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= -0.0497 X(o=-0.05,f=-0.048) USER MOD Single : A 13 THR OG1 : rot -122:sc= -0.294 USER MOD Single : A 18 THR OG1 : rot 114:sc= 0.931 USER MOD Single : A 22 MET CE :methyl 177:sc= -3.4 (180deg=-3.53) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -2.169 8.613 -4.211 1.00 0.00 N ATOM 133 CA PHE A 9 -2.425 7.177 -4.168 1.00 0.00 C ATOM 134 C PHE A 9 -1.146 6.378 -4.346 1.00 0.00 C ATOM 135 O PHE A 9 -1.007 5.278 -3.819 1.00 0.00 O ATOM 136 CB PHE A 9 -3.441 6.787 -5.244 1.00 0.00 C ATOM 137 CG PHE A 9 -3.765 5.319 -5.265 1.00 0.00 C ATOM 138 CD1 PHE A 9 -4.318 4.703 -4.155 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.515 4.558 -6.396 1.00 0.00 C ATOM 140 CE1 PHE A 9 -4.616 3.353 -4.171 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.811 3.208 -6.419 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.363 2.605 -5.304 1.00 0.00 C ATOM 0 HA PHE A 9 -2.834 6.942 -3.185 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.360 7.351 -5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.053 7.079 -6.220 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.519 5.284 -3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.084 5.025 -7.269 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.046 2.884 -3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.611 2.625 -7.306 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.596 1.551 -5.319 1.00 0.00 H new ATOM 152 N LEU A 10 -0.218 6.942 -5.093 1.00 0.00 N ATOM 153 CA LEU A 10 1.058 6.302 -5.357 1.00 0.00 C ATOM 154 C LEU A 10 1.680 5.752 -4.069 1.00 0.00 C ATOM 155 O LEU A 10 1.510 4.574 -3.737 1.00 0.00 O ATOM 156 CB LEU A 10 1.993 7.305 -6.027 1.00 0.00 C ATOM 157 CG LEU A 10 3.329 6.732 -6.477 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.090 5.612 -7.475 1.00 0.00 C ATOM 159 CD2 LEU A 10 4.190 7.828 -7.084 1.00 0.00 C ATOM 0 H LEU A 10 -0.326 7.855 -5.534 1.00 0.00 H new ATOM 0 HA LEU A 10 0.898 5.456 -6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.486 7.730 -6.893 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.181 8.125 -5.333 1.00 0.00 H new ATOM 0 HG LEU A 10 3.860 6.324 -5.616 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.047 5.202 -7.797 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.498 4.826 -7.005 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.553 6.003 -8.339 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.144 7.407 -7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.678 8.259 -7.944 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.367 8.605 -6.341 1.00 0.00 H new ATOM 171 N ASN A 11 2.390 6.608 -3.336 1.00 0.00 N ATOM 172 CA ASN A 11 3.021 6.200 -2.087 1.00 0.00 C ATOM 173 C ASN A 11 2.024 5.467 -1.198 1.00 0.00 C ATOM 174 O ASN A 11 2.354 4.457 -0.579 1.00 0.00 O ATOM 175 CB ASN A 11 3.583 7.417 -1.352 1.00 0.00 C ATOM 176 CG ASN A 11 4.630 8.153 -2.167 1.00 0.00 C ATOM 177 OD1 ASN A 11 5.659 7.584 -2.533 1.00 0.00 O ATOM 178 ND2 ASN A 11 4.372 9.422 -2.454 1.00 0.00 N ATOM 0 H ASN A 11 2.541 7.585 -3.586 1.00 0.00 H new ATOM 0 HA ASN A 11 3.841 5.522 -2.323 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.769 8.100 -1.110 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.021 7.097 -0.407 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.040 9.968 -2.999 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.506 9.852 -2.130 1.00 0.00 H new ATOM 185 N PHE A 12 0.798 5.978 -1.150 1.00 0.00 N ATOM 186 CA PHE A 12 -0.252 5.367 -0.345 1.00 0.00 C ATOM 187 C PHE A 12 -0.483 3.919 -0.763 1.00 0.00 C ATOM 188 O PHE A 12 -0.817 3.072 0.062 1.00 0.00 O ATOM 189 CB PHE A 12 -1.551 6.165 -0.473 1.00 0.00 C ATOM 190 CG PHE A 12 -2.688 5.597 0.328 1.00 0.00 C ATOM 191 CD1 PHE A 12 -2.589 5.473 1.705 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.856 5.188 -0.295 1.00 0.00 C ATOM 193 CE1 PHE A 12 -3.633 4.950 2.445 1.00 0.00 C ATOM 194 CE2 PHE A 12 -4.903 4.665 0.439 1.00 0.00 C ATOM 195 CZ PHE A 12 -4.792 4.546 1.811 1.00 0.00 C ATOM 0 H PHE A 12 0.508 6.813 -1.659 1.00 0.00 H new ATOM 0 HA PHE A 12 0.069 5.377 0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.370 7.191 -0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.841 6.204 -1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.686 5.789 2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.949 5.279 -1.367 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.543 4.857 3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.808 4.349 -0.059 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.610 4.138 2.387 1.00 0.00 H new ATOM 205 N THR A 13 -0.302 3.640 -2.051 1.00 0.00 N ATOM 206 CA THR A 13 -0.493 2.291 -2.572 1.00 0.00 C ATOM 207 C THR A 13 0.622 1.362 -2.100 1.00 0.00 C ATOM 208 O THR A 13 0.397 0.177 -1.856 1.00 0.00 O ATOM 209 CB THR A 13 -0.553 2.304 -4.103 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.652 3.073 -4.559 1.00 0.00 O ATOM 211 CG2 THR A 13 -0.679 0.923 -4.712 1.00 0.00 C ATOM 0 H THR A 13 -0.024 4.328 -2.751 1.00 0.00 H new ATOM 0 HA THR A 13 -1.442 1.916 -2.188 1.00 0.00 H new ATOM 0 HB THR A 13 0.394 2.740 -4.421 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.234 2.514 -5.115 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.716 1.006 -5.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.181 0.318 -4.424 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.593 0.449 -4.353 1.00 0.00 H new ATOM 219 N ILE A 14 1.815 1.916 -1.945 1.00 0.00 N ATOM 220 CA ILE A 14 2.959 1.140 -1.478 1.00 0.00 C ATOM 221 C ILE A 14 2.958 1.094 0.033 1.00 0.00 C ATOM 222 O ILE A 14 3.372 0.115 0.649 1.00 0.00 O ATOM 223 CB ILE A 14 4.303 1.702 -1.977 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.380 1.674 -3.507 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.468 0.929 -1.375 1.00 0.00 C ATOM 226 CD1 ILE A 14 3.363 2.558 -4.191 1.00 0.00 C ATOM 0 H ILE A 14 2.018 2.897 -2.135 1.00 0.00 H new ATOM 0 HA ILE A 14 2.857 0.136 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 14 4.370 2.740 -1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.379 1.981 -3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.242 0.648 -3.849 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.407 1.343 -1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.435 1.009 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.397 -0.120 -1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.483 2.482 -5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.358 2.238 -3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.513 3.592 -3.881 1.00 0.00 H new ATOM 238 N VAL A 15 2.454 2.163 0.612 1.00 0.00 N ATOM 239 CA VAL A 15 2.339 2.282 2.050 1.00 0.00 C ATOM 240 C VAL A 15 1.137 1.493 2.538 1.00 0.00 C ATOM 241 O VAL A 15 1.077 1.083 3.696 1.00 0.00 O ATOM 242 CB VAL A 15 2.156 3.749 2.463 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.036 3.877 3.976 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.298 4.604 1.937 1.00 0.00 C ATOM 0 H VAL A 15 2.112 2.975 0.098 1.00 0.00 H new ATOM 0 HA VAL A 15 3.255 1.892 2.494 1.00 0.00 H new ATOM 0 HB VAL A 15 1.229 4.111 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.907 4.926 4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.175 3.306 4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.940 3.491 4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.147 5.640 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.242 4.240 2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.325 4.546 0.849 1.00 0.00 H new ATOM 254 N LEU A 16 0.172 1.290 1.645 1.00 0.00 N ATOM 255 CA LEU A 16 -1.032 0.553 2.010 1.00 0.00 C ATOM 256 C LEU A 16 -0.769 -0.938 1.940 1.00 0.00 C ATOM 257 O LEU A 16 -1.254 -1.699 2.778 1.00 0.00 O ATOM 258 CB LEU A 16 -2.250 0.944 1.149 1.00 0.00 C ATOM 259 CG LEU A 16 -2.225 0.535 -0.326 1.00 0.00 C ATOM 260 CD1 LEU A 16 -2.307 -0.978 -0.490 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.367 1.210 -1.072 1.00 0.00 C ATOM 0 H LEU A 16 0.199 1.619 0.680 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.283 0.823 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.139 0.509 1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.364 2.027 1.197 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.275 0.862 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.287 -1.231 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.459 -1.445 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.234 -1.342 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.342 0.914 -2.121 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.318 0.908 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.260 2.292 -0.998 1.00 0.00 H new ATOM 273 N ILE A 17 0.040 -1.354 0.971 1.00 0.00 N ATOM 274 CA ILE A 17 0.394 -2.740 0.851 1.00 0.00 C ATOM 275 C ILE A 17 1.422 -3.071 1.923 1.00 0.00 C ATOM 276 O ILE A 17 1.570 -4.224 2.337 1.00 0.00 O ATOM 277 CB ILE A 17 0.892 -3.078 -0.589 1.00 0.00 C ATOM 278 CG1 ILE A 17 1.563 -4.446 -0.644 1.00 0.00 C ATOM 279 CG2 ILE A 17 1.850 -2.010 -1.111 1.00 0.00 C ATOM 280 CD1 ILE A 17 2.900 -4.447 0.051 1.00 0.00 C ATOM 0 H ILE A 17 0.455 -0.744 0.266 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.485 -3.365 1.009 1.00 0.00 H new ATOM 0 HB ILE A 17 0.011 -3.100 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.913 -5.188 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.695 -4.744 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.178 -2.275 -2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.341 -1.047 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.716 -1.944 -0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.342 -5.441 -0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.560 -3.725 -0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.766 -4.176 1.098 1.00 0.00 H new ATOM 292 N THR A 18 2.098 -2.031 2.401 1.00 0.00 N ATOM 293 CA THR A 18 3.094 -2.185 3.456 1.00 0.00 C ATOM 294 C THR A 18 2.430 -2.231 4.830 1.00 0.00 C ATOM 295 O THR A 18 2.662 -3.155 5.613 1.00 0.00 O ATOM 296 CB THR A 18 4.115 -1.046 3.404 1.00 0.00 C ATOM 297 OG1 THR A 18 4.814 -1.056 2.174 1.00 0.00 O ATOM 298 CG2 THR A 18 5.143 -1.107 4.515 1.00 0.00 C ATOM 0 H THR A 18 1.974 -1.073 2.075 1.00 0.00 H new ATOM 0 HA THR A 18 3.613 -3.129 3.291 1.00 0.00 H new ATOM 0 HB THR A 18 3.532 -0.133 3.522 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.592 -0.248 1.665 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.835 -0.270 4.417 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.640 -1.051 5.480 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.696 -2.044 4.448 1.00 0.00 H new ATOM 306 N VAL A 19 1.603 -1.232 5.120 1.00 0.00 N ATOM 307 CA VAL A 19 0.913 -1.165 6.401 1.00 0.00 C ATOM 308 C VAL A 19 -0.017 -2.359 6.592 1.00 0.00 C ATOM 309 O VAL A 19 -0.262 -2.790 7.719 1.00 0.00 O ATOM 310 CB VAL A 19 0.102 0.140 6.541 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.618 0.189 7.882 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.008 1.350 6.378 1.00 0.00 C ATOM 0 H VAL A 19 1.395 -0.460 4.486 1.00 0.00 H new ATOM 0 HA VAL A 19 1.682 -1.185 7.173 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.649 0.161 5.751 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.183 1.118 7.958 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.300 -0.658 7.960 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.113 0.142 8.689 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.419 2.262 6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.782 1.331 7.145 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.473 1.326 5.392 1.00 0.00 H new ATOM 322 N ILE A 20 -0.540 -2.890 5.489 1.00 0.00 N ATOM 323 CA ILE A 20 -1.446 -4.026 5.561 1.00 0.00 C ATOM 324 C ILE A 20 -0.691 -5.323 5.846 1.00 0.00 C ATOM 325 O ILE A 20 -1.037 -6.047 6.776 1.00 0.00 O ATOM 326 CB ILE A 20 -2.281 -4.187 4.271 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.268 -5.348 4.416 1.00 0.00 C ATOM 328 CG2 ILE A 20 -1.379 -4.410 3.069 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.250 -5.168 5.554 1.00 0.00 C ATOM 0 H ILE A 20 -0.352 -2.553 4.545 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.128 -3.822 6.386 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.843 -3.267 4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.821 -5.462 3.484 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.710 -6.271 4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.989 -4.521 2.172 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.712 -3.556 2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.788 -5.314 3.220 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.918 -6.028 5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.706 -5.084 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.834 -4.262 5.391 1.00 0.00 H new ATOM 341 N LEU A 21 0.339 -5.621 5.050 1.00 0.00 N ATOM 342 CA LEU A 21 1.110 -6.846 5.254 1.00 0.00 C ATOM 343 C LEU A 21 1.682 -6.908 6.664 1.00 0.00 C ATOM 344 O LEU A 21 1.920 -7.986 7.203 1.00 0.00 O ATOM 345 CB LEU A 21 2.217 -6.972 4.218 1.00 0.00 C ATOM 346 CG LEU A 21 3.167 -5.803 4.204 1.00 0.00 C ATOM 347 CD1 LEU A 21 4.061 -5.794 5.438 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.990 -5.782 2.925 1.00 0.00 C ATOM 0 H LEU A 21 0.653 -5.041 4.272 1.00 0.00 H new ATOM 0 HA LEU A 21 0.431 -7.689 5.130 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.781 -7.885 4.410 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.768 -7.076 3.230 1.00 0.00 H new ATOM 0 HG LEU A 21 2.568 -4.892 4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.733 -4.937 5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.444 -5.726 6.334 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.646 -6.713 5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.667 -4.928 2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.569 -6.702 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.325 -5.701 2.065 1.00 0.00 H new ATOM 360 N MET A 22 1.898 -5.749 7.265 1.00 0.00 N ATOM 361 CA MET A 22 2.433 -5.699 8.614 1.00 0.00 C ATOM 362 C MET A 22 1.356 -6.131 9.602 1.00 0.00 C ATOM 363 O MET A 22 1.474 -7.168 10.255 1.00 0.00 O ATOM 364 CB MET A 22 2.937 -4.282 8.931 1.00 0.00 C ATOM 365 CG MET A 22 3.621 -4.134 10.287 1.00 0.00 C ATOM 366 SD MET A 22 2.516 -4.381 11.692 1.00 0.00 S ATOM 367 CE MET A 22 1.317 -3.080 11.412 1.00 0.00 C ATOM 0 H MET A 22 1.713 -4.839 6.844 1.00 0.00 H new ATOM 0 HA MET A 22 3.278 -6.382 8.698 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.636 -3.978 8.152 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.093 -3.594 8.889 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.440 -4.851 10.350 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.062 -3.139 10.354 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.536 -3.136 12.170 1.00 0.00 H new ATOM 0 HE2 MET A 22 1.812 -2.110 11.471 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.873 -3.201 10.424 1.00 0.00 H new ATOM 377 N TRP A 23 0.291 -5.345 9.680 1.00 0.00 N ATOM 378 CA TRP A 23 -0.815 -5.643 10.569 1.00 0.00 C ATOM 379 C TRP A 23 -1.581 -6.864 10.088 1.00 0.00 C ATOM 380 O TRP A 23 -2.528 -7.304 10.741 1.00 0.00 O ATOM 381 CB TRP A 23 -1.755 -4.441 10.670 1.00 0.00 C ATOM 382 CG TRP A 23 -2.918 -4.670 11.588 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.866 -4.953 12.922 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.305 -4.636 11.237 1.00 0.00 C ATOM 385 NE1 TRP A 23 -4.138 -5.096 13.423 1.00 0.00 N ATOM 386 CE2 TRP A 23 -5.039 -4.906 12.408 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.997 -4.403 10.047 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.431 -4.949 12.421 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.380 -4.446 10.061 1.00 0.00 C ATOM 390 CH2 TRP A 23 -7.083 -4.717 11.241 1.00 0.00 C ATOM 0 H TRP A 23 0.173 -4.492 9.133 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.408 -5.858 11.557 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.191 -3.576 11.019 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.129 -4.197 9.676 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.959 -5.050 13.499 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.373 -5.309 14.392 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.463 -4.193 9.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.976 -5.158 13.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.926 -4.268 9.147 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.162 -4.743 11.219 1.00 0.00 H new ATOM 401 N LEU A 24 -1.176 -7.420 8.945 1.00 0.00 N ATOM 402 CA LEU A 24 -1.851 -8.587 8.421 1.00 0.00 C ATOM 403 C LEU A 24 -0.869 -9.710 8.116 1.00 0.00 C ATOM 404 O LEU A 24 -0.899 -10.755 8.767 1.00 0.00 O ATOM 405 CB LEU A 24 -2.672 -8.225 7.175 1.00 0.00 C ATOM 406 CG LEU A 24 -3.540 -9.349 6.594 1.00 0.00 C ATOM 407 CD1 LEU A 24 -2.687 -10.508 6.099 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.541 -9.833 7.632 1.00 0.00 C ATOM 0 H LEU A 24 -0.397 -7.082 8.380 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.534 -8.948 9.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.319 -7.383 7.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.987 -7.883 6.399 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.084 -8.946 5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.332 -11.287 5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.011 -10.155 5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.106 -10.913 6.928 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.150 -10.630 7.206 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.007 -10.211 8.504 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.184 -9.005 7.931 1.00 0.00 H new