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 75:sc= 0.179 USER MOD Single : A 20 SER OG : rot 51:sc= 0.805 USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.0862 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 80:sc= 0.0592 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.313 22.970 6.229 1.00 0.00 N ATOM 94 CA LEU A 7 -0.981 22.708 4.835 1.00 0.00 C ATOM 95 C LEU A 7 0.059 21.600 4.729 1.00 0.00 C ATOM 96 O LEU A 7 -0.097 20.662 3.947 1.00 0.00 O ATOM 97 CB LEU A 7 -0.443 23.984 4.176 1.00 0.00 C ATOM 98 CG LEU A 7 -1.507 24.579 3.249 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.800 23.606 2.101 1.00 0.00 C ATOM 100 CD2 LEU A 7 -2.789 24.829 4.048 1.00 0.00 C ATOM 0 HA LEU A 7 -1.887 22.388 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.167 24.710 4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.461 23.758 3.610 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.142 25.519 2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.558 24.035 1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.887 23.428 1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.164 22.663 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.550 25.253 3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.150 23.887 4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.581 25.526 4.860 1.00 0.00 H new ATOM 112 N ILE A 8 1.120 21.715 5.517 1.00 0.00 N ATOM 113 CA ILE A 8 2.180 20.716 5.503 1.00 0.00 C ATOM 114 C ILE A 8 1.635 19.354 5.921 1.00 0.00 C ATOM 115 O ILE A 8 2.035 18.322 5.382 1.00 0.00 O ATOM 116 CB ILE A 8 3.302 21.133 6.452 1.00 0.00 C ATOM 117 CG1 ILE A 8 3.993 22.385 5.903 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.323 19.999 6.568 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.902 22.980 6.980 1.00 0.00 C ATOM 0 H ILE A 8 1.269 22.485 6.170 1.00 0.00 H new ATOM 0 HA ILE A 8 2.573 20.642 4.489 1.00 0.00 H new ATOM 0 HB ILE A 8 2.884 21.347 7.436 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.577 22.132 5.018 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.248 23.119 5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.123 20.298 7.245 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.833 19.106 6.957 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.741 19.784 5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.394 23.871 6.590 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.306 23.248 7.852 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.655 22.246 7.267 1.00 0.00 H new ATOM 131 N THR A 9 0.721 19.360 6.887 1.00 0.00 N ATOM 132 CA THR A 9 0.130 18.119 7.370 1.00 0.00 C ATOM 133 C THR A 9 -0.672 17.442 6.263 1.00 0.00 C ATOM 134 O THR A 9 -0.572 16.232 6.061 1.00 0.00 O ATOM 135 CB THR A 9 -0.787 18.405 8.563 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.043 19.055 9.585 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.361 17.092 9.102 1.00 0.00 C ATOM 0 H THR A 9 0.377 20.203 7.346 1.00 0.00 H new ATOM 0 HA THR A 9 0.935 17.453 7.682 1.00 0.00 H new ATOM 0 HB THR A 9 -1.606 19.049 8.243 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.629 19.240 10.349 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.013 17.301 9.950 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.934 16.596 8.318 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.546 16.443 9.422 1.00 0.00 H new ATOM 145 N LEU A 10 -1.467 18.230 5.548 1.00 0.00 N ATOM 146 CA LEU A 10 -2.281 17.694 4.462 1.00 0.00 C ATOM 147 C LEU A 10 -1.398 17.104 3.371 1.00 0.00 C ATOM 148 O LEU A 10 -1.737 16.084 2.772 1.00 0.00 O ATOM 149 CB LEU A 10 -3.155 18.804 3.875 1.00 0.00 C ATOM 150 CG LEU A 10 -4.621 18.552 4.244 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.451 19.797 3.928 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.158 17.364 3.438 1.00 0.00 C ATOM 0 H LEU A 10 -1.566 19.234 5.698 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.916 16.903 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.835 19.773 4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.042 18.835 2.791 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.690 18.329 5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.493 19.616 4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.073 20.642 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.379 20.022 2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.201 17.187 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.086 17.585 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.570 16.475 3.665 1.00 0.00 H new ATOM 164 N THR A 11 -0.267 17.752 3.117 1.00 0.00 N ATOM 165 CA THR A 11 0.657 17.281 2.093 1.00 0.00 C ATOM 166 C THR A 11 1.218 15.913 2.467 1.00 0.00 C ATOM 167 O THR A 11 1.219 14.989 1.656 1.00 0.00 O ATOM 168 CB THR A 11 1.807 18.277 1.928 1.00 0.00 C ATOM 169 OG1 THR A 11 1.303 19.496 1.402 1.00 0.00 O ATOM 170 CG2 THR A 11 2.854 17.700 0.973 1.00 0.00 C ATOM 0 H THR A 11 0.031 18.599 3.602 1.00 0.00 H new ATOM 0 HA THR A 11 0.113 17.195 1.152 1.00 0.00 H new ATOM 0 HB THR A 11 2.269 18.462 2.898 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.825 19.983 2.105 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.672 18.411 0.857 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.241 16.765 1.379 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.396 17.512 0.002 1.00 0.00 H new ATOM 178 N VAL A 12 1.693 15.789 3.701 1.00 0.00 N ATOM 179 CA VAL A 12 2.254 14.526 4.168 1.00 0.00 C ATOM 180 C VAL A 12 1.174 13.452 4.251 1.00 0.00 C ATOM 181 O VAL A 12 1.450 12.267 4.078 1.00 0.00 O ATOM 182 CB VAL A 12 2.890 14.721 5.548 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.433 13.383 6.055 1.00 0.00 C ATOM 184 CG2 VAL A 12 4.039 15.729 5.446 1.00 0.00 C ATOM 0 H VAL A 12 1.701 16.540 4.391 1.00 0.00 H new ATOM 0 HA VAL A 12 3.013 14.202 3.456 1.00 0.00 H new ATOM 0 HB VAL A 12 2.138 15.096 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.885 13.522 7.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.617 12.664 6.130 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.184 13.008 5.360 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.490 15.867 6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.790 15.355 4.751 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.655 16.683 5.086 1.00 0.00 H new ATOM 194 N GLY A 13 -0.053 13.875 4.510 1.00 0.00 N ATOM 195 CA GLY A 13 -1.169 12.942 4.617 1.00 0.00 C ATOM 196 C GLY A 13 -1.559 12.400 3.249 1.00 0.00 C ATOM 197 O GLY A 13 -1.807 11.206 3.089 1.00 0.00 O ATOM 0 H GLY A 13 -0.303 14.854 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.896 12.117 5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.024 13.443 5.071 1.00 0.00 H new ATOM 201 N PHE A 14 -1.603 13.286 2.264 1.00 0.00 N ATOM 202 CA PHE A 14 -1.963 12.897 0.908 1.00 0.00 C ATOM 203 C PHE A 14 -0.819 12.132 0.259 1.00 0.00 C ATOM 204 O PHE A 14 -1.040 11.253 -0.574 1.00 0.00 O ATOM 205 CB PHE A 14 -2.296 14.136 0.071 1.00 0.00 C ATOM 206 CG PHE A 14 -2.654 13.713 -1.335 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.971 13.357 -1.646 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.665 13.675 -2.326 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.301 12.964 -2.950 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.995 13.283 -3.629 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.313 12.927 -3.941 1.00 0.00 C ATOM 0 H PHE A 14 -1.394 14.278 2.378 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.841 12.253 0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.127 14.680 0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.444 14.815 0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.733 13.385 -0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.648 13.948 -2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.318 12.690 -3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.233 13.255 -4.394 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.567 12.624 -4.946 1.00 0.00 H new ATOM 221 N GLY A 15 0.405 12.469 0.651 1.00 0.00 N ATOM 222 CA GLY A 15 1.582 11.805 0.095 1.00 0.00 C ATOM 223 C GLY A 15 1.689 10.376 0.619 1.00 0.00 C ATOM 224 O GLY A 15 2.060 9.455 -0.116 1.00 0.00 O ATOM 0 H GLY A 15 0.609 13.190 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.521 11.796 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.480 12.363 0.359 1.00 0.00 H new ATOM 228 N ILE A 16 1.354 10.195 1.890 1.00 0.00 N ATOM 229 CA ILE A 16 1.413 8.868 2.498 1.00 0.00 C ATOM 230 C ILE A 16 0.318 7.974 1.934 1.00 0.00 C ATOM 231 O ILE A 16 0.527 6.780 1.713 1.00 0.00 O ATOM 232 CB ILE A 16 1.256 8.980 4.013 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.528 9.585 4.614 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.024 7.591 4.609 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.234 10.093 6.026 1.00 0.00 C ATOM 0 H ILE A 16 1.042 10.938 2.515 1.00 0.00 H new ATOM 0 HA ILE A 16 2.382 8.425 2.267 1.00 0.00 H new ATOM 0 HB ILE A 16 0.404 9.620 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.320 8.837 4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.885 10.403 3.989 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.912 7.673 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.119 7.159 4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.875 6.950 4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.139 10.524 6.454 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.455 10.854 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.898 9.264 6.648 1.00 0.00 H new ATOM 247 N LEU A 17 -0.850 8.559 1.702 1.00 0.00 N ATOM 248 CA LEU A 17 -1.975 7.802 1.162 1.00 0.00 C ATOM 249 C LEU A 17 -1.650 7.282 -0.232 1.00 0.00 C ATOM 250 O LEU A 17 -1.955 6.135 -0.563 1.00 0.00 O ATOM 251 CB LEU A 17 -3.224 8.689 1.104 1.00 0.00 C ATOM 252 CG LEU A 17 -4.277 8.169 2.087 1.00 0.00 C ATOM 253 CD1 LEU A 17 -3.776 8.350 3.522 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.576 8.954 1.902 1.00 0.00 C ATOM 0 H LEU A 17 -1.044 9.545 1.877 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.166 6.952 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.962 9.718 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.630 8.696 0.092 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.457 7.111 1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.527 7.979 4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.849 7.792 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.594 9.408 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.327 8.585 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.392 10.012 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.936 8.826 0.881 1.00 0.00 H new ATOM 266 N ILE A 18 -1.031 8.129 -1.044 1.00 0.00 N ATOM 267 CA ILE A 18 -0.670 7.741 -2.400 1.00 0.00 C ATOM 268 C ILE A 18 0.322 6.585 -2.375 1.00 0.00 C ATOM 269 O ILE A 18 0.235 5.665 -3.187 1.00 0.00 O ATOM 270 CB ILE A 18 -0.056 8.932 -3.140 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.137 9.995 -3.379 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.517 8.464 -4.481 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.868 9.715 -4.697 1.00 0.00 C ATOM 0 H ILE A 18 -0.770 9.082 -0.790 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.572 7.420 -2.921 1.00 0.00 H new ATOM 0 HB ILE A 18 0.746 9.361 -2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.848 9.994 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.684 10.986 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.954 9.313 -5.006 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.286 7.712 -4.305 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.280 8.033 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.633 10.475 -4.857 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.155 9.739 -5.521 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.337 8.732 -4.651 1.00 0.00 H new ATOM 285 N PHE A 19 1.261 6.640 -1.438 1.00 0.00 N ATOM 286 CA PHE A 19 2.262 5.586 -1.315 1.00 0.00 C ATOM 287 C PHE A 19 1.592 4.246 -1.016 1.00 0.00 C ATOM 288 O PHE A 19 1.897 3.226 -1.643 1.00 0.00 O ATOM 289 CB PHE A 19 3.245 5.929 -0.195 1.00 0.00 C ATOM 290 CG PHE A 19 4.644 5.545 -0.616 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.261 6.213 -1.682 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.324 4.523 0.057 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.557 5.858 -2.073 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.620 4.168 -0.334 1.00 0.00 C ATOM 295 CZ PHE A 19 7.236 4.836 -1.399 1.00 0.00 C ATOM 0 H PHE A 19 1.351 7.395 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 19 2.801 5.508 -2.259 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.201 6.995 0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.971 5.401 0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.737 7.001 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.848 4.008 0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.033 6.372 -2.895 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.144 3.380 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.236 4.563 -1.701 1.00 0.00 H new ATOM 305 N SER A 20 0.675 4.253 -0.058 1.00 0.00 N ATOM 306 CA SER A 20 -0.033 3.034 0.313 1.00 0.00 C ATOM 307 C SER A 20 -0.950 2.579 -0.818 1.00 0.00 C ATOM 308 O SER A 20 -1.047 1.385 -1.097 1.00 0.00 O ATOM 309 CB SER A 20 -0.853 3.268 1.583 1.00 0.00 C ATOM 310 OG SER A 20 -1.134 4.656 1.708 1.00 0.00 O ATOM 0 H SER A 20 0.405 5.081 0.473 1.00 0.00 H new ATOM 0 HA SER A 20 0.704 2.253 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.782 2.699 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.303 2.916 2.456 1.00 0.00 H new ATOM 0 HG SER A 20 -1.508 4.991 0.866 1.00 0.00 H new ATOM 316 N LEU A 21 -1.619 3.534 -1.460 1.00 0.00 N ATOM 317 CA LEU A 21 -2.517 3.217 -2.550 1.00 0.00 C ATOM 318 C LEU A 21 -1.806 2.365 -3.595 1.00 0.00 C ATOM 319 O LEU A 21 -2.348 1.370 -4.071 1.00 0.00 O ATOM 320 CB LEU A 21 -3.014 4.513 -3.196 1.00 0.00 C ATOM 321 CG LEU A 21 -4.012 4.181 -4.302 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.220 5.112 -4.200 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.343 4.361 -5.665 1.00 0.00 C ATOM 0 H LEU A 21 -1.552 4.528 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.364 2.654 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.485 5.148 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.174 5.073 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.341 3.148 -4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.931 4.873 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.699 4.982 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.892 6.146 -4.307 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.056 4.124 -6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.011 5.394 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.484 3.694 -5.740 1.00 0.00 H new ATOM 335 N ILE A 22 -0.588 2.764 -3.946 1.00 0.00 N ATOM 336 CA ILE A 22 0.187 2.030 -4.942 1.00 0.00 C ATOM 337 C ILE A 22 0.532 0.637 -4.429 1.00 0.00 C ATOM 338 O ILE A 22 0.465 -0.342 -5.172 1.00 0.00 O ATOM 339 CB ILE A 22 1.473 2.790 -5.270 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.121 4.123 -5.936 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.329 1.955 -6.225 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.365 5.012 -5.986 1.00 0.00 C ATOM 0 H ILE A 22 -0.119 3.584 -3.560 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.415 1.934 -5.845 1.00 0.00 H new ATOM 0 HB ILE A 22 2.029 2.977 -4.351 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.744 3.950 -6.944 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.327 4.621 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.246 2.496 -6.459 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.579 1.005 -5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.773 1.769 -7.144 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.115 5.961 -6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.722 5.195 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.145 4.514 -6.561 1.00 0.00 H new ATOM 354 N VAL A 23 0.897 0.559 -3.156 1.00 0.00 N ATOM 355 CA VAL A 23 1.247 -0.721 -2.548 1.00 0.00 C ATOM 356 C VAL A 23 0.048 -1.659 -2.543 1.00 0.00 C ATOM 357 O VAL A 23 0.158 -2.827 -2.915 1.00 0.00 O ATOM 358 CB VAL A 23 1.736 -0.504 -1.114 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.829 -1.852 -0.397 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.120 0.149 -1.143 1.00 0.00 C ATOM 0 H VAL A 23 0.959 1.360 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 23 2.044 -1.174 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 23 1.036 0.143 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.177 -1.698 0.624 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.846 -2.323 -0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.530 -2.498 -0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.470 0.305 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.818 -0.501 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.059 1.109 -1.656 1.00 0.00 H new ATOM 370 N THR A 24 -1.100 -1.140 -2.123 1.00 0.00 N ATOM 371 CA THR A 24 -2.317 -1.940 -2.075 1.00 0.00 C ATOM 372 C THR A 24 -2.742 -2.355 -3.478 1.00 0.00 C ATOM 373 O THR A 24 -3.281 -3.444 -3.680 1.00 0.00 O ATOM 374 CB THR A 24 -3.443 -1.142 -1.413 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.070 -0.813 -0.083 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.723 -1.977 -1.395 1.00 0.00 C ATOM 0 H THR A 24 -1.213 -0.175 -1.813 1.00 0.00 H new ATOM 0 HA THR A 24 -2.115 -2.837 -1.489 1.00 0.00 H new ATOM 0 HB THR A 24 -3.619 -0.227 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.386 -0.112 -0.099 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.523 -1.406 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.009 -2.226 -2.417 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.551 -2.894 -0.832 1.00 0.00 H new ATOM 384 N TYR A 25 -2.492 -1.479 -4.447 1.00 0.00 N ATOM 385 CA TYR A 25 -2.856 -1.765 -5.832 1.00 0.00 C ATOM 386 C TYR A 25 -1.998 -2.896 -6.388 1.00 0.00 C ATOM 387 O TYR A 25 -2.512 -3.845 -6.982 1.00 0.00 O ATOM 388 CB TYR A 25 -2.673 -0.512 -6.690 1.00 0.00 C ATOM 389 CG TYR A 25 -2.847 -0.869 -8.147 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.762 -1.362 -8.881 1.00 0.00 C ATOM 391 CD2 TYR A 25 -4.094 -0.705 -8.764 1.00 0.00 C ATOM 392 CE1 TYR A 25 -1.923 -1.692 -10.232 1.00 0.00 C ATOM 393 CE2 TYR A 25 -4.255 -1.036 -10.114 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.170 -1.529 -10.849 1.00 0.00 C ATOM 395 OH TYR A 25 -3.329 -1.855 -12.180 1.00 0.00 O ATOM 0 H TYR A 25 -2.044 -0.574 -4.302 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.902 -2.072 -5.858 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.399 0.248 -6.402 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.683 -0.086 -6.525 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.801 -1.488 -8.405 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.931 -0.323 -8.198 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.086 -2.072 -10.798 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.217 -0.911 -10.589 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.255 -1.683 -12.450 1.00 0.00 H new ATOM 405 N CYS A 26 -0.687 -2.790 -6.190 1.00 0.00 N ATOM 406 CA CYS A 26 0.232 -3.812 -6.672 1.00 0.00 C ATOM 407 C CYS A 26 -0.103 -5.163 -6.053 1.00 0.00 C ATOM 408 O CYS A 26 0.073 -6.207 -6.683 1.00 0.00 O ATOM 409 CB CYS A 26 1.672 -3.426 -6.327 1.00 0.00 C ATOM 410 SG CYS A 26 2.207 -2.070 -7.401 1.00 0.00 S ATOM 0 H CYS A 26 -0.241 -2.012 -5.703 1.00 0.00 H new ATOM 0 HA CYS A 26 0.131 -3.887 -7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.738 -3.124 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.330 -4.285 -6.453 1.00 0.00 H new ATOM 0 HG CYS A 26 1.741 -0.945 -6.945 1.00 0.00 H new ATOM 416 N ILE A 27 -0.587 -5.138 -4.816 1.00 0.00 N ATOM 417 CA ILE A 27 -0.943 -6.370 -4.125 1.00 0.00 C ATOM 418 C ILE A 27 -2.148 -7.028 -4.790 1.00 0.00 C ATOM 419 O ILE A 27 -2.133 -8.224 -5.080 1.00 0.00 O ATOM 420 CB ILE A 27 -1.265 -6.073 -2.656 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.026 -5.715 -1.912 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.908 -7.304 -2.010 1.00 0.00 C ATOM 423 CD1 ILE A 27 0.712 -6.992 -1.414 1.00 0.00 C ATOM 0 H ILE A 27 -0.740 -4.286 -4.276 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.095 -7.053 -4.179 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.959 -5.235 -2.600 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.696 -5.166 -2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.199 -5.060 -1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.136 -7.090 -0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.828 -7.553 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.218 -8.146 -2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.629 -6.730 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.043 -7.524 -0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.952 -7.631 -2.264 1.00 0.00 H new