USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 73:sc= 0.0747 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.865 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.62 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.755 23.080 6.517 1.00 0.00 N ATOM 94 CA LEU A 7 -0.599 22.679 5.124 1.00 0.00 C ATOM 95 C LEU A 7 0.299 21.452 5.018 1.00 0.00 C ATOM 96 O LEU A 7 -0.023 20.493 4.315 1.00 0.00 O ATOM 97 CB LEU A 7 0.008 23.825 4.314 1.00 0.00 C ATOM 98 CG LEU A 7 -0.985 24.278 3.240 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.256 24.821 3.901 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.346 25.378 2.392 1.00 0.00 C ATOM 0 HA LEU A 7 -1.583 22.433 4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.253 24.659 4.972 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.939 23.502 3.849 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.244 23.428 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.958 25.141 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.714 24.039 4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.002 25.670 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.051 25.703 1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.087 26.224 3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.555 24.993 1.916 1.00 0.00 H new ATOM 112 N ILE A 8 1.428 21.488 5.717 1.00 0.00 N ATOM 113 CA ILE A 8 2.366 20.373 5.691 1.00 0.00 C ATOM 114 C ILE A 8 1.673 19.079 6.106 1.00 0.00 C ATOM 115 O ILE A 8 1.927 18.018 5.536 1.00 0.00 O ATOM 116 CB ILE A 8 3.537 20.652 6.632 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.423 21.744 6.027 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.357 19.375 6.818 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.354 22.299 7.107 1.00 0.00 C ATOM 0 H ILE A 8 1.714 22.271 6.304 1.00 0.00 H new ATOM 0 HA ILE A 8 2.739 20.261 4.673 1.00 0.00 H new ATOM 0 HB ILE A 8 3.158 20.983 7.599 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.007 21.338 5.201 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.806 22.543 5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.193 19.574 7.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.725 18.596 7.245 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.738 19.044 5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.986 23.077 6.678 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.760 22.720 7.918 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.980 21.496 7.495 1.00 0.00 H new ATOM 131 N THR A 9 0.794 19.177 7.101 1.00 0.00 N ATOM 132 CA THR A 9 0.068 18.008 7.584 1.00 0.00 C ATOM 133 C THR A 9 -0.875 17.485 6.505 1.00 0.00 C ATOM 134 O THR A 9 -0.976 16.279 6.284 1.00 0.00 O ATOM 135 CB THR A 9 -0.731 18.375 8.841 1.00 0.00 C ATOM 136 OG1 THR A 9 0.147 18.931 9.810 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.409 17.130 9.421 1.00 0.00 C ATOM 0 H THR A 9 0.569 20.047 7.584 1.00 0.00 H new ATOM 0 HA THR A 9 0.786 17.226 7.829 1.00 0.00 H new ATOM 0 HB THR A 9 -1.498 19.103 8.575 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.361 19.168 10.614 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.973 17.405 10.313 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.086 16.706 8.680 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.651 16.392 9.684 1.00 0.00 H new ATOM 145 N LEU A 10 -1.564 18.400 5.829 1.00 0.00 N ATOM 146 CA LEU A 10 -2.494 18.016 4.773 1.00 0.00 C ATOM 147 C LEU A 10 -1.749 17.335 3.629 1.00 0.00 C ATOM 148 O LEU A 10 -2.257 16.396 3.018 1.00 0.00 O ATOM 149 CB LEU A 10 -3.229 19.252 4.246 1.00 0.00 C ATOM 150 CG LEU A 10 -4.249 19.721 5.287 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.443 21.234 5.165 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.587 19.018 5.042 1.00 0.00 C ATOM 0 H LEU A 10 -1.497 19.405 5.992 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.219 17.316 5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.517 20.049 4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.732 19.017 3.308 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.886 19.479 6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.169 21.569 5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.492 21.738 5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.807 21.475 4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.314 19.351 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.949 19.262 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.452 17.940 5.126 1.00 0.00 H new ATOM 164 N THR A 11 -0.545 17.815 3.345 1.00 0.00 N ATOM 165 CA THR A 11 0.258 17.240 2.272 1.00 0.00 C ATOM 166 C THR A 11 0.662 15.809 2.610 1.00 0.00 C ATOM 167 O THR A 11 0.505 14.903 1.796 1.00 0.00 O ATOM 168 CB THR A 11 1.512 18.086 2.046 1.00 0.00 C ATOM 169 OG1 THR A 11 1.135 19.367 1.557 1.00 0.00 O ATOM 170 CG2 THR A 11 2.415 17.394 1.024 1.00 0.00 C ATOM 0 H THR A 11 -0.106 18.593 3.837 1.00 0.00 H new ATOM 0 HA THR A 11 -0.342 17.230 1.362 1.00 0.00 H new ATOM 0 HB THR A 11 2.050 18.200 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.738 19.891 2.284 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.309 17.996 0.862 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.702 16.411 1.398 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.878 17.281 0.082 1.00 0.00 H new ATOM 178 N VAL A 12 1.185 15.613 3.814 1.00 0.00 N ATOM 179 CA VAL A 12 1.611 14.286 4.243 1.00 0.00 C ATOM 180 C VAL A 12 0.436 13.310 4.247 1.00 0.00 C ATOM 181 O VAL A 12 0.617 12.104 4.099 1.00 0.00 O ATOM 182 CB VAL A 12 2.208 14.366 5.649 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.503 12.955 6.163 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.506 15.174 5.606 1.00 0.00 C ATOM 0 H VAL A 12 1.324 16.349 4.506 1.00 0.00 H new ATOM 0 HA VAL A 12 2.362 13.924 3.541 1.00 0.00 H new ATOM 0 HB VAL A 12 1.497 14.853 6.317 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.928 13.014 7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.578 12.379 6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.213 12.466 5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.932 15.232 6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.216 14.687 4.937 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.296 16.180 5.243 1.00 0.00 H new ATOM 194 N GLY A 13 -0.764 13.843 4.418 1.00 0.00 N ATOM 195 CA GLY A 13 -1.968 13.019 4.448 1.00 0.00 C ATOM 196 C GLY A 13 -2.327 12.515 3.058 1.00 0.00 C ATOM 197 O GLY A 13 -2.641 11.339 2.870 1.00 0.00 O ATOM 0 H GLY A 13 -0.933 14.842 4.538 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.815 12.172 5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.798 13.598 4.853 1.00 0.00 H new ATOM 201 N PHE A 14 -2.270 13.417 2.089 1.00 0.00 N ATOM 202 CA PHE A 14 -2.589 13.078 0.711 1.00 0.00 C ATOM 203 C PHE A 14 -1.451 12.290 0.090 1.00 0.00 C ATOM 204 O PHE A 14 -1.664 11.441 -0.777 1.00 0.00 O ATOM 205 CB PHE A 14 -2.832 14.352 -0.104 1.00 0.00 C ATOM 206 CG PHE A 14 -2.964 13.998 -1.567 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.003 13.162 -1.988 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.047 14.501 -2.499 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.126 12.825 -3.342 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.170 14.164 -3.852 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.210 13.327 -4.275 1.00 0.00 C ATOM 0 H PHE A 14 -2.005 14.391 2.233 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.493 12.470 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.737 14.851 0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.008 15.050 0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.711 12.776 -1.269 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.246 15.148 -2.174 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.927 12.178 -3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.462 14.550 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.306 13.069 -5.319 1.00 0.00 H new ATOM 221 N GLY A 15 -0.242 12.579 0.543 1.00 0.00 N ATOM 222 CA GLY A 15 0.935 11.898 0.027 1.00 0.00 C ATOM 223 C GLY A 15 0.989 10.467 0.533 1.00 0.00 C ATOM 224 O GLY A 15 1.374 9.554 -0.197 1.00 0.00 O ATOM 0 H GLY A 15 -0.050 13.276 1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.917 11.904 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.834 12.432 0.333 1.00 0.00 H new ATOM 228 N ILE A 16 0.590 10.275 1.783 1.00 0.00 N ATOM 229 CA ILE A 16 0.593 8.945 2.373 1.00 0.00 C ATOM 230 C ILE A 16 -0.474 8.074 1.735 1.00 0.00 C ATOM 231 O ILE A 16 -0.250 6.896 1.458 1.00 0.00 O ATOM 232 CB ILE A 16 0.342 9.049 3.874 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.587 9.623 4.553 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.018 7.666 4.441 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.549 8.491 4.908 1.00 0.00 C ATOM 0 H ILE A 16 0.263 11.016 2.403 1.00 0.00 H new ATOM 0 HA ILE A 16 1.566 8.488 2.196 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.505 9.709 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.078 10.336 3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.303 10.168 5.453 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.161 7.745 5.513 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.873 7.272 3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.857 6.994 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.434 8.904 5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.057 7.795 5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.843 7.965 4.000 1.00 0.00 H new ATOM 247 N LEU A 17 -1.632 8.664 1.508 1.00 0.00 N ATOM 248 CA LEU A 17 -2.745 7.938 0.900 1.00 0.00 C ATOM 249 C LEU A 17 -2.360 7.423 -0.483 1.00 0.00 C ATOM 250 O LEU A 17 -2.579 6.255 -0.801 1.00 0.00 O ATOM 251 CB LEU A 17 -3.968 8.849 0.778 1.00 0.00 C ATOM 252 CG LEU A 17 -5.143 8.242 1.547 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.826 8.231 3.044 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.401 9.079 1.302 1.00 0.00 C ATOM 0 H LEU A 17 -1.832 9.639 1.732 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.986 7.090 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.736 9.839 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.235 8.977 -0.271 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.310 7.221 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.664 7.798 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.931 7.635 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.657 9.252 3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.238 8.647 1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.231 10.100 1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.630 9.088 0.236 1.00 0.00 H new ATOM 266 N ILE A 18 -1.788 8.299 -1.299 1.00 0.00 N ATOM 267 CA ILE A 18 -1.381 7.915 -2.644 1.00 0.00 C ATOM 268 C ILE A 18 -0.357 6.789 -2.585 1.00 0.00 C ATOM 269 O ILE A 18 -0.392 5.857 -3.387 1.00 0.00 O ATOM 270 CB ILE A 18 -0.788 9.123 -3.370 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.864 10.205 -3.535 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.263 8.693 -4.740 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.652 9.988 -4.832 1.00 0.00 C ATOM 0 H ILE A 18 -1.597 9.271 -1.056 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.256 7.563 -3.190 1.00 0.00 H new ATOM 0 HB ILE A 18 0.037 9.529 -2.785 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.543 10.183 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.398 11.190 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.159 9.556 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.508 7.934 -4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.082 8.282 -5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.410 10.765 -4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.972 10.034 -5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.135 9.011 -4.805 1.00 0.00 H new ATOM 285 N PHE A 19 0.551 6.875 -1.621 1.00 0.00 N ATOM 286 CA PHE A 19 1.576 5.853 -1.460 1.00 0.00 C ATOM 287 C PHE A 19 0.935 4.506 -1.133 1.00 0.00 C ATOM 288 O PHE A 19 1.266 3.478 -1.730 1.00 0.00 O ATOM 289 CB PHE A 19 2.533 6.255 -0.335 1.00 0.00 C ATOM 290 CG PHE A 19 3.812 6.795 -0.930 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.795 7.984 -1.666 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.017 6.105 -0.743 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.979 8.484 -2.220 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.202 6.604 -1.296 1.00 0.00 C ATOM 295 CZ PHE A 19 6.184 7.794 -2.034 1.00 0.00 C ATOM 0 H PHE A 19 0.598 7.636 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 19 2.131 5.761 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.068 7.009 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.749 5.394 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.867 8.517 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.031 5.188 -0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.964 9.401 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.131 6.071 -1.154 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.099 8.180 -2.460 1.00 0.00 H new ATOM 305 N SER A 20 0.010 4.517 -0.181 1.00 0.00 N ATOM 306 CA SER A 20 -0.667 3.289 0.216 1.00 0.00 C ATOM 307 C SER A 20 -1.456 2.708 -0.950 1.00 0.00 C ATOM 308 O SER A 20 -1.463 1.494 -1.160 1.00 0.00 O ATOM 309 CB SER A 20 -1.599 3.559 1.395 1.00 0.00 C ATOM 310 OG SER A 20 -0.966 3.133 2.593 1.00 0.00 O ATOM 0 H SER A 20 -0.286 5.352 0.325 1.00 0.00 H new ATOM 0 HA SER A 20 0.088 2.563 0.518 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.836 4.621 1.452 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.542 3.029 1.259 1.00 0.00 H new ATOM 0 HG SER A 20 -1.558 3.305 3.355 1.00 0.00 H new ATOM 316 N LEU A 21 -2.117 3.572 -1.705 1.00 0.00 N ATOM 317 CA LEU A 21 -2.891 3.128 -2.843 1.00 0.00 C ATOM 318 C LEU A 21 -2.011 2.351 -3.815 1.00 0.00 C ATOM 319 O LEU A 21 -2.422 1.326 -4.358 1.00 0.00 O ATOM 320 CB LEU A 21 -3.478 4.346 -3.546 1.00 0.00 C ATOM 321 CG LEU A 21 -4.224 3.893 -4.795 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.569 4.615 -4.877 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.392 4.226 -6.034 1.00 0.00 C ATOM 0 H LEU A 21 -2.130 4.580 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.691 2.472 -2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.155 4.876 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.684 5.043 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.392 2.817 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.102 4.291 -5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.163 4.379 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.402 5.691 -4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.925 3.902 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.224 5.302 -6.081 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.433 3.711 -5.977 1.00 0.00 H new ATOM 335 N ILE A 22 -0.800 2.849 -4.032 1.00 0.00 N ATOM 336 CA ILE A 22 0.132 2.196 -4.947 1.00 0.00 C ATOM 337 C ILE A 22 0.482 0.800 -4.451 1.00 0.00 C ATOM 338 O ILE A 22 0.599 -0.140 -5.237 1.00 0.00 O ATOM 339 CB ILE A 22 1.410 3.027 -5.084 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.095 4.325 -5.828 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.451 2.230 -5.875 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.283 5.282 -5.715 1.00 0.00 C ATOM 0 H ILE A 22 -0.441 3.696 -3.592 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.350 2.113 -5.921 1.00 0.00 H new ATOM 0 HB ILE A 22 1.801 3.259 -4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.884 4.113 -6.876 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.201 4.788 -5.410 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.362 2.820 -5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.675 1.302 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.058 2.001 -6.865 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.057 6.207 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.473 5.504 -4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.167 4.818 -6.154 1.00 0.00 H new ATOM 354 N VAL A 23 0.646 0.667 -3.142 1.00 0.00 N ATOM 355 CA VAL A 23 0.983 -0.625 -2.555 1.00 0.00 C ATOM 356 C VAL A 23 -0.219 -1.565 -2.609 1.00 0.00 C ATOM 357 O VAL A 23 -0.079 -2.751 -2.906 1.00 0.00 O ATOM 358 CB VAL A 23 1.425 -0.437 -1.103 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.896 -1.773 -0.527 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.574 0.571 -1.051 1.00 0.00 C ATOM 0 H VAL A 23 0.553 1.429 -2.471 1.00 0.00 H new ATOM 0 HA VAL A 23 1.799 -1.065 -3.128 1.00 0.00 H new ATOM 0 HB VAL A 23 0.584 -0.069 -0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.210 -1.633 0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.079 -2.493 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.736 -2.146 -1.113 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.892 0.708 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.411 0.199 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.239 1.526 -1.457 1.00 0.00 H new ATOM 370 N THR A 24 -1.398 -1.026 -2.319 1.00 0.00 N ATOM 371 CA THR A 24 -2.618 -1.828 -2.336 1.00 0.00 C ATOM 372 C THR A 24 -2.895 -2.344 -3.744 1.00 0.00 C ATOM 373 O THR A 24 -3.449 -3.431 -3.918 1.00 0.00 O ATOM 374 CB THR A 24 -3.805 -0.987 -1.855 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.493 -0.419 -0.592 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.048 -1.870 -1.725 1.00 0.00 C ATOM 0 H THR A 24 -1.536 -0.046 -2.071 1.00 0.00 H new ATOM 0 HA THR A 24 -2.483 -2.678 -1.667 1.00 0.00 H new ATOM 0 HB THR A 24 -4.004 -0.195 -2.576 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.850 0.311 -0.711 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.889 -1.267 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.286 -2.308 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.855 -2.666 -1.005 1.00 0.00 H new ATOM 384 N TYR A 25 -2.508 -1.560 -4.742 1.00 0.00 N ATOM 385 CA TYR A 25 -2.722 -1.947 -6.132 1.00 0.00 C ATOM 386 C TYR A 25 -1.773 -3.075 -6.520 1.00 0.00 C ATOM 387 O TYR A 25 -2.166 -4.029 -7.192 1.00 0.00 O ATOM 388 CB TYR A 25 -2.500 -0.744 -7.052 1.00 0.00 C ATOM 389 CG TYR A 25 -2.671 -1.170 -8.491 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.937 -1.123 -9.090 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.566 -1.612 -9.227 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.095 -1.519 -10.423 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.723 -2.006 -10.561 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.989 -1.961 -11.159 1.00 0.00 C ATOM 395 OH TYR A 25 -3.145 -2.349 -12.474 1.00 0.00 O ATOM 0 H TYR A 25 -2.047 -0.658 -4.618 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.749 -2.296 -6.241 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.209 0.048 -6.810 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.501 -0.336 -6.899 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.790 -0.781 -8.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.590 -1.649 -8.765 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.071 -1.484 -10.884 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.869 -2.344 -11.129 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.279 -2.627 -12.838 1.00 0.00 H new ATOM 405 N CYS A 26 -0.524 -2.960 -6.089 1.00 0.00 N ATOM 406 CA CYS A 26 0.470 -3.979 -6.393 1.00 0.00 C ATOM 407 C CYS A 26 0.047 -5.322 -5.807 1.00 0.00 C ATOM 408 O CYS A 26 0.281 -6.370 -6.407 1.00 0.00 O ATOM 409 CB CYS A 26 1.826 -3.574 -5.815 1.00 0.00 C ATOM 410 SG CYS A 26 2.488 -2.175 -6.753 1.00 0.00 S ATOM 0 H CYS A 26 -0.178 -2.178 -5.533 1.00 0.00 H new ATOM 0 HA CYS A 26 0.552 -4.073 -7.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.719 -3.303 -4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.518 -4.415 -5.859 1.00 0.00 H new ATOM 0 HG CYS A 26 1.915 -1.077 -6.358 1.00 0.00 H new ATOM 416 N ILE A 27 -0.576 -5.281 -4.633 1.00 0.00 N ATOM 417 CA ILE A 27 -1.025 -6.507 -3.982 1.00 0.00 C ATOM 418 C ILE A 27 -2.128 -7.171 -4.795 1.00 0.00 C ATOM 419 O ILE A 27 -2.073 -8.369 -5.074 1.00 0.00 O ATOM 420 CB ILE A 27 -1.540 -6.199 -2.575 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.358 -5.874 -1.661 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.286 -7.418 -2.026 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.847 -5.050 -0.467 1.00 0.00 C ATOM 0 H ILE A 27 -0.779 -4.424 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.177 -7.189 -3.914 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.217 -5.345 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.111 -6.795 -1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.400 -5.319 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.653 -7.199 -1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.128 -7.653 -2.677 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.609 -8.271 -1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.005 -4.818 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.295 -4.123 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.590 -5.621 0.090 1.00 0.00 H new