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 74:sc= 0.757 USER MOD Single : A 20 SER OG : rot 6:sc= 0.666 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 77:sc= 0.586 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.847 23.171 6.345 1.00 0.00 N ATOM 94 CA LEU A 7 -0.807 22.795 4.936 1.00 0.00 C ATOM 95 C LEU A 7 0.142 21.619 4.722 1.00 0.00 C ATOM 96 O LEU A 7 -0.137 20.721 3.927 1.00 0.00 O ATOM 97 CB LEU A 7 -0.348 23.984 4.089 1.00 0.00 C ATOM 98 CG LEU A 7 -0.987 23.901 2.703 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.333 24.625 2.716 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.063 24.562 1.678 1.00 0.00 C ATOM 0 HA LEU A 7 -1.810 22.499 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.628 24.919 4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.738 23.983 4.001 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.141 22.856 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.788 24.565 1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.991 24.156 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.181 25.671 2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.517 24.504 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.090 25.607 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.897 24.046 1.668 1.00 0.00 H new ATOM 112 N ILE A 8 1.263 21.632 5.436 1.00 0.00 N ATOM 113 CA ILE A 8 2.245 20.561 5.317 1.00 0.00 C ATOM 114 C ILE A 8 1.667 19.244 5.825 1.00 0.00 C ATOM 115 O ILE A 8 1.832 18.200 5.196 1.00 0.00 O ATOM 116 CB ILE A 8 3.499 20.912 6.116 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.178 22.132 5.488 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.466 19.727 6.097 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.255 22.663 6.437 1.00 0.00 C ATOM 0 H ILE A 8 1.513 22.367 6.098 1.00 0.00 H new ATOM 0 HA ILE A 8 2.505 20.448 4.265 1.00 0.00 H new ATOM 0 HB ILE A 8 3.221 21.138 7.146 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.624 21.861 4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.440 22.909 5.287 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.360 19.978 6.667 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.984 18.857 6.543 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.744 19.500 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.738 23.532 5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.797 22.950 7.383 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.998 21.886 6.615 1.00 0.00 H new ATOM 131 N THR A 9 0.991 19.303 6.968 1.00 0.00 N ATOM 132 CA THR A 9 0.384 18.110 7.546 1.00 0.00 C ATOM 133 C THR A 9 -0.624 17.499 6.579 1.00 0.00 C ATOM 134 O THR A 9 -0.687 16.278 6.421 1.00 0.00 O ATOM 135 CB THR A 9 -0.318 18.464 8.860 1.00 0.00 C ATOM 136 OG1 THR A 9 0.638 18.972 9.781 1.00 0.00 O ATOM 137 CG2 THR A 9 -0.977 17.215 9.443 1.00 0.00 C ATOM 0 H THR A 9 0.851 20.157 7.508 1.00 0.00 H new ATOM 0 HA THR A 9 1.173 17.383 7.739 1.00 0.00 H new ATOM 0 HB THR A 9 -1.082 19.219 8.673 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.192 19.201 10.623 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.476 17.470 10.378 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.709 16.826 8.735 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.217 16.457 9.632 1.00 0.00 H new ATOM 145 N LEU A 10 -1.411 18.353 5.933 1.00 0.00 N ATOM 146 CA LEU A 10 -2.410 17.886 4.979 1.00 0.00 C ATOM 147 C LEU A 10 -1.739 17.179 3.805 1.00 0.00 C ATOM 148 O LEU A 10 -2.223 16.152 3.328 1.00 0.00 O ATOM 149 CB LEU A 10 -3.233 19.067 4.462 1.00 0.00 C ATOM 150 CG LEU A 10 -4.688 18.636 4.282 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.449 18.837 5.594 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.337 19.481 3.183 1.00 0.00 C ATOM 0 H LEU A 10 -1.377 19.366 6.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.068 17.181 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.174 19.900 5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.827 19.419 3.514 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.722 17.583 4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.486 18.529 5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.988 18.236 6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.416 19.889 5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.375 19.175 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.302 20.533 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.797 19.338 2.247 1.00 0.00 H new ATOM 164 N THR A 11 -0.624 17.735 3.344 1.00 0.00 N ATOM 165 CA THR A 11 0.106 17.148 2.228 1.00 0.00 C ATOM 166 C THR A 11 0.664 15.781 2.612 1.00 0.00 C ATOM 167 O THR A 11 0.636 14.842 1.818 1.00 0.00 O ATOM 168 CB THR A 11 1.254 18.071 1.809 1.00 0.00 C ATOM 169 OG1 THR A 11 0.740 19.365 1.530 1.00 0.00 O ATOM 170 CG2 THR A 11 1.934 17.509 0.561 1.00 0.00 C ATOM 0 H THR A 11 -0.209 18.586 3.723 1.00 0.00 H new ATOM 0 HA THR A 11 -0.584 17.025 1.393 1.00 0.00 H new ATOM 0 HB THR A 11 1.983 18.136 2.617 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.512 19.815 2.370 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.751 18.167 0.264 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.328 16.516 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.209 17.442 -0.250 1.00 0.00 H new ATOM 178 N VAL A 12 1.172 15.678 3.836 1.00 0.00 N ATOM 179 CA VAL A 12 1.733 14.420 4.316 1.00 0.00 C ATOM 180 C VAL A 12 0.666 13.332 4.341 1.00 0.00 C ATOM 181 O VAL A 12 0.945 12.168 4.052 1.00 0.00 O ATOM 182 CB VAL A 12 2.306 14.607 5.721 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.931 13.295 6.197 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.378 15.699 5.693 1.00 0.00 C ATOM 0 H VAL A 12 1.207 16.444 4.509 1.00 0.00 H new ATOM 0 HA VAL A 12 2.529 14.116 3.636 1.00 0.00 H new ATOM 0 HB VAL A 12 1.507 14.897 6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.339 13.429 7.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.170 12.515 6.217 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.730 13.004 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.787 15.833 6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.177 15.408 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.935 16.635 5.354 1.00 0.00 H new ATOM 194 N GLY A 13 -0.559 13.718 4.687 1.00 0.00 N ATOM 195 CA GLY A 13 -1.660 12.765 4.750 1.00 0.00 C ATOM 196 C GLY A 13 -2.054 12.293 3.355 1.00 0.00 C ATOM 197 O GLY A 13 -2.225 11.097 3.119 1.00 0.00 O ATOM 0 H GLY A 13 -0.812 14.677 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.370 11.909 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.518 13.227 5.237 1.00 0.00 H new ATOM 201 N PHE A 14 -2.195 13.241 2.433 1.00 0.00 N ATOM 202 CA PHE A 14 -2.569 12.910 1.064 1.00 0.00 C ATOM 203 C PHE A 14 -1.435 12.165 0.364 1.00 0.00 C ATOM 204 O PHE A 14 -1.674 11.334 -0.513 1.00 0.00 O ATOM 205 CB PHE A 14 -2.896 14.187 0.288 1.00 0.00 C ATOM 206 CG PHE A 14 -3.373 13.827 -1.098 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.575 13.127 -1.265 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.616 14.193 -2.217 1.00 0.00 C ATOM 209 CE1 PHE A 14 -5.019 12.794 -2.550 1.00 0.00 C ATOM 210 CE2 PHE A 14 -3.059 13.858 -3.503 1.00 0.00 C ATOM 211 CZ PHE A 14 -4.260 13.158 -3.668 1.00 0.00 C ATOM 0 H PHE A 14 -2.057 14.236 2.608 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.449 12.267 1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.664 14.757 0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.013 14.824 0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.159 12.844 -0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.690 14.734 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.947 12.256 -2.679 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.474 14.140 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.601 12.899 -4.659 1.00 0.00 H new ATOM 221 N GLY A 15 -0.203 12.466 0.758 1.00 0.00 N ATOM 222 CA GLY A 15 0.959 11.811 0.171 1.00 0.00 C ATOM 223 C GLY A 15 1.062 10.363 0.638 1.00 0.00 C ATOM 224 O GLY A 15 1.472 9.483 -0.120 1.00 0.00 O ATOM 0 H GLY A 15 0.016 13.155 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.888 11.842 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.864 12.352 0.447 1.00 0.00 H new ATOM 228 N ILE A 16 0.686 10.122 1.890 1.00 0.00 N ATOM 229 CA ILE A 16 0.734 8.775 2.445 1.00 0.00 C ATOM 230 C ILE A 16 -0.387 7.917 1.867 1.00 0.00 C ATOM 231 O ILE A 16 -0.220 6.714 1.666 1.00 0.00 O ATOM 232 CB ILE A 16 0.602 8.832 3.968 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.887 9.410 4.568 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.374 7.422 4.515 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.590 9.978 5.958 1.00 0.00 C ATOM 0 H ILE A 16 0.347 10.836 2.535 1.00 0.00 H new ATOM 0 HA ILE A 16 1.692 8.328 2.180 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.243 9.466 4.236 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.650 8.635 4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.284 10.192 3.921 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.280 7.463 5.600 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.540 7.009 4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.219 6.787 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.504 10.390 6.386 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.841 10.765 5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.213 9.184 6.603 1.00 0.00 H new ATOM 247 N LEU A 17 -1.528 8.544 1.604 1.00 0.00 N ATOM 248 CA LEU A 17 -2.668 7.829 1.039 1.00 0.00 C ATOM 249 C LEU A 17 -2.326 7.285 -0.345 1.00 0.00 C ATOM 250 O LEU A 17 -2.599 6.125 -0.651 1.00 0.00 O ATOM 251 CB LEU A 17 -3.873 8.765 0.937 1.00 0.00 C ATOM 252 CG LEU A 17 -4.976 8.281 1.881 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.094 9.325 1.937 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.542 6.957 1.364 1.00 0.00 C ATOM 0 H LEU A 17 -1.689 9.537 1.771 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.911 6.994 1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.579 9.783 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.242 8.790 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.563 8.136 2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.880 8.981 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.692 10.270 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.508 9.469 0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.328 6.610 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.955 7.103 0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.747 6.213 1.322 1.00 0.00 H new ATOM 266 N ILE A 18 -1.726 8.131 -1.176 1.00 0.00 N ATOM 267 CA ILE A 18 -1.339 7.720 -2.520 1.00 0.00 C ATOM 268 C ILE A 18 -0.304 6.602 -2.462 1.00 0.00 C ATOM 269 O ILE A 18 -0.347 5.660 -3.254 1.00 0.00 O ATOM 270 CB ILE A 18 -0.761 8.913 -3.285 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.858 9.959 -3.500 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.233 8.443 -4.641 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.223 11.284 -3.923 1.00 0.00 C ATOM 0 H ILE A 18 -1.499 9.098 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.226 7.352 -3.036 1.00 0.00 H new ATOM 0 HB ILE A 18 0.055 9.352 -2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.556 9.618 -4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.431 10.094 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.179 9.293 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.547 7.697 -4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.048 8.004 -5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.004 12.029 -4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.542 11.627 -3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.670 11.142 -4.851 1.00 0.00 H new ATOM 285 N PHE A 19 0.626 6.711 -1.518 1.00 0.00 N ATOM 286 CA PHE A 19 1.664 5.699 -1.362 1.00 0.00 C ATOM 287 C PHE A 19 1.052 4.365 -0.948 1.00 0.00 C ATOM 288 O PHE A 19 1.415 3.314 -1.479 1.00 0.00 O ATOM 289 CB PHE A 19 2.676 6.147 -0.305 1.00 0.00 C ATOM 290 CG PHE A 19 4.029 5.556 -0.621 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.282 4.206 -0.351 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.029 6.358 -1.182 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.537 3.657 -0.643 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.284 5.810 -1.476 1.00 0.00 C ATOM 295 CZ PHE A 19 6.538 4.459 -1.206 1.00 0.00 C ATOM 0 H PHE A 19 0.682 7.484 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 19 2.170 5.574 -2.319 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.738 7.235 -0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.350 5.827 0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.510 3.588 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.833 7.400 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.733 2.616 -0.434 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.055 6.429 -1.911 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.506 4.036 -1.432 1.00 0.00 H new ATOM 305 N SER A 20 0.124 4.413 0.001 1.00 0.00 N ATOM 306 CA SER A 20 -0.531 3.200 0.479 1.00 0.00 C ATOM 307 C SER A 20 -1.427 2.611 -0.605 1.00 0.00 C ATOM 308 O SER A 20 -1.565 1.392 -0.717 1.00 0.00 O ATOM 309 CB SER A 20 -1.367 3.512 1.720 1.00 0.00 C ATOM 310 OG SER A 20 -2.193 4.639 1.459 1.00 0.00 O ATOM 0 H SER A 20 -0.190 5.272 0.452 1.00 0.00 H new ATOM 0 HA SER A 20 0.239 2.471 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.980 2.651 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.715 3.713 2.570 1.00 0.00 H new ATOM 0 HG SER A 20 -2.105 4.898 0.518 1.00 0.00 H new ATOM 316 N LEU A 21 -2.034 3.484 -1.404 1.00 0.00 N ATOM 317 CA LEU A 21 -2.904 3.039 -2.485 1.00 0.00 C ATOM 318 C LEU A 21 -2.118 2.219 -3.502 1.00 0.00 C ATOM 319 O LEU A 21 -2.602 1.205 -4.005 1.00 0.00 O ATOM 320 CB LEU A 21 -3.535 4.246 -3.178 1.00 0.00 C ATOM 321 CG LEU A 21 -4.289 3.783 -4.426 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.641 4.494 -4.500 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.467 4.123 -5.671 1.00 0.00 C ATOM 0 H LEU A 21 -1.940 4.496 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.689 2.414 -2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.217 4.754 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.763 4.965 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.448 2.706 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.178 4.164 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.227 4.255 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.483 5.571 -4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.002 3.794 -6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.309 5.200 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.503 3.617 -5.620 1.00 0.00 H new ATOM 335 N ILE A 22 -0.903 2.665 -3.802 1.00 0.00 N ATOM 336 CA ILE A 22 -0.052 1.958 -4.752 1.00 0.00 C ATOM 337 C ILE A 22 0.347 0.593 -4.203 1.00 0.00 C ATOM 338 O ILE A 22 0.422 -0.388 -4.944 1.00 0.00 O ATOM 339 CB ILE A 22 1.204 2.781 -5.041 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.812 4.072 -5.764 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.153 1.970 -5.926 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.962 5.077 -5.674 1.00 0.00 C ATOM 0 H ILE A 22 -0.487 3.507 -3.404 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.613 1.815 -5.676 1.00 0.00 H new ATOM 0 HB ILE A 22 1.702 3.026 -4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.581 3.861 -6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.089 4.493 -5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.048 2.556 -6.132 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.432 1.050 -5.413 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.655 1.725 -6.864 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.683 5.996 -6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.172 5.297 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.851 4.655 -6.142 1.00 0.00 H new ATOM 354 N VAL A 23 0.602 0.536 -2.899 1.00 0.00 N ATOM 355 CA VAL A 23 0.986 -0.717 -2.260 1.00 0.00 C ATOM 356 C VAL A 23 -0.150 -1.731 -2.343 1.00 0.00 C ATOM 357 O VAL A 23 0.055 -2.874 -2.750 1.00 0.00 O ATOM 358 CB VAL A 23 1.343 -0.467 -0.794 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.591 -1.803 -0.092 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.609 0.390 -0.718 1.00 0.00 C ATOM 0 H VAL A 23 0.550 1.336 -2.269 1.00 0.00 H new ATOM 0 HA VAL A 23 1.855 -1.118 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 23 0.520 0.053 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.845 -1.623 0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.691 -2.415 -0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.414 -2.324 -0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.865 0.569 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.431 -0.131 -1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.434 1.343 -1.217 1.00 0.00 H new ATOM 370 N THR A 24 -1.347 -1.304 -1.954 1.00 0.00 N ATOM 371 CA THR A 24 -2.510 -2.184 -1.993 1.00 0.00 C ATOM 372 C THR A 24 -2.815 -2.604 -3.427 1.00 0.00 C ATOM 373 O THR A 24 -3.265 -3.723 -3.673 1.00 0.00 O ATOM 374 CB THR A 24 -3.725 -1.469 -1.399 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.491 -1.205 -0.021 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.964 -2.354 -1.548 1.00 0.00 C ATOM 0 H THR A 24 -1.537 -0.362 -1.611 1.00 0.00 H new ATOM 0 HA THR A 24 -2.289 -3.075 -1.405 1.00 0.00 H new ATOM 0 HB THR A 24 -3.888 -0.529 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.268 -0.745 0.361 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.829 -1.843 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.143 -2.555 -2.604 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.804 -3.295 -1.022 1.00 0.00 H new ATOM 384 N TYR A 25 -2.567 -1.700 -4.368 1.00 0.00 N ATOM 385 CA TYR A 25 -2.822 -1.988 -5.776 1.00 0.00 C ATOM 386 C TYR A 25 -1.912 -3.110 -6.266 1.00 0.00 C ATOM 387 O TYR A 25 -2.368 -4.057 -6.907 1.00 0.00 O ATOM 388 CB TYR A 25 -2.584 -0.733 -6.616 1.00 0.00 C ATOM 389 CG TYR A 25 -2.862 -1.039 -8.069 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.177 -1.012 -8.550 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.808 -1.349 -8.934 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.437 -1.296 -9.897 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.065 -1.634 -10.281 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.381 -1.607 -10.761 1.00 0.00 C ATOM 395 OH TYR A 25 -3.635 -1.887 -12.089 1.00 0.00 O ATOM 0 H TYR A 25 -2.193 -0.769 -4.185 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.860 -2.304 -5.881 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.231 0.075 -6.273 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.556 -0.391 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.991 -0.772 -7.882 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.794 -1.369 -8.563 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.451 -1.275 -10.268 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.250 -1.874 -10.948 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.792 -2.081 -12.549 1.00 0.00 H new ATOM 405 N CYS A 26 -0.624 -2.997 -5.960 1.00 0.00 N ATOM 406 CA CYS A 26 0.340 -4.012 -6.366 1.00 0.00 C ATOM 407 C CYS A 26 -0.040 -5.373 -5.791 1.00 0.00 C ATOM 408 O CYS A 26 0.134 -6.404 -6.441 1.00 0.00 O ATOM 409 CB CYS A 26 1.740 -3.627 -5.887 1.00 0.00 C ATOM 410 SG CYS A 26 2.293 -2.145 -6.768 1.00 0.00 S ATOM 0 H CYS A 26 -0.226 -2.218 -5.436 1.00 0.00 H new ATOM 0 HA CYS A 26 0.334 -4.075 -7.454 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.730 -3.442 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.435 -4.448 -6.063 1.00 0.00 H new ATOM 0 HG CYS A 26 1.698 -1.100 -6.275 1.00 0.00 H new ATOM 416 N ILE A 27 -0.559 -5.367 -4.567 1.00 0.00 N ATOM 417 CA ILE A 27 -0.961 -6.608 -3.914 1.00 0.00 C ATOM 418 C ILE A 27 -2.101 -7.272 -4.682 1.00 0.00 C ATOM 419 O ILE A 27 -1.985 -8.419 -5.114 1.00 0.00 O ATOM 420 CB ILE A 27 -1.411 -6.320 -2.480 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.233 -5.754 -1.684 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.890 -7.617 -1.825 1.00 0.00 C ATOM 423 CD1 ILE A 27 0.596 -6.902 -1.107 1.00 0.00 C ATOM 0 H ILE A 27 -0.710 -4.525 -4.012 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.105 -7.283 -3.899 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.226 -5.597 -2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.388 -5.131 -2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.598 -5.116 -0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.211 -7.412 -0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.726 -8.024 -2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.075 -8.340 -1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.434 -6.497 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.028 -7.507 -0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.974 -7.522 -1.920 1.00 0.00 H new