USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 377 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+ -144:sc= -0.514 (180deg=-2.45!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0293) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0127 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= -0.605 K(o=-0.6,f=-2.1!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.3) USER MOD Single : A 34 ASN : amide:sc=-0.00487 X(o=-0.0049,f=-0.23) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0178) USER MOD Single : A 43 HIS : no HD1:sc= -0.0017 X(o=-0.0017,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.262 0.638 -1.387 1.00 52.42 N ATOM 38 CA ILE A 4 10.561 0.847 -2.015 1.00 11.05 C ATOM 39 C ILE A 4 10.456 1.818 -3.185 1.00 43.25 C ATOM 40 O ILE A 4 11.380 2.586 -3.452 1.00 51.43 O ATOM 41 CB ILE A 4 11.164 -0.479 -2.514 1.00 42.03 C ATOM 42 CG1 ILE A 4 11.089 -1.544 -1.418 1.00 50.12 C ATOM 43 CG2 ILE A 4 12.604 -0.271 -2.960 1.00 72.04 C ATOM 44 CD1 ILE A 4 11.807 -1.153 -0.146 1.00 0.15 C ATOM 0 HA ILE A 4 11.216 1.270 -1.253 1.00 11.05 H new ATOM 0 HB ILE A 4 10.585 -0.825 -3.370 1.00 42.03 H new ATOM 0 HG12 ILE A 4 10.042 -1.744 -1.188 1.00 50.12 H new ATOM 0 HG13 ILE A 4 11.516 -2.473 -1.796 1.00 50.12 H new ATOM 0 HG21 ILE A 4 13.017 -1.217 -3.310 1.00 72.04 H new ATOM 0 HG22 ILE A 4 12.632 0.459 -3.769 1.00 72.04 H new ATOM 0 HG23 ILE A 4 13.196 0.095 -2.121 1.00 72.04 H new ATOM 0 HD11 ILE A 4 11.712 -1.955 0.586 1.00 0.15 H new ATOM 0 HD12 ILE A 4 12.862 -0.981 -0.362 1.00 0.15 H new ATOM 0 HD13 ILE A 4 11.365 -0.241 0.255 1.00 0.15 H new ATOM 56 N ALA A 5 9.324 1.779 -3.880 1.00 40.22 N ATOM 57 CA ALA A 5 9.097 2.658 -5.020 1.00 54.43 C ATOM 58 C ALA A 5 9.279 4.121 -4.630 1.00 41.34 C ATOM 59 O ALA A 5 9.604 4.962 -5.469 1.00 11.42 O ATOM 60 CB ALA A 5 7.705 2.432 -5.592 1.00 13.22 C ATOM 0 H ALA A 5 8.550 1.148 -3.673 1.00 40.22 H new ATOM 0 HA ALA A 5 9.836 2.418 -5.785 1.00 54.43 H new ATOM 0 HB1 ALA A 5 7.549 3.095 -6.443 1.00 13.22 H new ATOM 0 HB2 ALA A 5 7.609 1.396 -5.917 1.00 13.22 H new ATOM 0 HB3 ALA A 5 6.958 2.643 -4.826 1.00 13.22 H new ATOM 66 N LYS A 6 9.067 4.419 -3.353 1.00 5.11 N ATOM 67 CA LYS A 6 9.209 5.781 -2.851 1.00 31.54 C ATOM 68 C LYS A 6 10.636 6.285 -3.040 1.00 21.34 C ATOM 69 O LYS A 6 10.872 7.490 -3.134 1.00 63.10 O ATOM 70 CB LYS A 6 8.827 5.842 -1.370 1.00 10.01 C ATOM 71 CG LYS A 6 7.469 5.232 -1.066 1.00 43.42 C ATOM 72 CD LYS A 6 6.356 5.951 -1.811 1.00 24.51 C ATOM 73 CE LYS A 6 6.201 7.386 -1.332 1.00 64.13 C ATOM 74 NZ LYS A 6 5.838 7.453 0.110 1.00 2.53 N ATOM 0 H LYS A 6 8.796 3.735 -2.646 1.00 5.11 H new ATOM 0 HA LYS A 6 8.538 6.424 -3.421 1.00 31.54 H new ATOM 0 HB2 LYS A 6 9.588 5.324 -0.786 1.00 10.01 H new ATOM 0 HB3 LYS A 6 8.829 6.883 -1.045 1.00 10.01 H new ATOM 0 HG2 LYS A 6 7.472 4.178 -1.343 1.00 43.42 H new ATOM 0 HG3 LYS A 6 7.280 5.279 0.006 1.00 43.42 H new ATOM 0 HD2 LYS A 6 6.569 5.944 -2.880 1.00 24.51 H new ATOM 0 HD3 LYS A 6 5.417 5.416 -1.669 1.00 24.51 H new ATOM 0 HE2 LYS A 6 7.133 7.927 -1.497 1.00 64.13 H new ATOM 0 HE3 LYS A 6 5.433 7.885 -1.923 1.00 64.13 H new ATOM 0 HZ1 LYS A 6 5.185 8.247 0.267 1.00 2.53 H new ATOM 0 HZ2 LYS A 6 5.378 6.565 0.394 1.00 2.53 H new ATOM 0 HZ3 LYS A 6 6.698 7.594 0.678 1.00 2.53 H new ATOM 88 N LEU A 7 11.584 5.356 -3.096 1.00 21.15 N ATOM 89 CA LEU A 7 12.989 5.706 -3.275 1.00 52.22 C ATOM 90 C LEU A 7 13.361 5.724 -4.754 1.00 73.24 C ATOM 91 O LEU A 7 14.324 6.377 -5.156 1.00 12.54 O ATOM 92 CB LEU A 7 13.882 4.716 -2.525 1.00 13.41 C ATOM 93 CG LEU A 7 13.777 4.741 -1.000 1.00 4.24 C ATOM 94 CD1 LEU A 7 13.848 6.170 -0.483 1.00 32.20 C ATOM 95 CD2 LEU A 7 12.491 4.069 -0.542 1.00 51.40 C ATOM 0 H LEU A 7 11.405 4.355 -3.020 1.00 21.15 H new ATOM 0 HA LEU A 7 13.144 6.705 -2.868 1.00 52.22 H new ATOM 0 HB2 LEU A 7 13.644 3.710 -2.869 1.00 13.41 H new ATOM 0 HB3 LEU A 7 14.918 4.911 -2.801 1.00 13.41 H new ATOM 0 HG LEU A 7 14.620 4.185 -0.588 1.00 4.24 H new ATOM 0 HD11 LEU A 7 13.772 6.168 0.604 1.00 32.20 H new ATOM 0 HD12 LEU A 7 14.797 6.617 -0.779 1.00 32.20 H new ATOM 0 HD13 LEU A 7 13.026 6.750 -0.903 1.00 32.20 H new ATOM 0 HD21 LEU A 7 12.434 4.096 0.546 1.00 51.40 H new ATOM 0 HD22 LEU A 7 11.635 4.596 -0.964 1.00 51.40 H new ATOM 0 HD23 LEU A 7 12.482 3.033 -0.880 1.00 51.40 H new ATOM 107 N VAL A 8 12.589 5.003 -5.562 1.00 23.20 N ATOM 108 CA VAL A 8 12.835 4.938 -6.998 1.00 3.14 C ATOM 109 C VAL A 8 12.619 6.297 -7.654 1.00 5.00 C ATOM 110 O VAL A 8 13.520 6.839 -8.294 1.00 23.31 O ATOM 111 CB VAL A 8 11.922 3.901 -7.677 1.00 73.04 C ATOM 112 CG1 VAL A 8 12.160 3.882 -9.180 1.00 2.34 C ATOM 113 CG2 VAL A 8 12.144 2.521 -7.077 1.00 13.12 C ATOM 0 H VAL A 8 11.788 4.456 -5.246 1.00 23.20 H new ATOM 0 HA VAL A 8 13.874 4.636 -7.128 1.00 3.14 H new ATOM 0 HB VAL A 8 10.885 4.186 -7.501 1.00 73.04 H new ATOM 0 HG11 VAL A 8 11.506 3.143 -9.643 1.00 2.34 H new ATOM 0 HG12 VAL A 8 11.945 4.867 -9.595 1.00 2.34 H new ATOM 0 HG13 VAL A 8 13.199 3.622 -9.381 1.00 2.34 H new ATOM 0 HG21 VAL A 8 11.490 1.801 -7.569 1.00 13.12 H new ATOM 0 HG22 VAL A 8 13.183 2.225 -7.220 1.00 13.12 H new ATOM 0 HG23 VAL A 8 11.918 2.547 -6.011 1.00 13.12 H new ATOM 123 N ALA A 9 11.419 6.843 -7.490 1.00 50.12 N ATOM 124 CA ALA A 9 11.085 8.141 -8.065 1.00 21.54 C ATOM 125 C ALA A 9 11.898 9.255 -7.414 1.00 65.53 C ATOM 126 O ALA A 9 12.108 10.312 -8.008 1.00 41.42 O ATOM 127 CB ALA A 9 9.596 8.416 -7.916 1.00 61.02 C ATOM 0 H ALA A 9 10.662 6.407 -6.964 1.00 50.12 H new ATOM 0 HA ALA A 9 11.335 8.117 -9.126 1.00 21.54 H new ATOM 0 HB1 ALA A 9 9.360 9.388 -8.349 1.00 61.02 H new ATOM 0 HB2 ALA A 9 9.029 7.641 -8.433 1.00 61.02 H new ATOM 0 HB3 ALA A 9 9.330 8.416 -6.859 1.00 61.02 H new ATOM 133 N LYS A 10 12.354 9.011 -6.190 1.00 63.33 N ATOM 134 CA LYS A 10 13.146 9.993 -5.458 1.00 74.44 C ATOM 135 C LYS A 10 14.590 10.003 -5.949 1.00 72.42 C ATOM 136 O LYS A 10 15.165 11.063 -6.195 1.00 51.12 O ATOM 137 CB LYS A 10 13.108 9.693 -3.958 1.00 73.52 C ATOM 138 CG LYS A 10 14.040 10.568 -3.139 1.00 42.00 C ATOM 139 CD LYS A 10 13.736 12.044 -3.336 1.00 31.31 C ATOM 140 CE LYS A 10 12.349 12.400 -2.822 1.00 43.23 C ATOM 141 NZ LYS A 10 12.018 13.831 -3.067 1.00 3.31 N ATOM 0 H LYS A 10 12.189 8.141 -5.684 1.00 63.33 H new ATOM 0 HA LYS A 10 12.714 10.978 -5.637 1.00 74.44 H new ATOM 0 HB2 LYS A 10 12.088 9.824 -3.596 1.00 73.52 H new ATOM 0 HB3 LYS A 10 13.371 8.647 -3.798 1.00 73.52 H new ATOM 0 HG2 LYS A 10 13.945 10.314 -2.083 1.00 42.00 H new ATOM 0 HG3 LYS A 10 15.073 10.367 -3.424 1.00 42.00 H new ATOM 0 HD2 LYS A 10 14.483 12.643 -2.816 1.00 31.31 H new ATOM 0 HD3 LYS A 10 13.808 12.294 -4.395 1.00 31.31 H new ATOM 0 HE2 LYS A 10 11.607 11.767 -3.309 1.00 43.23 H new ATOM 0 HE3 LYS A 10 12.293 12.192 -1.754 1.00 43.23 H new ATOM 0 HZ1 LYS A 10 11.065 14.034 -2.703 1.00 3.31 H new ATOM 0 HZ2 LYS A 10 12.711 14.436 -2.581 1.00 3.31 H new ATOM 0 HZ3 LYS A 10 12.046 14.024 -4.089 1.00 3.31 H new ATOM 155 N PHE A 11 15.170 8.816 -6.091 1.00 20.51 N ATOM 156 CA PHE A 11 16.547 8.688 -6.553 1.00 42.11 C ATOM 157 C PHE A 11 16.599 8.054 -7.940 1.00 51.53 C ATOM 158 O PHE A 11 16.839 8.735 -8.937 1.00 31.41 O ATOM 159 CB PHE A 11 17.363 7.850 -5.567 1.00 2.14 C ATOM 160 CG PHE A 11 17.642 8.554 -4.269 1.00 50.25 C ATOM 161 CD1 PHE A 11 18.738 9.392 -4.142 1.00 42.05 C ATOM 162 CD2 PHE A 11 16.808 8.379 -3.177 1.00 74.44 C ATOM 163 CE1 PHE A 11 18.997 10.040 -2.950 1.00 4.43 C ATOM 164 CE2 PHE A 11 17.062 9.025 -1.982 1.00 75.31 C ATOM 165 CZ PHE A 11 18.157 9.857 -1.869 1.00 4.54 C ATOM 0 H PHE A 11 14.708 7.929 -5.893 1.00 20.51 H new ATOM 0 HA PHE A 11 16.977 9.688 -6.613 1.00 42.11 H new ATOM 0 HB2 PHE A 11 16.828 6.923 -5.361 1.00 2.14 H new ATOM 0 HB3 PHE A 11 18.309 7.575 -6.033 1.00 2.14 H new ATOM 0 HD1 PHE A 11 19.397 9.540 -4.985 1.00 42.05 H new ATOM 0 HD2 PHE A 11 15.949 7.730 -3.260 1.00 74.44 H new ATOM 0 HE1 PHE A 11 19.856 10.689 -2.863 1.00 4.43 H new ATOM 0 HE2 PHE A 11 16.404 8.879 -1.138 1.00 75.31 H new ATOM 0 HZ PHE A 11 18.357 10.364 -0.937 1.00 4.54 H new ATOM 175 N GLY A 12 16.372 6.745 -7.995 1.00 41.44 N ATOM 176 CA GLY A 12 16.398 6.041 -9.264 1.00 32.22 C ATOM 177 C GLY A 12 16.316 4.537 -9.093 1.00 75.15 C ATOM 178 O GLY A 12 16.743 3.997 -8.073 1.00 71.01 O ATOM 0 H GLY A 12 16.171 6.160 -7.184 1.00 41.44 H new ATOM 0 HA2 GLY A 12 15.566 6.380 -9.881 1.00 32.22 H new ATOM 0 HA3 GLY A 12 17.314 6.294 -9.798 1.00 32.22 H new ATOM 182 N TRP A 13 15.764 3.859 -10.093 1.00 54.55 N ATOM 183 CA TRP A 13 15.625 2.408 -10.049 1.00 10.24 C ATOM 184 C TRP A 13 16.953 1.745 -9.701 1.00 42.03 C ATOM 185 O TRP A 13 17.071 1.016 -8.716 1.00 63.45 O ATOM 186 CB TRP A 13 15.114 1.882 -11.391 1.00 12.32 C ATOM 187 CG TRP A 13 13.794 1.179 -11.290 1.00 23.24 C ATOM 188 CD1 TRP A 13 12.758 1.250 -12.176 1.00 35.23 C ATOM 189 CD2 TRP A 13 13.370 0.300 -10.242 1.00 61.42 C ATOM 190 NE1 TRP A 13 11.714 0.468 -11.742 1.00 62.32 N ATOM 191 CE2 TRP A 13 12.065 -0.126 -10.559 1.00 23.50 C ATOM 192 CE3 TRP A 13 13.966 -0.171 -9.069 1.00 51.20 C ATOM 193 CZ2 TRP A 13 11.349 -0.998 -9.744 1.00 32.45 C ATOM 194 CZ3 TRP A 13 13.253 -1.036 -8.261 1.00 4.14 C ATOM 195 CH2 TRP A 13 11.957 -1.443 -8.601 1.00 35.11 C ATOM 0 H TRP A 13 15.405 4.291 -10.944 1.00 54.55 H new ATOM 0 HA TRP A 13 14.902 2.161 -9.272 1.00 10.24 H new ATOM 0 HB2 TRP A 13 15.022 2.715 -12.088 1.00 12.32 H new ATOM 0 HB3 TRP A 13 15.851 1.197 -11.809 1.00 12.32 H new ATOM 0 HD1 TRP A 13 12.758 1.834 -13.084 1.00 35.23 H new ATOM 0 HE1 TRP A 13 10.822 0.349 -12.223 1.00 62.32 H new ATOM 0 HE3 TRP A 13 14.966 0.136 -8.799 1.00 51.20 H new ATOM 0 HZ2 TRP A 13 10.349 -1.312 -10.004 1.00 32.45 H new ATOM 0 HZ3 TRP A 13 13.703 -1.405 -7.351 1.00 4.14 H new ATOM 0 HH2 TRP A 13 11.427 -2.121 -7.949 1.00 35.11 H new ATOM 206 N PRO A 14 17.978 2.002 -10.527 1.00 43.42 N ATOM 207 CA PRO A 14 19.317 1.440 -10.326 1.00 60.14 C ATOM 208 C PRO A 14 20.019 2.035 -9.111 1.00 24.13 C ATOM 209 O PRO A 14 21.101 1.588 -8.727 1.00 34.13 O ATOM 210 CB PRO A 14 20.058 1.820 -11.611 1.00 33.10 C ATOM 211 CG PRO A 14 19.352 3.033 -12.111 1.00 34.32 C ATOM 212 CD PRO A 14 17.909 2.863 -11.720 1.00 65.32 C ATOM 0 HA PRO A 14 19.284 0.367 -10.138 1.00 60.14 H new ATOM 0 HB2 PRO A 14 21.110 2.027 -11.415 1.00 33.10 H new ATOM 0 HB3 PRO A 14 20.023 1.012 -12.342 1.00 33.10 H new ATOM 0 HG2 PRO A 14 19.772 3.938 -11.671 1.00 34.32 H new ATOM 0 HG3 PRO A 14 19.455 3.127 -13.192 1.00 34.32 H new ATOM 0 HD2 PRO A 14 17.437 3.820 -11.498 1.00 65.32 H new ATOM 0 HD3 PRO A 14 17.329 2.399 -12.517 1.00 65.32 H new ATOM 220 N ILE A 15 19.398 3.044 -8.509 1.00 64.14 N ATOM 221 CA ILE A 15 19.964 3.698 -7.336 1.00 41.32 C ATOM 222 C ILE A 15 19.405 3.099 -6.050 1.00 5.51 C ATOM 223 O ILE A 15 20.021 3.196 -4.988 1.00 45.54 O ATOM 224 CB ILE A 15 19.686 5.213 -7.347 1.00 72.03 C ATOM 225 CG1 ILE A 15 20.276 5.853 -8.606 1.00 32.23 C ATOM 226 CG2 ILE A 15 20.257 5.866 -6.097 1.00 73.42 C ATOM 227 CD1 ILE A 15 21.783 5.753 -8.684 1.00 41.14 C ATOM 0 H ILE A 15 18.503 3.426 -8.814 1.00 64.14 H new ATOM 0 HA ILE A 15 21.041 3.535 -7.372 1.00 41.32 H new ATOM 0 HB ILE A 15 18.607 5.369 -7.354 1.00 72.03 H new ATOM 0 HG12 ILE A 15 19.842 5.375 -9.484 1.00 32.23 H new ATOM 0 HG13 ILE A 15 19.987 6.904 -8.639 1.00 32.23 H new ATOM 0 HG21 ILE A 15 20.052 6.936 -6.120 1.00 73.42 H new ATOM 0 HG22 ILE A 15 19.794 5.427 -5.213 1.00 73.42 H new ATOM 0 HG23 ILE A 15 21.334 5.703 -6.061 1.00 73.42 H new ATOM 0 HD11 ILE A 15 22.132 6.227 -9.601 1.00 41.14 H new ATOM 0 HD12 ILE A 15 22.226 6.256 -7.824 1.00 41.14 H new ATOM 0 HD13 ILE A 15 22.079 4.704 -8.683 1.00 41.14 H new ATOM 239 N VAL A 16 18.235 2.478 -6.152 1.00 53.24 N ATOM 240 CA VAL A 16 17.593 1.860 -4.998 1.00 5.31 C ATOM 241 C VAL A 16 17.932 0.376 -4.910 1.00 51.42 C ATOM 242 O VAL A 16 17.943 -0.206 -3.826 1.00 34.53 O ATOM 243 CB VAL A 16 16.063 2.024 -5.051 1.00 51.35 C ATOM 244 CG1 VAL A 16 15.676 3.485 -4.878 1.00 51.15 C ATOM 245 CG2 VAL A 16 15.513 1.470 -6.357 1.00 65.31 C ATOM 0 H VAL A 16 17.712 2.389 -7.023 1.00 53.24 H new ATOM 0 HA VAL A 16 17.974 2.370 -4.113 1.00 5.31 H new ATOM 0 HB VAL A 16 15.626 1.457 -4.229 1.00 51.35 H new ATOM 0 HG11 VAL A 16 14.591 3.581 -4.918 1.00 51.15 H new ATOM 0 HG12 VAL A 16 16.037 3.845 -3.915 1.00 51.15 H new ATOM 0 HG13 VAL A 16 16.123 4.077 -5.677 1.00 51.15 H new ATOM 0 HG21 VAL A 16 14.430 1.594 -6.378 1.00 65.31 H new ATOM 0 HG22 VAL A 16 15.956 2.008 -7.195 1.00 65.31 H new ATOM 0 HG23 VAL A 16 15.758 0.411 -6.435 1.00 65.31 H new ATOM 255 N LYS A 17 18.209 -0.231 -6.059 1.00 52.52 N ATOM 256 CA LYS A 17 18.550 -1.647 -6.114 1.00 71.11 C ATOM 257 C LYS A 17 19.835 -1.928 -5.342 1.00 0.53 C ATOM 258 O LYS A 17 20.027 -3.022 -4.811 1.00 52.04 O ATOM 259 CB LYS A 17 18.707 -2.099 -7.568 1.00 21.03 C ATOM 260 CG LYS A 17 17.417 -2.604 -8.190 1.00 61.05 C ATOM 261 CD LYS A 17 17.127 -4.039 -7.785 1.00 71.54 C ATOM 262 CE LYS A 17 15.906 -4.587 -8.509 1.00 64.03 C ATOM 263 NZ LYS A 17 16.193 -4.873 -9.942 1.00 65.32 N ATOM 0 H LYS A 17 18.204 0.237 -6.966 1.00 52.52 H new ATOM 0 HA LYS A 17 17.739 -2.208 -5.651 1.00 71.11 H new ATOM 0 HB2 LYS A 17 19.084 -1.265 -8.160 1.00 21.03 H new ATOM 0 HB3 LYS A 17 19.457 -2.889 -7.615 1.00 21.03 H new ATOM 0 HG2 LYS A 17 16.589 -1.964 -7.883 1.00 61.05 H new ATOM 0 HG3 LYS A 17 17.485 -2.538 -9.276 1.00 61.05 H new ATOM 0 HD2 LYS A 17 17.993 -4.663 -8.007 1.00 71.54 H new ATOM 0 HD3 LYS A 17 16.965 -4.089 -6.708 1.00 71.54 H new ATOM 0 HE2 LYS A 17 15.571 -5.500 -8.016 1.00 64.03 H new ATOM 0 HE3 LYS A 17 15.089 -3.869 -8.439 1.00 64.03 H new ATOM 0 HZ1 LYS A 17 15.383 -5.369 -10.366 1.00 65.32 H new ATOM 0 HZ2 LYS A 17 16.356 -3.979 -10.448 1.00 65.32 H new ATOM 0 HZ3 LYS A 17 17.041 -5.471 -10.014 1.00 65.32 H new ATOM 277 N LYS A 18 20.713 -0.932 -5.281 1.00 14.32 N ATOM 278 CA LYS A 18 21.979 -1.069 -4.571 1.00 33.32 C ATOM 279 C LYS A 18 21.767 -0.999 -3.062 1.00 32.21 C ATOM 280 O LYS A 18 22.288 -1.826 -2.313 1.00 43.21 O ATOM 281 CB LYS A 18 22.955 0.024 -5.011 1.00 21.22 C ATOM 282 CG LYS A 18 24.281 -0.012 -4.271 1.00 44.24 C ATOM 283 CD LYS A 18 25.234 1.055 -4.784 1.00 2.45 C ATOM 284 CE LYS A 18 25.955 0.601 -6.043 1.00 64.31 C ATOM 285 NZ LYS A 18 27.089 1.502 -6.389 1.00 41.11 N ATOM 0 H LYS A 18 20.570 -0.020 -5.715 1.00 14.32 H new ATOM 0 HA LYS A 18 22.401 -2.044 -4.816 1.00 33.32 H new ATOM 0 HB2 LYS A 18 23.142 -0.076 -6.080 1.00 21.22 H new ATOM 0 HB3 LYS A 18 22.490 0.998 -4.859 1.00 21.22 H new ATOM 0 HG2 LYS A 18 24.108 0.135 -3.205 1.00 44.24 H new ATOM 0 HG3 LYS A 18 24.737 -0.995 -4.387 1.00 44.24 H new ATOM 0 HD2 LYS A 18 24.679 1.970 -4.991 1.00 2.45 H new ATOM 0 HD3 LYS A 18 25.965 1.293 -4.011 1.00 2.45 H new ATOM 0 HE2 LYS A 18 26.327 -0.414 -5.902 1.00 64.31 H new ATOM 0 HE3 LYS A 18 25.250 0.569 -6.874 1.00 64.31 H new ATOM 0 HZ1 LYS A 18 27.554 1.158 -7.253 1.00 41.11 H new ATOM 0 HZ2 LYS A 18 26.731 2.465 -6.549 1.00 41.11 H new ATOM 0 HZ3 LYS A 18 27.775 1.513 -5.607 1.00 41.11 H new ATOM 299 N TYR A 19 20.998 -0.009 -2.623 1.00 21.04 N ATOM 300 CA TYR A 19 20.718 0.169 -1.203 1.00 2.02 C ATOM 301 C TYR A 19 19.379 -0.459 -0.828 1.00 62.15 C ATOM 302 O TYR A 19 18.713 -0.017 0.108 1.00 42.10 O ATOM 303 CB TYR A 19 20.714 1.656 -0.845 1.00 4.12 C ATOM 304 CG TYR A 19 22.009 2.362 -1.177 1.00 43.45 C ATOM 305 CD1 TYR A 19 22.301 2.742 -2.482 1.00 30.20 C ATOM 306 CD2 TYR A 19 22.941 2.649 -0.188 1.00 4.20 C ATOM 307 CE1 TYR A 19 23.483 3.387 -2.791 1.00 21.31 C ATOM 308 CE2 TYR A 19 24.125 3.295 -0.487 1.00 62.04 C ATOM 309 CZ TYR A 19 24.392 3.661 -1.790 1.00 54.42 C ATOM 310 OH TYR A 19 25.570 4.304 -2.093 1.00 25.41 O ATOM 0 H TYR A 19 20.557 0.682 -3.230 1.00 21.04 H new ATOM 0 HA TYR A 19 21.504 -0.332 -0.639 1.00 2.02 H new ATOM 0 HB2 TYR A 19 19.897 2.146 -1.374 1.00 4.12 H new ATOM 0 HB3 TYR A 19 20.514 1.764 0.221 1.00 4.12 H new ATOM 0 HD1 TYR A 19 21.591 2.529 -3.268 1.00 30.20 H new ATOM 0 HD2 TYR A 19 22.736 2.362 0.833 1.00 4.20 H new ATOM 0 HE1 TYR A 19 23.694 3.675 -3.810 1.00 21.31 H new ATOM 0 HE2 TYR A 19 24.838 3.512 0.295 1.00 62.04 H new ATOM 0 HH TYR A 19 26.098 4.422 -1.276 1.00 25.41 H new ATOM 320 N TYR A 20 18.992 -1.493 -1.567 1.00 34.24 N ATOM 321 CA TYR A 20 17.732 -2.182 -1.315 1.00 34.42 C ATOM 322 C TYR A 20 17.828 -3.055 -0.067 1.00 12.10 C ATOM 323 O TYR A 20 16.839 -3.266 0.636 1.00 42.12 O ATOM 324 CB TYR A 20 17.345 -3.039 -2.521 1.00 70.54 C ATOM 325 CG TYR A 20 16.027 -3.761 -2.354 1.00 53.11 C ATOM 326 CD1 TYR A 20 15.002 -3.209 -1.594 1.00 63.43 C ATOM 327 CD2 TYR A 20 15.806 -4.994 -2.955 1.00 12.01 C ATOM 328 CE1 TYR A 20 13.796 -3.865 -1.438 1.00 64.10 C ATOM 329 CE2 TYR A 20 14.603 -5.656 -2.805 1.00 73.03 C ATOM 330 CZ TYR A 20 13.601 -5.088 -2.046 1.00 3.21 C ATOM 331 OH TYR A 20 12.402 -5.745 -1.893 1.00 52.23 O ATOM 0 H TYR A 20 19.532 -1.872 -2.345 1.00 34.24 H new ATOM 0 HA TYR A 20 16.962 -1.428 -1.151 1.00 34.42 H new ATOM 0 HB2 TYR A 20 17.292 -2.404 -3.405 1.00 70.54 H new ATOM 0 HB3 TYR A 20 18.131 -3.772 -2.702 1.00 70.54 H new ATOM 0 HD1 TYR A 20 15.151 -2.251 -1.118 1.00 63.43 H new ATOM 0 HD2 TYR A 20 16.588 -5.442 -3.550 1.00 12.01 H new ATOM 0 HE1 TYR A 20 13.010 -3.423 -0.843 1.00 64.10 H new ATOM 0 HE2 TYR A 20 14.448 -6.614 -3.280 1.00 73.03 H new ATOM 0 HH TYR A 20 12.428 -6.592 -2.386 1.00 52.23 H new ATOM 341 N LYS A 21 19.027 -3.560 0.203 1.00 51.41 N ATOM 342 CA LYS A 21 19.256 -4.408 1.366 1.00 23.13 C ATOM 343 C LYS A 21 19.167 -3.599 2.656 1.00 13.31 C ATOM 344 O LYS A 21 19.130 -4.161 3.750 1.00 13.12 O ATOM 345 CB LYS A 21 20.627 -5.083 1.269 1.00 14.42 C ATOM 346 CG LYS A 21 21.774 -4.105 1.082 1.00 52.13 C ATOM 347 CD LYS A 21 22.808 -4.639 0.105 1.00 31.41 C ATOM 348 CE LYS A 21 23.496 -5.883 0.647 1.00 50.10 C ATOM 349 NZ LYS A 21 24.518 -6.408 -0.300 1.00 23.22 N ATOM 0 H LYS A 21 19.856 -3.396 -0.369 1.00 51.41 H new ATOM 0 HA LYS A 21 18.481 -5.174 1.384 1.00 23.13 H new ATOM 0 HB2 LYS A 21 20.801 -5.665 2.174 1.00 14.42 H new ATOM 0 HB3 LYS A 21 20.619 -5.785 0.435 1.00 14.42 H new ATOM 0 HG2 LYS A 21 21.386 -3.153 0.719 1.00 52.13 H new ATOM 0 HG3 LYS A 21 22.248 -3.910 2.044 1.00 52.13 H new ATOM 0 HD2 LYS A 21 22.327 -4.873 -0.845 1.00 31.41 H new ATOM 0 HD3 LYS A 21 23.552 -3.869 -0.096 1.00 31.41 H new ATOM 0 HE2 LYS A 21 23.970 -5.650 1.600 1.00 50.10 H new ATOM 0 HE3 LYS A 21 22.751 -6.654 0.842 1.00 50.10 H new ATOM 0 HZ1 LYS A 21 24.964 -7.255 0.105 1.00 23.22 H new ATOM 0 HZ2 LYS A 21 24.062 -6.655 -1.201 1.00 23.22 H new ATOM 0 HZ3 LYS A 21 25.243 -5.681 -0.466 1.00 23.22 H new ATOM 363 N GLN A 22 19.131 -2.277 2.519 1.00 72.21 N ATOM 364 CA GLN A 22 19.045 -1.392 3.674 1.00 15.31 C ATOM 365 C GLN A 22 17.663 -0.752 3.768 1.00 61.31 C ATOM 366 O GLN A 22 16.952 -0.931 4.757 1.00 11.22 O ATOM 367 CB GLN A 22 20.118 -0.305 3.592 1.00 60.23 C ATOM 368 CG GLN A 22 21.528 -0.853 3.443 1.00 22.24 C ATOM 369 CD GLN A 22 22.307 -0.821 4.744 1.00 53.12 C ATOM 370 OE1 GLN A 22 22.085 0.043 5.592 1.00 14.34 O ATOM 371 NE2 GLN A 22 23.226 -1.765 4.907 1.00 33.25 N ATOM 0 H GLN A 22 19.160 -1.796 1.620 1.00 72.21 H new ATOM 0 HA GLN A 22 19.211 -1.990 4.570 1.00 15.31 H new ATOM 0 HB2 GLN A 22 19.899 0.347 2.746 1.00 60.23 H new ATOM 0 HB3 GLN A 22 20.069 0.311 4.490 1.00 60.23 H new ATOM 0 HG2 GLN A 22 21.478 -1.879 3.079 1.00 22.24 H new ATOM 0 HG3 GLN A 22 22.062 -0.273 2.690 1.00 22.24 H new ATOM 0 HE21 GLN A 22 23.376 -2.462 4.177 1.00 33.25 H new ATOM 0 HE22 GLN A 22 23.782 -1.794 5.762 1.00 33.25 H new ATOM 380 N ILE A 23 17.290 -0.007 2.733 1.00 21.01 N ATOM 381 CA ILE A 23 15.994 0.658 2.699 1.00 14.12 C ATOM 382 C ILE A 23 14.868 -0.314 3.036 1.00 1.03 C ATOM 383 O ILE A 23 13.870 0.065 3.649 1.00 61.33 O ATOM 384 CB ILE A 23 15.719 1.286 1.320 1.00 73.31 C ATOM 385 CG1 ILE A 23 16.756 2.367 1.011 1.00 2.25 C ATOM 386 CG2 ILE A 23 14.312 1.864 1.272 1.00 44.20 C ATOM 387 CD1 ILE A 23 17.093 2.480 -0.459 1.00 74.00 C ATOM 0 H ILE A 23 17.867 0.151 1.907 1.00 21.01 H new ATOM 0 HA ILE A 23 16.026 1.448 3.449 1.00 14.12 H new ATOM 0 HB ILE A 23 15.797 0.508 0.561 1.00 73.31 H new ATOM 0 HG12 ILE A 23 16.383 3.328 1.365 1.00 2.25 H new ATOM 0 HG13 ILE A 23 17.668 2.154 1.569 1.00 2.25 H new ATOM 0 HG21 ILE A 23 14.133 2.304 0.291 1.00 44.20 H new ATOM 0 HG22 ILE A 23 13.586 1.071 1.452 1.00 44.20 H new ATOM 0 HG23 ILE A 23 14.208 2.632 2.039 1.00 44.20 H new ATOM 0 HD11 ILE A 23 17.834 3.266 -0.603 1.00 74.00 H new ATOM 0 HD12 ILE A 23 17.496 1.532 -0.814 1.00 74.00 H new ATOM 0 HD13 ILE A 23 16.192 2.724 -1.021 1.00 74.00 H new ATOM 399 N MET A 24 15.037 -1.569 2.634 1.00 63.13 N ATOM 400 CA MET A 24 14.036 -2.597 2.896 1.00 5.10 C ATOM 401 C MET A 24 14.157 -3.121 4.323 1.00 31.24 C ATOM 402 O MET A 24 13.168 -3.194 5.052 1.00 1.43 O ATOM 403 CB MET A 24 14.186 -3.750 1.902 1.00 23.43 C ATOM 404 CG MET A 24 12.881 -4.472 1.607 1.00 3.05 C ATOM 405 SD MET A 24 12.345 -5.523 2.971 1.00 65.10 S ATOM 406 CE MET A 24 13.057 -7.094 2.487 1.00 21.03 C ATOM 0 H MET A 24 15.857 -1.899 2.126 1.00 63.13 H new ATOM 0 HA MET A 24 13.050 -2.149 2.775 1.00 5.10 H new ATOM 0 HB2 MET A 24 14.597 -3.364 0.969 1.00 23.43 H new ATOM 0 HB3 MET A 24 14.907 -4.466 2.295 1.00 23.43 H new ATOM 0 HG2 MET A 24 12.105 -3.738 1.392 1.00 3.05 H new ATOM 0 HG3 MET A 24 13.001 -5.080 0.710 1.00 3.05 H new ATOM 0 HE1 MET A 24 12.812 -7.850 3.233 1.00 21.03 H new ATOM 0 HE2 MET A 24 12.653 -7.394 1.520 1.00 21.03 H new ATOM 0 HE3 MET A 24 14.140 -6.995 2.412 1.00 21.03 H new ATOM 416 N GLN A 25 15.374 -3.485 4.715 1.00 72.44 N ATOM 417 CA GLN A 25 15.622 -4.004 6.055 1.00 54.12 C ATOM 418 C GLN A 25 15.236 -2.978 7.115 1.00 34.13 C ATOM 419 O GLN A 25 15.013 -3.324 8.276 1.00 52.52 O ATOM 420 CB GLN A 25 17.094 -4.388 6.212 1.00 51.13 C ATOM 421 CG GLN A 25 17.966 -3.256 6.732 1.00 73.34 C ATOM 422 CD GLN A 25 18.119 -3.283 8.240 1.00 53.14 C ATOM 423 OE1 GLN A 25 17.475 -2.514 8.954 1.00 4.41 O ATOM 424 NE2 GLN A 25 18.974 -4.171 8.733 1.00 74.44 N ATOM 0 H GLN A 25 16.203 -3.430 4.124 1.00 72.44 H new ATOM 0 HA GLN A 25 15.006 -4.892 6.193 1.00 54.12 H new ATOM 0 HB2 GLN A 25 17.169 -5.236 6.893 1.00 51.13 H new ATOM 0 HB3 GLN A 25 17.479 -4.719 5.248 1.00 51.13 H new ATOM 0 HG2 GLN A 25 18.951 -3.319 6.269 1.00 73.34 H new ATOM 0 HG3 GLN A 25 17.533 -2.302 6.431 1.00 73.34 H new ATOM 0 HE21 GLN A 25 19.487 -4.789 8.104 1.00 74.44 H new ATOM 0 HE22 GLN A 25 19.118 -4.235 9.741 1.00 74.44 H new ATOM 433 N PHE A 26 15.159 -1.715 6.709 1.00 35.04 N ATOM 434 CA PHE A 26 14.801 -0.638 7.625 1.00 33.22 C ATOM 435 C PHE A 26 13.285 -0.524 7.765 1.00 25.33 C ATOM 436 O PHE A 26 12.743 -0.634 8.866 1.00 44.15 O ATOM 437 CB PHE A 26 15.380 0.690 7.135 1.00 1.51 C ATOM 438 CG PHE A 26 16.858 0.822 7.367 1.00 23.22 C ATOM 439 CD1 PHE A 26 17.422 0.427 8.570 1.00 71.43 C ATOM 440 CD2 PHE A 26 17.684 1.340 6.383 1.00 62.23 C ATOM 441 CE1 PHE A 26 18.782 0.547 8.786 1.00 54.10 C ATOM 442 CE2 PHE A 26 19.045 1.462 6.593 1.00 12.31 C ATOM 443 CZ PHE A 26 19.594 1.064 7.796 1.00 2.41 C ATOM 0 H PHE A 26 15.340 -1.412 5.752 1.00 35.04 H new ATOM 0 HA PHE A 26 15.222 -0.871 8.603 1.00 33.22 H new ATOM 0 HB2 PHE A 26 15.177 0.794 6.069 1.00 1.51 H new ATOM 0 HB3 PHE A 26 14.867 1.509 7.639 1.00 1.51 H new ATOM 0 HD1 PHE A 26 16.792 0.021 9.347 1.00 71.43 H new ATOM 0 HD2 PHE A 26 17.260 1.652 5.440 1.00 62.23 H new ATOM 0 HE1 PHE A 26 19.209 0.237 9.728 1.00 54.10 H new ATOM 0 HE2 PHE A 26 19.678 1.868 5.818 1.00 12.31 H new ATOM 0 HZ PHE A 26 20.657 1.157 7.962 1.00 2.41 H new ATOM 453 N ILE A 27 12.609 -0.303 6.643 1.00 33.35 N ATOM 454 CA ILE A 27 11.157 -0.175 6.641 1.00 73.04 C ATOM 455 C ILE A 27 10.500 -1.342 7.371 1.00 3.41 C ATOM 456 O ILE A 27 9.425 -1.198 7.951 1.00 30.42 O ATOM 457 CB ILE A 27 10.601 -0.104 5.206 1.00 33.11 C ATOM 458 CG1 ILE A 27 11.063 -1.317 4.396 1.00 31.11 C ATOM 459 CG2 ILE A 27 11.038 1.188 4.532 1.00 70.31 C ATOM 460 CD1 ILE A 27 10.476 -1.373 3.003 1.00 0.40 C ATOM 0 H ILE A 27 13.043 -0.209 5.725 1.00 33.35 H new ATOM 0 HA ILE A 27 10.922 0.754 7.161 1.00 73.04 H new ATOM 0 HB ILE A 27 9.512 -0.116 5.253 1.00 33.11 H new ATOM 0 HG12 ILE A 27 12.150 -1.302 4.323 1.00 31.11 H new ATOM 0 HG13 ILE A 27 10.792 -2.226 4.932 1.00 31.11 H new ATOM 0 HG21 ILE A 27 10.637 1.223 3.519 1.00 70.31 H new ATOM 0 HG22 ILE A 27 10.664 2.039 5.100 1.00 70.31 H new ATOM 0 HG23 ILE A 27 12.127 1.228 4.493 1.00 70.31 H new ATOM 0 HD11 ILE A 27 10.847 -2.259 2.487 1.00 0.40 H new ATOM 0 HD12 ILE A 27 9.389 -1.420 3.068 1.00 0.40 H new ATOM 0 HD13 ILE A 27 10.768 -0.481 2.449 1.00 0.40 H new ATOM 472 N GLY A 28 11.157 -2.497 7.340 1.00 71.43 N ATOM 473 CA GLY A 28 10.623 -3.672 8.004 1.00 61.10 C ATOM 474 C GLY A 28 10.362 -3.436 9.478 1.00 11.13 C ATOM 475 O GLY A 28 9.569 -4.146 10.096 1.00 62.23 O ATOM 0 H GLY A 28 12.049 -2.640 6.867 1.00 71.43 H new ATOM 0 HA2 GLY A 28 9.695 -3.970 7.517 1.00 61.10 H new ATOM 0 HA3 GLY A 28 11.323 -4.500 7.890 1.00 61.10 H new ATOM 479 N GLU A 29 11.032 -2.436 10.044 1.00 74.52 N ATOM 480 CA GLU A 29 10.869 -2.111 11.456 1.00 71.31 C ATOM 481 C GLU A 29 9.821 -1.019 11.645 1.00 15.33 C ATOM 482 O GLU A 29 8.700 -1.287 12.076 1.00 53.51 O ATOM 483 CB GLU A 29 12.203 -1.663 12.056 1.00 41.31 C ATOM 484 CG GLU A 29 12.075 -1.068 13.448 1.00 20.23 C ATOM 485 CD GLU A 29 11.534 -2.061 14.459 1.00 51.31 C ATOM 486 OE1 GLU A 29 12.256 -3.025 14.788 1.00 43.10 O ATOM 487 OE2 GLU A 29 10.389 -1.874 14.920 1.00 12.14 O ATOM 0 H GLU A 29 11.692 -1.838 9.547 1.00 74.52 H new ATOM 0 HA GLU A 29 10.530 -3.009 11.973 1.00 71.31 H new ATOM 0 HB2 GLU A 29 12.879 -2.517 12.096 1.00 41.31 H new ATOM 0 HB3 GLU A 29 12.660 -0.926 11.396 1.00 41.31 H new ATOM 0 HG2 GLU A 29 13.051 -0.714 13.779 1.00 20.23 H new ATOM 0 HG3 GLU A 29 11.417 -0.200 13.409 1.00 20.23 H new ATOM 494 N GLY A 30 10.195 0.215 11.320 1.00 13.33 N ATOM 495 CA GLY A 30 9.277 1.330 11.462 1.00 53.31 C ATOM 496 C GLY A 30 9.936 2.664 11.175 1.00 43.44 C ATOM 497 O GLY A 30 9.767 3.623 11.928 1.00 11.01 O ATOM 0 H GLY A 30 11.117 0.462 10.961 1.00 13.33 H new ATOM 0 HA2 GLY A 30 8.434 1.191 10.785 1.00 53.31 H new ATOM 0 HA3 GLY A 30 8.874 1.338 12.475 1.00 53.31 H new ATOM 501 N TRP A 31 10.691 2.726 10.084 1.00 42.32 N ATOM 502 CA TRP A 31 11.380 3.953 9.700 1.00 4.21 C ATOM 503 C TRP A 31 10.386 5.021 9.257 1.00 32.45 C ATOM 504 O TRP A 31 9.176 4.795 9.262 1.00 62.45 O ATOM 505 CB TRP A 31 12.379 3.671 8.576 1.00 11.41 C ATOM 506 CG TRP A 31 13.744 3.303 9.073 1.00 41.21 C ATOM 507 CD1 TRP A 31 14.048 2.354 10.006 1.00 21.15 C ATOM 508 CD2 TRP A 31 14.989 3.879 8.663 1.00 2.34 C ATOM 509 NE1 TRP A 31 15.407 2.305 10.202 1.00 3.20 N ATOM 510 CE2 TRP A 31 16.007 3.230 9.389 1.00 2.44 C ATOM 511 CE3 TRP A 31 15.344 4.878 7.753 1.00 54.41 C ATOM 512 CZ2 TRP A 31 17.353 3.551 9.232 1.00 20.32 C ATOM 513 CZ3 TRP A 31 16.680 5.195 7.598 1.00 13.34 C ATOM 514 CH2 TRP A 31 17.671 4.533 8.334 1.00 23.11 C ATOM 0 H TRP A 31 10.842 1.941 9.450 1.00 42.32 H new ATOM 0 HA TRP A 31 11.919 4.325 10.571 1.00 4.21 H new ATOM 0 HB2 TRP A 31 11.996 2.862 7.954 1.00 11.41 H new ATOM 0 HB3 TRP A 31 12.457 4.552 7.940 1.00 11.41 H new ATOM 0 HD1 TRP A 31 13.326 1.733 10.515 1.00 21.15 H new ATOM 0 HE1 TRP A 31 15.891 1.681 10.848 1.00 3.20 H new ATOM 0 HE3 TRP A 31 14.587 5.394 7.181 1.00 54.41 H new ATOM 0 HZ2 TRP A 31 18.119 3.043 9.799 1.00 20.32 H new ATOM 0 HZ3 TRP A 31 16.965 5.966 6.898 1.00 13.34 H new ATOM 0 HH2 TRP A 31 18.707 4.803 8.190 1.00 23.11 H new ATOM 525 N ALA A 32 10.903 6.184 8.876 1.00 23.21 N ATOM 526 CA ALA A 32 10.060 7.285 8.428 1.00 12.15 C ATOM 527 C ALA A 32 10.008 7.353 6.906 1.00 40.20 C ATOM 528 O ALA A 32 10.461 6.437 6.219 1.00 41.53 O ATOM 529 CB ALA A 32 10.563 8.602 9.001 1.00 63.11 C ATOM 0 H ALA A 32 11.902 6.388 8.869 1.00 23.21 H new ATOM 0 HA ALA A 32 9.048 7.106 8.792 1.00 12.15 H new ATOM 0 HB1 ALA A 32 9.924 9.416 8.658 1.00 63.11 H new ATOM 0 HB2 ALA A 32 10.541 8.557 10.090 1.00 63.11 H new ATOM 0 HB3 ALA A 32 11.585 8.778 8.666 1.00 63.11 H new ATOM 535 N ILE A 33 9.453 8.443 6.386 1.00 72.53 N ATOM 536 CA ILE A 33 9.343 8.629 4.944 1.00 13.13 C ATOM 537 C ILE A 33 10.465 9.518 4.418 1.00 75.33 C ATOM 538 O ILE A 33 10.735 9.547 3.218 1.00 1.40 O ATOM 539 CB ILE A 33 7.987 9.250 4.559 1.00 2.51 C ATOM 540 CG1 ILE A 33 7.805 9.230 3.040 1.00 44.10 C ATOM 541 CG2 ILE A 33 7.886 10.672 5.091 1.00 11.20 C ATOM 542 CD1 ILE A 33 6.385 9.502 2.598 1.00 74.33 C ATOM 0 H ILE A 33 9.073 9.210 6.941 1.00 72.53 H new ATOM 0 HA ILE A 33 9.423 7.641 4.490 1.00 13.13 H new ATOM 0 HB ILE A 33 7.191 8.657 5.009 1.00 2.51 H new ATOM 0 HG12 ILE A 33 8.465 9.974 2.593 1.00 44.10 H new ATOM 0 HG13 ILE A 33 8.116 8.258 2.658 1.00 44.10 H new ATOM 0 HG21 ILE A 33 6.922 11.098 4.811 1.00 11.20 H new ATOM 0 HG22 ILE A 33 7.976 10.661 6.177 1.00 11.20 H new ATOM 0 HG23 ILE A 33 8.687 11.277 4.666 1.00 11.20 H new ATOM 0 HD11 ILE A 33 6.331 9.472 1.510 1.00 74.33 H new ATOM 0 HD12 ILE A 33 5.722 8.744 3.015 1.00 74.33 H new ATOM 0 HD13 ILE A 33 6.077 10.486 2.950 1.00 74.33 H new ATOM 554 N ASN A 34 11.115 10.239 5.324 1.00 4.44 N ATOM 555 CA ASN A 34 12.210 11.128 4.951 1.00 12.45 C ATOM 556 C ASN A 34 13.556 10.530 5.349 1.00 11.40 C ATOM 557 O ASN A 34 14.598 10.907 4.813 1.00 2.40 O ATOM 558 CB ASN A 34 12.031 12.496 5.613 1.00 4.32 C ATOM 559 CG ASN A 34 12.672 13.614 4.813 1.00 60.32 C ATOM 560 OD1 ASN A 34 13.602 13.384 4.040 1.00 42.13 O ATOM 561 ND2 ASN A 34 12.176 14.832 4.995 1.00 33.25 N ATOM 0 H ASN A 34 10.903 10.226 6.322 1.00 4.44 H new ATOM 0 HA ASN A 34 12.193 11.250 3.868 1.00 12.45 H new ATOM 0 HB2 ASN A 34 10.967 12.702 5.733 1.00 4.32 H new ATOM 0 HB3 ASN A 34 12.466 12.473 6.612 1.00 4.32 H new ATOM 0 HD21 ASN A 34 12.567 15.623 4.484 1.00 33.25 H new ATOM 0 HD22 ASN A 34 11.404 14.976 5.646 1.00 33.25 H new ATOM 568 N LYS A 35 13.526 9.595 6.292 1.00 21.02 N ATOM 569 CA LYS A 35 14.742 8.942 6.762 1.00 44.04 C ATOM 570 C LYS A 35 15.466 8.249 5.612 1.00 62.32 C ATOM 571 O LYS A 35 16.577 8.633 5.243 1.00 15.14 O ATOM 572 CB LYS A 35 14.410 7.925 7.856 1.00 2.31 C ATOM 573 CG LYS A 35 13.758 8.542 9.082 1.00 43.14 C ATOM 574 CD LYS A 35 14.795 9.075 10.056 1.00 43.20 C ATOM 575 CE LYS A 35 14.151 9.561 11.345 1.00 32.54 C ATOM 576 NZ LYS A 35 13.912 8.444 12.301 1.00 71.53 N ATOM 0 H LYS A 35 12.672 9.272 6.746 1.00 21.02 H new ATOM 0 HA LYS A 35 15.399 9.708 7.174 1.00 44.04 H new ATOM 0 HB2 LYS A 35 13.745 7.165 7.445 1.00 2.31 H new ATOM 0 HB3 LYS A 35 15.326 7.417 8.159 1.00 2.31 H new ATOM 0 HG2 LYS A 35 13.096 9.352 8.775 1.00 43.14 H new ATOM 0 HG3 LYS A 35 13.139 7.796 9.580 1.00 43.14 H new ATOM 0 HD2 LYS A 35 15.519 8.292 10.282 1.00 43.20 H new ATOM 0 HD3 LYS A 35 15.345 9.894 9.592 1.00 43.20 H new ATOM 0 HE2 LYS A 35 14.793 10.308 11.812 1.00 32.54 H new ATOM 0 HE3 LYS A 35 13.205 10.052 11.116 1.00 32.54 H new ATOM 0 HZ1 LYS A 35 13.472 8.816 13.167 1.00 71.53 H new ATOM 0 HZ2 LYS A 35 13.279 7.743 11.865 1.00 71.53 H new ATOM 0 HZ3 LYS A 35 14.818 7.992 12.540 1.00 71.53 H new ATOM 590 N ILE A 36 14.830 7.227 5.048 1.00 0.24 N ATOM 591 CA ILE A 36 15.413 6.483 3.939 1.00 50.00 C ATOM 592 C ILE A 36 15.922 7.424 2.853 1.00 43.52 C ATOM 593 O ILE A 36 16.911 7.134 2.179 1.00 25.05 O ATOM 594 CB ILE A 36 14.396 5.506 3.320 1.00 12.12 C ATOM 595 CG1 ILE A 36 13.022 6.170 3.208 1.00 73.40 C ATOM 596 CG2 ILE A 36 14.310 4.234 4.151 1.00 12.50 C ATOM 597 CD1 ILE A 36 12.042 5.391 2.358 1.00 43.02 C ATOM 0 H ILE A 36 13.911 6.896 5.341 1.00 0.24 H new ATOM 0 HA ILE A 36 16.250 5.915 4.346 1.00 50.00 H new ATOM 0 HB ILE A 36 14.733 5.240 2.318 1.00 12.12 H new ATOM 0 HG12 ILE A 36 12.605 6.294 4.207 1.00 73.40 H new ATOM 0 HG13 ILE A 36 13.143 7.168 2.787 1.00 73.40 H new ATOM 0 HG21 ILE A 36 13.587 3.553 3.701 1.00 12.50 H new ATOM 0 HG22 ILE A 36 15.288 3.754 4.184 1.00 12.50 H new ATOM 0 HG23 ILE A 36 13.993 4.482 5.164 1.00 12.50 H new ATOM 0 HD11 ILE A 36 11.090 5.920 2.323 1.00 43.02 H new ATOM 0 HD12 ILE A 36 12.438 5.289 1.348 1.00 43.02 H new ATOM 0 HD13 ILE A 36 11.891 4.402 2.790 1.00 43.02 H new ATOM 609 N ILE A 37 15.241 8.554 2.689 1.00 22.43 N ATOM 610 CA ILE A 37 15.627 9.539 1.687 1.00 14.21 C ATOM 611 C ILE A 37 16.984 10.153 2.013 1.00 60.20 C ATOM 612 O ILE A 37 17.959 9.948 1.290 1.00 62.20 O ATOM 613 CB ILE A 37 14.581 10.664 1.573 1.00 43.50 C ATOM 614 CG1 ILE A 37 13.215 10.085 1.201 1.00 12.11 C ATOM 615 CG2 ILE A 37 15.023 11.696 0.545 1.00 30.52 C ATOM 616 CD1 ILE A 37 12.114 11.121 1.148 1.00 35.32 C ATOM 0 H ILE A 37 14.420 8.809 3.237 1.00 22.43 H new ATOM 0 HA ILE A 37 15.689 9.013 0.734 1.00 14.21 H new ATOM 0 HB ILE A 37 14.493 11.158 2.541 1.00 43.50 H new ATOM 0 HG12 ILE A 37 13.289 9.595 0.230 1.00 12.11 H new ATOM 0 HG13 ILE A 37 12.945 9.317 1.926 1.00 12.11 H new ATOM 0 HG21 ILE A 37 14.274 12.485 0.476 1.00 30.52 H new ATOM 0 HG22 ILE A 37 15.977 12.127 0.849 1.00 30.52 H new ATOM 0 HG23 ILE A 37 15.136 11.216 -0.427 1.00 30.52 H new ATOM 0 HD11 ILE A 37 11.174 10.640 0.878 1.00 35.32 H new ATOM 0 HD12 ILE A 37 12.012 11.594 2.125 1.00 35.32 H new ATOM 0 HD13 ILE A 37 12.361 11.877 0.403 1.00 35.32 H new ATOM 628 N ASP A 38 17.040 10.905 3.107 1.00 72.33 N ATOM 629 CA ASP A 38 18.279 11.546 3.531 1.00 13.41 C ATOM 630 C ASP A 38 19.362 10.508 3.805 1.00 2.11 C ATOM 631 O ASP A 38 20.551 10.826 3.817 1.00 44.12 O ATOM 632 CB ASP A 38 18.037 12.392 4.782 1.00 4.32 C ATOM 633 CG ASP A 38 17.699 11.548 5.995 1.00 12.33 C ATOM 634 OD1 ASP A 38 18.598 10.840 6.495 1.00 50.44 O ATOM 635 OD2 ASP A 38 16.534 11.595 6.445 1.00 44.02 O ATOM 0 H ASP A 38 16.242 11.085 3.716 1.00 72.33 H new ATOM 0 HA ASP A 38 18.619 12.194 2.723 1.00 13.41 H new ATOM 0 HB2 ASP A 38 18.926 12.986 4.993 1.00 4.32 H new ATOM 0 HB3 ASP A 38 17.223 13.092 4.592 1.00 4.32 H new ATOM 640 N TRP A 39 18.943 9.268 4.026 1.00 71.50 N ATOM 641 CA TRP A 39 19.878 8.183 4.301 1.00 30.53 C ATOM 642 C TRP A 39 20.640 7.788 3.041 1.00 32.51 C ATOM 643 O TRP A 39 21.869 7.707 3.048 1.00 54.14 O ATOM 644 CB TRP A 39 19.133 6.970 4.863 1.00 3.31 C ATOM 645 CG TRP A 39 20.043 5.852 5.274 1.00 42.31 C ATOM 646 CD1 TRP A 39 20.531 5.611 6.527 1.00 73.35 C ATOM 647 CD2 TRP A 39 20.575 4.826 4.429 1.00 3.12 C ATOM 648 NE1 TRP A 39 21.334 4.496 6.511 1.00 1.03 N ATOM 649 CE2 TRP A 39 21.377 3.996 5.237 1.00 70.21 C ATOM 650 CE3 TRP A 39 20.451 4.526 3.070 1.00 41.50 C ATOM 651 CZ2 TRP A 39 22.050 2.889 4.728 1.00 64.41 C ATOM 652 CZ3 TRP A 39 21.120 3.427 2.566 1.00 4.43 C ATOM 653 CH2 TRP A 39 21.911 2.619 3.394 1.00 61.24 C ATOM 0 H TRP A 39 17.962 8.988 4.020 1.00 71.50 H new ATOM 0 HA TRP A 39 20.596 8.535 5.042 1.00 30.53 H new ATOM 0 HB2 TRP A 39 18.542 7.283 5.724 1.00 3.31 H new ATOM 0 HB3 TRP A 39 18.434 6.602 4.112 1.00 3.31 H new ATOM 0 HD1 TRP A 39 20.317 6.208 7.401 1.00 73.35 H new ATOM 0 HE1 TRP A 39 21.820 4.104 7.318 1.00 1.03 H new ATOM 0 HE3 TRP A 39 19.843 5.142 2.425 1.00 41.50 H new ATOM 0 HZ2 TRP A 39 22.661 2.265 5.364 1.00 64.41 H new ATOM 0 HZ3 TRP A 39 21.032 3.187 1.517 1.00 4.43 H new ATOM 0 HH2 TRP A 39 22.421 1.766 2.971 1.00 61.24 H new ATOM 664 N ILE A 40 19.904 7.543 1.962 1.00 31.43 N ATOM 665 CA ILE A 40 20.512 7.157 0.695 1.00 52.42 C ATOM 666 C ILE A 40 21.447 8.246 0.180 1.00 11.52 C ATOM 667 O ILE A 40 22.642 8.017 -0.007 1.00 51.04 O ATOM 668 CB ILE A 40 19.444 6.865 -0.376 1.00 1.11 C ATOM 669 CG1 ILE A 40 18.540 5.716 0.074 1.00 23.54 C ATOM 670 CG2 ILE A 40 20.104 6.537 -1.707 1.00 24.14 C ATOM 671 CD1 ILE A 40 17.157 5.760 -0.536 1.00 31.20 C ATOM 0 H ILE A 40 18.886 7.605 1.940 1.00 31.43 H new ATOM 0 HA ILE A 40 21.084 6.249 0.883 1.00 52.42 H new ATOM 0 HB ILE A 40 18.830 7.756 -0.507 1.00 1.11 H new ATOM 0 HG12 ILE A 40 19.013 4.769 -0.186 1.00 23.54 H new ATOM 0 HG13 ILE A 40 18.450 5.739 1.160 1.00 23.54 H new ATOM 0 HG21 ILE A 40 19.336 6.333 -2.453 1.00 24.14 H new ATOM 0 HG22 ILE A 40 20.710 7.383 -2.031 1.00 24.14 H new ATOM 0 HG23 ILE A 40 20.740 5.659 -1.591 1.00 24.14 H new ATOM 0 HD11 ILE A 40 16.572 4.915 -0.172 1.00 31.20 H new ATOM 0 HD12 ILE A 40 16.665 6.691 -0.254 1.00 31.20 H new ATOM 0 HD13 ILE A 40 17.236 5.705 -1.622 1.00 31.20 H new ATOM 683 N LYS A 41 20.895 9.434 -0.045 1.00 44.12 N ATOM 684 CA LYS A 41 21.679 10.562 -0.535 1.00 63.32 C ATOM 685 C LYS A 41 22.919 10.778 0.327 1.00 13.31 C ATOM 686 O LYS A 41 23.950 11.246 -0.156 1.00 40.20 O ATOM 687 CB LYS A 41 20.827 11.833 -0.551 1.00 45.00 C ATOM 688 CG LYS A 41 20.445 12.326 0.834 1.00 44.53 C ATOM 689 CD LYS A 41 19.581 13.574 0.762 1.00 33.13 C ATOM 690 CE LYS A 41 20.307 14.717 0.070 1.00 24.13 C ATOM 691 NZ LYS A 41 19.769 16.044 0.478 1.00 52.12 N ATOM 0 H LYS A 41 19.907 9.640 0.104 1.00 44.12 H new ATOM 0 HA LYS A 41 22.000 10.335 -1.552 1.00 63.32 H new ATOM 0 HB2 LYS A 41 21.374 12.620 -1.070 1.00 45.00 H new ATOM 0 HB3 LYS A 41 19.919 11.645 -1.124 1.00 45.00 H new ATOM 0 HG2 LYS A 41 19.908 11.541 1.366 1.00 44.53 H new ATOM 0 HG3 LYS A 41 21.347 12.539 1.407 1.00 44.53 H new ATOM 0 HD2 LYS A 41 18.660 13.349 0.225 1.00 33.13 H new ATOM 0 HD3 LYS A 41 19.297 13.879 1.769 1.00 33.13 H new ATOM 0 HE2 LYS A 41 21.370 14.668 0.306 1.00 24.13 H new ATOM 0 HE3 LYS A 41 20.215 14.604 -1.010 1.00 24.13 H new ATOM 0 HZ1 LYS A 41 20.290 16.797 -0.016 1.00 52.12 H new ATOM 0 HZ2 LYS A 41 18.761 16.101 0.230 1.00 52.12 H new ATOM 0 HZ3 LYS A 41 19.880 16.163 1.505 1.00 52.12 H new ATOM 705 N LYS A 42 22.812 10.434 1.606 1.00 73.11 N ATOM 706 CA LYS A 42 23.924 10.588 2.536 1.00 62.31 C ATOM 707 C LYS A 42 25.075 9.658 2.166 1.00 62.32 C ATOM 708 O LYS A 42 26.243 10.046 2.220 1.00 55.42 O ATOM 709 CB LYS A 42 23.463 10.301 3.967 1.00 40.43 C ATOM 710 CG LYS A 42 23.185 11.555 4.779 1.00 63.25 C ATOM 711 CD LYS A 42 24.471 12.195 5.273 1.00 4.21 C ATOM 712 CE LYS A 42 24.757 11.826 6.721 1.00 41.13 C ATOM 713 NZ LYS A 42 25.643 10.634 6.825 1.00 71.44 N ATOM 0 H LYS A 42 21.965 10.046 2.022 1.00 73.11 H new ATOM 0 HA LYS A 42 24.277 11.617 2.474 1.00 62.31 H new ATOM 0 HB2 LYS A 42 22.560 9.692 3.934 1.00 40.43 H new ATOM 0 HB3 LYS A 42 24.226 9.711 4.474 1.00 40.43 H new ATOM 0 HG2 LYS A 42 22.633 12.270 4.169 1.00 63.25 H new ATOM 0 HG3 LYS A 42 22.551 11.306 5.630 1.00 63.25 H new ATOM 0 HD2 LYS A 42 25.302 11.876 4.644 1.00 4.21 H new ATOM 0 HD3 LYS A 42 24.398 13.279 5.180 1.00 4.21 H new ATOM 0 HE2 LYS A 42 25.225 12.671 7.226 1.00 41.13 H new ATOM 0 HE3 LYS A 42 23.818 11.627 7.237 1.00 41.13 H new ATOM 0 HZ1 LYS A 42 25.869 10.456 7.824 1.00 71.44 H new ATOM 0 HZ2 LYS A 42 25.158 9.805 6.426 1.00 71.44 H new ATOM 0 HZ3 LYS A 42 26.522 10.808 6.297 1.00 71.44 H new ATOM 727 N HIS A 43 24.739 8.428 1.789 1.00 51.23 N ATOM 728 CA HIS A 43 25.745 7.443 1.407 1.00 0.44 C ATOM 729 C HIS A 43 26.400 7.821 0.082 1.00 75.32 C ATOM 730 O HIS A 43 27.605 8.064 0.021 1.00 21.02 O ATOM 731 CB HIS A 43 25.115 6.054 1.301 1.00 1.33 C ATOM 732 CG HIS A 43 25.085 5.310 2.600 1.00 35.35 C ATOM 733 ND1 HIS A 43 25.547 4.018 2.739 1.00 73.14 N ATOM 734 CD2 HIS A 43 24.645 5.683 3.825 1.00 40.40 C ATOM 735 CE1 HIS A 43 25.391 3.629 3.991 1.00 21.43 C ATOM 736 NE2 HIS A 43 24.846 4.621 4.672 1.00 44.15 N ATOM 0 H HIS A 43 23.778 8.090 1.740 1.00 51.23 H new ATOM 0 HA HIS A 43 26.514 7.426 2.180 1.00 0.44 H new ATOM 0 HB2 HIS A 43 24.097 6.154 0.925 1.00 1.33 H new ATOM 0 HB3 HIS A 43 25.669 5.467 0.568 1.00 1.33 H new ATOM 0 HD2 HIS A 43 24.216 6.639 4.087 1.00 40.40 H new ATOM 0 HE1 HIS A 43 25.663 2.663 4.391 1.00 21.43 H new ATOM 0 HE2 HIS A 43 24.613 4.601 5.665 1.00 44.15 H new ATOM 744 N ILE A 44 25.598 7.866 -0.977 1.00 15.44 N ATOM 745 CA ILE A 44 26.099 8.214 -2.300 1.00 43.12 C ATOM 746 C ILE A 44 26.808 9.564 -2.282 1.00 50.32 C ATOM 747 O ILE A 44 27.732 9.803 -3.060 1.00 53.12 O ATOM 748 CB ILE A 44 24.964 8.257 -3.339 1.00 75.04 C ATOM 749 CG1 ILE A 44 23.947 9.340 -2.972 1.00 43.32 C ATOM 750 CG2 ILE A 44 24.285 6.899 -3.439 1.00 63.21 C ATOM 751 CD1 ILE A 44 22.893 9.564 -4.033 1.00 53.02 C ATOM 0 H ILE A 44 24.598 7.666 -0.944 1.00 15.44 H new ATOM 0 HA ILE A 44 26.809 7.437 -2.582 1.00 43.12 H new ATOM 0 HB ILE A 44 25.392 8.501 -4.311 1.00 75.04 H new ATOM 0 HG12 ILE A 44 23.458 9.066 -2.038 1.00 43.32 H new ATOM 0 HG13 ILE A 44 24.475 10.277 -2.792 1.00 43.32 H new ATOM 0 HG21 ILE A 44 23.485 6.946 -4.178 1.00 63.21 H new ATOM 0 HG22 ILE A 44 25.015 6.149 -3.742 1.00 63.21 H new ATOM 0 HG23 ILE A 44 23.868 6.628 -2.469 1.00 63.21 H new ATOM 0 HD11 ILE A 44 22.207 10.345 -3.705 1.00 53.02 H new ATOM 0 HD12 ILE A 44 23.372 9.869 -4.963 1.00 53.02 H new ATOM 0 HD13 ILE A 44 22.339 8.640 -4.197 1.00 53.02 H new