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+ 159:sc= -0.0805 (180deg=-0.582) USER MOD Single : A 10 LYS NZ :NH3+ -145:sc= 1.48 (180deg=0.711) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.342 K(o=-0.34,f=-1.8) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.35 USER MOD Single : A 35 GLN : amide:sc= -0.431 K(o=-0.43,f=-1.4) USER MOD Single : A 38 LYS NZ :NH3+ 163:sc= -0.0193 (180deg=-0.201) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 1.034 -0.371 -6.454 1.00 73.32 N ATOM 57 CA ALA A 5 1.999 -0.177 -7.529 1.00 3.14 C ATOM 58 C ALA A 5 1.686 -1.078 -8.718 1.00 71.30 C ATOM 59 O ALA A 5 1.909 -0.704 -9.870 1.00 33.33 O ATOM 60 CB ALA A 5 3.411 -0.438 -7.023 1.00 74.05 C ATOM 0 HA ALA A 5 1.930 0.858 -7.864 1.00 3.14 H new ATOM 0 HB1 ALA A 5 4.122 -0.290 -7.836 1.00 74.05 H new ATOM 0 HB2 ALA A 5 3.640 0.252 -6.210 1.00 74.05 H new ATOM 0 HB3 ALA A 5 3.484 -1.463 -6.660 1.00 74.05 H new ATOM 66 N LYS A 6 1.168 -2.268 -8.432 1.00 64.34 N ATOM 67 CA LYS A 6 0.823 -3.224 -9.478 1.00 64.01 C ATOM 68 C LYS A 6 -0.180 -2.622 -10.456 1.00 40.44 C ATOM 69 O LYS A 6 -0.231 -3.006 -11.625 1.00 64.54 O ATOM 70 CB LYS A 6 0.247 -4.500 -8.861 1.00 71.31 C ATOM 71 CG LYS A 6 1.180 -5.171 -7.867 1.00 53.53 C ATOM 72 CD LYS A 6 2.436 -5.690 -8.545 1.00 65.21 C ATOM 73 CE LYS A 6 3.224 -6.612 -7.627 1.00 62.31 C ATOM 74 NZ LYS A 6 2.437 -7.816 -7.242 1.00 70.31 N ATOM 0 H LYS A 6 0.978 -2.593 -7.484 1.00 64.34 H new ATOM 0 HA LYS A 6 1.733 -3.471 -10.025 1.00 64.01 H new ATOM 0 HB2 LYS A 6 -0.691 -4.260 -8.361 1.00 71.31 H new ATOM 0 HB3 LYS A 6 0.012 -5.205 -9.658 1.00 71.31 H new ATOM 0 HG2 LYS A 6 1.454 -4.461 -7.087 1.00 53.53 H new ATOM 0 HG3 LYS A 6 0.661 -5.996 -7.379 1.00 53.53 H new ATOM 0 HD2 LYS A 6 2.165 -6.225 -9.455 1.00 65.21 H new ATOM 0 HD3 LYS A 6 3.063 -4.850 -8.844 1.00 65.21 H new ATOM 0 HE2 LYS A 6 4.142 -6.922 -8.125 1.00 62.31 H new ATOM 0 HE3 LYS A 6 3.517 -6.067 -6.729 1.00 62.31 H new ATOM 0 HZ1 LYS A 6 3.084 -8.569 -6.932 1.00 70.31 H new ATOM 0 HZ2 LYS A 6 1.790 -7.574 -6.465 1.00 70.31 H new ATOM 0 HZ3 LYS A 6 1.887 -8.147 -8.060 1.00 70.31 H new ATOM 88 N LEU A 7 -0.976 -1.675 -9.972 1.00 43.52 N ATOM 89 CA LEU A 7 -1.977 -1.017 -10.805 1.00 33.23 C ATOM 90 C LEU A 7 -1.510 0.373 -11.223 1.00 14.44 C ATOM 91 O LEU A 7 -1.811 0.836 -12.323 1.00 64.03 O ATOM 92 CB LEU A 7 -3.307 -0.917 -10.055 1.00 23.34 C ATOM 93 CG LEU A 7 -3.702 -2.139 -9.225 1.00 35.04 C ATOM 94 CD1 LEU A 7 -4.851 -1.798 -8.287 1.00 64.43 C ATOM 95 CD2 LEU A 7 -4.079 -3.301 -10.132 1.00 72.01 C ATOM 0 H LEU A 7 -0.948 -1.345 -9.007 1.00 43.52 H new ATOM 0 HA LEU A 7 -2.118 -1.618 -11.704 1.00 33.23 H new ATOM 0 HB2 LEU A 7 -3.264 -0.052 -9.394 1.00 23.34 H new ATOM 0 HB3 LEU A 7 -4.097 -0.725 -10.781 1.00 23.34 H new ATOM 0 HG LEU A 7 -2.844 -2.438 -8.623 1.00 35.04 H new ATOM 0 HD11 LEU A 7 -5.119 -2.679 -7.704 1.00 64.43 H new ATOM 0 HD12 LEU A 7 -4.546 -0.997 -7.614 1.00 64.43 H new ATOM 0 HD13 LEU A 7 -5.713 -1.473 -8.870 1.00 64.43 H new ATOM 0 HD21 LEU A 7 -4.357 -4.162 -9.524 1.00 72.01 H new ATOM 0 HD22 LEU A 7 -4.922 -3.013 -10.761 1.00 72.01 H new ATOM 0 HD23 LEU A 7 -3.229 -3.562 -10.762 1.00 72.01 H new ATOM 107 N VAL A 8 -0.772 1.035 -10.337 1.00 50.21 N ATOM 108 CA VAL A 8 -0.260 2.372 -10.615 1.00 73.20 C ATOM 109 C VAL A 8 0.806 2.337 -11.704 1.00 72.43 C ATOM 110 O VAL A 8 0.985 3.304 -12.443 1.00 40.31 O ATOM 111 CB VAL A 8 0.335 3.019 -9.350 1.00 52.14 C ATOM 112 CG1 VAL A 8 0.889 4.400 -9.667 1.00 72.23 C ATOM 113 CG2 VAL A 8 -0.711 3.095 -8.249 1.00 15.42 C ATOM 0 H VAL A 8 -0.515 0.667 -9.421 1.00 50.21 H new ATOM 0 HA VAL A 8 -1.105 2.970 -10.957 1.00 73.20 H new ATOM 0 HB VAL A 8 1.157 2.397 -8.996 1.00 52.14 H new ATOM 0 HG11 VAL A 8 1.305 4.842 -8.762 1.00 72.23 H new ATOM 0 HG12 VAL A 8 1.671 4.314 -10.421 1.00 72.23 H new ATOM 0 HG13 VAL A 8 0.088 5.035 -10.046 1.00 72.23 H new ATOM 0 HG21 VAL A 8 -0.274 3.555 -7.363 1.00 15.42 H new ATOM 0 HG22 VAL A 8 -1.555 3.695 -8.590 1.00 15.42 H new ATOM 0 HG23 VAL A 8 -1.055 2.090 -8.004 1.00 15.42 H new ATOM 123 N ALA A 9 1.511 1.214 -11.798 1.00 51.04 N ATOM 124 CA ALA A 9 2.558 1.051 -12.799 1.00 50.23 C ATOM 125 C ALA A 9 2.022 1.316 -14.202 1.00 62.13 C ATOM 126 O ALA A 9 2.772 1.689 -15.104 1.00 41.45 O ATOM 127 CB ALA A 9 3.156 -0.345 -12.715 1.00 71.33 C ATOM 0 H ALA A 9 1.376 0.404 -11.193 1.00 51.04 H new ATOM 0 HA ALA A 9 3.340 1.782 -12.593 1.00 50.23 H new ATOM 0 HB1 ALA A 9 3.936 -0.452 -13.468 1.00 71.33 H new ATOM 0 HB2 ALA A 9 3.584 -0.498 -11.724 1.00 71.33 H new ATOM 0 HB3 ALA A 9 2.376 -1.086 -12.892 1.00 71.33 H new ATOM 133 N LYS A 10 0.720 1.119 -14.380 1.00 42.41 N ATOM 134 CA LYS A 10 0.083 1.337 -15.673 1.00 53.12 C ATOM 135 C LYS A 10 -0.826 2.561 -15.632 1.00 53.35 C ATOM 136 O LYS A 10 -0.911 3.316 -16.601 1.00 54.24 O ATOM 137 CB LYS A 10 -0.725 0.103 -16.081 1.00 64.32 C ATOM 138 CG LYS A 10 0.122 -1.146 -16.260 1.00 12.13 C ATOM 139 CD LYS A 10 0.185 -1.964 -14.981 1.00 74.41 C ATOM 140 CE LYS A 10 0.885 -3.296 -15.205 1.00 51.14 C ATOM 141 NZ LYS A 10 0.880 -4.139 -13.978 1.00 73.10 N ATOM 0 H LYS A 10 0.085 0.809 -13.644 1.00 42.41 H new ATOM 0 HA LYS A 10 0.866 1.512 -16.411 1.00 53.12 H new ATOM 0 HB2 LYS A 10 -1.486 -0.089 -15.325 1.00 64.32 H new ATOM 0 HB3 LYS A 10 -1.249 0.314 -17.013 1.00 64.32 H new ATOM 0 HG2 LYS A 10 -0.292 -1.756 -17.063 1.00 12.13 H new ATOM 0 HG3 LYS A 10 1.130 -0.863 -16.562 1.00 12.13 H new ATOM 0 HD2 LYS A 10 0.713 -1.399 -14.212 1.00 74.41 H new ATOM 0 HD3 LYS A 10 -0.825 -2.140 -14.610 1.00 74.41 H new ATOM 0 HE2 LYS A 10 0.393 -3.833 -16.016 1.00 51.14 H new ATOM 0 HE3 LYS A 10 1.914 -3.117 -15.519 1.00 51.14 H new ATOM 0 HZ1 LYS A 10 1.766 -4.681 -13.926 1.00 73.10 H new ATOM 0 HZ2 LYS A 10 0.796 -3.530 -13.139 1.00 73.10 H new ATOM 0 HZ3 LYS A 10 0.074 -4.795 -14.011 1.00 73.10 H new ATOM 155 N PHE A 11 -1.503 2.753 -14.505 1.00 21.01 N ATOM 156 CA PHE A 11 -2.405 3.886 -14.338 1.00 52.30 C ATOM 157 C PHE A 11 -1.626 5.161 -14.029 1.00 43.21 C ATOM 158 O PHE A 11 -1.562 6.077 -14.849 1.00 24.35 O ATOM 159 CB PHE A 11 -3.410 3.605 -13.218 1.00 45.34 C ATOM 160 CG PHE A 11 -4.318 2.444 -13.506 1.00 13.52 C ATOM 161 CD1 PHE A 11 -4.858 2.267 -14.769 1.00 71.55 C ATOM 162 CD2 PHE A 11 -4.632 1.531 -12.513 1.00 34.14 C ATOM 163 CE1 PHE A 11 -5.695 1.200 -15.036 1.00 72.32 C ATOM 164 CE2 PHE A 11 -5.469 0.462 -12.774 1.00 24.24 C ATOM 165 CZ PHE A 11 -6.000 0.295 -14.037 1.00 41.55 C ATOM 0 H PHE A 11 -1.444 2.138 -13.693 1.00 21.01 H new ATOM 0 HA PHE A 11 -2.945 4.029 -15.274 1.00 52.30 H new ATOM 0 HB2 PHE A 11 -2.867 3.411 -12.293 1.00 45.34 H new ATOM 0 HB3 PHE A 11 -4.015 4.496 -13.051 1.00 45.34 H new ATOM 0 HD1 PHE A 11 -4.622 2.970 -15.554 1.00 71.55 H new ATOM 0 HD2 PHE A 11 -4.218 1.656 -11.523 1.00 34.14 H new ATOM 0 HE1 PHE A 11 -6.110 1.074 -16.025 1.00 72.32 H new ATOM 0 HE2 PHE A 11 -5.707 -0.242 -11.990 1.00 24.24 H new ATOM 0 HZ PHE A 11 -6.652 -0.541 -14.244 1.00 41.55 H new ATOM 175 N GLY A 12 -1.034 5.213 -12.839 1.00 75.12 N ATOM 176 CA GLY A 12 -0.268 6.379 -12.442 1.00 2.21 C ATOM 177 C GLY A 12 -0.900 7.120 -11.281 1.00 0.54 C ATOM 178 O GLY A 12 -1.992 6.770 -10.833 1.00 1.40 O ATOM 0 H GLY A 12 -1.072 4.468 -12.143 1.00 75.12 H new ATOM 0 HA2 GLY A 12 0.741 6.071 -12.166 1.00 2.21 H new ATOM 0 HA3 GLY A 12 -0.174 7.055 -13.292 1.00 2.21 H new ATOM 182 N TRP A 13 -0.212 8.146 -10.791 1.00 74.30 N ATOM 183 CA TRP A 13 -0.713 8.937 -9.673 1.00 10.31 C ATOM 184 C TRP A 13 -1.942 9.741 -10.082 1.00 40.55 C ATOM 185 O TRP A 13 -2.989 9.692 -9.437 1.00 32.31 O ATOM 186 CB TRP A 13 0.378 9.877 -9.158 1.00 2.04 C ATOM 187 CG TRP A 13 1.761 9.316 -9.300 1.00 12.23 C ATOM 188 CD1 TRP A 13 2.791 9.848 -10.023 1.00 35.45 C ATOM 189 CD2 TRP A 13 2.263 8.115 -8.705 1.00 65.32 C ATOM 190 NE1 TRP A 13 3.903 9.049 -9.913 1.00 61.32 N ATOM 191 CE2 TRP A 13 3.606 7.980 -9.110 1.00 20.32 C ATOM 192 CE3 TRP A 13 1.711 7.141 -7.869 1.00 21.10 C ATOM 193 CZ2 TRP A 13 4.401 6.910 -8.707 1.00 33.12 C ATOM 194 CZ3 TRP A 13 2.501 6.079 -7.470 1.00 50.51 C ATOM 195 CH2 TRP A 13 3.834 5.971 -7.888 1.00 50.02 C ATOM 0 H TRP A 13 0.693 8.449 -11.150 1.00 74.30 H new ATOM 0 HA TRP A 13 -1.000 8.252 -8.875 1.00 10.31 H new ATOM 0 HB2 TRP A 13 0.319 10.821 -9.699 1.00 2.04 H new ATOM 0 HB3 TRP A 13 0.190 10.099 -8.108 1.00 2.04 H new ATOM 0 HD1 TRP A 13 2.739 10.762 -10.596 1.00 35.45 H new ATOM 0 HE1 TRP A 13 4.804 9.224 -10.358 1.00 61.32 H new ATOM 0 HE3 TRP A 13 0.685 7.216 -7.540 1.00 21.10 H new ATOM 0 HZ2 TRP A 13 5.428 6.824 -9.029 1.00 33.12 H new ATOM 0 HZ3 TRP A 13 2.084 5.320 -6.825 1.00 50.51 H new ATOM 0 HH2 TRP A 13 4.426 5.130 -7.557 1.00 50.02 H new ATOM 206 N PRO A 14 -1.815 10.501 -11.181 1.00 23.13 N ATOM 207 CA PRO A 14 -2.906 11.330 -11.701 1.00 32.31 C ATOM 208 C PRO A 14 -4.038 10.495 -12.290 1.00 61.33 C ATOM 209 O PRO A 14 -5.099 11.020 -12.629 1.00 21.44 O ATOM 210 CB PRO A 14 -2.230 12.161 -12.794 1.00 12.42 C ATOM 211 CG PRO A 14 -1.063 11.342 -13.226 1.00 13.31 C ATOM 212 CD PRO A 14 -0.596 10.609 -12.000 1.00 25.55 C ATOM 0 HA PRO A 14 -3.372 11.929 -10.918 1.00 32.31 H new ATOM 0 HB2 PRO A 14 -2.910 12.350 -13.625 1.00 12.42 H new ATOM 0 HB3 PRO A 14 -1.913 13.132 -12.414 1.00 12.42 H new ATOM 0 HG2 PRO A 14 -1.346 10.644 -14.014 1.00 13.31 H new ATOM 0 HG3 PRO A 14 -0.271 11.973 -13.629 1.00 13.31 H new ATOM 0 HD2 PRO A 14 -0.191 9.628 -12.248 1.00 25.55 H new ATOM 0 HD3 PRO A 14 0.190 11.156 -11.480 1.00 25.55 H new ATOM 220 N PHE A 15 -3.805 9.192 -12.410 1.00 72.21 N ATOM 221 CA PHE A 15 -4.805 8.284 -12.959 1.00 75.14 C ATOM 222 C PHE A 15 -5.487 7.490 -11.849 1.00 71.40 C ATOM 223 O PHE A 15 -6.687 7.218 -11.912 1.00 44.51 O ATOM 224 CB PHE A 15 -4.160 7.327 -13.964 1.00 1.12 C ATOM 225 CG PHE A 15 -5.073 6.935 -15.090 1.00 42.13 C ATOM 226 CD1 PHE A 15 -6.025 5.944 -14.915 1.00 61.01 C ATOM 227 CD2 PHE A 15 -4.978 7.557 -16.325 1.00 13.43 C ATOM 228 CE1 PHE A 15 -6.867 5.581 -15.949 1.00 42.05 C ATOM 229 CE2 PHE A 15 -5.818 7.199 -17.363 1.00 4.05 C ATOM 230 CZ PHE A 15 -6.762 6.209 -17.175 1.00 72.22 C ATOM 0 H PHE A 15 -2.932 8.741 -12.134 1.00 72.21 H new ATOM 0 HA PHE A 15 -5.560 8.882 -13.470 1.00 75.14 H new ATOM 0 HB2 PHE A 15 -3.267 7.795 -14.377 1.00 1.12 H new ATOM 0 HB3 PHE A 15 -3.835 6.428 -13.440 1.00 1.12 H new ATOM 0 HD1 PHE A 15 -6.110 5.449 -13.959 1.00 61.01 H new ATOM 0 HD2 PHE A 15 -4.239 8.330 -16.478 1.00 13.43 H new ATOM 0 HE1 PHE A 15 -7.606 4.808 -15.799 1.00 42.05 H new ATOM 0 HE2 PHE A 15 -5.736 7.693 -18.320 1.00 4.05 H new ATOM 0 HZ PHE A 15 -7.417 5.926 -17.985 1.00 72.22 H new ATOM 240 N ILE A 16 -4.714 7.120 -10.834 1.00 65.41 N ATOM 241 CA ILE A 16 -5.242 6.357 -9.710 1.00 10.11 C ATOM 242 C ILE A 16 -6.011 7.257 -8.748 1.00 61.14 C ATOM 243 O ILE A 16 -6.950 6.817 -8.085 1.00 75.04 O ATOM 244 CB ILE A 16 -4.118 5.641 -8.937 1.00 74.05 C ATOM 245 CG1 ILE A 16 -4.711 4.639 -7.944 1.00 61.04 C ATOM 246 CG2 ILE A 16 -3.242 6.654 -8.217 1.00 11.34 C ATOM 247 CD1 ILE A 16 -3.671 3.784 -7.256 1.00 24.51 C ATOM 0 H ILE A 16 -3.719 7.336 -10.767 1.00 65.41 H new ATOM 0 HA ILE A 16 -5.918 5.610 -10.126 1.00 10.11 H new ATOM 0 HB ILE A 16 -3.498 5.095 -9.648 1.00 74.05 H new ATOM 0 HG12 ILE A 16 -5.281 5.181 -7.190 1.00 61.04 H new ATOM 0 HG13 ILE A 16 -5.413 3.991 -8.469 1.00 61.04 H new ATOM 0 HG21 ILE A 16 -2.453 6.133 -7.675 1.00 11.34 H new ATOM 0 HG22 ILE A 16 -2.796 7.332 -8.945 1.00 11.34 H new ATOM 0 HG23 ILE A 16 -3.848 7.225 -7.514 1.00 11.34 H new ATOM 0 HD11 ILE A 16 -4.163 3.097 -6.567 1.00 24.51 H new ATOM 0 HD12 ILE A 16 -3.117 3.214 -8.002 1.00 24.51 H new ATOM 0 HD13 ILE A 16 -2.983 4.423 -6.703 1.00 24.51 H new ATOM 259 N LYS A 17 -5.607 8.521 -8.679 1.00 20.24 N ATOM 260 CA LYS A 17 -6.259 9.486 -7.801 1.00 21.41 C ATOM 261 C LYS A 17 -7.664 9.811 -8.298 1.00 21.40 C ATOM 262 O LYS A 17 -8.508 10.285 -7.538 1.00 53.30 O ATOM 263 CB LYS A 17 -5.428 10.768 -7.712 1.00 74.13 C ATOM 264 CG LYS A 17 -5.465 11.605 -8.979 1.00 63.12 C ATOM 265 CD LYS A 17 -4.597 12.846 -8.853 1.00 14.14 C ATOM 266 CE LYS A 17 -5.004 13.915 -9.855 1.00 72.14 C ATOM 267 NZ LYS A 17 -6.184 14.694 -9.388 1.00 4.44 N ATOM 0 H LYS A 17 -4.831 8.901 -9.221 1.00 20.24 H new ATOM 0 HA LYS A 17 -6.338 9.042 -6.809 1.00 21.41 H new ATOM 0 HB2 LYS A 17 -5.791 11.369 -6.878 1.00 74.13 H new ATOM 0 HB3 LYS A 17 -4.394 10.506 -7.490 1.00 74.13 H new ATOM 0 HG2 LYS A 17 -5.123 11.005 -9.823 1.00 63.12 H new ATOM 0 HG3 LYS A 17 -6.493 11.899 -9.192 1.00 63.12 H new ATOM 0 HD2 LYS A 17 -4.676 13.245 -7.842 1.00 14.14 H new ATOM 0 HD3 LYS A 17 -3.552 12.578 -9.010 1.00 14.14 H new ATOM 0 HE2 LYS A 17 -4.166 14.592 -10.024 1.00 72.14 H new ATOM 0 HE3 LYS A 17 -5.234 13.447 -10.812 1.00 72.14 H new ATOM 0 HZ1 LYS A 17 -6.429 15.412 -10.099 1.00 4.44 H new ATOM 0 HZ2 LYS A 17 -6.991 14.053 -9.251 1.00 4.44 H new ATOM 0 HZ3 LYS A 17 -5.957 15.162 -8.488 1.00 4.44 H new ATOM 281 N LYS A 18 -7.909 9.551 -9.578 1.00 24.11 N ATOM 282 CA LYS A 18 -9.212 9.813 -10.177 1.00 21.13 C ATOM 283 C LYS A 18 -10.286 8.930 -9.549 1.00 53.51 C ATOM 284 O LYS A 18 -11.437 9.344 -9.403 1.00 44.44 O ATOM 285 CB LYS A 18 -9.159 9.574 -11.687 1.00 53.34 C ATOM 286 CG LYS A 18 -8.463 10.685 -12.455 1.00 21.23 C ATOM 287 CD LYS A 18 -9.335 11.925 -12.555 1.00 71.14 C ATOM 288 CE LYS A 18 -8.589 13.079 -13.207 1.00 14.41 C ATOM 289 NZ LYS A 18 -9.211 14.394 -12.885 1.00 34.41 N ATOM 0 H LYS A 18 -7.221 9.159 -10.221 1.00 24.11 H new ATOM 0 HA LYS A 18 -9.468 10.856 -9.989 1.00 21.13 H new ATOM 0 HB2 LYS A 18 -8.644 8.633 -11.880 1.00 53.34 H new ATOM 0 HB3 LYS A 18 -10.175 9.464 -12.065 1.00 53.34 H new ATOM 0 HG2 LYS A 18 -7.525 10.938 -11.961 1.00 21.23 H new ATOM 0 HG3 LYS A 18 -8.212 10.334 -13.456 1.00 21.23 H new ATOM 0 HD2 LYS A 18 -10.230 11.696 -13.133 1.00 71.14 H new ATOM 0 HD3 LYS A 18 -9.665 12.220 -11.559 1.00 71.14 H new ATOM 0 HE2 LYS A 18 -7.552 13.076 -12.872 1.00 14.41 H new ATOM 0 HE3 LYS A 18 -8.576 12.938 -14.288 1.00 14.41 H new ATOM 0 HZ1 LYS A 18 -8.674 15.155 -13.348 1.00 34.41 H new ATOM 0 HZ2 LYS A 18 -10.193 14.406 -13.227 1.00 34.41 H new ATOM 0 HZ3 LYS A 18 -9.201 14.540 -11.855 1.00 34.41 H new ATOM 303 N PHE A 19 -9.903 7.713 -9.178 1.00 13.21 N ATOM 304 CA PHE A 19 -10.834 6.773 -8.565 1.00 71.43 C ATOM 305 C PHE A 19 -10.142 5.950 -7.483 1.00 20.25 C ATOM 306 O PHE A 19 -10.360 4.743 -7.370 1.00 43.20 O ATOM 307 CB PHE A 19 -11.426 5.844 -9.627 1.00 75.31 C ATOM 308 CG PHE A 19 -12.237 6.562 -10.668 1.00 1.55 C ATOM 309 CD1 PHE A 19 -11.617 7.186 -11.738 1.00 52.24 C ATOM 310 CD2 PHE A 19 -13.618 6.614 -10.575 1.00 74.11 C ATOM 311 CE1 PHE A 19 -12.361 7.849 -12.697 1.00 24.14 C ATOM 312 CE2 PHE A 19 -14.367 7.275 -11.531 1.00 32.23 C ATOM 313 CZ PHE A 19 -13.737 7.892 -12.593 1.00 53.24 C ATOM 0 H PHE A 19 -8.955 7.355 -9.291 1.00 13.21 H new ATOM 0 HA PHE A 19 -11.638 7.345 -8.103 1.00 71.43 H new ATOM 0 HB2 PHE A 19 -10.616 5.304 -10.118 1.00 75.31 H new ATOM 0 HB3 PHE A 19 -12.055 5.100 -9.138 1.00 75.31 H new ATOM 0 HD1 PHE A 19 -10.541 7.154 -11.824 1.00 52.24 H new ATOM 0 HD2 PHE A 19 -14.116 6.133 -9.746 1.00 74.11 H new ATOM 0 HE1 PHE A 19 -11.866 8.333 -13.526 1.00 24.14 H new ATOM 0 HE2 PHE A 19 -15.443 7.309 -11.447 1.00 32.23 H new ATOM 0 HZ PHE A 19 -14.320 8.408 -13.342 1.00 53.24 H new ATOM 323 N TYR A 20 -9.307 6.611 -6.689 1.00 11.13 N ATOM 324 CA TYR A 20 -8.580 5.942 -5.617 1.00 31.43 C ATOM 325 C TYR A 20 -9.543 5.347 -4.594 1.00 73.41 C ATOM 326 O TYR A 20 -9.261 4.316 -3.983 1.00 63.20 O ATOM 327 CB TYR A 20 -7.629 6.921 -4.928 1.00 3.41 C ATOM 328 CG TYR A 20 -6.704 6.265 -3.928 1.00 2.53 C ATOM 329 CD1 TYR A 20 -5.881 5.210 -4.301 1.00 2.24 C ATOM 330 CD2 TYR A 20 -6.652 6.702 -2.609 1.00 74.04 C ATOM 331 CE1 TYR A 20 -5.035 4.608 -3.390 1.00 21.52 C ATOM 332 CE2 TYR A 20 -5.809 6.106 -1.692 1.00 45.31 C ATOM 333 CZ TYR A 20 -5.002 5.059 -2.087 1.00 12.21 C ATOM 334 OH TYR A 20 -4.160 4.463 -1.177 1.00 21.50 O ATOM 0 H TYR A 20 -9.117 7.610 -6.768 1.00 11.13 H new ATOM 0 HA TYR A 20 -8.000 5.131 -6.058 1.00 31.43 H new ATOM 0 HB2 TYR A 20 -7.031 7.427 -5.686 1.00 3.41 H new ATOM 0 HB3 TYR A 20 -8.215 7.687 -4.420 1.00 3.41 H new ATOM 0 HD1 TYR A 20 -5.903 4.854 -5.321 1.00 2.24 H new ATOM 0 HD2 TYR A 20 -7.282 7.522 -2.296 1.00 74.04 H new ATOM 0 HE1 TYR A 20 -4.402 3.788 -3.697 1.00 21.52 H new ATOM 0 HE2 TYR A 20 -5.782 6.458 -0.671 1.00 45.31 H new ATOM 0 HH TYR A 20 -4.258 4.900 -0.305 1.00 21.50 H new ATOM 344 N LYS A 21 -10.684 6.004 -4.413 1.00 61.23 N ATOM 345 CA LYS A 21 -11.692 5.541 -3.467 1.00 52.40 C ATOM 346 C LYS A 21 -12.236 4.176 -3.875 1.00 53.24 C ATOM 347 O LYS A 21 -12.708 3.410 -3.036 1.00 3.14 O ATOM 348 CB LYS A 21 -12.838 6.552 -3.376 1.00 44.31 C ATOM 349 CG LYS A 21 -12.434 7.874 -2.745 1.00 60.41 C ATOM 350 CD LYS A 21 -12.293 7.751 -1.237 1.00 51.41 C ATOM 351 CE LYS A 21 -11.717 9.020 -0.627 1.00 23.35 C ATOM 352 NZ LYS A 21 -11.366 8.834 0.809 1.00 44.33 N ATOM 0 H LYS A 21 -10.934 6.859 -4.910 1.00 61.23 H new ATOM 0 HA LYS A 21 -11.220 5.446 -2.489 1.00 52.40 H new ATOM 0 HB2 LYS A 21 -13.226 6.740 -4.377 1.00 44.31 H new ATOM 0 HB3 LYS A 21 -13.651 6.116 -2.796 1.00 44.31 H new ATOM 0 HG2 LYS A 21 -11.490 8.209 -3.174 1.00 60.41 H new ATOM 0 HG3 LYS A 21 -13.179 8.634 -2.981 1.00 60.41 H new ATOM 0 HD2 LYS A 21 -13.267 7.543 -0.795 1.00 51.41 H new ATOM 0 HD3 LYS A 21 -11.648 6.906 -0.998 1.00 51.41 H new ATOM 0 HE2 LYS A 21 -10.828 9.319 -1.183 1.00 23.35 H new ATOM 0 HE3 LYS A 21 -12.440 9.830 -0.722 1.00 23.35 H new ATOM 0 HZ1 LYS A 21 -10.977 9.720 1.189 1.00 44.33 H new ATOM 0 HZ2 LYS A 21 -12.219 8.573 1.344 1.00 44.33 H new ATOM 0 HZ3 LYS A 21 -10.657 8.078 0.898 1.00 44.33 H new ATOM 366 N GLN A 22 -12.166 3.879 -5.169 1.00 10.00 N ATOM 367 CA GLN A 22 -12.651 2.605 -5.687 1.00 52.42 C ATOM 368 C GLN A 22 -11.495 1.643 -5.935 1.00 62.43 C ATOM 369 O GLN A 22 -11.637 0.431 -5.768 1.00 24.11 O ATOM 370 CB GLN A 22 -13.436 2.823 -6.982 1.00 41.20 C ATOM 371 CG GLN A 22 -14.091 1.560 -7.516 1.00 62.34 C ATOM 372 CD GLN A 22 -15.493 1.356 -6.977 1.00 50.33 C ATOM 373 OE1 GLN A 22 -15.690 0.679 -5.968 1.00 53.00 O ATOM 374 NE2 GLN A 22 -16.477 1.943 -7.649 1.00 3.31 N ATOM 0 H GLN A 22 -11.779 4.503 -5.877 1.00 10.00 H new ATOM 0 HA GLN A 22 -13.311 2.165 -4.940 1.00 52.42 H new ATOM 0 HB2 GLN A 22 -14.205 3.576 -6.809 1.00 41.20 H new ATOM 0 HB3 GLN A 22 -12.764 3.223 -7.741 1.00 41.20 H new ATOM 0 HG2 GLN A 22 -14.128 1.607 -8.604 1.00 62.34 H new ATOM 0 HG3 GLN A 22 -13.477 0.698 -7.255 1.00 62.34 H new ATOM 0 HE21 GLN A 22 -16.268 2.495 -8.481 1.00 3.31 H new ATOM 0 HE22 GLN A 22 -17.442 1.841 -7.333 1.00 3.31 H new ATOM 383 N ILE A 23 -10.352 2.189 -6.335 1.00 42.34 N ATOM 384 CA ILE A 23 -9.171 1.378 -6.606 1.00 11.42 C ATOM 385 C ILE A 23 -8.637 0.741 -5.327 1.00 52.43 C ATOM 386 O ILE A 23 -8.552 -0.482 -5.220 1.00 52.40 O ATOM 387 CB ILE A 23 -8.052 2.213 -7.256 1.00 60.13 C ATOM 388 CG1 ILE A 23 -8.536 2.812 -8.578 1.00 43.53 C ATOM 389 CG2 ILE A 23 -6.814 1.357 -7.478 1.00 61.02 C ATOM 390 CD1 ILE A 23 -7.948 4.174 -8.875 1.00 10.30 C ATOM 0 H ILE A 23 -10.218 3.190 -6.479 1.00 42.34 H new ATOM 0 HA ILE A 23 -9.478 0.595 -7.299 1.00 11.42 H new ATOM 0 HB ILE A 23 -7.790 3.029 -6.583 1.00 60.13 H new ATOM 0 HG12 ILE A 23 -8.283 2.131 -9.390 1.00 43.53 H new ATOM 0 HG13 ILE A 23 -9.623 2.891 -8.555 1.00 43.53 H new ATOM 0 HG21 ILE A 23 -6.032 1.961 -7.938 1.00 61.02 H new ATOM 0 HG22 ILE A 23 -6.461 0.973 -6.521 1.00 61.02 H new ATOM 0 HG23 ILE A 23 -7.061 0.523 -8.134 1.00 61.02 H new ATOM 0 HD11 ILE A 23 -8.335 4.538 -9.827 1.00 10.30 H new ATOM 0 HD12 ILE A 23 -8.223 4.870 -8.082 1.00 10.30 H new ATOM 0 HD13 ILE A 23 -6.862 4.097 -8.930 1.00 10.30 H new ATOM 402 N MET A 24 -8.280 1.579 -4.360 1.00 13.45 N ATOM 403 CA MET A 24 -7.757 1.098 -3.086 1.00 74.43 C ATOM 404 C MET A 24 -8.695 0.064 -2.470 1.00 23.01 C ATOM 405 O MET A 24 -8.256 -0.831 -1.748 1.00 73.32 O ATOM 406 CB MET A 24 -7.559 2.265 -2.118 1.00 22.14 C ATOM 407 CG MET A 24 -8.857 2.801 -1.537 1.00 74.40 C ATOM 408 SD MET A 24 -8.703 4.493 -0.935 1.00 11.13 S ATOM 409 CE MET A 24 -8.035 4.210 0.703 1.00 53.10 C ATOM 0 H MET A 24 -8.343 2.594 -4.434 1.00 13.45 H new ATOM 0 HA MET A 24 -6.793 0.624 -3.273 1.00 74.43 H new ATOM 0 HB2 MET A 24 -6.911 1.944 -1.302 1.00 22.14 H new ATOM 0 HB3 MET A 24 -7.042 3.072 -2.637 1.00 22.14 H new ATOM 0 HG2 MET A 24 -9.636 2.760 -2.299 1.00 74.40 H new ATOM 0 HG3 MET A 24 -9.178 2.156 -0.719 1.00 74.40 H new ATOM 0 HE1 MET A 24 -7.884 5.166 1.204 1.00 53.10 H new ATOM 0 HE2 MET A 24 -8.733 3.604 1.281 1.00 53.10 H new ATOM 0 HE3 MET A 24 -7.082 3.688 0.622 1.00 53.10 H new ATOM 419 N GLN A 25 -9.985 0.195 -2.759 1.00 73.11 N ATOM 420 CA GLN A 25 -10.983 -0.728 -2.232 1.00 13.14 C ATOM 421 C GLN A 25 -10.741 -2.144 -2.745 1.00 1.53 C ATOM 422 O GLN A 25 -10.774 -3.107 -1.979 1.00 11.24 O ATOM 423 CB GLN A 25 -12.390 -0.267 -2.618 1.00 2.43 C ATOM 424 CG GLN A 25 -13.008 0.700 -1.621 1.00 1.50 C ATOM 425 CD GLN A 25 -13.249 0.066 -0.265 1.00 53.43 C ATOM 426 OE1 GLN A 25 -13.074 -1.140 -0.091 1.00 44.12 O ATOM 427 NE2 GLN A 25 -13.654 0.878 0.705 1.00 52.05 N ATOM 0 H GLN A 25 -10.364 0.931 -3.355 1.00 73.11 H new ATOM 0 HA GLN A 25 -10.896 -0.735 -1.146 1.00 13.14 H new ATOM 0 HB2 GLN A 25 -12.351 0.209 -3.598 1.00 2.43 H new ATOM 0 HB3 GLN A 25 -13.036 -1.140 -2.713 1.00 2.43 H new ATOM 0 HG2 GLN A 25 -12.352 1.563 -1.503 1.00 1.50 H new ATOM 0 HG3 GLN A 25 -13.953 1.070 -2.018 1.00 1.50 H new ATOM 0 HE21 GLN A 25 -13.786 1.872 0.516 1.00 52.05 H new ATOM 0 HE22 GLN A 25 -13.833 0.508 1.639 1.00 52.05 H new ATOM 436 N PHE A 26 -10.498 -2.262 -4.046 1.00 25.43 N ATOM 437 CA PHE A 26 -10.251 -3.561 -4.662 1.00 2.12 C ATOM 438 C PHE A 26 -9.153 -4.316 -3.918 1.00 43.24 C ATOM 439 O PHE A 26 -9.323 -5.479 -3.553 1.00 62.30 O ATOM 440 CB PHE A 26 -9.860 -3.386 -6.131 1.00 35.21 C ATOM 441 CG PHE A 26 -10.957 -2.805 -6.977 1.00 44.33 C ATOM 442 CD1 PHE A 26 -12.236 -3.334 -6.937 1.00 32.41 C ATOM 443 CD2 PHE A 26 -10.707 -1.729 -7.814 1.00 11.32 C ATOM 444 CE1 PHE A 26 -13.247 -2.801 -7.714 1.00 73.52 C ATOM 445 CE2 PHE A 26 -11.714 -1.191 -8.593 1.00 71.30 C ATOM 446 CZ PHE A 26 -12.985 -1.729 -8.544 1.00 75.11 C ATOM 0 H PHE A 26 -10.467 -1.475 -4.694 1.00 25.43 H new ATOM 0 HA PHE A 26 -11.171 -4.143 -4.605 1.00 2.12 H new ATOM 0 HB2 PHE A 26 -8.984 -2.740 -6.191 1.00 35.21 H new ATOM 0 HB3 PHE A 26 -9.571 -4.354 -6.540 1.00 35.21 H new ATOM 0 HD1 PHE A 26 -12.446 -4.173 -6.291 1.00 32.41 H new ATOM 0 HD2 PHE A 26 -9.714 -1.306 -7.858 1.00 11.32 H new ATOM 0 HE1 PHE A 26 -14.241 -3.222 -7.672 1.00 73.52 H new ATOM 0 HE2 PHE A 26 -11.507 -0.351 -9.239 1.00 71.30 H new ATOM 0 HZ PHE A 26 -13.773 -1.312 -9.154 1.00 75.11 H new ATOM 456 N ILE A 27 -8.027 -3.645 -3.699 1.00 23.30 N ATOM 457 CA ILE A 27 -6.901 -4.252 -2.999 1.00 50.12 C ATOM 458 C ILE A 27 -7.342 -4.862 -1.673 1.00 12.40 C ATOM 459 O ILE A 27 -7.046 -6.019 -1.381 1.00 22.32 O ATOM 460 CB ILE A 27 -5.784 -3.225 -2.733 1.00 73.21 C ATOM 461 CG1 ILE A 27 -5.293 -2.620 -4.050 1.00 32.40 C ATOM 462 CG2 ILE A 27 -4.633 -3.877 -1.982 1.00 34.43 C ATOM 463 CD1 ILE A 27 -4.782 -3.649 -5.034 1.00 23.22 C ATOM 0 H ILE A 27 -7.870 -2.682 -3.996 1.00 23.30 H new ATOM 0 HA ILE A 27 -6.514 -5.039 -3.647 1.00 50.12 H new ATOM 0 HB ILE A 27 -6.188 -2.423 -2.115 1.00 73.21 H new ATOM 0 HG12 ILE A 27 -6.108 -2.062 -4.511 1.00 32.40 H new ATOM 0 HG13 ILE A 27 -4.498 -1.905 -3.838 1.00 32.40 H new ATOM 0 HG21 ILE A 27 -3.852 -3.139 -1.802 1.00 34.43 H new ATOM 0 HG22 ILE A 27 -4.993 -4.264 -1.029 1.00 34.43 H new ATOM 0 HG23 ILE A 27 -4.228 -4.696 -2.577 1.00 34.43 H new ATOM 0 HD11 ILE A 27 -4.451 -3.149 -5.944 1.00 23.22 H new ATOM 0 HD12 ILE A 27 -3.945 -4.191 -4.592 1.00 23.22 H new ATOM 0 HD13 ILE A 27 -5.581 -4.350 -5.275 1.00 23.22 H new ATOM 475 N GLY A 28 -8.055 -4.074 -0.873 1.00 42.43 N ATOM 476 CA GLY A 28 -8.527 -4.554 0.412 1.00 13.41 C ATOM 477 C GLY A 28 -9.608 -5.607 0.276 1.00 74.42 C ATOM 478 O GLY A 28 -9.870 -6.361 1.213 1.00 62.45 O ATOM 0 H GLY A 28 -8.314 -3.112 -1.092 1.00 42.43 H new ATOM 0 HA2 GLY A 28 -7.689 -4.969 0.972 1.00 13.41 H new ATOM 0 HA3 GLY A 28 -8.913 -3.715 0.991 1.00 13.41 H new ATOM 482 N GLN A 29 -10.239 -5.658 -0.893 1.00 62.32 N ATOM 483 CA GLN A 29 -11.299 -6.626 -1.147 1.00 74.20 C ATOM 484 C GLN A 29 -10.718 -8.001 -1.460 1.00 72.12 C ATOM 485 O GLN A 29 -11.295 -9.026 -1.100 1.00 60.55 O ATOM 486 CB GLN A 29 -12.181 -6.156 -2.305 1.00 71.33 C ATOM 487 CG GLN A 29 -13.185 -7.200 -2.768 1.00 11.21 C ATOM 488 CD GLN A 29 -14.501 -6.589 -3.208 1.00 0.12 C ATOM 489 OE1 GLN A 29 -14.530 -5.681 -4.040 1.00 20.34 O ATOM 490 NE2 GLN A 29 -15.600 -7.085 -2.651 1.00 3.53 N ATOM 0 H GLN A 29 -10.034 -5.040 -1.679 1.00 62.32 H new ATOM 0 HA GLN A 29 -11.907 -6.706 -0.246 1.00 74.20 H new ATOM 0 HB2 GLN A 29 -12.718 -5.258 -2.000 1.00 71.33 H new ATOM 0 HB3 GLN A 29 -11.545 -5.878 -3.145 1.00 71.33 H new ATOM 0 HG2 GLN A 29 -12.758 -7.768 -3.595 1.00 11.21 H new ATOM 0 HG3 GLN A 29 -13.369 -7.906 -1.958 1.00 11.21 H new ATOM 0 HE21 GLN A 29 -15.530 -7.837 -1.966 1.00 3.53 H new ATOM 0 HE22 GLN A 29 -16.514 -6.714 -2.908 1.00 3.53 H new ATOM 499 N GLY A 30 -9.572 -8.014 -2.134 1.00 22.34 N ATOM 500 CA GLY A 30 -8.932 -9.269 -2.484 1.00 41.23 C ATOM 501 C GLY A 30 -8.920 -9.515 -3.980 1.00 20.21 C ATOM 502 O GLY A 30 -8.804 -10.656 -4.427 1.00 21.55 O ATOM 0 H GLY A 30 -9.076 -7.179 -2.444 1.00 22.34 H new ATOM 0 HA2 GLY A 30 -7.908 -9.268 -2.111 1.00 41.23 H new ATOM 0 HA3 GLY A 30 -9.451 -10.089 -1.988 1.00 41.23 H new ATOM 506 N TRP A 31 -9.042 -8.444 -4.755 1.00 41.11 N ATOM 507 CA TRP A 31 -9.046 -8.550 -6.210 1.00 13.12 C ATOM 508 C TRP A 31 -7.625 -8.651 -6.753 1.00 11.24 C ATOM 509 O TRP A 31 -6.733 -7.917 -6.327 1.00 2.44 O ATOM 510 CB TRP A 31 -9.757 -7.344 -6.827 1.00 61.44 C ATOM 511 CG TRP A 31 -11.248 -7.490 -6.867 1.00 70.02 C ATOM 512 CD1 TRP A 31 -12.019 -8.254 -6.038 1.00 53.52 C ATOM 513 CD2 TRP A 31 -12.147 -6.857 -7.784 1.00 43.14 C ATOM 514 NE1 TRP A 31 -13.343 -8.133 -6.385 1.00 35.21 N ATOM 515 CE2 TRP A 31 -13.448 -7.281 -7.452 1.00 72.45 C ATOM 516 CE3 TRP A 31 -11.979 -5.971 -8.852 1.00 71.33 C ATOM 517 CZ2 TRP A 31 -14.572 -6.851 -8.152 1.00 14.52 C ATOM 518 CZ3 TRP A 31 -13.096 -5.545 -9.546 1.00 2.25 C ATOM 519 CH2 TRP A 31 -14.379 -5.984 -9.193 1.00 1.31 C ATOM 0 H TRP A 31 -9.139 -7.492 -4.401 1.00 41.11 H new ATOM 0 HA TRP A 31 -9.583 -9.458 -6.482 1.00 13.12 H new ATOM 0 HB2 TRP A 31 -9.502 -6.450 -6.258 1.00 61.44 H new ATOM 0 HB3 TRP A 31 -9.387 -7.192 -7.841 1.00 61.44 H new ATOM 0 HD1 TRP A 31 -11.643 -8.863 -5.229 1.00 53.52 H new ATOM 0 HE1 TRP A 31 -14.122 -8.602 -5.923 1.00 35.21 H new ATOM 0 HE3 TRP A 31 -10.994 -5.625 -9.130 1.00 71.33 H new ATOM 0 HZ2 TRP A 31 -15.562 -7.190 -7.883 1.00 14.52 H new ATOM 0 HZ3 TRP A 31 -12.978 -4.862 -10.374 1.00 2.25 H new ATOM 0 HH2 TRP A 31 -15.232 -5.631 -9.753 1.00 1.31 H new ATOM 530 N THR A 32 -7.420 -9.565 -7.696 1.00 42.20 N ATOM 531 CA THR A 32 -6.106 -9.762 -8.296 1.00 75.13 C ATOM 532 C THR A 32 -5.648 -8.512 -9.039 1.00 21.13 C ATOM 533 O THR A 32 -6.417 -7.567 -9.216 1.00 73.22 O ATOM 534 CB THR A 32 -6.108 -10.954 -9.273 1.00 12.55 C ATOM 535 OG1 THR A 32 -7.005 -10.696 -10.358 1.00 52.25 O ATOM 536 CG2 THR A 32 -6.519 -12.235 -8.562 1.00 44.41 C ATOM 0 H THR A 32 -8.147 -10.181 -8.061 1.00 42.20 H new ATOM 0 HA THR A 32 -5.414 -9.971 -7.480 1.00 75.13 H new ATOM 0 HB THR A 32 -5.097 -11.080 -9.660 1.00 12.55 H new ATOM 0 HG1 THR A 32 -6.999 -11.457 -10.975 1.00 52.25 H new ATOM 0 HG21 THR A 32 -6.513 -13.063 -9.271 1.00 44.41 H new ATOM 0 HG22 THR A 32 -5.817 -12.444 -7.755 1.00 44.41 H new ATOM 0 HG23 THR A 32 -7.521 -12.117 -8.150 1.00 44.41 H new ATOM 544 N ILE A 33 -4.391 -8.514 -9.471 1.00 14.24 N ATOM 545 CA ILE A 33 -3.832 -7.380 -10.196 1.00 1.13 C ATOM 546 C ILE A 33 -4.503 -7.211 -11.555 1.00 24.42 C ATOM 547 O ILE A 33 -4.587 -6.103 -12.084 1.00 11.14 O ATOM 548 CB ILE A 33 -2.314 -7.537 -10.401 1.00 4.41 C ATOM 549 CG1 ILE A 33 -1.606 -7.672 -9.051 1.00 42.12 C ATOM 550 CG2 ILE A 33 -1.759 -6.353 -11.180 1.00 14.25 C ATOM 551 CD1 ILE A 33 -1.321 -9.105 -8.659 1.00 52.11 C ATOM 0 H ILE A 33 -3.741 -9.288 -9.331 1.00 14.24 H new ATOM 0 HA ILE A 33 -4.019 -6.494 -9.589 1.00 1.13 H new ATOM 0 HB ILE A 33 -2.132 -8.444 -10.978 1.00 4.41 H new ATOM 0 HG12 ILE A 33 -0.667 -7.120 -9.085 1.00 42.12 H new ATOM 0 HG13 ILE A 33 -2.221 -7.208 -8.280 1.00 42.12 H new ATOM 0 HG21 ILE A 33 -0.685 -6.479 -11.317 1.00 14.25 H new ATOM 0 HG22 ILE A 33 -2.245 -6.298 -12.154 1.00 14.25 H new ATOM 0 HG23 ILE A 33 -1.949 -5.433 -10.628 1.00 14.25 H new ATOM 0 HD11 ILE A 33 -0.818 -9.125 -7.692 1.00 52.11 H new ATOM 0 HD12 ILE A 33 -2.258 -9.657 -8.592 1.00 52.11 H new ATOM 0 HD13 ILE A 33 -0.681 -9.567 -9.410 1.00 52.11 H new ATOM 563 N ASP A 34 -4.979 -8.318 -12.114 1.00 54.11 N ATOM 564 CA ASP A 34 -5.646 -8.293 -13.411 1.00 30.11 C ATOM 565 C ASP A 34 -7.106 -7.877 -13.263 1.00 73.15 C ATOM 566 O ASP A 34 -7.715 -7.371 -14.206 1.00 21.31 O ATOM 567 CB ASP A 34 -5.559 -9.666 -14.079 1.00 41.04 C ATOM 568 CG ASP A 34 -5.691 -9.585 -15.588 1.00 34.15 C ATOM 569 OD1 ASP A 34 -6.157 -8.539 -16.087 1.00 64.24 O ATOM 570 OD2 ASP A 34 -5.329 -10.567 -16.268 1.00 70.20 O ATOM 0 H ASP A 34 -4.916 -9.243 -11.690 1.00 54.11 H new ATOM 0 HA ASP A 34 -5.140 -7.559 -14.039 1.00 30.11 H new ATOM 0 HB2 ASP A 34 -4.606 -10.131 -13.825 1.00 41.04 H new ATOM 0 HB3 ASP A 34 -6.344 -10.310 -13.683 1.00 41.04 H new ATOM 575 N GLN A 35 -7.661 -8.095 -12.076 1.00 13.14 N ATOM 576 CA GLN A 35 -9.051 -7.744 -11.806 1.00 63.02 C ATOM 577 C GLN A 35 -9.274 -6.244 -11.965 1.00 3.33 C ATOM 578 O GLN A 35 -10.199 -5.814 -12.654 1.00 42.53 O ATOM 579 CB GLN A 35 -9.446 -8.184 -10.396 1.00 24.25 C ATOM 580 CG GLN A 35 -10.038 -9.583 -10.338 1.00 54.22 C ATOM 581 CD GLN A 35 -11.334 -9.700 -11.117 1.00 10.15 C ATOM 582 OE1 GLN A 35 -11.326 -9.912 -12.330 1.00 0.35 O ATOM 583 NE2 GLN A 35 -12.457 -9.563 -10.421 1.00 50.34 N ATOM 0 H GLN A 35 -7.170 -8.513 -11.285 1.00 13.14 H new ATOM 0 HA GLN A 35 -9.678 -8.265 -12.530 1.00 63.02 H new ATOM 0 HB2 GLN A 35 -8.567 -8.144 -9.752 1.00 24.25 H new ATOM 0 HB3 GLN A 35 -10.169 -7.475 -9.993 1.00 24.25 H new ATOM 0 HG2 GLN A 35 -9.315 -10.296 -10.734 1.00 54.22 H new ATOM 0 HG3 GLN A 35 -10.218 -9.855 -9.298 1.00 54.22 H new ATOM 0 HE21 GLN A 35 -12.417 -9.388 -9.417 1.00 50.34 H new ATOM 0 HE22 GLN A 35 -13.360 -9.633 -10.891 1.00 50.34 H new ATOM 592 N ILE A 36 -8.421 -5.453 -11.322 1.00 52.30 N ATOM 593 CA ILE A 36 -8.525 -4.001 -11.393 1.00 15.53 C ATOM 594 C ILE A 36 -8.053 -3.481 -12.746 1.00 55.24 C ATOM 595 O ILE A 36 -8.743 -2.695 -13.395 1.00 12.54 O ATOM 596 CB ILE A 36 -7.704 -3.322 -10.280 1.00 72.43 C ATOM 597 CG1 ILE A 36 -8.185 -3.789 -8.905 1.00 30.03 C ATOM 598 CG2 ILE A 36 -7.803 -1.809 -10.397 1.00 14.34 C ATOM 599 CD1 ILE A 36 -7.427 -4.986 -8.374 1.00 12.43 C ATOM 0 H ILE A 36 -7.651 -5.793 -10.746 1.00 52.30 H new ATOM 0 HA ILE A 36 -9.578 -3.754 -11.259 1.00 15.53 H new ATOM 0 HB ILE A 36 -6.658 -3.607 -10.394 1.00 72.43 H new ATOM 0 HG12 ILE A 36 -8.090 -2.966 -8.197 1.00 30.03 H new ATOM 0 HG13 ILE A 36 -9.245 -4.037 -8.965 1.00 30.03 H new ATOM 0 HG21 ILE A 36 -7.218 -1.344 -9.604 1.00 14.34 H new ATOM 0 HG22 ILE A 36 -7.417 -1.493 -11.366 1.00 14.34 H new ATOM 0 HG23 ILE A 36 -8.846 -1.504 -10.305 1.00 14.34 H new ATOM 0 HD11 ILE A 36 -7.821 -5.262 -7.396 1.00 12.43 H new ATOM 0 HD12 ILE A 36 -7.543 -5.824 -9.061 1.00 12.43 H new ATOM 0 HD13 ILE A 36 -6.370 -4.736 -8.282 1.00 12.43 H new ATOM 611 N GLU A 37 -6.874 -3.927 -13.167 1.00 72.33 N ATOM 612 CA GLU A 37 -6.311 -3.507 -14.445 1.00 62.50 C ATOM 613 C GLU A 37 -7.297 -3.757 -15.583 1.00 1.24 C ATOM 614 O GLU A 37 -7.276 -3.065 -16.601 1.00 14.23 O ATOM 615 CB GLU A 37 -5.001 -4.250 -14.719 1.00 12.32 C ATOM 616 CG GLU A 37 -3.776 -3.552 -14.153 1.00 10.51 C ATOM 617 CD GLU A 37 -2.478 -4.131 -14.681 1.00 52.03 C ATOM 618 OE1 GLU A 37 -2.073 -3.753 -15.800 1.00 43.15 O ATOM 619 OE2 GLU A 37 -1.868 -4.962 -13.977 1.00 34.04 O ATOM 0 H GLU A 37 -6.290 -4.579 -12.642 1.00 72.33 H new ATOM 0 HA GLU A 37 -6.110 -2.437 -14.390 1.00 62.50 H new ATOM 0 HB2 GLU A 37 -5.066 -5.252 -14.295 1.00 12.32 H new ATOM 0 HB3 GLU A 37 -4.877 -4.367 -15.796 1.00 12.32 H new ATOM 0 HG2 GLU A 37 -3.822 -2.491 -14.397 1.00 10.51 H new ATOM 0 HG3 GLU A 37 -3.788 -3.630 -13.066 1.00 10.51 H new ATOM 626 N LYS A 38 -8.160 -4.751 -15.402 1.00 62.04 N ATOM 627 CA LYS A 38 -9.155 -5.093 -16.411 1.00 70.45 C ATOM 628 C LYS A 38 -10.499 -4.446 -16.092 1.00 43.11 C ATOM 629 O LYS A 38 -11.301 -4.184 -16.989 1.00 23.43 O ATOM 630 CB LYS A 38 -9.318 -6.612 -16.502 1.00 63.43 C ATOM 631 CG LYS A 38 -10.346 -7.054 -17.529 1.00 40.33 C ATOM 632 CD LYS A 38 -9.879 -6.765 -18.946 1.00 65.20 C ATOM 633 CE LYS A 38 -8.873 -7.802 -19.423 1.00 51.02 C ATOM 634 NZ LYS A 38 -9.513 -9.124 -19.666 1.00 71.43 N ATOM 0 H LYS A 38 -8.190 -5.334 -14.566 1.00 62.04 H new ATOM 0 HA LYS A 38 -8.807 -4.712 -17.371 1.00 70.45 H new ATOM 0 HB2 LYS A 38 -8.355 -7.058 -16.750 1.00 63.43 H new ATOM 0 HB3 LYS A 38 -9.606 -6.997 -15.524 1.00 63.43 H new ATOM 0 HG2 LYS A 38 -10.536 -8.122 -17.418 1.00 40.33 H new ATOM 0 HG3 LYS A 38 -11.290 -6.541 -17.344 1.00 40.33 H new ATOM 0 HD2 LYS A 38 -10.737 -6.753 -19.618 1.00 65.20 H new ATOM 0 HD3 LYS A 38 -9.428 -5.773 -18.987 1.00 65.20 H new ATOM 0 HE2 LYS A 38 -8.400 -7.453 -20.341 1.00 51.02 H new ATOM 0 HE3 LYS A 38 -8.084 -7.912 -18.679 1.00 51.02 H new ATOM 0 HZ1 LYS A 38 -8.884 -9.712 -20.250 1.00 71.43 H new ATOM 0 HZ2 LYS A 38 -9.685 -9.599 -18.757 1.00 71.43 H new ATOM 0 HZ3 LYS A 38 -10.417 -8.986 -20.161 1.00 71.43 H new ATOM 648 N TRP A 39 -10.737 -4.189 -14.811 1.00 45.11 N ATOM 649 CA TRP A 39 -11.983 -3.570 -14.375 1.00 31.25 C ATOM 650 C TRP A 39 -12.065 -2.122 -14.843 1.00 0.52 C ATOM 651 O TRP A 39 -13.150 -1.610 -15.123 1.00 43.35 O ATOM 652 CB TRP A 39 -12.102 -3.634 -12.851 1.00 21.20 C ATOM 653 CG TRP A 39 -13.291 -2.895 -12.316 1.00 42.53 C ATOM 654 CD1 TRP A 39 -14.493 -3.430 -11.951 1.00 22.01 C ATOM 655 CD2 TRP A 39 -13.392 -1.485 -12.089 1.00 42.52 C ATOM 656 NE1 TRP A 39 -15.335 -2.438 -11.510 1.00 50.32 N ATOM 657 CE2 TRP A 39 -14.683 -1.235 -11.584 1.00 71.34 C ATOM 658 CE3 TRP A 39 -12.517 -0.409 -12.261 1.00 43.30 C ATOM 659 CZ2 TRP A 39 -15.118 0.045 -11.252 1.00 62.02 C ATOM 660 CZ3 TRP A 39 -12.950 0.861 -11.931 1.00 42.42 C ATOM 661 CH2 TRP A 39 -14.240 1.080 -11.431 1.00 33.33 C ATOM 0 H TRP A 39 -10.084 -4.400 -14.056 1.00 45.11 H new ATOM 0 HA TRP A 39 -12.810 -4.123 -14.821 1.00 31.25 H new ATOM 0 HB2 TRP A 39 -12.163 -4.678 -12.542 1.00 21.20 H new ATOM 0 HB3 TRP A 39 -11.197 -3.222 -12.405 1.00 21.20 H new ATOM 0 HD1 TRP A 39 -14.745 -4.479 -12.002 1.00 22.01 H new ATOM 0 HE1 TRP A 39 -16.291 -2.575 -11.181 1.00 50.32 H new ATOM 0 HE3 TRP A 39 -11.520 -0.567 -12.645 1.00 43.30 H new ATOM 0 HZ2 TRP A 39 -16.113 0.215 -10.867 1.00 62.02 H new ATOM 0 HZ3 TRP A 39 -12.282 1.700 -12.061 1.00 42.42 H new ATOM 0 HH2 TRP A 39 -14.548 2.085 -11.182 1.00 33.33 H new