USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 312 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -112:sc= -0.543 (180deg=-2.58!) USER MOD Single : A 18 LYS NZ :NH3+ -111:sc= -0.0993 (180deg=-0.334) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.155 X(o=-0.15,f=-0.0027) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.62) USER MOD Single : A 29 GLN : amide:sc=-0.00312 X(o=-0.0031,f=-0.32) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.651 USER MOD Single : A 35 GLN : amide:sc= -0.0528 K(o=-0.053,f=-1.6!) USER MOD Single : A 38 LYS NZ :NH3+ 150:sc= 0.41 (180deg=0.0779) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 1.206 -0.390 -6.974 1.00 42.52 N ATOM 57 CA ALA A 5 2.217 -0.207 -8.009 1.00 20.45 C ATOM 58 C ALA A 5 1.882 -1.022 -9.253 1.00 54.14 C ATOM 59 O ALA A 5 2.117 -0.581 -10.379 1.00 22.24 O ATOM 60 CB ALA A 5 3.590 -0.592 -7.478 1.00 62.01 C ATOM 0 HA ALA A 5 2.229 0.846 -8.289 1.00 20.45 H new ATOM 0 HB1 ALA A 5 4.335 -0.451 -8.261 1.00 62.01 H new ATOM 0 HB2 ALA A 5 3.838 0.036 -6.622 1.00 62.01 H new ATOM 0 HB3 ALA A 5 3.581 -1.638 -7.170 1.00 62.01 H new ATOM 66 N LYS A 6 1.331 -2.213 -9.045 1.00 13.12 N ATOM 67 CA LYS A 6 0.962 -3.090 -10.150 1.00 11.14 C ATOM 68 C LYS A 6 -0.120 -2.450 -11.014 1.00 31.50 C ATOM 69 O LYS A 6 -0.243 -2.757 -12.201 1.00 4.22 O ATOM 70 CB LYS A 6 0.473 -4.438 -9.616 1.00 72.31 C ATOM 71 CG LYS A 6 1.455 -5.112 -8.674 1.00 21.12 C ATOM 72 CD LYS A 6 2.606 -5.751 -9.432 1.00 62.51 C ATOM 73 CE LYS A 6 2.146 -6.966 -10.224 1.00 31.15 C ATOM 74 NZ LYS A 6 3.259 -7.926 -10.464 1.00 12.13 N ATOM 0 H LYS A 6 1.130 -2.593 -8.120 1.00 13.12 H new ATOM 0 HA LYS A 6 1.847 -3.250 -10.766 1.00 11.14 H new ATOM 0 HB2 LYS A 6 -0.474 -4.291 -9.096 1.00 72.31 H new ATOM 0 HB3 LYS A 6 0.275 -5.102 -10.457 1.00 72.31 H new ATOM 0 HG2 LYS A 6 1.845 -4.379 -7.968 1.00 21.12 H new ATOM 0 HG3 LYS A 6 0.937 -5.872 -8.090 1.00 21.12 H new ATOM 0 HD2 LYS A 6 3.047 -5.020 -10.109 1.00 62.51 H new ATOM 0 HD3 LYS A 6 3.386 -6.047 -8.730 1.00 62.51 H new ATOM 0 HE2 LYS A 6 1.343 -7.468 -9.684 1.00 31.15 H new ATOM 0 HE3 LYS A 6 1.734 -6.642 -11.180 1.00 31.15 H new ATOM 0 HZ1 LYS A 6 2.905 -8.740 -11.006 1.00 12.13 H new ATOM 0 HZ2 LYS A 6 4.015 -7.454 -11.001 1.00 12.13 H new ATOM 0 HZ3 LYS A 6 3.636 -8.255 -9.552 1.00 12.13 H new ATOM 88 N LEU A 7 -0.902 -1.560 -10.413 1.00 22.41 N ATOM 89 CA LEU A 7 -1.973 -0.876 -11.128 1.00 71.05 C ATOM 90 C LEU A 7 -1.497 0.470 -11.664 1.00 44.24 C ATOM 91 O LEU A 7 -1.724 0.803 -12.828 1.00 22.13 O ATOM 92 CB LEU A 7 -3.179 -0.674 -10.210 1.00 32.15 C ATOM 93 CG LEU A 7 -3.466 -1.805 -9.221 1.00 12.43 C ATOM 94 CD1 LEU A 7 -4.497 -1.365 -8.192 1.00 63.21 C ATOM 95 CD2 LEU A 7 -3.941 -3.049 -9.956 1.00 55.15 C ATOM 0 H LEU A 7 -0.814 -1.295 -9.432 1.00 22.41 H new ATOM 0 HA LEU A 7 -2.268 -1.499 -11.972 1.00 71.05 H new ATOM 0 HB2 LEU A 7 -3.031 0.247 -9.645 1.00 32.15 H new ATOM 0 HB3 LEU A 7 -4.063 -0.528 -10.831 1.00 32.15 H new ATOM 0 HG LEU A 7 -2.541 -2.048 -8.698 1.00 12.43 H new ATOM 0 HD11 LEU A 7 -4.689 -2.182 -7.497 1.00 63.21 H new ATOM 0 HD12 LEU A 7 -4.118 -0.503 -7.643 1.00 63.21 H new ATOM 0 HD13 LEU A 7 -5.424 -1.094 -8.698 1.00 63.21 H new ATOM 0 HD21 LEU A 7 -4.140 -3.843 -9.236 1.00 55.15 H new ATOM 0 HD22 LEU A 7 -4.854 -2.820 -10.506 1.00 55.15 H new ATOM 0 HD23 LEU A 7 -3.170 -3.376 -10.653 1.00 55.15 H new ATOM 107 N VAL A 8 -0.833 1.241 -10.808 1.00 64.35 N ATOM 108 CA VAL A 8 -0.321 2.550 -11.196 1.00 63.54 C ATOM 109 C VAL A 8 0.788 2.420 -12.235 1.00 1.22 C ATOM 110 O VAL A 8 1.093 3.371 -12.954 1.00 1.33 O ATOM 111 CB VAL A 8 0.219 3.325 -9.980 1.00 34.45 C ATOM 112 CG1 VAL A 8 0.724 4.696 -10.401 1.00 24.21 C ATOM 113 CG2 VAL A 8 -0.855 3.449 -8.909 1.00 52.12 C ATOM 0 H VAL A 8 -0.637 0.981 -9.841 1.00 64.35 H new ATOM 0 HA VAL A 8 -1.157 3.102 -11.627 1.00 63.54 H new ATOM 0 HB VAL A 8 1.058 2.770 -9.560 1.00 34.45 H new ATOM 0 HG11 VAL A 8 1.102 5.229 -9.528 1.00 24.21 H new ATOM 0 HG12 VAL A 8 1.526 4.580 -11.130 1.00 24.21 H new ATOM 0 HG13 VAL A 8 -0.093 5.263 -10.847 1.00 24.21 H new ATOM 0 HG21 VAL A 8 -0.457 3.999 -8.057 1.00 52.12 H new ATOM 0 HG22 VAL A 8 -1.715 3.982 -9.316 1.00 52.12 H new ATOM 0 HG23 VAL A 8 -1.164 2.455 -8.587 1.00 52.12 H new ATOM 123 N ALA A 9 1.388 1.236 -12.308 1.00 14.41 N ATOM 124 CA ALA A 9 2.461 0.981 -13.260 1.00 42.43 C ATOM 125 C ALA A 9 2.019 1.299 -14.685 1.00 15.14 C ATOM 126 O ALA A 9 2.842 1.600 -15.549 1.00 73.13 O ATOM 127 CB ALA A 9 2.924 -0.465 -13.160 1.00 14.35 C ATOM 0 H ALA A 9 1.149 0.439 -11.719 1.00 14.41 H new ATOM 0 HA ALA A 9 3.296 1.636 -13.011 1.00 42.43 H new ATOM 0 HB1 ALA A 9 3.726 -0.641 -13.877 1.00 14.35 H new ATOM 0 HB2 ALA A 9 3.289 -0.661 -12.152 1.00 14.35 H new ATOM 0 HB3 ALA A 9 2.089 -1.130 -13.379 1.00 14.35 H new ATOM 133 N LYS A 10 0.713 1.230 -14.923 1.00 22.12 N ATOM 134 CA LYS A 10 0.160 1.511 -16.242 1.00 72.43 C ATOM 135 C LYS A 10 -0.787 2.706 -16.192 1.00 63.33 C ATOM 136 O LYS A 10 -0.772 3.559 -17.080 1.00 13.25 O ATOM 137 CB LYS A 10 -0.579 0.283 -16.780 1.00 15.14 C ATOM 138 CG LYS A 10 0.251 -0.988 -16.751 1.00 22.23 C ATOM 139 CD LYS A 10 1.295 -0.998 -17.855 1.00 55.23 C ATOM 140 CE LYS A 10 0.672 -1.314 -19.207 1.00 4.22 C ATOM 141 NZ LYS A 10 1.700 -1.695 -20.215 1.00 10.01 N ATOM 0 H LYS A 10 0.018 0.982 -14.219 1.00 22.12 H new ATOM 0 HA LYS A 10 0.986 1.752 -16.911 1.00 72.43 H new ATOM 0 HB2 LYS A 10 -1.485 0.129 -16.194 1.00 15.14 H new ATOM 0 HB3 LYS A 10 -0.893 0.479 -17.805 1.00 15.14 H new ATOM 0 HG2 LYS A 10 0.743 -1.080 -15.783 1.00 22.23 H new ATOM 0 HG3 LYS A 10 -0.403 -1.853 -16.860 1.00 22.23 H new ATOM 0 HD2 LYS A 10 1.790 -0.028 -17.899 1.00 55.23 H new ATOM 0 HD3 LYS A 10 2.063 -1.737 -17.625 1.00 55.23 H new ATOM 0 HE2 LYS A 10 -0.046 -2.127 -19.095 1.00 4.22 H new ATOM 0 HE3 LYS A 10 0.118 -0.446 -19.564 1.00 4.22 H new ATOM 0 HZ1 LYS A 10 1.236 -1.903 -21.122 1.00 10.01 H new ATOM 0 HZ2 LYS A 10 2.371 -0.910 -20.341 1.00 10.01 H new ATOM 0 HZ3 LYS A 10 2.212 -2.539 -19.887 1.00 10.01 H new ATOM 155 N PHE A 11 -1.608 2.761 -15.149 1.00 4.33 N ATOM 156 CA PHE A 11 -2.561 3.853 -14.983 1.00 24.40 C ATOM 157 C PHE A 11 -1.837 5.174 -14.740 1.00 14.03 C ATOM 158 O PHE A 11 -1.828 6.056 -15.597 1.00 51.21 O ATOM 159 CB PHE A 11 -3.510 3.556 -13.820 1.00 53.44 C ATOM 160 CG PHE A 11 -4.312 2.300 -14.007 1.00 11.15 C ATOM 161 CD1 PHE A 11 -4.829 1.970 -15.249 1.00 30.01 C ATOM 162 CD2 PHE A 11 -4.549 1.449 -12.939 1.00 13.42 C ATOM 163 CE1 PHE A 11 -5.567 0.814 -15.424 1.00 0.43 C ATOM 164 CE2 PHE A 11 -5.286 0.292 -13.108 1.00 11.43 C ATOM 165 CZ PHE A 11 -5.797 -0.025 -14.351 1.00 44.13 C ATOM 0 H PHE A 11 -1.633 2.063 -14.406 1.00 4.33 H new ATOM 0 HA PHE A 11 -3.140 3.941 -15.902 1.00 24.40 H new ATOM 0 HB2 PHE A 11 -2.931 3.474 -12.900 1.00 53.44 H new ATOM 0 HB3 PHE A 11 -4.191 4.397 -13.694 1.00 53.44 H new ATOM 0 HD1 PHE A 11 -4.654 2.624 -16.091 1.00 30.01 H new ATOM 0 HD2 PHE A 11 -4.153 1.693 -11.964 1.00 13.42 H new ATOM 0 HE1 PHE A 11 -5.963 0.567 -16.398 1.00 0.43 H new ATOM 0 HE2 PHE A 11 -5.462 -0.364 -12.268 1.00 11.43 H new ATOM 0 HZ PHE A 11 -6.375 -0.927 -14.484 1.00 44.13 H new ATOM 175 N GLY A 12 -1.232 5.303 -13.563 1.00 32.22 N ATOM 176 CA GLY A 12 -0.515 6.519 -13.226 1.00 54.04 C ATOM 177 C GLY A 12 -1.057 7.185 -11.977 1.00 32.51 C ATOM 178 O GLY A 12 -2.068 6.752 -11.424 1.00 31.53 O ATOM 0 H GLY A 12 -1.226 4.587 -12.837 1.00 32.22 H new ATOM 0 HA2 GLY A 12 0.540 6.287 -13.081 1.00 54.04 H new ATOM 0 HA3 GLY A 12 -0.576 7.216 -14.061 1.00 54.04 H new ATOM 182 N TRP A 13 -0.383 8.238 -11.530 1.00 53.25 N ATOM 183 CA TRP A 13 -0.803 8.964 -10.337 1.00 25.44 C ATOM 184 C TRP A 13 -2.120 9.693 -10.577 1.00 62.32 C ATOM 185 O TRP A 13 -3.081 9.554 -9.820 1.00 4.52 O ATOM 186 CB TRP A 13 0.278 9.961 -9.916 1.00 15.45 C ATOM 187 CG TRP A 13 1.668 9.502 -10.236 1.00 12.14 C ATOM 188 CD1 TRP A 13 2.565 10.119 -11.060 1.00 24.13 C ATOM 189 CD2 TRP A 13 2.318 8.327 -9.739 1.00 11.33 C ATOM 190 NE1 TRP A 13 3.734 9.398 -11.105 1.00 43.10 N ATOM 191 CE2 TRP A 13 3.608 8.295 -10.303 1.00 4.24 C ATOM 192 CE3 TRP A 13 1.937 7.301 -8.871 1.00 35.42 C ATOM 193 CZ2 TRP A 13 4.516 7.276 -10.026 1.00 72.05 C ATOM 194 CZ3 TRP A 13 2.838 6.290 -8.598 1.00 62.40 C ATOM 195 CH2 TRP A 13 4.116 6.284 -9.173 1.00 72.55 C ATOM 0 H TRP A 13 0.457 8.608 -11.975 1.00 53.25 H new ATOM 0 HA TRP A 13 -0.953 8.240 -9.536 1.00 25.44 H new ATOM 0 HB2 TRP A 13 0.095 10.915 -10.411 1.00 15.45 H new ATOM 0 HB3 TRP A 13 0.200 10.139 -8.843 1.00 15.45 H new ATOM 0 HD1 TRP A 13 2.383 11.038 -11.597 1.00 24.13 H new ATOM 0 HE1 TRP A 13 4.562 9.644 -11.648 1.00 43.10 H new ATOM 0 HE3 TRP A 13 0.955 7.298 -8.421 1.00 35.42 H new ATOM 0 HZ2 TRP A 13 5.501 7.269 -10.469 1.00 72.05 H new ATOM 0 HZ3 TRP A 13 2.553 5.491 -7.930 1.00 62.40 H new ATOM 0 HH2 TRP A 13 4.798 5.481 -8.938 1.00 72.55 H new ATOM 206 N PRO A 14 -2.169 10.488 -11.656 1.00 43.11 N ATOM 207 CA PRO A 14 -3.364 11.254 -12.021 1.00 50.22 C ATOM 208 C PRO A 14 -4.499 10.360 -12.508 1.00 14.04 C ATOM 209 O PRO A 14 -5.623 10.821 -12.709 1.00 32.21 O ATOM 210 CB PRO A 14 -2.873 12.159 -13.154 1.00 71.01 C ATOM 211 CG PRO A 14 -1.713 11.433 -13.743 1.00 1.22 C ATOM 212 CD PRO A 14 -1.061 10.701 -12.603 1.00 31.51 C ATOM 0 HA PRO A 14 -3.775 11.798 -11.170 1.00 50.22 H new ATOM 0 HB2 PRO A 14 -3.655 12.324 -13.896 1.00 71.01 H new ATOM 0 HB3 PRO A 14 -2.578 13.139 -12.778 1.00 71.01 H new ATOM 0 HG2 PRO A 14 -2.039 10.738 -14.517 1.00 1.22 H new ATOM 0 HG3 PRO A 14 -1.015 12.127 -14.211 1.00 1.22 H new ATOM 0 HD2 PRO A 14 -0.624 9.757 -12.929 1.00 31.51 H new ATOM 0 HD3 PRO A 14 -0.258 11.287 -12.156 1.00 31.51 H new ATOM 220 N PHE A 15 -4.199 9.079 -12.694 1.00 51.03 N ATOM 221 CA PHE A 15 -5.195 8.120 -13.158 1.00 30.02 C ATOM 222 C PHE A 15 -5.697 7.257 -12.004 1.00 71.20 C ATOM 223 O PHE A 15 -6.857 6.845 -11.983 1.00 32.44 O ATOM 224 CB PHE A 15 -4.606 7.232 -14.256 1.00 33.53 C ATOM 225 CG PHE A 15 -5.626 6.748 -15.247 1.00 11.41 C ATOM 226 CD1 PHE A 15 -6.392 5.625 -14.981 1.00 63.43 C ATOM 227 CD2 PHE A 15 -5.819 7.418 -16.445 1.00 24.22 C ATOM 228 CE1 PHE A 15 -7.331 5.177 -15.891 1.00 52.52 C ATOM 229 CE2 PHE A 15 -6.757 6.976 -17.358 1.00 62.32 C ATOM 230 CZ PHE A 15 -7.513 5.853 -17.082 1.00 12.53 C ATOM 0 H PHE A 15 -3.274 8.681 -12.531 1.00 51.03 H new ATOM 0 HA PHE A 15 -6.038 8.677 -13.565 1.00 30.02 H new ATOM 0 HB2 PHE A 15 -3.832 7.788 -14.785 1.00 33.53 H new ATOM 0 HB3 PHE A 15 -4.122 6.371 -13.795 1.00 33.53 H new ATOM 0 HD1 PHE A 15 -6.254 5.093 -14.051 1.00 63.43 H new ATOM 0 HD2 PHE A 15 -5.230 8.295 -16.667 1.00 24.22 H new ATOM 0 HE1 PHE A 15 -7.922 4.300 -15.671 1.00 52.52 H new ATOM 0 HE2 PHE A 15 -6.899 7.508 -18.287 1.00 62.32 H new ATOM 0 HZ PHE A 15 -8.245 5.504 -17.796 1.00 12.53 H new ATOM 240 N ILE A 16 -4.815 6.987 -11.047 1.00 51.35 N ATOM 241 CA ILE A 16 -5.168 6.174 -9.891 1.00 34.04 C ATOM 242 C ILE A 16 -5.884 7.006 -8.832 1.00 32.22 C ATOM 243 O ILE A 16 -6.714 6.494 -8.080 1.00 22.32 O ATOM 244 CB ILE A 16 -3.924 5.522 -9.260 1.00 21.40 C ATOM 245 CG1 ILE A 16 -4.339 4.456 -8.243 1.00 55.43 C ATOM 246 CG2 ILE A 16 -3.049 6.577 -8.601 1.00 43.43 C ATOM 247 CD1 ILE A 16 -4.267 3.045 -8.783 1.00 1.11 C ATOM 0 H ILE A 16 -3.851 7.320 -11.050 1.00 51.35 H new ATOM 0 HA ILE A 16 -5.837 5.391 -10.249 1.00 34.04 H new ATOM 0 HB ILE A 16 -3.347 5.040 -10.049 1.00 21.40 H new ATOM 0 HG12 ILE A 16 -3.697 4.534 -7.365 1.00 55.43 H new ATOM 0 HG13 ILE A 16 -5.358 4.658 -7.912 1.00 55.43 H new ATOM 0 HG21 ILE A 16 -2.174 6.100 -8.160 1.00 43.43 H new ATOM 0 HG22 ILE A 16 -2.728 7.303 -9.349 1.00 43.43 H new ATOM 0 HG23 ILE A 16 -3.617 7.086 -7.822 1.00 43.43 H new ATOM 0 HD11 ILE A 16 -4.575 2.343 -8.008 1.00 1.11 H new ATOM 0 HD12 ILE A 16 -4.930 2.950 -9.643 1.00 1.11 H new ATOM 0 HD13 ILE A 16 -3.244 2.824 -9.088 1.00 1.11 H new ATOM 259 N LYS A 17 -5.559 8.293 -8.779 1.00 52.02 N ATOM 260 CA LYS A 17 -6.172 9.199 -7.815 1.00 75.31 C ATOM 261 C LYS A 17 -7.616 9.507 -8.200 1.00 42.33 C ATOM 262 O LYS A 17 -8.412 9.943 -7.368 1.00 41.12 O ATOM 263 CB LYS A 17 -5.369 10.498 -7.722 1.00 52.15 C ATOM 264 CG LYS A 17 -5.551 11.412 -8.922 1.00 3.11 C ATOM 265 CD LYS A 17 -4.601 12.597 -8.869 1.00 12.35 C ATOM 266 CE LYS A 17 -5.039 13.615 -7.827 1.00 4.44 C ATOM 267 NZ LYS A 17 -4.572 13.247 -6.461 1.00 52.12 N ATOM 0 H LYS A 17 -4.874 8.733 -9.393 1.00 52.02 H new ATOM 0 HA LYS A 17 -6.171 8.709 -6.842 1.00 75.31 H new ATOM 0 HB2 LYS A 17 -5.664 11.034 -6.820 1.00 52.15 H new ATOM 0 HB3 LYS A 17 -4.312 10.255 -7.618 1.00 52.15 H new ATOM 0 HG2 LYS A 17 -5.380 10.848 -9.839 1.00 3.11 H new ATOM 0 HG3 LYS A 17 -6.580 11.770 -8.955 1.00 3.11 H new ATOM 0 HD2 LYS A 17 -3.595 12.248 -8.638 1.00 12.35 H new ATOM 0 HD3 LYS A 17 -4.556 13.073 -9.848 1.00 12.35 H new ATOM 0 HE2 LYS A 17 -4.648 14.597 -8.092 1.00 4.44 H new ATOM 0 HE3 LYS A 17 -6.126 13.693 -7.830 1.00 4.44 H new ATOM 0 HZ1 LYS A 17 -5.390 12.994 -5.871 1.00 52.12 H new ATOM 0 HZ2 LYS A 17 -3.925 12.435 -6.522 1.00 52.12 H new ATOM 0 HZ3 LYS A 17 -4.075 14.055 -6.035 1.00 52.12 H new ATOM 281 N LYS A 18 -7.948 9.277 -9.466 1.00 44.42 N ATOM 282 CA LYS A 18 -9.296 9.528 -9.962 1.00 23.21 C ATOM 283 C LYS A 18 -10.269 8.471 -9.450 1.00 21.24 C ATOM 284 O LYS A 18 -11.444 8.755 -9.216 1.00 42.45 O ATOM 285 CB LYS A 18 -9.304 9.545 -11.492 1.00 63.31 C ATOM 286 CG LYS A 18 -8.920 10.888 -12.088 1.00 2.35 C ATOM 287 CD LYS A 18 -10.144 11.673 -12.528 1.00 41.13 C ATOM 288 CE LYS A 18 -10.976 12.124 -11.337 1.00 65.03 C ATOM 289 NZ LYS A 18 -10.218 13.051 -10.451 1.00 74.12 N ATOM 0 H LYS A 18 -7.301 8.917 -10.168 1.00 44.42 H new ATOM 0 HA LYS A 18 -9.617 10.502 -9.592 1.00 23.21 H new ATOM 0 HB2 LYS A 18 -8.615 8.784 -11.859 1.00 63.31 H new ATOM 0 HB3 LYS A 18 -10.298 9.272 -11.845 1.00 63.31 H new ATOM 0 HG2 LYS A 18 -8.360 11.467 -11.353 1.00 2.35 H new ATOM 0 HG3 LYS A 18 -8.260 10.733 -12.941 1.00 2.35 H new ATOM 0 HD2 LYS A 18 -9.831 12.543 -13.105 1.00 41.13 H new ATOM 0 HD3 LYS A 18 -10.755 11.057 -13.187 1.00 41.13 H new ATOM 0 HE2 LYS A 18 -11.880 12.619 -11.692 1.00 65.03 H new ATOM 0 HE3 LYS A 18 -11.293 11.252 -10.765 1.00 65.03 H new ATOM 0 HZ1 LYS A 18 -10.013 12.578 -9.548 1.00 74.12 H new ATOM 0 HZ2 LYS A 18 -9.325 13.319 -10.912 1.00 74.12 H new ATOM 0 HZ3 LYS A 18 -10.786 13.904 -10.274 1.00 74.12 H new ATOM 303 N PHE A 19 -9.772 7.251 -9.275 1.00 71.31 N ATOM 304 CA PHE A 19 -10.598 6.151 -8.790 1.00 1.24 C ATOM 305 C PHE A 19 -9.936 5.456 -7.603 1.00 41.43 C ATOM 306 O PHE A 19 -10.130 4.261 -7.383 1.00 63.40 O ATOM 307 CB PHE A 19 -10.850 5.141 -9.911 1.00 12.11 C ATOM 308 CG PHE A 19 -11.823 5.626 -10.947 1.00 53.20 C ATOM 309 CD1 PHE A 19 -11.407 6.463 -11.970 1.00 62.40 C ATOM 310 CD2 PHE A 19 -13.155 5.246 -10.898 1.00 1.24 C ATOM 311 CE1 PHE A 19 -12.300 6.911 -12.925 1.00 63.44 C ATOM 312 CE2 PHE A 19 -14.052 5.691 -11.850 1.00 71.42 C ATOM 313 CZ PHE A 19 -13.624 6.525 -12.865 1.00 34.24 C ATOM 0 H PHE A 19 -8.801 6.999 -9.462 1.00 71.31 H new ATOM 0 HA PHE A 19 -11.552 6.564 -8.461 1.00 1.24 H new ATOM 0 HB2 PHE A 19 -9.903 4.905 -10.396 1.00 12.11 H new ATOM 0 HB3 PHE A 19 -11.226 4.214 -9.477 1.00 12.11 H new ATOM 0 HD1 PHE A 19 -10.373 6.769 -12.022 1.00 62.40 H new ATOM 0 HD2 PHE A 19 -13.496 4.595 -10.107 1.00 1.24 H new ATOM 0 HE1 PHE A 19 -11.962 7.562 -13.717 1.00 63.44 H new ATOM 0 HE2 PHE A 19 -15.087 5.387 -11.801 1.00 71.42 H new ATOM 0 HZ PHE A 19 -14.324 6.874 -13.610 1.00 34.24 H new ATOM 323 N TYR A 20 -9.154 6.214 -6.843 1.00 43.30 N ATOM 324 CA TYR A 20 -8.460 5.672 -5.681 1.00 30.02 C ATOM 325 C TYR A 20 -9.454 5.163 -4.641 1.00 51.14 C ATOM 326 O TYR A 20 -9.156 4.247 -3.875 1.00 5.12 O ATOM 327 CB TYR A 20 -7.554 6.736 -5.059 1.00 15.24 C ATOM 328 CG TYR A 20 -6.712 6.220 -3.914 1.00 11.42 C ATOM 329 CD1 TYR A 20 -5.494 5.594 -4.148 1.00 53.14 C ATOM 330 CD2 TYR A 20 -7.134 6.360 -2.597 1.00 42.52 C ATOM 331 CE1 TYR A 20 -4.722 5.121 -3.105 1.00 60.35 C ATOM 332 CE2 TYR A 20 -6.367 5.891 -1.548 1.00 13.51 C ATOM 333 CZ TYR A 20 -5.163 5.272 -1.807 1.00 65.02 C ATOM 334 OH TYR A 20 -4.395 4.803 -0.765 1.00 54.15 O ATOM 0 H TYR A 20 -8.985 7.206 -7.011 1.00 43.30 H new ATOM 0 HA TYR A 20 -7.848 4.833 -6.014 1.00 30.02 H new ATOM 0 HB2 TYR A 20 -6.897 7.137 -5.830 1.00 15.24 H new ATOM 0 HB3 TYR A 20 -8.169 7.562 -4.703 1.00 15.24 H new ATOM 0 HD1 TYR A 20 -5.145 5.475 -5.163 1.00 53.14 H new ATOM 0 HD2 TYR A 20 -8.077 6.844 -2.390 1.00 42.52 H new ATOM 0 HE1 TYR A 20 -3.778 4.636 -3.305 1.00 60.35 H new ATOM 0 HE2 TYR A 20 -6.709 6.009 -0.530 1.00 13.51 H new ATOM 0 HH TYR A 20 -4.847 4.989 0.084 1.00 54.15 H new ATOM 344 N LYS A 21 -10.639 5.764 -4.622 1.00 71.10 N ATOM 345 CA LYS A 21 -11.681 5.373 -3.679 1.00 65.45 C ATOM 346 C LYS A 21 -12.179 3.961 -3.974 1.00 42.42 C ATOM 347 O LYS A 21 -12.528 3.214 -3.061 1.00 13.31 O ATOM 348 CB LYS A 21 -12.848 6.360 -3.739 1.00 52.11 C ATOM 349 CG LYS A 21 -12.593 7.650 -2.979 1.00 34.15 C ATOM 350 CD LYS A 21 -13.893 8.314 -2.556 1.00 30.03 C ATOM 351 CE LYS A 21 -14.395 7.763 -1.230 1.00 71.50 C ATOM 352 NZ LYS A 21 -15.203 8.766 -0.482 1.00 63.42 N ATOM 0 H LYS A 21 -10.902 6.524 -5.249 1.00 71.10 H new ATOM 0 HA LYS A 21 -11.253 5.387 -2.676 1.00 65.45 H new ATOM 0 HB2 LYS A 21 -13.058 6.598 -4.782 1.00 52.11 H new ATOM 0 HB3 LYS A 21 -13.740 5.880 -3.335 1.00 52.11 H new ATOM 0 HG2 LYS A 21 -11.987 7.440 -2.098 1.00 34.15 H new ATOM 0 HG3 LYS A 21 -12.020 8.335 -3.604 1.00 34.15 H new ATOM 0 HD2 LYS A 21 -13.742 9.390 -2.470 1.00 30.03 H new ATOM 0 HD3 LYS A 21 -14.649 8.159 -3.325 1.00 30.03 H new ATOM 0 HE2 LYS A 21 -14.998 6.873 -1.412 1.00 71.50 H new ATOM 0 HE3 LYS A 21 -13.546 7.454 -0.621 1.00 71.50 H new ATOM 0 HZ1 LYS A 21 -15.526 8.352 0.415 1.00 63.42 H new ATOM 0 HZ2 LYS A 21 -14.620 9.605 -0.286 1.00 63.42 H new ATOM 0 HZ3 LYS A 21 -16.027 9.043 -1.052 1.00 63.42 H new ATOM 366 N GLN A 22 -12.207 3.604 -5.254 1.00 32.10 N ATOM 367 CA GLN A 22 -12.662 2.282 -5.667 1.00 70.34 C ATOM 368 C GLN A 22 -11.507 1.286 -5.672 1.00 72.43 C ATOM 369 O GLN A 22 -11.629 0.177 -5.151 1.00 31.14 O ATOM 370 CB GLN A 22 -13.299 2.349 -7.057 1.00 4.53 C ATOM 371 CG GLN A 22 -14.326 1.258 -7.309 1.00 13.12 C ATOM 372 CD GLN A 22 -15.736 1.693 -6.960 1.00 73.54 C ATOM 373 OE1 GLN A 22 -16.400 1.076 -6.126 1.00 3.32 O ATOM 374 NE2 GLN A 22 -16.202 2.759 -7.599 1.00 54.22 N ATOM 0 H GLN A 22 -11.920 4.211 -6.022 1.00 32.10 H new ATOM 0 HA GLN A 22 -13.408 1.942 -4.949 1.00 70.34 H new ATOM 0 HB2 GLN A 22 -13.776 3.321 -7.182 1.00 4.53 H new ATOM 0 HB3 GLN A 22 -12.515 2.279 -7.811 1.00 4.53 H new ATOM 0 HG2 GLN A 22 -14.289 0.965 -8.358 1.00 13.12 H new ATOM 0 HG3 GLN A 22 -14.066 0.377 -6.723 1.00 13.12 H new ATOM 0 HE21 GLN A 22 -15.617 3.240 -8.282 1.00 54.22 H new ATOM 0 HE22 GLN A 22 -17.145 3.097 -7.407 1.00 54.22 H new ATOM 383 N ILE A 23 -10.388 1.688 -6.265 1.00 21.04 N ATOM 384 CA ILE A 23 -9.211 0.830 -6.336 1.00 54.53 C ATOM 385 C ILE A 23 -8.802 0.342 -4.951 1.00 71.30 C ATOM 386 O ILE A 23 -8.823 -0.857 -4.674 1.00 23.12 O ATOM 387 CB ILE A 23 -8.020 1.562 -6.983 1.00 32.02 C ATOM 388 CG1 ILE A 23 -8.377 2.007 -8.403 1.00 24.22 C ATOM 389 CG2 ILE A 23 -6.792 0.665 -6.996 1.00 25.13 C ATOM 390 CD1 ILE A 23 -7.769 3.337 -8.790 1.00 21.13 C ATOM 0 H ILE A 23 -10.271 2.602 -6.703 1.00 21.04 H new ATOM 0 HA ILE A 23 -9.481 -0.026 -6.955 1.00 54.53 H new ATOM 0 HB ILE A 23 -7.792 2.449 -6.392 1.00 32.02 H new ATOM 0 HG12 ILE A 23 -8.044 1.245 -9.108 1.00 24.22 H new ATOM 0 HG13 ILE A 23 -9.461 2.072 -8.493 1.00 24.22 H new ATOM 0 HG21 ILE A 23 -5.959 1.196 -7.456 1.00 25.13 H new ATOM 0 HG22 ILE A 23 -6.529 0.393 -5.974 1.00 25.13 H new ATOM 0 HG23 ILE A 23 -7.007 -0.238 -7.568 1.00 25.13 H new ATOM 0 HD11 ILE A 23 -8.064 3.589 -9.809 1.00 21.13 H new ATOM 0 HD12 ILE A 23 -8.122 4.111 -8.108 1.00 21.13 H new ATOM 0 HD13 ILE A 23 -6.683 3.271 -8.733 1.00 21.13 H new ATOM 402 N MET A 24 -8.432 1.279 -4.084 1.00 73.23 N ATOM 403 CA MET A 24 -8.021 0.943 -2.726 1.00 11.31 C ATOM 404 C MET A 24 -9.108 0.148 -2.010 1.00 21.22 C ATOM 405 O MET A 24 -8.825 -0.612 -1.084 1.00 5.31 O ATOM 406 CB MET A 24 -7.701 2.215 -1.938 1.00 50.23 C ATOM 407 CG MET A 24 -6.898 1.961 -0.673 1.00 64.43 C ATOM 408 SD MET A 24 -7.942 1.727 0.778 1.00 71.13 S ATOM 409 CE MET A 24 -6.929 2.479 2.049 1.00 51.21 C ATOM 0 H MET A 24 -8.408 2.276 -4.298 1.00 73.23 H new ATOM 0 HA MET A 24 -7.124 0.326 -2.787 1.00 11.31 H new ATOM 0 HB2 MET A 24 -7.146 2.900 -2.579 1.00 50.23 H new ATOM 0 HB3 MET A 24 -8.634 2.712 -1.672 1.00 50.23 H new ATOM 0 HG2 MET A 24 -6.275 1.077 -0.814 1.00 64.43 H new ATOM 0 HG3 MET A 24 -6.225 2.801 -0.500 1.00 64.43 H new ATOM 0 HE1 MET A 24 -7.441 2.413 3.009 1.00 51.21 H new ATOM 0 HE2 MET A 24 -5.974 1.956 2.110 1.00 51.21 H new ATOM 0 HE3 MET A 24 -6.754 3.526 1.803 1.00 51.21 H new ATOM 419 N GLN A 25 -10.351 0.328 -2.445 1.00 2.13 N ATOM 420 CA GLN A 25 -11.479 -0.373 -1.843 1.00 52.24 C ATOM 421 C GLN A 25 -11.514 -1.831 -2.288 1.00 61.23 C ATOM 422 O GLN A 25 -12.012 -2.698 -1.570 1.00 73.43 O ATOM 423 CB GLN A 25 -12.793 0.318 -2.215 1.00 65.43 C ATOM 424 CG GLN A 25 -13.337 1.219 -1.119 1.00 54.45 C ATOM 425 CD GLN A 25 -13.756 0.448 0.117 1.00 52.14 C ATOM 426 OE1 GLN A 25 -14.306 -0.650 0.021 1.00 40.52 O ATOM 427 NE2 GLN A 25 -13.498 1.020 1.287 1.00 21.51 N ATOM 0 H GLN A 25 -10.602 0.953 -3.211 1.00 2.13 H new ATOM 0 HA GLN A 25 -11.356 -0.346 -0.760 1.00 52.24 H new ATOM 0 HB2 GLN A 25 -12.640 0.909 -3.118 1.00 65.43 H new ATOM 0 HB3 GLN A 25 -13.538 -0.441 -2.454 1.00 65.43 H new ATOM 0 HG2 GLN A 25 -12.577 1.951 -0.845 1.00 54.45 H new ATOM 0 HG3 GLN A 25 -14.192 1.775 -1.503 1.00 54.45 H new ATOM 0 HE21 GLN A 25 -13.040 1.931 1.319 1.00 21.51 H new ATOM 0 HE22 GLN A 25 -13.757 0.548 2.153 1.00 21.51 H new ATOM 436 N PHE A 26 -10.982 -2.095 -3.477 1.00 42.32 N ATOM 437 CA PHE A 26 -10.953 -3.448 -4.019 1.00 32.31 C ATOM 438 C PHE A 26 -9.919 -4.303 -3.292 1.00 31.20 C ATOM 439 O PHE A 26 -10.098 -5.511 -3.133 1.00 71.12 O ATOM 440 CB PHE A 26 -10.642 -3.415 -5.517 1.00 3.45 C ATOM 441 CG PHE A 26 -11.773 -2.888 -6.352 1.00 71.34 C ATOM 442 CD1 PHE A 26 -13.071 -3.324 -6.139 1.00 21.43 C ATOM 443 CD2 PHE A 26 -11.539 -1.957 -7.351 1.00 72.35 C ATOM 444 CE1 PHE A 26 -14.114 -2.842 -6.907 1.00 64.31 C ATOM 445 CE2 PHE A 26 -12.578 -1.471 -8.123 1.00 31.22 C ATOM 446 CZ PHE A 26 -13.867 -1.914 -7.899 1.00 52.35 C ATOM 0 H PHE A 26 -10.565 -1.389 -4.084 1.00 42.32 H new ATOM 0 HA PHE A 26 -11.937 -3.893 -3.870 1.00 32.31 H new ATOM 0 HB2 PHE A 26 -9.760 -2.797 -5.683 1.00 3.45 H new ATOM 0 HB3 PHE A 26 -10.393 -4.422 -5.851 1.00 3.45 H new ATOM 0 HD1 PHE A 26 -13.270 -4.049 -5.364 1.00 21.43 H new ATOM 0 HD2 PHE A 26 -10.533 -1.607 -7.529 1.00 72.35 H new ATOM 0 HE1 PHE A 26 -15.121 -3.191 -6.731 1.00 64.31 H new ATOM 0 HE2 PHE A 26 -12.382 -0.746 -8.900 1.00 31.22 H new ATOM 0 HZ PHE A 26 -14.681 -1.535 -8.499 1.00 52.35 H new ATOM 456 N ILE A 27 -8.838 -3.668 -2.854 1.00 2.34 N ATOM 457 CA ILE A 27 -7.775 -4.369 -2.143 1.00 75.05 C ATOM 458 C ILE A 27 -8.302 -5.017 -0.867 1.00 40.14 C ATOM 459 O ILE A 27 -8.073 -6.200 -0.619 1.00 40.11 O ATOM 460 CB ILE A 27 -6.617 -3.420 -1.784 1.00 20.12 C ATOM 461 CG1 ILE A 27 -6.042 -2.779 -3.049 1.00 34.23 C ATOM 462 CG2 ILE A 27 -5.533 -4.171 -1.025 1.00 33.22 C ATOM 463 CD1 ILE A 27 -5.233 -1.530 -2.779 1.00 63.30 C ATOM 0 H ILE A 27 -8.674 -2.669 -2.979 1.00 2.34 H new ATOM 0 HA ILE A 27 -7.404 -5.144 -2.814 1.00 75.05 H new ATOM 0 HB ILE A 27 -7.002 -2.628 -1.141 1.00 20.12 H new ATOM 0 HG12 ILE A 27 -5.412 -3.506 -3.561 1.00 34.23 H new ATOM 0 HG13 ILE A 27 -6.860 -2.533 -3.726 1.00 34.23 H new ATOM 0 HG21 ILE A 27 -4.721 -3.487 -0.778 1.00 33.22 H new ATOM 0 HG22 ILE A 27 -5.951 -4.584 -0.107 1.00 33.22 H new ATOM 0 HG23 ILE A 27 -5.149 -4.981 -1.645 1.00 33.22 H new ATOM 0 HD11 ILE A 27 -4.857 -1.130 -3.720 1.00 63.30 H new ATOM 0 HD12 ILE A 27 -5.864 -0.785 -2.295 1.00 63.30 H new ATOM 0 HD13 ILE A 27 -4.394 -1.774 -2.127 1.00 63.30 H new ATOM 475 N GLY A 28 -9.011 -4.233 -0.061 1.00 11.31 N ATOM 476 CA GLY A 28 -9.561 -4.748 1.179 1.00 10.24 C ATOM 477 C GLY A 28 -10.637 -5.790 0.948 1.00 62.31 C ATOM 478 O GLY A 28 -10.953 -6.574 1.843 1.00 45.13 O ATOM 0 H GLY A 28 -9.214 -3.250 -0.245 1.00 11.31 H new ATOM 0 HA2 GLY A 28 -8.759 -5.184 1.775 1.00 10.24 H new ATOM 0 HA3 GLY A 28 -9.976 -3.924 1.759 1.00 10.24 H new ATOM 482 N GLN A 29 -11.202 -5.798 -0.255 1.00 65.53 N ATOM 483 CA GLN A 29 -12.250 -6.751 -0.600 1.00 30.41 C ATOM 484 C GLN A 29 -11.656 -8.112 -0.950 1.00 3.41 C ATOM 485 O GLN A 29 -12.302 -9.145 -0.780 1.00 41.34 O ATOM 486 CB GLN A 29 -13.079 -6.227 -1.773 1.00 55.23 C ATOM 487 CG GLN A 29 -14.052 -7.250 -2.336 1.00 70.55 C ATOM 488 CD GLN A 29 -15.106 -7.669 -1.331 1.00 31.24 C ATOM 489 OE1 GLN A 29 -15.623 -6.845 -0.576 1.00 3.32 O ATOM 490 NE2 GLN A 29 -15.431 -8.956 -1.315 1.00 35.52 N ATOM 0 H GLN A 29 -10.952 -5.156 -1.007 1.00 65.53 H new ATOM 0 HA GLN A 29 -12.897 -6.870 0.269 1.00 30.41 H new ATOM 0 HB2 GLN A 29 -13.636 -5.348 -1.449 1.00 55.23 H new ATOM 0 HB3 GLN A 29 -12.406 -5.903 -2.567 1.00 55.23 H new ATOM 0 HG2 GLN A 29 -14.541 -6.834 -3.217 1.00 70.55 H new ATOM 0 HG3 GLN A 29 -13.498 -8.130 -2.664 1.00 70.55 H new ATOM 0 HE21 GLN A 29 -14.977 -9.605 -1.958 1.00 35.52 H new ATOM 0 HE22 GLN A 29 -16.134 -9.296 -0.659 1.00 35.52 H new ATOM 499 N GLY A 30 -10.420 -8.104 -1.440 1.00 4.21 N ATOM 500 CA GLY A 30 -9.759 -9.343 -1.807 1.00 12.14 C ATOM 501 C GLY A 30 -9.635 -9.511 -3.308 1.00 25.21 C ATOM 502 O GLY A 30 -9.500 -10.629 -3.805 1.00 31.55 O ATOM 0 H GLY A 30 -9.865 -7.262 -1.589 1.00 4.21 H new ATOM 0 HA2 GLY A 30 -8.766 -9.368 -1.358 1.00 12.14 H new ATOM 0 HA3 GLY A 30 -10.316 -10.184 -1.395 1.00 12.14 H new ATOM 506 N TRP A 31 -9.681 -8.399 -4.032 1.00 3.22 N ATOM 507 CA TRP A 31 -9.574 -8.429 -5.486 1.00 44.31 C ATOM 508 C TRP A 31 -8.130 -8.655 -5.921 1.00 61.31 C ATOM 509 O TRP A 31 -7.203 -8.065 -5.365 1.00 61.40 O ATOM 510 CB TRP A 31 -10.100 -7.123 -6.084 1.00 13.02 C ATOM 511 CG TRP A 31 -11.574 -7.145 -6.353 1.00 75.34 C ATOM 512 CD1 TRP A 31 -12.516 -7.890 -5.702 1.00 3.14 C ATOM 513 CD2 TRP A 31 -12.275 -6.391 -7.348 1.00 52.31 C ATOM 514 NE1 TRP A 31 -13.759 -7.644 -6.231 1.00 55.53 N ATOM 515 CE2 TRP A 31 -13.639 -6.727 -7.242 1.00 11.21 C ATOM 516 CE3 TRP A 31 -11.884 -5.462 -8.316 1.00 61.34 C ATOM 517 CZ2 TRP A 31 -14.610 -6.168 -8.069 1.00 3.43 C ATOM 518 CZ3 TRP A 31 -12.848 -4.908 -9.136 1.00 75.44 C ATOM 519 CH2 TRP A 31 -14.198 -5.262 -9.008 1.00 54.51 C ATOM 0 H TRP A 31 -9.792 -7.465 -3.636 1.00 3.22 H new ATOM 0 HA TRP A 31 -10.179 -9.258 -5.853 1.00 44.31 H new ATOM 0 HB2 TRP A 31 -9.874 -6.303 -5.403 1.00 13.02 H new ATOM 0 HB3 TRP A 31 -9.571 -6.919 -7.015 1.00 13.02 H new ATOM 0 HD1 TRP A 31 -12.313 -8.573 -4.890 1.00 3.14 H new ATOM 0 HE1 TRP A 31 -14.631 -8.074 -5.921 1.00 55.53 H new ATOM 0 HE3 TRP A 31 -10.846 -5.182 -8.421 1.00 61.34 H new ATOM 0 HZ2 TRP A 31 -15.651 -6.440 -7.973 1.00 3.43 H new ATOM 0 HZ3 TRP A 31 -12.556 -4.190 -9.888 1.00 75.44 H new ATOM 0 HH2 TRP A 31 -14.928 -4.811 -9.664 1.00 54.51 H new ATOM 530 N THR A 32 -7.945 -9.514 -6.919 1.00 43.33 N ATOM 531 CA THR A 32 -6.613 -9.819 -7.428 1.00 55.30 C ATOM 532 C THR A 32 -6.041 -8.642 -8.209 1.00 44.15 C ATOM 533 O THR A 32 -6.770 -7.729 -8.597 1.00 41.53 O ATOM 534 CB THR A 32 -6.630 -11.063 -8.335 1.00 73.34 C ATOM 535 OG1 THR A 32 -7.289 -10.760 -9.570 1.00 62.53 O ATOM 536 CG2 THR A 32 -7.336 -12.223 -7.650 1.00 31.44 C ATOM 0 H THR A 32 -8.701 -10.011 -7.391 1.00 43.33 H new ATOM 0 HA THR A 32 -5.981 -10.019 -6.562 1.00 55.30 H new ATOM 0 HB THR A 32 -5.599 -11.353 -8.535 1.00 73.34 H new ATOM 0 HG1 THR A 32 -7.294 -11.556 -10.142 1.00 62.53 H new ATOM 0 HG21 THR A 32 -7.335 -13.090 -8.310 1.00 31.44 H new ATOM 0 HG22 THR A 32 -6.815 -12.471 -6.725 1.00 31.44 H new ATOM 0 HG23 THR A 32 -8.364 -11.940 -7.423 1.00 31.44 H new ATOM 544 N ILE A 33 -4.732 -8.670 -8.438 1.00 30.22 N ATOM 545 CA ILE A 33 -4.063 -7.606 -9.175 1.00 45.21 C ATOM 546 C ILE A 33 -4.637 -7.465 -10.581 1.00 33.05 C ATOM 547 O ILE A 33 -4.569 -6.395 -11.186 1.00 33.13 O ATOM 548 CB ILE A 33 -2.547 -7.858 -9.275 1.00 45.05 C ATOM 549 CG1 ILE A 33 -1.934 -7.981 -7.879 1.00 33.14 C ATOM 550 CG2 ILE A 33 -1.874 -6.740 -10.058 1.00 12.43 C ATOM 551 CD1 ILE A 33 -2.157 -6.762 -7.012 1.00 3.52 C ATOM 0 H ILE A 33 -4.114 -9.418 -8.123 1.00 30.22 H new ATOM 0 HA ILE A 33 -4.234 -6.683 -8.621 1.00 45.21 H new ATOM 0 HB ILE A 33 -2.385 -8.796 -9.806 1.00 45.05 H new ATOM 0 HG12 ILE A 33 -2.357 -8.853 -7.381 1.00 33.14 H new ATOM 0 HG13 ILE A 33 -0.863 -8.157 -7.976 1.00 33.14 H new ATOM 0 HG21 ILE A 33 -0.803 -6.933 -10.120 1.00 12.43 H new ATOM 0 HG22 ILE A 33 -2.293 -6.696 -11.063 1.00 12.43 H new ATOM 0 HG23 ILE A 33 -2.043 -5.789 -9.553 1.00 12.43 H new ATOM 0 HD11 ILE A 33 -1.696 -6.920 -6.037 1.00 3.52 H new ATOM 0 HD12 ILE A 33 -1.710 -5.890 -7.489 1.00 3.52 H new ATOM 0 HD13 ILE A 33 -3.227 -6.597 -6.885 1.00 3.52 H new ATOM 563 N ASP A 34 -5.204 -8.551 -11.093 1.00 75.32 N ATOM 564 CA ASP A 34 -5.795 -8.549 -12.427 1.00 5.22 C ATOM 565 C ASP A 34 -7.206 -7.972 -12.395 1.00 53.34 C ATOM 566 O ASP A 34 -7.656 -7.355 -13.361 1.00 30.40 O ATOM 567 CB ASP A 34 -5.823 -9.967 -12.998 1.00 23.41 C ATOM 568 CG ASP A 34 -6.580 -10.049 -14.309 1.00 44.30 C ATOM 569 OD1 ASP A 34 -5.983 -9.731 -15.359 1.00 22.03 O ATOM 570 OD2 ASP A 34 -7.769 -10.429 -14.285 1.00 70.33 O ATOM 0 H ASP A 34 -5.267 -9.445 -10.605 1.00 75.32 H new ATOM 0 HA ASP A 34 -5.179 -7.920 -13.069 1.00 5.22 H new ATOM 0 HB2 ASP A 34 -4.801 -10.315 -13.150 1.00 23.41 H new ATOM 0 HB3 ASP A 34 -6.284 -10.638 -12.273 1.00 23.41 H new ATOM 575 N GLN A 35 -7.899 -8.177 -11.280 1.00 73.00 N ATOM 576 CA GLN A 35 -9.261 -7.678 -11.124 1.00 63.34 C ATOM 577 C GLN A 35 -9.317 -6.171 -11.347 1.00 42.40 C ATOM 578 O GLN A 35 -10.159 -5.675 -12.097 1.00 64.30 O ATOM 579 CB GLN A 35 -9.796 -8.021 -9.733 1.00 2.41 C ATOM 580 CG GLN A 35 -10.195 -9.479 -9.576 1.00 53.05 C ATOM 581 CD GLN A 35 -11.543 -9.785 -10.201 1.00 25.15 C ATOM 582 OE1 GLN A 35 -12.370 -8.893 -10.388 1.00 12.24 O ATOM 583 NE2 GLN A 35 -11.770 -11.052 -10.527 1.00 21.11 N ATOM 0 H GLN A 35 -7.541 -8.685 -10.471 1.00 73.00 H new ATOM 0 HA GLN A 35 -9.887 -8.161 -11.875 1.00 63.34 H new ATOM 0 HB2 GLN A 35 -9.035 -7.779 -8.991 1.00 2.41 H new ATOM 0 HB3 GLN A 35 -10.660 -7.392 -9.520 1.00 2.41 H new ATOM 0 HG2 GLN A 35 -9.434 -10.111 -10.034 1.00 53.05 H new ATOM 0 HG3 GLN A 35 -10.224 -9.732 -8.516 1.00 53.05 H new ATOM 0 HE21 GLN A 35 -11.055 -11.759 -10.354 1.00 21.11 H new ATOM 0 HE22 GLN A 35 -12.659 -11.318 -10.951 1.00 21.11 H new ATOM 592 N ILE A 36 -8.416 -5.447 -10.691 1.00 14.32 N ATOM 593 CA ILE A 36 -8.364 -3.996 -10.818 1.00 44.42 C ATOM 594 C ILE A 36 -7.853 -3.583 -12.194 1.00 51.25 C ATOM 595 O ILE A 36 -8.505 -2.818 -12.905 1.00 5.45 O ATOM 596 CB ILE A 36 -7.462 -3.368 -9.739 1.00 64.20 C ATOM 597 CG1 ILE A 36 -7.982 -3.716 -8.343 1.00 13.21 C ATOM 598 CG2 ILE A 36 -7.387 -1.860 -9.922 1.00 53.22 C ATOM 599 CD1 ILE A 36 -7.378 -4.978 -7.770 1.00 30.54 C ATOM 0 H ILE A 36 -7.713 -5.842 -10.067 1.00 14.32 H new ATOM 0 HA ILE A 36 -9.383 -3.631 -10.686 1.00 44.42 H new ATOM 0 HB ILE A 36 -6.457 -3.777 -9.844 1.00 64.20 H new ATOM 0 HG12 ILE A 36 -7.774 -2.885 -7.669 1.00 13.21 H new ATOM 0 HG13 ILE A 36 -9.065 -3.828 -8.385 1.00 13.21 H new ATOM 0 HG21 ILE A 36 -6.746 -1.431 -9.152 1.00 53.22 H new ATOM 0 HG22 ILE A 36 -6.975 -1.633 -10.905 1.00 53.22 H new ATOM 0 HG23 ILE A 36 -8.387 -1.433 -9.841 1.00 53.22 H new ATOM 0 HD11 ILE A 36 -7.793 -5.162 -6.779 1.00 30.54 H new ATOM 0 HD12 ILE A 36 -7.608 -5.820 -8.422 1.00 30.54 H new ATOM 0 HD13 ILE A 36 -6.297 -4.862 -7.695 1.00 30.54 H new ATOM 611 N GLU A 37 -6.684 -4.097 -12.565 1.00 13.42 N ATOM 612 CA GLU A 37 -6.087 -3.781 -13.857 1.00 72.53 C ATOM 613 C GLU A 37 -7.081 -4.023 -14.989 1.00 75.44 C ATOM 614 O GLU A 37 -7.032 -3.362 -16.027 1.00 31.12 O ATOM 615 CB GLU A 37 -4.828 -4.622 -14.081 1.00 74.01 C ATOM 616 CG GLU A 37 -3.563 -3.980 -13.537 1.00 33.33 C ATOM 617 CD GLU A 37 -2.310 -4.485 -14.225 1.00 72.14 C ATOM 618 OE1 GLU A 37 -2.202 -4.319 -15.458 1.00 51.12 O ATOM 619 OE2 GLU A 37 -1.437 -5.047 -13.530 1.00 54.55 O ATOM 0 H GLU A 37 -6.132 -4.733 -11.989 1.00 13.42 H new ATOM 0 HA GLU A 37 -5.815 -2.725 -13.855 1.00 72.53 H new ATOM 0 HB2 GLU A 37 -4.963 -5.596 -13.610 1.00 74.01 H new ATOM 0 HB3 GLU A 37 -4.705 -4.799 -15.149 1.00 74.01 H new ATOM 0 HG2 GLU A 37 -3.628 -2.899 -13.657 1.00 33.33 H new ATOM 0 HG3 GLU A 37 -3.491 -4.178 -12.468 1.00 33.33 H new ATOM 626 N LYS A 38 -7.984 -4.977 -14.783 1.00 2.53 N ATOM 627 CA LYS A 38 -8.991 -5.307 -15.784 1.00 31.33 C ATOM 628 C LYS A 38 -10.265 -4.498 -15.562 1.00 2.10 C ATOM 629 O LYS A 38 -11.025 -4.250 -16.498 1.00 65.14 O ATOM 630 CB LYS A 38 -9.311 -6.803 -15.740 1.00 62.25 C ATOM 631 CG LYS A 38 -8.177 -7.682 -16.239 1.00 23.21 C ATOM 632 CD LYS A 38 -8.130 -7.725 -17.757 1.00 52.11 C ATOM 633 CE LYS A 38 -7.011 -8.626 -18.255 1.00 44.23 C ATOM 634 NZ LYS A 38 -7.302 -10.064 -18.003 1.00 32.21 N ATOM 0 H LYS A 38 -8.038 -5.535 -13.931 1.00 2.53 H new ATOM 0 HA LYS A 38 -8.588 -5.055 -16.765 1.00 31.33 H new ATOM 0 HB2 LYS A 38 -9.554 -7.084 -14.715 1.00 62.25 H new ATOM 0 HB3 LYS A 38 -10.199 -6.994 -16.342 1.00 62.25 H new ATOM 0 HG2 LYS A 38 -7.229 -7.306 -15.855 1.00 23.21 H new ATOM 0 HG3 LYS A 38 -8.300 -8.692 -15.849 1.00 23.21 H new ATOM 0 HD2 LYS A 38 -9.085 -8.083 -18.142 1.00 52.11 H new ATOM 0 HD3 LYS A 38 -7.987 -6.717 -18.146 1.00 52.11 H new ATOM 0 HE2 LYS A 38 -6.865 -8.467 -19.323 1.00 44.23 H new ATOM 0 HE3 LYS A 38 -6.078 -8.353 -17.762 1.00 44.23 H new ATOM 0 HZ1 LYS A 38 -6.850 -10.644 -18.739 1.00 32.21 H new ATOM 0 HZ2 LYS A 38 -6.930 -10.335 -17.071 1.00 32.21 H new ATOM 0 HZ3 LYS A 38 -8.330 -10.219 -18.024 1.00 32.21 H new ATOM 648 N TRP A 39 -10.491 -4.088 -14.319 1.00 62.12 N ATOM 649 CA TRP A 39 -11.672 -3.305 -13.976 1.00 14.03 C ATOM 650 C TRP A 39 -11.591 -1.905 -14.575 1.00 60.41 C ATOM 651 O TRP A 39 -12.565 -1.402 -15.136 1.00 14.34 O ATOM 652 CB TRP A 39 -11.826 -3.214 -12.457 1.00 24.55 C ATOM 653 CG TRP A 39 -13.018 -2.415 -12.026 1.00 75.54 C ATOM 654 CD1 TRP A 39 -14.299 -2.868 -11.880 1.00 25.25 C ATOM 655 CD2 TRP A 39 -13.042 -1.024 -11.690 1.00 22.13 C ATOM 656 NE1 TRP A 39 -15.116 -1.842 -11.472 1.00 33.03 N ATOM 657 CE2 TRP A 39 -14.369 -0.701 -11.347 1.00 53.41 C ATOM 658 CE3 TRP A 39 -12.070 -0.021 -11.642 1.00 54.31 C ATOM 659 CZ2 TRP A 39 -14.747 0.584 -10.964 1.00 71.34 C ATOM 660 CZ3 TRP A 39 -12.447 1.253 -11.262 1.00 50.53 C ATOM 661 CH2 TRP A 39 -13.776 1.547 -10.927 1.00 25.43 C ATOM 0 H TRP A 39 -9.872 -4.285 -13.532 1.00 62.12 H new ATOM 0 HA TRP A 39 -12.544 -3.809 -14.393 1.00 14.03 H new ATOM 0 HB2 TRP A 39 -11.905 -4.221 -12.046 1.00 24.55 H new ATOM 0 HB3 TRP A 39 -10.926 -2.767 -12.034 1.00 24.55 H new ATOM 0 HD1 TRP A 39 -14.621 -3.883 -12.059 1.00 25.25 H new ATOM 0 HE1 TRP A 39 -16.117 -1.918 -11.291 1.00 33.03 H new ATOM 0 HE3 TRP A 39 -11.043 -0.238 -11.897 1.00 54.31 H new ATOM 0 HZ2 TRP A 39 -15.771 0.812 -10.705 1.00 71.34 H new ATOM 0 HZ3 TRP A 39 -11.704 2.036 -11.222 1.00 50.53 H new ATOM 0 HH2 TRP A 39 -14.038 2.553 -10.634 1.00 25.43 H new