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+ -157:sc= -0.0689 (180deg=-0.392) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= 0.0285 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -137:sc= -0.258 (180deg=-1.63!) USER MOD Single : A 22 GLN : amide:sc= -0.518 K(o=-0.52,f=-2) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.21) USER MOD Single : A 29 GLN : amide:sc= -0.233 K(o=-0.23,f=1.1) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.693 USER MOD Single : A 35 GLN : amide:sc= -0.0476 X(o=-0.048,f=-0.048) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 0.824 -0.417 -6.714 1.00 63.21 N ATOM 57 CA ALA A 5 1.959 -0.126 -7.582 1.00 12.13 C ATOM 58 C ALA A 5 1.790 -0.785 -8.946 1.00 53.35 C ATOM 59 O ALA A 5 2.228 -0.249 -9.965 1.00 23.43 O ATOM 60 CB ALA A 5 3.254 -0.585 -6.929 1.00 21.03 C ATOM 0 HA ALA A 5 2.003 0.953 -7.732 1.00 12.13 H new ATOM 0 HB1 ALA A 5 4.093 -0.362 -7.588 1.00 21.03 H new ATOM 0 HB2 ALA A 5 3.388 -0.064 -5.981 1.00 21.03 H new ATOM 0 HB3 ALA A 5 3.210 -1.659 -6.749 1.00 21.03 H new ATOM 66 N LYS A 6 1.152 -1.950 -8.961 1.00 35.14 N ATOM 67 CA LYS A 6 0.923 -2.683 -10.200 1.00 44.03 C ATOM 68 C LYS A 6 -0.124 -1.984 -11.061 1.00 0.31 C ATOM 69 O LYS A 6 -0.103 -2.087 -12.288 1.00 75.02 O ATOM 70 CB LYS A 6 0.476 -4.114 -9.896 1.00 34.34 C ATOM 71 CG LYS A 6 1.383 -4.840 -8.918 1.00 20.43 C ATOM 72 CD LYS A 6 2.705 -5.222 -9.562 1.00 3.22 C ATOM 73 CE LYS A 6 2.600 -6.541 -10.312 1.00 11.21 C ATOM 74 NZ LYS A 6 2.405 -7.691 -9.387 1.00 34.14 N ATOM 0 H LYS A 6 0.784 -2.408 -8.127 1.00 35.14 H new ATOM 0 HA LYS A 6 1.862 -2.712 -10.753 1.00 44.03 H new ATOM 0 HB2 LYS A 6 -0.536 -4.091 -9.492 1.00 34.34 H new ATOM 0 HB3 LYS A 6 0.435 -4.678 -10.828 1.00 34.34 H new ATOM 0 HG2 LYS A 6 1.569 -4.204 -8.052 1.00 20.43 H new ATOM 0 HG3 LYS A 6 0.882 -5.737 -8.553 1.00 20.43 H new ATOM 0 HD2 LYS A 6 3.017 -4.435 -10.249 1.00 3.22 H new ATOM 0 HD3 LYS A 6 3.476 -5.299 -8.795 1.00 3.22 H new ATOM 0 HE2 LYS A 6 1.767 -6.494 -11.014 1.00 11.21 H new ATOM 0 HE3 LYS A 6 3.504 -6.697 -10.900 1.00 11.21 H new ATOM 0 HZ1 LYS A 6 2.720 -8.567 -9.851 1.00 34.14 H new ATOM 0 HZ2 LYS A 6 2.961 -7.539 -8.522 1.00 34.14 H new ATOM 0 HZ3 LYS A 6 1.398 -7.772 -9.141 1.00 34.14 H new ATOM 88 N LEU A 7 -1.037 -1.271 -10.411 1.00 34.23 N ATOM 89 CA LEU A 7 -2.093 -0.553 -11.117 1.00 5.10 C ATOM 90 C LEU A 7 -1.600 0.810 -11.592 1.00 4.33 C ATOM 91 O LEU A 7 -1.824 1.198 -12.738 1.00 43.53 O ATOM 92 CB LEU A 7 -3.313 -0.380 -10.211 1.00 50.43 C ATOM 93 CG LEU A 7 -3.620 -1.544 -9.269 1.00 74.11 C ATOM 94 CD1 LEU A 7 -4.687 -1.147 -8.260 1.00 62.12 C ATOM 95 CD2 LEU A 7 -4.060 -2.768 -10.060 1.00 15.35 C ATOM 0 H LEU A 7 -1.068 -1.174 -9.396 1.00 34.23 H new ATOM 0 HA LEU A 7 -2.378 -1.140 -11.990 1.00 5.10 H new ATOM 0 HB2 LEU A 7 -3.170 0.519 -9.611 1.00 50.43 H new ATOM 0 HB3 LEU A 7 -4.186 -0.208 -10.840 1.00 50.43 H new ATOM 0 HG LEU A 7 -2.710 -1.796 -8.724 1.00 74.11 H new ATOM 0 HD11 LEU A 7 -4.893 -1.988 -7.598 1.00 62.12 H new ATOM 0 HD12 LEU A 7 -4.334 -0.300 -7.672 1.00 62.12 H new ATOM 0 HD13 LEU A 7 -5.600 -0.868 -8.786 1.00 62.12 H new ATOM 0 HD21 LEU A 7 -4.274 -3.587 -9.374 1.00 15.35 H new ATOM 0 HD22 LEU A 7 -4.957 -2.529 -10.631 1.00 15.35 H new ATOM 0 HD23 LEU A 7 -3.264 -3.066 -10.742 1.00 15.35 H new ATOM 107 N VAL A 8 -0.925 1.532 -10.703 1.00 11.54 N ATOM 108 CA VAL A 8 -0.397 2.851 -11.031 1.00 51.23 C ATOM 109 C VAL A 8 0.718 2.754 -12.067 1.00 13.33 C ATOM 110 O VAL A 8 1.056 3.738 -12.724 1.00 12.45 O ATOM 111 CB VAL A 8 0.141 3.568 -9.779 1.00 3.30 C ATOM 112 CG1 VAL A 8 0.628 4.966 -10.131 1.00 72.34 C ATOM 113 CG2 VAL A 8 -0.926 3.624 -8.697 1.00 34.41 C ATOM 0 H VAL A 8 -0.731 1.225 -9.750 1.00 11.54 H new ATOM 0 HA VAL A 8 -1.224 3.429 -11.444 1.00 51.23 H new ATOM 0 HB VAL A 8 0.988 3.000 -9.393 1.00 3.30 H new ATOM 0 HG11 VAL A 8 1.004 5.457 -9.234 1.00 72.34 H new ATOM 0 HG12 VAL A 8 1.427 4.898 -10.869 1.00 72.34 H new ATOM 0 HG13 VAL A 8 -0.198 5.546 -10.543 1.00 72.34 H new ATOM 0 HG21 VAL A 8 -0.528 4.134 -7.820 1.00 34.41 H new ATOM 0 HG22 VAL A 8 -1.794 4.167 -9.070 1.00 34.41 H new ATOM 0 HG23 VAL A 8 -1.222 2.611 -8.425 1.00 34.41 H new ATOM 123 N ALA A 9 1.285 1.561 -12.207 1.00 71.34 N ATOM 124 CA ALA A 9 2.360 1.334 -13.165 1.00 42.00 C ATOM 125 C ALA A 9 1.935 1.736 -14.573 1.00 60.12 C ATOM 126 O ALA A 9 2.772 2.046 -15.421 1.00 61.33 O ATOM 127 CB ALA A 9 2.792 -0.125 -13.138 1.00 42.41 C ATOM 0 H ALA A 9 1.018 0.736 -11.669 1.00 71.34 H new ATOM 0 HA ALA A 9 3.207 1.957 -12.878 1.00 42.00 H new ATOM 0 HB1 ALA A 9 3.595 -0.280 -13.858 1.00 42.41 H new ATOM 0 HB2 ALA A 9 3.146 -0.381 -12.139 1.00 42.41 H new ATOM 0 HB3 ALA A 9 1.945 -0.760 -13.397 1.00 42.41 H new ATOM 133 N LYS A 10 0.629 1.728 -14.817 1.00 12.14 N ATOM 134 CA LYS A 10 0.091 2.092 -16.122 1.00 41.31 C ATOM 135 C LYS A 10 -0.842 3.293 -16.010 1.00 53.43 C ATOM 136 O LYS A 10 -0.761 4.232 -16.803 1.00 62.55 O ATOM 137 CB LYS A 10 -0.657 0.907 -16.737 1.00 42.21 C ATOM 138 CG LYS A 10 0.208 -0.327 -16.924 1.00 63.21 C ATOM 139 CD LYS A 10 0.111 -1.263 -15.731 1.00 13.54 C ATOM 140 CE LYS A 10 1.325 -2.174 -15.636 1.00 11.32 C ATOM 141 NZ LYS A 10 1.359 -3.170 -16.742 1.00 53.34 N ATOM 0 H LYS A 10 -0.077 1.473 -14.127 1.00 12.14 H new ATOM 0 HA LYS A 10 0.926 2.362 -16.769 1.00 41.31 H new ATOM 0 HB2 LYS A 10 -1.505 0.653 -16.100 1.00 42.21 H new ATOM 0 HB3 LYS A 10 -1.063 1.206 -17.704 1.00 42.21 H new ATOM 0 HG2 LYS A 10 -0.099 -0.854 -17.827 1.00 63.21 H new ATOM 0 HG3 LYS A 10 1.246 -0.026 -17.068 1.00 63.21 H new ATOM 0 HD2 LYS A 10 0.021 -0.679 -14.815 1.00 13.54 H new ATOM 0 HD3 LYS A 10 -0.793 -1.867 -15.814 1.00 13.54 H new ATOM 0 HE2 LYS A 10 2.233 -1.572 -15.661 1.00 11.32 H new ATOM 0 HE3 LYS A 10 1.314 -2.695 -14.679 1.00 11.32 H new ATOM 0 HZ1 LYS A 10 2.201 -3.772 -16.641 1.00 53.34 H new ATOM 0 HZ2 LYS A 10 0.504 -3.761 -16.703 1.00 53.34 H new ATOM 0 HZ3 LYS A 10 1.395 -2.674 -17.655 1.00 53.34 H new ATOM 155 N PHE A 11 -1.728 3.259 -15.020 1.00 22.30 N ATOM 156 CA PHE A 11 -2.676 4.345 -14.804 1.00 55.03 C ATOM 157 C PHE A 11 -1.949 5.642 -14.463 1.00 13.40 C ATOM 158 O PHE A 11 -1.881 6.562 -15.278 1.00 32.42 O ATOM 159 CB PHE A 11 -3.652 3.983 -13.682 1.00 42.51 C ATOM 160 CG PHE A 11 -4.419 2.718 -13.940 1.00 14.44 C ATOM 161 CD1 PHE A 11 -4.908 2.434 -15.205 1.00 11.34 C ATOM 162 CD2 PHE A 11 -4.652 1.813 -12.917 1.00 2.12 C ATOM 163 CE1 PHE A 11 -5.615 1.271 -15.444 1.00 14.31 C ATOM 164 CE2 PHE A 11 -5.358 0.648 -13.150 1.00 52.12 C ATOM 165 CZ PHE A 11 -5.840 0.376 -14.416 1.00 3.52 C ATOM 0 H PHE A 11 -1.809 2.490 -14.354 1.00 22.30 H new ATOM 0 HA PHE A 11 -3.235 4.495 -15.728 1.00 55.03 H new ATOM 0 HB2 PHE A 11 -3.098 3.879 -12.749 1.00 42.51 H new ATOM 0 HB3 PHE A 11 -4.356 4.804 -13.545 1.00 42.51 H new ATOM 0 HD1 PHE A 11 -4.735 3.129 -16.013 1.00 11.34 H new ATOM 0 HD2 PHE A 11 -4.277 2.021 -11.926 1.00 2.12 H new ATOM 0 HE1 PHE A 11 -5.992 1.062 -16.434 1.00 14.31 H new ATOM 0 HE2 PHE A 11 -5.533 -0.049 -12.344 1.00 52.12 H new ATOM 0 HZ PHE A 11 -6.391 -0.534 -14.601 1.00 3.52 H new ATOM 175 N GLY A 12 -1.407 5.709 -13.251 1.00 31.23 N ATOM 176 CA GLY A 12 -0.693 6.897 -12.822 1.00 1.04 C ATOM 177 C GLY A 12 -1.270 7.495 -11.554 1.00 34.40 C ATOM 178 O GLY A 12 -2.287 7.023 -11.045 1.00 53.11 O ATOM 0 H GLY A 12 -1.450 4.961 -12.558 1.00 31.23 H new ATOM 0 HA2 GLY A 12 0.355 6.647 -12.658 1.00 1.04 H new ATOM 0 HA3 GLY A 12 -0.723 7.642 -13.617 1.00 1.04 H new ATOM 182 N TRP A 13 -0.620 8.533 -11.042 1.00 54.53 N ATOM 183 CA TRP A 13 -1.075 9.195 -9.825 1.00 11.14 C ATOM 184 C TRP A 13 -2.392 9.926 -10.062 1.00 1.25 C ATOM 185 O TRP A 13 -3.372 9.738 -9.341 1.00 33.20 O ATOM 186 CB TRP A 13 -0.014 10.178 -9.327 1.00 70.00 C ATOM 187 CG TRP A 13 1.385 9.765 -9.669 1.00 64.13 C ATOM 188 CD1 TRP A 13 2.266 10.437 -10.468 1.00 62.10 C ATOM 189 CD2 TRP A 13 2.064 8.585 -9.225 1.00 13.04 C ATOM 190 NE1 TRP A 13 3.451 9.746 -10.547 1.00 22.34 N ATOM 191 CE2 TRP A 13 3.353 8.607 -9.792 1.00 72.30 C ATOM 192 CE3 TRP A 13 1.708 7.514 -8.401 1.00 24.41 C ATOM 193 CZ2 TRP A 13 4.284 7.598 -9.562 1.00 22.32 C ATOM 194 CZ3 TRP A 13 2.634 6.513 -8.174 1.00 32.24 C ATOM 195 CH2 TRP A 13 3.910 6.561 -8.751 1.00 75.34 C ATOM 0 H TRP A 13 0.224 8.935 -11.450 1.00 54.53 H new ATOM 0 HA TRP A 13 -1.237 8.431 -9.065 1.00 11.14 H new ATOM 0 HB2 TRP A 13 -0.210 11.161 -9.755 1.00 70.00 H new ATOM 0 HB3 TRP A 13 -0.101 10.279 -8.245 1.00 70.00 H new ATOM 0 HD1 TRP A 13 2.061 11.374 -10.965 1.00 62.10 H new ATOM 0 HE1 TRP A 13 4.271 10.034 -11.081 1.00 22.34 H new ATOM 0 HE3 TRP A 13 0.728 7.469 -7.950 1.00 24.41 H new ATOM 0 HZ2 TRP A 13 5.267 7.632 -10.008 1.00 22.32 H new ATOM 0 HZ3 TRP A 13 2.369 5.679 -7.541 1.00 32.24 H new ATOM 0 HH2 TRP A 13 4.612 5.765 -8.552 1.00 75.34 H new ATOM 206 N PRO A 14 -2.418 10.781 -11.095 1.00 20.20 N ATOM 207 CA PRO A 14 -3.610 11.557 -11.451 1.00 23.24 C ATOM 208 C PRO A 14 -4.722 10.683 -12.019 1.00 34.52 C ATOM 209 O PRO A 14 -5.846 11.144 -12.221 1.00 20.42 O ATOM 210 CB PRO A 14 -3.096 12.528 -12.516 1.00 63.13 C ATOM 211 CG PRO A 14 -1.913 11.846 -13.111 1.00 65.34 C ATOM 212 CD PRO A 14 -1.286 11.055 -11.996 1.00 52.02 C ATOM 0 HA PRO A 14 -4.050 12.049 -10.584 1.00 23.24 H new ATOM 0 HB2 PRO A 14 -3.858 12.729 -13.269 1.00 63.13 H new ATOM 0 HB3 PRO A 14 -2.821 13.487 -12.077 1.00 63.13 H new ATOM 0 HG2 PRO A 14 -2.211 11.194 -13.932 1.00 65.34 H new ATOM 0 HG3 PRO A 14 -1.209 12.571 -13.519 1.00 65.34 H new ATOM 0 HD2 PRO A 14 -0.832 10.134 -12.362 1.00 52.02 H new ATOM 0 HD3 PRO A 14 -0.501 11.620 -11.494 1.00 52.02 H new ATOM 220 N PHE A 15 -4.403 9.418 -12.274 1.00 50.25 N ATOM 221 CA PHE A 15 -5.376 8.479 -12.820 1.00 52.11 C ATOM 222 C PHE A 15 -5.914 7.558 -11.729 1.00 62.31 C ATOM 223 O PHE A 15 -7.108 7.260 -11.686 1.00 41.12 O ATOM 224 CB PHE A 15 -4.744 7.649 -13.939 1.00 25.33 C ATOM 225 CG PHE A 15 -5.730 7.182 -14.971 1.00 14.35 C ATOM 226 CD1 PHE A 15 -6.418 5.991 -14.802 1.00 13.42 C ATOM 227 CD2 PHE A 15 -5.971 7.935 -16.109 1.00 25.22 C ATOM 228 CE1 PHE A 15 -7.326 5.560 -15.750 1.00 72.41 C ATOM 229 CE2 PHE A 15 -6.878 7.508 -17.060 1.00 43.34 C ATOM 230 CZ PHE A 15 -7.557 6.320 -16.880 1.00 72.52 C ATOM 0 H PHE A 15 -3.478 9.020 -12.111 1.00 50.25 H new ATOM 0 HA PHE A 15 -6.208 9.053 -13.229 1.00 52.11 H new ATOM 0 HB2 PHE A 15 -3.972 8.243 -14.429 1.00 25.33 H new ATOM 0 HB3 PHE A 15 -4.250 6.781 -13.502 1.00 25.33 H new ATOM 0 HD1 PHE A 15 -6.243 5.393 -13.920 1.00 13.42 H new ATOM 0 HD2 PHE A 15 -5.444 8.866 -16.254 1.00 25.22 H new ATOM 0 HE1 PHE A 15 -7.855 4.629 -15.608 1.00 72.41 H new ATOM 0 HE2 PHE A 15 -7.055 8.103 -17.943 1.00 43.34 H new ATOM 0 HZ PHE A 15 -8.268 5.985 -17.621 1.00 72.52 H new ATOM 240 N ILE A 16 -5.024 7.109 -10.850 1.00 41.42 N ATOM 241 CA ILE A 16 -5.408 6.223 -9.759 1.00 74.41 C ATOM 242 C ILE A 16 -6.205 6.972 -8.697 1.00 34.23 C ATOM 243 O ILE A 16 -7.057 6.394 -8.021 1.00 22.05 O ATOM 244 CB ILE A 16 -4.177 5.575 -9.099 1.00 44.12 C ATOM 245 CG1 ILE A 16 -4.608 4.451 -8.156 1.00 34.34 C ATOM 246 CG2 ILE A 16 -3.366 6.622 -8.349 1.00 72.41 C ATOM 247 CD1 ILE A 16 -4.430 3.068 -8.742 1.00 74.12 C ATOM 0 H ILE A 16 -4.032 7.345 -10.873 1.00 41.42 H new ATOM 0 HA ILE A 16 -6.031 5.441 -10.193 1.00 74.41 H new ATOM 0 HB ILE A 16 -3.548 5.147 -9.879 1.00 44.12 H new ATOM 0 HG12 ILE A 16 -4.033 4.522 -7.233 1.00 34.34 H new ATOM 0 HG13 ILE A 16 -5.656 4.592 -7.891 1.00 34.34 H new ATOM 0 HG21 ILE A 16 -2.499 6.149 -7.888 1.00 72.41 H new ATOM 0 HG22 ILE A 16 -3.032 7.391 -9.045 1.00 72.41 H new ATOM 0 HG23 ILE A 16 -3.985 7.077 -7.576 1.00 72.41 H new ATOM 0 HD11 ILE A 16 -4.756 2.321 -8.018 1.00 74.12 H new ATOM 0 HD12 ILE A 16 -5.027 2.978 -9.650 1.00 74.12 H new ATOM 0 HD13 ILE A 16 -3.379 2.907 -8.981 1.00 74.12 H new ATOM 259 N LYS A 17 -5.925 8.263 -8.556 1.00 31.14 N ATOM 260 CA LYS A 17 -6.617 9.094 -7.578 1.00 12.21 C ATOM 261 C LYS A 17 -8.052 9.370 -8.016 1.00 62.14 C ATOM 262 O LYS A 17 -8.903 9.729 -7.202 1.00 42.35 O ATOM 263 CB LYS A 17 -5.870 10.415 -7.381 1.00 50.20 C ATOM 264 CG LYS A 17 -5.984 11.361 -8.564 1.00 74.21 C ATOM 265 CD LYS A 17 -5.203 12.643 -8.331 1.00 11.03 C ATOM 266 CE LYS A 17 -5.715 13.775 -9.209 1.00 25.14 C ATOM 267 NZ LYS A 17 -5.199 15.099 -8.763 1.00 64.10 N ATOM 0 H LYS A 17 -5.223 8.757 -9.107 1.00 31.14 H new ATOM 0 HA LYS A 17 -6.642 8.553 -6.632 1.00 12.21 H new ATOM 0 HB2 LYS A 17 -6.256 10.912 -6.491 1.00 50.20 H new ATOM 0 HB3 LYS A 17 -4.817 10.203 -7.196 1.00 50.20 H new ATOM 0 HG2 LYS A 17 -5.614 10.867 -9.463 1.00 74.21 H new ATOM 0 HG3 LYS A 17 -7.033 11.600 -8.740 1.00 74.21 H new ATOM 0 HD2 LYS A 17 -5.279 12.931 -7.283 1.00 11.03 H new ATOM 0 HD3 LYS A 17 -4.147 12.470 -8.538 1.00 11.03 H new ATOM 0 HE2 LYS A 17 -5.415 13.598 -10.242 1.00 25.14 H new ATOM 0 HE3 LYS A 17 -6.805 13.785 -9.190 1.00 25.14 H new ATOM 0 HZ1 LYS A 17 -5.570 15.844 -9.386 1.00 64.10 H new ATOM 0 HZ2 LYS A 17 -5.506 15.280 -7.786 1.00 64.10 H new ATOM 0 HZ3 LYS A 17 -4.160 15.099 -8.805 1.00 64.10 H new ATOM 281 N LYS A 18 -8.314 9.198 -9.308 1.00 13.14 N ATOM 282 CA LYS A 18 -9.647 9.425 -9.855 1.00 4.51 C ATOM 283 C LYS A 18 -10.615 8.339 -9.399 1.00 21.24 C ATOM 284 O LYS A 18 -11.806 8.591 -9.217 1.00 52.24 O ATOM 285 CB LYS A 18 -9.592 9.466 -11.384 1.00 32.13 C ATOM 286 CG LYS A 18 -9.350 10.855 -11.947 1.00 44.32 C ATOM 287 CD LYS A 18 -9.265 10.835 -13.464 1.00 63.12 C ATOM 288 CE LYS A 18 -9.342 12.238 -14.046 1.00 3.23 C ATOM 289 NZ LYS A 18 -8.007 12.897 -14.083 1.00 43.12 N ATOM 0 H LYS A 18 -7.621 8.902 -9.995 1.00 13.14 H new ATOM 0 HA LYS A 18 -10.006 10.385 -9.484 1.00 4.51 H new ATOM 0 HB2 LYS A 18 -8.800 8.801 -11.729 1.00 32.13 H new ATOM 0 HB3 LYS A 18 -10.530 9.080 -11.783 1.00 32.13 H new ATOM 0 HG2 LYS A 18 -10.155 11.520 -11.636 1.00 44.32 H new ATOM 0 HG3 LYS A 18 -8.425 11.259 -11.535 1.00 44.32 H new ATOM 0 HD2 LYS A 18 -8.331 10.364 -13.771 1.00 63.12 H new ATOM 0 HD3 LYS A 18 -10.076 10.228 -13.867 1.00 63.12 H new ATOM 0 HE2 LYS A 18 -9.752 12.191 -15.055 1.00 3.23 H new ATOM 0 HE3 LYS A 18 -10.028 12.841 -13.451 1.00 3.23 H new ATOM 0 HZ1 LYS A 18 -8.082 13.856 -13.689 1.00 43.12 H new ATOM 0 HZ2 LYS A 18 -7.331 12.343 -13.519 1.00 43.12 H new ATOM 0 HZ3 LYS A 18 -7.674 12.952 -15.067 1.00 43.12 H new ATOM 303 N PHE A 19 -10.096 7.130 -9.213 1.00 64.33 N ATOM 304 CA PHE A 19 -10.915 6.005 -8.777 1.00 65.44 C ATOM 305 C PHE A 19 -10.261 5.278 -7.605 1.00 52.22 C ATOM 306 O PHE A 19 -10.446 4.074 -7.426 1.00 12.32 O ATOM 307 CB PHE A 19 -11.138 5.030 -9.936 1.00 24.25 C ATOM 308 CG PHE A 19 -11.902 5.627 -11.082 1.00 72.54 C ATOM 309 CD1 PHE A 19 -11.249 6.358 -12.062 1.00 32.33 C ATOM 310 CD2 PHE A 19 -13.274 5.456 -11.182 1.00 25.24 C ATOM 311 CE1 PHE A 19 -11.951 6.908 -13.118 1.00 4.44 C ATOM 312 CE2 PHE A 19 -13.980 6.004 -12.236 1.00 32.15 C ATOM 313 CZ PHE A 19 -13.318 6.730 -13.205 1.00 45.33 C ATOM 0 H PHE A 19 -9.112 6.904 -9.357 1.00 64.33 H new ATOM 0 HA PHE A 19 -11.878 6.395 -8.448 1.00 65.44 H new ATOM 0 HB2 PHE A 19 -10.171 4.680 -10.297 1.00 24.25 H new ATOM 0 HB3 PHE A 19 -11.675 4.156 -9.567 1.00 24.25 H new ATOM 0 HD1 PHE A 19 -10.180 6.499 -12.000 1.00 32.33 H new ATOM 0 HD2 PHE A 19 -13.797 4.888 -10.427 1.00 25.24 H new ATOM 0 HE1 PHE A 19 -11.431 7.477 -13.875 1.00 4.44 H new ATOM 0 HE2 PHE A 19 -15.049 5.864 -12.301 1.00 32.15 H new ATOM 0 HZ PHE A 19 -13.868 7.158 -14.030 1.00 45.33 H new ATOM 323 N TYR A 20 -9.496 6.019 -6.811 1.00 33.43 N ATOM 324 CA TYR A 20 -8.813 5.446 -5.657 1.00 64.23 C ATOM 325 C TYR A 20 -9.816 4.944 -4.623 1.00 43.30 C ATOM 326 O TYR A 20 -9.544 3.996 -3.886 1.00 14.45 O ATOM 327 CB TYR A 20 -7.883 6.482 -5.022 1.00 74.35 C ATOM 328 CG TYR A 20 -7.115 5.956 -3.831 1.00 44.33 C ATOM 329 CD1 TYR A 20 -5.906 5.291 -3.998 1.00 73.33 C ATOM 330 CD2 TYR A 20 -7.597 6.124 -2.539 1.00 43.31 C ATOM 331 CE1 TYR A 20 -5.201 4.808 -2.913 1.00 3.20 C ATOM 332 CE2 TYR A 20 -6.897 5.647 -1.448 1.00 71.50 C ATOM 333 CZ TYR A 20 -5.700 4.989 -1.640 1.00 1.00 C ATOM 334 OH TYR A 20 -5.001 4.510 -0.556 1.00 3.33 O ATOM 0 H TYR A 20 -9.333 7.017 -6.945 1.00 33.43 H new ATOM 0 HA TYR A 20 -8.220 4.599 -6.002 1.00 64.23 H new ATOM 0 HB2 TYR A 20 -7.176 6.832 -5.774 1.00 74.35 H new ATOM 0 HB3 TYR A 20 -8.472 7.345 -4.712 1.00 74.35 H new ATOM 0 HD1 TYR A 20 -5.511 5.150 -4.993 1.00 73.33 H new ATOM 0 HD2 TYR A 20 -8.535 6.636 -2.385 1.00 43.31 H new ATOM 0 HE1 TYR A 20 -4.264 4.291 -3.061 1.00 3.20 H new ATOM 0 HE2 TYR A 20 -7.285 5.788 -0.450 1.00 71.50 H new ATOM 0 HH TYR A 20 -5.489 4.721 0.267 1.00 3.33 H new ATOM 344 N LYS A 21 -10.977 5.587 -4.575 1.00 54.31 N ATOM 345 CA LYS A 21 -12.024 5.208 -3.634 1.00 33.22 C ATOM 346 C LYS A 21 -12.442 3.755 -3.841 1.00 40.50 C ATOM 347 O LYS A 21 -12.749 3.047 -2.883 1.00 75.42 O ATOM 348 CB LYS A 21 -13.238 6.126 -3.792 1.00 12.22 C ATOM 349 CG LYS A 21 -14.288 5.939 -2.710 1.00 24.22 C ATOM 350 CD LYS A 21 -13.826 6.511 -1.380 1.00 41.21 C ATOM 351 CE LYS A 21 -14.062 8.012 -1.307 1.00 43.04 C ATOM 352 NZ LYS A 21 -12.888 8.783 -1.805 1.00 34.52 N ATOM 0 H LYS A 21 -11.217 6.374 -5.178 1.00 54.31 H new ATOM 0 HA LYS A 21 -11.626 5.313 -2.625 1.00 33.22 H new ATOM 0 HB2 LYS A 21 -12.902 7.163 -3.785 1.00 12.22 H new ATOM 0 HB3 LYS A 21 -13.695 5.946 -4.765 1.00 12.22 H new ATOM 0 HG2 LYS A 21 -15.215 6.425 -3.014 1.00 24.22 H new ATOM 0 HG3 LYS A 21 -14.507 4.878 -2.594 1.00 24.22 H new ATOM 0 HD2 LYS A 21 -14.358 6.018 -0.566 1.00 41.21 H new ATOM 0 HD3 LYS A 21 -12.765 6.301 -1.241 1.00 41.21 H new ATOM 0 HE2 LYS A 21 -14.942 8.270 -1.896 1.00 43.04 H new ATOM 0 HE3 LYS A 21 -14.273 8.297 -0.276 1.00 43.04 H new ATOM 0 HZ1 LYS A 21 -12.705 9.586 -1.170 1.00 34.52 H new ATOM 0 HZ2 LYS A 21 -12.052 8.165 -1.830 1.00 34.52 H new ATOM 0 HZ3 LYS A 21 -13.086 9.137 -2.763 1.00 34.52 H new ATOM 366 N GLN A 22 -12.449 3.320 -5.097 1.00 21.13 N ATOM 367 CA GLN A 22 -12.828 1.951 -5.428 1.00 11.51 C ATOM 368 C GLN A 22 -11.612 1.031 -5.414 1.00 51.13 C ATOM 369 O GLN A 22 -11.660 -0.069 -4.863 1.00 14.21 O ATOM 370 CB GLN A 22 -13.503 1.905 -6.800 1.00 64.31 C ATOM 371 CG GLN A 22 -14.849 2.610 -6.841 1.00 23.23 C ATOM 372 CD GLN A 22 -15.557 2.438 -8.170 1.00 15.42 C ATOM 373 OE1 GLN A 22 -16.125 1.383 -8.452 1.00 62.33 O ATOM 374 NE2 GLN A 22 -15.529 3.479 -8.995 1.00 22.43 N ATOM 0 H GLN A 22 -12.197 3.895 -5.901 1.00 21.13 H new ATOM 0 HA GLN A 22 -13.532 1.602 -4.673 1.00 11.51 H new ATOM 0 HB2 GLN A 22 -12.841 2.361 -7.536 1.00 64.31 H new ATOM 0 HB3 GLN A 22 -13.638 0.864 -7.094 1.00 64.31 H new ATOM 0 HG2 GLN A 22 -15.482 2.222 -6.043 1.00 23.23 H new ATOM 0 HG3 GLN A 22 -14.705 3.673 -6.645 1.00 23.23 H new ATOM 0 HE21 GLN A 22 -15.046 4.335 -8.720 1.00 22.43 H new ATOM 0 HE22 GLN A 22 -15.990 3.423 -9.903 1.00 22.43 H new ATOM 383 N ILE A 23 -10.524 1.488 -6.025 1.00 22.15 N ATOM 384 CA ILE A 23 -9.295 0.706 -6.081 1.00 73.55 C ATOM 385 C ILE A 23 -8.882 0.228 -4.693 1.00 55.42 C ATOM 386 O ILE A 23 -8.854 -0.971 -4.421 1.00 63.44 O ATOM 387 CB ILE A 23 -8.140 1.516 -6.698 1.00 62.22 C ATOM 388 CG1 ILE A 23 -8.497 1.954 -8.120 1.00 12.12 C ATOM 389 CG2 ILE A 23 -6.858 0.696 -6.697 1.00 73.12 C ATOM 390 CD1 ILE A 23 -7.881 3.277 -8.517 1.00 53.40 C ATOM 0 H ILE A 23 -10.469 2.395 -6.488 1.00 22.15 H new ATOM 0 HA ILE A 23 -9.500 -0.158 -6.713 1.00 73.55 H new ATOM 0 HB ILE A 23 -7.978 2.408 -6.093 1.00 62.22 H new ATOM 0 HG12 ILE A 23 -8.171 1.186 -8.821 1.00 12.12 H new ATOM 0 HG13 ILE A 23 -9.581 2.026 -8.208 1.00 12.12 H new ATOM 0 HG21 ILE A 23 -6.051 1.282 -7.136 1.00 73.12 H new ATOM 0 HG22 ILE A 23 -6.597 0.430 -5.673 1.00 73.12 H new ATOM 0 HG23 ILE A 23 -7.006 -0.212 -7.281 1.00 73.12 H new ATOM 0 HD11 ILE A 23 -8.177 3.525 -9.537 1.00 53.40 H new ATOM 0 HD12 ILE A 23 -8.227 4.057 -7.839 1.00 53.40 H new ATOM 0 HD13 ILE A 23 -6.795 3.204 -8.462 1.00 53.40 H new ATOM 402 N MET A 24 -8.565 1.177 -3.818 1.00 33.33 N ATOM 403 CA MET A 24 -8.157 0.853 -2.456 1.00 10.04 C ATOM 404 C MET A 24 -9.207 -0.012 -1.764 1.00 44.54 C ATOM 405 O MET A 24 -8.889 -0.785 -0.861 1.00 41.33 O ATOM 406 CB MET A 24 -7.925 2.134 -1.652 1.00 62.00 C ATOM 407 CG MET A 24 -9.209 2.839 -1.248 1.00 54.44 C ATOM 408 SD MET A 24 -9.741 2.413 0.421 1.00 60.11 S ATOM 409 CE MET A 24 -9.243 3.880 1.320 1.00 24.31 C ATOM 0 H MET A 24 -8.583 2.175 -4.027 1.00 33.33 H new ATOM 0 HA MET A 24 -7.225 0.290 -2.507 1.00 10.04 H new ATOM 0 HB2 MET A 24 -7.355 1.892 -0.755 1.00 62.00 H new ATOM 0 HB3 MET A 24 -7.315 2.818 -2.242 1.00 62.00 H new ATOM 0 HG2 MET A 24 -9.063 3.917 -1.314 1.00 54.44 H new ATOM 0 HG3 MET A 24 -9.998 2.580 -1.954 1.00 54.44 H new ATOM 0 HE1 MET A 24 -9.506 3.769 2.372 1.00 24.31 H new ATOM 0 HE2 MET A 24 -8.165 4.015 1.227 1.00 24.31 H new ATOM 0 HE3 MET A 24 -9.755 4.750 0.908 1.00 24.31 H new ATOM 419 N GLN A 25 -10.457 0.126 -2.195 1.00 24.42 N ATOM 420 CA GLN A 25 -11.552 -0.643 -1.616 1.00 10.15 C ATOM 421 C GLN A 25 -11.539 -2.080 -2.127 1.00 54.54 C ATOM 422 O GLN A 25 -11.987 -2.998 -1.441 1.00 31.14 O ATOM 423 CB GLN A 25 -12.894 0.016 -1.942 1.00 65.40 C ATOM 424 CG GLN A 25 -13.402 0.936 -0.845 1.00 14.24 C ATOM 425 CD GLN A 25 -13.693 0.199 0.448 1.00 72.24 C ATOM 426 OE1 GLN A 25 -14.427 -0.790 0.460 1.00 24.20 O ATOM 427 NE2 GLN A 25 -13.118 0.677 1.545 1.00 40.02 N ATOM 0 H GLN A 25 -10.736 0.762 -2.942 1.00 24.42 H new ATOM 0 HA GLN A 25 -11.418 -0.661 -0.534 1.00 10.15 H new ATOM 0 HB2 GLN A 25 -12.794 0.586 -2.866 1.00 65.40 H new ATOM 0 HB3 GLN A 25 -13.636 -0.761 -2.125 1.00 65.40 H new ATOM 0 HG2 GLN A 25 -12.662 1.714 -0.657 1.00 14.24 H new ATOM 0 HG3 GLN A 25 -14.309 1.435 -1.186 1.00 14.24 H new ATOM 0 HE21 GLN A 25 -12.517 1.499 1.489 1.00 40.02 H new ATOM 0 HE22 GLN A 25 -13.277 0.222 2.444 1.00 40.02 H new ATOM 436 N PHE A 26 -11.024 -2.267 -3.338 1.00 11.41 N ATOM 437 CA PHE A 26 -10.954 -3.592 -3.943 1.00 15.33 C ATOM 438 C PHE A 26 -9.853 -4.427 -3.297 1.00 44.12 C ATOM 439 O PHE A 26 -10.013 -5.630 -3.087 1.00 54.51 O ATOM 440 CB PHE A 26 -10.707 -3.476 -5.448 1.00 64.02 C ATOM 441 CG PHE A 26 -11.884 -2.939 -6.210 1.00 75.21 C ATOM 442 CD1 PHE A 26 -13.161 -3.418 -5.965 1.00 74.33 C ATOM 443 CD2 PHE A 26 -11.715 -1.955 -7.171 1.00 21.14 C ATOM 444 CE1 PHE A 26 -14.247 -2.927 -6.666 1.00 3.54 C ATOM 445 CE2 PHE A 26 -12.797 -1.459 -7.874 1.00 24.22 C ATOM 446 CZ PHE A 26 -14.064 -1.945 -7.620 1.00 53.11 C ATOM 0 H PHE A 26 -10.649 -1.518 -3.920 1.00 11.41 H new ATOM 0 HA PHE A 26 -11.908 -4.091 -3.777 1.00 15.33 H new ATOM 0 HB2 PHE A 26 -9.848 -2.827 -5.618 1.00 64.02 H new ATOM 0 HB3 PHE A 26 -10.447 -4.459 -5.842 1.00 64.02 H new ATOM 0 HD1 PHE A 26 -13.310 -4.184 -5.218 1.00 74.33 H new ATOM 0 HD2 PHE A 26 -10.726 -1.571 -7.373 1.00 21.14 H new ATOM 0 HE1 PHE A 26 -15.237 -3.311 -6.468 1.00 3.54 H new ATOM 0 HE2 PHE A 26 -12.651 -0.692 -8.621 1.00 24.22 H new ATOM 0 HZ PHE A 26 -14.911 -1.558 -8.167 1.00 53.11 H new ATOM 456 N ILE A 27 -8.734 -3.781 -2.986 1.00 12.31 N ATOM 457 CA ILE A 27 -7.606 -4.463 -2.364 1.00 51.03 C ATOM 458 C ILE A 27 -8.021 -5.136 -1.061 1.00 34.15 C ATOM 459 O ILE A 27 -7.757 -6.319 -0.849 1.00 12.13 O ATOM 460 CB ILE A 27 -6.447 -3.490 -2.080 1.00 2.22 C ATOM 461 CG1 ILE A 27 -6.012 -2.790 -3.369 1.00 2.31 C ATOM 462 CG2 ILE A 27 -5.276 -4.230 -1.452 1.00 24.34 C ATOM 463 CD1 ILE A 27 -5.565 -3.744 -4.454 1.00 21.52 C ATOM 0 H ILE A 27 -8.585 -2.786 -3.155 1.00 12.31 H new ATOM 0 HA ILE A 27 -7.268 -5.222 -3.070 1.00 51.03 H new ATOM 0 HB ILE A 27 -6.792 -2.733 -1.376 1.00 2.22 H new ATOM 0 HG12 ILE A 27 -6.841 -2.189 -3.744 1.00 2.31 H new ATOM 0 HG13 ILE A 27 -5.197 -2.103 -3.142 1.00 2.31 H new ATOM 0 HG21 ILE A 27 -4.465 -3.529 -1.257 1.00 24.34 H new ATOM 0 HG22 ILE A 27 -5.594 -4.686 -0.515 1.00 24.34 H new ATOM 0 HG23 ILE A 27 -4.929 -5.006 -2.134 1.00 24.34 H new ATOM 0 HD11 ILE A 27 -5.271 -3.178 -5.338 1.00 21.52 H new ATOM 0 HD12 ILE A 27 -4.716 -4.328 -4.098 1.00 21.52 H new ATOM 0 HD13 ILE A 27 -6.385 -4.415 -4.709 1.00 21.52 H new ATOM 475 N GLY A 28 -8.675 -4.374 -0.189 1.00 54.22 N ATOM 476 CA GLY A 28 -9.119 -4.914 1.083 1.00 62.04 C ATOM 477 C GLY A 28 -10.213 -5.951 0.922 1.00 24.14 C ATOM 478 O GLY A 28 -10.454 -6.751 1.826 1.00 72.34 O ATOM 0 H GLY A 28 -8.905 -3.392 -0.341 1.00 54.22 H new ATOM 0 HA2 GLY A 28 -8.271 -5.363 1.600 1.00 62.04 H new ATOM 0 HA3 GLY A 28 -9.482 -4.102 1.712 1.00 62.04 H new ATOM 482 N GLN A 29 -10.876 -5.936 -0.229 1.00 70.12 N ATOM 483 CA GLN A 29 -11.952 -6.882 -0.503 1.00 1.52 C ATOM 484 C GLN A 29 -11.392 -8.247 -0.887 1.00 60.11 C ATOM 485 O GLN A 29 -12.046 -9.272 -0.701 1.00 30.23 O ATOM 486 CB GLN A 29 -12.852 -6.353 -1.621 1.00 43.11 C ATOM 487 CG GLN A 29 -13.866 -7.370 -2.118 1.00 62.42 C ATOM 488 CD GLN A 29 -14.855 -7.781 -1.045 1.00 62.01 C ATOM 489 OE1 GLN A 29 -14.588 -8.684 -0.252 1.00 31.04 O ATOM 490 NE2 GLN A 29 -16.005 -7.118 -1.015 1.00 30.21 N ATOM 0 H GLN A 29 -10.688 -5.280 -0.987 1.00 70.12 H new ATOM 0 HA GLN A 29 -12.543 -6.995 0.406 1.00 1.52 H new ATOM 0 HB2 GLN A 29 -13.381 -5.470 -1.263 1.00 43.11 H new ATOM 0 HB3 GLN A 29 -12.230 -6.034 -2.457 1.00 43.11 H new ATOM 0 HG2 GLN A 29 -14.409 -6.952 -2.966 1.00 62.42 H new ATOM 0 HG3 GLN A 29 -13.341 -8.254 -2.480 1.00 62.42 H new ATOM 0 HE21 GLN A 29 -16.184 -6.376 -1.692 1.00 30.21 H new ATOM 0 HE22 GLN A 29 -16.709 -7.350 -0.315 1.00 30.21 H new ATOM 499 N GLY A 30 -10.176 -8.253 -1.426 1.00 12.33 N ATOM 500 CA GLY A 30 -9.549 -9.498 -1.828 1.00 50.14 C ATOM 501 C GLY A 30 -9.427 -9.625 -3.334 1.00 21.11 C ATOM 502 O GLY A 30 -9.261 -10.726 -3.859 1.00 21.22 O ATOM 0 H GLY A 30 -9.615 -7.418 -1.591 1.00 12.33 H new ATOM 0 HA2 GLY A 30 -8.558 -9.564 -1.379 1.00 50.14 H new ATOM 0 HA3 GLY A 30 -10.130 -10.335 -1.442 1.00 50.14 H new ATOM 506 N TRP A 31 -9.511 -8.497 -4.030 1.00 22.22 N ATOM 507 CA TRP A 31 -9.410 -8.488 -5.485 1.00 12.21 C ATOM 508 C TRP A 31 -7.957 -8.604 -5.931 1.00 21.41 C ATOM 509 O TRP A 31 -7.074 -7.943 -5.384 1.00 24.44 O ATOM 510 CB TRP A 31 -10.029 -7.209 -6.051 1.00 75.02 C ATOM 511 CG TRP A 31 -11.513 -7.303 -6.245 1.00 2.53 C ATOM 512 CD1 TRP A 31 -12.381 -8.100 -5.555 1.00 3.34 C ATOM 513 CD2 TRP A 31 -12.301 -6.574 -7.192 1.00 61.25 C ATOM 514 NE1 TRP A 31 -13.661 -7.911 -6.016 1.00 50.32 N ATOM 515 CE2 TRP A 31 -13.639 -6.979 -7.020 1.00 70.33 C ATOM 516 CE3 TRP A 31 -12.007 -5.618 -8.168 1.00 50.11 C ATOM 517 CZ2 TRP A 31 -14.678 -6.461 -7.789 1.00 20.31 C ATOM 518 CZ3 TRP A 31 -13.039 -5.105 -8.930 1.00 53.03 C ATOM 519 CH2 TRP A 31 -14.362 -5.527 -8.737 1.00 5.51 C ATOM 0 H TRP A 31 -9.649 -7.577 -3.611 1.00 22.22 H new ATOM 0 HA TRP A 31 -9.958 -9.349 -5.868 1.00 12.21 H new ATOM 0 HB2 TRP A 31 -9.809 -6.379 -5.379 1.00 75.02 H new ATOM 0 HB3 TRP A 31 -9.559 -6.978 -7.007 1.00 75.02 H new ATOM 0 HD1 TRP A 31 -12.102 -8.779 -4.763 1.00 3.34 H new ATOM 0 HE1 TRP A 31 -14.493 -8.387 -5.667 1.00 50.32 H new ATOM 0 HE3 TRP A 31 -10.991 -5.286 -8.324 1.00 50.11 H new ATOM 0 HZ2 TRP A 31 -15.698 -6.785 -7.642 1.00 20.31 H new ATOM 0 HZ3 TRP A 31 -12.823 -4.366 -9.687 1.00 53.03 H new ATOM 0 HH2 TRP A 31 -15.147 -5.107 -9.349 1.00 5.51 H new ATOM 530 N THR A 32 -7.714 -9.449 -6.928 1.00 72.05 N ATOM 531 CA THR A 32 -6.367 -9.652 -7.447 1.00 75.51 C ATOM 532 C THR A 32 -5.859 -8.406 -8.162 1.00 55.31 C ATOM 533 O THR A 32 -6.604 -7.445 -8.359 1.00 73.12 O ATOM 534 CB THR A 32 -6.314 -10.846 -8.420 1.00 14.33 C ATOM 535 OG1 THR A 32 -6.936 -10.494 -9.661 1.00 32.22 O ATOM 536 CG2 THR A 32 -7.010 -12.061 -7.824 1.00 41.43 C ATOM 0 H THR A 32 -8.433 -10.004 -7.392 1.00 72.05 H new ATOM 0 HA THR A 32 -5.727 -9.862 -6.590 1.00 75.51 H new ATOM 0 HB THR A 32 -5.268 -11.097 -8.597 1.00 14.33 H new ATOM 0 HG1 THR A 32 -6.897 -11.257 -10.275 1.00 32.22 H new ATOM 0 HG21 THR A 32 -6.960 -12.891 -8.529 1.00 41.43 H new ATOM 0 HG22 THR A 32 -6.516 -12.344 -6.894 1.00 41.43 H new ATOM 0 HG23 THR A 32 -8.053 -11.820 -7.621 1.00 41.43 H new ATOM 544 N ILE A 33 -4.588 -8.428 -8.549 1.00 15.32 N ATOM 545 CA ILE A 33 -3.982 -7.299 -9.244 1.00 14.11 C ATOM 546 C ILE A 33 -4.590 -7.117 -10.631 1.00 1.23 C ATOM 547 O ILE A 33 -4.612 -6.010 -11.170 1.00 25.13 O ATOM 548 CB ILE A 33 -2.459 -7.475 -9.382 1.00 63.44 C ATOM 549 CG1 ILE A 33 -1.814 -7.628 -8.003 1.00 64.24 C ATOM 550 CG2 ILE A 33 -1.854 -6.295 -10.128 1.00 14.10 C ATOM 551 CD1 ILE A 33 -1.569 -9.067 -7.607 1.00 35.43 C ATOM 0 H ILE A 33 -3.958 -9.215 -8.393 1.00 15.32 H new ATOM 0 HA ILE A 33 -4.184 -6.413 -8.643 1.00 14.11 H new ATOM 0 HB ILE A 33 -2.264 -8.381 -9.956 1.00 63.44 H new ATOM 0 HG12 ILE A 33 -0.866 -7.090 -7.993 1.00 64.24 H new ATOM 0 HG13 ILE A 33 -2.455 -7.158 -7.257 1.00 64.24 H new ATOM 0 HG21 ILE A 33 -0.777 -6.435 -10.217 1.00 14.10 H new ATOM 0 HG22 ILE A 33 -2.295 -6.229 -11.123 1.00 14.10 H new ATOM 0 HG23 ILE A 33 -2.056 -5.375 -9.579 1.00 14.10 H new ATOM 0 HD11 ILE A 33 -1.110 -9.099 -6.619 1.00 35.43 H new ATOM 0 HD12 ILE A 33 -2.517 -9.605 -7.585 1.00 35.43 H new ATOM 0 HD13 ILE A 33 -0.903 -9.535 -8.332 1.00 35.43 H new ATOM 563 N ASP A 34 -5.084 -8.209 -11.202 1.00 60.51 N ATOM 564 CA ASP A 34 -5.695 -8.171 -12.526 1.00 13.55 C ATOM 565 C ASP A 34 -7.145 -7.703 -12.441 1.00 20.21 C ATOM 566 O ASP A 34 -7.686 -7.153 -13.400 1.00 31.52 O ATOM 567 CB ASP A 34 -5.629 -9.550 -13.182 1.00 63.23 C ATOM 568 CG ASP A 34 -4.226 -9.911 -13.631 1.00 52.30 C ATOM 569 OD1 ASP A 34 -3.479 -10.503 -12.824 1.00 44.14 O ATOM 570 OD2 ASP A 34 -3.876 -9.602 -14.789 1.00 55.41 O ATOM 0 H ASP A 34 -5.074 -9.132 -10.769 1.00 60.51 H new ATOM 0 HA ASP A 34 -5.137 -7.461 -13.136 1.00 13.55 H new ATOM 0 HB2 ASP A 34 -5.987 -10.301 -12.478 1.00 63.23 H new ATOM 0 HB3 ASP A 34 -6.300 -9.573 -14.041 1.00 63.23 H new ATOM 575 N GLN A 35 -7.767 -7.927 -11.288 1.00 12.20 N ATOM 576 CA GLN A 35 -9.155 -7.530 -11.080 1.00 3.13 C ATOM 577 C GLN A 35 -9.334 -6.034 -11.315 1.00 11.32 C ATOM 578 O GLN A 35 -10.289 -5.608 -11.966 1.00 22.13 O ATOM 579 CB GLN A 35 -9.604 -7.893 -9.663 1.00 71.24 C ATOM 580 CG GLN A 35 -9.948 -9.364 -9.493 1.00 23.14 C ATOM 581 CD GLN A 35 -11.257 -9.739 -10.159 1.00 44.13 C ATOM 582 OE1 GLN A 35 -11.271 -10.263 -11.273 1.00 54.05 O ATOM 583 NE2 GLN A 35 -12.365 -9.472 -9.479 1.00 54.02 N ATOM 0 H GLN A 35 -7.333 -8.381 -10.484 1.00 12.20 H new ATOM 0 HA GLN A 35 -9.773 -8.069 -11.799 1.00 3.13 H new ATOM 0 HB2 GLN A 35 -8.813 -7.630 -8.961 1.00 71.24 H new ATOM 0 HB3 GLN A 35 -10.475 -7.292 -9.401 1.00 71.24 H new ATOM 0 HG2 GLN A 35 -9.145 -9.971 -9.911 1.00 23.14 H new ATOM 0 HG3 GLN A 35 -10.005 -9.599 -8.430 1.00 23.14 H new ATOM 0 HE21 GLN A 35 -12.306 -9.037 -8.558 1.00 54.02 H new ATOM 0 HE22 GLN A 35 -13.276 -9.702 -9.877 1.00 54.02 H new ATOM 592 N ILE A 36 -8.411 -5.241 -10.781 1.00 21.21 N ATOM 593 CA ILE A 36 -8.467 -3.793 -10.934 1.00 14.33 C ATOM 594 C ILE A 36 -8.005 -3.368 -12.323 1.00 45.12 C ATOM 595 O ILE A 36 -8.716 -2.660 -13.035 1.00 41.00 O ATOM 596 CB ILE A 36 -7.602 -3.081 -9.877 1.00 32.02 C ATOM 597 CG1 ILE A 36 -8.072 -3.450 -8.468 1.00 73.44 C ATOM 598 CG2 ILE A 36 -7.652 -1.574 -10.079 1.00 44.04 C ATOM 599 CD1 ILE A 36 -7.416 -4.698 -7.920 1.00 4.21 C ATOM 0 H ILE A 36 -7.615 -5.577 -10.239 1.00 21.21 H new ATOM 0 HA ILE A 36 -9.508 -3.502 -10.796 1.00 14.33 H new ATOM 0 HB ILE A 36 -6.569 -3.410 -9.993 1.00 32.02 H new ATOM 0 HG12 ILE A 36 -7.868 -2.617 -7.796 1.00 73.44 H new ATOM 0 HG13 ILE A 36 -9.153 -3.592 -8.480 1.00 73.44 H new ATOM 0 HG21 ILE A 36 -7.036 -1.085 -9.324 1.00 44.04 H new ATOM 0 HG22 ILE A 36 -7.274 -1.327 -11.071 1.00 44.04 H new ATOM 0 HG23 ILE A 36 -8.682 -1.228 -9.986 1.00 44.04 H new ATOM 0 HD11 ILE A 36 -7.796 -4.899 -6.919 1.00 4.21 H new ATOM 0 HD12 ILE A 36 -7.641 -5.543 -8.570 1.00 4.21 H new ATOM 0 HD13 ILE A 36 -6.337 -4.552 -7.876 1.00 4.21 H new ATOM 611 N GLU A 37 -6.808 -3.807 -12.703 1.00 35.14 N ATOM 612 CA GLU A 37 -6.252 -3.473 -14.008 1.00 45.30 C ATOM 613 C GLU A 37 -7.242 -3.799 -15.122 1.00 20.30 C ATOM 614 O GLU A 37 -7.255 -3.149 -16.168 1.00 20.34 O ATOM 615 CB GLU A 37 -4.941 -4.229 -14.237 1.00 75.43 C ATOM 616 CG GLU A 37 -3.718 -3.506 -13.700 1.00 14.33 C ATOM 617 CD GLU A 37 -3.111 -2.554 -14.713 1.00 34.35 C ATOM 618 OE1 GLU A 37 -2.946 -2.961 -15.882 1.00 3.51 O ATOM 619 OE2 GLU A 37 -2.802 -1.405 -14.336 1.00 41.33 O ATOM 0 H GLU A 37 -6.206 -4.394 -12.125 1.00 35.14 H new ATOM 0 HA GLU A 37 -6.053 -2.401 -14.026 1.00 45.30 H new ATOM 0 HB2 GLU A 37 -5.010 -5.209 -13.765 1.00 75.43 H new ATOM 0 HB3 GLU A 37 -4.812 -4.399 -15.306 1.00 75.43 H new ATOM 0 HG2 GLU A 37 -3.994 -2.950 -12.804 1.00 14.33 H new ATOM 0 HG3 GLU A 37 -2.969 -4.239 -13.402 1.00 14.33 H new ATOM 626 N LYS A 38 -8.071 -4.812 -14.891 1.00 4.14 N ATOM 627 CA LYS A 38 -9.066 -5.226 -15.872 1.00 62.43 C ATOM 628 C LYS A 38 -10.390 -4.505 -15.643 1.00 30.04 C ATOM 629 O LYS A 38 -11.180 -4.329 -16.570 1.00 12.51 O ATOM 630 CB LYS A 38 -9.279 -6.740 -15.805 1.00 32.33 C ATOM 631 CG LYS A 38 -8.069 -7.545 -16.247 1.00 34.41 C ATOM 632 CD LYS A 38 -8.232 -9.021 -15.921 1.00 50.41 C ATOM 633 CE LYS A 38 -9.098 -9.727 -16.953 1.00 14.04 C ATOM 634 NZ LYS A 38 -8.321 -10.103 -18.166 1.00 12.30 N ATOM 0 H LYS A 38 -8.073 -5.361 -14.032 1.00 4.14 H new ATOM 0 HA LYS A 38 -8.695 -4.961 -16.862 1.00 62.43 H new ATOM 0 HB2 LYS A 38 -9.536 -7.017 -14.783 1.00 32.33 H new ATOM 0 HB3 LYS A 38 -10.131 -7.007 -16.431 1.00 32.33 H new ATOM 0 HG2 LYS A 38 -7.921 -7.423 -17.320 1.00 34.41 H new ATOM 0 HG3 LYS A 38 -7.175 -7.160 -15.756 1.00 34.41 H new ATOM 0 HD2 LYS A 38 -7.252 -9.496 -15.880 1.00 50.41 H new ATOM 0 HD3 LYS A 38 -8.680 -9.129 -14.933 1.00 50.41 H new ATOM 0 HE2 LYS A 38 -9.534 -10.622 -16.510 1.00 14.04 H new ATOM 0 HE3 LYS A 38 -9.925 -9.077 -17.239 1.00 14.04 H new ATOM 0 HZ1 LYS A 38 -8.947 -10.582 -18.845 1.00 12.30 H new ATOM 0 HZ2 LYS A 38 -7.925 -9.247 -18.604 1.00 12.30 H new ATOM 0 HZ3 LYS A 38 -7.547 -10.744 -17.898 1.00 12.30 H new ATOM 648 N TRP A 39 -10.625 -4.090 -14.403 1.00 43.32 N ATOM 649 CA TRP A 39 -11.853 -3.386 -14.053 1.00 12.20 C ATOM 650 C TRP A 39 -11.834 -1.958 -14.589 1.00 34.45 C ATOM 651 O TRP A 39 -12.806 -1.497 -15.188 1.00 53.13 O ATOM 652 CB TRP A 39 -12.042 -3.372 -12.535 1.00 52.22 C ATOM 653 CG TRP A 39 -13.190 -2.518 -12.087 1.00 43.14 C ATOM 654 CD1 TRP A 39 -14.495 -2.899 -11.964 1.00 14.32 C ATOM 655 CD2 TRP A 39 -13.134 -1.139 -11.706 1.00 20.01 C ATOM 656 NE1 TRP A 39 -15.255 -1.840 -11.528 1.00 42.54 N ATOM 657 CE2 TRP A 39 -14.443 -0.749 -11.362 1.00 11.21 C ATOM 658 CE3 TRP A 39 -12.106 -0.197 -11.619 1.00 43.33 C ATOM 659 CZ2 TRP A 39 -14.748 0.543 -10.940 1.00 61.33 C ATOM 660 CZ3 TRP A 39 -12.410 1.085 -11.201 1.00 60.40 C ATOM 661 CH2 TRP A 39 -13.722 1.445 -10.865 1.00 22.21 C ATOM 0 H TRP A 39 -9.982 -4.229 -13.624 1.00 43.32 H new ATOM 0 HA TRP A 39 -12.689 -3.915 -14.511 1.00 12.20 H new ATOM 0 HB2 TRP A 39 -12.200 -4.393 -12.186 1.00 52.22 H new ATOM 0 HB3 TRP A 39 -11.126 -3.013 -12.065 1.00 52.22 H new ATOM 0 HD1 TRP A 39 -14.875 -3.887 -12.178 1.00 14.32 H new ATOM 0 HE1 TRP A 39 -16.260 -1.863 -11.356 1.00 42.54 H new ATOM 0 HE3 TRP A 39 -11.091 -0.466 -11.874 1.00 43.33 H new ATOM 0 HZ2 TRP A 39 -15.759 0.823 -10.681 1.00 61.33 H new ATOM 0 HZ3 TRP A 39 -11.623 1.822 -11.132 1.00 60.40 H new ATOM 0 HH2 TRP A 39 -13.927 2.454 -10.540 1.00 22.21 H new