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 -165:sc=-0.000202 (180deg=-0.0827) 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 -13.214 14.671 -6.069 1.00 0.00 N ATOM 55 CA LEU A 4 -11.876 14.099 -6.123 1.00 0.00 C ATOM 56 C LEU A 4 -11.430 13.564 -4.763 1.00 0.00 C ATOM 57 O LEU A 4 -10.539 12.718 -4.687 1.00 0.00 O ATOM 58 CB LEU A 4 -10.867 15.125 -6.644 1.00 0.00 C ATOM 59 CG LEU A 4 -11.154 16.576 -6.253 1.00 0.00 C ATOM 60 CD1 LEU A 4 -9.883 17.409 -6.324 1.00 0.00 C ATOM 61 CD2 LEU A 4 -12.232 17.165 -7.151 1.00 0.00 C ATOM 0 HA LEU A 4 -11.914 13.258 -6.815 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.877 14.856 -6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.833 15.058 -7.731 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.516 16.592 -5.225 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.106 18.438 -6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.140 16.999 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.490 17.388 -7.341 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.424 18.198 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.897 17.137 -8.188 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.148 16.583 -7.050 1.00 0.00 H new ATOM 73 N MET A 5 -12.041 14.059 -3.690 1.00 0.00 N ATOM 74 CA MET A 5 -11.685 13.620 -2.342 1.00 0.00 C ATOM 75 C MET A 5 -11.715 12.098 -2.233 1.00 0.00 C ATOM 76 O MET A 5 -10.790 11.488 -1.696 1.00 0.00 O ATOM 77 CB MET A 5 -12.631 14.235 -1.310 1.00 0.00 C ATOM 78 CG MET A 5 -12.731 15.749 -1.400 1.00 0.00 C ATOM 79 SD MET A 5 -11.727 16.587 -0.159 1.00 0.00 S ATOM 80 CE MET A 5 -12.692 16.284 1.319 1.00 0.00 C ATOM 0 H MET A 5 -12.781 14.760 -3.726 1.00 0.00 H new ATOM 0 HA MET A 5 -10.669 13.959 -2.139 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.624 13.806 -1.439 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.293 13.961 -0.311 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.418 16.071 -2.393 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.772 16.048 -1.281 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.358 16.950 2.115 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.746 16.469 1.110 1.00 0.00 H new ATOM 0 HE3 MET A 5 -12.561 15.249 1.633 1.00 0.00 H new ATOM 90 N SER A 6 -12.777 11.492 -2.749 1.00 0.00 N ATOM 91 CA SER A 6 -12.919 10.041 -2.712 1.00 0.00 C ATOM 92 C SER A 6 -11.957 9.373 -3.692 1.00 0.00 C ATOM 93 O SER A 6 -11.691 8.175 -3.595 1.00 0.00 O ATOM 94 CB SER A 6 -14.358 9.638 -3.036 1.00 0.00 C ATOM 95 OG SER A 6 -14.618 8.305 -2.631 1.00 0.00 O ATOM 0 H SER A 6 -13.552 11.981 -3.197 1.00 0.00 H new ATOM 0 HA SER A 6 -12.674 9.704 -1.705 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.050 10.315 -2.535 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.534 9.737 -4.107 1.00 0.00 H new ATOM 0 HG SER A 6 -15.545 8.072 -2.848 1.00 0.00 H new ATOM 101 N LEU A 7 -11.435 10.156 -4.634 1.00 0.00 N ATOM 102 CA LEU A 7 -10.500 9.639 -5.627 1.00 0.00 C ATOM 103 C LEU A 7 -9.059 9.755 -5.136 1.00 0.00 C ATOM 104 O LEU A 7 -8.151 9.150 -5.706 1.00 0.00 O ATOM 105 CB LEU A 7 -10.662 10.392 -6.949 1.00 0.00 C ATOM 106 CG LEU A 7 -9.854 9.828 -8.119 1.00 0.00 C ATOM 107 CD1 LEU A 7 -10.470 8.529 -8.616 1.00 0.00 C ATOM 108 CD2 LEU A 7 -9.770 10.846 -9.247 1.00 0.00 C ATOM 0 H LEU A 7 -11.644 11.150 -4.729 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.725 8.584 -5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.717 10.392 -7.223 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.373 11.432 -6.795 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.843 9.617 -7.770 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.882 8.143 -9.448 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.479 7.798 -7.808 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.491 8.715 -8.949 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.192 10.429 -10.071 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.774 11.088 -9.594 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.283 11.751 -8.884 1.00 0.00 H new ATOM 120 N VAL A 8 -8.854 10.534 -4.076 1.00 0.00 N ATOM 121 CA VAL A 8 -7.523 10.724 -3.513 1.00 0.00 C ATOM 122 C VAL A 8 -7.266 9.747 -2.370 1.00 0.00 C ATOM 123 O VAL A 8 -6.370 8.907 -2.447 1.00 0.00 O ATOM 124 CB VAL A 8 -7.333 12.163 -2.993 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.888 12.400 -2.579 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.770 13.177 -4.041 1.00 0.00 C ATOM 0 H VAL A 8 -9.593 11.043 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.810 10.538 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.963 12.293 -2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.777 13.421 -2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.617 11.701 -1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.234 12.247 -3.437 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.627 14.186 -3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.173 13.048 -4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.823 13.025 -4.278 1.00 0.00 H new ATOM 136 N ILE A 9 -8.059 9.866 -1.309 1.00 0.00 N ATOM 137 CA ILE A 9 -7.921 9.001 -0.145 1.00 0.00 C ATOM 138 C ILE A 9 -8.124 7.528 -0.509 1.00 0.00 C ATOM 139 O ILE A 9 -7.677 6.636 0.211 1.00 0.00 O ATOM 140 CB ILE A 9 -8.919 9.401 0.964 1.00 0.00 C ATOM 141 CG1 ILE A 9 -8.448 8.867 2.315 1.00 0.00 C ATOM 142 CG2 ILE A 9 -10.323 8.902 0.645 1.00 0.00 C ATOM 143 CD1 ILE A 9 -7.204 9.557 2.828 1.00 0.00 C ATOM 0 H ILE A 9 -8.806 10.556 -1.233 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.904 9.128 0.226 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.958 10.489 1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.249 8.986 3.045 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.253 7.798 2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.004 9.198 1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.658 9.335 -0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.313 7.815 0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.923 9.131 3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.390 9.416 2.117 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.401 10.622 2.946 1.00 0.00 H new ATOM 155 N ALA A 10 -8.808 7.282 -1.622 1.00 0.00 N ATOM 156 CA ALA A 10 -9.076 5.919 -2.070 1.00 0.00 C ATOM 157 C ALA A 10 -7.796 5.204 -2.500 1.00 0.00 C ATOM 158 O ALA A 10 -7.409 4.199 -1.903 1.00 0.00 O ATOM 159 CB ALA A 10 -10.086 5.927 -3.208 1.00 0.00 C ATOM 0 H ALA A 10 -9.187 8.008 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.493 5.369 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.277 4.904 -3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.017 6.378 -2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.689 6.504 -4.043 1.00 0.00 H new ATOM 165 N PRO A 11 -7.121 5.707 -3.550 1.00 0.00 N ATOM 166 CA PRO A 11 -5.883 5.101 -4.057 1.00 0.00 C ATOM 167 C PRO A 11 -4.764 5.109 -3.022 1.00 0.00 C ATOM 168 O PRO A 11 -4.111 4.091 -2.792 1.00 0.00 O ATOM 169 CB PRO A 11 -5.511 5.979 -5.257 1.00 0.00 C ATOM 170 CG PRO A 11 -6.238 7.261 -5.039 1.00 0.00 C ATOM 171 CD PRO A 11 -7.508 6.896 -4.327 1.00 0.00 C ATOM 0 HA PRO A 11 -6.025 4.051 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.434 6.140 -5.309 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.809 5.511 -6.195 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.641 7.952 -4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.450 7.756 -5.987 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.856 7.703 -3.683 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.314 6.676 -5.027 1.00 0.00 H new ATOM 179 N ILE A 12 -4.544 6.264 -2.401 1.00 0.00 N ATOM 180 CA ILE A 12 -3.500 6.403 -1.390 1.00 0.00 C ATOM 181 C ILE A 12 -3.636 5.345 -0.305 1.00 0.00 C ATOM 182 O ILE A 12 -2.649 4.933 0.303 1.00 0.00 O ATOM 183 CB ILE A 12 -3.529 7.800 -0.742 1.00 0.00 C ATOM 184 CG1 ILE A 12 -4.928 8.113 -0.221 1.00 0.00 C ATOM 185 CG2 ILE A 12 -3.080 8.858 -1.738 1.00 0.00 C ATOM 186 CD1 ILE A 12 -5.135 7.743 1.234 1.00 0.00 C ATOM 0 H ILE A 12 -5.074 7.117 -2.580 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.547 6.268 -1.901 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.837 7.807 0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.123 9.178 -0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.660 7.581 -0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.107 9.839 -1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.063 8.641 -2.066 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.748 8.853 -2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.153 7.995 1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.973 6.673 1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.428 8.295 1.854 1.00 0.00 H new ATOM 198 N PHE A 13 -4.862 4.904 -0.076 1.00 0.00 N ATOM 199 CA PHE A 13 -5.128 3.883 0.927 1.00 0.00 C ATOM 200 C PHE A 13 -4.471 2.569 0.524 1.00 0.00 C ATOM 201 O PHE A 13 -3.464 2.163 1.105 1.00 0.00 O ATOM 202 CB PHE A 13 -6.634 3.686 1.104 1.00 0.00 C ATOM 203 CG PHE A 13 -7.074 3.676 2.540 1.00 0.00 C ATOM 204 CD1 PHE A 13 -7.128 4.852 3.270 1.00 0.00 C ATOM 205 CD2 PHE A 13 -7.433 2.489 3.159 1.00 0.00 C ATOM 206 CE1 PHE A 13 -7.532 4.845 4.592 1.00 0.00 C ATOM 207 CE2 PHE A 13 -7.838 2.476 4.480 1.00 0.00 C ATOM 208 CZ PHE A 13 -7.888 3.655 5.198 1.00 0.00 C ATOM 0 H PHE A 13 -5.690 5.236 -0.571 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.707 4.212 1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.161 4.482 0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.927 2.746 0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.851 5.785 2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.396 1.564 2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.569 5.769 5.151 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.115 1.544 4.951 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.205 3.647 6.231 1.00 0.00 H new ATOM 218 N VAL A 14 -5.041 1.917 -0.485 1.00 0.00 N ATOM 219 CA VAL A 14 -4.506 0.655 -0.979 1.00 0.00 C ATOM 220 C VAL A 14 -3.035 0.799 -1.358 1.00 0.00 C ATOM 221 O VAL A 14 -2.275 -0.167 -1.319 1.00 0.00 O ATOM 222 CB VAL A 14 -5.300 0.151 -2.201 1.00 0.00 C ATOM 223 CG1 VAL A 14 -5.190 1.133 -3.358 1.00 0.00 C ATOM 224 CG2 VAL A 14 -4.820 -1.232 -2.618 1.00 0.00 C ATOM 0 H VAL A 14 -5.874 2.243 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.600 -0.073 -0.173 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.350 0.077 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.758 0.757 -4.209 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.590 2.100 -3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.143 1.246 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.392 -1.571 -3.482 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.762 -1.187 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.961 -1.930 -1.793 1.00 0.00 H new ATOM 234 N GLY A 15 -2.639 2.015 -1.719 1.00 0.00 N ATOM 235 CA GLY A 15 -1.261 2.263 -2.094 1.00 0.00 C ATOM 236 C GLY A 15 -0.306 2.070 -0.934 1.00 0.00 C ATOM 237 O GLY A 15 0.859 1.722 -1.131 1.00 0.00 O ATOM 0 H GLY A 15 -3.248 2.832 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.982 1.593 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.167 3.281 -2.473 1.00 0.00 H new ATOM 241 N LEU A 16 -0.799 2.296 0.279 1.00 0.00 N ATOM 242 CA LEU A 16 0.022 2.145 1.475 1.00 0.00 C ATOM 243 C LEU A 16 -0.227 0.799 2.153 1.00 0.00 C ATOM 244 O LEU A 16 0.633 0.290 2.871 1.00 0.00 O ATOM 245 CB LEU A 16 -0.256 3.282 2.460 1.00 0.00 C ATOM 246 CG LEU A 16 -0.221 4.686 1.855 1.00 0.00 C ATOM 247 CD1 LEU A 16 -1.222 5.593 2.553 1.00 0.00 C ATOM 248 CD2 LEU A 16 1.182 5.269 1.945 1.00 0.00 C ATOM 0 H LEU A 16 -1.761 2.584 0.460 1.00 0.00 H new ATOM 0 HA LEU A 16 1.067 2.185 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.236 3.121 2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.477 3.232 3.265 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.498 4.615 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.183 6.588 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.226 5.184 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.976 5.659 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.189 6.268 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.486 5.326 2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.877 4.631 1.399 1.00 0.00 H new ATOM 260 N VAL A 17 -1.405 0.225 1.922 1.00 0.00 N ATOM 261 CA VAL A 17 -1.752 -1.063 2.516 1.00 0.00 C ATOM 262 C VAL A 17 -1.226 -2.205 1.666 1.00 0.00 C ATOM 263 O VAL A 17 -0.452 -3.041 2.133 1.00 0.00 O ATOM 264 CB VAL A 17 -3.276 -1.249 2.667 1.00 0.00 C ATOM 265 CG1 VAL A 17 -3.584 -2.149 3.854 1.00 0.00 C ATOM 266 CG2 VAL A 17 -3.987 0.091 2.809 1.00 0.00 C ATOM 0 H VAL A 17 -2.132 0.629 1.331 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.293 -1.073 3.505 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.648 -1.726 1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.663 -2.271 3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.121 -3.124 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.189 -1.698 4.765 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.059 -0.075 2.913 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.613 0.610 3.691 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.799 0.698 1.924 1.00 0.00 H new ATOM 276 N LEU A 18 -1.661 -2.237 0.411 1.00 0.00 N ATOM 277 CA LEU A 18 -1.246 -3.277 -0.513 1.00 0.00 C ATOM 278 C LEU A 18 0.274 -3.440 -0.500 1.00 0.00 C ATOM 279 O LEU A 18 0.797 -4.526 -0.750 1.00 0.00 O ATOM 280 CB LEU A 18 -1.754 -2.952 -1.920 1.00 0.00 C ATOM 281 CG LEU A 18 -0.709 -2.396 -2.884 1.00 0.00 C ATOM 282 CD1 LEU A 18 0.092 -3.533 -3.492 1.00 0.00 C ATOM 283 CD2 LEU A 18 -1.378 -1.561 -3.962 1.00 0.00 C ATOM 0 H LEU A 18 -2.302 -1.551 0.013 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.680 -4.225 -0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.177 -3.859 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.566 -2.230 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.024 -1.750 -2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.835 -3.128 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.594 -4.088 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.578 -4.200 -4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.621 -1.171 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.081 -2.181 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.913 -0.731 -3.500 1.00 0.00 H new ATOM 295 N GLU A 19 0.973 -2.350 -0.197 1.00 0.00 N ATOM 296 CA GLU A 19 2.428 -2.364 -0.137 1.00 0.00 C ATOM 297 C GLU A 19 2.902 -2.993 1.168 1.00 0.00 C ATOM 298 O GLU A 19 3.804 -3.830 1.175 1.00 0.00 O ATOM 299 CB GLU A 19 2.977 -0.941 -0.260 1.00 0.00 C ATOM 300 CG GLU A 19 3.140 -0.473 -1.697 1.00 0.00 C ATOM 301 CD GLU A 19 4.202 -1.254 -2.446 1.00 0.00 C ATOM 302 OE1 GLU A 19 5.390 -1.144 -2.078 1.00 0.00 O ATOM 303 OE2 GLU A 19 3.844 -1.974 -3.402 1.00 0.00 O ATOM 0 H GLU A 19 0.552 -1.444 0.011 1.00 0.00 H new ATOM 0 HA GLU A 19 2.801 -2.961 -0.969 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.309 -0.256 0.263 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.943 -0.889 0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.187 -0.570 -2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.400 0.586 -1.704 1.00 0.00 H new ATOM 310 N MET A 20 2.283 -2.581 2.271 1.00 0.00 N ATOM 311 CA MET A 20 2.625 -3.092 3.591 1.00 0.00 C ATOM 312 C MET A 20 2.713 -4.615 3.598 1.00 0.00 C ATOM 313 O MET A 20 3.641 -5.190 4.167 1.00 0.00 O ATOM 314 CB MET A 20 1.582 -2.634 4.607 1.00 0.00 C ATOM 315 CG MET A 20 2.111 -2.576 6.023 1.00 0.00 C ATOM 316 SD MET A 20 0.808 -2.325 7.245 1.00 0.00 S ATOM 317 CE MET A 20 1.765 -2.298 8.759 1.00 0.00 C ATOM 0 H MET A 20 1.535 -1.888 2.273 1.00 0.00 H new ATOM 0 HA MET A 20 3.605 -2.697 3.860 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.216 -1.647 4.322 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.729 -3.312 4.573 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.640 -3.503 6.247 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.838 -1.767 6.102 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.098 -2.150 9.608 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.293 -3.245 8.873 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.487 -1.483 8.718 1.00 0.00 H new ATOM 327 N ILE A 21 1.743 -5.260 2.964 1.00 0.00 N ATOM 328 CA ILE A 21 1.709 -6.710 2.897 1.00 0.00 C ATOM 329 C ILE A 21 2.676 -7.216 1.836 1.00 0.00 C ATOM 330 O ILE A 21 3.265 -8.287 1.979 1.00 0.00 O ATOM 331 CB ILE A 21 0.269 -7.224 2.625 1.00 0.00 C ATOM 332 CG1 ILE A 21 0.278 -8.690 2.178 1.00 0.00 C ATOM 333 CG2 ILE A 21 -0.435 -6.351 1.592 1.00 0.00 C ATOM 334 CD1 ILE A 21 0.806 -8.885 0.773 1.00 0.00 C ATOM 0 H ILE A 21 0.968 -4.798 2.488 1.00 0.00 H new ATOM 0 HA ILE A 21 2.023 -7.102 3.864 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.287 -7.162 3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.887 -9.270 2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.736 -9.086 2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.442 -6.732 1.419 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.493 -5.327 1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.125 -6.370 0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.785 -9.945 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.183 -8.332 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.831 -8.519 0.715 1.00 0.00 H new ATOM 346 N SER A 22 2.836 -6.441 0.771 1.00 0.00 N ATOM 347 CA SER A 22 3.732 -6.817 -0.312 1.00 0.00 C ATOM 348 C SER A 22 5.143 -7.066 0.210 1.00 0.00 C ATOM 349 O SER A 22 5.889 -7.868 -0.352 1.00 0.00 O ATOM 350 CB SER A 22 3.748 -5.734 -1.389 1.00 0.00 C ATOM 351 OG SER A 22 4.765 -5.979 -2.346 1.00 0.00 O ATOM 0 H SER A 22 2.358 -5.550 0.635 1.00 0.00 H new ATOM 0 HA SER A 22 3.363 -7.744 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.779 -5.697 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.907 -4.760 -0.927 1.00 0.00 H new ATOM 0 HG SER A 22 4.753 -5.272 -3.025 1.00 0.00 H new ATOM 357 N ARG A 23 5.501 -6.387 1.296 1.00 0.00 N ATOM 358 CA ARG A 23 6.819 -6.557 1.893 1.00 0.00 C ATOM 359 C ARG A 23 6.889 -7.884 2.633 1.00 0.00 C ATOM 360 O ARG A 23 7.857 -8.630 2.498 1.00 0.00 O ATOM 361 CB ARG A 23 7.137 -5.403 2.847 1.00 0.00 C ATOM 362 CG ARG A 23 6.762 -4.033 2.304 1.00 0.00 C ATOM 363 CD ARG A 23 7.257 -3.834 0.879 1.00 0.00 C ATOM 364 NE ARG A 23 8.080 -2.634 0.748 1.00 0.00 N ATOM 365 CZ ARG A 23 7.622 -1.397 0.925 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.348 -1.193 1.239 1.00 0.00 N ATOM 367 NH2 ARG A 23 8.438 -0.362 0.787 1.00 0.00 N ATOM 0 H ARG A 23 4.900 -5.718 1.777 1.00 0.00 H new ATOM 0 HA ARG A 23 7.561 -6.555 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.611 -5.567 3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.203 -5.414 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.679 -3.915 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.184 -3.260 2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.835 -4.705 0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.403 -3.763 0.205 1.00 0.00 H new ATOM 0 HE ARG A 23 9.064 -2.751 0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.716 -1.986 1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.002 -0.243 1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.417 -0.513 0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.087 0.586 0.923 1.00 0.00 H new ATOM 381 N VAL A 24 5.845 -8.181 3.400 1.00 0.00 N ATOM 382 CA VAL A 24 5.776 -9.433 4.145 1.00 0.00 C ATOM 383 C VAL A 24 5.968 -10.609 3.204 1.00 0.00 C ATOM 384 O VAL A 24 6.518 -11.644 3.581 1.00 0.00 O ATOM 385 CB VAL A 24 4.430 -9.591 4.878 1.00 0.00 C ATOM 386 CG1 VAL A 24 4.516 -10.693 5.922 1.00 0.00 C ATOM 387 CG2 VAL A 24 4.004 -8.276 5.515 1.00 0.00 C ATOM 0 H VAL A 24 5.036 -7.572 3.522 1.00 0.00 H new ATOM 0 HA VAL A 24 6.572 -9.412 4.890 1.00 0.00 H new ATOM 0 HB VAL A 24 3.673 -9.872 4.146 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.556 -10.790 6.429 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.766 -11.636 5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.288 -10.445 6.651 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.051 -8.411 6.027 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.760 -7.958 6.233 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.896 -7.515 4.742 1.00 0.00 H new ATOM 397 N LEU A 25 5.518 -10.430 1.970 1.00 0.00 N ATOM 398 CA LEU A 25 5.642 -11.461 0.954 1.00 0.00 C ATOM 399 C LEU A 25 7.101 -11.772 0.660 1.00 0.00 C ATOM 400 O LEU A 25 7.416 -12.807 0.073 1.00 0.00 O ATOM 401 CB LEU A 25 4.936 -11.021 -0.330 1.00 0.00 C ATOM 402 CG LEU A 25 3.425 -11.253 -0.353 1.00 0.00 C ATOM 403 CD1 LEU A 25 2.773 -10.414 -1.441 1.00 0.00 C ATOM 404 CD2 LEU A 25 3.116 -12.728 -0.558 1.00 0.00 C ATOM 0 H LEU A 25 5.062 -9.576 1.649 1.00 0.00 H new ATOM 0 HA LEU A 25 5.170 -12.367 1.335 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.127 -9.959 -0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.382 -11.552 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 25 3.014 -10.946 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.698 -10.592 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.966 -9.358 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.188 -10.690 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.036 -12.875 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.540 -13.060 -1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.551 -13.307 0.257 1.00 0.00 H new ATOM 416 N ASP A 26 7.989 -10.872 1.056 1.00 0.00 N ATOM 417 CA ASP A 26 9.405 -11.063 0.812 1.00 0.00 C ATOM 418 C ASP A 26 10.255 -10.329 1.845 1.00 0.00 C ATOM 419 O ASP A 26 11.354 -9.865 1.542 1.00 0.00 O ATOM 420 CB ASP A 26 9.729 -10.582 -0.595 1.00 0.00 C ATOM 421 CG ASP A 26 11.019 -11.170 -1.132 1.00 0.00 C ATOM 422 OD1 ASP A 26 11.270 -12.370 -0.891 1.00 0.00 O ATOM 423 OD2 ASP A 26 11.778 -10.431 -1.793 1.00 0.00 O ATOM 0 H ASP A 26 7.753 -10.008 1.545 1.00 0.00 H new ATOM 0 HA ASP A 26 9.641 -12.123 0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.909 -10.846 -1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.803 -9.494 -0.595 1.00 0.00 H new ATOM 428 N GLU A 27 9.738 -10.228 3.066 1.00 0.00 N ATOM 429 CA GLU A 27 10.450 -9.551 4.143 1.00 0.00 C ATOM 430 C GLU A 27 11.600 -10.410 4.659 1.00 0.00 C ATOM 431 O GLU A 27 12.625 -9.892 5.104 1.00 0.00 O ATOM 432 CB GLU A 27 9.491 -9.220 5.288 1.00 0.00 C ATOM 433 CG GLU A 27 8.845 -7.850 5.163 1.00 0.00 C ATOM 434 CD GLU A 27 9.499 -6.814 6.056 1.00 0.00 C ATOM 435 OE1 GLU A 27 10.745 -6.727 6.050 1.00 0.00 O ATOM 436 OE2 GLU A 27 8.766 -6.089 6.761 1.00 0.00 O ATOM 0 H GLU A 27 8.829 -10.606 3.333 1.00 0.00 H new ATOM 0 HA GLU A 27 10.863 -8.624 3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.710 -9.979 5.327 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.034 -9.272 6.232 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.902 -7.519 4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.787 -7.927 5.416 1.00 0.00 H new