USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 152 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 11 ASN : amide:sc=-0.00791 X(o=-0.0079,f=-0.0079) USER MOD Single : A 13 THR OG1 : rot 82:sc= 0.393 USER MOD Single : A 18 THR OG1 : rot 54:sc= 0.644 USER MOD Single : A 22 MET CE :methyl 156:sc= 0 (180deg=-0.701) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.546 8.432 -5.941 1.00 0.00 N ATOM 133 CA PHE A 9 -1.124 7.107 -5.730 1.00 0.00 C ATOM 134 C PHE A 9 -0.054 6.093 -5.345 1.00 0.00 C ATOM 135 O PHE A 9 -0.328 5.107 -4.662 1.00 0.00 O ATOM 136 CB PHE A 9 -1.881 6.645 -6.984 1.00 0.00 C ATOM 137 CG PHE A 9 -1.022 6.510 -8.214 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.013 5.587 -8.266 1.00 0.00 C ATOM 139 CD2 PHE A 9 -1.254 7.310 -9.321 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.797 5.468 -9.398 1.00 0.00 C ATOM 141 CE2 PHE A 9 -0.473 7.194 -10.454 1.00 0.00 C ATOM 142 CZ PHE A 9 0.555 6.272 -10.492 1.00 0.00 C ATOM 0 HA PHE A 9 -1.831 7.176 -4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.351 5.684 -6.776 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.683 7.354 -7.191 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.208 4.955 -7.412 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.056 8.033 -9.298 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.599 4.745 -9.426 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.666 7.824 -11.310 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.168 6.181 -11.377 1.00 0.00 H new ATOM 152 N LEU A 10 1.161 6.349 -5.796 1.00 0.00 N ATOM 153 CA LEU A 10 2.288 5.482 -5.525 1.00 0.00 C ATOM 154 C LEU A 10 2.541 5.355 -4.025 1.00 0.00 C ATOM 155 O LEU A 10 2.361 4.285 -3.443 1.00 0.00 O ATOM 156 CB LEU A 10 3.525 6.044 -6.215 1.00 0.00 C ATOM 157 CG LEU A 10 4.756 5.153 -6.149 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.449 3.815 -6.801 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.931 5.836 -6.829 1.00 0.00 C ATOM 0 H LEU A 10 1.392 7.166 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 10 2.064 4.487 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.286 6.231 -7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.767 7.007 -5.766 1.00 0.00 H new ATOM 0 HG LEU A 10 5.026 4.978 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.331 3.176 -6.754 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.624 3.334 -6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.171 3.973 -7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.807 5.190 -6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.685 6.029 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.145 6.779 -6.326 1.00 0.00 H new ATOM 171 N ASN A 11 2.969 6.452 -3.406 1.00 0.00 N ATOM 172 CA ASN A 11 3.260 6.464 -1.975 1.00 0.00 C ATOM 173 C ASN A 11 2.058 6.011 -1.152 1.00 0.00 C ATOM 174 O ASN A 11 2.216 5.489 -0.049 1.00 0.00 O ATOM 175 CB ASN A 11 3.699 7.862 -1.532 1.00 0.00 C ATOM 176 CG ASN A 11 4.962 8.322 -2.235 1.00 0.00 C ATOM 177 OD1 ASN A 11 6.008 7.680 -2.139 1.00 0.00 O ATOM 178 ND2 ASN A 11 4.873 9.442 -2.940 1.00 0.00 N ATOM 0 H ASN A 11 3.122 7.345 -3.874 1.00 0.00 H new ATOM 0 HA ASN A 11 4.072 5.759 -1.800 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.896 8.572 -1.732 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.865 7.863 -0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.692 9.803 -3.430 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.986 9.942 -2.993 1.00 0.00 H new ATOM 185 N PHE A 12 0.858 6.208 -1.686 1.00 0.00 N ATOM 186 CA PHE A 12 -0.355 5.812 -0.981 1.00 0.00 C ATOM 187 C PHE A 12 -0.586 4.304 -1.079 1.00 0.00 C ATOM 188 O PHE A 12 -0.514 3.587 -0.082 1.00 0.00 O ATOM 189 CB PHE A 12 -1.568 6.565 -1.531 1.00 0.00 C ATOM 190 CG PHE A 12 -1.483 8.054 -1.354 1.00 0.00 C ATOM 191 CD1 PHE A 12 -1.358 8.608 -0.088 1.00 0.00 C ATOM 192 CD2 PHE A 12 -1.531 8.901 -2.449 1.00 0.00 C ATOM 193 CE1 PHE A 12 -1.282 9.977 0.079 1.00 0.00 C ATOM 194 CE2 PHE A 12 -1.455 10.272 -2.287 1.00 0.00 C ATOM 195 CZ PHE A 12 -1.330 10.810 -1.021 1.00 0.00 C ATOM 0 H PHE A 12 0.699 6.636 -2.598 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.225 6.070 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.675 6.339 -2.592 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.467 6.199 -1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.320 7.962 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.629 8.486 -3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.185 10.396 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.493 10.921 -3.149 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.270 11.881 -0.892 1.00 0.00 H new ATOM 205 N THR A 13 -0.867 3.829 -2.286 1.00 0.00 N ATOM 206 CA THR A 13 -1.118 2.407 -2.516 1.00 0.00 C ATOM 207 C THR A 13 -0.049 1.523 -1.868 1.00 0.00 C ATOM 208 O THR A 13 -0.292 0.352 -1.582 1.00 0.00 O ATOM 209 CB THR A 13 -1.186 2.122 -4.018 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.221 2.877 -4.624 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.434 0.665 -4.343 1.00 0.00 C ATOM 0 H THR A 13 -0.927 4.407 -3.124 1.00 0.00 H new ATOM 0 HA THR A 13 -2.074 2.165 -2.052 1.00 0.00 H new ATOM 0 HB THR A 13 -0.208 2.403 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.903 3.787 -4.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.470 0.535 -5.425 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.628 0.058 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.383 0.351 -3.908 1.00 0.00 H new ATOM 219 N ILE A 14 1.131 2.081 -1.629 1.00 0.00 N ATOM 220 CA ILE A 14 2.211 1.321 -1.014 1.00 0.00 C ATOM 221 C ILE A 14 2.138 1.411 0.491 1.00 0.00 C ATOM 222 O ILE A 14 1.778 0.455 1.171 1.00 0.00 O ATOM 223 CB ILE A 14 3.607 1.774 -1.515 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.714 0.993 -0.804 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.820 3.273 -1.365 1.00 0.00 C ATOM 226 CD1 ILE A 14 6.110 1.373 -1.252 1.00 0.00 C ATOM 0 H ILE A 14 1.363 3.049 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 14 2.080 0.281 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 14 3.651 1.554 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.629 1.156 0.270 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.564 -0.073 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.812 3.538 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.066 3.807 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.734 3.549 -0.314 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.842 0.779 -0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.214 1.183 -2.320 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.280 2.431 -1.053 1.00 0.00 H new ATOM 238 N VAL A 15 2.464 2.572 0.990 1.00 0.00 N ATOM 239 CA VAL A 15 2.433 2.836 2.423 1.00 0.00 C ATOM 240 C VAL A 15 1.153 2.292 3.050 1.00 0.00 C ATOM 241 O VAL A 15 1.143 1.891 4.211 1.00 0.00 O ATOM 242 CB VAL A 15 2.528 4.345 2.715 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.489 4.610 4.213 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.790 4.932 2.099 1.00 0.00 C ATOM 0 H VAL A 15 2.760 3.368 0.425 1.00 0.00 H new ATOM 0 HA VAL A 15 3.295 2.332 2.859 1.00 0.00 H new ATOM 0 HB VAL A 15 1.666 4.833 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.558 5.683 4.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.554 4.231 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.328 4.106 4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.839 5.999 2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.665 4.436 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.772 4.782 1.019 1.00 0.00 H new ATOM 254 N LEU A 16 0.075 2.278 2.274 1.00 0.00 N ATOM 255 CA LEU A 16 -1.201 1.782 2.770 1.00 0.00 C ATOM 256 C LEU A 16 -1.303 0.269 2.654 1.00 0.00 C ATOM 257 O LEU A 16 -1.429 -0.424 3.665 1.00 0.00 O ATOM 258 CB LEU A 16 -2.387 2.457 2.068 1.00 0.00 C ATOM 259 CG LEU A 16 -2.650 3.918 2.459 1.00 0.00 C ATOM 260 CD1 LEU A 16 -2.902 4.028 3.955 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.503 4.828 2.047 1.00 0.00 C ATOM 0 H LEU A 16 0.059 2.602 1.307 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.245 2.041 3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.221 2.413 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.286 1.877 2.276 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.540 4.247 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.087 5.070 4.217 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.771 3.427 4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.029 3.666 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.728 5.853 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.586 4.502 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.372 4.782 0.966 1.00 0.00 H new ATOM 273 N ILE A 17 -1.228 -0.256 1.434 1.00 0.00 N ATOM 274 CA ILE A 17 -1.296 -1.699 1.254 1.00 0.00 C ATOM 275 C ILE A 17 -0.105 -2.375 1.931 1.00 0.00 C ATOM 276 O ILE A 17 -0.103 -3.588 2.139 1.00 0.00 O ATOM 277 CB ILE A 17 -1.377 -2.098 -0.238 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.732 -1.688 -0.832 1.00 0.00 C ATOM 279 CG2 ILE A 17 -1.163 -3.598 -0.409 1.00 0.00 C ATOM 280 CD1 ILE A 17 -3.060 -0.215 -0.695 1.00 0.00 C ATOM 0 H ILE A 17 -1.123 0.283 0.575 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.215 -2.044 1.727 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.586 -1.572 -0.772 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.746 -1.953 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.517 -2.268 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.224 -3.856 -1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.180 -3.871 -0.025 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.931 -4.140 0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.034 -0.016 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.083 0.056 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.299 0.376 -1.205 1.00 0.00 H new ATOM 292 N THR A 18 0.894 -1.575 2.295 1.00 0.00 N ATOM 293 CA THR A 18 2.077 -2.093 2.971 1.00 0.00 C ATOM 294 C THR A 18 1.817 -2.230 4.468 1.00 0.00 C ATOM 295 O THR A 18 2.152 -3.251 5.068 1.00 0.00 O ATOM 296 CB THR A 18 3.287 -1.188 2.725 1.00 0.00 C ATOM 297 OG1 THR A 18 3.594 -1.127 1.344 1.00 0.00 O ATOM 298 CG2 THR A 18 4.535 -1.644 3.451 1.00 0.00 C ATOM 0 H THR A 18 0.907 -0.568 2.133 1.00 0.00 H new ATOM 0 HA THR A 18 2.297 -3.078 2.561 1.00 0.00 H new ATOM 0 HB THR A 18 2.998 -0.210 3.111 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.796 -0.856 0.843 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.354 -0.958 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.348 -1.656 4.525 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.803 -2.647 3.119 1.00 0.00 H new ATOM 306 N VAL A 19 1.207 -1.207 5.075 1.00 0.00 N ATOM 307 CA VAL A 19 0.905 -1.260 6.502 1.00 0.00 C ATOM 308 C VAL A 19 0.029 -2.468 6.816 1.00 0.00 C ATOM 309 O VAL A 19 0.357 -3.277 7.685 1.00 0.00 O ATOM 310 CB VAL A 19 0.206 0.024 6.998 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.155 -0.092 8.474 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.093 1.237 6.767 1.00 0.00 C ATOM 0 H VAL A 19 0.918 -0.348 4.607 1.00 0.00 H new ATOM 0 HA VAL A 19 1.857 -1.348 7.025 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.714 0.151 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.646 0.824 8.801 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.829 -0.937 8.619 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.751 -0.247 9.059 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.584 2.133 7.123 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.029 1.112 7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.302 1.337 5.702 1.00 0.00 H new ATOM 322 N ILE A 20 -1.082 -2.593 6.096 1.00 0.00 N ATOM 323 CA ILE A 20 -1.984 -3.696 6.287 1.00 0.00 C ATOM 324 C ILE A 20 -1.281 -5.020 6.009 1.00 0.00 C ATOM 325 O ILE A 20 -1.383 -5.963 6.792 1.00 0.00 O ATOM 326 CB ILE A 20 -3.209 -3.542 5.374 1.00 0.00 C ATOM 327 CG1 ILE A 20 -2.793 -3.498 3.901 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.992 -2.292 5.747 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.958 -3.316 2.951 1.00 0.00 C ATOM 0 H ILE A 20 -1.370 -1.933 5.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.316 -3.695 7.325 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.852 -4.411 5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.085 -2.682 3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.271 -4.422 3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.858 -2.196 5.091 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.327 -2.368 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.353 -1.416 5.636 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.591 -3.294 1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.656 -4.145 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.467 -2.378 3.175 1.00 0.00 H new ATOM 341 N LEU A 21 -0.546 -5.078 4.901 1.00 0.00 N ATOM 342 CA LEU A 21 0.193 -6.282 4.532 1.00 0.00 C ATOM 343 C LEU A 21 0.995 -6.814 5.713 1.00 0.00 C ATOM 344 O LEU A 21 0.994 -8.014 5.988 1.00 0.00 O ATOM 345 CB LEU A 21 1.109 -5.983 3.337 1.00 0.00 C ATOM 346 CG LEU A 21 2.011 -7.134 2.878 1.00 0.00 C ATOM 347 CD1 LEU A 21 2.681 -6.781 1.559 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.073 -7.441 3.925 1.00 0.00 C ATOM 0 H LEU A 21 -0.446 -4.305 4.243 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.519 -7.055 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.487 -5.677 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.741 -5.132 3.593 1.00 0.00 H new ATOM 0 HG LEU A 21 1.389 -8.019 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.319 -7.606 1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.919 -6.600 0.801 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.286 -5.883 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.701 -8.261 3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.689 -6.557 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.591 -7.725 4.860 1.00 0.00 H new ATOM 360 N MET A 22 1.672 -5.917 6.415 1.00 0.00 N ATOM 361 CA MET A 22 2.463 -6.306 7.571 1.00 0.00 C ATOM 362 C MET A 22 1.564 -6.551 8.779 1.00 0.00 C ATOM 363 O MET A 22 1.975 -7.181 9.752 1.00 0.00 O ATOM 364 CB MET A 22 3.496 -5.225 7.897 1.00 0.00 C ATOM 365 CG MET A 22 4.471 -4.952 6.763 1.00 0.00 C ATOM 366 SD MET A 22 5.674 -3.674 7.174 1.00 0.00 S ATOM 367 CE MET A 22 6.632 -3.611 5.661 1.00 0.00 C ATOM 0 H MET A 22 1.689 -4.919 6.205 1.00 0.00 H new ATOM 0 HA MET A 22 2.985 -7.233 7.332 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.975 -4.301 8.148 1.00 0.00 H new ATOM 0 HB3 MET A 22 4.056 -5.525 8.782 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.997 -5.873 6.512 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.915 -4.650 5.876 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.110 -2.635 5.573 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.396 -4.388 5.681 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.974 -3.771 4.807 1.00 0.00 H new ATOM 377 N TRP A 23 0.332 -6.052 8.709 1.00 0.00 N ATOM 378 CA TRP A 23 -0.620 -6.215 9.794 1.00 0.00 C ATOM 379 C TRP A 23 -1.108 -7.647 9.875 1.00 0.00 C ATOM 380 O TRP A 23 -1.492 -8.119 10.945 1.00 0.00 O ATOM 381 CB TRP A 23 -1.805 -5.261 9.624 1.00 0.00 C ATOM 382 CG TRP A 23 -2.813 -5.362 10.729 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.598 -5.130 12.058 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.191 -5.726 10.602 1.00 0.00 C ATOM 385 NE1 TRP A 23 -3.761 -5.325 12.764 1.00 0.00 N ATOM 386 CE2 TRP A 23 -4.752 -5.692 11.892 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.005 -6.077 9.522 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.091 -5.996 12.130 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.334 -6.377 9.758 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.865 -6.335 11.053 1.00 0.00 C ATOM 0 H TRP A 23 -0.027 -5.531 7.909 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.109 -5.972 10.726 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.434 -4.237 9.573 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.296 -5.469 8.674 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.653 -4.836 12.490 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.869 -5.215 13.772 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.603 -6.113 8.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.503 -5.965 13.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.973 -6.648 8.930 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.907 -6.575 11.205 1.00 0.00 H new ATOM 401 N LEU A 24 -1.082 -8.345 8.748 1.00 0.00 N ATOM 402 CA LEU A 24 -1.519 -9.736 8.739 1.00 0.00 C ATOM 403 C LEU A 24 -0.374 -10.698 8.415 1.00 0.00 C ATOM 404 O LEU A 24 -0.455 -11.883 8.737 1.00 0.00 O ATOM 405 CB LEU A 24 -2.733 -9.978 7.815 1.00 0.00 C ATOM 406 CG LEU A 24 -2.545 -9.753 6.308 1.00 0.00 C ATOM 407 CD1 LEU A 24 -2.184 -8.314 6.010 1.00 0.00 C ATOM 408 CD2 LEU A 24 -1.501 -10.702 5.744 1.00 0.00 C ATOM 0 H LEU A 24 -0.771 -7.983 7.847 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.850 -9.949 9.755 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.064 -11.006 7.961 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.543 -9.331 8.151 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.495 -9.966 5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.057 -8.186 4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.981 -7.659 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.254 -8.060 6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.386 -10.523 4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.548 -10.533 6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.819 -11.732 5.907 1.00 0.00 H new