USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=2 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= -1.55 K(o=-1.6,f=-4.9!) USER MOD Single : A 13 THR OG1 : rot -156:sc= -0.285! USER MOD Single : A 18 THR OG1 : rot 48:sc= 1.12 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 0.068 8.994 -4.995 1.00 0.00 N ATOM 133 CA PHE A 9 -0.667 7.761 -5.246 1.00 0.00 C ATOM 134 C PHE A 9 0.252 6.546 -5.220 1.00 0.00 C ATOM 135 O PHE A 9 -0.203 5.415 -5.046 1.00 0.00 O ATOM 136 CB PHE A 9 -1.393 7.825 -6.596 1.00 0.00 C ATOM 137 CG PHE A 9 -2.211 6.592 -6.878 1.00 0.00 C ATOM 138 CD1 PHE A 9 -3.223 6.207 -6.014 1.00 0.00 C ATOM 139 CD2 PHE A 9 -1.968 5.818 -8.003 1.00 0.00 C ATOM 140 CE1 PHE A 9 -3.979 5.077 -6.266 1.00 0.00 C ATOM 141 CE2 PHE A 9 -2.720 4.687 -8.260 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.726 4.317 -7.389 1.00 0.00 C ATOM 0 HA PHE A 9 -1.401 7.656 -4.447 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.044 8.699 -6.612 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.660 7.959 -7.392 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.424 6.797 -5.132 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.182 6.102 -8.687 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.766 4.790 -5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.521 4.094 -9.140 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.314 3.433 -7.587 1.00 0.00 H new ATOM 152 N LEU A 10 1.540 6.785 -5.401 1.00 0.00 N ATOM 153 CA LEU A 10 2.523 5.725 -5.408 1.00 0.00 C ATOM 154 C LEU A 10 2.879 5.310 -3.984 1.00 0.00 C ATOM 155 O LEU A 10 2.686 4.156 -3.598 1.00 0.00 O ATOM 156 CB LEU A 10 3.753 6.209 -6.180 1.00 0.00 C ATOM 157 CG LEU A 10 4.929 5.241 -6.264 1.00 0.00 C ATOM 158 CD1 LEU A 10 6.001 5.816 -7.174 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.497 4.986 -4.881 1.00 0.00 C ATOM 0 H LEU A 10 1.928 7.717 -5.546 1.00 0.00 H new ATOM 0 HA LEU A 10 2.117 4.842 -5.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.443 6.457 -7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.104 7.132 -5.719 1.00 0.00 H new ATOM 0 HG LEU A 10 4.582 4.294 -6.677 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.840 5.122 -7.232 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.588 5.970 -8.171 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.346 6.769 -6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.336 4.294 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.839 5.926 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.725 4.554 -4.244 1.00 0.00 H new ATOM 171 N ASN A 11 3.396 6.252 -3.207 1.00 0.00 N ATOM 172 CA ASN A 11 3.775 5.971 -1.829 1.00 0.00 C ATOM 173 C ASN A 11 2.548 5.632 -0.984 1.00 0.00 C ATOM 174 O ASN A 11 2.655 4.933 0.021 1.00 0.00 O ATOM 175 CB ASN A 11 4.534 7.158 -1.230 1.00 0.00 C ATOM 176 CG ASN A 11 4.927 6.930 0.216 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.073 6.734 1.079 1.00 0.00 O ATOM 178 ND2 ASN A 11 6.228 6.954 0.487 1.00 0.00 N ATOM 0 H ASN A 11 3.562 7.213 -3.505 1.00 0.00 H new ATOM 0 HA ASN A 11 4.435 5.103 -1.827 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.430 7.346 -1.821 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.914 8.052 -1.297 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.553 6.806 1.443 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.902 7.120 -0.261 1.00 0.00 H new ATOM 185 N PHE A 12 1.381 6.124 -1.396 1.00 0.00 N ATOM 186 CA PHE A 12 0.148 5.852 -0.664 1.00 0.00 C ATOM 187 C PHE A 12 -0.335 4.428 -0.934 1.00 0.00 C ATOM 188 O PHE A 12 -0.370 3.593 -0.033 1.00 0.00 O ATOM 189 CB PHE A 12 -0.943 6.852 -1.066 1.00 0.00 C ATOM 190 CG PHE A 12 -2.245 6.704 -0.312 1.00 0.00 C ATOM 191 CD1 PHE A 12 -2.381 5.790 0.726 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.332 7.497 -0.644 1.00 0.00 C ATOM 193 CE1 PHE A 12 -3.576 5.671 1.411 1.00 0.00 C ATOM 194 CE2 PHE A 12 -4.528 7.381 0.040 1.00 0.00 C ATOM 195 CZ PHE A 12 -4.650 6.466 1.066 1.00 0.00 C ATOM 0 H PHE A 12 1.265 6.707 -2.225 1.00 0.00 H new ATOM 0 HA PHE A 12 0.355 5.958 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.564 7.863 -0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.142 6.743 -2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.544 5.166 1.001 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.244 8.214 -1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.669 4.956 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.367 8.006 -0.229 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.585 6.372 1.598 1.00 0.00 H new ATOM 205 N THR A 13 -0.721 4.168 -2.178 1.00 0.00 N ATOM 206 CA THR A 13 -1.225 2.857 -2.579 1.00 0.00 C ATOM 207 C THR A 13 -0.329 1.713 -2.099 1.00 0.00 C ATOM 208 O THR A 13 -0.817 0.627 -1.797 1.00 0.00 O ATOM 209 CB THR A 13 -1.369 2.796 -4.101 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.259 3.797 -4.560 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.882 1.463 -4.605 1.00 0.00 C ATOM 0 H THR A 13 -0.694 4.853 -2.933 1.00 0.00 H new ATOM 0 HA THR A 13 -2.199 2.729 -2.106 1.00 0.00 H new ATOM 0 HB THR A 13 -0.363 2.950 -4.490 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.636 3.528 -5.424 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.960 1.490 -5.692 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.192 0.673 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.864 1.265 -4.176 1.00 0.00 H new ATOM 219 N ILE A 14 0.976 1.956 -2.029 1.00 0.00 N ATOM 220 CA ILE A 14 1.918 0.928 -1.590 1.00 0.00 C ATOM 221 C ILE A 14 1.926 0.814 -0.082 1.00 0.00 C ATOM 222 O ILE A 14 1.542 -0.207 0.486 1.00 0.00 O ATOM 223 CB ILE A 14 3.339 1.210 -2.097 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.362 1.235 -3.627 1.00 0.00 C ATOM 225 CG2 ILE A 14 4.320 0.173 -1.565 1.00 0.00 C ATOM 226 CD1 ILE A 14 2.934 -0.072 -4.258 1.00 0.00 C ATOM 0 H ILE A 14 1.405 2.850 -2.269 1.00 0.00 H new ATOM 0 HA ILE A 14 1.584 -0.018 -2.017 1.00 0.00 H new ATOM 0 HB ILE A 14 3.647 2.188 -1.728 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.707 2.031 -3.979 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.370 1.479 -3.963 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.320 0.394 -1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.324 0.202 -0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.018 -0.819 -1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.974 0.018 -5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.604 -0.869 -3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.915 -0.308 -3.951 1.00 0.00 H new ATOM 238 N VAL A 15 2.341 1.882 0.554 1.00 0.00 N ATOM 239 CA VAL A 15 2.375 1.938 2.006 1.00 0.00 C ATOM 240 C VAL A 15 1.006 1.586 2.572 1.00 0.00 C ATOM 241 O VAL A 15 0.887 1.104 3.697 1.00 0.00 O ATOM 242 CB VAL A 15 2.768 3.341 2.496 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.766 3.406 4.016 1.00 0.00 C ATOM 244 CG2 VAL A 15 4.128 3.739 1.943 1.00 0.00 C ATOM 0 H VAL A 15 2.663 2.732 0.091 1.00 0.00 H new ATOM 0 HA VAL A 15 3.119 1.220 2.350 1.00 0.00 H new ATOM 0 HB VAL A 15 2.026 4.049 2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.047 4.409 4.338 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.769 3.172 4.389 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.480 2.684 4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.389 4.735 2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.880 3.025 2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.091 3.743 0.854 1.00 0.00 H new ATOM 254 N LEU A 16 -0.024 1.831 1.768 1.00 0.00 N ATOM 255 CA LEU A 16 -1.397 1.546 2.165 1.00 0.00 C ATOM 256 C LEU A 16 -1.598 0.045 2.286 1.00 0.00 C ATOM 257 O LEU A 16 -1.861 -0.469 3.377 1.00 0.00 O ATOM 258 CB LEU A 16 -2.385 2.150 1.157 1.00 0.00 C ATOM 259 CG LEU A 16 -3.874 1.977 1.485 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.728 2.700 0.457 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.259 0.504 1.537 1.00 0.00 C ATOM 0 H LEU A 16 0.068 2.228 0.833 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.587 2.002 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.175 3.216 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.195 1.704 0.181 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.053 2.412 2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.782 2.569 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.484 3.762 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.532 2.288 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.320 0.413 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.060 0.042 0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.673 0.002 2.307 1.00 0.00 H new ATOM 273 N ILE A 17 -1.429 -0.668 1.176 1.00 0.00 N ATOM 274 CA ILE A 17 -1.553 -2.104 1.198 1.00 0.00 C ATOM 275 C ILE A 17 -0.486 -2.684 2.110 1.00 0.00 C ATOM 276 O ILE A 17 -0.626 -3.789 2.636 1.00 0.00 O ATOM 277 CB ILE A 17 -1.514 -2.710 -0.240 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.177 -4.198 -0.213 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.526 -1.972 -1.136 1.00 0.00 C ATOM 280 CD1 ILE A 17 0.265 -4.439 0.164 1.00 0.00 C ATOM 0 H ILE A 17 -1.208 -0.270 0.263 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.529 -2.375 1.601 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.514 -2.588 -0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.828 -4.705 0.498 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.374 -4.633 -1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.528 -2.423 -2.128 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.817 -0.924 -1.213 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.474 -2.040 -0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.465 -5.511 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.917 -3.954 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.456 -4.027 1.155 1.00 0.00 H new ATOM 292 N THR A 18 0.566 -1.904 2.325 1.00 0.00 N ATOM 293 CA THR A 18 1.645 -2.318 3.205 1.00 0.00 C ATOM 294 C THR A 18 1.176 -2.277 4.654 1.00 0.00 C ATOM 295 O THR A 18 1.451 -3.190 5.430 1.00 0.00 O ATOM 296 CB THR A 18 2.866 -1.416 3.020 1.00 0.00 C ATOM 297 OG1 THR A 18 3.327 -1.462 1.681 1.00 0.00 O ATOM 298 CG2 THR A 18 4.028 -1.788 3.916 1.00 0.00 C ATOM 0 H THR A 18 0.693 -0.984 1.902 1.00 0.00 H new ATOM 0 HA THR A 18 1.931 -3.339 2.951 1.00 0.00 H new ATOM 0 HB THR A 18 2.526 -0.415 3.288 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.568 -1.354 1.070 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.860 -1.108 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.721 -1.714 4.959 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.340 -2.810 3.701 1.00 0.00 H new ATOM 306 N VAL A 19 0.448 -1.217 5.010 1.00 0.00 N ATOM 307 CA VAL A 19 -0.072 -1.073 6.366 1.00 0.00 C ATOM 308 C VAL A 19 -0.909 -2.287 6.747 1.00 0.00 C ATOM 309 O VAL A 19 -0.703 -2.891 7.803 1.00 0.00 O ATOM 310 CB VAL A 19 -0.929 0.202 6.519 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.473 0.318 7.937 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.122 1.440 6.152 1.00 0.00 C ATOM 0 H VAL A 19 0.208 -0.451 4.381 1.00 0.00 H new ATOM 0 HA VAL A 19 0.787 -0.993 7.032 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.773 0.129 5.834 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.074 1.223 8.023 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.092 -0.551 8.162 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.643 0.365 8.642 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.745 2.327 6.267 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.745 1.517 6.809 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.213 1.363 5.117 1.00 0.00 H new ATOM 322 N ILE A 20 -1.846 -2.654 5.875 1.00 0.00 N ATOM 323 CA ILE A 20 -2.695 -3.811 6.130 1.00 0.00 C ATOM 324 C ILE A 20 -1.850 -5.069 6.300 1.00 0.00 C ATOM 325 O ILE A 20 -1.669 -5.561 7.419 1.00 0.00 O ATOM 326 CB ILE A 20 -3.743 -4.032 5.023 1.00 0.00 C ATOM 327 CG1 ILE A 20 -4.775 -2.897 5.002 1.00 0.00 C ATOM 328 CG2 ILE A 20 -4.443 -5.374 5.194 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.197 -1.536 4.689 1.00 0.00 C ATOM 0 H ILE A 20 -2.034 -2.172 4.996 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.234 -3.605 7.055 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.216 -4.035 4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.541 -3.132 4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.270 -2.854 5.972 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.178 -5.505 4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.708 -6.177 5.144 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.945 -5.402 6.161 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.994 -0.792 4.694 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.452 -1.275 5.441 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.727 -1.558 3.706 1.00 0.00 H new ATOM 341 N LEU A 21 -1.316 -5.586 5.195 1.00 0.00 N ATOM 342 CA LEU A 21 -0.487 -6.782 5.259 1.00 0.00 C ATOM 343 C LEU A 21 0.495 -6.733 6.412 1.00 0.00 C ATOM 344 O LEU A 21 0.618 -7.699 7.155 1.00 0.00 O ATOM 345 CB LEU A 21 0.246 -7.033 3.962 1.00 0.00 C ATOM 346 CG LEU A 21 -0.622 -7.648 2.879 1.00 0.00 C ATOM 347 CD1 LEU A 21 -1.269 -8.934 3.373 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.674 -6.669 2.385 1.00 0.00 C ATOM 0 H LEU A 21 -1.441 -5.201 4.259 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.170 -7.614 5.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.653 -6.090 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.092 -7.692 4.155 1.00 0.00 H new ATOM 0 HG LEU A 21 0.024 -7.890 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.887 -9.358 2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.494 -9.648 3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.891 -8.718 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.277 -7.143 1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.316 -6.375 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.185 -5.786 1.974 1.00 0.00 H new ATOM 360 N MET A 22 1.189 -5.609 6.571 1.00 0.00 N ATOM 361 CA MET A 22 2.154 -5.459 7.660 1.00 0.00 C ATOM 362 C MET A 22 1.590 -6.026 8.956 1.00 0.00 C ATOM 363 O MET A 22 2.205 -6.882 9.586 1.00 0.00 O ATOM 364 CB MET A 22 2.521 -3.984 7.846 1.00 0.00 C ATOM 365 CG MET A 22 3.530 -3.737 8.956 1.00 0.00 C ATOM 366 SD MET A 22 5.117 -4.532 8.643 1.00 0.00 S ATOM 367 CE MET A 22 6.032 -4.050 10.105 1.00 0.00 C ATOM 0 H MET A 22 1.103 -4.793 5.965 1.00 0.00 H new ATOM 0 HA MET A 22 3.055 -6.015 7.400 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.924 -3.599 6.909 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.614 -3.418 8.060 1.00 0.00 H new ATOM 0 HG2 MET A 22 3.682 -2.664 9.071 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.124 -4.104 9.899 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.038 -4.467 10.059 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.092 -2.963 10.155 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.524 -4.426 10.993 1.00 0.00 H new ATOM 377 N TRP A 23 0.402 -5.571 9.334 1.00 0.00 N ATOM 378 CA TRP A 23 -0.240 -6.064 10.540 1.00 0.00 C ATOM 379 C TRP A 23 -0.582 -7.537 10.378 1.00 0.00 C ATOM 380 O TRP A 23 -0.809 -8.247 11.356 1.00 0.00 O ATOM 381 CB TRP A 23 -1.501 -5.257 10.849 1.00 0.00 C ATOM 382 CG TRP A 23 -2.204 -5.707 12.093 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.698 -5.723 13.361 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.540 -6.209 12.187 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.640 -6.204 14.238 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.780 -6.509 13.541 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.560 -6.433 11.257 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -4.996 -7.021 13.986 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.766 -6.941 11.700 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.976 -7.230 13.055 1.00 0.00 C ATOM 0 H TRP A 23 -0.131 -4.866 8.825 1.00 0.00 H new ATOM 0 HA TRP A 23 0.451 -5.949 11.375 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.234 -4.205 10.951 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.187 -5.331 10.005 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.703 -5.404 13.635 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.512 -6.316 15.244 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.408 -6.213 10.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.160 -7.245 15.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.560 -7.118 10.990 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.930 -7.625 13.370 1.00 0.00 H new ATOM 401 N LEU A 24 -0.622 -7.982 9.128 1.00 0.00 N ATOM 402 CA LEU A 24 -0.943 -9.367 8.821 1.00 0.00 C ATOM 403 C LEU A 24 0.293 -10.263 8.653 1.00 0.00 C ATOM 404 O LEU A 24 0.532 -11.128 9.495 1.00 0.00 O ATOM 405 CB LEU A 24 -1.841 -9.481 7.582 1.00 0.00 C ATOM 406 CG LEU A 24 -3.292 -9.008 7.756 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.367 -7.525 8.084 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.099 -9.314 6.504 1.00 0.00 C ATOM 0 H LEU A 24 -0.436 -7.401 8.310 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.487 -9.731 9.693 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.387 -8.907 6.775 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.855 -10.523 7.263 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.718 -9.553 8.599 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.410 -7.230 8.199 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.830 -7.330 9.012 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.915 -6.950 7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.125 -8.974 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.657 -8.799 5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.094 -10.389 6.322 1.00 0.00 H new