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 -170:sc= 0 (180deg=-0.2) USER MOD Single : A 6 SER OG : rot -42:sc= 0.0138 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 -13.550 15.366 -3.474 1.00 0.00 N ATOM 55 CA LEU A 4 -12.269 15.017 -2.876 1.00 0.00 C ATOM 56 C LEU A 4 -12.298 13.633 -2.228 1.00 0.00 C ATOM 57 O LEU A 4 -11.249 13.036 -1.988 1.00 0.00 O ATOM 58 CB LEU A 4 -11.848 16.072 -1.851 1.00 0.00 C ATOM 59 CG LEU A 4 -11.078 17.262 -2.426 1.00 0.00 C ATOM 60 CD1 LEU A 4 -12.026 18.221 -3.129 1.00 0.00 C ATOM 61 CD2 LEU A 4 -10.310 17.979 -1.326 1.00 0.00 C ATOM 0 HA LEU A 4 -11.534 14.989 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.740 16.445 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.231 15.592 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.362 16.889 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.461 19.061 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.532 17.701 -3.942 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.765 18.589 -2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.768 18.823 -1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.008 18.340 -0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.603 17.288 -0.866 1.00 0.00 H new ATOM 73 N MET A 5 -13.493 13.126 -1.939 1.00 0.00 N ATOM 74 CA MET A 5 -13.627 11.814 -1.312 1.00 0.00 C ATOM 75 C MET A 5 -12.917 10.738 -2.128 1.00 0.00 C ATOM 76 O MET A 5 -12.215 9.891 -1.577 1.00 0.00 O ATOM 77 CB MET A 5 -15.102 11.451 -1.137 1.00 0.00 C ATOM 78 CG MET A 5 -15.906 12.510 -0.399 1.00 0.00 C ATOM 79 SD MET A 5 -17.408 11.848 0.347 1.00 0.00 S ATOM 80 CE MET A 5 -18.189 11.090 -1.076 1.00 0.00 C ATOM 0 H MET A 5 -14.377 13.599 -2.127 1.00 0.00 H new ATOM 0 HA MET A 5 -13.156 11.865 -0.330 1.00 0.00 H new ATOM 0 HB2 MET A 5 -15.546 11.288 -2.119 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.174 10.508 -0.594 1.00 0.00 H new ATOM 0 HG2 MET A 5 -15.285 12.956 0.378 1.00 0.00 H new ATOM 0 HG3 MET A 5 -16.171 13.308 -1.092 1.00 0.00 H new ATOM 0 HE1 MET A 5 -19.206 10.794 -0.818 1.00 0.00 H new ATOM 0 HE2 MET A 5 -18.217 11.804 -1.899 1.00 0.00 H new ATOM 0 HE3 MET A 5 -17.620 10.211 -1.378 1.00 0.00 H new ATOM 90 N SER A 6 -13.098 10.780 -3.443 1.00 0.00 N ATOM 91 CA SER A 6 -12.465 9.810 -4.329 1.00 0.00 C ATOM 92 C SER A 6 -10.992 10.151 -4.551 1.00 0.00 C ATOM 93 O SER A 6 -10.263 9.397 -5.196 1.00 0.00 O ATOM 94 CB SER A 6 -13.196 9.759 -5.671 1.00 0.00 C ATOM 95 OG SER A 6 -12.968 8.525 -6.330 1.00 0.00 O ATOM 0 H SER A 6 -13.676 11.473 -3.918 1.00 0.00 H new ATOM 0 HA SER A 6 -12.524 8.831 -3.853 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.265 9.897 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.859 10.580 -6.304 1.00 0.00 H new ATOM 0 HG SER A 6 -12.025 8.274 -6.238 1.00 0.00 H new ATOM 101 N LEU A 7 -10.560 11.291 -4.015 1.00 0.00 N ATOM 102 CA LEU A 7 -9.178 11.728 -4.157 1.00 0.00 C ATOM 103 C LEU A 7 -8.354 11.372 -2.923 1.00 0.00 C ATOM 104 O LEU A 7 -7.126 11.322 -2.986 1.00 0.00 O ATOM 105 CB LEU A 7 -9.123 13.238 -4.401 1.00 0.00 C ATOM 106 CG LEU A 7 -7.866 13.732 -5.119 1.00 0.00 C ATOM 107 CD1 LEU A 7 -8.189 14.930 -5.997 1.00 0.00 C ATOM 108 CD2 LEU A 7 -6.782 14.085 -4.111 1.00 0.00 C ATOM 0 H LEU A 7 -11.150 11.927 -3.479 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.750 11.208 -5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.995 13.528 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.199 13.749 -3.441 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.495 12.930 -5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.283 15.268 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.932 14.645 -6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.584 15.737 -5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.895 14.435 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.144 14.871 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.530 13.202 -3.523 1.00 0.00 H new ATOM 120 N VAL A 8 -9.026 11.127 -1.800 1.00 0.00 N ATOM 121 CA VAL A 8 -8.328 10.780 -0.567 1.00 0.00 C ATOM 122 C VAL A 8 -8.174 9.265 -0.421 1.00 0.00 C ATOM 123 O VAL A 8 -7.095 8.773 -0.097 1.00 0.00 O ATOM 124 CB VAL A 8 -9.046 11.353 0.677 1.00 0.00 C ATOM 125 CG1 VAL A 8 -10.286 10.542 1.026 1.00 0.00 C ATOM 126 CG2 VAL A 8 -8.091 11.410 1.860 1.00 0.00 C ATOM 0 H VAL A 8 -10.042 11.162 -1.719 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.337 11.229 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.371 12.366 0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.766 10.972 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.981 10.561 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.999 9.512 1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.611 11.815 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.733 10.406 2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.244 12.050 1.613 1.00 0.00 H new ATOM 136 N ILE A 9 -9.262 8.536 -0.659 1.00 0.00 N ATOM 137 CA ILE A 9 -9.255 7.082 -0.550 1.00 0.00 C ATOM 138 C ILE A 9 -8.504 6.435 -1.714 1.00 0.00 C ATOM 139 O ILE A 9 -7.919 5.361 -1.568 1.00 0.00 O ATOM 140 CB ILE A 9 -10.696 6.526 -0.488 1.00 0.00 C ATOM 141 CG1 ILE A 9 -10.711 5.181 0.237 1.00 0.00 C ATOM 142 CG2 ILE A 9 -11.298 6.394 -1.882 1.00 0.00 C ATOM 143 CD1 ILE A 9 -10.396 5.298 1.711 1.00 0.00 C ATOM 0 H ILE A 9 -10.162 8.932 -0.930 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.736 6.833 0.376 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.310 7.232 0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.692 4.721 0.117 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.987 4.514 -0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.312 6.001 -1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.324 7.373 -2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.689 5.714 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.423 4.309 2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.403 5.730 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.135 5.940 2.191 1.00 0.00 H new ATOM 155 N ALA A 10 -8.531 7.092 -2.868 1.00 0.00 N ATOM 156 CA ALA A 10 -7.860 6.580 -4.058 1.00 0.00 C ATOM 157 C ALA A 10 -6.364 6.377 -3.819 1.00 0.00 C ATOM 158 O ALA A 10 -5.858 5.259 -3.924 1.00 0.00 O ATOM 159 CB ALA A 10 -8.084 7.520 -5.233 1.00 0.00 C ATOM 0 H ALA A 10 -9.011 7.982 -3.005 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.293 5.607 -4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.578 7.127 -6.115 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.152 7.603 -5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.682 8.504 -4.993 1.00 0.00 H new ATOM 165 N PRO A 11 -5.631 7.459 -3.503 1.00 0.00 N ATOM 166 CA PRO A 11 -4.184 7.393 -3.260 1.00 0.00 C ATOM 167 C PRO A 11 -3.827 6.518 -2.062 1.00 0.00 C ATOM 168 O PRO A 11 -2.986 5.625 -2.163 1.00 0.00 O ATOM 169 CB PRO A 11 -3.791 8.851 -2.995 1.00 0.00 C ATOM 170 CG PRO A 11 -5.059 9.527 -2.601 1.00 0.00 C ATOM 171 CD PRO A 11 -6.148 8.831 -3.364 1.00 0.00 C ATOM 0 HA PRO A 11 -3.658 6.944 -4.102 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.044 8.921 -2.204 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.358 9.311 -3.883 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.225 9.451 -1.526 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.028 10.589 -2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.095 8.853 -2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.322 9.297 -4.334 1.00 0.00 H new ATOM 179 N ILE A 12 -4.468 6.779 -0.926 1.00 0.00 N ATOM 180 CA ILE A 12 -4.212 6.014 0.292 1.00 0.00 C ATOM 181 C ILE A 12 -4.330 4.515 0.045 1.00 0.00 C ATOM 182 O ILE A 12 -3.725 3.709 0.752 1.00 0.00 O ATOM 183 CB ILE A 12 -5.178 6.415 1.424 1.00 0.00 C ATOM 184 CG1 ILE A 12 -6.622 6.341 0.940 1.00 0.00 C ATOM 185 CG2 ILE A 12 -4.854 7.812 1.929 1.00 0.00 C ATOM 186 CD1 ILE A 12 -7.288 5.006 1.205 1.00 0.00 C ATOM 0 H ILE A 12 -5.168 7.514 -0.823 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.191 6.246 0.595 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.055 5.715 2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.199 7.127 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.647 6.543 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -5.545 8.080 2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.833 7.833 2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.951 8.526 1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.312 5.030 0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.735 4.216 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.296 4.810 2.277 1.00 0.00 H new ATOM 198 N PHE A 13 -5.109 4.149 -0.962 1.00 0.00 N ATOM 199 CA PHE A 13 -5.306 2.746 -1.305 1.00 0.00 C ATOM 200 C PHE A 13 -3.998 2.116 -1.771 1.00 0.00 C ATOM 201 O PHE A 13 -3.421 1.278 -1.079 1.00 0.00 O ATOM 202 CB PHE A 13 -6.371 2.609 -2.395 1.00 0.00 C ATOM 203 CG PHE A 13 -7.314 1.461 -2.172 1.00 0.00 C ATOM 204 CD1 PHE A 13 -8.227 1.491 -1.131 1.00 0.00 C ATOM 205 CD2 PHE A 13 -7.286 0.353 -3.004 1.00 0.00 C ATOM 206 CE1 PHE A 13 -9.096 0.436 -0.923 1.00 0.00 C ATOM 207 CE2 PHE A 13 -8.152 -0.704 -2.801 1.00 0.00 C ATOM 208 CZ PHE A 13 -9.058 -0.663 -1.759 1.00 0.00 C ATOM 0 H PHE A 13 -5.616 4.804 -1.557 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.645 2.221 -0.412 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.944 3.534 -2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.878 2.482 -3.359 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.260 2.348 -0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.579 0.315 -3.820 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.804 0.471 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.121 -1.562 -3.456 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.735 -1.489 -1.598 1.00 0.00 H new ATOM 218 N VAL A 14 -3.534 2.529 -2.947 1.00 0.00 N ATOM 219 CA VAL A 14 -2.292 2.008 -3.508 1.00 0.00 C ATOM 220 C VAL A 14 -1.142 2.117 -2.510 1.00 0.00 C ATOM 221 O VAL A 14 -0.180 1.352 -2.574 1.00 0.00 O ATOM 222 CB VAL A 14 -1.905 2.752 -4.800 1.00 0.00 C ATOM 223 CG1 VAL A 14 -0.727 2.068 -5.478 1.00 0.00 C ATOM 224 CG2 VAL A 14 -3.095 2.839 -5.743 1.00 0.00 C ATOM 0 H VAL A 14 -4.000 3.224 -3.530 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.469 0.957 -3.738 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.604 3.766 -4.537 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.468 2.608 -6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.129 2.064 -4.803 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.997 1.042 -5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.802 3.368 -6.650 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.429 1.834 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.907 3.378 -5.255 1.00 0.00 H new ATOM 234 N GLY A 15 -1.247 3.071 -1.590 1.00 0.00 N ATOM 235 CA GLY A 15 -0.207 3.259 -0.596 1.00 0.00 C ATOM 236 C GLY A 15 -0.254 2.212 0.501 1.00 0.00 C ATOM 237 O GLY A 15 0.780 1.832 1.049 1.00 0.00 O ATOM 0 H GLY A 15 -2.033 3.717 -1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.767 3.226 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.308 4.250 -0.153 1.00 0.00 H new ATOM 241 N LEU A 16 -1.457 1.746 0.823 1.00 0.00 N ATOM 242 CA LEU A 16 -1.632 0.739 1.862 1.00 0.00 C ATOM 243 C LEU A 16 -1.454 -0.667 1.297 1.00 0.00 C ATOM 244 O LEU A 16 -1.016 -1.577 2.000 1.00 0.00 O ATOM 245 CB LEU A 16 -3.013 0.870 2.506 1.00 0.00 C ATOM 246 CG LEU A 16 -3.076 1.798 3.721 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.066 1.368 4.773 1.00 0.00 C ATOM 248 CD2 LEU A 16 -2.832 3.240 3.302 1.00 0.00 C ATOM 0 H LEU A 16 -2.324 2.050 0.379 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.868 0.905 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.715 1.232 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.352 -0.121 2.807 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.073 1.731 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.125 2.039 5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.286 0.350 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.062 1.406 4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.880 3.887 4.178 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.847 3.324 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.594 3.544 2.584 1.00 0.00 H new ATOM 260 N VAL A 17 -1.789 -0.837 0.022 1.00 0.00 N ATOM 261 CA VAL A 17 -1.657 -2.135 -0.633 1.00 0.00 C ATOM 262 C VAL A 17 -0.201 -2.428 -0.940 1.00 0.00 C ATOM 263 O VAL A 17 0.341 -3.456 -0.533 1.00 0.00 O ATOM 264 CB VAL A 17 -2.441 -2.209 -1.960 1.00 0.00 C ATOM 265 CG1 VAL A 17 -2.836 -3.647 -2.261 1.00 0.00 C ATOM 266 CG2 VAL A 17 -3.670 -1.308 -1.931 1.00 0.00 C ATOM 0 H VAL A 17 -2.153 -0.096 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.066 -2.868 0.062 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.789 -1.851 -2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.388 -3.684 -3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.939 -4.261 -2.343 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.464 -4.028 -1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.199 -1.384 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.330 -1.619 -1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.360 -0.275 -1.770 1.00 0.00 H new ATOM 276 N LEU A 18 0.425 -1.513 -1.671 1.00 0.00 N ATOM 277 CA LEU A 18 1.821 -1.659 -2.052 1.00 0.00 C ATOM 278 C LEU A 18 2.671 -2.072 -0.854 1.00 0.00 C ATOM 279 O LEU A 18 3.643 -2.814 -0.993 1.00 0.00 O ATOM 280 CB LEU A 18 2.348 -0.351 -2.644 1.00 0.00 C ATOM 281 CG LEU A 18 2.212 -0.227 -4.163 1.00 0.00 C ATOM 282 CD1 LEU A 18 2.341 1.226 -4.593 1.00 0.00 C ATOM 283 CD2 LEU A 18 3.255 -1.086 -4.862 1.00 0.00 C ATOM 0 H LEU A 18 -0.016 -0.659 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 18 1.888 -2.442 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.819 0.480 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.400 -0.248 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 18 1.223 -0.583 -4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.242 1.295 -5.676 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.558 1.817 -4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.316 1.609 -4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.144 -0.986 -5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.252 -0.759 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.117 -2.129 -4.578 1.00 0.00 H new ATOM 295 N GLU A 19 2.289 -1.589 0.324 1.00 0.00 N ATOM 296 CA GLU A 19 3.004 -1.908 1.552 1.00 0.00 C ATOM 297 C GLU A 19 2.755 -3.356 1.956 1.00 0.00 C ATOM 298 O GLU A 19 3.663 -4.053 2.409 1.00 0.00 O ATOM 299 CB GLU A 19 2.566 -0.969 2.679 1.00 0.00 C ATOM 300 CG GLU A 19 3.398 0.299 2.773 1.00 0.00 C ATOM 301 CD GLU A 19 4.404 0.254 3.907 1.00 0.00 C ATOM 302 OE1 GLU A 19 3.993 0.440 5.072 1.00 0.00 O ATOM 303 OE2 GLU A 19 5.601 0.033 3.630 1.00 0.00 O ATOM 0 H GLU A 19 1.486 -0.974 0.453 1.00 0.00 H new ATOM 0 HA GLU A 19 4.071 -1.774 1.373 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.521 -0.698 2.529 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.624 -1.502 3.628 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.924 0.454 1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.736 1.154 2.913 1.00 0.00 H new ATOM 310 N MET A 20 1.514 -3.802 1.785 1.00 0.00 N ATOM 311 CA MET A 20 1.126 -5.160 2.123 1.00 0.00 C ATOM 312 C MET A 20 2.049 -6.186 1.477 1.00 0.00 C ATOM 313 O MET A 20 2.186 -7.304 1.972 1.00 0.00 O ATOM 314 CB MET A 20 -0.310 -5.407 1.677 1.00 0.00 C ATOM 315 CG MET A 20 -0.934 -6.613 2.339 1.00 0.00 C ATOM 316 SD MET A 20 -2.433 -7.171 1.507 1.00 0.00 S ATOM 317 CE MET A 20 -1.770 -8.436 0.427 1.00 0.00 C ATOM 0 H MET A 20 0.755 -3.233 1.410 1.00 0.00 H new ATOM 0 HA MET A 20 1.205 -5.274 3.204 1.00 0.00 H new ATOM 0 HB2 MET A 20 -0.911 -4.525 1.900 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.331 -5.542 0.596 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.210 -7.427 2.357 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.168 -6.372 3.376 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.579 -8.877 -0.156 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.037 -7.992 -0.247 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.290 -9.210 1.025 1.00 0.00 H new ATOM 327 N ILE A 21 2.675 -5.806 0.368 1.00 0.00 N ATOM 328 CA ILE A 21 3.578 -6.700 -0.338 1.00 0.00 C ATOM 329 C ILE A 21 5.005 -6.163 -0.312 1.00 0.00 C ATOM 330 O ILE A 21 5.962 -6.930 -0.212 1.00 0.00 O ATOM 331 CB ILE A 21 3.115 -6.927 -1.798 1.00 0.00 C ATOM 332 CG1 ILE A 21 4.219 -7.598 -2.626 1.00 0.00 C ATOM 333 CG2 ILE A 21 2.672 -5.616 -2.435 1.00 0.00 C ATOM 334 CD1 ILE A 21 5.365 -6.672 -2.978 1.00 0.00 C ATOM 0 H ILE A 21 2.572 -4.885 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 21 3.560 -7.660 0.177 1.00 0.00 H new ATOM 0 HB ILE A 21 2.257 -7.599 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.610 -8.450 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.784 -7.989 -3.546 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.351 -5.800 -3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.843 -5.196 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.505 -4.912 -2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.106 -7.216 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.988 -5.832 -3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.827 -6.300 -2.063 1.00 0.00 H new ATOM 346 N SER A 22 5.143 -4.847 -0.410 1.00 0.00 N ATOM 347 CA SER A 22 6.458 -4.220 -0.406 1.00 0.00 C ATOM 348 C SER A 22 7.264 -4.643 0.817 1.00 0.00 C ATOM 349 O SER A 22 8.493 -4.696 0.773 1.00 0.00 O ATOM 350 CB SER A 22 6.323 -2.698 -0.450 1.00 0.00 C ATOM 351 OG SER A 22 7.579 -2.068 -0.265 1.00 0.00 O ATOM 0 H SER A 22 4.363 -4.195 -0.493 1.00 0.00 H new ATOM 0 HA SER A 22 6.992 -4.552 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.898 -2.395 -1.407 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.630 -2.369 0.324 1.00 0.00 H new ATOM 0 HG SER A 22 7.465 -1.095 -0.299 1.00 0.00 H new ATOM 357 N ARG A 23 6.566 -4.952 1.903 1.00 0.00 N ATOM 358 CA ARG A 23 7.225 -5.381 3.128 1.00 0.00 C ATOM 359 C ARG A 23 7.449 -6.889 3.111 1.00 0.00 C ATOM 360 O ARG A 23 8.425 -7.388 3.671 1.00 0.00 O ATOM 361 CB ARG A 23 6.401 -4.975 4.353 1.00 0.00 C ATOM 362 CG ARG A 23 5.093 -5.737 4.491 1.00 0.00 C ATOM 363 CD ARG A 23 5.299 -7.076 5.181 1.00 0.00 C ATOM 364 NE ARG A 23 4.694 -7.106 6.510 1.00 0.00 N ATOM 365 CZ ARG A 23 4.448 -8.225 7.187 1.00 0.00 C ATOM 366 NH1 ARG A 23 4.754 -9.406 6.665 1.00 0.00 N ATOM 367 NH2 ARG A 23 3.894 -8.163 8.391 1.00 0.00 N ATOM 0 H ARG A 23 5.548 -4.914 1.960 1.00 0.00 H new ATOM 0 HA ARG A 23 8.195 -4.888 3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.999 -5.133 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.185 -3.908 4.297 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.381 -5.139 5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.658 -5.898 3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.869 -7.869 4.569 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.366 -7.281 5.264 1.00 0.00 H new ATOM 0 HE ARG A 23 4.446 -6.217 6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.180 -9.460 5.740 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.563 -10.260 7.189 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.657 -7.258 8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.705 -9.020 8.910 1.00 0.00 H new ATOM 381 N VAL A 24 6.545 -7.611 2.449 1.00 0.00 N ATOM 382 CA VAL A 24 6.657 -9.063 2.344 1.00 0.00 C ATOM 383 C VAL A 24 8.009 -9.438 1.764 1.00 0.00 C ATOM 384 O VAL A 24 8.594 -10.461 2.120 1.00 0.00 O ATOM 385 CB VAL A 24 5.545 -9.658 1.465 1.00 0.00 C ATOM 386 CG1 VAL A 24 5.616 -11.177 1.463 1.00 0.00 C ATOM 387 CG2 VAL A 24 4.183 -9.182 1.939 1.00 0.00 C ATOM 0 H VAL A 24 5.731 -7.215 1.980 1.00 0.00 H new ATOM 0 HA VAL A 24 6.554 -9.473 3.348 1.00 0.00 H new ATOM 0 HB VAL A 24 5.692 -9.312 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.820 -11.578 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.582 -11.496 1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.496 -11.548 2.481 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.407 -9.612 1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.026 -9.497 2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.137 -8.095 1.881 1.00 0.00 H new ATOM 397 N LEU A 25 8.509 -8.581 0.882 1.00 0.00 N ATOM 398 CA LEU A 25 9.807 -8.793 0.262 1.00 0.00 C ATOM 399 C LEU A 25 10.928 -8.674 1.285 1.00 0.00 C ATOM 400 O LEU A 25 12.098 -8.875 0.961 1.00 0.00 O ATOM 401 CB LEU A 25 10.023 -7.785 -0.868 1.00 0.00 C ATOM 402 CG LEU A 25 9.147 -7.998 -2.104 1.00 0.00 C ATOM 403 CD1 LEU A 25 8.717 -6.663 -2.692 1.00 0.00 C ATOM 404 CD2 LEU A 25 9.886 -8.828 -3.143 1.00 0.00 C ATOM 0 H LEU A 25 8.032 -7.731 0.581 1.00 0.00 H new ATOM 0 HA LEU A 25 9.824 -9.802 -0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 25 9.840 -6.783 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.069 -7.822 -1.172 1.00 0.00 H new ATOM 0 HG LEU A 25 8.252 -8.542 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.095 -6.836 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.148 -6.104 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.599 -6.091 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.249 -8.970 -4.016 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.798 -8.311 -3.440 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.142 -9.799 -2.718 1.00 0.00 H new ATOM 416 N ASP A 26 10.569 -8.336 2.518 1.00 0.00 N ATOM 417 CA ASP A 26 11.551 -8.179 3.570 1.00 0.00 C ATOM 418 C ASP A 26 10.940 -8.442 4.945 1.00 0.00 C ATOM 419 O ASP A 26 11.459 -7.984 5.962 1.00 0.00 O ATOM 420 CB ASP A 26 12.113 -6.770 3.494 1.00 0.00 C ATOM 421 CG ASP A 26 13.481 -6.649 4.135 1.00 0.00 C ATOM 422 OD1 ASP A 26 13.544 -6.433 5.364 1.00 0.00 O ATOM 423 OD2 ASP A 26 14.490 -6.771 3.409 1.00 0.00 O ATOM 0 H ASP A 26 9.606 -8.167 2.808 1.00 0.00 H new ATOM 0 HA ASP A 26 12.349 -8.908 3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.178 -6.465 2.449 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.425 -6.082 3.985 1.00 0.00 H new ATOM 428 N GLU A 27 9.835 -9.184 4.969 1.00 0.00 N ATOM 429 CA GLU A 27 9.159 -9.507 6.219 1.00 0.00 C ATOM 430 C GLU A 27 10.026 -10.412 7.088 1.00 0.00 C ATOM 431 O GLU A 27 9.986 -11.636 6.960 1.00 0.00 O ATOM 432 CB GLU A 27 7.817 -10.184 5.937 1.00 0.00 C ATOM 433 CG GLU A 27 7.929 -11.382 5.011 1.00 0.00 C ATOM 434 CD GLU A 27 7.097 -12.561 5.478 1.00 0.00 C ATOM 435 OE1 GLU A 27 6.160 -12.348 6.276 1.00 0.00 O ATOM 436 OE2 GLU A 27 7.383 -13.697 5.045 1.00 0.00 O ATOM 0 H GLU A 27 9.391 -9.572 4.137 1.00 0.00 H new ATOM 0 HA GLU A 27 8.982 -8.577 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.374 -10.503 6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.137 -9.456 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.612 -11.093 4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.974 -11.685 4.940 1.00 0.00 H new