR A 25 0.397 -7.358 3.609 1.00 0.00 C ATOM 371 OH TYR A 25 0.841 -7.265 4.914 1.00 0.00 O ATOM 0 H TYR A 25 0.403 -6.258 -2.151 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.367 -8.886 -1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.862 -6.052 -0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.158 -7.175 -0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.549 -7.777 0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.362 -6.782 1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.277 -7.927 2.776 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.604 -6.786 4.103 1.00 0.00 H new ATOM 0 HH TYR A 25 0.086 -7.052 5.502 1.00 0.00 H new ATOM 380 N HIS A 26 -1.932 -8.208 -3.837 1.00 0.00 N ATOM 381 CA HIS A 26 -2.538 -8.863 -5.005 1.00 0.00 C ATOM 382 C HIS A 26 -1.741 -9.928 -5.781 1.00 0.00 C ATOM 383 O HIS A 26 -2.384 -10.743 -6.452 1.00 0.00 O ATOM 384 CB HIS A 26 -3.103 -7.705 -5.858 1.00 0.00 C ATOM 385 CG HIS A 26 -3.939 -7.743 -7.109 1.00 0.00 C ATOM 386 ND1 HIS A 26 -5.258 -8.107 -7.268 1.00 0.00 N ATOM 387 CD2 HIS A 26 -3.367 -7.942 -8.309 1.00 0.00 C ATOM 388 CE1 HIS A 26 -5.466 -8.541 -8.500 1.00 0.00 C ATOM 389 NE2 HIS A 26 -4.328 -8.442 -9.164 1.00 0.00 N ATOM 0 H HIS A 26 -1.616 -7.271 -4.087 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.307 -9.549 -4.649 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.686 -7.108 -5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.229 -7.114 -6.131 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.335 -7.745 -8.560 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.401 -8.911 -8.894 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.184 -8.693 -10.142 1.00 0.00 H new ATOM 397 N ALA A 27 -0.418 -10.007 -5.565 1.00 0.00 N ATOM 398 CA ALA A 27 0.513 -11.041 -6.045 1.00 0.00 C ATOM 399 C ALA A 27 0.870 -12.192 -5.085 1.00 0.00 C ATOM 400 O ALA A 27 1.030 -13.307 -5.592 1.00 0.00 O ATOM 401 CB ALA A 27 1.693 -10.276 -6.637 1.00 0.00 C ATOM 0 H ALA A 27 0.064 -9.299 -5.011 1.00 0.00 H new ATOM 0 HA ALA A 27 0.014 -11.653 -6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.431 -10.983 -7.017 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.344 -9.643 -7.453 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.148 -9.655 -5.865 1.00 0.00 H new ATOM 407 N VAL A 28 0.566 -11.995 -3.794 1.00 0.00 N ATOM 408 CA VAL A 28 0.724 -12.844 -2.609 1.00 0.00 C ATOM 409 C VAL A 28 -0.573 -13.507 -2.106 1.00 0.00 C ATOM 410 O VAL A 28 -0.639 -14.722 -2.317 1.00 0.00 O ATOM 411 CB VAL A 28 1.707 -12.213 -1.578 1.00 0.00 C ATOM 412 CG1 VAL A 28 2.682 -11.138 -2.030 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.408 -11.847 -0.131 1.00 0.00 C ATOM 0 H VAL A 28 0.143 -11.108 -3.522 1.00 0.00 H new ATOM 0 HA VAL A 28 1.247 -13.753 -2.905 1.00 0.00 H new ATOM 0 HB VAL A 28 2.060 -13.244 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.286 -10.815 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.332 -11.540 -2.807 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.128 -10.287 -2.425 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.301 -11.425 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.602 -11.113 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.106 -12.741 0.415 1.00 0.00 H new