USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 151:sc= -1.45 (180deg=-3.35!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -12.818 15.330 -5.514 1.00 0.00 N ATOM 55 CA LEU A 4 -11.739 14.457 -5.958 1.00 0.00 C ATOM 56 C LEU A 4 -10.957 13.870 -4.784 1.00 0.00 C ATOM 57 O LEU A 4 -10.198 12.917 -4.958 1.00 0.00 O ATOM 58 CB LEU A 4 -10.793 15.205 -6.902 1.00 0.00 C ATOM 59 CG LEU A 4 -11.463 16.232 -7.817 1.00 0.00 C ATOM 60 CD1 LEU A 4 -10.448 16.832 -8.778 1.00 0.00 C ATOM 61 CD2 LEU A 4 -12.614 15.595 -8.582 1.00 0.00 C ATOM 0 HA LEU A 4 -12.198 13.628 -6.497 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.036 15.714 -6.304 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.272 14.475 -7.522 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.865 17.034 -7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.942 17.560 -9.421 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.658 17.325 -8.212 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.016 16.041 -9.391 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.079 16.340 -9.228 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.236 14.773 -9.190 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.353 15.215 -7.877 1.00 0.00 H new ATOM 73 N MET A 5 -11.134 14.436 -3.593 1.00 0.00 N ATOM 74 CA MET A 5 -10.426 13.949 -2.414 1.00 0.00 C ATOM 75 C MET A 5 -10.722 12.474 -2.173 1.00 0.00 C ATOM 76 O MET A 5 -9.815 11.680 -1.925 1.00 0.00 O ATOM 77 CB MET A 5 -10.810 14.766 -1.180 1.00 0.00 C ATOM 78 CG MET A 5 -10.616 16.264 -1.357 1.00 0.00 C ATOM 79 SD MET A 5 -8.985 16.820 -0.827 1.00 0.00 S ATOM 80 CE MET A 5 -7.945 16.046 -2.063 1.00 0.00 C ATOM 0 H MET A 5 -11.756 15.226 -3.420 1.00 0.00 H new ATOM 0 HA MET A 5 -9.357 14.064 -2.594 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.854 14.570 -0.935 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.215 14.429 -0.332 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.761 16.524 -2.406 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.379 16.795 -0.788 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.050 16.649 -2.215 1.00 0.00 H new ATOM 0 HE2 MET A 5 -7.659 15.050 -1.726 1.00 0.00 H new ATOM 0 HE3 MET A 5 -8.493 15.967 -3.002 1.00 0.00 H new ATOM 90 N SER A 6 -11.997 12.113 -2.255 1.00 0.00 N ATOM 91 CA SER A 6 -12.411 10.731 -2.053 1.00 0.00 C ATOM 92 C SER A 6 -11.953 9.853 -3.214 1.00 0.00 C ATOM 93 O SER A 6 -11.873 8.631 -3.087 1.00 0.00 O ATOM 94 CB SER A 6 -13.931 10.653 -1.899 1.00 0.00 C ATOM 95 OG SER A 6 -14.572 10.597 -3.162 1.00 0.00 O ATOM 0 H SER A 6 -12.761 12.757 -2.460 1.00 0.00 H new ATOM 0 HA SER A 6 -11.943 10.363 -1.140 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.195 9.772 -1.315 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.288 11.521 -1.345 1.00 0.00 H new ATOM 0 HG SER A 6 -15.542 10.546 -3.034 1.00 0.00 H new ATOM 101 N LEU A 7 -11.645 10.484 -4.345 1.00 0.00 N ATOM 102 CA LEU A 7 -11.186 9.761 -5.524 1.00 0.00 C ATOM 103 C LEU A 7 -9.671 9.582 -5.495 1.00 0.00 C ATOM 104 O LEU A 7 -9.120 8.774 -6.240 1.00 0.00 O ATOM 105 CB LEU A 7 -11.600 10.501 -6.797 1.00 0.00 C ATOM 106 CG LEU A 7 -11.391 9.722 -8.097 1.00 0.00 C ATOM 107 CD1 LEU A 7 -12.444 8.635 -8.242 1.00 0.00 C ATOM 108 CD2 LEU A 7 -11.425 10.663 -9.292 1.00 0.00 C ATOM 0 H LEU A 7 -11.706 11.495 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.651 8.775 -5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.654 10.768 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.038 11.433 -6.856 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.411 9.247 -8.061 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.280 8.091 -9.172 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.373 7.945 -7.401 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.435 9.088 -8.257 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.275 10.093 -10.209 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.391 11.166 -9.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.633 11.406 -9.193 1.00 0.00 H new ATOM 120 N VAL A 8 -9.002 10.339 -4.629 1.00 0.00 N ATOM 121 CA VAL A 8 -7.553 10.258 -4.503 1.00 0.00 C ATOM 122 C VAL A 8 -7.158 9.350 -3.343 1.00 0.00 C ATOM 123 O VAL A 8 -6.540 8.305 -3.542 1.00 0.00 O ATOM 124 CB VAL A 8 -6.929 11.651 -4.283 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.411 11.581 -4.372 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.486 12.657 -5.283 1.00 0.00 C ATOM 0 H VAL A 8 -9.442 11.015 -4.005 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.174 9.842 -5.437 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.194 11.989 -3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.991 12.574 -4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.033 10.901 -3.608 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.121 11.217 -5.358 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.032 13.632 -5.109 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.259 12.326 -6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.566 12.733 -5.160 1.00 0.00 H new ATOM 136 N ILE A 9 -7.522 9.761 -2.131 1.00 0.00 N ATOM 137 CA ILE A 9 -7.211 8.998 -0.929 1.00 0.00 C ATOM 138 C ILE A 9 -7.702 7.553 -1.028 1.00 0.00 C ATOM 139 O ILE A 9 -7.192 6.668 -0.343 1.00 0.00 O ATOM 140 CB ILE A 9 -7.826 9.662 0.322 1.00 0.00 C ATOM 141 CG1 ILE A 9 -7.165 9.116 1.587 1.00 0.00 C ATOM 142 CG2 ILE A 9 -9.334 9.450 0.366 1.00 0.00 C ATOM 143 CD1 ILE A 9 -5.676 9.373 1.638 1.00 0.00 C ATOM 0 H ILE A 9 -8.036 10.625 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.125 8.988 -0.837 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.642 10.735 0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.636 9.569 2.460 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.344 8.043 1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.743 9.927 1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.789 9.889 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.551 8.382 0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.267 8.961 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.195 8.897 0.783 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.491 10.447 1.607 1.00 0.00 H new ATOM 155 N ALA A 10 -8.702 7.324 -1.874 1.00 0.00 N ATOM 156 CA ALA A 10 -9.267 5.990 -2.048 1.00 0.00 C ATOM 157 C ALA A 10 -8.305 5.053 -2.779 1.00 0.00 C ATOM 158 O ALA A 10 -7.867 4.047 -2.220 1.00 0.00 O ATOM 159 CB ALA A 10 -10.591 6.073 -2.793 1.00 0.00 C ATOM 0 H ALA A 10 -9.138 8.045 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.438 5.574 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.002 5.071 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.291 6.685 -2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.430 6.522 -3.773 1.00 0.00 H new ATOM 165 N PRO A 11 -7.969 5.362 -4.044 1.00 0.00 N ATOM 166 CA PRO A 11 -7.064 4.530 -4.849 1.00 0.00 C ATOM 167 C PRO A 11 -5.685 4.366 -4.216 1.00 0.00 C ATOM 168 O PRO A 11 -5.075 3.301 -4.312 1.00 0.00 O ATOM 169 CB PRO A 11 -6.957 5.287 -6.179 1.00 0.00 C ATOM 170 CG PRO A 11 -7.413 6.672 -5.877 1.00 0.00 C ATOM 171 CD PRO A 11 -8.446 6.532 -4.798 1.00 0.00 C ATOM 0 HA PRO A 11 -7.445 3.514 -4.951 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.933 5.282 -6.554 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.579 4.826 -6.946 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.582 7.294 -5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.834 7.148 -6.763 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.501 7.422 -4.172 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.442 6.370 -5.210 1.00 0.00 H new ATOM 179 N ILE A 12 -5.192 5.421 -3.574 1.00 0.00 N ATOM 180 CA ILE A 12 -3.883 5.375 -2.936 1.00 0.00 C ATOM 181 C ILE A 12 -3.898 4.465 -1.714 1.00 0.00 C ATOM 182 O ILE A 12 -2.870 3.910 -1.327 1.00 0.00 O ATOM 183 CB ILE A 12 -3.404 6.787 -2.532 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.989 6.733 -1.934 1.00 0.00 C ATOM 185 CG2 ILE A 12 -4.388 7.434 -1.566 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.940 6.312 -0.475 1.00 0.00 C ATOM 0 H ILE A 12 -5.677 6.313 -3.483 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.184 4.968 -3.667 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.362 7.405 -3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.386 6.039 -2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.529 7.716 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.031 8.428 -1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.365 7.517 -2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.473 6.821 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.905 6.301 -0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.512 7.018 0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.368 5.315 -0.369 1.00 0.00 H new ATOM 198 N PHE A 13 -5.070 4.310 -1.116 1.00 0.00 N ATOM 199 CA PHE A 13 -5.222 3.460 0.059 1.00 0.00 C ATOM 200 C PHE A 13 -4.957 2.000 -0.291 1.00 0.00 C ATOM 201 O PHE A 13 -3.985 1.407 0.174 1.00 0.00 O ATOM 202 CB PHE A 13 -6.627 3.607 0.646 1.00 0.00 C ATOM 203 CG PHE A 13 -6.699 3.305 2.116 1.00 0.00 C ATOM 204 CD1 PHE A 13 -6.094 4.144 3.039 1.00 0.00 C ATOM 205 CD2 PHE A 13 -7.370 2.183 2.574 1.00 0.00 C ATOM 206 CE1 PHE A 13 -6.159 3.869 4.391 1.00 0.00 C ATOM 207 CE2 PHE A 13 -7.438 1.903 3.925 1.00 0.00 C ATOM 208 CZ PHE A 13 -6.831 2.747 4.835 1.00 0.00 C ATOM 0 H PHE A 13 -5.931 4.761 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.491 3.778 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.979 4.624 0.475 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.306 2.941 0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.566 5.022 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.845 1.520 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.685 4.531 5.100 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.965 1.025 4.269 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.882 2.530 5.892 1.00 0.00 H new ATOM 218 N VAL A 14 -5.828 1.428 -1.118 1.00 0.00 N ATOM 219 CA VAL A 14 -5.692 0.037 -1.536 1.00 0.00 C ATOM 220 C VAL A 14 -4.287 -0.254 -2.056 1.00 0.00 C ATOM 221 O VAL A 14 -3.815 -1.388 -1.993 1.00 0.00 O ATOM 222 CB VAL A 14 -6.714 -0.323 -2.630 1.00 0.00 C ATOM 223 CG1 VAL A 14 -6.696 -1.818 -2.908 1.00 0.00 C ATOM 224 CG2 VAL A 14 -8.108 0.136 -2.230 1.00 0.00 C ATOM 0 H VAL A 14 -6.637 1.908 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.881 -0.574 -0.653 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.435 0.196 -3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.425 -2.053 -3.684 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.702 -2.114 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -6.948 -2.361 -1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -8.817 -0.127 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.399 -0.352 -1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -8.108 1.217 -2.088 1.00 0.00 H new ATOM 234 N GLY A 15 -3.623 0.778 -2.568 1.00 0.00 N ATOM 235 CA GLY A 15 -2.280 0.610 -3.091 1.00 0.00 C ATOM 236 C GLY A 15 -1.236 0.520 -1.995 1.00 0.00 C ATOM 237 O GLY A 15 -0.227 -0.169 -2.146 1.00 0.00 O ATOM 0 H GLY A 15 -3.991 1.727 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.241 -0.293 -3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.042 1.447 -3.747 1.00 0.00 H new ATOM 241 N LEU A 16 -1.477 1.218 -0.889 1.00 0.00 N ATOM 242 CA LEU A 16 -0.547 1.212 0.234 1.00 0.00 C ATOM 243 C LEU A 16 -0.802 0.016 1.147 1.00 0.00 C ATOM 244 O LEU A 16 0.119 -0.497 1.783 1.00 0.00 O ATOM 245 CB LEU A 16 -0.663 2.514 1.030 1.00 0.00 C ATOM 246 CG LEU A 16 0.448 3.533 0.767 1.00 0.00 C ATOM 247 CD1 LEU A 16 0.564 3.824 -0.721 1.00 0.00 C ATOM 248 CD2 LEU A 16 0.189 4.814 1.546 1.00 0.00 C ATOM 0 H LEU A 16 -2.307 1.794 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 16 0.464 1.130 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.623 2.978 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.670 2.273 2.093 1.00 0.00 H new ATOM 0 HG LEU A 16 1.393 3.109 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.359 4.551 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.796 2.902 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.380 4.228 -1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.988 5.528 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.765 5.242 1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.158 4.591 2.613 1.00 0.00 H new ATOM 260 N VAL A 17 -2.053 -0.429 1.203 1.00 0.00 N ATOM 261 CA VAL A 17 -2.417 -1.571 2.034 1.00 0.00 C ATOM 262 C VAL A 17 -1.944 -2.861 1.393 1.00 0.00 C ATOM 263 O VAL A 17 -1.188 -3.629 1.987 1.00 0.00 O ATOM 264 CB VAL A 17 -3.941 -1.683 2.251 1.00 0.00 C ATOM 265 CG1 VAL A 17 -4.238 -2.386 3.567 1.00 0.00 C ATOM 266 CG2 VAL A 17 -4.610 -0.315 2.209 1.00 0.00 C ATOM 0 H VAL A 17 -2.829 -0.018 0.685 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.935 -1.412 2.999 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.354 -2.278 1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.317 -2.457 3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.807 -3.387 3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.803 -1.818 4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.683 -0.430 2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.195 0.317 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.432 0.147 1.238 1.00 0.00 H new ATOM 276 N LEU A 18 -2.404 -3.091 0.168 1.00 0.00 N ATOM 277 CA LEU A 18 -2.043 -4.288 -0.573 1.00 0.00 C ATOM 278 C LEU A 18 -0.536 -4.523 -0.521 1.00 0.00 C ATOM 279 O LEU A 18 -0.071 -5.663 -0.553 1.00 0.00 O ATOM 280 CB LEU A 18 -2.505 -4.168 -2.026 1.00 0.00 C ATOM 281 CG LEU A 18 -3.902 -4.722 -2.309 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.445 -4.160 -3.613 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.872 -6.243 -2.352 1.00 0.00 C ATOM 0 H LEU A 18 -3.030 -2.460 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.541 -5.140 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.483 -3.117 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.789 -4.687 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.566 -4.414 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.440 -4.565 -3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.503 -3.074 -3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.782 -4.437 -4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.874 -6.621 -2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.194 -6.571 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.526 -6.627 -1.392 1.00 0.00 H new ATOM 295 N GLU A 19 0.220 -3.433 -0.433 1.00 0.00 N ATOM 296 CA GLU A 19 1.673 -3.508 -0.368 1.00 0.00 C ATOM 297 C GLU A 19 2.127 -3.948 1.019 1.00 0.00 C ATOM 298 O GLU A 19 3.044 -4.757 1.157 1.00 0.00 O ATOM 299 CB GLU A 19 2.288 -2.149 -0.712 1.00 0.00 C ATOM 300 CG GLU A 19 3.808 -2.144 -0.681 1.00 0.00 C ATOM 301 CD GLU A 19 4.419 -2.190 -2.068 1.00 0.00 C ATOM 302 OE1 GLU A 19 3.962 -3.012 -2.891 1.00 0.00 O ATOM 303 OE2 GLU A 19 5.353 -1.405 -2.332 1.00 0.00 O ATOM 0 H GLU A 19 -0.153 -2.484 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 19 2.011 -4.246 -1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.952 -1.848 -1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.916 -1.403 -0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.154 -1.249 -0.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.159 -3.000 -0.105 1.00 0.00 H new ATOM 310 N MET A 20 1.475 -3.408 2.045 1.00 0.00 N ATOM 311 CA MET A 20 1.800 -3.735 3.424 1.00 0.00 C ATOM 312 C MET A 20 1.834 -5.243 3.647 1.00 0.00 C ATOM 313 O MET A 20 2.714 -5.757 4.337 1.00 0.00 O ATOM 314 CB MET A 20 0.775 -3.100 4.361 1.00 0.00 C ATOM 315 CG MET A 20 1.305 -2.879 5.761 1.00 0.00 C ATOM 316 SD MET A 20 0.020 -2.382 6.924 1.00 0.00 S ATOM 317 CE MET A 20 0.909 -2.485 8.475 1.00 0.00 C ATOM 0 H MET A 20 0.713 -2.737 1.942 1.00 0.00 H new ATOM 0 HA MET A 20 2.793 -3.339 3.638 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.455 -2.144 3.945 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.108 -3.738 4.410 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.775 -3.796 6.116 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.080 -2.113 5.734 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.246 -2.206 9.294 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.262 -3.505 8.625 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.762 -1.806 8.451 1.00 0.00 H new ATOM 327 N ILE A 21 0.876 -5.945 3.057 1.00 0.00 N ATOM 328 CA ILE A 21 0.802 -7.389 3.190 1.00 0.00 C ATOM 329 C ILE A 21 1.647 -8.063 2.118 1.00 0.00 C ATOM 330 O ILE A 21 2.256 -9.106 2.359 1.00 0.00 O ATOM 331 CB ILE A 21 -0.666 -7.887 3.124 1.00 0.00 C ATOM 332 CG1 ILE A 21 -0.724 -9.405 2.917 1.00 0.00 C ATOM 333 CG2 ILE A 21 -1.439 -7.160 2.030 1.00 0.00 C ATOM 334 CD1 ILE A 21 -0.342 -9.836 1.517 1.00 0.00 C ATOM 0 H ILE A 21 0.140 -5.535 2.482 1.00 0.00 H new ATOM 0 HA ILE A 21 1.199 -7.658 4.169 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.139 -7.660 4.080 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.058 -9.887 3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.733 -9.756 3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.465 -7.527 2.004 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.442 -6.090 2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.964 -7.343 1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.405 -10.922 1.441 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.023 -9.382 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.678 -9.516 1.303 1.00 0.00 H new ATOM 346 N SER A 22 1.682 -7.464 0.934 1.00 0.00 N ATOM 347 CA SER A 22 2.457 -8.012 -0.170 1.00 0.00 C ATOM 348 C SER A 22 3.920 -8.175 0.226 1.00 0.00 C ATOM 349 O SER A 22 4.615 -9.057 -0.278 1.00 0.00 O ATOM 350 CB SER A 22 2.340 -7.114 -1.402 1.00 0.00 C ATOM 351 OG SER A 22 3.135 -7.602 -2.468 1.00 0.00 O ATOM 0 H SER A 22 1.184 -6.601 0.715 1.00 0.00 H new ATOM 0 HA SER A 22 2.054 -8.995 -0.414 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.298 -7.059 -1.717 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.650 -6.101 -1.148 1.00 0.00 H new ATOM 0 HG SER A 22 3.041 -7.011 -3.244 1.00 0.00 H new ATOM 357 N ARG A 23 4.378 -7.326 1.140 1.00 0.00 N ATOM 358 CA ARG A 23 5.754 -7.388 1.610 1.00 0.00 C ATOM 359 C ARG A 23 5.932 -8.566 2.558 1.00 0.00 C ATOM 360 O ARG A 23 6.920 -9.294 2.480 1.00 0.00 O ATOM 361 CB ARG A 23 6.144 -6.081 2.306 1.00 0.00 C ATOM 362 CG ARG A 23 7.066 -5.202 1.477 1.00 0.00 C ATOM 363 CD ARG A 23 6.524 -4.994 0.072 1.00 0.00 C ATOM 364 NE ARG A 23 7.248 -3.948 -0.646 1.00 0.00 N ATOM 365 CZ ARG A 23 7.063 -3.669 -1.935 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.179 -4.354 -2.649 1.00 0.00 N ATOM 367 NH2 ARG A 23 7.764 -2.702 -2.510 1.00 0.00 N ATOM 0 H ARG A 23 3.817 -6.589 1.568 1.00 0.00 H new ATOM 0 HA ARG A 23 6.409 -7.528 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.239 -5.522 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.632 -6.315 3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.188 -4.236 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.054 -5.659 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.592 -5.929 -0.484 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.468 -4.731 0.126 1.00 0.00 H new ATOM 0 HE ARG A 23 7.936 -3.399 -0.130 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.637 -5.099 -2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.042 -4.136 -3.636 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.444 -2.172 -1.965 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.623 -2.488 -3.497 1.00 0.00 H new ATOM 381 N VAL A 24 4.957 -8.759 3.441 1.00 0.00 N ATOM 382 CA VAL A 24 4.996 -9.864 4.391 1.00 0.00 C ATOM 383 C VAL A 24 5.109 -11.184 3.650 1.00 0.00 C ATOM 384 O VAL A 24 5.726 -12.134 4.131 1.00 0.00 O ATOM 385 CB VAL A 24 3.744 -9.894 5.286 1.00 0.00 C ATOM 386 CG1 VAL A 24 3.961 -10.814 6.477 1.00 0.00 C ATOM 387 CG2 VAL A 24 3.378 -8.491 5.746 1.00 0.00 C ATOM 0 H VAL A 24 4.131 -8.165 3.518 1.00 0.00 H new ATOM 0 HA VAL A 24 5.868 -9.715 5.027 1.00 0.00 H new ATOM 0 HB VAL A 24 2.912 -10.285 4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.065 -10.822 7.098 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.167 -11.824 6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.807 -10.456 7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.490 -8.535 6.377 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.206 -8.067 6.313 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.175 -7.865 4.877 1.00 0.00 H new ATOM 397 N LEU A 25 4.518 -11.225 2.464 1.00 0.00 N ATOM 398 CA LEU A 25 4.555 -12.416 1.634 1.00 0.00 C ATOM 399 C LEU A 25 5.986 -12.798 1.288 1.00 0.00 C ATOM 400 O LEU A 25 6.255 -13.931 0.889 1.00 0.00 O ATOM 401 CB LEU A 25 3.751 -12.191 0.353 1.00 0.00 C ATOM 402 CG LEU A 25 2.247 -12.438 0.480 1.00 0.00 C ATOM 403 CD1 LEU A 25 1.499 -11.776 -0.666 1.00 0.00 C ATOM 404 CD2 LEU A 25 1.955 -13.931 0.518 1.00 0.00 C ATOM 0 H LEU A 25 4.006 -10.443 2.056 1.00 0.00 H new ATOM 0 HA LEU A 25 4.109 -13.235 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.908 -11.165 0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.146 -12.844 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 25 1.902 -11.996 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.430 -11.962 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.683 -10.702 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.846 -12.188 -1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.880 -14.089 0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.314 -14.395 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.461 -14.379 1.373 1.00 0.00 H new ATOM 416 N ASP A 26 6.899 -11.849 1.430 1.00 0.00 N ATOM 417 CA ASP A 26 8.293 -12.097 1.117 1.00 0.00 C ATOM 418 C ASP A 26 9.211 -11.183 1.923 1.00 0.00 C ATOM 419 O ASP A 26 10.269 -10.772 1.447 1.00 0.00 O ATOM 420 CB ASP A 26 8.503 -11.897 -0.377 1.00 0.00 C ATOM 421 CG ASP A 26 9.760 -12.574 -0.886 1.00 0.00 C ATOM 422 OD1 ASP A 26 10.847 -11.970 -0.774 1.00 0.00 O ATOM 423 OD2 ASP A 26 9.658 -13.710 -1.397 1.00 0.00 O ATOM 0 H ASP A 26 6.698 -10.905 1.759 1.00 0.00 H new ATOM 0 HA ASP A 26 8.545 -13.122 1.387 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.640 -12.288 -0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.557 -10.830 -0.593 1.00 0.00 H new ATOM 428 N GLU A 27 8.795 -10.870 3.146 1.00 0.00 N ATOM 429 CA GLU A 27 9.576 -10.004 4.022 1.00 0.00 C ATOM 430 C GLU A 27 10.831 -10.718 4.516 1.00 0.00 C ATOM 431 O GLU A 27 11.885 -10.102 4.674 1.00 0.00 O ATOM 432 CB GLU A 27 8.728 -9.553 5.213 1.00 0.00 C ATOM 433 CG GLU A 27 8.331 -10.690 6.138 1.00 0.00 C ATOM 434 CD GLU A 27 7.667 -10.202 7.410 1.00 0.00 C ATOM 435 OE1 GLU A 27 8.321 -9.462 8.175 1.00 0.00 O ATOM 436 OE2 GLU A 27 6.493 -10.560 7.643 1.00 0.00 O ATOM 0 H GLU A 27 7.921 -11.203 3.553 1.00 0.00 H new ATOM 0 HA GLU A 27 9.881 -9.128 3.449 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.283 -8.808 5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.827 -9.064 4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.652 -11.361 5.612 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.217 -11.271 6.395 1.00 0.00 H new