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 77:sc= 0.17 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 77:sc= 0.296 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.966 22.941 6.482 1.00 0.00 N ATOM 94 CA LEU A 7 -0.622 22.670 5.091 1.00 0.00 C ATOM 95 C LEU A 7 0.359 21.505 4.995 1.00 0.00 C ATOM 96 O LEU A 7 0.190 20.607 4.171 1.00 0.00 O ATOM 97 CB LEU A 7 0.004 23.913 4.455 1.00 0.00 C ATOM 98 CG LEU A 7 -0.703 24.227 3.133 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.147 24.668 3.400 1.00 0.00 C ATOM 100 CD2 LEU A 7 0.044 25.352 2.414 1.00 0.00 C ATOM 0 HA LEU A 7 -1.536 22.407 4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.079 24.762 5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.067 23.748 4.280 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.712 23.331 2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.641 24.889 2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.683 23.868 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.145 25.561 4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.457 25.578 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.053 26.242 3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.069 25.039 2.214 1.00 0.00 H new ATOM 112 N ILE A 8 1.386 21.531 5.836 1.00 0.00 N ATOM 113 CA ILE A 8 2.391 20.475 5.831 1.00 0.00 C ATOM 114 C ILE A 8 1.754 19.118 6.105 1.00 0.00 C ATOM 115 O ILE A 8 2.022 18.144 5.404 1.00 0.00 O ATOM 116 CB ILE A 8 3.455 20.764 6.892 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.177 22.075 6.550 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.457 19.607 6.940 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.375 21.800 5.635 1.00 0.00 C ATOM 0 H ILE A 8 1.544 22.266 6.525 1.00 0.00 H new ATOM 0 HA ILE A 8 2.855 20.449 4.845 1.00 0.00 H new ATOM 0 HB ILE A 8 2.981 20.864 7.869 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.486 22.761 6.060 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.514 22.562 7.465 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.215 19.813 7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.935 18.684 7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.935 19.499 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.877 22.739 5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.072 21.131 6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.029 21.334 4.712 1.00 0.00 H new ATOM 131 N THR A 9 0.911 19.060 7.130 1.00 0.00 N ATOM 132 CA THR A 9 0.244 17.812 7.485 1.00 0.00 C ATOM 133 C THR A 9 -0.619 17.320 6.328 1.00 0.00 C ATOM 134 O THR A 9 -0.596 16.140 5.982 1.00 0.00 O ATOM 135 CB THR A 9 -0.632 18.021 8.721 1.00 0.00 C ATOM 136 OG1 THR A 9 0.191 18.334 9.834 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.422 16.744 9.010 1.00 0.00 C ATOM 0 H THR A 9 0.675 19.854 7.725 1.00 0.00 H new ATOM 0 HA THR A 9 1.006 17.063 7.702 1.00 0.00 H new ATOM 0 HB THR A 9 -1.327 18.841 8.541 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.369 18.470 10.627 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.046 16.894 9.891 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.054 16.505 8.154 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.730 15.921 9.191 1.00 0.00 H new ATOM 145 N LEU A 10 -1.384 18.230 5.738 1.00 0.00 N ATOM 146 CA LEU A 10 -2.254 17.871 4.626 1.00 0.00 C ATOM 147 C LEU A 10 -1.449 17.250 3.491 1.00 0.00 C ATOM 148 O LEU A 10 -1.855 16.248 2.906 1.00 0.00 O ATOM 149 CB LEU A 10 -2.991 19.113 4.116 1.00 0.00 C ATOM 150 CG LEU A 10 -4.461 19.078 4.552 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.173 17.888 3.898 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.539 18.947 6.076 1.00 0.00 C ATOM 0 H LEU A 10 -1.420 19.213 6.008 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.980 17.139 4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.512 20.013 4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.928 19.160 3.029 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.949 20.001 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.216 17.870 4.213 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.123 17.985 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.687 16.961 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.584 18.922 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.046 18.026 6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.043 19.799 6.540 1.00 0.00 H new ATOM 164 N THR A 11 -0.307 17.852 3.183 1.00 0.00 N ATOM 165 CA THR A 11 0.543 17.347 2.114 1.00 0.00 C ATOM 166 C THR A 11 1.050 15.949 2.447 1.00 0.00 C ATOM 167 O THR A 11 1.026 15.051 1.606 1.00 0.00 O ATOM 168 CB THR A 11 1.731 18.288 1.904 1.00 0.00 C ATOM 169 OG1 THR A 11 1.260 19.543 1.435 1.00 0.00 O ATOM 170 CG2 THR A 11 2.688 17.683 0.877 1.00 0.00 C ATOM 0 H THR A 11 0.049 18.684 3.654 1.00 0.00 H new ATOM 0 HA THR A 11 -0.047 17.297 1.199 1.00 0.00 H new ATOM 0 HB THR A 11 2.257 18.427 2.848 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.870 20.045 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.534 18.354 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.048 16.720 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.165 17.543 -0.069 1.00 0.00 H new ATOM 178 N VAL A 12 1.510 15.770 3.679 1.00 0.00 N ATOM 179 CA VAL A 12 2.023 14.476 4.112 1.00 0.00 C ATOM 180 C VAL A 12 0.930 13.412 4.049 1.00 0.00 C ATOM 181 O VAL A 12 1.203 12.242 3.800 1.00 0.00 O ATOM 182 CB VAL A 12 2.551 14.579 5.545 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.879 13.183 6.074 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.817 15.439 5.558 1.00 0.00 C ATOM 0 H VAL A 12 1.539 16.499 4.392 1.00 0.00 H new ATOM 0 HA VAL A 12 2.833 14.187 3.442 1.00 0.00 H new ATOM 0 HB VAL A 12 1.791 15.036 6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.255 13.260 7.094 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.978 12.569 6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.638 12.723 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.195 15.514 6.577 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.575 14.981 4.923 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.584 16.436 5.183 1.00 0.00 H new ATOM 194 N GLY A 13 -0.307 13.830 4.278 1.00 0.00 N ATOM 195 CA GLY A 13 -1.441 12.911 4.253 1.00 0.00 C ATOM 196 C GLY A 13 -1.781 12.497 2.830 1.00 0.00 C ATOM 197 O GLY A 13 -2.001 11.321 2.545 1.00 0.00 O ATOM 0 H GLY A 13 -0.553 14.798 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.209 12.027 4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.307 13.386 4.714 1.00 0.00 H new ATOM 201 N PHE A 14 -1.818 13.478 1.942 1.00 0.00 N ATOM 202 CA PHE A 14 -2.130 13.224 0.546 1.00 0.00 C ATOM 203 C PHE A 14 -1.020 12.409 -0.086 1.00 0.00 C ATOM 204 O PHE A 14 -1.259 11.594 -0.977 1.00 0.00 O ATOM 205 CB PHE A 14 -2.294 14.548 -0.208 1.00 0.00 C ATOM 206 CG PHE A 14 -2.635 14.265 -1.653 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.905 13.781 -1.989 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.682 14.484 -2.654 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.220 13.515 -3.328 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.997 14.218 -3.991 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.266 13.732 -4.329 1.00 0.00 C ATOM 0 H PHE A 14 -1.636 14.457 2.164 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.065 12.667 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.081 15.146 0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.374 15.130 -0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.641 13.613 -1.217 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.703 14.859 -2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.200 13.142 -3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.261 14.388 -4.763 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.508 13.525 -5.361 1.00 0.00 H new ATOM 221 N GLY A 15 0.197 12.628 0.393 1.00 0.00 N ATOM 222 CA GLY A 15 1.345 11.898 -0.130 1.00 0.00 C ATOM 223 C GLY A 15 1.319 10.455 0.350 1.00 0.00 C ATOM 224 O GLY A 15 1.651 9.533 -0.395 1.00 0.00 O ATOM 0 H GLY A 15 0.414 13.296 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.336 11.926 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.268 12.379 0.194 1.00 0.00 H new ATOM 228 N ILE A 16 0.906 10.262 1.596 1.00 0.00 N ATOM 229 CA ILE A 16 0.835 8.918 2.154 1.00 0.00 C ATOM 230 C ILE A 16 -0.300 8.139 1.510 1.00 0.00 C ATOM 231 O ILE A 16 -0.178 6.942 1.255 1.00 0.00 O ATOM 232 CB ILE A 16 0.623 8.986 3.661 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.911 9.456 4.334 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.249 7.602 4.191 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.585 10.007 5.722 1.00 0.00 C ATOM 0 H ILE A 16 0.619 11.007 2.231 1.00 0.00 H new ATOM 0 HA ILE A 16 1.776 8.407 1.949 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.182 9.687 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.615 8.628 4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.391 10.225 3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.098 7.654 5.269 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.670 7.265 3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.052 6.899 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.503 10.343 6.205 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.896 10.846 5.628 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.124 9.225 6.325 1.00 0.00 H new ATOM 247 N LEU A 17 -1.403 8.827 1.251 1.00 0.00 N ATOM 248 CA LEU A 17 -2.558 8.186 0.633 1.00 0.00 C ATOM 249 C LEU A 17 -2.188 7.651 -0.746 1.00 0.00 C ATOM 250 O LEU A 17 -2.569 6.537 -1.108 1.00 0.00 O ATOM 251 CB LEU A 17 -3.710 9.187 0.510 1.00 0.00 C ATOM 252 CG LEU A 17 -4.949 8.664 1.247 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.382 7.325 0.650 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.632 8.488 2.737 1.00 0.00 C ATOM 0 H LEU A 17 -1.524 9.819 1.456 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.874 7.354 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.411 10.149 0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.946 9.353 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.760 9.384 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.263 6.959 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.621 7.457 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.572 6.603 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.516 8.116 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.816 7.775 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.339 9.448 3.162 1.00 0.00 H new ATOM 266 N ILE A 18 -1.443 8.439 -1.511 1.00 0.00 N ATOM 267 CA ILE A 18 -1.029 8.017 -2.841 1.00 0.00 C ATOM 268 C ILE A 18 -0.109 6.805 -2.746 1.00 0.00 C ATOM 269 O ILE A 18 -0.170 5.899 -3.577 1.00 0.00 O ATOM 270 CB ILE A 18 -0.305 9.164 -3.547 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.296 10.306 -3.814 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.287 8.661 -4.864 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.979 10.112 -5.170 1.00 0.00 C ATOM 0 H ILE A 18 -1.116 9.365 -1.236 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.914 7.743 -3.415 1.00 0.00 H new ATOM 0 HB ILE A 18 0.502 9.534 -2.914 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.045 10.338 -3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.773 11.262 -3.796 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.803 9.479 -5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.994 7.856 -4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.513 8.289 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.679 10.929 -5.345 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.226 10.103 -5.958 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.519 9.165 -5.173 1.00 0.00 H new ATOM 285 N PHE A 19 0.739 6.792 -1.725 1.00 0.00 N ATOM 286 CA PHE A 19 1.662 5.680 -1.530 1.00 0.00 C ATOM 287 C PHE A 19 0.910 4.423 -1.106 1.00 0.00 C ATOM 288 O PHE A 19 1.163 3.333 -1.617 1.00 0.00 O ATOM 289 CB PHE A 19 2.697 6.044 -0.464 1.00 0.00 C ATOM 290 CG PHE A 19 4.086 5.799 -1.004 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.538 6.519 -2.115 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.921 4.852 -0.397 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.825 6.293 -2.620 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.207 4.627 -0.901 1.00 0.00 C ATOM 295 CZ PHE A 19 6.659 5.348 -2.014 1.00 0.00 C ATOM 0 H PHE A 19 0.807 7.531 -1.025 1.00 0.00 H new ATOM 0 HA PHE A 19 2.167 5.482 -2.475 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.586 7.090 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.534 5.448 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.895 7.249 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.572 4.295 0.460 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.173 6.849 -3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.851 3.898 -0.432 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.651 5.174 -2.404 1.00 0.00 H new ATOM 305 N SER A 20 -0.015 4.578 -0.165 1.00 0.00 N ATOM 306 CA SER A 20 -0.789 3.442 0.320 1.00 0.00 C ATOM 307 C SER A 20 -1.634 2.845 -0.798 1.00 0.00 C ATOM 308 O SER A 20 -1.817 1.629 -0.869 1.00 0.00 O ATOM 309 CB SER A 20 -1.686 3.875 1.481 1.00 0.00 C ATOM 310 OG SER A 20 -1.272 3.207 2.666 1.00 0.00 O ATOM 0 H SER A 20 -0.245 5.470 0.273 1.00 0.00 H new ATOM 0 HA SER A 20 -0.094 2.679 0.670 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.627 4.955 1.618 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.727 3.638 1.260 1.00 0.00 H new ATOM 0 HG SER A 20 -1.843 3.483 3.413 1.00 0.00 H new ATOM 316 N LEU A 21 -2.146 3.699 -1.673 1.00 0.00 N ATOM 317 CA LEU A 21 -2.961 3.245 -2.778 1.00 0.00 C ATOM 318 C LEU A 21 -2.134 2.421 -3.756 1.00 0.00 C ATOM 319 O LEU A 21 -2.604 1.414 -4.286 1.00 0.00 O ATOM 320 CB LEU A 21 -3.543 4.458 -3.495 1.00 0.00 C ATOM 321 CG LEU A 21 -4.350 3.988 -4.696 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.675 4.746 -4.745 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.559 4.252 -5.977 1.00 0.00 C ATOM 0 H LEU A 21 -2.008 4.709 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.763 2.616 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.177 5.028 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.743 5.124 -3.817 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.547 2.920 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.255 4.410 -5.605 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.238 4.555 -3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.480 5.815 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.137 3.915 -6.838 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.361 5.320 -6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.614 3.709 -5.940 1.00 0.00 H new ATOM 335 N ILE A 22 -0.904 2.854 -3.990 1.00 0.00 N ATOM 336 CA ILE A 22 -0.022 2.143 -4.912 1.00 0.00 C ATOM 337 C ILE A 22 0.356 0.781 -4.344 1.00 0.00 C ATOM 338 O ILE A 22 0.530 -0.185 -5.085 1.00 0.00 O ATOM 339 CB ILE A 22 1.241 2.964 -5.175 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.878 4.204 -5.996 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.246 2.115 -5.958 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.009 5.229 -5.900 1.00 0.00 C ATOM 0 H ILE A 22 -0.495 3.684 -3.561 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.553 1.997 -5.852 1.00 0.00 H new ATOM 0 HB ILE A 22 1.682 3.269 -4.226 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.711 3.928 -7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.052 4.637 -5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.147 2.699 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.503 1.228 -5.378 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.805 1.812 -6.908 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.750 6.112 -6.485 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.155 5.514 -4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.929 4.793 -6.289 1.00 0.00 H new ATOM 354 N VAL A 23 0.472 0.711 -3.023 1.00 0.00 N ATOM 355 CA VAL A 23 0.825 -0.538 -2.357 1.00 0.00 C ATOM 356 C VAL A 23 -0.307 -1.551 -2.493 1.00 0.00 C ATOM 357 O VAL A 23 -0.074 -2.720 -2.803 1.00 0.00 O ATOM 358 CB VAL A 23 1.102 -0.276 -0.876 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.473 -1.587 -0.184 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.261 0.714 -0.740 1.00 0.00 C ATOM 0 H VAL A 23 0.328 1.501 -2.394 1.00 0.00 H new ATOM 0 HA VAL A 23 1.720 -0.943 -2.828 1.00 0.00 H new ATOM 0 HB VAL A 23 0.209 0.141 -0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.670 -1.398 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.649 -2.294 -0.278 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.365 -2.005 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.458 0.901 0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.153 0.297 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.999 1.651 -1.231 1.00 0.00 H new ATOM 370 N THR A 24 -1.533 -1.094 -2.265 1.00 0.00 N ATOM 371 CA THR A 24 -2.693 -1.968 -2.371 1.00 0.00 C ATOM 372 C THR A 24 -2.889 -2.420 -3.814 1.00 0.00 C ATOM 373 O THR A 24 -3.366 -3.525 -4.070 1.00 0.00 O ATOM 374 CB THR A 24 -3.944 -1.235 -1.884 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.845 -1.014 -0.483 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.185 -2.079 -2.181 1.00 0.00 C ATOM 0 H THR A 24 -1.748 -0.131 -2.008 1.00 0.00 H new ATOM 0 HA THR A 24 -2.525 -2.847 -1.748 1.00 0.00 H new ATOM 0 HB THR A 24 -4.027 -0.279 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.645 -0.543 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.074 -1.554 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.261 -2.249 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.105 -3.037 -1.667 1.00 0.00 H new ATOM 384 N TYR A 25 -2.514 -1.556 -4.752 1.00 0.00 N ATOM 385 CA TYR A 25 -2.651 -1.875 -6.171 1.00 0.00 C ATOM 386 C TYR A 25 -1.715 -3.016 -6.554 1.00 0.00 C ATOM 387 O TYR A 25 -2.119 -3.961 -7.232 1.00 0.00 O ATOM 388 CB TYR A 25 -2.332 -0.643 -7.021 1.00 0.00 C ATOM 389 CG TYR A 25 -2.572 -0.959 -8.478 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.854 -0.820 -9.023 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.513 -1.392 -9.285 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.078 -1.112 -10.374 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.736 -1.684 -10.637 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.018 -1.545 -11.181 1.00 0.00 C ATOM 395 OH TYR A 25 -3.239 -1.833 -12.513 1.00 0.00 O ATOM 0 H TYR A 25 -2.116 -0.637 -4.559 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.680 -2.184 -6.356 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.956 0.196 -6.713 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.295 -0.342 -6.869 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.671 -0.487 -8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.524 -1.501 -8.865 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.067 -1.003 -10.794 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.918 -2.016 -11.260 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.399 -2.119 -12.930 1.00 0.00 H new ATOM 405 N CYS A 26 -0.465 -2.923 -6.112 1.00 0.00 N ATOM 406 CA CYS A 26 0.517 -3.954 -6.415 1.00 0.00 C ATOM 407 C CYS A 26 0.074 -5.297 -5.848 1.00 0.00 C ATOM 408 O CYS A 26 0.237 -6.336 -6.487 1.00 0.00 O ATOM 409 CB CYS A 26 1.872 -3.574 -5.819 1.00 0.00 C ATOM 410 SG CYS A 26 2.556 -2.163 -6.722 1.00 0.00 S ATOM 0 H CYS A 26 -0.112 -2.150 -5.548 1.00 0.00 H new ATOM 0 HA CYS A 26 0.605 -4.038 -7.498 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.760 -3.324 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.556 -4.421 -5.875 1.00 0.00 H new ATOM 0 HG CYS A 26 1.950 -1.075 -6.350 1.00 0.00 H new ATOM 416 N ILE A 27 -0.490 -5.266 -4.644 1.00 0.00 N ATOM 417 CA ILE A 27 -0.953 -6.494 -4.004 1.00 0.00 C ATOM 418 C ILE A 27 -2.113 -7.096 -4.788 1.00 0.00 C ATOM 419 O ILE A 27 -2.141 -8.297 -5.052 1.00 0.00 O ATOM 420 CB ILE A 27 -1.395 -6.206 -2.569 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.169 -5.861 -1.720 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.082 -7.444 -1.987 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.619 -5.177 -0.428 1.00 0.00 C ATOM 0 H ILE A 27 -0.636 -4.417 -4.098 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.129 -7.207 -3.988 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.092 -5.368 -2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.392 -6.766 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.500 -5.205 -2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.397 -7.238 -0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.954 -7.694 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.385 -8.282 -1.990 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.254 -4.931 0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.162 -4.263 -0.670 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.270 -5.848 0.131 1.00 0.00 H new