USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 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 Set 1.1: A 22 LYS NZ :NH3+ -167:sc= -3.14! (180deg=-3.55!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ -165:sc=-0.00323 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0706 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.29! C(o=-2.3!,f=-4.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N ALA A 11 -5.838 -7.726 -3.754 1.00 0.00 N ATOM 135 CA ALA A 11 -4.756 -8.689 -3.649 1.00 0.00 C ATOM 136 C ALA A 11 -3.471 -8.069 -4.202 1.00 0.00 C ATOM 137 O ALA A 11 -2.480 -7.942 -3.484 1.00 0.00 O ATOM 138 CB ALA A 11 -5.145 -9.975 -4.381 1.00 0.00 C ATOM 0 HA ALA A 11 -4.574 -8.949 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.333 -10.698 -4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.046 -10.391 -3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.333 -9.753 -5.432 1.00 0.00 H new ATOM 144 N THR A 12 -3.528 -7.700 -5.473 1.00 0.00 N ATOM 145 CA THR A 12 -2.382 -7.096 -6.131 1.00 0.00 C ATOM 146 C THR A 12 -1.979 -5.805 -5.418 1.00 0.00 C ATOM 147 O THR A 12 -0.797 -5.571 -5.170 1.00 0.00 O ATOM 148 CB THR A 12 -2.736 -6.893 -7.605 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.911 -6.090 -7.573 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.187 -8.189 -8.283 1.00 0.00 C ATOM 0 H THR A 12 -4.351 -7.808 -6.065 1.00 0.00 H new ATOM 0 HA THR A 12 -1.508 -7.745 -6.080 1.00 0.00 H new ATOM 0 HB THR A 12 -1.872 -6.489 -8.133 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.208 -5.909 -8.489 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.426 -7.989 -9.327 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.386 -8.926 -8.229 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.071 -8.576 -7.776 1.00 0.00 H new ATOM 158 N ALA A 13 -2.984 -4.997 -5.110 1.00 0.00 N ATOM 159 CA ALA A 13 -2.749 -3.734 -4.432 1.00 0.00 C ATOM 160 C ALA A 13 -1.719 -3.942 -3.320 1.00 0.00 C ATOM 161 O ALA A 13 -0.764 -3.176 -3.202 1.00 0.00 O ATOM 162 CB ALA A 13 -4.075 -3.184 -3.903 1.00 0.00 C ATOM 0 H ALA A 13 -3.963 -5.193 -5.318 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.343 -2.996 -5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.899 -2.236 -3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.762 -3.027 -4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.511 -3.896 -3.202 1.00 0.00 H new ATOM 168 N ILE A 14 -1.947 -4.982 -2.532 1.00 0.00 N ATOM 169 CA ILE A 14 -1.051 -5.300 -1.433 1.00 0.00 C ATOM 170 C ILE A 14 0.397 -5.125 -1.894 1.00 0.00 C ATOM 171 O ILE A 14 1.189 -4.463 -1.227 1.00 0.00 O ATOM 172 CB ILE A 14 -1.356 -6.693 -0.878 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.774 -6.757 -0.306 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.303 -7.117 0.148 1.00 0.00 C ATOM 175 CD1 ILE A 14 -3.318 -8.186 -0.348 1.00 0.00 C ATOM 0 H ILE A 14 -2.740 -5.616 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.207 -4.611 -0.603 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.309 -7.407 -1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.772 -6.395 0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.430 -6.098 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.543 -8.110 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.679 -7.137 -0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.293 -6.406 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.327 -8.204 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.342 -8.536 -1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.674 -8.838 0.242 1.00 0.00 H new ATOM 186 N LYS A 15 0.698 -5.732 -3.034 1.00 0.00 N ATOM 187 CA LYS A 15 2.037 -5.652 -3.592 1.00 0.00 C ATOM 188 C LYS A 15 2.497 -4.193 -3.596 1.00 0.00 C ATOM 189 O LYS A 15 3.627 -3.893 -3.212 1.00 0.00 O ATOM 190 CB LYS A 15 2.082 -6.314 -4.971 1.00 0.00 C ATOM 191 CG LYS A 15 3.470 -6.173 -5.602 1.00 0.00 C ATOM 192 CD LYS A 15 3.650 -4.787 -6.224 1.00 0.00 C ATOM 193 CE LYS A 15 4.413 -4.876 -7.548 1.00 0.00 C ATOM 194 NZ LYS A 15 3.695 -4.138 -8.611 1.00 0.00 N ATOM 0 H LYS A 15 0.038 -6.280 -3.585 1.00 0.00 H new ATOM 0 HA LYS A 15 2.742 -6.207 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.825 -7.369 -4.880 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.335 -5.859 -5.621 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.236 -6.338 -4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.606 -6.939 -6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.675 -4.330 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.190 -4.141 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.415 -4.465 -7.425 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.530 -5.920 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.226 -4.209 -9.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.748 -4.548 -8.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.606 -3.138 -8.340 1.00 0.00 H new ATOM 204 N GLN A 16 1.599 -3.323 -4.034 1.00 0.00 N ATOM 205 CA GLN A 16 1.899 -1.903 -4.092 1.00 0.00 C ATOM 206 C GLN A 16 2.374 -1.403 -2.726 1.00 0.00 C ATOM 207 O GLN A 16 3.305 -0.605 -2.642 1.00 0.00 O ATOM 208 CB GLN A 16 0.685 -1.106 -4.575 1.00 0.00 C ATOM 209 CG GLN A 16 0.228 -1.586 -5.955 1.00 0.00 C ATOM 210 CD GLN A 16 -1.228 -1.194 -6.217 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.932 -0.704 -5.349 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.638 -1.437 -7.459 1.00 0.00 N ATOM 0 H GLN A 16 0.663 -3.574 -4.352 1.00 0.00 H new ATOM 0 HA GLN A 16 2.703 -1.751 -4.812 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.131 -1.211 -3.861 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.935 -0.046 -4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.869 -1.155 -6.724 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.335 -2.669 -6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.996 -1.849 -8.136 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.594 -1.211 -7.734 1.00 0.00 H new ATOM 219 N VAL A 17 1.711 -1.895 -1.689 1.00 0.00 N ATOM 220 CA VAL A 17 2.054 -1.509 -0.331 1.00 0.00 C ATOM 221 C VAL A 17 3.549 -1.736 -0.103 1.00 0.00 C ATOM 222 O VAL A 17 4.207 -0.942 0.568 1.00 0.00 O ATOM 223 CB VAL A 17 1.176 -2.269 0.666 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.497 -1.855 2.103 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.308 -2.065 0.355 1.00 0.00 C ATOM 0 H VAL A 17 0.939 -2.557 -1.762 1.00 0.00 H new ATOM 0 HA VAL A 17 1.858 -0.448 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 17 1.396 -3.332 0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.860 -2.409 2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.543 -2.074 2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.318 -0.787 2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.910 -2.615 1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.550 -1.004 0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.523 -2.430 -0.649 1.00 0.00 H new ATOM 235 N LYS A 18 4.045 -2.824 -0.675 1.00 0.00 N ATOM 236 CA LYS A 18 5.451 -3.164 -0.543 1.00 0.00 C ATOM 237 C LYS A 18 6.298 -2.089 -1.226 1.00 0.00 C ATOM 238 O LYS A 18 7.386 -1.758 -0.754 1.00 0.00 O ATOM 239 CB LYS A 18 5.711 -4.578 -1.068 1.00 0.00 C ATOM 240 CG LYS A 18 6.981 -4.621 -1.921 1.00 0.00 C ATOM 241 CD LYS A 18 6.682 -4.224 -3.369 1.00 0.00 C ATOM 242 CE LYS A 18 6.431 -5.459 -4.236 1.00 0.00 C ATOM 243 NZ LYS A 18 7.713 -6.063 -4.662 1.00 0.00 N ATOM 0 H LYS A 18 3.498 -3.481 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 18 5.742 -3.180 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.808 -5.269 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.859 -4.912 -1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.728 -3.947 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.407 -5.624 -1.896 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.809 -3.572 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.519 -3.655 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.846 -6.190 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.844 -5.183 -5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.524 -6.900 -5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.258 -5.369 -5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.260 -6.345 -3.823 1.00 0.00 H new ATOM 253 N LYS A 19 5.770 -1.574 -2.325 1.00 0.00 N ATOM 254 CA LYS A 19 6.464 -0.542 -3.077 1.00 0.00 C ATOM 255 C LYS A 19 6.546 0.731 -2.233 1.00 0.00 C ATOM 256 O LYS A 19 7.356 1.614 -2.512 1.00 0.00 O ATOM 257 CB LYS A 19 5.801 -0.336 -4.441 1.00 0.00 C ATOM 258 CG LYS A 19 5.722 1.152 -4.791 1.00 0.00 C ATOM 259 CD LYS A 19 4.594 1.838 -4.017 1.00 0.00 C ATOM 260 CE LYS A 19 3.368 2.050 -4.908 1.00 0.00 C ATOM 261 NZ LYS A 19 2.239 2.589 -4.117 1.00 0.00 N ATOM 0 H LYS A 19 4.869 -1.852 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 19 7.488 -0.849 -3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.367 -0.865 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.799 -0.765 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.672 1.634 -4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.557 1.269 -5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.320 1.232 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.941 2.798 -3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.614 2.738 -5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.079 1.106 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.415 2.727 -4.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.994 1.919 -3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.513 3.500 -3.697 1.00 0.00 H new ATOM 271 N LEU A 20 5.697 0.785 -1.218 1.00 0.00 N ATOM 272 CA LEU A 20 5.663 1.935 -0.331 1.00 0.00 C ATOM 273 C LEU A 20 6.522 1.649 0.901 1.00 0.00 C ATOM 274 O LEU A 20 6.858 2.562 1.654 1.00 0.00 O ATOM 275 CB LEU A 20 4.217 2.313 0.001 1.00 0.00 C ATOM 276 CG LEU A 20 3.755 2.006 1.426 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.410 2.955 2.432 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.227 2.032 1.524 1.00 0.00 C ATOM 0 H LEU A 20 5.027 0.051 -0.990 1.00 0.00 H new ATOM 0 HA LEU A 20 6.092 2.808 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.091 3.381 -0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.558 1.793 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 20 4.078 0.996 1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.064 2.715 3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.493 2.844 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.140 3.983 2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.924 1.811 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.861 3.020 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.806 1.284 0.851 1.00 0.00 H new ATOM 289 N PHE A 21 6.853 0.377 1.070 1.00 0.00 N ATOM 290 CA PHE A 21 7.668 -0.041 2.199 1.00 0.00 C ATOM 291 C PHE A 21 9.157 0.070 1.871 1.00 0.00 C ATOM 292 O PHE A 21 9.994 0.107 2.773 1.00 0.00 O ATOM 293 CB PHE A 21 7.326 -1.506 2.479 1.00 0.00 C ATOM 294 CG PHE A 21 6.581 -1.731 3.795 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.278 -1.948 4.943 1.00 0.00 C ATOM 296 CD2 PHE A 21 5.220 -1.715 3.818 1.00 0.00 C ATOM 297 CE1 PHE A 21 6.586 -2.157 6.165 1.00 0.00 C ATOM 298 CE2 PHE A 21 4.529 -1.925 5.040 1.00 0.00 C ATOM 299 CZ PHE A 21 5.226 -2.141 6.188 1.00 0.00 C ATOM 0 H PHE A 21 6.572 -0.378 0.444 1.00 0.00 H new ATOM 0 HA PHE A 21 7.466 0.596 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.718 -1.889 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.248 -2.087 2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.358 -1.961 4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.666 -1.543 2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.139 -2.329 7.076 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.449 -1.913 5.058 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.700 -2.300 7.118 1.00 0.00 H new ATOM 308 N LYS A 22 9.444 0.121 0.579 1.00 0.00 N ATOM 309 CA LYS A 22 10.819 0.228 0.121 1.00 0.00 C ATOM 310 C LYS A 22 11.395 1.575 0.560 1.00 0.00 C ATOM 311 O LYS A 22 12.601 1.799 0.467 1.00 0.00 O ATOM 312 CB LYS A 22 10.902 -0.014 -1.388 1.00 0.00 C ATOM 313 CG LYS A 22 9.801 0.750 -2.126 1.00 0.00 C ATOM 314 CD LYS A 22 9.780 2.222 -1.708 1.00 0.00 C ATOM 315 CE LYS A 22 9.372 3.119 -2.879 1.00 0.00 C ATOM 316 NZ LYS A 22 8.186 3.930 -2.521 1.00 0.00 N ATOM 0 H LYS A 22 8.748 0.090 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 22 11.434 -0.547 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.878 0.300 -1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.811 -1.080 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.961 0.676 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.833 0.295 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.084 2.359 -0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.766 2.515 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.200 3.774 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.151 2.507 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.790 4.363 -3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.469 3.320 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.465 4.677 -1.854 1.00 0.00 H new ATOM 326 N LYS A 23 10.507 2.438 1.031 1.00 0.00 N ATOM 327 CA LYS A 23 10.912 3.757 1.484 1.00 0.00 C ATOM 328 C LYS A 23 10.623 3.888 2.981 1.00 0.00 C ATOM 329 O LYS A 23 10.765 4.969 3.552 1.00 0.00 O ATOM 330 CB LYS A 23 10.251 4.844 0.632 1.00 0.00 C ATOM 331 CG LYS A 23 8.728 4.703 0.650 1.00 0.00 C ATOM 332 CD LYS A 23 8.053 6.068 0.794 1.00 0.00 C ATOM 333 CE LYS A 23 7.886 6.743 -0.569 1.00 0.00 C ATOM 334 NZ LYS A 23 6.628 6.305 -1.214 1.00 0.00 N ATOM 0 H LYS A 23 9.508 2.249 1.109 1.00 0.00 H new ATOM 0 HA LYS A 23 11.986 3.892 1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.533 5.828 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.614 4.778 -0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.393 4.223 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.429 4.056 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.078 5.948 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.648 6.705 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.881 7.826 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.734 6.498 -1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.647 6.561 -2.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.531 5.274 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.821 6.772 -0.754 1.00 0.00 H new ATOM 344 N TRP A 24 10.221 2.773 3.573 1.00 0.00 N ATOM 345 CA TRP A 24 9.912 2.750 4.993 1.00 0.00 C ATOM 346 C TRP A 24 11.096 2.117 5.726 1.00 0.00 C ATOM 347 O TRP A 24 11.899 1.410 5.119 1.00 0.00 O ATOM 348 CB TRP A 24 8.590 2.024 5.252 1.00 0.00 C ATOM 349 CG TRP A 24 7.349 2.896 5.047 1.00 0.00 C ATOM 350 CD1 TRP A 24 7.268 4.083 4.430 1.00 0.00 C ATOM 351 CD2 TRP A 24 6.008 2.600 5.488 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.978 4.571 4.441 1.00 0.00 N ATOM 353 CE2 TRP A 24 5.187 3.641 5.104 1.00 0.00 C ATOM 354 CE3 TRP A 24 5.505 1.489 6.187 1.00 0.00 C ATOM 355 CZ2 TRP A 24 3.814 3.674 5.376 1.00 0.00 C ATOM 356 CZ3 TRP A 24 4.130 1.538 6.450 1.00 0.00 C ATOM 357 CH2 TRP A 24 3.290 2.577 6.071 1.00 0.00 C ATOM 0 H TRP A 24 10.102 1.879 3.096 1.00 0.00 H new ATOM 0 HA TRP A 24 9.770 3.761 5.374 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.527 1.159 4.591 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.590 1.645 6.274 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.107 4.593 3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.663 5.453 4.037 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.129 0.664 6.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.192 4.501 5.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.692 0.709 6.986 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.238 2.539 6.311 1.00 0.00 H new