USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot 80:sc= 0.696 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 17.507 4.681 -18.405 1.00 0.00 N ATOM 99 CA PRO A 8 16.632 5.776 -18.929 1.00 0.00 C ATOM 100 C PRO A 8 15.777 6.419 -17.838 1.00 0.00 C ATOM 101 O PRO A 8 15.380 5.761 -16.878 1.00 0.00 O ATOM 102 CB PRO A 8 15.748 5.077 -19.963 1.00 0.00 C ATOM 103 CG PRO A 8 15.696 3.654 -19.532 1.00 0.00 C ATOM 104 CD PRO A 8 17.038 3.358 -18.864 1.00 0.00 C ATOM 0 HA PRO A 8 17.221 6.594 -19.343 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.751 5.517 -19.991 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.166 5.170 -20.966 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.872 3.488 -18.839 1.00 0.00 H new ATOM 0 HG3 PRO A 8 15.533 2.995 -20.385 1.00 0.00 H new ATOM 0 HD2 PRO A 8 16.925 2.663 -18.032 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.741 2.906 -19.563 1.00 0.00 H new ATOM 109 N LEU A 9 15.480 7.705 -18.008 1.00 0.00 N ATOM 110 CA LEU A 9 14.651 8.430 -17.048 1.00 0.00 C ATOM 111 C LEU A 9 13.300 7.743 -16.896 1.00 0.00 C ATOM 112 O LEU A 9 12.667 7.805 -15.844 1.00 0.00 O ATOM 113 CB LEU A 9 14.425 9.855 -17.538 1.00 0.00 C ATOM 114 CG LEU A 9 15.648 10.717 -17.223 1.00 0.00 C ATOM 115 CD1 LEU A 9 16.884 10.117 -17.897 1.00 0.00 C ATOM 116 CD2 LEU A 9 15.419 12.134 -17.750 1.00 0.00 C ATOM 0 H LEU A 9 15.800 8.265 -18.798 1.00 0.00 H new ATOM 0 HA LEU A 9 15.163 8.443 -16.086 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.238 9.854 -18.612 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.540 10.276 -17.061 1.00 0.00 H new ATOM 0 HG LEU A 9 15.802 10.749 -16.144 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.756 10.732 -17.672 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.047 9.106 -17.524 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.731 10.085 -18.976 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.290 12.750 -17.527 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.265 12.101 -18.829 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.539 12.562 -17.271 1.00 0.00 H new ATOM 127 N TRP A 10 12.868 7.101 -17.968 1.00 0.00 N ATOM 128 CA TRP A 10 11.583 6.415 -17.953 1.00 0.00 C ATOM 129 C TRP A 10 11.549 5.478 -16.755 1.00 0.00 C ATOM 130 O TRP A 10 10.549 5.390 -16.043 1.00 0.00 O ATOM 131 CB TRP A 10 11.383 5.620 -19.244 1.00 0.00 C ATOM 132 CG TRP A 10 10.429 6.360 -20.125 1.00 0.00 C ATOM 133 CD1 TRP A 10 10.646 7.592 -20.637 1.00 0.00 C ATOM 134 CD2 TRP A 10 9.114 5.946 -20.596 1.00 0.00 C ATOM 135 NE1 TRP A 10 9.549 7.962 -21.392 1.00 0.00 N ATOM 136 CE2 TRP A 10 8.578 6.980 -21.399 1.00 0.00 C ATOM 137 CE3 TRP A 10 8.341 4.786 -20.409 1.00 0.00 C ATOM 138 CZ2 TRP A 10 7.320 6.869 -21.993 1.00 0.00 C ATOM 139 CZ3 TRP A 10 7.076 4.669 -21.005 1.00 0.00 C ATOM 140 CH2 TRP A 10 6.566 5.708 -21.796 1.00 0.00 C ATOM 0 H TRP A 10 13.378 7.039 -18.849 1.00 0.00 H new ATOM 0 HA TRP A 10 10.779 7.148 -17.879 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.337 5.482 -19.753 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.995 4.627 -19.019 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.532 8.190 -20.482 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.467 8.852 -21.884 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.724 3.979 -19.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.932 7.674 -22.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.492 3.773 -20.853 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.592 5.612 -22.253 1.00 0.00 H new ATOM 150 N VAL A 11 12.645 4.766 -16.565 1.00 0.00 N ATOM 151 CA VAL A 11 12.745 3.806 -15.471 1.00 0.00 C ATOM 152 C VAL A 11 12.323 4.443 -14.149 1.00 0.00 C ATOM 153 O VAL A 11 11.700 3.788 -13.314 1.00 0.00 O ATOM 154 CB VAL A 11 14.183 3.276 -15.364 1.00 0.00 C ATOM 155 CG1 VAL A 11 15.016 4.160 -14.423 1.00 0.00 C ATOM 156 CG2 VAL A 11 14.157 1.848 -14.815 1.00 0.00 C ATOM 0 H VAL A 11 13.478 4.831 -17.150 1.00 0.00 H new ATOM 0 HA VAL A 11 12.072 2.975 -15.682 1.00 0.00 H new ATOM 0 HB VAL A 11 14.635 3.290 -16.356 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.031 3.769 -14.360 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.043 5.179 -14.810 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.565 4.161 -13.431 1.00 0.00 H new ATOM 0 HG21 VAL A 11 15.176 1.469 -14.738 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.694 1.846 -13.828 1.00 0.00 H new ATOM 0 HG23 VAL A 11 13.583 1.210 -15.487 1.00 0.00 H new ATOM 166 N ILE A 12 12.665 5.712 -13.956 1.00 0.00 N ATOM 167 CA ILE A 12 12.305 6.392 -12.716 1.00 0.00 C ATOM 168 C ILE A 12 10.808 6.295 -12.468 1.00 0.00 C ATOM 169 O ILE A 12 10.376 5.979 -11.358 1.00 0.00 O ATOM 170 CB ILE A 12 12.711 7.868 -12.760 1.00 0.00 C ATOM 171 CG1 ILE A 12 14.235 7.978 -12.855 1.00 0.00 C ATOM 172 CG2 ILE A 12 12.227 8.559 -11.482 1.00 0.00 C ATOM 173 CD1 ILE A 12 14.626 9.426 -13.163 1.00 0.00 C ATOM 0 H ILE A 12 13.181 6.282 -14.627 1.00 0.00 H new ATOM 0 HA ILE A 12 12.841 5.900 -11.905 1.00 0.00 H new ATOM 0 HB ILE A 12 12.261 8.346 -13.630 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.692 7.658 -11.919 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.610 7.315 -13.635 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.513 9.611 -11.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.142 8.479 -11.414 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.681 8.080 -10.615 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.711 9.503 -13.230 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.181 9.729 -14.111 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.265 10.078 -12.367 1.00 0.00 H new ATOM 184 N LEU A 13 10.015 6.588 -13.494 1.00 0.00 N ATOM 185 CA LEU A 13 8.570 6.540 -13.330 1.00 0.00 C ATOM 186 C LEU A 13 8.142 5.108 -13.058 1.00 0.00 C ATOM 187 O LEU A 13 7.498 4.834 -12.047 1.00 0.00 O ATOM 188 CB LEU A 13 7.882 7.069 -14.592 1.00 0.00 C ATOM 189 CG LEU A 13 6.379 7.256 -14.338 1.00 0.00 C ATOM 190 CD1 LEU A 13 6.121 8.509 -13.487 1.00 0.00 C ATOM 191 CD2 LEU A 13 5.657 7.405 -15.678 1.00 0.00 C ATOM 0 H LEU A 13 10.339 6.854 -14.424 1.00 0.00 H new ATOM 0 HA LEU A 13 8.279 7.167 -12.488 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.329 8.018 -14.888 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.035 6.373 -15.417 1.00 0.00 H new ATOM 0 HG LEU A 13 6.006 6.384 -13.801 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.050 8.621 -13.320 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.629 8.408 -12.528 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.501 9.388 -14.009 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.589 7.538 -15.503 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.049 8.273 -16.208 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.817 6.510 -16.279 1.00 0.00 H new ATOM 202 N LEU A 14 8.501 4.189 -13.950 1.00 0.00 N ATOM 203 CA LEU A 14 8.146 2.791 -13.770 1.00 0.00 C ATOM 204 C LEU A 14 8.562 2.322 -12.390 1.00 0.00 C ATOM 205 O LEU A 14 7.921 1.454 -11.799 1.00 0.00 O ATOM 206 CB LEU A 14 8.833 1.933 -14.835 1.00 0.00 C ATOM 207 CG LEU A 14 7.904 1.768 -16.038 1.00 0.00 C ATOM 208 CD1 LEU A 14 7.476 3.146 -16.547 1.00 0.00 C ATOM 209 CD2 LEU A 14 8.643 1.024 -17.153 1.00 0.00 C ATOM 0 H LEU A 14 9.033 4.388 -14.797 1.00 0.00 H new ATOM 0 HA LEU A 14 7.066 2.689 -13.871 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.767 2.400 -15.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.087 0.957 -14.422 1.00 0.00 H new ATOM 0 HG LEU A 14 7.023 1.200 -15.740 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.814 3.028 -17.405 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.951 3.680 -15.755 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.357 3.714 -16.845 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.982 0.905 -18.012 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.524 1.594 -17.449 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.950 0.042 -16.793 1.00 0.00 H new ATOM 220 N SER A 15 9.629 2.916 -11.867 1.00 0.00 N ATOM 221 CA SER A 15 10.078 2.539 -10.538 1.00 0.00 C ATOM 222 C SER A 15 9.154 3.184 -9.520 1.00 0.00 C ATOM 223 O SER A 15 8.547 2.504 -8.694 1.00 0.00 O ATOM 224 CB SER A 15 11.515 3.004 -10.310 1.00 0.00 C ATOM 225 OG SER A 15 12.395 2.204 -11.092 1.00 0.00 O ATOM 0 H SER A 15 10.182 3.638 -12.328 1.00 0.00 H new ATOM 0 HA SER A 15 10.053 1.454 -10.433 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.618 4.054 -10.584 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.773 2.924 -9.254 1.00 0.00 H new ATOM 0 HG SER A 15 12.388 2.521 -12.019 1.00 0.00 H new ATOM 230 N ALA A 16 9.045 4.506 -9.591 1.00 0.00 N ATOM 231 CA ALA A 16 8.181 5.236 -8.674 1.00 0.00 C ATOM 232 C ALA A 16 6.771 4.658 -8.711 1.00 0.00 C ATOM 233 O ALA A 16 6.052 4.687 -7.713 1.00 0.00 O ATOM 234 CB ALA A 16 8.139 6.718 -9.054 1.00 0.00 C ATOM 0 H ALA A 16 9.539 5.088 -10.267 1.00 0.00 H new ATOM 0 HA ALA A 16 8.582 5.138 -7.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.490 7.253 -8.361 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.145 7.135 -9.004 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.752 6.823 -10.068 1.00 0.00 H new ATOM 240 N PHE A 17 6.383 4.133 -9.869 1.00 0.00 N ATOM 241 CA PHE A 17 5.055 3.550 -10.021 1.00 0.00 C ATOM 242 C PHE A 17 5.006 2.160 -9.397 1.00 0.00 C ATOM 243 O PHE A 17 4.002 1.772 -8.799 1.00 0.00 O ATOM 244 CB PHE A 17 4.677 3.478 -11.503 1.00 0.00 C ATOM 245 CG PHE A 17 3.884 4.712 -11.867 1.00 0.00 C ATOM 246 CD1 PHE A 17 4.388 5.979 -11.547 1.00 0.00 C ATOM 247 CD2 PHE A 17 2.648 4.593 -12.511 1.00 0.00 C ATOM 248 CE1 PHE A 17 3.654 7.126 -11.871 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.913 5.741 -12.836 1.00 0.00 C ATOM 250 CZ PHE A 17 2.417 7.007 -12.516 1.00 0.00 C ATOM 0 H PHE A 17 6.963 4.099 -10.708 1.00 0.00 H new ATOM 0 HA PHE A 17 4.336 4.186 -9.504 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.574 3.412 -12.118 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.089 2.581 -11.699 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.343 6.071 -11.050 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.260 3.616 -12.758 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.042 8.103 -11.623 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.959 5.649 -13.333 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.852 7.892 -12.767 1.00 0.00 H new ATOM 259 N ALA A 18 6.097 1.414 -9.535 1.00 0.00 N ATOM 260 CA ALA A 18 6.165 0.071 -8.974 1.00 0.00 C ATOM 261 C ALA A 18 6.326 0.138 -7.459 1.00 0.00 C ATOM 262 O ALA A 18 5.696 -0.622 -6.723 1.00 0.00 O ATOM 263 CB ALA A 18 7.341 -0.692 -9.586 1.00 0.00 C ATOM 0 H ALA A 18 6.939 1.714 -10.026 1.00 0.00 H new ATOM 0 HA ALA A 18 5.238 -0.452 -9.207 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.385 -1.695 -9.161 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.208 -0.761 -10.666 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.270 -0.165 -9.368 1.00 0.00 H new ATOM 269 N GLY A 19 7.170 1.059 -7.000 1.00 0.00 N ATOM 270 CA GLY A 19 7.406 1.226 -5.571 1.00 0.00 C ATOM 271 C GLY A 19 6.152 1.745 -4.880 1.00 0.00 C ATOM 272 O GLY A 19 5.792 1.284 -3.798 1.00 0.00 O ATOM 0 H GLY A 19 7.699 1.697 -7.594 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.703 0.274 -5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.230 1.921 -5.411 1.00 0.00 H new ATOM 276 N LEU A 20 5.488 2.704 -5.516 1.00 0.00 N ATOM 277 CA LEU A 20 4.268 3.271 -4.956 1.00 0.00 C ATOM 278 C LEU A 20 3.220 2.179 -4.771 1.00 0.00 C ATOM 279 O LEU A 20 2.450 2.199 -3.812 1.00 0.00 O ATOM 280 CB LEU A 20 3.721 4.359 -5.878 1.00 0.00 C ATOM 281 CG LEU A 20 2.479 4.991 -5.245 1.00 0.00 C ATOM 282 CD1 LEU A 20 2.681 6.503 -5.122 1.00 0.00 C ATOM 283 CD2 LEU A 20 1.260 4.709 -6.126 1.00 0.00 C ATOM 0 H LEU A 20 5.771 3.102 -6.412 1.00 0.00 H new ATOM 0 HA LEU A 20 4.501 3.711 -3.986 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.482 5.121 -6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.470 3.934 -6.850 1.00 0.00 H new ATOM 0 HG LEU A 20 2.319 4.565 -4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.796 6.953 -4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.550 6.704 -4.495 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.841 6.930 -6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.374 5.158 -5.677 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.420 5.135 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.116 3.632 -6.214 1.00 0.00 H new ATOM 294 N LEU A 21 3.204 1.225 -5.696 1.00 0.00 N ATOM 295 CA LEU A 21 2.254 0.121 -5.624 1.00 0.00 C ATOM 296 C LEU A 21 2.676 -0.840 -4.527 1.00 0.00 C ATOM 297 O LEU A 21 1.863 -1.257 -3.700 1.00 0.00 O ATOM 298 CB LEU A 21 2.201 -0.615 -6.965 1.00 0.00 C ATOM 299 CG LEU A 21 0.744 -0.908 -7.329 1.00 0.00 C ATOM 300 CD1 LEU A 21 0.692 -1.670 -8.653 1.00 0.00 C ATOM 301 CD2 LEU A 21 0.102 -1.757 -6.229 1.00 0.00 C ATOM 0 H LEU A 21 3.833 1.194 -6.498 1.00 0.00 H new ATOM 0 HA LEU A 21 1.263 0.516 -5.399 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.667 -0.010 -7.743 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.766 -1.545 -6.904 1.00 0.00 H new ATOM 0 HG LEU A 21 0.200 0.031 -7.427 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.346 -1.879 -8.912 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.148 -1.067 -9.438 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.237 -2.609 -8.554 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.936 -1.965 -6.489 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.647 -2.696 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.137 -1.215 -5.284 1.00 0.00 H new ATOM 312 N LEU A 22 3.960 -1.166 -4.510 1.00 0.00 N ATOM 313 CA LEU A 22 4.495 -2.055 -3.493 1.00 0.00 C ATOM 314 C LEU A 22 4.298 -1.416 -2.127 1.00 0.00 C ATOM 315 O LEU A 22 4.003 -2.095 -1.144 1.00 0.00 O ATOM 316 CB LEU A 22 5.987 -2.294 -3.741 1.00 0.00 C ATOM 317 CG LEU A 22 6.203 -3.707 -4.287 1.00 0.00 C ATOM 318 CD1 LEU A 22 7.614 -3.819 -4.871 1.00 0.00 C ATOM 319 CD2 LEU A 22 6.041 -4.723 -3.154 1.00 0.00 C ATOM 0 H LEU A 22 4.646 -0.830 -5.185 1.00 0.00 H new ATOM 0 HA LEU A 22 3.974 -3.012 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.370 -1.559 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.544 -2.164 -2.813 1.00 0.00 H new ATOM 0 HG LEU A 22 5.469 -3.910 -5.066 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.768 -4.826 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.732 -3.096 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.348 -3.615 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.195 -5.729 -3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.775 -4.519 -2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.037 -4.645 -2.736 1.00 0.00 H new ATOM 330 N LEU A 23 4.455 -0.096 -2.084 1.00 0.00 N ATOM 331 CA LEU A 23 4.282 0.645 -0.838 1.00 0.00 C ATOM 332 C LEU A 23 2.799 0.783 -0.490 1.00 0.00 C ATOM 333 O LEU A 23 2.387 0.544 0.645 1.00 0.00 O ATOM 334 CB LEU A 23 4.905 2.037 -0.975 1.00 0.00 C ATOM 335 CG LEU A 23 4.759 2.793 0.347 1.00 0.00 C ATOM 336 CD1 LEU A 23 6.112 3.379 0.752 1.00 0.00 C ATOM 337 CD2 LEU A 23 3.746 3.925 0.175 1.00 0.00 C ATOM 0 H LEU A 23 4.700 0.479 -2.890 1.00 0.00 H new ATOM 0 HA LEU A 23 4.779 0.095 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.958 1.951 -1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.416 2.589 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 23 4.413 2.108 1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.008 3.918 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.836 2.573 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.458 4.064 -0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.641 4.465 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.093 4.609 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.781 3.509 -0.115 1.00 0.00 H new ATOM 348 N MET A 24 2.020 1.235 -1.466 1.00 0.00 N ATOM 349 CA MET A 24 0.597 1.481 -1.245 1.00 0.00 C ATOM 350 C MET A 24 -0.064 0.308 -0.521 1.00 0.00 C ATOM 351 O MET A 24 -0.751 0.513 0.478 1.00 0.00 O ATOM 352 CB MET A 24 -0.105 1.723 -2.583 1.00 0.00 C ATOM 353 CG MET A 24 0.016 3.201 -2.966 1.00 0.00 C ATOM 354 SD MET A 24 -1.345 4.131 -2.218 1.00 0.00 S ATOM 355 CE MET A 24 -0.655 5.786 -2.458 1.00 0.00 C ATOM 0 H MET A 24 2.345 1.438 -2.411 1.00 0.00 H new ATOM 0 HA MET A 24 0.503 2.366 -0.616 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.341 1.098 -3.357 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.155 1.440 -2.511 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.972 3.599 -2.626 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.008 3.310 -4.050 1.00 0.00 H new ATOM 0 HE1 MET A 24 -1.346 6.529 -2.060 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.299 5.862 -1.936 1.00 0.00 H new ATOM 0 HE3 MET A 24 -0.502 5.966 -3.522 1.00 0.00 H new ATOM 363 N LEU A 25 0.151 -0.916 -0.995 1.00 0.00 N ATOM 364 CA LEU A 25 -0.437 -2.077 -0.330 1.00 0.00 C ATOM 365 C LEU A 25 0.100 -2.174 1.096 1.00 0.00 C ATOM 366 O LEU A 25 -0.595 -2.601 2.016 1.00 0.00 O ATOM 367 CB LEU A 25 -0.097 -3.357 -1.100 1.00 0.00 C ATOM 368 CG LEU A 25 -1.379 -3.972 -1.666 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.025 -5.162 -2.558 1.00 0.00 C ATOM 370 CD2 LEU A 25 -2.270 -4.446 -0.515 1.00 0.00 C ATOM 0 H LEU A 25 0.715 -1.129 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.520 -1.961 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.599 -3.133 -1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.399 -4.069 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.911 -3.223 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.939 -5.599 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.391 -4.826 -3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.492 -5.911 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.183 -4.884 -0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.738 -5.194 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.524 -3.598 0.121 1.00 0.00 H new ATOM 381 N LEU A 26 1.356 -1.774 1.250 1.00 0.00 N ATOM 382 CA LEU A 26 2.015 -1.810 2.551 1.00 0.00 C ATOM 383 C LEU A 26 1.217 -1.000 3.572 1.00 0.00 C ATOM 384 O LEU A 26 0.972 -1.461 4.686 1.00 0.00 O ATOM 385 CB LEU A 26 3.429 -1.235 2.429 1.00 0.00 C ATOM 386 CG LEU A 26 4.357 -1.914 3.437 1.00 0.00 C ATOM 387 CD1 LEU A 26 4.853 -3.243 2.864 1.00 0.00 C ATOM 388 CD2 LEU A 26 5.554 -1.001 3.713 1.00 0.00 C ATOM 0 H LEU A 26 1.939 -1.421 0.491 1.00 0.00 H new ATOM 0 HA LEU A 26 2.071 -2.845 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.806 -1.385 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.410 -0.160 2.606 1.00 0.00 H new ATOM 0 HG LEU A 26 3.815 -2.101 4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.514 -3.725 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.001 -3.892 2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.397 -3.059 1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.219 -1.480 4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.094 -0.818 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.202 -0.053 4.121 1.00 0.00 H new ATOM 399 N ILE A 27 0.785 0.194 3.174 1.00 0.00 N ATOM 400 CA ILE A 27 -0.018 1.033 4.060 1.00 0.00 C ATOM 401 C ILE A 27 -1.459 0.525 4.085 1.00 0.00 C ATOM 402 O ILE A 27 -2.027 0.258 5.143 1.00 0.00 O ATOM 403 CB ILE A 27 0.007 2.486 3.579 1.00 0.00 C ATOM 404 CG1 ILE A 27 1.447 2.902 3.251 1.00 0.00 C ATOM 405 CG2 ILE A 27 -0.550 3.396 4.674 1.00 0.00 C ATOM 406 CD1 ILE A 27 2.373 2.538 4.415 1.00 0.00 C ATOM 0 H ILE A 27 0.974 0.598 2.257 1.00 0.00 H new ATOM 0 HA ILE A 27 0.401 0.986 5.065 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.606 2.577 2.682 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.780 2.404 2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.491 3.975 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.532 4.431 4.331 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.576 3.107 4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.061 3.301 5.572 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.394 2.836 4.175 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.046 3.057 5.316 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.340 1.462 4.584 1.00 0.00 H new ATOM 417 N LEU A 28 -2.043 0.417 2.899 1.00 0.00 N ATOM 418 CA LEU A 28 -3.425 -0.042 2.806 1.00 0.00 C ATOM 419 C LEU A 28 -3.583 -1.306 3.648 1.00 0.00 C ATOM 420 O LEU A 28 -4.506 -1.416 4.453 1.00 0.00 O ATOM 421 CB LEU A 28 -3.814 -0.319 1.349 1.00 0.00 C ATOM 422 CG LEU A 28 -4.798 0.751 0.873 1.00 0.00 C ATOM 423 CD1 LEU A 28 -4.987 0.626 -0.640 1.00 0.00 C ATOM 424 CD2 LEU A 28 -6.145 0.558 1.573 1.00 0.00 C ATOM 0 H LEU A 28 -1.596 0.634 2.008 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.088 0.737 3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.926 -0.318 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.265 -1.308 1.263 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.405 1.739 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.688 1.387 -0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.028 0.764 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.380 -0.363 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.845 1.321 1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.541 -0.429 1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.010 0.644 2.651 1.00 0.00 H new ATOM 435 N ALA A 29 -2.676 -2.262 3.453 1.00 0.00 N ATOM 436 CA ALA A 29 -2.721 -3.516 4.193 1.00 0.00 C ATOM 437 C ALA A 29 -2.683 -3.270 5.699 1.00 0.00 C ATOM 438 O ALA A 29 -3.294 -4.011 6.469 1.00 0.00 O ATOM 439 CB ALA A 29 -1.541 -4.404 3.787 1.00 0.00 C ATOM 0 H ALA A 29 -1.904 -2.190 2.790 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.658 -4.017 3.951 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.581 -5.340 4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.595 -4.615 2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.606 -3.890 4.008 1.00 0.00 H new ATOM 445 N LEU A 30 -1.962 -2.233 6.117 1.00 0.00 N ATOM 446 CA LEU A 30 -1.865 -1.923 7.540 1.00 0.00 C ATOM 447 C LEU A 30 -3.265 -1.836 8.160 1.00 0.00 C ATOM 448 O LEU A 30 -3.491 -2.299 9.278 1.00 0.00 O ATOM 449 CB LEU A 30 -1.050 -0.626 7.752 1.00 0.00 C ATOM 450 CG LEU A 30 -1.923 0.548 8.226 1.00 0.00 C ATOM 451 CD1 LEU A 30 -2.349 0.349 9.686 1.00 0.00 C ATOM 452 CD2 LEU A 30 -1.104 1.834 8.127 1.00 0.00 C ATOM 0 H LEU A 30 -1.445 -1.603 5.503 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.333 -2.726 8.050 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.265 -0.810 8.485 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.557 -0.354 6.819 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.814 0.604 7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.966 1.190 10.003 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.921 -0.575 9.775 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.463 0.290 10.319 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.709 2.677 8.460 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.219 1.751 8.758 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.799 1.992 7.093 1.00 0.00 H new ATOM 463 N TRP A 31 -4.191 -1.222 7.434 1.00 0.00 N ATOM 464 CA TRP A 31 -5.558 -1.053 7.919 1.00 0.00 C ATOM 465 C TRP A 31 -6.206 -2.384 8.289 1.00 0.00 C ATOM 466 O TRP A 31 -6.987 -2.454 9.240 1.00 0.00 O ATOM 467 CB TRP A 31 -6.406 -0.334 6.868 1.00 0.00 C ATOM 468 CG TRP A 31 -6.840 0.988 7.415 1.00 0.00 C ATOM 469 CD1 TRP A 31 -6.007 2.008 7.728 1.00 0.00 C ATOM 470 CD2 TRP A 31 -8.187 1.448 7.727 1.00 0.00 C ATOM 471 NE1 TRP A 31 -6.758 3.063 8.213 1.00 0.00 N ATOM 472 CE2 TRP A 31 -8.107 2.767 8.231 1.00 0.00 C ATOM 473 CE3 TRP A 31 -9.458 0.853 7.621 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -9.247 3.472 8.618 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -10.606 1.560 8.009 1.00 0.00 C ATOM 476 CH2 TRP A 31 -10.502 2.867 8.507 1.00 0.00 C ATOM 0 H TRP A 31 -4.022 -0.832 6.507 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.508 -0.449 8.825 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.831 -0.192 5.953 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.275 -0.938 6.608 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.933 1.999 7.617 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.364 3.952 8.520 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -9.550 -0.153 7.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -9.160 4.478 9.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -11.577 1.094 7.924 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -11.390 3.405 8.804 1.00 0.00 H new ATOM 486 N LYS A 32 -5.888 -3.437 7.548 1.00 0.00 N ATOM 487 CA LYS A 32 -6.465 -4.747 7.840 1.00 0.00 C ATOM 488 C LYS A 32 -5.865 -5.318 9.124 1.00 0.00 C ATOM 489 O LYS A 32 -6.582 -5.785 10.008 1.00 0.00 O ATOM 490 CB LYS A 32 -6.195 -5.706 6.682 1.00 0.00 C ATOM 491 CG LYS A 32 -7.356 -5.649 5.688 1.00 0.00 C ATOM 492 CD LYS A 32 -6.880 -6.137 4.318 1.00 0.00 C ATOM 493 CE LYS A 32 -6.253 -7.525 4.459 1.00 0.00 C ATOM 494 NZ LYS A 32 -6.164 -8.170 3.117 1.00 0.00 N ATOM 0 H LYS A 32 -5.247 -3.415 6.755 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.541 -4.630 7.971 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.263 -5.438 6.184 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.075 -6.722 7.058 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.181 -6.269 6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.733 -4.629 5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.718 -6.174 3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.153 -5.438 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.260 -7.444 4.902 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.852 -8.140 5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.738 -9.114 3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.117 -8.260 2.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.575 -7.586 2.490 1.00 0.00 H new ATOM 504 N ILE A 33 -4.543 -5.282 9.204 1.00 0.00 N ATOM 505 CA ILE A 33 -3.851 -5.807 10.374 1.00 0.00 C ATOM 506 C ILE A 33 -3.949 -4.818 11.531 1.00 0.00 C ATOM 507 O ILE A 33 -3.328 -5.006 12.577 1.00 0.00 O ATOM 508 CB ILE A 33 -2.386 -6.111 10.055 1.00 0.00 C ATOM 509 CG1 ILE A 33 -1.758 -4.927 9.333 1.00 0.00 C ATOM 510 CG2 ILE A 33 -2.308 -7.349 9.160 1.00 0.00 C ATOM 511 CD1 ILE A 33 -0.236 -5.093 9.317 1.00 0.00 C ATOM 0 H ILE A 33 -3.933 -4.899 8.482 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.333 -6.740 10.665 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.846 -6.294 10.984 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.139 -4.864 8.314 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.029 -3.997 9.832 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.265 -7.568 8.931 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.752 -8.200 9.676 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.851 -7.163 8.234 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.217 -4.247 8.801 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.136 -5.135 10.341 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.024 -6.016 8.798 1.00 0.00 H new ATOM 522 N GLY A 34 -4.744 -3.771 11.329 1.00 0.00 N ATOM 523 CA GLY A 34 -4.941 -2.749 12.351 1.00 0.00 C ATOM 524 C GLY A 34 -6.423 -2.603 12.689 1.00 0.00 C ATOM 525 O GLY A 34 -6.846 -2.891 13.808 1.00 0.00 O ATOM 0 H GLY A 34 -5.262 -3.608 10.466 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.382 -3.013 13.249 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.547 -1.795 11.999 1.00 0.00 H new