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 Set 1.1: A 20 TYR OH : rot -61:sc= 0.524 USER MOD Set 1.2: A 24 MET CE :methyl 180:sc= -0.0176 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0857) 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=-0.0162) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= -0.125 (180deg=-0.58) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.161 K(o=-0.16,f=-0.92) USER MOD Single : A 29 GLN : amide:sc= -0.139 K(o=-0.14,f=1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 0.961 -0.782 -6.897 1.00 21.11 N ATOM 57 CA ALA A 5 2.097 -0.516 -7.771 1.00 21.43 C ATOM 58 C ALA A 5 1.913 -1.184 -9.129 1.00 71.31 C ATOM 59 O ALA A 5 2.482 -0.747 -10.130 1.00 32.42 O ATOM 60 CB ALA A 5 3.387 -0.990 -7.118 1.00 22.41 C ATOM 0 HA ALA A 5 2.157 0.561 -7.930 1.00 21.43 H new ATOM 0 HB1 ALA A 5 4.227 -0.785 -7.781 1.00 22.41 H new ATOM 0 HB2 ALA A 5 3.532 -0.463 -6.175 1.00 22.41 H new ATOM 0 HB3 ALA A 5 3.327 -2.062 -6.929 1.00 22.41 H new ATOM 66 N LYS A 6 1.115 -2.246 -9.158 1.00 21.44 N ATOM 67 CA LYS A 6 0.855 -2.975 -10.393 1.00 72.42 C ATOM 68 C LYS A 6 -0.270 -2.318 -11.186 1.00 50.23 C ATOM 69 O LYS A 6 -0.299 -2.386 -12.416 1.00 21.41 O ATOM 70 CB LYS A 6 0.493 -4.430 -10.085 1.00 33.02 C ATOM 71 CG LYS A 6 1.678 -5.271 -9.643 1.00 72.33 C ATOM 72 CD LYS A 6 1.880 -5.204 -8.139 1.00 35.52 C ATOM 73 CE LYS A 6 3.181 -5.872 -7.721 1.00 10.52 C ATOM 74 NZ LYS A 6 3.213 -7.311 -8.101 1.00 24.04 N ATOM 0 H LYS A 6 0.637 -2.621 -8.339 1.00 21.44 H new ATOM 0 HA LYS A 6 1.763 -2.953 -10.996 1.00 72.42 H new ATOM 0 HB2 LYS A 6 -0.267 -4.449 -9.304 1.00 33.02 H new ATOM 0 HB3 LYS A 6 0.049 -4.881 -10.973 1.00 33.02 H new ATOM 0 HG2 LYS A 6 1.522 -6.307 -9.944 1.00 72.33 H new ATOM 0 HG3 LYS A 6 2.580 -4.924 -10.148 1.00 72.33 H new ATOM 0 HD2 LYS A 6 1.885 -4.162 -7.818 1.00 35.52 H new ATOM 0 HD3 LYS A 6 1.043 -5.689 -7.636 1.00 35.52 H new ATOM 0 HE2 LYS A 6 4.020 -5.355 -8.186 1.00 10.52 H new ATOM 0 HE3 LYS A 6 3.307 -5.778 -6.642 1.00 10.52 H new ATOM 0 HZ1 LYS A 6 4.060 -7.758 -7.696 1.00 24.04 H new ATOM 0 HZ2 LYS A 6 2.363 -7.786 -7.735 1.00 24.04 H new ATOM 0 HZ3 LYS A 6 3.238 -7.396 -9.137 1.00 24.04 H new ATOM 88 N LEU A 7 -1.194 -1.680 -10.476 1.00 43.31 N ATOM 89 CA LEU A 7 -2.320 -1.008 -11.114 1.00 54.32 C ATOM 90 C LEU A 7 -1.909 0.363 -11.641 1.00 13.51 C ATOM 91 O LEU A 7 -2.233 0.729 -12.771 1.00 35.20 O ATOM 92 CB LEU A 7 -3.478 -0.861 -10.125 1.00 53.35 C ATOM 93 CG LEU A 7 -3.713 -2.044 -9.186 1.00 3.13 C ATOM 94 CD1 LEU A 7 -4.699 -1.668 -8.090 1.00 62.45 C ATOM 95 CD2 LEU A 7 -4.212 -3.252 -9.964 1.00 30.50 C ATOM 0 H LEU A 7 -1.185 -1.614 -9.458 1.00 43.31 H new ATOM 0 HA LEU A 7 -2.645 -1.618 -11.957 1.00 54.32 H new ATOM 0 HB2 LEU A 7 -3.302 0.028 -9.520 1.00 53.35 H new ATOM 0 HB3 LEU A 7 -4.393 -0.685 -10.691 1.00 53.35 H new ATOM 0 HG LEU A 7 -2.764 -2.306 -8.718 1.00 3.13 H new ATOM 0 HD11 LEU A 7 -4.854 -2.522 -7.431 1.00 62.45 H new ATOM 0 HD12 LEU A 7 -4.301 -0.833 -7.514 1.00 62.45 H new ATOM 0 HD13 LEU A 7 -5.649 -1.379 -8.539 1.00 62.45 H new ATOM 0 HD21 LEU A 7 -4.374 -4.084 -9.279 1.00 30.50 H new ATOM 0 HD22 LEU A 7 -5.150 -3.003 -10.460 1.00 30.50 H new ATOM 0 HD23 LEU A 7 -3.470 -3.535 -10.711 1.00 30.50 H new ATOM 107 N VAL A 8 -1.192 1.118 -10.815 1.00 44.20 N ATOM 108 CA VAL A 8 -0.733 2.448 -11.198 1.00 62.05 C ATOM 109 C VAL A 8 0.253 2.376 -12.359 1.00 61.31 C ATOM 110 O VAL A 8 0.418 3.339 -13.107 1.00 63.44 O ATOM 111 CB VAL A 8 -0.064 3.174 -10.016 1.00 32.22 C ATOM 112 CG1 VAL A 8 0.453 4.537 -10.449 1.00 61.02 C ATOM 113 CG2 VAL A 8 -1.038 3.308 -8.855 1.00 2.33 C ATOM 0 H VAL A 8 -0.916 0.831 -9.876 1.00 44.20 H new ATOM 0 HA VAL A 8 -1.615 3.009 -11.507 1.00 62.05 H new ATOM 0 HB VAL A 8 0.787 2.580 -9.681 1.00 32.22 H new ATOM 0 HG11 VAL A 8 0.922 5.035 -9.600 1.00 61.02 H new ATOM 0 HG12 VAL A 8 1.185 4.412 -11.247 1.00 61.02 H new ATOM 0 HG13 VAL A 8 -0.378 5.143 -10.811 1.00 61.02 H new ATOM 0 HG21 VAL A 8 -0.550 3.823 -8.028 1.00 2.33 H new ATOM 0 HG22 VAL A 8 -1.909 3.880 -9.175 1.00 2.33 H new ATOM 0 HG23 VAL A 8 -1.354 2.317 -8.529 1.00 2.33 H new ATOM 123 N ALA A 9 0.906 1.227 -12.503 1.00 51.01 N ATOM 124 CA ALA A 9 1.874 1.028 -13.574 1.00 70.34 C ATOM 125 C ALA A 9 1.243 1.281 -14.939 1.00 54.31 C ATOM 126 O ALA A 9 1.936 1.594 -15.907 1.00 70.44 O ATOM 127 CB ALA A 9 2.450 -0.379 -13.510 1.00 72.33 C ATOM 0 H ALA A 9 0.782 0.420 -11.891 1.00 51.01 H new ATOM 0 HA ALA A 9 2.682 1.747 -13.438 1.00 70.34 H new ATOM 0 HB1 ALA A 9 3.172 -0.514 -14.316 1.00 72.33 H new ATOM 0 HB2 ALA A 9 2.946 -0.526 -12.551 1.00 72.33 H new ATOM 0 HB3 ALA A 9 1.646 -1.107 -13.618 1.00 72.33 H new ATOM 133 N LYS A 10 -0.077 1.144 -15.010 1.00 11.32 N ATOM 134 CA LYS A 10 -0.803 1.359 -16.256 1.00 34.02 C ATOM 135 C LYS A 10 -1.744 2.554 -16.138 1.00 43.25 C ATOM 136 O LYS A 10 -1.912 3.320 -17.088 1.00 2.13 O ATOM 137 CB LYS A 10 -1.598 0.106 -16.629 1.00 74.21 C ATOM 138 CG LYS A 10 -0.742 -1.143 -16.755 1.00 14.44 C ATOM 139 CD LYS A 10 -0.111 -1.250 -18.132 1.00 42.55 C ATOM 140 CE LYS A 10 0.506 -2.621 -18.358 1.00 31.50 C ATOM 141 NZ LYS A 10 1.312 -2.668 -19.609 1.00 72.43 N ATOM 0 H LYS A 10 -0.666 0.885 -14.219 1.00 11.32 H new ATOM 0 HA LYS A 10 -0.075 1.568 -17.040 1.00 34.02 H new ATOM 0 HB2 LYS A 10 -2.366 -0.065 -15.875 1.00 74.21 H new ATOM 0 HB3 LYS A 10 -2.113 0.280 -17.574 1.00 74.21 H new ATOM 0 HG2 LYS A 10 0.040 -1.127 -15.996 1.00 14.44 H new ATOM 0 HG3 LYS A 10 -1.354 -2.025 -16.565 1.00 14.44 H new ATOM 0 HD2 LYS A 10 -0.866 -1.059 -18.895 1.00 42.55 H new ATOM 0 HD3 LYS A 10 0.655 -0.483 -18.243 1.00 42.55 H new ATOM 0 HE2 LYS A 10 1.139 -2.879 -17.509 1.00 31.50 H new ATOM 0 HE3 LYS A 10 -0.284 -3.371 -18.407 1.00 31.50 H new ATOM 0 HZ1 LYS A 10 1.715 -3.619 -19.727 1.00 72.43 H new ATOM 0 HZ2 LYS A 10 0.703 -2.447 -20.423 1.00 72.43 H new ATOM 0 HZ3 LYS A 10 2.081 -1.970 -19.553 1.00 72.43 H new ATOM 155 N PHE A 11 -2.354 2.709 -14.968 1.00 24.10 N ATOM 156 CA PHE A 11 -3.277 3.812 -14.727 1.00 23.43 C ATOM 157 C PHE A 11 -2.520 5.122 -14.534 1.00 3.40 C ATOM 158 O PHE A 11 -2.598 6.025 -15.366 1.00 12.53 O ATOM 159 CB PHE A 11 -4.140 3.522 -13.497 1.00 3.53 C ATOM 160 CG PHE A 11 -4.983 2.287 -13.633 1.00 50.11 C ATOM 161 CD1 PHE A 11 -5.648 2.013 -14.818 1.00 4.43 C ATOM 162 CD2 PHE A 11 -5.111 1.399 -12.577 1.00 42.40 C ATOM 163 CE1 PHE A 11 -6.425 0.878 -14.945 1.00 62.34 C ATOM 164 CE2 PHE A 11 -5.886 0.262 -12.699 1.00 74.21 C ATOM 165 CZ PHE A 11 -6.543 0.000 -13.885 1.00 54.23 C ATOM 0 H PHE A 11 -2.226 2.085 -14.172 1.00 24.10 H new ATOM 0 HA PHE A 11 -3.922 3.911 -15.600 1.00 23.43 H new ATOM 0 HB2 PHE A 11 -3.493 3.416 -12.626 1.00 3.53 H new ATOM 0 HB3 PHE A 11 -4.790 4.377 -13.310 1.00 3.53 H new ATOM 0 HD1 PHE A 11 -5.558 2.694 -15.651 1.00 4.43 H new ATOM 0 HD2 PHE A 11 -4.599 1.598 -11.647 1.00 42.40 H new ATOM 0 HE1 PHE A 11 -6.940 0.677 -15.873 1.00 62.34 H new ATOM 0 HE2 PHE A 11 -5.978 -0.421 -11.868 1.00 74.21 H new ATOM 0 HZ PHE A 11 -7.148 -0.889 -13.984 1.00 54.23 H new ATOM 175 N GLY A 12 -1.786 5.219 -13.429 1.00 72.51 N ATOM 176 CA GLY A 12 -1.026 6.422 -13.146 1.00 20.23 C ATOM 177 C GLY A 12 -1.552 7.168 -11.936 1.00 3.24 C ATOM 178 O GLY A 12 -2.569 6.787 -11.357 1.00 54.43 O ATOM 0 H GLY A 12 -1.705 4.485 -12.725 1.00 72.51 H new ATOM 0 HA2 GLY A 12 0.018 6.158 -12.980 1.00 20.23 H new ATOM 0 HA3 GLY A 12 -1.055 7.079 -14.015 1.00 20.23 H new ATOM 182 N TRP A 13 -0.856 8.232 -11.551 1.00 53.32 N ATOM 183 CA TRP A 13 -1.259 9.033 -10.400 1.00 65.12 C ATOM 184 C TRP A 13 -2.558 9.779 -10.683 1.00 61.33 C ATOM 185 O TRP A 13 -3.523 9.704 -9.922 1.00 61.45 O ATOM 186 CB TRP A 13 -0.155 10.027 -10.034 1.00 31.44 C ATOM 187 CG TRP A 13 1.224 9.519 -10.331 1.00 13.52 C ATOM 188 CD1 TRP A 13 2.134 10.073 -11.185 1.00 3.54 C ATOM 189 CD2 TRP A 13 1.847 8.356 -9.776 1.00 73.34 C ATOM 190 NE1 TRP A 13 3.286 9.324 -11.194 1.00 50.14 N ATOM 191 CE2 TRP A 13 3.135 8.265 -10.338 1.00 43.43 C ATOM 192 CE3 TRP A 13 1.443 7.382 -8.859 1.00 15.52 C ATOM 193 CZ2 TRP A 13 4.019 7.240 -10.012 1.00 50.13 C ATOM 194 CZ3 TRP A 13 2.321 6.365 -8.536 1.00 53.35 C ATOM 195 CH2 TRP A 13 3.597 6.301 -9.111 1.00 70.31 C ATOM 0 H TRP A 13 -0.011 8.560 -12.018 1.00 53.32 H new ATOM 0 HA TRP A 13 -1.425 8.359 -9.560 1.00 65.12 H new ATOM 0 HB2 TRP A 13 -0.317 10.957 -10.580 1.00 31.44 H new ATOM 0 HB3 TRP A 13 -0.226 10.264 -8.972 1.00 31.44 H new ATOM 0 HD1 TRP A 13 1.972 10.968 -11.768 1.00 3.54 H new ATOM 0 HE1 TRP A 13 4.119 9.524 -11.748 1.00 50.14 H new ATOM 0 HE3 TRP A 13 0.461 7.423 -8.410 1.00 15.52 H new ATOM 0 HZ2 TRP A 13 5.003 7.188 -10.455 1.00 50.13 H new ATOM 0 HZ3 TRP A 13 2.019 5.607 -7.829 1.00 53.35 H new ATOM 0 HH2 TRP A 13 4.261 5.494 -8.837 1.00 70.31 H new ATOM 206 N PRO A 14 -2.586 10.516 -11.803 1.00 53.42 N ATOM 207 CA PRO A 14 -3.763 11.290 -12.212 1.00 64.52 C ATOM 208 C PRO A 14 -4.918 10.397 -12.654 1.00 1.44 C ATOM 209 O PRO A 14 -6.032 10.872 -12.877 1.00 3.12 O ATOM 210 CB PRO A 14 -3.249 12.121 -13.390 1.00 64.23 C ATOM 211 CG PRO A 14 -2.105 11.338 -13.936 1.00 62.30 C ATOM 212 CD PRO A 14 -1.472 10.652 -12.757 1.00 33.13 C ATOM 0 HA PRO A 14 -4.163 11.888 -11.393 1.00 64.52 H new ATOM 0 HB2 PRO A 14 -4.025 12.264 -14.142 1.00 64.23 H new ATOM 0 HB3 PRO A 14 -2.932 13.112 -13.066 1.00 64.23 H new ATOM 0 HG2 PRO A 14 -2.446 10.611 -14.673 1.00 62.30 H new ATOM 0 HG3 PRO A 14 -1.390 11.990 -14.438 1.00 62.30 H new ATOM 0 HD2 PRO A 14 -1.057 9.682 -13.031 1.00 33.13 H new ATOM 0 HD3 PRO A 14 -0.655 11.241 -12.340 1.00 33.13 H new ATOM 220 N PHE A 15 -4.646 9.103 -12.777 1.00 63.42 N ATOM 221 CA PHE A 15 -5.663 8.144 -13.193 1.00 21.24 C ATOM 222 C PHE A 15 -6.190 7.357 -11.996 1.00 4.10 C ATOM 223 O PHE A 15 -7.382 7.063 -11.910 1.00 32.14 O ATOM 224 CB PHE A 15 -5.092 7.183 -14.238 1.00 10.13 C ATOM 225 CG PHE A 15 -6.104 6.729 -15.251 1.00 2.13 C ATOM 226 CD1 PHE A 15 -7.006 5.723 -14.946 1.00 21.35 C ATOM 227 CD2 PHE A 15 -6.152 7.309 -16.508 1.00 75.54 C ATOM 228 CE1 PHE A 15 -7.939 5.303 -15.875 1.00 65.23 C ATOM 229 CE2 PHE A 15 -7.083 6.893 -17.442 1.00 11.10 C ATOM 230 CZ PHE A 15 -7.976 5.888 -17.126 1.00 13.35 C ATOM 0 H PHE A 15 -3.730 8.694 -12.595 1.00 63.42 H new ATOM 0 HA PHE A 15 -6.491 8.699 -13.634 1.00 21.24 H new ATOM 0 HB2 PHE A 15 -4.266 7.670 -14.755 1.00 10.13 H new ATOM 0 HB3 PHE A 15 -4.680 6.310 -13.731 1.00 10.13 H new ATOM 0 HD1 PHE A 15 -6.980 5.261 -13.970 1.00 21.35 H new ATOM 0 HD2 PHE A 15 -5.455 8.094 -16.761 1.00 75.54 H new ATOM 0 HE1 PHE A 15 -8.638 4.519 -15.624 1.00 65.23 H new ATOM 0 HE2 PHE A 15 -7.112 7.354 -18.418 1.00 11.10 H new ATOM 0 HZ PHE A 15 -8.702 5.560 -17.855 1.00 13.35 H new ATOM 240 N ILE A 16 -5.292 7.019 -11.076 1.00 51.42 N ATOM 241 CA ILE A 16 -5.666 6.268 -9.885 1.00 21.52 C ATOM 242 C ILE A 16 -6.382 7.158 -8.875 1.00 74.21 C ATOM 243 O ILE A 16 -7.228 6.693 -8.111 1.00 14.02 O ATOM 244 CB ILE A 16 -4.435 5.633 -9.210 1.00 51.13 C ATOM 245 CG1 ILE A 16 -4.873 4.627 -8.143 1.00 42.55 C ATOM 246 CG2 ILE A 16 -3.552 6.711 -8.600 1.00 24.43 C ATOM 247 CD1 ILE A 16 -4.179 3.288 -8.255 1.00 2.02 C ATOM 0 H ILE A 16 -4.301 7.254 -11.133 1.00 51.42 H new ATOM 0 HA ILE A 16 -6.341 5.477 -10.211 1.00 21.52 H new ATOM 0 HB ILE A 16 -3.857 5.102 -9.966 1.00 51.13 H new ATOM 0 HG12 ILE A 16 -4.677 5.047 -7.157 1.00 42.55 H new ATOM 0 HG13 ILE A 16 -5.950 4.476 -8.217 1.00 42.55 H new ATOM 0 HG21 ILE A 16 -2.686 6.248 -8.127 1.00 24.43 H new ATOM 0 HG22 ILE A 16 -3.217 7.392 -9.382 1.00 24.43 H new ATOM 0 HG23 ILE A 16 -4.119 7.267 -7.854 1.00 24.43 H new ATOM 0 HD11 ILE A 16 -4.538 2.625 -7.468 1.00 2.02 H new ATOM 0 HD12 ILE A 16 -4.395 2.846 -9.228 1.00 2.02 H new ATOM 0 HD13 ILE A 16 -3.103 3.426 -8.150 1.00 2.02 H new ATOM 259 N LYS A 17 -6.039 8.441 -8.879 1.00 14.55 N ATOM 260 CA LYS A 17 -6.651 9.400 -7.966 1.00 33.24 C ATOM 261 C LYS A 17 -8.109 9.652 -8.338 1.00 62.20 C ATOM 262 O LYS A 17 -8.900 10.115 -7.516 1.00 24.34 O ATOM 263 CB LYS A 17 -5.874 10.718 -7.982 1.00 14.23 C ATOM 264 CG LYS A 17 -6.085 11.533 -9.246 1.00 61.12 C ATOM 265 CD LYS A 17 -5.280 12.822 -9.220 1.00 33.52 C ATOM 266 CE LYS A 17 -5.887 13.876 -10.133 1.00 2.23 C ATOM 267 NZ LYS A 17 -7.093 14.506 -9.528 1.00 31.11 N ATOM 0 H LYS A 17 -5.340 8.842 -9.505 1.00 14.55 H new ATOM 0 HA LYS A 17 -6.619 8.979 -6.961 1.00 33.24 H new ATOM 0 HB2 LYS A 17 -6.171 11.316 -7.120 1.00 14.23 H new ATOM 0 HB3 LYS A 17 -4.811 10.505 -7.870 1.00 14.23 H new ATOM 0 HG2 LYS A 17 -5.797 10.940 -10.114 1.00 61.12 H new ATOM 0 HG3 LYS A 17 -7.144 11.767 -9.357 1.00 61.12 H new ATOM 0 HD2 LYS A 17 -5.236 13.204 -8.200 1.00 33.52 H new ATOM 0 HD3 LYS A 17 -4.255 12.618 -9.529 1.00 33.52 H new ATOM 0 HE2 LYS A 17 -5.144 14.644 -10.345 1.00 2.23 H new ATOM 0 HE3 LYS A 17 -6.155 13.420 -11.086 1.00 2.23 H new ATOM 0 HZ1 LYS A 17 -7.397 15.308 -10.116 1.00 31.11 H new ATOM 0 HZ2 LYS A 17 -7.860 13.806 -9.474 1.00 31.11 H new ATOM 0 HZ3 LYS A 17 -6.865 14.844 -8.571 1.00 31.11 H new ATOM 281 N LYS A 18 -8.459 9.343 -9.582 1.00 43.11 N ATOM 282 CA LYS A 18 -9.822 9.533 -10.063 1.00 41.15 C ATOM 283 C LYS A 18 -10.764 8.501 -9.452 1.00 22.12 C ATOM 284 O LYS A 18 -11.971 8.724 -9.361 1.00 51.41 O ATOM 285 CB LYS A 18 -9.864 9.436 -11.590 1.00 63.22 C ATOM 286 CG LYS A 18 -10.676 10.538 -12.248 1.00 2.12 C ATOM 287 CD LYS A 18 -12.119 10.115 -12.463 1.00 72.30 C ATOM 288 CE LYS A 18 -12.827 11.030 -13.450 1.00 73.11 C ATOM 289 NZ LYS A 18 -13.090 12.375 -12.869 1.00 14.34 N ATOM 0 H LYS A 18 -7.817 8.960 -10.276 1.00 43.11 H new ATOM 0 HA LYS A 18 -10.153 10.526 -9.758 1.00 41.15 H new ATOM 0 HB2 LYS A 18 -8.845 9.468 -11.976 1.00 63.22 H new ATOM 0 HB3 LYS A 18 -10.282 8.470 -11.873 1.00 63.22 H new ATOM 0 HG2 LYS A 18 -10.647 11.433 -11.627 1.00 2.12 H new ATOM 0 HG3 LYS A 18 -10.226 10.800 -13.206 1.00 2.12 H new ATOM 0 HD2 LYS A 18 -12.148 9.089 -12.831 1.00 72.30 H new ATOM 0 HD3 LYS A 18 -12.648 10.127 -11.510 1.00 72.30 H new ATOM 0 HE2 LYS A 18 -12.219 11.135 -14.348 1.00 73.11 H new ATOM 0 HE3 LYS A 18 -13.770 10.575 -13.755 1.00 73.11 H new ATOM 0 HZ1 LYS A 18 -13.574 12.969 -13.573 1.00 14.34 H new ATOM 0 HZ2 LYS A 18 -13.692 12.278 -12.026 1.00 14.34 H new ATOM 0 HZ3 LYS A 18 -12.189 12.820 -12.601 1.00 14.34 H new ATOM 303 N PHE A 19 -10.204 7.371 -9.032 1.00 50.02 N ATOM 304 CA PHE A 19 -10.994 6.305 -8.428 1.00 73.44 C ATOM 305 C PHE A 19 -10.204 5.596 -7.332 1.00 13.43 C ATOM 306 O PHE A 19 -10.267 4.374 -7.197 1.00 13.23 O ATOM 307 CB PHE A 19 -11.427 5.295 -9.494 1.00 44.30 C ATOM 308 CG PHE A 19 -12.545 5.788 -10.367 1.00 61.35 C ATOM 309 CD1 PHE A 19 -13.864 5.664 -9.962 1.00 71.34 C ATOM 310 CD2 PHE A 19 -12.277 6.374 -11.594 1.00 1.11 C ATOM 311 CE1 PHE A 19 -14.896 6.116 -10.764 1.00 4.14 C ATOM 312 CE2 PHE A 19 -13.304 6.829 -12.399 1.00 71.31 C ATOM 313 CZ PHE A 19 -14.615 6.698 -11.984 1.00 50.40 C ATOM 0 H PHE A 19 -9.206 7.170 -9.099 1.00 50.02 H new ATOM 0 HA PHE A 19 -11.881 6.754 -7.980 1.00 73.44 H new ATOM 0 HB2 PHE A 19 -10.569 5.049 -10.120 1.00 44.30 H new ATOM 0 HB3 PHE A 19 -11.739 4.373 -9.004 1.00 44.30 H new ATOM 0 HD1 PHE A 19 -14.089 5.209 -9.009 1.00 71.34 H new ATOM 0 HD2 PHE A 19 -11.254 6.476 -11.925 1.00 1.11 H new ATOM 0 HE1 PHE A 19 -15.920 6.014 -10.436 1.00 4.14 H new ATOM 0 HE2 PHE A 19 -13.082 7.287 -13.352 1.00 71.31 H new ATOM 0 HZ PHE A 19 -15.419 7.050 -12.613 1.00 50.40 H new ATOM 323 N TYR A 20 -9.461 6.373 -6.552 1.00 24.34 N ATOM 324 CA TYR A 20 -8.655 5.821 -5.468 1.00 75.25 C ATOM 325 C TYR A 20 -9.543 5.255 -4.364 1.00 23.21 C ATOM 326 O TYR A 20 -9.137 4.360 -3.622 1.00 61.10 O ATOM 327 CB TYR A 20 -7.730 6.895 -4.894 1.00 60.14 C ATOM 328 CG TYR A 20 -6.668 6.347 -3.968 1.00 11.01 C ATOM 329 CD1 TYR A 20 -5.790 5.358 -4.394 1.00 44.31 C ATOM 330 CD2 TYR A 20 -6.544 6.817 -2.666 1.00 43.15 C ATOM 331 CE1 TYR A 20 -4.818 4.854 -3.551 1.00 12.10 C ATOM 332 CE2 TYR A 20 -5.574 6.320 -1.817 1.00 74.10 C ATOM 333 CZ TYR A 20 -4.714 5.338 -2.264 1.00 13.43 C ATOM 334 OH TYR A 20 -3.748 4.840 -1.420 1.00 74.51 O ATOM 0 H TYR A 20 -9.400 7.386 -6.649 1.00 24.34 H new ATOM 0 HA TYR A 20 -8.050 5.011 -5.875 1.00 75.25 H new ATOM 0 HB2 TYR A 20 -7.246 7.423 -5.716 1.00 60.14 H new ATOM 0 HB3 TYR A 20 -8.329 7.627 -4.353 1.00 60.14 H new ATOM 0 HD1 TYR A 20 -5.869 4.977 -5.401 1.00 44.31 H new ATOM 0 HD2 TYR A 20 -7.217 7.584 -2.312 1.00 43.15 H new ATOM 0 HE1 TYR A 20 -4.144 4.085 -3.898 1.00 12.10 H new ATOM 0 HE2 TYR A 20 -5.489 6.698 -0.809 1.00 74.10 H new ATOM 0 HH TYR A 20 -3.889 3.879 -1.293 1.00 74.51 H new ATOM 344 N LYS A 21 -10.758 5.783 -4.261 1.00 65.11 N ATOM 345 CA LYS A 21 -11.706 5.331 -3.250 1.00 4.34 C ATOM 346 C LYS A 21 -12.258 3.953 -3.599 1.00 15.21 C ATOM 347 O LYS A 21 -12.682 3.204 -2.719 1.00 54.23 O ATOM 348 CB LYS A 21 -12.854 6.334 -3.114 1.00 20.34 C ATOM 349 CG LYS A 21 -13.488 6.348 -1.734 1.00 14.34 C ATOM 350 CD LYS A 21 -12.704 7.221 -0.768 1.00 42.15 C ATOM 351 CE LYS A 21 -13.416 7.353 0.569 1.00 31.30 C ATOM 352 NZ LYS A 21 -14.794 7.894 0.412 1.00 14.14 N ATOM 0 H LYS A 21 -11.109 6.525 -4.866 1.00 65.11 H new ATOM 0 HA LYS A 21 -11.179 5.261 -2.299 1.00 4.34 H new ATOM 0 HB2 LYS A 21 -12.482 7.332 -3.344 1.00 20.34 H new ATOM 0 HB3 LYS A 21 -13.619 6.100 -3.854 1.00 20.34 H new ATOM 0 HG2 LYS A 21 -14.512 6.714 -1.807 1.00 14.34 H new ATOM 0 HG3 LYS A 21 -13.540 5.331 -1.346 1.00 14.34 H new ATOM 0 HD2 LYS A 21 -11.713 6.794 -0.613 1.00 42.15 H new ATOM 0 HD3 LYS A 21 -12.561 8.210 -1.204 1.00 42.15 H new ATOM 0 HE2 LYS A 21 -13.462 6.378 1.054 1.00 31.30 H new ATOM 0 HE3 LYS A 21 -12.841 8.008 1.224 1.00 31.30 H new ATOM 0 HZ1 LYS A 21 -15.126 8.269 1.324 1.00 14.14 H new ATOM 0 HZ2 LYS A 21 -14.789 8.657 -0.295 1.00 14.14 H new ATOM 0 HZ3 LYS A 21 -15.431 7.135 0.097 1.00 14.14 H new ATOM 366 N GLN A 22 -12.249 3.626 -4.887 1.00 31.10 N ATOM 367 CA GLN A 22 -12.749 2.337 -5.351 1.00 13.22 C ATOM 368 C GLN A 22 -11.613 1.328 -5.483 1.00 34.02 C ATOM 369 O GLN A 22 -11.712 0.201 -4.996 1.00 2.32 O ATOM 370 CB GLN A 22 -13.464 2.497 -6.694 1.00 1.02 C ATOM 371 CG GLN A 22 -14.106 1.215 -7.198 1.00 33.34 C ATOM 372 CD GLN A 22 -15.544 1.064 -6.741 1.00 21.30 C ATOM 373 OE1 GLN A 22 -16.436 1.768 -7.216 1.00 25.30 O ATOM 374 NE2 GLN A 22 -15.777 0.142 -5.814 1.00 73.22 N ATOM 0 H GLN A 22 -11.901 4.235 -5.628 1.00 31.10 H new ATOM 0 HA GLN A 22 -13.458 1.963 -4.612 1.00 13.22 H new ATOM 0 HB2 GLN A 22 -14.232 3.265 -6.598 1.00 1.02 H new ATOM 0 HB3 GLN A 22 -12.749 2.852 -7.437 1.00 1.02 H new ATOM 0 HG2 GLN A 22 -14.071 1.200 -8.287 1.00 33.34 H new ATOM 0 HG3 GLN A 22 -13.526 0.361 -6.849 1.00 33.34 H new ATOM 0 HE21 GLN A 22 -15.008 -0.419 -5.448 1.00 73.22 H new ATOM 0 HE22 GLN A 22 -16.725 -0.005 -5.468 1.00 73.22 H new ATOM 383 N ILE A 23 -10.537 1.739 -6.144 1.00 41.40 N ATOM 384 CA ILE A 23 -9.383 0.871 -6.339 1.00 5.10 C ATOM 385 C ILE A 23 -8.832 0.381 -5.004 1.00 61.32 C ATOM 386 O ILE A 23 -8.788 -0.821 -4.744 1.00 25.23 O ATOM 387 CB ILE A 23 -8.261 1.591 -7.111 1.00 22.30 C ATOM 388 CG1 ILE A 23 -8.763 2.035 -8.486 1.00 45.33 C ATOM 389 CG2 ILE A 23 -7.048 0.683 -7.252 1.00 31.15 C ATOM 390 CD1 ILE A 23 -8.186 3.357 -8.942 1.00 3.44 C ATOM 0 H ILE A 23 -10.440 2.668 -6.554 1.00 41.40 H new ATOM 0 HA ILE A 23 -9.726 0.017 -6.924 1.00 5.10 H new ATOM 0 HB ILE A 23 -7.964 2.477 -6.550 1.00 22.30 H new ATOM 0 HG12 ILE A 23 -8.516 1.268 -9.219 1.00 45.33 H new ATOM 0 HG13 ILE A 23 -9.850 2.112 -8.460 1.00 45.33 H new ATOM 0 HG21 ILE A 23 -6.264 1.206 -7.800 1.00 31.15 H new ATOM 0 HG22 ILE A 23 -6.680 0.411 -6.263 1.00 31.15 H new ATOM 0 HG23 ILE A 23 -7.330 -0.219 -7.795 1.00 31.15 H new ATOM 0 HD11 ILE A 23 -8.586 3.609 -9.924 1.00 3.44 H new ATOM 0 HD12 ILE A 23 -8.455 4.137 -8.230 1.00 3.44 H new ATOM 0 HD13 ILE A 23 -7.100 3.279 -9.001 1.00 3.44 H new ATOM 402 N MET A 24 -8.415 1.320 -4.161 1.00 70.23 N ATOM 403 CA MET A 24 -7.870 0.983 -2.851 1.00 50.03 C ATOM 404 C MET A 24 -8.856 0.134 -2.054 1.00 44.24 C ATOM 405 O MET A 24 -8.459 -0.630 -1.175 1.00 75.20 O ATOM 406 CB MET A 24 -7.530 2.256 -2.074 1.00 15.12 C ATOM 407 CG MET A 24 -6.782 1.995 -0.777 1.00 20.21 C ATOM 408 SD MET A 24 -5.015 1.745 -1.033 1.00 62.32 S ATOM 409 CE MET A 24 -4.383 2.090 0.607 1.00 44.54 C ATOM 0 H MET A 24 -8.444 2.320 -4.361 1.00 70.23 H new ATOM 0 HA MET A 24 -6.959 0.404 -3.002 1.00 50.03 H new ATOM 0 HB2 MET A 24 -6.927 2.908 -2.707 1.00 15.12 H new ATOM 0 HB3 MET A 24 -8.452 2.793 -1.850 1.00 15.12 H new ATOM 0 HG2 MET A 24 -6.932 2.836 -0.100 1.00 20.21 H new ATOM 0 HG3 MET A 24 -7.203 1.115 -0.290 1.00 20.21 H new ATOM 0 HE1 MET A 24 -3.299 1.977 0.610 1.00 44.54 H new ATOM 0 HE2 MET A 24 -4.642 3.110 0.890 1.00 44.54 H new ATOM 0 HE3 MET A 24 -4.823 1.393 1.320 1.00 44.54 H new ATOM 419 N GLN A 25 -10.139 0.275 -2.368 1.00 74.21 N ATOM 420 CA GLN A 25 -11.180 -0.479 -1.680 1.00 35.04 C ATOM 421 C GLN A 25 -11.150 -1.948 -2.089 1.00 0.12 C ATOM 422 O GLN A 25 -11.373 -2.837 -1.267 1.00 13.22 O ATOM 423 CB GLN A 25 -12.556 0.118 -1.981 1.00 51.21 C ATOM 424 CG GLN A 25 -13.101 0.988 -0.860 1.00 21.25 C ATOM 425 CD GLN A 25 -13.313 0.215 0.427 1.00 14.23 C ATOM 426 OE1 GLN A 25 -13.474 -1.006 0.413 1.00 51.53 O ATOM 427 NE2 GLN A 25 -13.315 0.924 1.550 1.00 32.13 N ATOM 0 H GLN A 25 -10.483 0.904 -3.094 1.00 74.21 H new ATOM 0 HA GLN A 25 -10.990 -0.415 -0.609 1.00 35.04 H new ATOM 0 HB2 GLN A 25 -12.493 0.712 -2.893 1.00 51.21 H new ATOM 0 HB3 GLN A 25 -13.259 -0.692 -2.176 1.00 51.21 H new ATOM 0 HG2 GLN A 25 -12.411 1.811 -0.676 1.00 21.25 H new ATOM 0 HG3 GLN A 25 -14.047 1.429 -1.175 1.00 21.25 H new ATOM 0 HE21 GLN A 25 -13.178 1.934 1.516 1.00 32.13 H new ATOM 0 HE22 GLN A 25 -13.454 0.458 2.447 1.00 32.13 H new ATOM 436 N PHE A 26 -10.873 -2.196 -3.365 1.00 5.15 N ATOM 437 CA PHE A 26 -10.814 -3.557 -3.884 1.00 32.45 C ATOM 438 C PHE A 26 -9.761 -4.377 -3.144 1.00 3.23 C ATOM 439 O PHE A 26 -9.914 -5.585 -2.962 1.00 1.00 O ATOM 440 CB PHE A 26 -10.505 -3.542 -5.382 1.00 2.11 C ATOM 441 CG PHE A 26 -11.647 -3.051 -6.225 1.00 2.53 C ATOM 442 CD1 PHE A 26 -12.937 -3.504 -5.999 1.00 43.43 C ATOM 443 CD2 PHE A 26 -11.430 -2.136 -7.243 1.00 14.22 C ATOM 444 CE1 PHE A 26 -13.990 -3.053 -6.773 1.00 21.12 C ATOM 445 CE2 PHE A 26 -12.480 -1.682 -8.019 1.00 44.51 C ATOM 446 CZ PHE A 26 -13.761 -2.142 -7.785 1.00 3.43 C ATOM 0 H PHE A 26 -10.686 -1.472 -4.059 1.00 5.15 H new ATOM 0 HA PHE A 26 -11.787 -4.021 -3.726 1.00 32.45 H new ATOM 0 HB2 PHE A 26 -9.635 -2.910 -5.559 1.00 2.11 H new ATOM 0 HB3 PHE A 26 -10.236 -4.550 -5.700 1.00 2.11 H new ATOM 0 HD1 PHE A 26 -13.122 -4.217 -5.209 1.00 43.43 H new ATOM 0 HD2 PHE A 26 -10.430 -1.774 -7.432 1.00 14.22 H new ATOM 0 HE1 PHE A 26 -14.991 -3.413 -6.586 1.00 21.12 H new ATOM 0 HE2 PHE A 26 -12.299 -0.968 -8.808 1.00 44.51 H new ATOM 0 HZ PHE A 26 -14.582 -1.790 -8.392 1.00 3.43 H new ATOM 456 N ILE A 27 -8.692 -3.711 -2.720 1.00 41.33 N ATOM 457 CA ILE A 27 -7.613 -4.376 -2.000 1.00 74.32 C ATOM 458 C ILE A 27 -8.154 -5.184 -0.825 1.00 4.11 C ATOM 459 O ILE A 27 -8.132 -6.414 -0.841 1.00 4.21 O ATOM 460 CB ILE A 27 -6.576 -3.364 -1.479 1.00 63.44 C ATOM 461 CG1 ILE A 27 -6.017 -2.533 -2.636 1.00 12.31 C ATOM 462 CG2 ILE A 27 -5.453 -4.086 -0.748 1.00 54.41 C ATOM 463 CD1 ILE A 27 -4.997 -1.503 -2.202 1.00 73.13 C ATOM 0 H ILE A 27 -8.550 -2.711 -2.863 1.00 41.33 H new ATOM 0 HA ILE A 27 -7.128 -5.048 -2.708 1.00 74.32 H new ATOM 0 HB ILE A 27 -7.067 -2.691 -0.777 1.00 63.44 H new ATOM 0 HG12 ILE A 27 -5.559 -3.202 -3.365 1.00 12.31 H new ATOM 0 HG13 ILE A 27 -6.840 -2.027 -3.141 1.00 12.31 H new ATOM 0 HG21 ILE A 27 -4.728 -3.358 -0.385 1.00 54.41 H new ATOM 0 HG22 ILE A 27 -5.865 -4.639 0.096 1.00 54.41 H new ATOM 0 HG23 ILE A 27 -4.961 -4.779 -1.431 1.00 54.41 H new ATOM 0 HD11 ILE A 27 -4.644 -0.951 -3.073 1.00 73.13 H new ATOM 0 HD12 ILE A 27 -5.456 -0.811 -1.496 1.00 73.13 H new ATOM 0 HD13 ILE A 27 -4.155 -2.004 -1.724 1.00 73.13 H new ATOM 475 N GLY A 28 -8.641 -4.482 0.194 1.00 25.44 N ATOM 476 CA GLY A 28 -9.182 -5.151 1.363 1.00 4.45 C ATOM 477 C GLY A 28 -10.246 -6.170 1.008 1.00 3.11 C ATOM 478 O GLY A 28 -10.323 -7.234 1.621 1.00 62.43 O ATOM 0 H GLY A 28 -8.671 -3.463 0.231 1.00 25.44 H new ATOM 0 HA2 GLY A 28 -8.374 -5.647 1.900 1.00 4.45 H new ATOM 0 HA3 GLY A 28 -9.606 -4.408 2.039 1.00 4.45 H new ATOM 482 N GLN A 29 -11.069 -5.843 0.017 1.00 3.10 N ATOM 483 CA GLN A 29 -12.135 -6.738 -0.417 1.00 11.14 C ATOM 484 C GLN A 29 -11.583 -8.119 -0.755 1.00 41.43 C ATOM 485 O GLN A 29 -12.282 -9.124 -0.636 1.00 62.04 O ATOM 486 CB GLN A 29 -12.858 -6.153 -1.631 1.00 15.12 C ATOM 487 CG GLN A 29 -13.860 -7.108 -2.261 1.00 4.32 C ATOM 488 CD GLN A 29 -15.004 -6.386 -2.944 1.00 50.14 C ATOM 489 OE1 GLN A 29 -15.057 -6.305 -4.172 1.00 11.41 O ATOM 490 NE2 GLN A 29 -15.928 -5.857 -2.151 1.00 55.35 N ATOM 0 H GLN A 29 -11.018 -4.965 -0.500 1.00 3.10 H new ATOM 0 HA GLN A 29 -12.844 -6.842 0.404 1.00 11.14 H new ATOM 0 HB2 GLN A 29 -13.376 -5.242 -1.331 1.00 15.12 H new ATOM 0 HB3 GLN A 29 -12.120 -5.868 -2.380 1.00 15.12 H new ATOM 0 HG2 GLN A 29 -13.348 -7.739 -2.988 1.00 4.32 H new ATOM 0 HG3 GLN A 29 -14.260 -7.769 -1.492 1.00 4.32 H new ATOM 0 HE21 GLN A 29 -15.844 -5.948 -1.139 1.00 55.35 H new ATOM 0 HE22 GLN A 29 -16.722 -5.359 -2.554 1.00 55.35 H new ATOM 499 N GLY A 30 -10.323 -8.159 -1.179 1.00 30.43 N ATOM 500 CA GLY A 30 -9.699 -9.422 -1.529 1.00 4.23 C ATOM 501 C GLY A 30 -9.598 -9.623 -3.028 1.00 2.32 C ATOM 502 O GLY A 30 -9.486 -10.753 -3.503 1.00 3.21 O ATOM 0 H GLY A 30 -9.724 -7.340 -1.286 1.00 30.43 H new ATOM 0 HA2 GLY A 30 -8.701 -9.464 -1.092 1.00 4.23 H new ATOM 0 HA3 GLY A 30 -10.273 -10.240 -1.094 1.00 4.23 H new ATOM 506 N TRP A 31 -9.639 -8.525 -3.774 1.00 73.00 N ATOM 507 CA TRP A 31 -9.553 -8.586 -5.229 1.00 35.32 C ATOM 508 C TRP A 31 -8.102 -8.689 -5.685 1.00 32.44 C ATOM 509 O TRP A 31 -7.227 -7.993 -5.168 1.00 72.51 O ATOM 510 CB TRP A 31 -10.210 -7.353 -5.851 1.00 72.23 C ATOM 511 CG TRP A 31 -11.685 -7.512 -6.069 1.00 44.33 C ATOM 512 CD1 TRP A 31 -12.531 -8.335 -5.383 1.00 23.21 C ATOM 513 CD2 TRP A 31 -12.485 -6.830 -7.041 1.00 34.11 C ATOM 514 NE1 TRP A 31 -13.809 -8.207 -5.869 1.00 53.44 N ATOM 515 CE2 TRP A 31 -13.808 -7.289 -6.886 1.00 52.22 C ATOM 516 CE3 TRP A 31 -12.214 -5.876 -8.025 1.00 13.31 C ATOM 517 CZ2 TRP A 31 -14.854 -6.825 -7.680 1.00 70.41 C ATOM 518 CZ3 TRP A 31 -13.253 -5.417 -8.812 1.00 72.12 C ATOM 519 CH2 TRP A 31 -14.560 -5.891 -8.636 1.00 21.22 C ATOM 0 H TRP A 31 -9.731 -7.582 -3.396 1.00 73.00 H new ATOM 0 HA TRP A 31 -10.083 -9.478 -5.562 1.00 35.32 H new ATOM 0 HB2 TRP A 31 -10.036 -6.493 -5.205 1.00 72.23 H new ATOM 0 HB3 TRP A 31 -9.730 -7.137 -6.806 1.00 72.23 H new ATOM 0 HD1 TRP A 31 -12.238 -8.991 -4.576 1.00 23.21 H new ATOM 0 HE1 TRP A 31 -14.626 -8.713 -5.528 1.00 53.44 H new ATOM 0 HE3 TRP A 31 -11.210 -5.504 -8.168 1.00 13.31 H new ATOM 0 HZ2 TRP A 31 -15.862 -7.190 -7.546 1.00 70.41 H new ATOM 0 HZ3 TRP A 31 -13.054 -4.680 -9.576 1.00 72.12 H new ATOM 0 HH2 TRP A 31 -15.350 -5.512 -9.267 1.00 21.22 H new ATOM 530 N THR A 32 -7.852 -9.562 -6.656 1.00 22.01 N ATOM 531 CA THR A 32 -6.506 -9.756 -7.180 1.00 70.44 C ATOM 532 C THR A 32 -6.025 -8.521 -7.932 1.00 50.50 C ATOM 533 O THR A 32 -6.778 -7.565 -8.120 1.00 13.31 O ATOM 534 CB THR A 32 -6.440 -10.974 -8.122 1.00 15.21 C ATOM 535 OG1 THR A 32 -7.158 -10.698 -9.330 1.00 43.22 O ATOM 536 CG2 THR A 32 -7.023 -12.209 -7.451 1.00 50.42 C ATOM 0 H THR A 32 -8.564 -10.146 -7.095 1.00 22.01 H new ATOM 0 HA THR A 32 -5.856 -9.932 -6.323 1.00 70.44 H new ATOM 0 HB THR A 32 -5.393 -11.167 -8.358 1.00 15.21 H new ATOM 0 HG1 THR A 32 -7.110 -11.476 -9.924 1.00 43.22 H new ATOM 0 HG21 THR A 32 -6.966 -13.056 -8.135 1.00 50.42 H new ATOM 0 HG22 THR A 32 -6.457 -12.433 -6.547 1.00 50.42 H new ATOM 0 HG23 THR A 32 -8.065 -12.024 -7.190 1.00 50.42 H new ATOM 544 N ILE A 33 -4.767 -8.546 -8.360 1.00 75.43 N ATOM 545 CA ILE A 33 -4.187 -7.428 -9.093 1.00 75.03 C ATOM 546 C ILE A 33 -4.808 -7.299 -10.480 1.00 51.22 C ATOM 547 O ILE A 33 -4.893 -6.202 -11.034 1.00 65.50 O ATOM 548 CB ILE A 33 -2.662 -7.580 -9.238 1.00 62.41 C ATOM 549 CG1 ILE A 33 -2.010 -7.736 -7.863 1.00 31.44 C ATOM 550 CG2 ILE A 33 -2.078 -6.384 -9.975 1.00 25.25 C ATOM 551 CD1 ILE A 33 -1.754 -9.176 -7.475 1.00 12.01 C ATOM 0 H ILE A 33 -4.130 -9.329 -8.211 1.00 75.43 H new ATOM 0 HA ILE A 33 -4.401 -6.528 -8.516 1.00 75.03 H new ATOM 0 HB ILE A 33 -2.455 -8.477 -9.821 1.00 62.41 H new ATOM 0 HG12 ILE A 33 -1.065 -7.192 -7.854 1.00 31.44 H new ATOM 0 HG13 ILE A 33 -2.651 -7.274 -7.112 1.00 31.44 H new ATOM 0 HG21 ILE A 33 -0.999 -6.506 -10.070 1.00 25.25 H new ATOM 0 HG22 ILE A 33 -2.524 -6.315 -10.967 1.00 25.25 H new ATOM 0 HG23 ILE A 33 -2.292 -5.473 -9.417 1.00 25.25 H new ATOM 0 HD11 ILE A 33 -1.290 -9.210 -6.489 1.00 12.01 H new ATOM 0 HD12 ILE A 33 -2.698 -9.720 -7.451 1.00 12.01 H new ATOM 0 HD13 ILE A 33 -1.088 -9.637 -8.205 1.00 12.01 H new ATOM 563 N ASP A 34 -5.243 -8.425 -11.035 1.00 45.20 N ATOM 564 CA ASP A 34 -5.859 -8.438 -12.357 1.00 2.13 C ATOM 565 C ASP A 34 -7.318 -8.000 -12.280 1.00 50.42 C ATOM 566 O ASP A 34 -7.875 -7.494 -13.254 1.00 12.32 O ATOM 567 CB ASP A 34 -5.764 -9.834 -12.973 1.00 75.41 C ATOM 568 CG ASP A 34 -4.402 -10.109 -13.578 1.00 61.33 C ATOM 569 OD1 ASP A 34 -4.119 -9.575 -14.671 1.00 41.41 O ATOM 570 OD2 ASP A 34 -3.618 -10.858 -12.959 1.00 33.41 O ATOM 0 H ASP A 34 -5.180 -9.341 -10.590 1.00 45.20 H new ATOM 0 HA ASP A 34 -5.320 -7.733 -12.990 1.00 2.13 H new ATOM 0 HB2 ASP A 34 -5.976 -10.581 -12.208 1.00 75.41 H new ATOM 0 HB3 ASP A 34 -6.528 -9.941 -13.743 1.00 75.41 H new ATOM 575 N GLN A 35 -7.930 -8.199 -11.117 1.00 52.43 N ATOM 576 CA GLN A 35 -9.325 -7.825 -10.915 1.00 71.32 C ATOM 577 C GLN A 35 -9.540 -6.344 -11.208 1.00 73.22 C ATOM 578 O GLN A 35 -10.491 -5.969 -11.895 1.00 32.31 O ATOM 579 CB GLN A 35 -9.757 -8.142 -9.482 1.00 54.05 C ATOM 580 CG GLN A 35 -10.142 -9.597 -9.271 1.00 31.33 C ATOM 581 CD GLN A 35 -11.527 -9.918 -9.798 1.00 42.30 C ATOM 582 OE1 GLN A 35 -12.534 -9.537 -9.202 1.00 14.45 O ATOM 583 NE2 GLN A 35 -11.584 -10.622 -10.923 1.00 11.45 N ATOM 0 H GLN A 35 -7.482 -8.617 -10.301 1.00 52.43 H new ATOM 0 HA GLN A 35 -9.935 -8.405 -11.608 1.00 71.32 H new ATOM 0 HB2 GLN A 35 -8.944 -7.887 -8.802 1.00 54.05 H new ATOM 0 HB3 GLN A 35 -10.604 -7.509 -9.218 1.00 54.05 H new ATOM 0 HG2 GLN A 35 -9.412 -10.237 -9.766 1.00 31.33 H new ATOM 0 HG3 GLN A 35 -10.100 -9.829 -8.207 1.00 31.33 H new ATOM 0 HE21 GLN A 35 -10.723 -10.917 -11.384 1.00 11.45 H new ATOM 0 HE22 GLN A 35 -12.488 -10.867 -11.326 1.00 11.45 H new ATOM 592 N ILE A 36 -8.652 -5.507 -10.683 1.00 62.23 N ATOM 593 CA ILE A 36 -8.745 -4.067 -10.890 1.00 23.34 C ATOM 594 C ILE A 36 -8.341 -3.688 -12.310 1.00 72.34 C ATOM 595 O ILE A 36 -9.091 -3.021 -13.021 1.00 53.44 O ATOM 596 CB ILE A 36 -7.858 -3.297 -9.893 1.00 64.54 C ATOM 597 CG1 ILE A 36 -8.270 -3.620 -8.456 1.00 4.55 C ATOM 598 CG2 ILE A 36 -7.945 -1.801 -10.153 1.00 15.12 C ATOM 599 CD1 ILE A 36 -7.497 -4.770 -7.849 1.00 11.11 C ATOM 0 H ILE A 36 -7.860 -5.801 -10.111 1.00 62.23 H new ATOM 0 HA ILE A 36 -9.787 -3.791 -10.726 1.00 23.34 H new ATOM 0 HB ILE A 36 -6.823 -3.610 -10.032 1.00 64.54 H new ATOM 0 HG12 ILE A 36 -8.130 -2.733 -7.838 1.00 4.55 H new ATOM 0 HG13 ILE A 36 -9.334 -3.857 -8.436 1.00 4.55 H new ATOM 0 HG21 ILE A 36 -7.313 -1.271 -9.441 1.00 15.12 H new ATOM 0 HG22 ILE A 36 -7.607 -1.588 -11.167 1.00 15.12 H new ATOM 0 HG23 ILE A 36 -8.977 -1.471 -10.038 1.00 15.12 H new ATOM 0 HD11 ILE A 36 -7.842 -4.943 -6.830 1.00 11.11 H new ATOM 0 HD12 ILE A 36 -7.657 -5.670 -8.443 1.00 11.11 H new ATOM 0 HD13 ILE A 36 -6.434 -4.528 -7.836 1.00 11.11 H new ATOM 611 N GLU A 37 -7.152 -4.121 -12.717 1.00 61.15 N ATOM 612 CA GLU A 37 -6.650 -3.828 -14.055 1.00 4.54 C ATOM 613 C GLU A 37 -7.672 -4.217 -15.118 1.00 35.52 C ATOM 614 O GLU A 37 -7.737 -3.610 -16.187 1.00 10.45 O ATOM 615 CB GLU A 37 -5.333 -4.567 -14.303 1.00 0.45 C ATOM 616 CG GLU A 37 -4.111 -3.822 -13.790 1.00 74.14 C ATOM 617 CD GLU A 37 -3.734 -2.645 -14.669 1.00 75.33 C ATOM 618 OE1 GLU A 37 -4.594 -2.188 -15.451 1.00 34.32 O ATOM 619 OE2 GLU A 37 -2.579 -2.181 -14.575 1.00 23.41 O ATOM 0 H GLU A 37 -6.519 -4.675 -12.140 1.00 61.15 H new ATOM 0 HA GLU A 37 -6.474 -2.754 -14.121 1.00 4.54 H new ATOM 0 HB2 GLU A 37 -5.379 -5.545 -13.824 1.00 0.45 H new ATOM 0 HB3 GLU A 37 -5.220 -4.741 -15.373 1.00 0.45 H new ATOM 0 HG2 GLU A 37 -4.305 -3.467 -12.778 1.00 74.14 H new ATOM 0 HG3 GLU A 37 -3.268 -4.511 -13.731 1.00 74.14 H new ATOM 626 N LYS A 38 -8.470 -5.236 -14.817 1.00 34.40 N ATOM 627 CA LYS A 38 -9.491 -5.709 -15.745 1.00 34.05 C ATOM 628 C LYS A 38 -10.821 -5.003 -15.496 1.00 63.42 C ATOM 629 O LYS A 38 -11.598 -4.780 -16.424 1.00 72.41 O ATOM 630 CB LYS A 38 -9.672 -7.223 -15.608 1.00 40.44 C ATOM 631 CG LYS A 38 -8.518 -8.027 -16.182 1.00 12.21 C ATOM 632 CD LYS A 38 -8.848 -9.509 -16.244 1.00 1.21 C ATOM 633 CE LYS A 38 -7.631 -10.335 -16.630 1.00 44.00 C ATOM 634 NZ LYS A 38 -8.015 -11.633 -17.250 1.00 73.12 N ATOM 0 H LYS A 38 -8.429 -5.750 -13.937 1.00 34.40 H new ATOM 0 HA LYS A 38 -9.161 -5.479 -16.758 1.00 34.05 H new ATOM 0 HB2 LYS A 38 -9.789 -7.473 -14.553 1.00 40.44 H new ATOM 0 HB3 LYS A 38 -10.594 -7.517 -16.109 1.00 40.44 H new ATOM 0 HG2 LYS A 38 -8.282 -7.664 -17.182 1.00 12.21 H new ATOM 0 HG3 LYS A 38 -7.629 -7.877 -15.570 1.00 12.21 H new ATOM 0 HD2 LYS A 38 -9.222 -9.840 -15.275 1.00 1.21 H new ATOM 0 HD3 LYS A 38 -9.646 -9.675 -16.967 1.00 1.21 H new ATOM 0 HE2 LYS A 38 -7.014 -9.768 -17.327 1.00 44.00 H new ATOM 0 HE3 LYS A 38 -7.023 -10.521 -15.745 1.00 44.00 H new ATOM 0 HZ1 LYS A 38 -7.157 -12.166 -17.499 1.00 73.12 H new ATOM 0 HZ2 LYS A 38 -8.583 -12.185 -16.576 1.00 73.12 H new ATOM 0 HZ3 LYS A 38 -8.574 -11.456 -18.109 1.00 73.12 H new ATOM 648 N TRP A 39 -11.074 -4.654 -14.240 1.00 42.23 N ATOM 649 CA TRP A 39 -12.309 -3.972 -13.871 1.00 52.22 C ATOM 650 C TRP A 39 -12.382 -2.591 -14.514 1.00 24.12 C ATOM 651 O TRP A 39 -13.449 -2.150 -14.943 1.00 23.22 O ATOM 652 CB TRP A 39 -12.412 -3.846 -12.350 1.00 64.13 C ATOM 653 CG TRP A 39 -13.589 -3.036 -11.899 1.00 42.52 C ATOM 654 CD1 TRP A 39 -14.829 -3.504 -11.572 1.00 12.25 C ATOM 655 CD2 TRP A 39 -13.636 -1.615 -11.728 1.00 51.23 C ATOM 656 NE1 TRP A 39 -15.645 -2.460 -11.207 1.00 43.32 N ATOM 657 CE2 TRP A 39 -14.936 -1.291 -11.294 1.00 53.50 C ATOM 658 CE3 TRP A 39 -12.706 -0.585 -11.898 1.00 33.44 C ATOM 659 CZ2 TRP A 39 -15.327 0.019 -11.029 1.00 53.32 C ATOM 660 CZ3 TRP A 39 -13.096 0.714 -11.635 1.00 30.04 C ATOM 661 CH2 TRP A 39 -14.397 1.007 -11.204 1.00 4.34 C ATOM 0 H TRP A 39 -10.441 -4.832 -13.460 1.00 42.23 H new ATOM 0 HA TRP A 39 -13.146 -4.567 -14.237 1.00 52.22 H new ATOM 0 HB2 TRP A 39 -12.478 -4.843 -11.914 1.00 64.13 H new ATOM 0 HB3 TRP A 39 -11.499 -3.390 -11.968 1.00 64.13 H new ATOM 0 HD1 TRP A 39 -15.125 -4.542 -11.597 1.00 12.25 H new ATOM 0 HE1 TRP A 39 -16.620 -2.542 -10.918 1.00 43.32 H new ATOM 0 HE3 TRP A 39 -11.701 -0.801 -12.229 1.00 33.44 H new ATOM 0 HZ2 TRP A 39 -16.329 0.247 -10.697 1.00 53.32 H new ATOM 0 HZ3 TRP A 39 -12.386 1.518 -11.764 1.00 30.04 H new ATOM 0 HH2 TRP A 39 -14.671 2.033 -11.006 1.00 4.34 H new