USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 12 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.97 K(o=-3,f=-8!) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.012 (180deg=-0.257) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N ALA A 11 -6.554 -7.627 -3.409 1.00 0.00 N ATOM 135 CA ALA A 11 -5.720 -8.462 -2.561 1.00 0.00 C ATOM 136 C ALA A 11 -4.260 -8.322 -2.993 1.00 0.00 C ATOM 137 O ALA A 11 -3.388 -8.045 -2.169 1.00 0.00 O ATOM 138 CB ALA A 11 -6.213 -9.909 -2.628 1.00 0.00 C ATOM 0 HA ALA A 11 -5.787 -8.143 -1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.588 -10.536 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.246 -9.958 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.157 -10.265 -3.657 1.00 0.00 H new ATOM 144 N THR A 12 -4.035 -8.521 -4.284 1.00 0.00 N ATOM 145 CA THR A 12 -2.695 -8.421 -4.835 1.00 0.00 C ATOM 146 C THR A 12 -2.186 -6.980 -4.741 1.00 0.00 C ATOM 147 O THR A 12 -1.047 -6.746 -4.336 1.00 0.00 O ATOM 148 CB THR A 12 -2.730 -8.960 -6.267 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.431 -7.957 -6.998 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.611 -10.203 -6.402 1.00 0.00 C ATOM 0 H THR A 12 -4.759 -8.751 -4.964 1.00 0.00 H new ATOM 0 HA THR A 12 -1.987 -9.021 -4.264 1.00 0.00 H new ATOM 0 HB THR A 12 -1.717 -9.196 -6.591 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.498 -8.224 -7.938 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.601 -10.545 -7.437 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.228 -10.992 -5.755 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.632 -9.959 -6.110 1.00 0.00 H new ATOM 158 N ALA A 13 -3.053 -6.054 -5.120 1.00 0.00 N ATOM 159 CA ALA A 13 -2.706 -4.643 -5.083 1.00 0.00 C ATOM 160 C ALA A 13 -1.971 -4.338 -3.776 1.00 0.00 C ATOM 161 O ALA A 13 -0.976 -3.616 -3.774 1.00 0.00 O ATOM 162 CB ALA A 13 -3.972 -3.801 -5.250 1.00 0.00 C ATOM 0 H ALA A 13 -3.996 -6.253 -5.455 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.036 -4.391 -5.905 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.712 -2.743 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.441 -4.034 -6.206 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.667 -4.025 -4.441 1.00 0.00 H new ATOM 168 N ILE A 14 -2.490 -4.904 -2.696 1.00 0.00 N ATOM 169 CA ILE A 14 -1.896 -4.700 -1.387 1.00 0.00 C ATOM 170 C ILE A 14 -0.380 -4.889 -1.483 1.00 0.00 C ATOM 171 O ILE A 14 0.384 -4.024 -1.062 1.00 0.00 O ATOM 172 CB ILE A 14 -2.563 -5.606 -0.348 1.00 0.00 C ATOM 173 CG1 ILE A 14 -4.050 -5.276 -0.208 1.00 0.00 C ATOM 174 CG2 ILE A 14 -1.831 -5.536 0.992 1.00 0.00 C ATOM 175 CD1 ILE A 14 -4.818 -6.451 0.399 1.00 0.00 C ATOM 0 H ILE A 14 -3.315 -5.504 -2.701 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.070 -3.679 -1.046 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.493 -6.636 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.173 -4.394 0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.465 -5.032 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.326 -6.189 1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.798 -5.858 0.860 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.846 -4.511 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.872 -6.190 0.487 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.713 -7.325 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.416 -6.677 1.387 1.00 0.00 H new ATOM 186 N LYS A 15 0.007 -6.027 -2.041 1.00 0.00 N ATOM 187 CA LYS A 15 1.417 -6.340 -2.199 1.00 0.00 C ATOM 188 C LYS A 15 2.149 -5.116 -2.754 1.00 0.00 C ATOM 189 O LYS A 15 3.239 -4.780 -2.295 1.00 0.00 O ATOM 190 CB LYS A 15 1.594 -7.600 -3.050 1.00 0.00 C ATOM 191 CG LYS A 15 2.666 -7.390 -4.122 1.00 0.00 C ATOM 192 CD LYS A 15 2.095 -6.647 -5.331 1.00 0.00 C ATOM 193 CE LYS A 15 2.358 -7.419 -6.625 1.00 0.00 C ATOM 194 NZ LYS A 15 1.504 -8.626 -6.692 1.00 0.00 N ATOM 0 H LYS A 15 -0.631 -6.743 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 15 1.866 -6.569 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.872 -8.439 -2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.647 -7.860 -3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.498 -6.824 -3.703 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.063 -8.355 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.022 -6.504 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.543 -5.656 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.160 -6.778 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.408 -7.706 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.696 -9.138 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.712 -9.244 -5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.503 -8.345 -6.664 1.00 0.00 H new ATOM 204 N GLN A 16 1.519 -4.482 -3.732 1.00 0.00 N ATOM 205 CA GLN A 16 2.096 -3.302 -4.353 1.00 0.00 C ATOM 206 C GLN A 16 2.399 -2.240 -3.294 1.00 0.00 C ATOM 207 O GLN A 16 3.457 -1.613 -3.325 1.00 0.00 O ATOM 208 CB GLN A 16 1.172 -2.747 -5.438 1.00 0.00 C ATOM 209 CG GLN A 16 0.864 -3.811 -6.494 1.00 0.00 C ATOM 210 CD GLN A 16 2.081 -4.066 -7.386 1.00 0.00 C ATOM 211 OE1 GLN A 16 3.201 -4.216 -6.925 1.00 0.00 O ATOM 212 NE2 GLN A 16 1.800 -4.107 -8.686 1.00 0.00 N ATOM 0 H GLN A 16 0.614 -4.763 -4.110 1.00 0.00 H new ATOM 0 HA GLN A 16 3.033 -3.588 -4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.243 -2.399 -4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.639 -1.884 -5.912 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.566 -4.739 -6.005 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.021 -3.488 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.840 -3.973 -9.005 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.544 -4.272 -9.364 1.00 0.00 H new ATOM 219 N VAL A 17 1.451 -2.070 -2.384 1.00 0.00 N ATOM 220 CA VAL A 17 1.604 -1.095 -1.319 1.00 0.00 C ATOM 221 C VAL A 17 2.914 -1.359 -0.574 1.00 0.00 C ATOM 222 O VAL A 17 3.566 -0.427 -0.107 1.00 0.00 O ATOM 223 CB VAL A 17 0.378 -1.124 -0.403 1.00 0.00 C ATOM 224 CG1 VAL A 17 0.496 -2.243 0.634 1.00 0.00 C ATOM 225 CG2 VAL A 17 0.168 0.231 0.275 1.00 0.00 C ATOM 0 H VAL A 17 0.574 -2.591 -2.363 1.00 0.00 H new ATOM 0 HA VAL A 17 1.663 -0.087 -1.730 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.497 -1.329 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.388 -2.242 1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.575 -3.204 0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.385 -2.081 1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.709 0.183 0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.045 0.478 0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.018 0.999 -0.484 1.00 0.00 H new ATOM 235 N LYS A 18 3.260 -2.635 -0.486 1.00 0.00 N ATOM 236 CA LYS A 18 4.481 -3.034 0.193 1.00 0.00 C ATOM 237 C LYS A 18 5.687 -2.477 -0.565 1.00 0.00 C ATOM 238 O LYS A 18 6.676 -2.074 0.046 1.00 0.00 O ATOM 239 CB LYS A 18 4.517 -4.552 0.379 1.00 0.00 C ATOM 240 CG LYS A 18 5.904 -5.112 0.052 1.00 0.00 C ATOM 241 CD LYS A 18 6.046 -5.380 -1.447 1.00 0.00 C ATOM 242 CE LYS A 18 5.706 -6.833 -1.779 1.00 0.00 C ATOM 243 NZ LYS A 18 6.766 -7.740 -1.282 1.00 0.00 N ATOM 0 H LYS A 18 2.716 -3.406 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 18 4.515 -2.612 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.253 -4.802 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.771 -5.019 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.670 -4.406 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.068 -6.035 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.388 -4.713 -2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.065 -5.160 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.750 -7.101 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.595 -6.950 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.733 -8.635 -1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.696 -7.293 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.615 -7.929 -0.271 1.00 0.00 H new ATOM 253 N LYS A 19 5.566 -2.474 -1.884 1.00 0.00 N ATOM 254 CA LYS A 19 6.635 -1.974 -2.732 1.00 0.00 C ATOM 255 C LYS A 19 6.779 -0.465 -2.526 1.00 0.00 C ATOM 256 O LYS A 19 7.805 0.117 -2.875 1.00 0.00 O ATOM 257 CB LYS A 19 6.395 -2.375 -4.189 1.00 0.00 C ATOM 258 CG LYS A 19 6.676 -1.205 -5.134 1.00 0.00 C ATOM 259 CD LYS A 19 5.527 -0.195 -5.113 1.00 0.00 C ATOM 260 CE LYS A 19 4.639 -0.351 -6.349 1.00 0.00 C ATOM 261 NZ LYS A 19 3.462 0.541 -6.256 1.00 0.00 N ATOM 0 H LYS A 19 4.744 -2.810 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 19 7.586 -2.427 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.036 -3.218 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.364 -2.708 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.603 -0.712 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.818 -1.578 -6.148 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.930 -0.336 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.929 0.818 -5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.211 -0.116 -7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.312 -1.387 -6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.869 0.423 -7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.909 0.299 -5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.780 1.529 -6.191 1.00 0.00 H new ATOM 271 N LEU A 20 5.738 0.125 -1.959 1.00 0.00 N ATOM 272 CA LEU A 20 5.736 1.555 -1.701 1.00 0.00 C ATOM 273 C LEU A 20 6.321 1.820 -0.313 1.00 0.00 C ATOM 274 O LEU A 20 6.703 2.947 0.000 1.00 0.00 O ATOM 275 CB LEU A 20 4.333 2.133 -1.899 1.00 0.00 C ATOM 276 CG LEU A 20 3.595 2.552 -0.625 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.210 3.817 -0.026 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.096 2.711 -0.888 1.00 0.00 C ATOM 0 H LEU A 20 4.889 -0.361 -1.671 1.00 0.00 H new ATOM 0 HA LEU A 20 6.373 2.072 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.408 3.001 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.726 1.392 -2.420 1.00 0.00 H new ATOM 0 HG LEU A 20 3.710 1.759 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.667 4.093 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.255 3.632 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.147 4.630 -0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.595 3.009 0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.939 3.474 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.685 1.763 -1.234 1.00 0.00 H new ATOM 289 N PHE A 21 6.372 0.763 0.484 1.00 0.00 N ATOM 290 CA PHE A 21 6.904 0.867 1.833 1.00 0.00 C ATOM 291 C PHE A 21 8.421 1.062 1.810 1.00 0.00 C ATOM 292 O PHE A 21 9.010 1.491 2.801 1.00 0.00 O ATOM 293 CB PHE A 21 6.582 -0.450 2.543 1.00 0.00 C ATOM 294 CG PHE A 21 5.807 -0.277 3.851 1.00 0.00 C ATOM 295 CD1 PHE A 21 4.477 0.004 3.821 1.00 0.00 C ATOM 296 CD2 PHE A 21 6.449 -0.404 5.044 1.00 0.00 C ATOM 297 CE1 PHE A 21 3.758 0.164 5.035 1.00 0.00 C ATOM 298 CE2 PHE A 21 5.731 -0.244 6.257 1.00 0.00 C ATOM 299 CZ PHE A 21 4.400 0.036 6.228 1.00 0.00 C ATOM 0 H PHE A 21 6.054 -0.170 0.222 1.00 0.00 H new ATOM 0 HA PHE A 21 6.462 1.723 2.343 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.003 -1.082 1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.514 -0.976 2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.968 0.105 2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.506 -0.627 5.067 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.702 0.387 5.012 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.241 -0.344 7.204 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.853 0.157 7.151 1.00 0.00 H new ATOM 308 N LYS A 22 9.011 0.741 0.668 1.00 0.00 N ATOM 309 CA LYS A 22 10.448 0.876 0.503 1.00 0.00 C ATOM 310 C LYS A 22 10.894 2.232 1.051 1.00 0.00 C ATOM 311 O LYS A 22 12.042 2.393 1.462 1.00 0.00 O ATOM 312 CB LYS A 22 10.845 0.641 -0.956 1.00 0.00 C ATOM 313 CG LYS A 22 10.865 1.956 -1.737 1.00 0.00 C ATOM 314 CD LYS A 22 9.467 2.319 -2.239 1.00 0.00 C ATOM 315 CE LYS A 22 9.381 3.803 -2.598 1.00 0.00 C ATOM 316 NZ LYS A 22 10.035 4.060 -3.900 1.00 0.00 N ATOM 0 H LYS A 22 8.519 0.387 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 22 10.971 0.112 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.829 0.174 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.143 -0.051 -1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.245 2.755 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.548 1.870 -2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.223 1.715 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.729 2.083 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.337 4.113 -2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.858 4.400 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.968 5.072 -4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.036 3.783 -3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.562 3.505 -4.642 1.00 0.00 H new ATOM 326 N LYS A 23 9.964 3.175 1.038 1.00 0.00 N ATOM 327 CA LYS A 23 10.246 4.513 1.528 1.00 0.00 C ATOM 328 C LYS A 23 9.755 4.637 2.971 1.00 0.00 C ATOM 329 O LYS A 23 10.359 5.343 3.778 1.00 0.00 O ATOM 330 CB LYS A 23 9.658 5.565 0.585 1.00 0.00 C ATOM 331 CG LYS A 23 8.211 5.226 0.220 1.00 0.00 C ATOM 332 CD LYS A 23 7.346 6.488 0.181 1.00 0.00 C ATOM 333 CE LYS A 23 6.687 6.658 -1.190 1.00 0.00 C ATOM 334 NZ LYS A 23 7.676 7.133 -2.184 1.00 0.00 N ATOM 0 H LYS A 23 9.013 3.039 0.695 1.00 0.00 H new ATOM 0 HA LYS A 23 11.321 4.695 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.697 6.546 1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.261 5.624 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.183 4.731 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.804 4.524 0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.579 6.431 0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.959 7.361 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.262 5.709 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.864 7.369 -1.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.213 7.243 -3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.062 8.049 -1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.448 6.441 -2.264 1.00 0.00 H new ATOM 344 N TRP A 24 8.663 3.942 3.252 1.00 0.00 N ATOM 345 CA TRP A 24 8.083 3.966 4.584 1.00 0.00 C ATOM 346 C TRP A 24 8.992 3.156 5.511 1.00 0.00 C ATOM 347 O TRP A 24 9.709 2.264 5.058 1.00 0.00 O ATOM 348 CB TRP A 24 6.641 3.455 4.564 1.00 0.00 C ATOM 349 CG TRP A 24 5.681 4.330 3.756 1.00 0.00 C ATOM 350 CD1 TRP A 24 5.981 5.364 2.959 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.244 4.206 3.701 1.00 0.00 C ATOM 352 NE1 TRP A 24 4.847 5.913 2.394 1.00 0.00 N ATOM 353 CE2 TRP A 24 3.758 5.187 2.861 1.00 0.00 C ATOM 354 CE3 TRP A 24 3.385 3.295 4.340 1.00 0.00 C ATOM 355 CZ2 TRP A 24 2.396 5.350 2.581 1.00 0.00 C ATOM 356 CZ3 TRP A 24 2.026 3.472 4.049 1.00 0.00 C ATOM 357 CH2 TRP A 24 1.521 4.454 3.206 1.00 0.00 C ATOM 0 H TRP A 24 8.164 3.359 2.580 1.00 0.00 H new ATOM 0 HA TRP A 24 8.024 4.987 4.960 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.630 2.446 4.152 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.277 3.385 5.589 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.984 5.723 2.781 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.815 6.705 1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.744 2.521 5.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.040 6.125 1.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.321 2.798 4.513 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.457 4.526 3.034 1.00 0.00 H new