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 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 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 78:sc= 0.708 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.631 23.208 6.295 1.00 0.00 N ATOM 94 CA LEU A 7 -0.462 22.864 4.888 1.00 0.00 C ATOM 95 C LEU A 7 0.374 21.597 4.741 1.00 0.00 C ATOM 96 O LEU A 7 -0.038 20.641 4.085 1.00 0.00 O ATOM 97 CB LEU A 7 0.217 24.016 4.146 1.00 0.00 C ATOM 98 CG LEU A 7 -0.843 25.000 3.649 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.243 26.405 3.579 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.313 24.578 2.255 1.00 0.00 C ATOM 0 HA LEU A 7 -1.447 22.686 4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.919 24.525 4.807 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.793 23.631 3.305 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.689 25.001 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.999 27.106 3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.095 26.706 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.603 26.406 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.069 25.278 1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.465 24.579 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.740 23.576 2.303 1.00 0.00 H new ATOM 112 N ILE A 8 1.553 21.599 5.357 1.00 0.00 N ATOM 113 CA ILE A 8 2.441 20.445 5.287 1.00 0.00 C ATOM 114 C ILE A 8 1.729 19.188 5.775 1.00 0.00 C ATOM 115 O ILE A 8 1.925 18.101 5.232 1.00 0.00 O ATOM 116 CB ILE A 8 3.686 20.692 6.141 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.553 21.766 5.479 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.488 19.394 6.262 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.509 22.360 6.514 1.00 0.00 C ATOM 0 H ILE A 8 1.912 22.380 5.906 1.00 0.00 H new ATOM 0 HA ILE A 8 2.735 20.301 4.247 1.00 0.00 H new ATOM 0 HB ILE A 8 3.385 21.027 7.134 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.118 21.334 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.922 22.550 5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.375 19.570 6.870 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.871 18.628 6.732 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.789 19.059 5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.126 23.125 6.042 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.935 22.807 7.326 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.148 21.573 6.913 1.00 0.00 H new ATOM 131 N THR A 9 0.899 19.345 6.800 1.00 0.00 N ATOM 132 CA THR A 9 0.164 18.215 7.357 1.00 0.00 C ATOM 133 C THR A 9 -0.779 17.624 6.313 1.00 0.00 C ATOM 134 O THR A 9 -0.812 16.410 6.110 1.00 0.00 O ATOM 135 CB THR A 9 -0.641 18.665 8.579 1.00 0.00 C ATOM 136 OG1 THR A 9 0.251 19.092 9.598 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.486 17.499 9.093 1.00 0.00 C ATOM 0 H THR A 9 0.719 20.237 7.260 1.00 0.00 H new ATOM 0 HA THR A 9 0.881 17.451 7.657 1.00 0.00 H new ATOM 0 HB THR A 9 -1.297 19.490 8.300 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.262 19.382 10.381 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.059 17.820 9.963 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.169 17.172 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.833 16.672 9.374 1.00 0.00 H new ATOM 145 N LEU A 10 -1.544 18.489 5.655 1.00 0.00 N ATOM 146 CA LEU A 10 -2.482 18.041 4.633 1.00 0.00 C ATOM 147 C LEU A 10 -1.745 17.311 3.514 1.00 0.00 C ATOM 148 O LEU A 10 -2.204 16.276 3.029 1.00 0.00 O ATOM 149 CB LEU A 10 -3.235 19.241 4.053 1.00 0.00 C ATOM 150 CG LEU A 10 -4.690 19.203 4.520 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.386 17.975 3.929 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.733 19.126 6.047 1.00 0.00 C ATOM 0 H LEU A 10 -1.533 19.497 5.810 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.193 17.355 5.093 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.763 20.170 4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.191 19.220 2.964 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.201 20.106 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.423 17.949 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.356 18.028 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.875 17.072 4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.770 19.099 6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.221 18.223 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.239 20.001 6.469 1.00 0.00 H new ATOM 164 N THR A 11 -0.604 17.858 3.108 1.00 0.00 N ATOM 165 CA THR A 11 0.187 17.250 2.045 1.00 0.00 C ATOM 166 C THR A 11 0.695 15.877 2.473 1.00 0.00 C ATOM 167 O THR A 11 0.653 14.920 1.699 1.00 0.00 O ATOM 168 CB THR A 11 1.375 18.150 1.698 1.00 0.00 C ATOM 169 OG1 THR A 11 0.899 19.346 1.095 1.00 0.00 O ATOM 170 CG2 THR A 11 2.303 17.421 0.725 1.00 0.00 C ATOM 0 H THR A 11 -0.209 18.715 3.496 1.00 0.00 H new ATOM 0 HA THR A 11 -0.448 17.132 1.167 1.00 0.00 H new ATOM 0 HB THR A 11 1.925 18.394 2.607 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.658 19.925 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.149 18.063 0.479 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.667 16.503 1.187 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.756 17.176 -0.185 1.00 0.00 H new ATOM 178 N VAL A 12 1.176 15.788 3.708 1.00 0.00 N ATOM 179 CA VAL A 12 1.693 14.526 4.227 1.00 0.00 C ATOM 180 C VAL A 12 0.585 13.480 4.294 1.00 0.00 C ATOM 181 O VAL A 12 0.826 12.291 4.083 1.00 0.00 O ATOM 182 CB VAL A 12 2.281 14.738 5.624 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.580 13.381 6.263 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.577 15.544 5.512 1.00 0.00 C ATOM 0 H VAL A 12 1.219 16.568 4.364 1.00 0.00 H new ATOM 0 HA VAL A 12 2.473 14.170 3.554 1.00 0.00 H new ATOM 0 HB VAL A 12 1.565 15.281 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.999 13.532 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.658 12.804 6.341 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.296 12.838 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.998 15.696 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.292 15.000 4.895 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.366 16.511 5.055 1.00 0.00 H new ATOM 194 N GLY A 13 -0.631 13.931 4.588 1.00 0.00 N ATOM 195 CA GLY A 13 -1.768 13.022 4.684 1.00 0.00 C ATOM 196 C GLY A 13 -2.162 12.495 3.308 1.00 0.00 C ATOM 197 O GLY A 13 -2.397 11.300 3.135 1.00 0.00 O ATOM 0 H GLY A 13 -0.853 14.911 4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.517 12.188 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.615 13.539 5.136 1.00 0.00 H new ATOM 201 N PHE A 14 -2.231 13.396 2.332 1.00 0.00 N ATOM 202 CA PHE A 14 -2.587 13.007 0.972 1.00 0.00 C ATOM 203 C PHE A 14 -1.479 12.163 0.348 1.00 0.00 C ATOM 204 O PHE A 14 -1.740 11.295 -0.484 1.00 0.00 O ATOM 205 CB PHE A 14 -2.824 14.253 0.118 1.00 0.00 C ATOM 206 CG PHE A 14 -3.168 13.839 -1.293 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.388 13.205 -1.558 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.268 14.092 -2.335 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.706 12.822 -2.865 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.587 13.709 -3.643 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.806 13.073 -3.909 1.00 0.00 C ATOM 0 H PHE A 14 -2.047 14.392 2.456 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.501 12.414 1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.633 14.848 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.933 14.881 0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.083 13.012 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.328 14.582 -2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.646 12.332 -3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.893 13.904 -4.447 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.052 12.776 -4.918 1.00 0.00 H new ATOM 221 N GLY A 15 -0.241 12.426 0.757 1.00 0.00 N ATOM 222 CA GLY A 15 0.899 11.683 0.231 1.00 0.00 C ATOM 223 C GLY A 15 0.926 10.263 0.783 1.00 0.00 C ATOM 224 O GLY A 15 1.310 9.324 0.086 1.00 0.00 O ATOM 0 H GLY A 15 -0.003 13.141 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.847 11.653 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.824 12.196 0.492 1.00 0.00 H new ATOM 228 N ILE A 16 0.515 10.114 2.037 1.00 0.00 N ATOM 229 CA ILE A 16 0.487 8.800 2.670 1.00 0.00 C ATOM 230 C ILE A 16 -0.611 7.934 2.061 1.00 0.00 C ATOM 231 O ILE A 16 -0.441 6.727 1.892 1.00 0.00 O ATOM 232 CB ILE A 16 0.247 8.949 4.173 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.506 9.510 4.837 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.081 7.582 4.776 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.132 10.173 6.164 1.00 0.00 C ATOM 0 H ILE A 16 0.199 10.880 2.632 1.00 0.00 H new ATOM 0 HA ILE A 16 1.450 8.317 2.502 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.587 9.630 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.227 8.710 5.008 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.985 10.235 4.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.252 7.688 5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.978 7.182 4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.753 6.901 4.608 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.029 10.573 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.427 10.984 5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.673 9.436 6.822 1.00 0.00 H new ATOM 247 N LEU A 17 -1.736 8.561 1.732 1.00 0.00 N ATOM 248 CA LEU A 17 -2.856 7.838 1.140 1.00 0.00 C ATOM 249 C LEU A 17 -2.494 7.341 -0.257 1.00 0.00 C ATOM 250 O LEU A 17 -2.762 6.190 -0.604 1.00 0.00 O ATOM 251 CB LEU A 17 -4.081 8.750 1.058 1.00 0.00 C ATOM 252 CG LEU A 17 -5.059 8.394 2.179 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.618 6.989 1.944 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.327 8.431 3.522 1.00 0.00 C ATOM 0 H LEU A 17 -1.896 9.560 1.864 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.085 6.979 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.777 9.793 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.566 8.638 0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.878 9.113 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.315 6.736 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.138 6.960 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.800 6.269 1.935 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.022 8.178 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.509 7.711 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.928 9.431 3.691 1.00 0.00 H new ATOM 266 N ILE A 18 -1.887 8.215 -1.051 1.00 0.00 N ATOM 267 CA ILE A 18 -1.491 7.852 -2.408 1.00 0.00 C ATOM 268 C ILE A 18 -0.498 6.695 -2.386 1.00 0.00 C ATOM 269 O ILE A 18 -0.556 5.798 -3.226 1.00 0.00 O ATOM 270 CB ILE A 18 -0.858 9.057 -3.106 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.937 10.101 -3.399 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.215 8.607 -4.419 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.592 9.794 -4.748 1.00 0.00 C ATOM 0 H ILE A 18 -1.659 9.172 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.381 7.541 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.096 9.492 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.688 10.095 -2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.498 11.099 -3.415 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.236 9.466 -4.916 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.554 7.863 -4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.976 8.171 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.361 10.538 -4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.837 9.822 -5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.045 8.803 -4.715 1.00 0.00 H new ATOM 285 N PHE A 19 0.412 6.721 -1.417 1.00 0.00 N ATOM 286 CA PHE A 19 1.412 5.668 -1.293 1.00 0.00 C ATOM 287 C PHE A 19 0.753 4.345 -0.915 1.00 0.00 C ATOM 288 O PHE A 19 1.070 3.298 -1.481 1.00 0.00 O ATOM 289 CB PHE A 19 2.444 6.049 -0.230 1.00 0.00 C ATOM 290 CG PHE A 19 3.743 5.330 -0.508 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.952 4.041 -0.004 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.738 5.954 -1.270 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.157 3.375 -0.262 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.943 5.289 -1.528 1.00 0.00 C ATOM 295 CZ PHE A 19 6.151 3.999 -1.025 1.00 0.00 C ATOM 0 H PHE A 19 0.477 7.455 -0.711 1.00 0.00 H new ATOM 0 HA PHE A 19 1.910 5.551 -2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.605 7.127 -0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.075 5.785 0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.184 3.560 0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.576 6.948 -1.659 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.319 2.381 0.127 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.711 5.771 -2.115 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.079 3.485 -1.226 1.00 0.00 H new ATOM 305 N SER A 20 -0.165 4.401 0.044 1.00 0.00 N ATOM 306 CA SER A 20 -0.862 3.200 0.490 1.00 0.00 C ATOM 307 C SER A 20 -1.704 2.617 -0.640 1.00 0.00 C ATOM 308 O SER A 20 -1.739 1.403 -0.838 1.00 0.00 O ATOM 309 CB SER A 20 -1.764 3.531 1.681 1.00 0.00 C ATOM 310 OG SER A 20 -1.947 2.365 2.471 1.00 0.00 O ATOM 0 H SER A 20 -0.442 5.257 0.524 1.00 0.00 H new ATOM 0 HA SER A 20 -0.118 2.463 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.317 4.324 2.281 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.727 3.901 1.330 1.00 0.00 H new ATOM 0 HG SER A 20 -2.523 2.575 3.236 1.00 0.00 H new ATOM 316 N LEU A 21 -2.380 3.492 -1.379 1.00 0.00 N ATOM 317 CA LEU A 21 -3.216 3.053 -2.489 1.00 0.00 C ATOM 318 C LEU A 21 -2.397 2.239 -3.488 1.00 0.00 C ATOM 319 O LEU A 21 -2.855 1.212 -3.990 1.00 0.00 O ATOM 320 CB LEU A 21 -3.826 4.264 -3.196 1.00 0.00 C ATOM 321 CG LEU A 21 -4.732 3.792 -4.334 1.00 0.00 C ATOM 322 CD1 LEU A 21 -6.068 4.532 -4.265 1.00 0.00 C ATOM 323 CD2 LEU A 21 -4.056 4.083 -5.676 1.00 0.00 C ATOM 0 H LEU A 21 -2.365 4.501 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.013 2.425 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.398 4.862 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.036 4.904 -3.588 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.907 2.720 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.713 4.195 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.549 4.325 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.895 5.604 -4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.700 3.747 -6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.881 5.155 -5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.104 3.555 -5.726 1.00 0.00 H new ATOM 335 N ILE A 22 -1.185 2.705 -3.770 1.00 0.00 N ATOM 336 CA ILE A 22 -0.312 2.014 -4.712 1.00 0.00 C ATOM 337 C ILE A 22 0.076 0.641 -4.176 1.00 0.00 C ATOM 338 O ILE A 22 0.157 -0.329 -4.929 1.00 0.00 O ATOM 339 CB ILE A 22 0.950 2.843 -4.959 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.580 4.120 -5.719 1.00 0.00 C ATOM 341 CG2 ILE A 22 1.943 2.027 -5.786 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.712 5.141 -5.583 1.00 0.00 C ATOM 0 H ILE A 22 -0.787 3.552 -3.363 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.852 1.885 -5.650 1.00 0.00 H new ATOM 0 HB ILE A 22 1.404 3.107 -4.004 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.406 3.892 -6.771 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.348 4.535 -5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.842 2.618 -5.962 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.206 1.118 -5.245 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.490 1.763 -6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.449 6.050 -6.124 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.865 5.377 -4.530 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.630 4.724 -5.998 1.00 0.00 H new ATOM 354 N VAL A 23 0.313 0.566 -2.871 1.00 0.00 N ATOM 355 CA VAL A 23 0.689 -0.695 -2.244 1.00 0.00 C ATOM 356 C VAL A 23 -0.445 -1.710 -2.358 1.00 0.00 C ATOM 357 O VAL A 23 -0.228 -2.857 -2.749 1.00 0.00 O ATOM 358 CB VAL A 23 1.024 -0.467 -0.769 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.283 -1.813 -0.089 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.275 0.408 -0.662 1.00 0.00 C ATOM 0 H VAL A 23 0.252 1.358 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 23 1.566 -1.087 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 23 0.187 0.031 -0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.522 -1.650 0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.393 -2.437 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.120 -2.313 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.516 0.572 0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.111 -0.091 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.091 1.367 -1.146 1.00 0.00 H new ATOM 370 N THR A 24 -1.654 -1.279 -2.017 1.00 0.00 N ATOM 371 CA THR A 24 -2.817 -2.156 -2.091 1.00 0.00 C ATOM 372 C THR A 24 -3.073 -2.586 -3.533 1.00 0.00 C ATOM 373 O THR A 24 -3.554 -3.690 -3.785 1.00 0.00 O ATOM 374 CB THR A 24 -4.051 -1.437 -1.544 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.849 -1.131 -0.172 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.279 -2.336 -1.694 1.00 0.00 C ATOM 0 H THR A 24 -1.854 -0.334 -1.689 1.00 0.00 H new ATOM 0 HA THR A 24 -2.618 -3.043 -1.489 1.00 0.00 H new ATOM 0 HB THR A 24 -4.211 -0.515 -2.103 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.638 -0.669 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.157 -1.821 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.433 -2.568 -2.748 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.123 -3.260 -1.138 1.00 0.00 H new ATOM 384 N TYR A 25 -2.746 -1.706 -4.473 1.00 0.00 N ATOM 385 CA TYR A 25 -2.944 -2.005 -5.886 1.00 0.00 C ATOM 386 C TYR A 25 -1.950 -3.064 -6.354 1.00 0.00 C ATOM 387 O TYR A 25 -2.333 -4.061 -6.967 1.00 0.00 O ATOM 388 CB TYR A 25 -2.766 -0.735 -6.720 1.00 0.00 C ATOM 389 CG TYR A 25 -2.972 -1.058 -8.180 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.889 -1.471 -8.964 1.00 0.00 C ATOM 391 CD2 TYR A 25 -4.245 -0.943 -8.750 1.00 0.00 C ATOM 392 CE1 TYR A 25 -2.079 -1.771 -10.320 1.00 0.00 C ATOM 393 CE2 TYR A 25 -4.436 -1.241 -10.105 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.353 -1.655 -10.890 1.00 0.00 C ATOM 395 OH TYR A 25 -3.540 -1.949 -12.224 1.00 0.00 O ATOM 0 H TYR A 25 -2.346 -0.787 -4.284 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.956 -2.387 -6.018 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.479 0.025 -6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.769 -0.322 -6.565 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.907 -1.559 -8.524 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.081 -0.624 -8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.244 -2.091 -10.925 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.419 -1.151 -10.544 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.482 -1.818 -12.459 1.00 0.00 H new ATOM 405 N CYS A 26 -0.674 -2.843 -6.058 1.00 0.00 N ATOM 406 CA CYS A 26 0.366 -3.785 -6.454 1.00 0.00 C ATOM 407 C CYS A 26 0.067 -5.175 -5.903 1.00 0.00 C ATOM 408 O CYS A 26 0.370 -6.184 -6.541 1.00 0.00 O ATOM 409 CB CYS A 26 1.726 -3.310 -5.938 1.00 0.00 C ATOM 410 SG CYS A 26 2.177 -1.764 -6.762 1.00 0.00 S ATOM 0 H CYS A 26 -0.337 -2.026 -5.549 1.00 0.00 H new ATOM 0 HA CYS A 26 0.389 -3.835 -7.543 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.686 -3.161 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.484 -4.070 -6.127 1.00 0.00 H new ATOM 0 HG CYS A 26 1.522 -0.778 -6.224 1.00 0.00 H new ATOM 416 N ILE A 27 -0.526 -5.220 -4.715 1.00 0.00 N ATOM 417 CA ILE A 27 -0.857 -6.494 -4.086 1.00 0.00 C ATOM 418 C ILE A 27 -1.961 -7.205 -4.862 1.00 0.00 C ATOM 419 O ILE A 27 -1.869 -8.403 -5.134 1.00 0.00 O ATOM 420 CB ILE A 27 -1.313 -6.261 -2.645 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.103 -5.891 -1.782 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.955 -7.539 -2.099 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.583 -5.228 -0.489 1.00 0.00 C ATOM 0 H ILE A 27 -0.786 -4.397 -4.172 1.00 0.00 H new ATOM 0 HA ILE A 27 0.034 -7.121 -4.089 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.041 -5.450 -2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.479 -6.783 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.554 -5.214 -2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.280 -7.373 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.815 -7.805 -2.713 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.228 -8.350 -2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.278 -4.964 0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.147 -4.327 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.222 -5.920 0.059 1.00 0.00 H new