USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -135:sc= 0.694 (180deg=-0.166) USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= -0.202 (180deg=-1.2) 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= -0.0217 X(o=-0.022,f=0.052) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.549 K(o=-0.55,f=-3.6!) USER MOD Single : A 29 GLN : amide:sc= -0.0124 X(o=-0.012,f=0.42) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 0.993 -0.269 -6.998 1.00 32.24 N ATOM 57 CA ALA A 5 2.015 0.002 -8.001 1.00 31.31 C ATOM 58 C ALA A 5 1.745 -0.777 -9.284 1.00 31.22 C ATOM 59 O ALA A 5 2.073 -0.322 -10.380 1.00 24.33 O ATOM 60 CB ALA A 5 3.394 -0.339 -7.455 1.00 13.51 C ATOM 0 HA ALA A 5 1.983 1.065 -8.239 1.00 31.31 H new ATOM 0 HB1 ALA A 5 4.148 -0.132 -8.215 1.00 13.51 H new ATOM 0 HB2 ALA A 5 3.595 0.265 -6.570 1.00 13.51 H new ATOM 0 HB3 ALA A 5 3.429 -1.395 -7.188 1.00 13.51 H new ATOM 66 N LYS A 6 1.145 -1.954 -9.141 1.00 21.23 N ATOM 67 CA LYS A 6 0.830 -2.797 -10.288 1.00 30.42 C ATOM 68 C LYS A 6 -0.281 -2.178 -11.129 1.00 74.12 C ATOM 69 O LYS A 6 -0.268 -2.269 -12.358 1.00 2.44 O ATOM 70 CB LYS A 6 0.413 -4.194 -9.821 1.00 10.10 C ATOM 71 CG LYS A 6 1.552 -4.999 -9.219 1.00 75.33 C ATOM 72 CD LYS A 6 1.750 -4.671 -7.749 1.00 63.40 C ATOM 73 CE LYS A 6 2.732 -5.630 -7.092 1.00 35.11 C ATOM 74 NZ LYS A 6 3.143 -5.162 -5.739 1.00 74.23 N ATOM 0 H LYS A 6 0.867 -2.346 -8.241 1.00 21.23 H new ATOM 0 HA LYS A 6 1.725 -2.879 -10.904 1.00 30.42 H new ATOM 0 HB2 LYS A 6 -0.383 -4.099 -9.083 1.00 10.10 H new ATOM 0 HB3 LYS A 6 -0.001 -4.742 -10.667 1.00 10.10 H new ATOM 0 HG2 LYS A 6 1.345 -6.063 -9.331 1.00 75.33 H new ATOM 0 HG3 LYS A 6 2.472 -4.794 -9.766 1.00 75.33 H new ATOM 0 HD2 LYS A 6 2.115 -3.649 -7.649 1.00 63.40 H new ATOM 0 HD3 LYS A 6 0.792 -4.719 -7.232 1.00 63.40 H new ATOM 0 HE2 LYS A 6 2.277 -6.617 -7.012 1.00 35.11 H new ATOM 0 HE3 LYS A 6 3.614 -5.736 -7.723 1.00 35.11 H new ATOM 0 HZ1 LYS A 6 3.812 -5.842 -5.325 1.00 74.23 H new ATOM 0 HZ2 LYS A 6 3.600 -4.231 -5.818 1.00 74.23 H new ATOM 0 HZ3 LYS A 6 2.304 -5.086 -5.129 1.00 74.23 H new ATOM 88 N LEU A 7 -1.242 -1.548 -10.461 1.00 65.24 N ATOM 89 CA LEU A 7 -2.360 -0.912 -11.148 1.00 53.12 C ATOM 90 C LEU A 7 -1.963 0.461 -11.680 1.00 41.32 C ATOM 91 O LEU A 7 -2.226 0.791 -12.837 1.00 22.41 O ATOM 92 CB LEU A 7 -3.556 -0.779 -10.203 1.00 4.11 C ATOM 93 CG LEU A 7 -3.789 -1.949 -9.247 1.00 61.41 C ATOM 94 CD1 LEU A 7 -4.843 -1.591 -8.211 1.00 53.15 C ATOM 95 CD2 LEU A 7 -4.199 -3.195 -10.019 1.00 41.02 C ATOM 0 H LEU A 7 -1.269 -1.464 -9.445 1.00 65.24 H new ATOM 0 HA LEU A 7 -2.640 -1.541 -11.993 1.00 53.12 H new ATOM 0 HB2 LEU A 7 -3.427 0.127 -9.611 1.00 4.11 H new ATOM 0 HB3 LEU A 7 -4.455 -0.642 -10.804 1.00 4.11 H new ATOM 0 HG LEU A 7 -2.855 -2.159 -8.726 1.00 61.41 H new ATOM 0 HD11 LEU A 7 -4.995 -2.436 -7.540 1.00 53.15 H new ATOM 0 HD12 LEU A 7 -4.510 -0.727 -7.637 1.00 53.15 H new ATOM 0 HD13 LEU A 7 -5.781 -1.353 -8.713 1.00 53.15 H new ATOM 0 HD21 LEU A 7 -4.361 -4.018 -9.323 1.00 41.02 H new ATOM 0 HD22 LEU A 7 -5.120 -2.997 -10.567 1.00 41.02 H new ATOM 0 HD23 LEU A 7 -3.410 -3.464 -10.721 1.00 41.02 H new ATOM 107 N VAL A 8 -1.326 1.259 -10.828 1.00 62.44 N ATOM 108 CA VAL A 8 -0.889 2.595 -11.213 1.00 44.14 C ATOM 109 C VAL A 8 0.153 2.534 -12.325 1.00 73.22 C ATOM 110 O VAL A 8 0.291 3.469 -13.112 1.00 52.44 O ATOM 111 CB VAL A 8 -0.298 3.360 -10.014 1.00 33.23 C ATOM 112 CG1 VAL A 8 0.198 4.731 -10.446 1.00 65.23 C ATOM 113 CG2 VAL A 8 -1.329 3.484 -8.902 1.00 31.41 C ATOM 0 H VAL A 8 -1.101 1.003 -9.867 1.00 62.44 H new ATOM 0 HA VAL A 8 -1.771 3.124 -11.574 1.00 44.14 H new ATOM 0 HB VAL A 8 0.553 2.797 -9.630 1.00 33.23 H new ATOM 0 HG11 VAL A 8 0.612 5.256 -9.585 1.00 65.23 H new ATOM 0 HG12 VAL A 8 0.970 4.616 -11.206 1.00 65.23 H new ATOM 0 HG13 VAL A 8 -0.632 5.306 -10.857 1.00 65.23 H new ATOM 0 HG21 VAL A 8 -0.895 4.027 -8.062 1.00 31.41 H new ATOM 0 HG22 VAL A 8 -2.200 4.024 -9.272 1.00 31.41 H new ATOM 0 HG23 VAL A 8 -1.631 2.490 -8.574 1.00 31.41 H new ATOM 123 N ALA A 9 0.883 1.425 -12.384 1.00 2.14 N ATOM 124 CA ALA A 9 1.911 1.240 -13.401 1.00 12.03 C ATOM 125 C ALA A 9 1.327 1.378 -14.803 1.00 12.24 C ATOM 126 O ALA A 9 2.041 1.689 -15.756 1.00 52.02 O ATOM 127 CB ALA A 9 2.578 -0.118 -13.236 1.00 52.52 C ATOM 0 H ALA A 9 0.782 0.641 -11.739 1.00 2.14 H new ATOM 0 HA ALA A 9 2.662 2.020 -13.270 1.00 12.03 H new ATOM 0 HB1 ALA A 9 3.343 -0.243 -14.002 1.00 52.52 H new ATOM 0 HB2 ALA A 9 3.038 -0.180 -12.250 1.00 52.52 H new ATOM 0 HB3 ALA A 9 1.831 -0.905 -13.338 1.00 52.52 H new ATOM 133 N LYS A 10 0.024 1.145 -14.921 1.00 62.34 N ATOM 134 CA LYS A 10 -0.657 1.243 -16.207 1.00 12.43 C ATOM 135 C LYS A 10 -1.654 2.398 -16.207 1.00 34.43 C ATOM 136 O LYS A 10 -1.906 3.014 -17.242 1.00 45.23 O ATOM 137 CB LYS A 10 -1.379 -0.068 -16.527 1.00 5.31 C ATOM 138 CG LYS A 10 -0.488 -1.294 -16.421 1.00 0.44 C ATOM 139 CD LYS A 10 -0.882 -2.358 -17.431 1.00 22.23 C ATOM 140 CE LYS A 10 -1.972 -3.268 -16.885 1.00 63.11 C ATOM 141 NZ LYS A 10 -1.406 -4.414 -16.121 1.00 33.32 N ATOM 0 H LYS A 10 -0.582 0.887 -14.142 1.00 62.34 H new ATOM 0 HA LYS A 10 0.094 1.433 -16.974 1.00 12.43 H new ATOM 0 HB2 LYS A 10 -2.224 -0.183 -15.848 1.00 5.31 H new ATOM 0 HB3 LYS A 10 -1.787 -0.012 -17.536 1.00 5.31 H new ATOM 0 HG2 LYS A 10 0.551 -1.005 -16.582 1.00 0.44 H new ATOM 0 HG3 LYS A 10 -0.552 -1.706 -15.414 1.00 0.44 H new ATOM 0 HD2 LYS A 10 -1.230 -1.881 -18.347 1.00 22.23 H new ATOM 0 HD3 LYS A 10 -0.008 -2.953 -17.694 1.00 22.23 H new ATOM 0 HE2 LYS A 10 -2.635 -2.693 -16.239 1.00 63.11 H new ATOM 0 HE3 LYS A 10 -2.578 -3.645 -17.709 1.00 63.11 H new ATOM 0 HZ1 LYS A 10 -1.892 -5.290 -16.399 1.00 33.32 H new ATOM 0 HZ2 LYS A 10 -0.390 -4.501 -16.327 1.00 33.32 H new ATOM 0 HZ3 LYS A 10 -1.540 -4.252 -15.102 1.00 33.32 H new ATOM 155 N PHE A 11 -2.219 2.686 -15.039 1.00 30.23 N ATOM 156 CA PHE A 11 -3.189 3.767 -14.904 1.00 65.32 C ATOM 157 C PHE A 11 -2.485 5.109 -14.724 1.00 72.23 C ATOM 158 O PHE A 11 -2.606 6.003 -15.561 1.00 34.31 O ATOM 159 CB PHE A 11 -4.118 3.502 -13.718 1.00 2.12 C ATOM 160 CG PHE A 11 -4.941 2.254 -13.868 1.00 3.55 C ATOM 161 CD1 PHE A 11 -5.568 1.962 -15.068 1.00 43.31 C ATOM 162 CD2 PHE A 11 -5.087 1.374 -12.808 1.00 63.30 C ATOM 163 CE1 PHE A 11 -6.326 0.815 -15.208 1.00 51.41 C ATOM 164 CE2 PHE A 11 -5.844 0.225 -12.942 1.00 65.13 C ATOM 165 CZ PHE A 11 -6.463 -0.055 -14.144 1.00 72.04 C ATOM 0 H PHE A 11 -2.022 2.186 -14.172 1.00 30.23 H new ATOM 0 HA PHE A 11 -3.781 3.807 -15.818 1.00 65.32 H new ATOM 0 HB2 PHE A 11 -3.521 3.427 -12.809 1.00 2.12 H new ATOM 0 HB3 PHE A 11 -4.785 4.355 -13.592 1.00 2.12 H new ATOM 0 HD1 PHE A 11 -5.463 2.638 -15.904 1.00 43.31 H new ATOM 0 HD2 PHE A 11 -4.604 1.588 -11.866 1.00 63.30 H new ATOM 0 HE1 PHE A 11 -6.811 0.599 -16.149 1.00 51.41 H new ATOM 0 HE2 PHE A 11 -5.951 -0.453 -12.108 1.00 65.13 H new ATOM 0 HZ PHE A 11 -7.053 -0.953 -14.252 1.00 72.04 H new ATOM 175 N GLY A 12 -1.749 5.242 -13.625 1.00 14.23 N ATOM 176 CA GLY A 12 -1.038 6.478 -13.354 1.00 20.45 C ATOM 177 C GLY A 12 -1.578 7.202 -12.136 1.00 43.24 C ATOM 178 O GLY A 12 -2.588 6.797 -11.562 1.00 72.11 O ATOM 0 H GLY A 12 -1.632 4.516 -12.918 1.00 14.23 H new ATOM 0 HA2 GLY A 12 0.019 6.260 -13.204 1.00 20.45 H new ATOM 0 HA3 GLY A 12 -1.109 7.132 -14.223 1.00 20.45 H new ATOM 182 N TRP A 13 -0.902 8.275 -11.741 1.00 53.23 N ATOM 183 CA TRP A 13 -1.320 9.057 -10.583 1.00 25.12 C ATOM 184 C TRP A 13 -2.636 9.776 -10.857 1.00 5.42 C ATOM 185 O TRP A 13 -3.596 9.676 -10.093 1.00 50.21 O ATOM 186 CB TRP A 13 -0.237 10.071 -10.210 1.00 14.52 C ATOM 187 CG TRP A 13 1.152 9.593 -10.504 1.00 62.00 C ATOM 188 CD1 TRP A 13 2.058 10.173 -11.346 1.00 12.23 C ATOM 189 CD2 TRP A 13 1.793 8.434 -9.959 1.00 51.40 C ATOM 190 NE1 TRP A 13 3.223 9.445 -11.357 1.00 10.03 N ATOM 191 CE2 TRP A 13 3.086 8.374 -10.514 1.00 4.12 C ATOM 192 CE3 TRP A 13 1.401 7.443 -9.055 1.00 40.51 C ATOM 193 CZ2 TRP A 13 3.987 7.361 -10.194 1.00 14.32 C ATOM 194 CZ3 TRP A 13 2.296 6.439 -8.739 1.00 34.22 C ATOM 195 CH2 TRP A 13 3.576 6.404 -9.306 1.00 43.12 C ATOM 0 H TRP A 13 -0.063 8.623 -12.205 1.00 53.23 H new ATOM 0 HA TRP A 13 -1.470 8.373 -9.748 1.00 25.12 H new ATOM 0 HB2 TRP A 13 -0.416 10.999 -10.753 1.00 14.52 H new ATOM 0 HB3 TRP A 13 -0.317 10.302 -9.148 1.00 14.52 H new ATOM 0 HD1 TRP A 13 1.884 11.072 -11.919 1.00 12.23 H new ATOM 0 HE1 TRP A 13 4.055 9.666 -11.904 1.00 10.03 H new ATOM 0 HE3 TRP A 13 0.416 7.462 -8.611 1.00 40.51 H new ATOM 0 HZ2 TRP A 13 4.974 7.332 -10.631 1.00 14.32 H new ATOM 0 HZ3 TRP A 13 2.003 5.667 -8.042 1.00 34.22 H new ATOM 0 HH2 TRP A 13 4.252 5.606 -9.037 1.00 43.12 H new ATOM 206 N PRO A 14 -2.684 10.520 -11.972 1.00 62.12 N ATOM 207 CA PRO A 14 -3.878 11.270 -12.373 1.00 1.15 C ATOM 208 C PRO A 14 -5.015 10.356 -12.815 1.00 53.12 C ATOM 209 O PRO A 14 -6.140 10.808 -13.032 1.00 1.13 O ATOM 210 CB PRO A 14 -3.386 12.119 -13.547 1.00 50.14 C ATOM 211 CG PRO A 14 -2.228 11.364 -14.102 1.00 23.12 C ATOM 212 CD PRO A 14 -1.576 10.685 -12.929 1.00 34.12 C ATOM 0 HA PRO A 14 -4.288 11.855 -11.549 1.00 1.15 H new ATOM 0 HB2 PRO A 14 -4.168 12.251 -14.295 1.00 50.14 H new ATOM 0 HB3 PRO A 14 -3.088 13.115 -13.218 1.00 50.14 H new ATOM 0 HG2 PRO A 14 -2.556 10.634 -14.842 1.00 23.12 H new ATOM 0 HG3 PRO A 14 -1.529 12.034 -14.603 1.00 23.12 H new ATOM 0 HD2 PRO A 14 -1.142 9.726 -13.210 1.00 34.12 H new ATOM 0 HD3 PRO A 14 -0.771 11.289 -12.511 1.00 34.12 H new ATOM 220 N PHE A 15 -4.716 9.068 -12.947 1.00 40.14 N ATOM 221 CA PHE A 15 -5.714 8.090 -13.365 1.00 0.21 C ATOM 222 C PHE A 15 -6.219 7.285 -12.171 1.00 55.41 C ATOM 223 O PHE A 15 -7.405 6.965 -12.082 1.00 52.43 O ATOM 224 CB PHE A 15 -5.126 7.148 -14.418 1.00 34.04 C ATOM 225 CG PHE A 15 -6.147 6.619 -15.385 1.00 5.20 C ATOM 226 CD1 PHE A 15 -6.905 5.503 -15.071 1.00 15.40 C ATOM 227 CD2 PHE A 15 -6.346 7.238 -16.609 1.00 31.23 C ATOM 228 CE1 PHE A 15 -7.845 5.014 -15.959 1.00 13.43 C ATOM 229 CE2 PHE A 15 -7.285 6.754 -17.500 1.00 63.32 C ATOM 230 CZ PHE A 15 -8.034 5.640 -17.175 1.00 73.04 C ATOM 0 H PHE A 15 -3.791 8.677 -12.771 1.00 40.14 H new ATOM 0 HA PHE A 15 -6.556 8.629 -13.800 1.00 0.21 H new ATOM 0 HB2 PHE A 15 -4.350 7.675 -14.973 1.00 34.04 H new ATOM 0 HB3 PHE A 15 -4.644 6.309 -13.915 1.00 34.04 H new ATOM 0 HD1 PHE A 15 -6.760 5.009 -14.122 1.00 15.40 H new ATOM 0 HD2 PHE A 15 -5.761 8.108 -16.869 1.00 31.23 H new ATOM 0 HE1 PHE A 15 -8.431 4.144 -15.702 1.00 13.43 H new ATOM 0 HE2 PHE A 15 -7.433 7.246 -18.450 1.00 63.32 H new ATOM 0 HZ PHE A 15 -8.767 5.259 -17.871 1.00 73.04 H new ATOM 240 N ILE A 16 -5.312 6.961 -11.257 1.00 3.54 N ATOM 241 CA ILE A 16 -5.665 6.195 -10.068 1.00 60.23 C ATOM 242 C ILE A 16 -6.396 7.064 -9.051 1.00 22.05 C ATOM 243 O ILE A 16 -7.229 6.577 -8.286 1.00 53.21 O ATOM 244 CB ILE A 16 -4.419 5.582 -9.402 1.00 43.15 C ATOM 245 CG1 ILE A 16 -4.831 4.567 -8.334 1.00 52.51 C ATOM 246 CG2 ILE A 16 -3.551 6.675 -8.796 1.00 60.21 C ATOM 247 CD1 ILE A 16 -4.710 3.130 -8.788 1.00 31.53 C ATOM 0 H ILE A 16 -4.326 7.217 -11.317 1.00 3.54 H new ATOM 0 HA ILE A 16 -6.324 5.391 -10.395 1.00 60.23 H new ATOM 0 HB ILE A 16 -3.837 5.063 -10.163 1.00 43.15 H new ATOM 0 HG12 ILE A 16 -4.213 4.713 -7.448 1.00 52.51 H new ATOM 0 HG13 ILE A 16 -5.862 4.761 -8.039 1.00 52.51 H new ATOM 0 HG21 ILE A 16 -2.674 6.226 -8.329 1.00 60.21 H new ATOM 0 HG22 ILE A 16 -3.233 7.363 -9.579 1.00 60.21 H new ATOM 0 HG23 ILE A 16 -4.123 7.220 -8.045 1.00 60.21 H new ATOM 0 HD11 ILE A 16 -5.019 2.466 -7.980 1.00 31.53 H new ATOM 0 HD12 ILE A 16 -5.349 2.967 -9.656 1.00 31.53 H new ATOM 0 HD13 ILE A 16 -3.675 2.919 -9.056 1.00 31.53 H new ATOM 259 N LYS A 17 -6.079 8.354 -9.047 1.00 53.41 N ATOM 260 CA LYS A 17 -6.707 9.294 -8.126 1.00 12.20 C ATOM 261 C LYS A 17 -8.150 9.574 -8.534 1.00 33.45 C ATOM 262 O LYS A 17 -8.957 10.035 -7.725 1.00 64.43 O ATOM 263 CB LYS A 17 -5.916 10.603 -8.082 1.00 42.45 C ATOM 264 CG LYS A 17 -6.088 11.460 -9.325 1.00 33.11 C ATOM 265 CD LYS A 17 -5.228 12.711 -9.263 1.00 71.05 C ATOM 266 CE LYS A 17 -5.657 13.627 -8.128 1.00 0.14 C ATOM 267 NZ LYS A 17 -4.889 13.360 -6.880 1.00 14.13 N ATOM 0 H LYS A 17 -5.390 8.773 -9.672 1.00 53.41 H new ATOM 0 HA LYS A 17 -6.709 8.844 -7.133 1.00 12.20 H new ATOM 0 HB2 LYS A 17 -6.228 11.177 -7.209 1.00 42.45 H new ATOM 0 HB3 LYS A 17 -4.858 10.374 -7.952 1.00 42.45 H new ATOM 0 HG2 LYS A 17 -5.823 10.879 -10.208 1.00 33.11 H new ATOM 0 HG3 LYS A 17 -7.135 11.742 -9.431 1.00 33.11 H new ATOM 0 HD2 LYS A 17 -4.184 12.429 -9.130 1.00 71.05 H new ATOM 0 HD3 LYS A 17 -5.295 13.247 -10.210 1.00 71.05 H new ATOM 0 HE2 LYS A 17 -5.516 14.666 -8.426 1.00 0.14 H new ATOM 0 HE3 LYS A 17 -6.721 13.493 -7.935 1.00 0.14 H new ATOM 0 HZ1 LYS A 17 -5.549 13.249 -6.084 1.00 14.13 H new ATOM 0 HZ2 LYS A 17 -4.334 12.488 -6.994 1.00 14.13 H new ATOM 0 HZ3 LYS A 17 -4.247 14.156 -6.690 1.00 14.13 H new ATOM 281 N LYS A 18 -8.470 9.290 -9.792 1.00 14.34 N ATOM 282 CA LYS A 18 -9.817 9.508 -10.307 1.00 0.14 C ATOM 283 C LYS A 18 -10.816 8.575 -9.630 1.00 1.25 C ATOM 284 O LYS A 18 -11.980 8.928 -9.440 1.00 10.45 O ATOM 285 CB LYS A 18 -9.847 9.292 -11.821 1.00 50.04 C ATOM 286 CG LYS A 18 -10.618 10.363 -12.573 1.00 42.24 C ATOM 287 CD LYS A 18 -12.112 10.257 -12.319 1.00 71.03 C ATOM 288 CE LYS A 18 -12.628 11.447 -11.525 1.00 55.02 C ATOM 289 NZ LYS A 18 -13.127 12.533 -12.414 1.00 75.41 N ATOM 0 H LYS A 18 -7.815 8.908 -10.474 1.00 14.34 H new ATOM 0 HA LYS A 18 -10.101 10.537 -10.087 1.00 0.14 H new ATOM 0 HB2 LYS A 18 -8.824 9.262 -12.196 1.00 50.04 H new ATOM 0 HB3 LYS A 18 -10.292 8.320 -12.032 1.00 50.04 H new ATOM 0 HG2 LYS A 18 -10.265 11.348 -12.268 1.00 42.24 H new ATOM 0 HG3 LYS A 18 -10.422 10.271 -13.641 1.00 42.24 H new ATOM 0 HD2 LYS A 18 -12.640 10.196 -13.270 1.00 71.03 H new ATOM 0 HD3 LYS A 18 -12.325 9.336 -11.776 1.00 71.03 H new ATOM 0 HE2 LYS A 18 -13.431 11.122 -10.864 1.00 55.02 H new ATOM 0 HE3 LYS A 18 -11.830 11.834 -10.891 1.00 55.02 H new ATOM 0 HZ1 LYS A 18 -13.470 13.326 -11.835 1.00 75.41 H new ATOM 0 HZ2 LYS A 18 -12.355 12.862 -13.028 1.00 75.41 H new ATOM 0 HZ3 LYS A 18 -13.906 12.171 -13.001 1.00 75.41 H new ATOM 303 N PHE A 19 -10.353 7.384 -9.266 1.00 74.42 N ATOM 304 CA PHE A 19 -11.207 6.400 -8.609 1.00 44.14 C ATOM 305 C PHE A 19 -10.421 5.606 -7.570 1.00 1.33 C ATOM 306 O PHE A 19 -10.598 4.396 -7.433 1.00 73.40 O ATOM 307 CB PHE A 19 -11.813 5.448 -9.643 1.00 0.52 C ATOM 308 CG PHE A 19 -12.601 6.149 -10.713 1.00 20.43 C ATOM 309 CD1 PHE A 19 -13.885 6.604 -10.460 1.00 1.31 C ATOM 310 CD2 PHE A 19 -12.058 6.352 -11.971 1.00 63.30 C ATOM 311 CE1 PHE A 19 -14.612 7.248 -11.443 1.00 53.10 C ATOM 312 CE2 PHE A 19 -12.780 6.995 -12.958 1.00 53.31 C ATOM 313 CZ PHE A 19 -14.059 7.445 -12.693 1.00 61.02 C ATOM 0 H PHE A 19 -9.392 7.076 -9.414 1.00 74.42 H new ATOM 0 HA PHE A 19 -12.011 6.934 -8.102 1.00 44.14 H new ATOM 0 HB2 PHE A 19 -11.013 4.874 -10.110 1.00 0.52 H new ATOM 0 HB3 PHE A 19 -12.461 4.735 -9.133 1.00 0.52 H new ATOM 0 HD1 PHE A 19 -14.322 6.454 -9.484 1.00 1.31 H new ATOM 0 HD2 PHE A 19 -11.058 6.003 -12.183 1.00 63.30 H new ATOM 0 HE1 PHE A 19 -15.612 7.597 -11.234 1.00 53.10 H new ATOM 0 HE2 PHE A 19 -12.345 7.146 -13.935 1.00 53.31 H new ATOM 0 HZ PHE A 19 -14.625 7.950 -13.462 1.00 61.02 H new ATOM 323 N TYR A 20 -9.552 6.297 -6.840 1.00 30.20 N ATOM 324 CA TYR A 20 -8.736 5.657 -5.815 1.00 13.04 C ATOM 325 C TYR A 20 -9.612 5.042 -4.727 1.00 41.11 C ATOM 326 O TYR A 20 -9.350 3.936 -4.253 1.00 51.33 O ATOM 327 CB TYR A 20 -7.771 6.669 -5.196 1.00 1.40 C ATOM 328 CG TYR A 20 -6.887 6.083 -4.118 1.00 71.04 C ATOM 329 CD1 TYR A 20 -5.803 5.277 -4.444 1.00 74.52 C ATOM 330 CD2 TYR A 20 -7.136 6.334 -2.775 1.00 10.31 C ATOM 331 CE1 TYR A 20 -4.993 4.738 -3.463 1.00 75.11 C ATOM 332 CE2 TYR A 20 -6.331 5.801 -1.787 1.00 44.23 C ATOM 333 CZ TYR A 20 -5.261 5.004 -2.136 1.00 62.53 C ATOM 334 OH TYR A 20 -4.457 4.469 -1.155 1.00 40.44 O ATOM 0 H TYR A 20 -9.395 7.300 -6.939 1.00 30.20 H new ATOM 0 HA TYR A 20 -8.162 4.860 -6.288 1.00 13.04 H new ATOM 0 HB2 TYR A 20 -7.142 7.087 -5.982 1.00 1.40 H new ATOM 0 HB3 TYR A 20 -8.345 7.494 -4.775 1.00 1.40 H new ATOM 0 HD1 TYR A 20 -5.590 5.068 -5.482 1.00 74.52 H new ATOM 0 HD2 TYR A 20 -7.974 6.957 -2.498 1.00 10.31 H new ATOM 0 HE1 TYR A 20 -4.155 4.112 -3.733 1.00 75.11 H new ATOM 0 HE2 TYR A 20 -6.538 6.007 -0.747 1.00 44.23 H new ATOM 0 HH TYR A 20 -4.781 4.754 -0.275 1.00 40.44 H new ATOM 344 N LYS A 21 -10.654 5.767 -4.336 1.00 13.22 N ATOM 345 CA LYS A 21 -11.572 5.295 -3.306 1.00 1.03 C ATOM 346 C LYS A 21 -12.180 3.951 -3.693 1.00 70.13 C ATOM 347 O LYS A 21 -12.582 3.170 -2.831 1.00 4.10 O ATOM 348 CB LYS A 21 -12.683 6.322 -3.074 1.00 20.41 C ATOM 349 CG LYS A 21 -13.566 6.003 -1.880 1.00 31.00 C ATOM 350 CD LYS A 21 -14.354 7.221 -1.428 1.00 50.23 C ATOM 351 CE LYS A 21 -15.672 7.342 -2.177 1.00 73.44 C ATOM 352 NZ LYS A 21 -16.716 6.443 -1.611 1.00 11.10 N ATOM 0 H LYS A 21 -10.884 6.685 -4.717 1.00 13.22 H new ATOM 0 HA LYS A 21 -11.007 5.166 -2.383 1.00 1.03 H new ATOM 0 HB2 LYS A 21 -12.234 7.305 -2.931 1.00 20.41 H new ATOM 0 HB3 LYS A 21 -13.303 6.382 -3.968 1.00 20.41 H new ATOM 0 HG2 LYS A 21 -14.255 5.199 -2.140 1.00 31.00 H new ATOM 0 HG3 LYS A 21 -12.950 5.641 -1.057 1.00 31.00 H new ATOM 0 HD2 LYS A 21 -14.548 7.154 -0.357 1.00 50.23 H new ATOM 0 HD3 LYS A 21 -13.759 8.120 -1.588 1.00 50.23 H new ATOM 0 HE2 LYS A 21 -16.020 8.374 -2.135 1.00 73.44 H new ATOM 0 HE3 LYS A 21 -15.516 7.100 -3.228 1.00 73.44 H new ATOM 0 HZ1 LYS A 21 -17.599 6.555 -2.149 1.00 11.10 H new ATOM 0 HZ2 LYS A 21 -16.395 5.456 -1.674 1.00 11.10 H new ATOM 0 HZ3 LYS A 21 -16.884 6.690 -0.615 1.00 11.10 H new ATOM 366 N GLN A 22 -12.243 3.688 -4.995 1.00 2.23 N ATOM 367 CA GLN A 22 -12.801 2.438 -5.495 1.00 33.41 C ATOM 368 C GLN A 22 -11.705 1.399 -5.709 1.00 12.00 C ATOM 369 O GLN A 22 -11.911 0.208 -5.472 1.00 44.23 O ATOM 370 CB GLN A 22 -13.555 2.679 -6.804 1.00 63.42 C ATOM 371 CG GLN A 22 -14.206 1.427 -7.371 1.00 0.34 C ATOM 372 CD GLN A 22 -15.296 0.878 -6.471 1.00 42.41 C ATOM 373 OE1 GLN A 22 -15.030 0.085 -5.568 1.00 31.13 O ATOM 374 NE2 GLN A 22 -16.532 1.299 -6.714 1.00 3.03 N ATOM 0 H GLN A 22 -11.914 4.324 -5.722 1.00 2.23 H new ATOM 0 HA GLN A 22 -13.497 2.056 -4.748 1.00 33.41 H new ATOM 0 HB2 GLN A 22 -14.323 3.434 -6.637 1.00 63.42 H new ATOM 0 HB3 GLN A 22 -12.864 3.085 -7.542 1.00 63.42 H new ATOM 0 HG2 GLN A 22 -14.628 1.653 -8.350 1.00 0.34 H new ATOM 0 HG3 GLN A 22 -13.444 0.662 -7.521 1.00 0.34 H new ATOM 0 HE21 GLN A 22 -16.707 1.957 -7.473 1.00 3.03 H new ATOM 0 HE22 GLN A 22 -17.307 0.964 -6.141 1.00 3.03 H new ATOM 383 N ILE A 23 -10.542 1.858 -6.158 1.00 61.20 N ATOM 384 CA ILE A 23 -9.414 0.968 -6.403 1.00 44.11 C ATOM 385 C ILE A 23 -8.840 0.435 -5.095 1.00 22.13 C ATOM 386 O ILE A 23 -8.811 -0.774 -4.865 1.00 0.31 O ATOM 387 CB ILE A 23 -8.296 1.679 -7.189 1.00 11.33 C ATOM 388 CG1 ILE A 23 -8.826 2.176 -8.535 1.00 52.13 C ATOM 389 CG2 ILE A 23 -7.113 0.744 -7.391 1.00 54.12 C ATOM 390 CD1 ILE A 23 -8.278 3.527 -8.939 1.00 61.35 C ATOM 0 H ILE A 23 -10.356 2.840 -6.359 1.00 61.20 H new ATOM 0 HA ILE A 23 -9.792 0.136 -6.997 1.00 44.11 H new ATOM 0 HB ILE A 23 -7.958 2.540 -6.613 1.00 11.33 H new ATOM 0 HG12 ILE A 23 -8.577 1.447 -9.306 1.00 52.13 H new ATOM 0 HG13 ILE A 23 -9.914 2.233 -8.489 1.00 52.13 H new ATOM 0 HG21 ILE A 23 -6.332 1.261 -7.948 1.00 54.12 H new ATOM 0 HG22 ILE A 23 -6.724 0.435 -6.421 1.00 54.12 H new ATOM 0 HG23 ILE A 23 -7.435 -0.135 -7.949 1.00 54.12 H new ATOM 0 HD11 ILE A 23 -8.697 3.816 -9.903 1.00 61.35 H new ATOM 0 HD12 ILE A 23 -8.549 4.269 -8.188 1.00 61.35 H new ATOM 0 HD13 ILE A 23 -7.192 3.471 -9.017 1.00 61.35 H new ATOM 402 N MET A 24 -8.385 1.345 -4.240 1.00 13.32 N ATOM 403 CA MET A 24 -7.815 0.966 -2.952 1.00 42.43 C ATOM 404 C MET A 24 -8.797 0.119 -2.151 1.00 35.24 C ATOM 405 O MET A 24 -8.395 -0.678 -1.304 1.00 31.24 O ATOM 406 CB MET A 24 -7.430 2.214 -2.154 1.00 63.52 C ATOM 407 CG MET A 24 -8.625 2.982 -1.613 1.00 25.41 C ATOM 408 SD MET A 24 -8.895 2.696 0.147 1.00 63.12 S ATOM 409 CE MET A 24 -9.511 4.298 0.659 1.00 23.33 C ATOM 0 H MET A 24 -8.400 2.350 -4.416 1.00 13.32 H new ATOM 0 HA MET A 24 -6.920 0.373 -3.139 1.00 42.43 H new ATOM 0 HB2 MET A 24 -6.790 1.920 -1.322 1.00 63.52 H new ATOM 0 HB3 MET A 24 -6.842 2.875 -2.790 1.00 63.52 H new ATOM 0 HG2 MET A 24 -8.475 4.048 -1.785 1.00 25.41 H new ATOM 0 HG3 MET A 24 -9.519 2.692 -2.166 1.00 25.41 H new ATOM 0 HE1 MET A 24 -9.725 4.281 1.728 1.00 23.33 H new ATOM 0 HE2 MET A 24 -8.760 5.060 0.451 1.00 23.33 H new ATOM 0 HE3 MET A 24 -10.424 4.529 0.110 1.00 23.33 H new ATOM 419 N GLN A 25 -10.086 0.297 -2.424 1.00 1.13 N ATOM 420 CA GLN A 25 -11.125 -0.451 -1.726 1.00 62.42 C ATOM 421 C GLN A 25 -11.100 -1.922 -2.130 1.00 13.03 C ATOM 422 O GLN A 25 -11.522 -2.793 -1.368 1.00 3.51 O ATOM 423 CB GLN A 25 -12.501 0.148 -2.022 1.00 63.02 C ATOM 424 CG GLN A 25 -13.027 1.042 -0.911 1.00 21.53 C ATOM 425 CD GLN A 25 -13.331 0.274 0.361 1.00 62.12 C ATOM 426 OE1 GLN A 25 -12.922 -0.877 0.517 1.00 21.05 O ATOM 427 NE2 GLN A 25 -14.052 0.908 1.278 1.00 42.33 N ATOM 0 H GLN A 25 -10.435 0.952 -3.123 1.00 1.13 H new ATOM 0 HA GLN A 25 -10.930 -0.383 -0.656 1.00 62.42 H new ATOM 0 HB2 GLN A 25 -12.446 0.724 -2.946 1.00 63.02 H new ATOM 0 HB3 GLN A 25 -13.211 -0.661 -2.193 1.00 63.02 H new ATOM 0 HG2 GLN A 25 -12.292 1.818 -0.696 1.00 21.53 H new ATOM 0 HG3 GLN A 25 -13.932 1.545 -1.252 1.00 21.53 H new ATOM 0 HE21 GLN A 25 -14.370 1.862 1.107 1.00 42.33 H new ATOM 0 HE22 GLN A 25 -14.288 0.441 2.154 1.00 42.33 H new ATOM 436 N PHE A 26 -10.604 -2.192 -3.333 1.00 34.13 N ATOM 437 CA PHE A 26 -10.526 -3.558 -3.838 1.00 51.33 C ATOM 438 C PHE A 26 -9.407 -4.330 -3.147 1.00 22.43 C ATOM 439 O PHE A 26 -9.569 -5.500 -2.798 1.00 74.20 O ATOM 440 CB PHE A 26 -10.298 -3.552 -5.351 1.00 43.42 C ATOM 441 CG PHE A 26 -11.496 -3.102 -6.137 1.00 34.03 C ATOM 442 CD1 PHE A 26 -12.752 -3.621 -5.867 1.00 14.23 C ATOM 443 CD2 PHE A 26 -11.367 -2.161 -7.145 1.00 41.04 C ATOM 444 CE1 PHE A 26 -13.858 -3.209 -6.587 1.00 43.04 C ATOM 445 CE2 PHE A 26 -12.469 -1.745 -7.869 1.00 65.10 C ATOM 446 CZ PHE A 26 -13.715 -2.271 -7.591 1.00 12.44 C ATOM 0 H PHE A 26 -10.250 -1.484 -3.976 1.00 34.13 H new ATOM 0 HA PHE A 26 -11.472 -4.054 -3.622 1.00 51.33 H new ATOM 0 HB2 PHE A 26 -9.457 -2.898 -5.581 1.00 43.42 H new ATOM 0 HB3 PHE A 26 -10.019 -4.556 -5.672 1.00 43.42 H new ATOM 0 HD1 PHE A 26 -12.868 -4.356 -5.085 1.00 14.23 H new ATOM 0 HD2 PHE A 26 -10.395 -1.747 -7.368 1.00 41.04 H new ATOM 0 HE1 PHE A 26 -14.832 -3.620 -6.365 1.00 43.04 H new ATOM 0 HE2 PHE A 26 -12.355 -1.009 -8.651 1.00 65.10 H new ATOM 0 HZ PHE A 26 -14.576 -1.950 -8.158 1.00 12.44 H new ATOM 456 N ILE A 27 -8.271 -3.668 -2.952 1.00 74.23 N ATOM 457 CA ILE A 27 -7.125 -4.292 -2.302 1.00 55.14 C ATOM 458 C ILE A 27 -7.494 -4.810 -0.916 1.00 52.33 C ATOM 459 O ILE A 27 -7.223 -5.962 -0.580 1.00 1.50 O ATOM 460 CB ILE A 27 -5.947 -3.309 -2.174 1.00 50.31 C ATOM 461 CG1 ILE A 27 -5.537 -2.787 -3.553 1.00 14.22 C ATOM 462 CG2 ILE A 27 -4.769 -3.981 -1.485 1.00 11.12 C ATOM 463 CD1 ILE A 27 -5.150 -3.881 -4.522 1.00 62.15 C ATOM 0 H ILE A 27 -8.120 -2.700 -3.235 1.00 74.23 H new ATOM 0 HA ILE A 27 -6.822 -5.129 -2.931 1.00 55.14 H new ATOM 0 HB ILE A 27 -6.264 -2.462 -1.565 1.00 50.31 H new ATOM 0 HG12 ILE A 27 -6.362 -2.214 -3.976 1.00 14.22 H new ATOM 0 HG13 ILE A 27 -4.698 -2.101 -3.438 1.00 14.22 H new ATOM 0 HG21 ILE A 27 -3.944 -3.273 -1.402 1.00 11.12 H new ATOM 0 HG22 ILE A 27 -5.068 -4.308 -0.489 1.00 11.12 H new ATOM 0 HG23 ILE A 27 -4.449 -4.844 -2.070 1.00 11.12 H new ATOM 0 HD11 ILE A 27 -4.871 -3.438 -5.478 1.00 62.15 H new ATOM 0 HD12 ILE A 27 -4.305 -4.440 -4.121 1.00 62.15 H new ATOM 0 HD13 ILE A 27 -5.995 -4.555 -4.667 1.00 62.15 H new ATOM 475 N GLY A 28 -8.117 -3.950 -0.115 1.00 43.14 N ATOM 476 CA GLY A 28 -8.515 -4.339 1.225 1.00 65.12 C ATOM 477 C GLY A 28 -9.520 -5.473 1.225 1.00 73.13 C ATOM 478 O GLY A 28 -9.694 -6.156 2.233 1.00 34.15 O ATOM 0 H GLY A 28 -8.353 -2.991 -0.371 1.00 43.14 H new ATOM 0 HA2 GLY A 28 -7.633 -4.640 1.790 1.00 65.12 H new ATOM 0 HA3 GLY A 28 -8.944 -3.478 1.738 1.00 65.12 H new ATOM 482 N GLN A 29 -10.185 -5.673 0.091 1.00 43.40 N ATOM 483 CA GLN A 29 -11.180 -6.731 -0.034 1.00 53.54 C ATOM 484 C GLN A 29 -10.517 -8.068 -0.347 1.00 12.05 C ATOM 485 O GLN A 29 -11.044 -9.127 -0.010 1.00 34.32 O ATOM 486 CB GLN A 29 -12.191 -6.381 -1.128 1.00 72.51 C ATOM 487 CG GLN A 29 -13.133 -7.524 -1.473 1.00 50.20 C ATOM 488 CD GLN A 29 -14.013 -7.928 -0.306 1.00 45.32 C ATOM 489 OE1 GLN A 29 -13.786 -8.958 0.330 1.00 40.35 O ATOM 490 NE2 GLN A 29 -15.023 -7.116 -0.018 1.00 34.42 N ATOM 0 H GLN A 29 -10.052 -5.116 -0.753 1.00 43.40 H new ATOM 0 HA GLN A 29 -11.702 -6.820 0.919 1.00 53.54 H new ATOM 0 HB2 GLN A 29 -12.779 -5.521 -0.807 1.00 72.51 H new ATOM 0 HB3 GLN A 29 -11.652 -6.081 -2.027 1.00 72.51 H new ATOM 0 HG2 GLN A 29 -13.762 -7.230 -2.313 1.00 50.20 H new ATOM 0 HG3 GLN A 29 -12.549 -8.385 -1.798 1.00 50.20 H new ATOM 0 HE21 GLN A 29 -15.174 -6.273 -0.572 1.00 34.42 H new ATOM 0 HE22 GLN A 29 -15.648 -7.335 0.757 1.00 34.42 H new ATOM 499 N GLY A 30 -9.357 -8.011 -0.993 1.00 62.13 N ATOM 500 CA GLY A 30 -8.641 -9.225 -1.341 1.00 2.34 C ATOM 501 C GLY A 30 -8.650 -9.497 -2.832 1.00 14.03 C ATOM 502 O GLY A 30 -8.425 -10.627 -3.264 1.00 71.23 O ATOM 0 H GLY A 30 -8.900 -7.146 -1.282 1.00 62.13 H new ATOM 0 HA2 GLY A 30 -7.610 -9.147 -0.995 1.00 2.34 H new ATOM 0 HA3 GLY A 30 -9.089 -10.070 -0.818 1.00 2.34 H new ATOM 506 N TRP A 31 -8.913 -8.460 -3.619 1.00 33.22 N ATOM 507 CA TRP A 31 -8.953 -8.594 -5.071 1.00 12.23 C ATOM 508 C TRP A 31 -7.545 -8.671 -5.649 1.00 63.41 C ATOM 509 O TRP A 31 -6.647 -7.943 -5.225 1.00 2.02 O ATOM 510 CB TRP A 31 -9.709 -7.417 -5.691 1.00 64.31 C ATOM 511 CG TRP A 31 -11.184 -7.654 -5.808 1.00 61.13 C ATOM 512 CD1 TRP A 31 -11.949 -8.465 -5.019 1.00 51.33 C ATOM 513 CD2 TRP A 31 -12.071 -7.076 -6.772 1.00 43.21 C ATOM 514 NE1 TRP A 31 -13.258 -8.425 -5.435 1.00 33.23 N ATOM 515 CE2 TRP A 31 -13.359 -7.580 -6.508 1.00 13.23 C ATOM 516 CE3 TRP A 31 -11.902 -6.180 -7.831 1.00 53.12 C ATOM 517 CZ2 TRP A 31 -14.470 -7.218 -7.265 1.00 42.53 C ATOM 518 CZ3 TRP A 31 -13.005 -5.822 -8.582 1.00 54.44 C ATOM 519 CH2 TRP A 31 -14.276 -6.339 -8.296 1.00 41.23 C ATOM 0 H TRP A 31 -9.102 -7.518 -3.277 1.00 33.22 H new ATOM 0 HA TRP A 31 -9.475 -9.520 -5.312 1.00 12.23 H new ATOM 0 HB2 TRP A 31 -9.538 -6.526 -5.087 1.00 64.31 H new ATOM 0 HB3 TRP A 31 -9.301 -7.214 -6.681 1.00 64.31 H new ATOM 0 HD1 TRP A 31 -11.580 -9.051 -4.191 1.00 51.33 H new ATOM 0 HE1 TRP A 31 -14.030 -8.941 -5.013 1.00 33.23 H new ATOM 0 HE3 TRP A 31 -10.927 -5.775 -8.058 1.00 53.12 H new ATOM 0 HZ2 TRP A 31 -15.450 -7.616 -7.047 1.00 42.53 H new ATOM 0 HZ3 TRP A 31 -12.886 -5.132 -9.404 1.00 54.44 H new ATOM 0 HH2 TRP A 31 -15.119 -6.038 -8.901 1.00 41.23 H new ATOM 530 N THR A 32 -7.356 -9.559 -6.621 1.00 14.01 N ATOM 531 CA THR A 32 -6.057 -9.732 -7.257 1.00 25.03 C ATOM 532 C THR A 32 -5.657 -8.486 -8.039 1.00 72.45 C ATOM 533 O THR A 32 -6.395 -7.501 -8.075 1.00 73.43 O ATOM 534 CB THR A 32 -6.053 -10.945 -8.207 1.00 3.44 C ATOM 535 OG1 THR A 32 -7.184 -10.885 -9.082 1.00 13.30 O ATOM 536 CG2 THR A 32 -6.081 -12.247 -7.421 1.00 61.24 C ATOM 0 H THR A 32 -8.088 -10.170 -6.984 1.00 14.01 H new ATOM 0 HA THR A 32 -5.335 -9.903 -6.459 1.00 25.03 H new ATOM 0 HB THR A 32 -5.137 -10.915 -8.797 1.00 3.44 H new ATOM 0 HG1 THR A 32 -7.173 -11.658 -9.684 1.00 13.30 H new ATOM 0 HG21 THR A 32 -6.078 -13.090 -8.112 1.00 61.24 H new ATOM 0 HG22 THR A 32 -5.203 -12.302 -6.777 1.00 61.24 H new ATOM 0 HG23 THR A 32 -6.982 -12.283 -6.809 1.00 61.24 H new ATOM 544 N ILE A 33 -4.486 -8.537 -8.665 1.00 53.15 N ATOM 545 CA ILE A 33 -3.991 -7.412 -9.449 1.00 64.43 C ATOM 546 C ILE A 33 -4.747 -7.285 -10.767 1.00 61.24 C ATOM 547 O ILE A 33 -5.112 -6.185 -11.182 1.00 3.11 O ATOM 548 CB ILE A 33 -2.486 -7.552 -9.745 1.00 63.34 C ATOM 549 CG1 ILE A 33 -1.694 -7.653 -8.440 1.00 10.41 C ATOM 550 CG2 ILE A 33 -1.998 -6.376 -10.578 1.00 31.10 C ATOM 551 CD1 ILE A 33 -1.442 -9.076 -7.994 1.00 3.21 C ATOM 0 H ILE A 33 -3.863 -9.344 -8.645 1.00 53.15 H new ATOM 0 HA ILE A 33 -4.154 -6.515 -8.852 1.00 64.43 H new ATOM 0 HB ILE A 33 -2.327 -8.467 -10.316 1.00 63.34 H new ATOM 0 HG12 ILE A 33 -0.738 -7.145 -8.565 1.00 10.41 H new ATOM 0 HG13 ILE A 33 -2.235 -7.125 -7.655 1.00 10.41 H new ATOM 0 HG21 ILE A 33 -0.933 -6.490 -10.779 1.00 31.10 H new ATOM 0 HG22 ILE A 33 -2.544 -6.347 -11.521 1.00 31.10 H new ATOM 0 HG23 ILE A 33 -2.167 -5.448 -10.032 1.00 31.10 H new ATOM 0 HD11 ILE A 33 -0.876 -9.071 -7.063 1.00 3.21 H new ATOM 0 HD12 ILE A 33 -2.394 -9.582 -7.837 1.00 3.21 H new ATOM 0 HD13 ILE A 33 -0.874 -9.602 -8.761 1.00 3.21 H new ATOM 563 N ASP A 34 -4.981 -8.418 -11.421 1.00 24.15 N ATOM 564 CA ASP A 34 -5.697 -8.435 -12.691 1.00 4.42 C ATOM 565 C ASP A 34 -7.154 -8.028 -12.498 1.00 73.03 C ATOM 566 O ASP A 34 -7.794 -7.522 -13.420 1.00 63.11 O ATOM 567 CB ASP A 34 -5.621 -9.824 -13.325 1.00 73.32 C ATOM 568 CG ASP A 34 -6.385 -10.866 -12.530 1.00 45.44 C ATOM 569 OD1 ASP A 34 -7.633 -10.831 -12.552 1.00 21.23 O ATOM 570 OD2 ASP A 34 -5.734 -11.715 -11.888 1.00 25.42 O ATOM 0 H ASP A 34 -4.685 -9.337 -11.092 1.00 24.15 H new ATOM 0 HA ASP A 34 -5.223 -7.715 -13.358 1.00 4.42 H new ATOM 0 HB2 ASP A 34 -6.020 -9.780 -14.338 1.00 73.32 H new ATOM 0 HB3 ASP A 34 -4.577 -10.127 -13.406 1.00 73.32 H new ATOM 575 N GLN A 35 -7.672 -8.254 -11.295 1.00 74.04 N ATOM 576 CA GLN A 35 -9.055 -7.913 -10.983 1.00 53.45 C ATOM 577 C GLN A 35 -9.336 -6.445 -11.288 1.00 43.15 C ATOM 578 O GLN A 35 -10.295 -6.119 -11.988 1.00 41.25 O ATOM 579 CB GLN A 35 -9.356 -8.207 -9.513 1.00 10.32 C ATOM 580 CG GLN A 35 -9.877 -9.614 -9.268 1.00 5.22 C ATOM 581 CD GLN A 35 -11.386 -9.704 -9.372 1.00 72.04 C ATOM 582 OE1 GLN A 35 -11.999 -9.078 -10.238 1.00 4.43 O ATOM 583 NE2 GLN A 35 -11.995 -10.486 -8.489 1.00 74.41 N ATOM 0 H GLN A 35 -7.155 -8.671 -10.521 1.00 74.04 H new ATOM 0 HA GLN A 35 -9.704 -8.526 -11.609 1.00 53.45 H new ATOM 0 HB2 GLN A 35 -8.448 -8.058 -8.928 1.00 10.32 H new ATOM 0 HB3 GLN A 35 -10.091 -7.488 -9.150 1.00 10.32 H new ATOM 0 HG2 GLN A 35 -9.426 -10.295 -9.989 1.00 5.22 H new ATOM 0 HG3 GLN A 35 -9.565 -9.946 -8.278 1.00 5.22 H new ATOM 0 HE21 GLN A 35 -11.448 -10.987 -7.788 1.00 74.41 H new ATOM 0 HE22 GLN A 35 -13.010 -10.586 -8.511 1.00 74.41 H new ATOM 592 N ILE A 36 -8.494 -5.564 -10.759 1.00 25.33 N ATOM 593 CA ILE A 36 -8.651 -4.131 -10.975 1.00 70.53 C ATOM 594 C ILE A 36 -8.255 -3.743 -12.396 1.00 21.42 C ATOM 595 O ILE A 36 -8.999 -3.052 -13.091 1.00 22.33 O ATOM 596 CB ILE A 36 -7.808 -3.315 -9.978 1.00 64.31 C ATOM 597 CG1 ILE A 36 -8.205 -3.657 -8.541 1.00 33.23 C ATOM 598 CG2 ILE A 36 -7.973 -1.826 -10.239 1.00 53.32 C ATOM 599 CD1 ILE A 36 -7.391 -4.781 -7.940 1.00 31.44 C ATOM 0 H ILE A 36 -7.695 -5.818 -10.177 1.00 25.33 H new ATOM 0 HA ILE A 36 -9.705 -3.902 -10.818 1.00 70.53 H new ATOM 0 HB ILE A 36 -6.758 -3.574 -10.116 1.00 64.31 H new ATOM 0 HG12 ILE A 36 -8.095 -2.768 -7.921 1.00 33.23 H new ATOM 0 HG13 ILE A 36 -9.260 -3.931 -8.520 1.00 33.23 H new ATOM 0 HG21 ILE A 36 -7.371 -1.263 -9.526 1.00 53.32 H new ATOM 0 HG22 ILE A 36 -7.645 -1.596 -11.253 1.00 53.32 H new ATOM 0 HG23 ILE A 36 -9.022 -1.551 -10.126 1.00 53.32 H new ATOM 0 HD11 ILE A 36 -7.727 -4.969 -6.920 1.00 31.44 H new ATOM 0 HD12 ILE A 36 -7.521 -5.684 -8.537 1.00 31.44 H new ATOM 0 HD13 ILE A 36 -6.337 -4.502 -7.929 1.00 31.44 H new ATOM 611 N GLU A 37 -7.079 -4.195 -12.821 1.00 1.24 N ATOM 612 CA GLU A 37 -6.585 -3.895 -14.159 1.00 62.24 C ATOM 613 C GLU A 37 -7.626 -4.252 -15.216 1.00 71.02 C ATOM 614 O GLU A 37 -7.690 -3.630 -16.277 1.00 13.34 O ATOM 615 CB GLU A 37 -5.286 -4.657 -14.430 1.00 43.01 C ATOM 616 CG GLU A 37 -4.150 -4.274 -13.497 1.00 5.42 C ATOM 617 CD GLU A 37 -3.501 -2.957 -13.877 1.00 50.24 C ATOM 618 OE1 GLU A 37 -4.240 -1.983 -14.134 1.00 24.31 O ATOM 619 OE2 GLU A 37 -2.254 -2.900 -13.918 1.00 70.33 O ATOM 0 H GLU A 37 -6.452 -4.770 -12.258 1.00 1.24 H new ATOM 0 HA GLU A 37 -6.388 -2.824 -14.214 1.00 62.24 H new ATOM 0 HB2 GLU A 37 -5.476 -5.726 -14.338 1.00 43.01 H new ATOM 0 HB3 GLU A 37 -4.976 -4.476 -15.459 1.00 43.01 H new ATOM 0 HG2 GLU A 37 -4.529 -4.207 -12.477 1.00 5.42 H new ATOM 0 HG3 GLU A 37 -3.397 -5.062 -13.506 1.00 5.42 H new ATOM 626 N LYS A 38 -8.440 -5.259 -14.919 1.00 74.24 N ATOM 627 CA LYS A 38 -9.480 -5.700 -15.842 1.00 20.54 C ATOM 628 C LYS A 38 -10.816 -5.043 -15.510 1.00 70.33 C ATOM 629 O LYS A 38 -11.658 -4.852 -16.387 1.00 54.03 O ATOM 630 CB LYS A 38 -9.622 -7.223 -15.791 1.00 73.42 C ATOM 631 CG LYS A 38 -10.536 -7.785 -16.866 1.00 55.25 C ATOM 632 CD LYS A 38 -9.835 -7.857 -18.213 1.00 13.24 C ATOM 633 CE LYS A 38 -8.948 -9.088 -18.314 1.00 20.03 C ATOM 634 NZ LYS A 38 -8.748 -9.513 -19.727 1.00 33.42 N ATOM 0 H LYS A 38 -8.400 -5.786 -14.046 1.00 74.24 H new ATOM 0 HA LYS A 38 -9.189 -5.401 -16.849 1.00 20.54 H new ATOM 0 HB2 LYS A 38 -8.635 -7.675 -15.892 1.00 73.42 H new ATOM 0 HB3 LYS A 38 -10.006 -7.511 -14.812 1.00 73.42 H new ATOM 0 HG2 LYS A 38 -10.871 -8.781 -16.576 1.00 55.25 H new ATOM 0 HG3 LYS A 38 -11.426 -7.161 -16.951 1.00 55.25 H new ATOM 0 HD2 LYS A 38 -10.578 -7.876 -19.010 1.00 13.24 H new ATOM 0 HD3 LYS A 38 -9.233 -6.960 -18.360 1.00 13.24 H new ATOM 0 HE2 LYS A 38 -7.981 -8.877 -17.858 1.00 20.03 H new ATOM 0 HE3 LYS A 38 -9.396 -9.905 -17.749 1.00 20.03 H new ATOM 0 HZ1 LYS A 38 -8.138 -10.355 -19.753 1.00 33.42 H new ATOM 0 HZ2 LYS A 38 -9.668 -9.739 -20.155 1.00 33.42 H new ATOM 0 HZ3 LYS A 38 -8.298 -8.742 -20.261 1.00 33.42 H new ATOM 648 N TRP A 39 -11.002 -4.699 -14.241 1.00 42.02 N ATOM 649 CA TRP A 39 -12.236 -4.061 -13.795 1.00 65.43 C ATOM 650 C TRP A 39 -12.342 -2.641 -14.339 1.00 62.13 C ATOM 651 O TRP A 39 -13.434 -2.165 -14.651 1.00 34.11 O ATOM 652 CB TRP A 39 -12.300 -4.042 -12.267 1.00 51.42 C ATOM 653 CG TRP A 39 -13.468 -3.270 -11.732 1.00 1.41 C ATOM 654 CD1 TRP A 39 -14.688 -3.770 -11.377 1.00 60.31 C ATOM 655 CD2 TRP A 39 -13.526 -1.859 -11.493 1.00 61.20 C ATOM 656 NE1 TRP A 39 -15.501 -2.756 -10.932 1.00 0.10 N ATOM 657 CE2 TRP A 39 -14.811 -1.574 -10.992 1.00 53.14 C ATOM 658 CE3 TRP A 39 -12.617 -0.810 -11.651 1.00 44.12 C ATOM 659 CZ2 TRP A 39 -15.207 -0.283 -10.651 1.00 74.52 C ATOM 660 CZ3 TRP A 39 -13.011 0.470 -11.312 1.00 54.34 C ATOM 661 CH2 TRP A 39 -14.297 0.725 -10.816 1.00 70.34 C ATOM 0 H TRP A 39 -10.315 -4.851 -13.503 1.00 42.02 H new ATOM 0 HA TRP A 39 -13.075 -4.640 -14.180 1.00 65.43 H new ATOM 0 HB2 TRP A 39 -12.352 -5.067 -11.900 1.00 51.42 H new ATOM 0 HB3 TRP A 39 -11.378 -3.610 -11.877 1.00 51.42 H new ATOM 0 HD1 TRP A 39 -14.972 -4.810 -11.437 1.00 60.31 H new ATOM 0 HE1 TRP A 39 -16.462 -2.865 -10.609 1.00 0.10 H new ATOM 0 HE3 TRP A 39 -11.624 -0.996 -12.032 1.00 44.12 H new ATOM 0 HZ2 TRP A 39 -16.198 -0.085 -10.270 1.00 74.52 H new ATOM 0 HZ3 TRP A 39 -12.316 1.288 -11.431 1.00 54.34 H new ATOM 0 HH2 TRP A 39 -14.575 1.737 -10.559 1.00 70.34 H new