USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 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 :FLIP amide:sc= -0.674 F(o=-1.7,f=-0.67) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 105:sc= 1.16 USER MOD Single : A 22 MET CE :methyl 142:sc= -0.13 (180deg=-0.76) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -1.934 8.978 -4.086 1.00 0.00 N ATOM 133 CA PHE A 9 -2.406 7.653 -4.465 1.00 0.00 C ATOM 134 C PHE A 9 -1.241 6.695 -4.685 1.00 0.00 C ATOM 135 O PHE A 9 -1.395 5.480 -4.577 1.00 0.00 O ATOM 136 CB PHE A 9 -3.283 7.745 -5.722 1.00 0.00 C ATOM 137 CG PHE A 9 -3.830 6.425 -6.199 1.00 0.00 C ATOM 138 CD1 PHE A 9 -2.989 5.438 -6.694 1.00 0.00 C ATOM 139 CD2 PHE A 9 -5.191 6.169 -6.143 1.00 0.00 C ATOM 140 CE1 PHE A 9 -3.495 4.227 -7.124 1.00 0.00 C ATOM 141 CE2 PHE A 9 -5.702 4.959 -6.573 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.853 3.987 -7.064 1.00 0.00 C ATOM 0 HA PHE A 9 -3.008 7.256 -3.647 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.116 8.418 -5.520 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.699 8.194 -6.525 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.925 5.619 -6.744 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.860 6.924 -5.759 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.829 3.468 -7.507 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.765 4.774 -6.525 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.251 3.041 -7.400 1.00 0.00 H new ATOM 152 N LEU A 10 -0.079 7.252 -4.984 1.00 0.00 N ATOM 153 CA LEU A 10 1.116 6.466 -5.217 1.00 0.00 C ATOM 154 C LEU A 10 1.830 6.164 -3.902 1.00 0.00 C ATOM 155 O LEU A 10 2.125 5.009 -3.590 1.00 0.00 O ATOM 156 CB LEU A 10 2.022 7.234 -6.185 1.00 0.00 C ATOM 157 CG LEU A 10 3.382 6.607 -6.482 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.089 7.405 -7.565 1.00 0.00 C ATOM 159 CD2 LEU A 10 4.226 6.572 -5.221 1.00 0.00 C ATOM 0 H LEU A 10 0.060 8.259 -5.071 1.00 0.00 H new ATOM 0 HA LEU A 10 0.850 5.506 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.489 7.357 -7.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.187 8.232 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 10 3.236 5.585 -6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.059 6.954 -7.774 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.485 7.402 -8.472 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.231 8.431 -7.227 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.194 6.123 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.373 7.588 -4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.718 5.980 -4.459 1.00 0.00 H new ATOM 171 N ASN A 11 2.105 7.208 -3.131 1.00 0.00 N ATOM 172 CA ASN A 11 2.783 7.050 -1.850 1.00 0.00 C ATOM 173 C ASN A 11 1.924 6.230 -0.893 1.00 0.00 C ATOM 174 O ASN A 11 2.439 5.505 -0.042 1.00 0.00 O ATOM 175 CB ASN A 11 3.083 8.425 -1.241 1.00 0.00 C ATOM 176 CG ASN A 11 3.880 8.364 0.058 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.329 7.175 0.456 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 4.117 9.395 0.689 1.00 0.00 N flip ATOM 0 H ASN A 11 1.870 8.172 -3.369 1.00 0.00 H new ATOM 0 HA ASN A 11 3.723 6.523 -2.015 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.636 9.021 -1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.142 8.942 -1.055 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.758 10.290 0.357 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.672 9.354 1.544 1.00 0.00 H new ATOM 185 N PHE A 12 0.608 6.353 -1.035 1.00 0.00 N ATOM 186 CA PHE A 12 -0.322 5.632 -0.177 1.00 0.00 C ATOM 187 C PHE A 12 -0.469 4.177 -0.620 1.00 0.00 C ATOM 188 O PHE A 12 -0.464 3.272 0.209 1.00 0.00 O ATOM 189 CB PHE A 12 -1.685 6.333 -0.178 1.00 0.00 C ATOM 190 CG PHE A 12 -2.696 5.725 0.759 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.161 4.431 0.573 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.178 6.455 1.834 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.085 3.881 1.441 1.00 0.00 C ATOM 194 CE2 PHE A 12 -4.102 5.911 2.704 1.00 0.00 C ATOM 195 CZ PHE A 12 -4.557 4.622 2.507 1.00 0.00 C ATOM 0 H PHE A 12 0.163 6.945 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 12 0.078 5.632 0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.542 7.380 0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.089 6.315 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.797 3.847 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.826 7.463 1.993 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.438 2.872 1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.468 6.493 3.537 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.281 4.194 3.185 1.00 0.00 H new ATOM 205 N THR A 13 -0.611 3.956 -1.924 1.00 0.00 N ATOM 206 CA THR A 13 -0.776 2.601 -2.449 1.00 0.00 C ATOM 207 C THR A 13 0.433 1.724 -2.128 1.00 0.00 C ATOM 208 O THR A 13 0.309 0.503 -2.030 1.00 0.00 O ATOM 209 CB THR A 13 -1.007 2.628 -3.961 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.210 1.318 -4.459 1.00 0.00 O ATOM 211 CG2 THR A 13 0.144 3.232 -4.734 1.00 0.00 C ATOM 0 H THR A 13 -0.615 4.690 -2.632 1.00 0.00 H new ATOM 0 HA THR A 13 -1.651 2.171 -1.962 1.00 0.00 H new ATOM 0 HB THR A 13 -1.889 3.252 -4.105 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.358 1.355 -5.427 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.087 3.219 -5.799 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.301 4.260 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.049 2.652 -4.552 1.00 0.00 H new ATOM 219 N ILE A 14 1.599 2.343 -1.961 1.00 0.00 N ATOM 220 CA ILE A 14 2.804 1.613 -1.651 1.00 0.00 C ATOM 221 C ILE A 14 2.880 1.306 -0.171 1.00 0.00 C ATOM 222 O ILE A 14 3.092 0.164 0.237 1.00 0.00 O ATOM 223 CB ILE A 14 4.046 2.396 -2.099 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.075 3.806 -1.502 1.00 0.00 C ATOM 225 CG2 ILE A 14 4.123 2.453 -3.617 1.00 0.00 C ATOM 226 CD1 ILE A 14 5.272 4.622 -1.942 1.00 0.00 C ATOM 0 H ILE A 14 1.725 3.352 -2.038 1.00 0.00 H new ATOM 0 HA ILE A 14 2.776 0.670 -2.197 1.00 0.00 H new ATOM 0 HB ILE A 14 4.921 1.866 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.163 4.331 -1.785 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.075 3.732 -0.415 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.010 3.012 -3.916 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.181 1.441 -4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.234 2.947 -4.008 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.229 5.609 -1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.189 4.118 -1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.262 4.727 -3.027 1.00 0.00 H new ATOM 238 N VAL A 15 2.668 2.332 0.617 1.00 0.00 N ATOM 239 CA VAL A 15 2.666 2.207 2.067 1.00 0.00 C ATOM 240 C VAL A 15 1.458 1.398 2.514 1.00 0.00 C ATOM 241 O VAL A 15 1.465 0.770 3.572 1.00 0.00 O ATOM 242 CB VAL A 15 2.604 3.588 2.740 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.592 3.451 4.257 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.762 4.464 2.286 1.00 0.00 C ATOM 0 H VAL A 15 2.492 3.278 0.279 1.00 0.00 H new ATOM 0 HA VAL A 15 3.589 1.706 2.360 1.00 0.00 H new ATOM 0 HB VAL A 15 1.675 4.071 2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.548 4.441 4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.721 2.872 4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.499 2.942 4.584 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.697 5.436 2.775 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.705 3.987 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.715 4.598 1.205 1.00 0.00 H new ATOM 254 N LEU A 16 0.423 1.420 1.685 1.00 0.00 N ATOM 255 CA LEU A 16 -0.807 0.694 1.966 1.00 0.00 C ATOM 256 C LEU A 16 -0.549 -0.793 1.884 1.00 0.00 C ATOM 257 O LEU A 16 -0.642 -1.507 2.882 1.00 0.00 O ATOM 258 CB LEU A 16 -1.909 1.086 0.981 1.00 0.00 C ATOM 259 CG LEU A 16 -3.233 0.341 1.163 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.811 0.612 2.544 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.222 0.738 0.078 1.00 0.00 C ATOM 0 H LEU A 16 0.412 1.937 0.806 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.140 0.952 2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.095 2.156 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.548 0.913 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.043 -0.729 1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.753 0.074 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.108 0.275 3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.988 1.681 2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.158 0.198 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.410 1.810 0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.808 0.490 -0.900 1.00 0.00 H new ATOM 273 N ILE A 17 -0.194 -1.253 0.691 1.00 0.00 N ATOM 274 CA ILE A 17 0.112 -2.653 0.488 1.00 0.00 C ATOM 275 C ILE A 17 1.187 -3.097 1.466 1.00 0.00 C ATOM 276 O ILE A 17 1.290 -4.276 1.809 1.00 0.00 O ATOM 277 CB ILE A 17 0.586 -2.897 -0.954 1.00 0.00 C ATOM 278 CG1 ILE A 17 -0.493 -2.437 -1.933 1.00 0.00 C ATOM 279 CG2 ILE A 17 0.917 -4.368 -1.169 1.00 0.00 C ATOM 280 CD1 ILE A 17 -0.054 -2.485 -3.373 1.00 0.00 C ATOM 0 H ILE A 17 -0.113 -0.675 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.794 -3.234 0.662 1.00 0.00 H new ATOM 0 HB ILE A 17 1.494 -2.321 -1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.376 -3.063 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.788 -1.417 -1.685 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.250 -4.520 -2.196 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.709 -4.667 -0.482 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.029 -4.972 -0.983 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.868 -2.145 -4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.811 -1.837 -3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.213 -3.508 -3.638 1.00 0.00 H new ATOM 292 N THR A 18 1.973 -2.128 1.921 1.00 0.00 N ATOM 293 CA THR A 18 3.048 -2.394 2.872 1.00 0.00 C ATOM 294 C THR A 18 2.501 -2.563 4.288 1.00 0.00 C ATOM 295 O THR A 18 2.865 -3.500 5.003 1.00 0.00 O ATOM 296 CB THR A 18 4.078 -1.262 2.842 1.00 0.00 C ATOM 297 OG1 THR A 18 4.661 -1.151 1.556 1.00 0.00 O ATOM 298 CG2 THR A 18 5.203 -1.444 3.840 1.00 0.00 C ATOM 0 H THR A 18 1.886 -1.149 1.647 1.00 0.00 H new ATOM 0 HA THR A 18 3.532 -3.325 2.578 1.00 0.00 H new ATOM 0 HB THR A 18 3.523 -0.362 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.296 -0.365 1.098 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.896 -0.606 3.764 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.792 -1.485 4.849 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.732 -2.373 3.626 1.00 0.00 H new ATOM 306 N VAL A 19 1.634 -1.646 4.694 1.00 0.00 N ATOM 307 CA VAL A 19 1.054 -1.693 6.027 1.00 0.00 C ATOM 308 C VAL A 19 0.081 -2.859 6.186 1.00 0.00 C ATOM 309 O VAL A 19 -0.079 -3.386 7.283 1.00 0.00 O ATOM 310 CB VAL A 19 0.325 -0.376 6.372 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.284 -0.442 7.766 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.278 0.805 6.261 1.00 0.00 C ATOM 0 H VAL A 19 1.318 -0.863 4.121 1.00 0.00 H new ATOM 0 HA VAL A 19 1.886 -1.835 6.717 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.484 -0.237 5.655 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.792 0.497 7.986 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.001 -1.262 7.811 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.504 -0.609 8.500 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.748 1.725 6.507 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.109 0.668 6.953 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.661 0.869 5.243 1.00 0.00 H new ATOM 322 N ILE A 20 -0.589 -3.248 5.103 1.00 0.00 N ATOM 323 CA ILE A 20 -1.549 -4.318 5.163 1.00 0.00 C ATOM 324 C ILE A 20 -0.898 -5.700 5.242 1.00 0.00 C ATOM 325 O ILE A 20 -1.267 -6.508 6.093 1.00 0.00 O ATOM 326 CB ILE A 20 -2.503 -4.259 3.963 1.00 0.00 C ATOM 327 CG1 ILE A 20 -1.754 -4.444 2.643 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.269 -2.943 3.964 1.00 0.00 C ATOM 329 CD1 ILE A 20 -2.661 -4.397 1.430 1.00 0.00 C ATOM 0 H ILE A 20 -0.476 -2.830 4.179 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.111 -4.173 6.085 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.213 -5.081 4.057 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.995 -3.667 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.231 -5.400 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.943 -2.913 3.108 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.848 -2.860 4.884 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.566 -2.113 3.901 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.067 -4.535 0.526 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.404 -5.191 1.500 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.165 -3.431 1.390 1.00 0.00 H new ATOM 341 N LEU A 21 0.055 -5.996 4.358 1.00 0.00 N ATOM 342 CA LEU A 21 0.685 -7.314 4.386 1.00 0.00 C ATOM 343 C LEU A 21 1.519 -7.485 5.653 1.00 0.00 C ATOM 344 O LEU A 21 1.695 -8.600 6.135 1.00 0.00 O ATOM 345 CB LEU A 21 1.546 -7.576 3.148 1.00 0.00 C ATOM 346 CG LEU A 21 2.980 -7.087 3.239 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.777 -7.536 2.025 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.048 -5.579 3.383 1.00 0.00 C ATOM 0 H LEU A 21 0.399 -5.363 3.636 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.120 -8.049 4.384 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.557 -8.649 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.072 -7.102 2.289 1.00 0.00 H new ATOM 0 HG LEU A 21 3.420 -7.528 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.802 -7.175 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.778 -8.625 1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.323 -7.130 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.090 -5.266 3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.579 -5.109 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.524 -5.276 4.289 1.00 0.00 H new ATOM 360 N MET A 22 2.041 -6.379 6.180 1.00 0.00 N ATOM 361 CA MET A 22 2.870 -6.425 7.384 1.00 0.00 C ATOM 362 C MET A 22 2.030 -6.361 8.657 1.00 0.00 C ATOM 363 O MET A 22 2.360 -7.003 9.654 1.00 0.00 O ATOM 364 CB MET A 22 3.876 -5.272 7.364 1.00 0.00 C ATOM 365 CG MET A 22 4.840 -5.274 8.539 1.00 0.00 C ATOM 366 SD MET A 22 5.890 -6.739 8.568 1.00 0.00 S ATOM 367 CE MET A 22 6.730 -6.586 6.993 1.00 0.00 C ATOM 0 H MET A 22 1.906 -5.444 5.795 1.00 0.00 H new ATOM 0 HA MET A 22 3.400 -7.378 7.387 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.448 -5.318 6.437 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.331 -4.328 7.355 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.466 -4.383 8.493 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.274 -5.218 9.469 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.767 -6.904 7.101 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.233 -7.214 6.253 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.701 -5.547 6.665 1.00 0.00 H new ATOM 377 N TRP A 23 0.946 -5.593 8.631 1.00 0.00 N ATOM 378 CA TRP A 23 0.085 -5.472 9.802 1.00 0.00 C ATOM 379 C TRP A 23 -0.847 -6.672 9.914 1.00 0.00 C ATOM 380 O TRP A 23 -1.508 -6.862 10.933 1.00 0.00 O ATOM 381 CB TRP A 23 -0.722 -4.174 9.752 1.00 0.00 C ATOM 382 CG TRP A 23 -1.583 -3.963 10.960 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.171 -3.891 12.259 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.003 -3.788 10.978 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.250 -3.689 13.086 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.387 -3.621 12.322 1.00 0.00 C ATOM 387 CE3 TRP A 23 -3.986 -3.758 9.988 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -4.714 -3.427 12.698 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.303 -3.565 10.361 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.656 -3.401 11.707 1.00 0.00 C ATOM 0 H TRP A 23 0.645 -5.050 7.821 1.00 0.00 H new ATOM 0 HA TRP A 23 0.722 -5.447 10.686 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.037 -3.332 9.652 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.352 -4.180 8.862 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.147 -3.980 12.589 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.211 -3.604 14.102 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.722 -3.883 8.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.989 -3.302 13.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.072 -3.540 9.603 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.693 -3.251 11.967 1.00 0.00 H new ATOM 401 N LEU A 24 -0.887 -7.485 8.862 1.00 0.00 N ATOM 402 CA LEU A 24 -1.730 -8.671 8.852 1.00 0.00 C ATOM 403 C LEU A 24 -0.903 -9.952 8.910 1.00 0.00 C ATOM 404 O LEU A 24 -1.344 -10.947 9.485 1.00 0.00 O ATOM 405 CB LEU A 24 -2.653 -8.691 7.626 1.00 0.00 C ATOM 406 CG LEU A 24 -3.826 -7.699 7.652 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.347 -6.259 7.752 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.697 -7.885 6.418 1.00 0.00 C ATOM 0 H LEU A 24 -0.346 -7.343 8.009 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.348 -8.626 9.749 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.052 -8.489 6.740 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.056 -9.698 7.515 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.418 -7.908 8.543 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.207 -5.590 7.768 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.770 -6.130 8.668 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.720 -6.024 6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.525 -7.177 6.447 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.101 -7.710 5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.090 -8.902 6.400 1.00 0.00 H new