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 Single : A 12 THR OG1 : rot 180:sc= -0.217 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00848 K(o=-0.0085,f=-0.71) 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 Single : A 22 LYS NZ :NH3+ 159:sc= -0.626 (180deg=-1.21) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0971) USER MOD ----------------------------------------------------------------- ATOM 134 N ALA A 11 -5.029 -5.248 -1.709 1.00 0.00 N ATOM 135 CA ALA A 11 -4.092 -5.309 -2.818 1.00 0.00 C ATOM 136 C ALA A 11 -3.245 -4.035 -2.834 1.00 0.00 C ATOM 137 O ALA A 11 -2.084 -4.052 -2.426 1.00 0.00 O ATOM 138 CB ALA A 11 -4.860 -5.515 -4.125 1.00 0.00 C ATOM 0 HA ALA A 11 -3.414 -6.155 -2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.157 -5.561 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.422 -6.447 -4.074 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.549 -4.684 -4.277 1.00 0.00 H new ATOM 144 N THR A 12 -3.857 -2.962 -3.310 1.00 0.00 N ATOM 145 CA THR A 12 -3.173 -1.682 -3.385 1.00 0.00 C ATOM 146 C THR A 12 -2.359 -1.437 -2.113 1.00 0.00 C ATOM 147 O THR A 12 -1.187 -1.068 -2.183 1.00 0.00 O ATOM 148 CB THR A 12 -4.222 -0.600 -3.652 1.00 0.00 C ATOM 149 OG1 THR A 12 -5.074 -0.653 -2.511 1.00 0.00 O ATOM 150 CG2 THR A 12 -5.143 -0.953 -4.821 1.00 0.00 C ATOM 0 H THR A 12 -4.819 -2.952 -3.648 1.00 0.00 H new ATOM 0 HA THR A 12 -2.453 -1.666 -4.203 1.00 0.00 H new ATOM 0 HB THR A 12 -3.722 0.347 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.783 0.018 -2.600 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.868 -0.152 -4.968 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.550 -1.076 -5.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.668 -1.883 -4.602 1.00 0.00 H new ATOM 158 N ALA A 13 -3.010 -1.653 -0.980 1.00 0.00 N ATOM 159 CA ALA A 13 -2.361 -1.461 0.305 1.00 0.00 C ATOM 160 C ALA A 13 -0.925 -1.984 0.229 1.00 0.00 C ATOM 161 O ALA A 13 0.014 -1.292 0.622 1.00 0.00 O ATOM 162 CB ALA A 13 -3.177 -2.153 1.399 1.00 0.00 C ATOM 0 H ALA A 13 -3.981 -1.959 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.313 -0.401 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.689 -2.009 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.179 -1.725 1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.245 -3.219 1.183 1.00 0.00 H new ATOM 168 N ILE A 14 -0.799 -3.202 -0.277 1.00 0.00 N ATOM 169 CA ILE A 14 0.506 -3.826 -0.409 1.00 0.00 C ATOM 170 C ILE A 14 1.514 -2.791 -0.912 1.00 0.00 C ATOM 171 O ILE A 14 2.562 -2.590 -0.300 1.00 0.00 O ATOM 172 CB ILE A 14 0.417 -5.075 -1.289 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.520 -6.114 -0.672 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.807 -5.649 -1.568 1.00 0.00 C ATOM 175 CD1 ILE A 14 -1.274 -6.887 -1.756 1.00 0.00 C ATOM 0 H ILE A 14 -1.580 -3.773 -0.600 1.00 0.00 H new ATOM 0 HA ILE A 14 0.861 -4.172 0.562 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.010 -4.787 -2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.055 -6.808 -0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.232 -5.619 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.715 -6.536 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.413 -4.902 -2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.285 -5.919 -0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.933 -7.619 -1.289 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.867 -6.193 -2.352 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.560 -7.400 -2.400 1.00 0.00 H new ATOM 186 N LYS A 15 1.161 -2.159 -2.023 1.00 0.00 N ATOM 187 CA LYS A 15 2.021 -1.149 -2.614 1.00 0.00 C ATOM 188 C LYS A 15 2.566 -0.239 -1.512 1.00 0.00 C ATOM 189 O LYS A 15 3.752 0.090 -1.503 1.00 0.00 O ATOM 190 CB LYS A 15 1.280 -0.397 -3.722 1.00 0.00 C ATOM 191 CG LYS A 15 2.135 0.744 -4.277 1.00 0.00 C ATOM 192 CD LYS A 15 2.151 1.935 -3.317 1.00 0.00 C ATOM 193 CE LYS A 15 2.260 3.255 -4.083 1.00 0.00 C ATOM 194 NZ LYS A 15 2.199 4.402 -3.149 1.00 0.00 N ATOM 0 H LYS A 15 0.291 -2.328 -2.528 1.00 0.00 H new ATOM 0 HA LYS A 15 2.880 -1.615 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.023 -1.087 -4.525 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.344 0.002 -3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.153 0.392 -4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.745 1.058 -5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.242 1.934 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.990 1.840 -2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.196 3.282 -4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.452 3.328 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.274 5.290 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.295 4.383 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.985 4.339 -2.470 1.00 0.00 H new ATOM 204 N GLN A 16 1.675 0.141 -0.609 1.00 0.00 N ATOM 205 CA GLN A 16 2.052 1.006 0.497 1.00 0.00 C ATOM 206 C GLN A 16 3.206 0.385 1.287 1.00 0.00 C ATOM 207 O GLN A 16 4.147 1.080 1.668 1.00 0.00 O ATOM 208 CB GLN A 16 0.854 1.288 1.405 1.00 0.00 C ATOM 209 CG GLN A 16 0.928 0.452 2.685 1.00 0.00 C ATOM 210 CD GLN A 16 -0.316 0.665 3.550 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.443 0.614 3.086 1.00 0.00 O ATOM 212 NE2 GLN A 16 -0.050 0.902 4.831 1.00 0.00 N ATOM 0 H GLN A 16 0.693 -0.134 -0.620 1.00 0.00 H new ATOM 0 HA GLN A 16 2.389 1.959 0.089 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.827 2.348 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.071 1.064 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.022 -0.604 2.430 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.820 0.724 3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.917 0.931 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.813 1.054 5.491 1.00 0.00 H new ATOM 219 N VAL A 17 3.096 -0.916 1.510 1.00 0.00 N ATOM 220 CA VAL A 17 4.118 -1.638 2.248 1.00 0.00 C ATOM 221 C VAL A 17 5.482 -1.382 1.604 1.00 0.00 C ATOM 222 O VAL A 17 6.497 -1.319 2.296 1.00 0.00 O ATOM 223 CB VAL A 17 3.761 -3.124 2.320 1.00 0.00 C ATOM 224 CG1 VAL A 17 4.187 -3.854 1.045 1.00 0.00 C ATOM 225 CG2 VAL A 17 4.377 -3.776 3.559 1.00 0.00 C ATOM 0 H VAL A 17 2.314 -1.489 1.192 1.00 0.00 H new ATOM 0 HA VAL A 17 4.171 -1.280 3.276 1.00 0.00 H new ATOM 0 HB VAL A 17 2.677 -3.204 2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.921 -4.908 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.679 -3.414 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.265 -3.760 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.108 -4.832 3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.462 -3.679 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.001 -3.282 4.455 1.00 0.00 H new ATOM 235 N LYS A 18 5.462 -1.241 0.287 1.00 0.00 N ATOM 236 CA LYS A 18 6.685 -0.995 -0.459 1.00 0.00 C ATOM 237 C LYS A 18 7.254 0.368 -0.058 1.00 0.00 C ATOM 238 O LYS A 18 8.469 0.532 0.042 1.00 0.00 O ATOM 239 CB LYS A 18 6.435 -1.139 -1.961 1.00 0.00 C ATOM 240 CG LYS A 18 7.119 -0.015 -2.741 1.00 0.00 C ATOM 241 CD LYS A 18 6.227 1.226 -2.811 1.00 0.00 C ATOM 242 CE LYS A 18 5.412 1.245 -4.105 1.00 0.00 C ATOM 243 NZ LYS A 18 6.192 1.866 -5.199 1.00 0.00 N ATOM 0 H LYS A 18 4.618 -1.292 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 18 7.439 -1.742 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.808 -2.104 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.363 -1.123 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.065 0.240 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.352 -0.357 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.554 1.243 -1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.842 2.124 -2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.133 0.228 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.486 1.799 -3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.624 1.871 -6.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.437 2.843 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.064 1.321 -5.357 1.00 0.00 H new ATOM 253 N LYS A 19 6.349 1.310 0.160 1.00 0.00 N ATOM 254 CA LYS A 19 6.746 2.654 0.548 1.00 0.00 C ATOM 255 C LYS A 19 7.388 2.611 1.936 1.00 0.00 C ATOM 256 O LYS A 19 8.074 3.551 2.336 1.00 0.00 O ATOM 257 CB LYS A 19 5.558 3.613 0.449 1.00 0.00 C ATOM 258 CG LYS A 19 5.494 4.532 1.671 1.00 0.00 C ATOM 259 CD LYS A 19 4.935 3.790 2.887 1.00 0.00 C ATOM 260 CE LYS A 19 3.466 4.148 3.122 1.00 0.00 C ATOM 261 NZ LYS A 19 3.356 5.421 3.867 1.00 0.00 N ATOM 0 H LYS A 19 5.342 1.170 0.076 1.00 0.00 H new ATOM 0 HA LYS A 19 7.498 3.043 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.644 4.212 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.632 3.044 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.491 4.911 1.898 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.868 5.396 1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.031 2.715 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.520 4.042 3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.949 4.233 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.976 3.350 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.353 5.649 4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.832 5.327 4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.806 6.183 3.321 1.00 0.00 H new ATOM 271 N LEU A 20 7.145 1.510 2.632 1.00 0.00 N ATOM 272 CA LEU A 20 7.690 1.332 3.966 1.00 0.00 C ATOM 273 C LEU A 20 8.980 0.514 3.881 1.00 0.00 C ATOM 274 O LEU A 20 9.764 0.484 4.827 1.00 0.00 O ATOM 275 CB LEU A 20 6.639 0.727 4.900 1.00 0.00 C ATOM 276 CG LEU A 20 6.855 -0.736 5.294 1.00 0.00 C ATOM 277 CD1 LEU A 20 8.024 -0.873 6.270 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.568 -1.349 5.850 1.00 0.00 C ATOM 0 H LEU A 20 6.577 0.732 2.296 1.00 0.00 H new ATOM 0 HA LEU A 20 7.951 2.297 4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.602 1.326 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.663 0.814 4.422 1.00 0.00 H new ATOM 0 HG LEU A 20 7.117 -1.297 4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.156 -1.922 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.935 -0.499 5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.816 -0.296 7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.748 -2.389 6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.251 -0.792 6.732 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.786 -1.303 5.092 1.00 0.00 H new ATOM 289 N PHE A 21 9.159 -0.130 2.737 1.00 0.00 N ATOM 290 CA PHE A 21 10.340 -0.946 2.514 1.00 0.00 C ATOM 291 C PHE A 21 11.610 -0.095 2.546 1.00 0.00 C ATOM 292 O PHE A 21 12.709 -0.617 2.728 1.00 0.00 O ATOM 293 CB PHE A 21 10.196 -1.574 1.126 1.00 0.00 C ATOM 294 CG PHE A 21 10.468 -3.079 1.092 1.00 0.00 C ATOM 295 CD1 PHE A 21 9.669 -3.930 1.790 1.00 0.00 C ATOM 296 CD2 PHE A 21 11.508 -3.567 0.363 1.00 0.00 C ATOM 297 CE1 PHE A 21 9.921 -5.327 1.759 1.00 0.00 C ATOM 298 CE2 PHE A 21 11.760 -4.963 0.332 1.00 0.00 C ATOM 299 CZ PHE A 21 10.962 -5.814 1.029 1.00 0.00 C ATOM 0 H PHE A 21 8.505 -0.103 1.954 1.00 0.00 H new ATOM 0 HA PHE A 21 10.422 -1.701 3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.187 -1.389 0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 21 10.881 -1.076 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.843 -3.543 2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 21 12.142 -2.892 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.287 -6.003 2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.586 -5.349 -0.246 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.154 -6.877 1.004 1.00 0.00 H new ATOM 308 N LYS A 22 11.418 1.204 2.365 1.00 0.00 N ATOM 309 CA LYS A 22 12.534 2.134 2.371 1.00 0.00 C ATOM 310 C LYS A 22 13.133 2.196 3.777 1.00 0.00 C ATOM 311 O LYS A 22 14.159 2.842 3.991 1.00 0.00 O ATOM 312 CB LYS A 22 12.099 3.497 1.827 1.00 0.00 C ATOM 313 CG LYS A 22 10.655 3.809 2.222 1.00 0.00 C ATOM 314 CD LYS A 22 10.434 3.580 3.719 1.00 0.00 C ATOM 315 CE LYS A 22 11.281 4.546 4.552 1.00 0.00 C ATOM 316 NZ LYS A 22 11.352 5.870 3.896 1.00 0.00 N ATOM 0 H LYS A 22 10.506 1.634 2.213 1.00 0.00 H new ATOM 0 HA LYS A 22 13.322 1.787 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.761 4.274 2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.193 3.506 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.421 4.843 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.974 3.180 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.379 3.715 3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.690 2.552 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.851 4.650 5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.285 4.142 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.605 6.593 4.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.073 5.848 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.427 6.101 3.480 1.00 0.00 H new ATOM 326 N LYS A 23 12.469 1.516 4.699 1.00 0.00 N ATOM 327 CA LYS A 23 12.923 1.486 6.080 1.00 0.00 C ATOM 328 C LYS A 23 13.260 0.045 6.469 1.00 0.00 C ATOM 329 O LYS A 23 14.105 -0.187 7.333 1.00 0.00 O ATOM 330 CB LYS A 23 11.893 2.146 6.998 1.00 0.00 C ATOM 331 CG LYS A 23 10.660 1.257 7.167 1.00 0.00 C ATOM 332 CD LYS A 23 10.311 1.080 8.647 1.00 0.00 C ATOM 333 CE LYS A 23 9.458 2.245 9.153 1.00 0.00 C ATOM 334 NZ LYS A 23 10.320 3.347 9.636 1.00 0.00 N ATOM 0 H LYS A 23 11.620 0.981 4.518 1.00 0.00 H new ATOM 0 HA LYS A 23 13.836 2.070 6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.341 2.341 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.597 3.110 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.814 1.698 6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.845 0.283 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.773 0.143 8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.227 1.013 9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.812 2.605 8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.808 1.904 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.737 4.053 10.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.033 2.968 10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.797 3.795 8.827 1.00 0.00 H new ATOM 344 N TRP A 24 12.580 -0.885 5.815 1.00 0.00 N ATOM 345 CA TRP A 24 12.796 -2.297 6.083 1.00 0.00 C ATOM 346 C TRP A 24 13.976 -2.766 5.227 1.00 0.00 C ATOM 347 O TRP A 24 15.044 -3.074 5.752 1.00 0.00 O ATOM 348 CB TRP A 24 11.520 -3.103 5.835 1.00 0.00 C ATOM 349 CG TRP A 24 10.513 -3.045 6.986 1.00 0.00 C ATOM 350 CD1 TRP A 24 10.622 -2.378 8.143 1.00 0.00 C ATOM 351 CD2 TRP A 24 9.234 -3.709 7.043 1.00 0.00 C ATOM 352 NE1 TRP A 24 9.509 -2.563 8.939 1.00 0.00 N ATOM 353 CE2 TRP A 24 8.639 -3.398 8.248 1.00 0.00 C ATOM 354 CE3 TRP A 24 8.600 -4.545 6.107 1.00 0.00 C ATOM 355 CZ2 TRP A 24 7.380 -3.880 8.630 1.00 0.00 C ATOM 356 CZ3 TRP A 24 7.343 -5.019 6.504 1.00 0.00 C ATOM 357 CH2 TRP A 24 6.729 -4.715 7.713 1.00 0.00 C ATOM 0 H TRP A 24 11.879 -0.689 5.100 1.00 0.00 H new ATOM 0 HA TRP A 24 13.042 -2.457 7.133 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.041 -2.735 4.928 1.00 0.00 H new ATOM 0 HB3 TRP A 24 11.789 -4.144 5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.473 -1.772 8.418 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.354 -2.161 9.864 1.00 0.00 H new ATOM 0 HE3 TRP A 24 9.047 -4.801 5.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.936 -3.622 9.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.813 -5.667 5.822 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.755 -5.120 7.944 1.00 0.00 H new