USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0777 X(o=-0.078,f=-0.15) USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.966 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0234) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0122) USER MOD Single : A 21 SER OG : rot 71:sc= 0.831 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.82 K(o=-0.82,f=-1.6) USER MOD Single : A 36 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.01) USER MOD Single : A 38 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.0035) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.31 K(o=-3.3,f=-1) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.253 USER MOD Single : A 46 ASN : amide:sc= -2.04! X(o=-2!,f=-2) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.366 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.417 -18.710 3.312 1.00 0.00 N ATOM 54 CA ASP A 5 12.726 -17.358 3.650 1.00 0.00 C ATOM 55 C ASP A 5 11.422 -16.599 3.691 1.00 0.00 C ATOM 56 O ASP A 5 10.440 -17.054 4.269 1.00 0.00 O ATOM 57 CB ASP A 5 13.645 -16.688 2.631 1.00 0.00 C ATOM 58 CG ASP A 5 14.355 -15.473 3.208 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.126 -15.649 4.185 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.132 -14.351 2.678 1.00 0.00 O ATOM 0 HA ASP A 5 13.248 -17.352 4.607 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.386 -17.408 2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.061 -16.386 1.761 1.00 0.00 H new ATOM 65 N GLY A 6 11.405 -15.412 3.063 1.00 0.00 N ATOM 66 CA GLY A 6 10.203 -14.609 3.056 1.00 0.00 C ATOM 67 C GLY A 6 10.409 -13.507 2.052 1.00 0.00 C ATOM 68 O GLY A 6 9.462 -13.036 1.434 1.00 0.00 O ATOM 0 H GLY A 6 12.199 -15.006 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.337 -15.215 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.011 -14.196 4.046 1.00 0.00 H new ATOM 72 N THR A 7 11.679 -13.067 1.880 1.00 0.00 N ATOM 73 CA THR A 7 11.963 -12.010 0.922 1.00 0.00 C ATOM 74 C THR A 7 12.473 -12.685 -0.304 1.00 0.00 C ATOM 75 O THR A 7 12.249 -12.237 -1.422 1.00 0.00 O ATOM 76 CB THR A 7 13.018 -11.035 1.398 1.00 0.00 C ATOM 77 OG1 THR A 7 12.516 -10.267 2.489 1.00 0.00 O ATOM 78 CG2 THR A 7 13.401 -10.114 0.234 1.00 0.00 C ATOM 0 H THR A 7 12.491 -13.425 2.383 1.00 0.00 H new ATOM 0 HA THR A 7 11.053 -11.433 0.760 1.00 0.00 H new ATOM 0 HB THR A 7 13.898 -11.580 1.738 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.205 -9.640 2.792 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.161 -9.406 0.565 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.795 -10.711 -0.588 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.520 -9.568 -0.103 1.00 0.00 H new ATOM 86 N TRP A 8 13.179 -13.788 -0.098 1.00 0.00 N ATOM 87 CA TRP A 8 13.718 -14.534 -1.188 1.00 0.00 C ATOM 88 C TRP A 8 12.549 -15.037 -2.037 1.00 0.00 C ATOM 89 O TRP A 8 12.635 -15.095 -3.257 1.00 0.00 O ATOM 90 CB TRP A 8 14.531 -15.748 -0.703 1.00 0.00 C ATOM 91 CG TRP A 8 14.309 -16.988 -1.516 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.054 -17.475 -2.540 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.212 -17.915 -1.340 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.505 -18.621 -3.013 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.370 -18.905 -2.282 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.163 -17.944 -0.473 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.491 -19.936 -2.382 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.266 -18.983 -0.565 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.429 -19.970 -1.512 1.00 0.00 C ATOM 0 H TRP A 8 13.384 -14.174 0.824 1.00 0.00 H new ATOM 0 HA TRP A 8 14.385 -13.888 -1.758 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.591 -15.496 -0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.273 -15.955 0.336 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.954 -17.016 -2.923 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.871 -19.181 -3.783 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.038 -17.170 0.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.624 -20.708 -3.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.426 -19.025 0.112 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.715 -20.778 -1.571 1.00 0.00 H new ATOM 110 N VAL A 9 11.439 -15.405 -1.377 1.00 0.00 N ATOM 111 CA VAL A 9 10.284 -15.908 -2.103 1.00 0.00 C ATOM 112 C VAL A 9 9.659 -14.761 -2.857 1.00 0.00 C ATOM 113 O VAL A 9 9.005 -14.962 -3.877 1.00 0.00 O ATOM 114 CB VAL A 9 9.240 -16.500 -1.212 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.670 -15.389 -0.323 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.185 -17.151 -2.088 1.00 0.00 C ATOM 0 H VAL A 9 11.326 -15.362 -0.364 1.00 0.00 H new ATOM 0 HA VAL A 9 10.638 -16.698 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 9 9.648 -17.267 -0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.906 -15.805 0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.470 -14.958 0.278 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.228 -14.613 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.411 -17.591 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.739 -16.400 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.646 -17.930 -2.695 1.00 0.00 H new ATOM 126 N LYS A 10 9.849 -13.529 -2.364 1.00 0.00 N ATOM 127 CA LYS A 10 9.273 -12.386 -3.045 1.00 0.00 C ATOM 128 C LYS A 10 9.921 -12.308 -4.402 1.00 0.00 C ATOM 129 O LYS A 10 9.363 -11.752 -5.331 1.00 0.00 O ATOM 130 CB LYS A 10 9.511 -11.046 -2.324 1.00 0.00 C ATOM 131 CG LYS A 10 8.673 -10.905 -1.055 1.00 0.00 C ATOM 132 CD LYS A 10 9.043 -9.660 -0.240 1.00 0.00 C ATOM 133 CE LYS A 10 8.682 -8.359 -0.960 1.00 0.00 C ATOM 134 NZ LYS A 10 8.987 -7.193 -0.101 1.00 0.00 N ATOM 0 H LYS A 10 10.382 -13.312 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 10 8.194 -12.533 -3.085 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.567 -10.957 -2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.277 -10.226 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.618 -10.858 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.805 -11.792 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.530 -9.694 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.113 -9.671 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.239 -8.286 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.623 -8.361 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.737 -6.317 -0.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.437 -7.257 0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.002 -7.184 0.125 1.00 0.00 H new ATOM 148 N CYS A 11 11.136 -12.878 -4.521 1.00 0.00 N ATOM 149 CA CYS A 11 11.829 -12.861 -5.787 1.00 0.00 C ATOM 150 C CYS A 11 11.163 -13.881 -6.656 1.00 0.00 C ATOM 151 O CYS A 11 10.939 -13.656 -7.844 1.00 0.00 O ATOM 152 CB CYS A 11 13.323 -13.235 -5.666 1.00 0.00 C ATOM 153 SG CYS A 11 13.937 -14.046 -7.171 1.00 0.00 S ATOM 0 H CYS A 11 11.635 -13.343 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 11 11.784 -11.850 -6.192 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.909 -12.336 -5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.464 -13.898 -4.812 1.00 0.00 H new ATOM 158 N ARG A 12 10.838 -15.042 -6.063 1.00 0.00 N ATOM 159 CA ARG A 12 10.198 -16.086 -6.801 1.00 0.00 C ATOM 160 C ARG A 12 8.937 -15.523 -7.368 1.00 0.00 C ATOM 161 O ARG A 12 8.618 -15.729 -8.530 1.00 0.00 O ATOM 162 CB ARG A 12 9.810 -17.267 -5.917 1.00 0.00 C ATOM 163 CG ARG A 12 11.003 -17.950 -5.300 1.00 0.00 C ATOM 164 CD ARG A 12 11.610 -18.995 -6.216 1.00 0.00 C ATOM 165 NE ARG A 12 12.682 -19.694 -5.472 1.00 0.00 N ATOM 166 CZ ARG A 12 13.130 -20.919 -5.895 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.575 -21.507 -6.995 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.127 -21.554 -5.213 1.00 0.00 N ATOM 0 H ARG A 12 11.016 -15.258 -5.082 1.00 0.00 H new ATOM 0 HA ARG A 12 10.892 -16.441 -7.563 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.146 -16.920 -5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.249 -17.990 -6.509 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.758 -17.204 -5.054 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.704 -18.421 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.849 -19.704 -6.542 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.013 -18.526 -7.113 1.00 0.00 H new ATOM 0 HE ARG A 12 13.089 -19.263 -4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.827 -21.035 -7.503 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.909 -22.418 -7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.539 -21.117 -4.388 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.460 -22.465 -5.528 1.00 0.00 H new ATOM 182 N HIS A 13 8.204 -14.795 -6.538 1.00 0.00 N ATOM 183 CA HIS A 13 6.947 -14.211 -6.976 1.00 0.00 C ATOM 184 C HIS A 13 7.252 -13.065 -7.932 1.00 0.00 C ATOM 185 O HIS A 13 6.550 -12.866 -8.916 1.00 0.00 O ATOM 186 CB HIS A 13 6.120 -13.648 -5.814 1.00 0.00 C ATOM 187 CG HIS A 13 4.959 -12.815 -6.256 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.827 -13.421 -6.797 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.802 -11.466 -6.222 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.020 -12.412 -7.071 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.560 -11.219 -6.744 1.00 0.00 N ATOM 0 H HIS A 13 8.455 -14.597 -5.569 1.00 0.00 H new ATOM 0 HA HIS A 13 6.368 -15.002 -7.452 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.753 -14.475 -5.206 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.767 -13.046 -5.176 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.511 -10.737 -5.858 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.039 -12.528 -7.507 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.125 -10.304 -6.863 1.00 0.00 H new ATOM 199 N ASP A 14 8.307 -12.298 -7.639 1.00 0.00 N ATOM 200 CA ASP A 14 8.658 -11.161 -8.492 1.00 0.00 C ATOM 201 C ASP A 14 8.909 -11.664 -9.900 1.00 0.00 C ATOM 202 O ASP A 14 8.333 -11.164 -10.850 1.00 0.00 O ATOM 203 CB ASP A 14 9.931 -10.427 -8.027 1.00 0.00 C ATOM 204 CG ASP A 14 10.112 -9.091 -8.731 1.00 0.00 C ATOM 205 OD1 ASP A 14 10.783 -9.071 -9.796 1.00 0.00 O ATOM 206 OD2 ASP A 14 9.583 -8.073 -8.213 1.00 0.00 O ATOM 0 H ASP A 14 8.920 -12.439 -6.836 1.00 0.00 H new ATOM 0 HA ASP A 14 7.825 -10.460 -8.443 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.882 -10.265 -6.950 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.801 -11.056 -8.216 1.00 0.00 H new ATOM 211 N CYS A 15 9.779 -12.671 -10.046 1.00 0.00 N ATOM 212 CA CYS A 15 10.078 -13.181 -11.378 1.00 0.00 C ATOM 213 C CYS A 15 8.878 -13.924 -11.860 1.00 0.00 C ATOM 214 O CYS A 15 8.652 -14.036 -13.053 1.00 0.00 O ATOM 215 CB CYS A 15 11.288 -14.153 -11.416 1.00 0.00 C ATOM 216 SG CYS A 15 12.854 -13.295 -11.031 1.00 0.00 S ATOM 0 H CYS A 15 10.272 -13.133 -9.281 1.00 0.00 H new ATOM 0 HA CYS A 15 10.333 -12.326 -12.004 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.129 -14.960 -10.701 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.357 -14.611 -12.403 1.00 0.00 H new ATOM 221 N PHE A 16 8.081 -14.453 -10.928 1.00 0.00 N ATOM 222 CA PHE A 16 6.908 -15.197 -11.316 1.00 0.00 C ATOM 223 C PHE A 16 5.982 -14.268 -12.043 1.00 0.00 C ATOM 224 O PHE A 16 5.465 -14.600 -13.089 1.00 0.00 O ATOM 225 CB PHE A 16 6.153 -15.771 -10.149 1.00 0.00 C ATOM 226 CG PHE A 16 4.995 -16.581 -10.549 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.171 -17.726 -11.295 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.726 -16.209 -10.185 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.093 -18.482 -11.665 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.649 -16.968 -10.557 1.00 0.00 C ATOM 231 CZ PHE A 16 2.835 -18.105 -11.297 1.00 0.00 C ATOM 0 H PHE A 16 8.232 -14.376 -9.922 1.00 0.00 H new ATOM 0 HA PHE A 16 7.246 -16.029 -11.934 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.829 -16.385 -9.554 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.814 -14.957 -9.508 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.165 -18.028 -11.589 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.576 -15.313 -9.602 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.238 -19.379 -12.249 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.652 -16.670 -10.267 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.985 -18.704 -11.589 1.00 0.00 H new ATOM 241 N THR A 17 5.752 -13.077 -11.480 1.00 0.00 N ATOM 242 CA THR A 17 4.853 -12.130 -12.125 1.00 0.00 C ATOM 243 C THR A 17 5.448 -11.771 -13.457 1.00 0.00 C ATOM 244 O THR A 17 4.734 -11.605 -14.441 1.00 0.00 O ATOM 245 CB THR A 17 4.654 -10.861 -11.340 1.00 0.00 C ATOM 246 OG1 THR A 17 5.906 -10.219 -11.107 1.00 0.00 O ATOM 247 CG2 THR A 17 3.986 -11.212 -10.014 1.00 0.00 C ATOM 0 H THR A 17 6.165 -12.757 -10.604 1.00 0.00 H new ATOM 0 HA THR A 17 3.877 -12.608 -12.211 1.00 0.00 H new ATOM 0 HB THR A 17 4.023 -10.174 -11.904 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.560 -10.880 -10.799 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.834 -10.303 -9.431 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.023 -11.685 -10.206 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.623 -11.898 -9.456 1.00 0.00 H new ATOM 255 N LYS A 18 6.781 -11.637 -13.506 1.00 0.00 N ATOM 256 CA LYS A 18 7.434 -11.303 -14.758 1.00 0.00 C ATOM 257 C LYS A 18 7.230 -12.464 -15.693 1.00 0.00 C ATOM 258 O LYS A 18 7.145 -12.295 -16.908 1.00 0.00 O ATOM 259 CB LYS A 18 8.950 -11.076 -14.619 1.00 0.00 C ATOM 260 CG LYS A 18 9.291 -9.669 -14.141 1.00 0.00 C ATOM 261 CD LYS A 18 8.229 -9.096 -13.211 1.00 0.00 C ATOM 262 CE LYS A 18 8.737 -7.918 -12.400 1.00 0.00 C ATOM 263 NZ LYS A 18 9.097 -6.792 -13.290 1.00 0.00 N ATOM 0 H LYS A 18 7.406 -11.753 -12.709 1.00 0.00 H new ATOM 0 HA LYS A 18 6.999 -10.371 -15.120 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.360 -11.803 -13.918 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.430 -11.255 -15.581 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.251 -9.687 -13.624 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.406 -9.013 -15.004 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.367 -8.782 -13.800 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.885 -9.877 -12.533 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.972 -7.599 -11.692 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.606 -8.219 -11.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.362 -5.966 -12.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.900 -7.068 -13.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.283 -6.550 -13.890 1.00 0.00 H new ATOM 277 N TYR A 19 7.151 -13.675 -15.126 1.00 0.00 N ATOM 278 CA TYR A 19 6.971 -14.848 -15.930 1.00 0.00 C ATOM 279 C TYR A 19 5.545 -14.869 -16.405 1.00 0.00 C ATOM 280 O TYR A 19 5.274 -15.103 -17.576 1.00 0.00 O ATOM 281 CB TYR A 19 7.232 -16.129 -15.162 1.00 0.00 C ATOM 282 CG TYR A 19 6.552 -17.304 -15.726 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.040 -17.917 -16.856 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.420 -17.795 -15.134 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.401 -19.007 -17.380 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.783 -18.883 -15.658 1.00 0.00 C ATOM 287 CZ TYR A 19 5.274 -19.491 -16.782 1.00 0.00 C ATOM 288 OH TYR A 19 4.616 -20.617 -17.321 1.00 0.00 O ATOM 0 H TYR A 19 7.210 -13.847 -14.122 1.00 0.00 H new ATOM 0 HA TYR A 19 7.684 -14.804 -16.753 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.305 -16.317 -15.140 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.911 -15.995 -14.129 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.932 -17.536 -17.332 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.028 -17.319 -14.247 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.789 -19.485 -18.268 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.890 -19.265 -15.185 1.00 0.00 H new ATOM 0 HH TYR A 19 3.832 -20.831 -16.773 1.00 0.00 H new ATOM 298 N LYS A 20 4.608 -14.638 -15.483 1.00 0.00 N ATOM 299 CA LYS A 20 3.211 -14.635 -15.841 1.00 0.00 C ATOM 300 C LYS A 20 3.029 -13.599 -16.898 1.00 0.00 C ATOM 301 O LYS A 20 2.266 -13.780 -17.838 1.00 0.00 O ATOM 302 CB LYS A 20 2.297 -14.271 -14.673 1.00 0.00 C ATOM 303 CG LYS A 20 2.470 -15.205 -13.496 1.00 0.00 C ATOM 304 CD LYS A 20 1.336 -16.225 -13.380 1.00 0.00 C ATOM 305 CE LYS A 20 1.531 -17.429 -14.304 1.00 0.00 C ATOM 306 NZ LYS A 20 0.699 -17.292 -15.518 1.00 0.00 N ATOM 0 H LYS A 20 4.800 -14.454 -14.498 1.00 0.00 H new ATOM 0 HA LYS A 20 2.943 -15.639 -16.169 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.505 -13.249 -14.357 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.259 -14.297 -15.005 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.419 -15.732 -13.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.522 -14.620 -12.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.267 -16.571 -12.349 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.390 -15.739 -13.617 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.581 -17.514 -14.584 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.267 -18.346 -13.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.882 -18.092 -16.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.306 -17.285 -15.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.935 -16.402 -16.002 1.00 0.00 H new ATOM 320 N SER A 21 3.743 -12.480 -16.757 1.00 0.00 N ATOM 321 CA SER A 21 3.629 -11.405 -17.733 1.00 0.00 C ATOM 322 C SER A 21 4.213 -11.906 -19.032 1.00 0.00 C ATOM 323 O SER A 21 3.831 -11.460 -20.110 1.00 0.00 O ATOM 324 CB SER A 21 4.391 -10.130 -17.333 1.00 0.00 C ATOM 325 OG SER A 21 3.814 -9.563 -16.163 1.00 0.00 O ATOM 0 H SER A 21 4.392 -12.300 -15.991 1.00 0.00 H new ATOM 0 HA SER A 21 2.574 -11.140 -17.810 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.440 -10.365 -17.153 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.361 -9.408 -18.149 1.00 0.00 H new ATOM 0 HG SER A 21 4.012 -10.133 -15.391 1.00 0.00 H new ATOM 331 N CYS A 22 5.165 -12.853 -18.940 1.00 0.00 N ATOM 332 CA CYS A 22 5.785 -13.387 -20.137 1.00 0.00 C ATOM 333 C CYS A 22 4.761 -14.244 -20.838 1.00 0.00 C ATOM 334 O CYS A 22 4.674 -14.248 -22.062 1.00 0.00 O ATOM 335 CB CYS A 22 7.015 -14.265 -19.837 1.00 0.00 C ATOM 336 SG CYS A 22 8.044 -14.509 -21.319 1.00 0.00 S ATOM 0 H CYS A 22 5.507 -13.248 -18.064 1.00 0.00 H new ATOM 0 HA CYS A 22 6.122 -12.546 -20.744 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.612 -13.800 -19.052 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.688 -15.233 -19.458 1.00 0.00 H new ATOM 463 N GLN A 32 6.986 -24.124 -26.386 1.00 0.00 N ATOM 464 CA GLN A 32 8.412 -23.975 -26.164 1.00 0.00 C ATOM 465 C GLN A 32 8.680 -22.526 -25.870 1.00 0.00 C ATOM 466 O GLN A 32 9.479 -22.195 -25.003 1.00 0.00 O ATOM 467 CB GLN A 32 9.244 -24.363 -27.378 1.00 0.00 C ATOM 468 CG GLN A 32 10.745 -24.298 -27.103 1.00 0.00 C ATOM 469 CD GLN A 32 11.480 -24.795 -28.340 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.866 -25.238 -29.305 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.833 -24.718 -28.311 1.00 0.00 N ATOM 0 HA GLN A 32 8.692 -24.635 -25.343 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.978 -25.373 -27.689 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.001 -23.700 -28.208 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.044 -23.276 -26.869 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.999 -24.911 -26.238 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.305 -24.343 -27.488 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.379 -25.035 -29.112 1.00 0.00 H new ATOM 480 N SER A 33 8.012 -21.631 -26.607 1.00 0.00 N ATOM 481 CA SER A 33 8.215 -20.207 -26.392 1.00 0.00 C ATOM 482 C SER A 33 7.786 -19.892 -24.976 1.00 0.00 C ATOM 483 O SER A 33 8.443 -19.128 -24.275 1.00 0.00 O ATOM 484 CB SER A 33 7.392 -19.324 -27.341 1.00 0.00 C ATOM 485 OG SER A 33 7.789 -19.548 -28.687 1.00 0.00 O ATOM 0 H SER A 33 7.343 -21.866 -27.340 1.00 0.00 H new ATOM 0 HA SER A 33 9.267 -19.992 -26.579 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.331 -19.544 -27.226 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.530 -18.274 -27.083 1.00 0.00 H new ATOM 0 HG SER A 33 7.257 -18.981 -29.284 1.00 0.00 H new ATOM 491 N CYS A 34 6.657 -20.488 -24.535 1.00 0.00 N ATOM 492 CA CYS A 34 6.180 -20.237 -23.180 1.00 0.00 C ATOM 493 C CYS A 34 7.139 -20.916 -22.226 1.00 0.00 C ATOM 494 O CYS A 34 7.334 -20.465 -21.103 1.00 0.00 O ATOM 495 CB CYS A 34 4.762 -20.795 -22.910 1.00 0.00 C ATOM 496 SG CYS A 34 3.521 -19.465 -22.884 1.00 0.00 S ATOM 0 H CYS A 34 6.082 -21.125 -25.086 1.00 0.00 H new ATOM 0 HA CYS A 34 6.131 -19.157 -23.043 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.503 -21.522 -23.679 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.752 -21.323 -21.956 1.00 0.00 H new ATOM 0 HG CYS A 34 2.346 -19.972 -22.657 1.00 0.00 H new ATOM 501 N HIS A 35 7.751 -22.031 -22.672 1.00 0.00 N ATOM 502 CA HIS A 35 8.686 -22.742 -21.822 1.00 0.00 C ATOM 503 C HIS A 35 9.867 -21.842 -21.603 1.00 0.00 C ATOM 504 O HIS A 35 10.433 -21.807 -20.530 1.00 0.00 O ATOM 505 CB HIS A 35 9.199 -24.046 -22.433 1.00 0.00 C ATOM 506 CG HIS A 35 10.234 -24.725 -21.594 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.894 -25.243 -20.345 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.549 -24.940 -21.852 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.023 -25.756 -19.890 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.044 -25.600 -20.757 1.00 0.00 N ATOM 0 H HIS A 35 7.610 -22.440 -23.596 1.00 0.00 H new ATOM 0 HA HIS A 35 8.163 -23.002 -20.902 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.359 -24.725 -22.582 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.618 -23.838 -23.417 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.094 -24.650 -22.738 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.118 -26.245 -18.932 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.005 -25.914 -20.623 1.00 0.00 H new ATOM 518 N GLN A 36 10.259 -21.096 -22.652 1.00 0.00 N ATOM 519 CA GLN A 36 11.395 -20.200 -22.534 1.00 0.00 C ATOM 520 C GLN A 36 11.077 -19.208 -21.462 1.00 0.00 C ATOM 521 O GLN A 36 11.939 -18.811 -20.704 1.00 0.00 O ATOM 522 CB GLN A 36 11.680 -19.421 -23.813 1.00 0.00 C ATOM 523 CG GLN A 36 12.228 -20.307 -24.923 1.00 0.00 C ATOM 524 CD GLN A 36 13.721 -20.463 -24.710 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.515 -19.661 -25.188 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.118 -21.523 -23.970 1.00 0.00 N ATOM 0 H GLN A 36 9.809 -21.103 -23.567 1.00 0.00 H new ATOM 0 HA GLN A 36 12.274 -20.806 -22.313 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.763 -18.941 -24.155 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.395 -18.627 -23.600 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.738 -21.281 -24.909 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.027 -19.863 -25.898 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.425 -22.168 -23.590 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.110 -21.678 -23.792 1.00 0.00 H new ATOM 535 N CYS A 37 9.815 -18.789 -21.395 1.00 0.00 N ATOM 536 CA CYS A 37 9.413 -17.823 -20.383 1.00 0.00 C ATOM 537 C CYS A 37 9.621 -18.460 -19.047 1.00 0.00 C ATOM 538 O CYS A 37 10.064 -17.819 -18.099 1.00 0.00 O ATOM 539 CB CYS A 37 7.938 -17.432 -20.478 1.00 0.00 C ATOM 540 SG CYS A 37 7.612 -16.389 -21.934 1.00 0.00 S ATOM 0 H CYS A 37 9.068 -19.098 -22.018 1.00 0.00 H new ATOM 0 HA CYS A 37 10.007 -16.921 -20.531 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.325 -18.332 -20.530 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.644 -16.898 -19.574 1.00 0.00 H new ATOM 545 N HIS A 38 9.300 -19.741 -18.957 1.00 0.00 N ATOM 546 CA HIS A 38 9.443 -20.452 -17.707 1.00 0.00 C ATOM 547 C HIS A 38 10.906 -20.628 -17.447 1.00 0.00 C ATOM 548 O HIS A 38 11.364 -20.530 -16.318 1.00 0.00 O ATOM 549 CB HIS A 38 8.803 -21.830 -17.736 1.00 0.00 C ATOM 550 CG HIS A 38 8.828 -22.506 -16.424 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.708 -22.471 -15.599 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.830 -23.195 -15.835 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.072 -23.144 -14.531 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.340 -23.603 -14.621 1.00 0.00 N ATOM 0 H HIS A 38 8.942 -20.301 -19.730 1.00 0.00 H new ATOM 0 HA HIS A 38 8.944 -19.871 -16.932 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.770 -21.738 -18.071 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.321 -22.450 -18.468 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.814 -23.385 -16.237 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.431 -23.311 -13.678 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.838 -24.150 -13.919 1.00 0.00 H new ATOM 562 N VAL A 39 11.654 -20.902 -18.494 1.00 0.00 N ATOM 563 CA VAL A 39 13.072 -21.091 -18.352 1.00 0.00 C ATOM 564 C VAL A 39 13.667 -19.773 -17.926 1.00 0.00 C ATOM 565 O VAL A 39 14.587 -19.730 -17.112 1.00 0.00 O ATOM 566 CB VAL A 39 13.725 -21.515 -19.623 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.236 -21.439 -19.438 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.240 -22.922 -19.951 1.00 0.00 C ATOM 0 H VAL A 39 11.301 -20.997 -19.446 1.00 0.00 H new ATOM 0 HA VAL A 39 13.240 -21.881 -17.620 1.00 0.00 H new ATOM 0 HB VAL A 39 13.466 -20.866 -20.459 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.731 -21.746 -20.359 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.522 -20.415 -19.196 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.537 -22.101 -18.626 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.703 -23.259 -20.879 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.514 -23.599 -19.142 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.156 -22.915 -20.067 1.00 0.00 H new ATOM 578 N LYS A 40 13.145 -18.667 -18.481 1.00 0.00 N ATOM 579 CA LYS A 40 13.661 -17.363 -18.122 1.00 0.00 C ATOM 580 C LYS A 40 13.340 -17.163 -16.683 1.00 0.00 C ATOM 581 O LYS A 40 14.114 -16.596 -15.938 1.00 0.00 O ATOM 582 CB LYS A 40 13.033 -16.211 -18.919 1.00 0.00 C ATOM 583 CG LYS A 40 13.511 -16.179 -20.366 1.00 0.00 C ATOM 584 CD LYS A 40 12.418 -15.733 -21.330 1.00 0.00 C ATOM 585 CE LYS A 40 12.677 -14.344 -21.906 1.00 0.00 C ATOM 586 NZ LYS A 40 11.646 -14.000 -22.909 1.00 0.00 N ATOM 0 H LYS A 40 12.385 -18.661 -19.162 1.00 0.00 H new ATOM 0 HA LYS A 40 14.729 -17.346 -18.340 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.948 -16.308 -18.900 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.277 -15.264 -18.437 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.363 -15.504 -20.449 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.861 -17.171 -20.652 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.342 -16.452 -22.145 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.459 -15.735 -20.812 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.674 -13.605 -21.105 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.665 -14.313 -22.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.836 -13.052 -23.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.668 -14.696 -23.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.708 -14.010 -22.460 1.00 0.00 H new ATOM 600 N HIS A 41 12.156 -17.633 -16.274 1.00 0.00 N ATOM 601 CA HIS A 41 11.749 -17.508 -14.901 1.00 0.00 C ATOM 602 C HIS A 41 12.706 -18.312 -14.074 1.00 0.00 C ATOM 603 O HIS A 41 13.127 -17.890 -13.013 1.00 0.00 O ATOM 604 CB HIS A 41 10.357 -18.053 -14.650 1.00 0.00 C ATOM 605 CG HIS A 41 9.988 -18.101 -13.199 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.164 -19.277 -12.472 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.482 -17.126 -12.401 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.757 -18.968 -11.255 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.338 -17.691 -11.162 1.00 0.00 N ATOM 0 H HIS A 41 11.480 -18.097 -16.880 1.00 0.00 H new ATOM 0 HA HIS A 41 11.745 -16.449 -14.645 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.632 -17.436 -15.181 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.287 -19.057 -15.068 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.242 -16.112 -12.685 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.760 -19.661 -10.427 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.980 -17.231 -10.325 1.00 0.00 H new ATOM 617 N THR A 42 13.054 -19.506 -14.567 1.00 0.00 N ATOM 618 CA THR A 42 13.954 -20.363 -13.849 1.00 0.00 C ATOM 619 C THR A 42 15.275 -19.630 -13.675 1.00 0.00 C ATOM 620 O THR A 42 15.842 -19.609 -12.594 1.00 0.00 O ATOM 621 CB THR A 42 14.222 -21.663 -14.578 1.00 0.00 C ATOM 622 OG1 THR A 42 13.038 -22.454 -14.611 1.00 0.00 O ATOM 623 CG2 THR A 42 15.333 -22.408 -13.863 1.00 0.00 C ATOM 0 H THR A 42 12.720 -19.883 -15.454 1.00 0.00 H new ATOM 0 HA THR A 42 13.492 -20.606 -12.892 1.00 0.00 H new ATOM 0 HB THR A 42 14.526 -21.455 -15.604 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.344 -21.983 -15.119 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.534 -23.346 -14.380 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.236 -21.797 -13.857 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.029 -22.617 -12.837 1.00 0.00 H new ATOM 631 N ASP A 43 15.776 -19.013 -14.758 1.00 0.00 N ATOM 632 CA ASP A 43 17.050 -18.296 -14.675 1.00 0.00 C ATOM 633 C ASP A 43 16.834 -17.035 -13.850 1.00 0.00 C ATOM 634 O ASP A 43 17.727 -16.590 -13.132 1.00 0.00 O ATOM 635 CB ASP A 43 17.592 -17.869 -16.047 1.00 0.00 C ATOM 636 CG ASP A 43 18.083 -19.056 -16.862 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.284 -20.146 -16.260 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.261 -18.892 -18.096 1.00 0.00 O ATOM 0 H ASP A 43 15.330 -18.997 -15.675 1.00 0.00 H new ATOM 0 HA ASP A 43 17.775 -18.975 -14.226 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.810 -17.349 -16.600 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.409 -17.161 -15.909 1.00 0.00 H new ATOM 643 N CYS A 44 15.639 -16.450 -13.955 1.00 0.00 N ATOM 644 CA CYS A 44 15.341 -15.224 -13.215 1.00 0.00 C ATOM 645 C CYS A 44 15.328 -15.575 -11.775 1.00 0.00 C ATOM 646 O CYS A 44 15.781 -14.815 -10.933 1.00 0.00 O ATOM 647 CB CYS A 44 13.952 -14.623 -13.566 1.00 0.00 C ATOM 648 SG CYS A 44 13.727 -12.961 -12.840 1.00 0.00 S ATOM 0 H CYS A 44 14.875 -16.798 -14.534 1.00 0.00 H new ATOM 0 HA CYS A 44 16.096 -14.481 -13.474 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.845 -14.564 -14.649 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.167 -15.287 -13.204 1.00 0.00 H new ATOM 653 N VAL A 45 14.805 -16.744 -11.476 1.00 0.00 N ATOM 654 CA VAL A 45 14.720 -17.179 -10.124 1.00 0.00 C ATOM 655 C VAL A 45 16.085 -17.608 -9.685 1.00 0.00 C ATOM 656 O VAL A 45 16.489 -17.352 -8.585 1.00 0.00 O ATOM 657 CB VAL A 45 13.792 -18.345 -9.959 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.303 -19.220 -8.803 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.381 -17.804 -9.721 1.00 0.00 C ATOM 0 H VAL A 45 14.435 -17.402 -12.162 1.00 0.00 H new ATOM 0 HA VAL A 45 14.335 -16.352 -9.528 1.00 0.00 H new ATOM 0 HB VAL A 45 13.760 -18.973 -10.850 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.638 -20.073 -8.671 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.308 -19.576 -9.032 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.327 -18.633 -7.885 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.688 -18.636 -9.598 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.374 -17.190 -8.820 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.074 -17.200 -10.575 1.00 0.00 H new ATOM 669 N ASN A 46 16.800 -18.260 -10.556 1.00 0.00 N ATOM 670 CA ASN A 46 18.116 -18.740 -10.213 1.00 0.00 C ATOM 671 C ASN A 46 19.016 -17.562 -9.916 1.00 0.00 C ATOM 672 O ASN A 46 19.927 -17.662 -9.102 1.00 0.00 O ATOM 673 CB ASN A 46 18.749 -19.523 -11.331 1.00 0.00 C ATOM 674 CG ASN A 46 18.270 -20.960 -11.366 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.072 -21.588 -10.331 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.078 -21.499 -12.589 1.00 0.00 N ATOM 0 H ASN A 46 16.499 -18.473 -11.507 1.00 0.00 H new ATOM 0 HA ASN A 46 18.002 -19.393 -9.347 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.522 -19.043 -12.283 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.833 -19.506 -11.216 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.757 -22.463 -12.677 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.254 -20.942 -13.425 1.00 0.00 H new ATOM 683 N THR A 47 18.781 -16.439 -10.571 1.00 0.00 N ATOM 684 CA THR A 47 19.632 -15.285 -10.349 1.00 0.00 C ATOM 685 C THR A 47 19.031 -14.438 -9.253 1.00 0.00 C ATOM 686 O THR A 47 19.726 -14.013 -8.332 1.00 0.00 O ATOM 687 CB THR A 47 19.776 -14.413 -11.573 1.00 0.00 C ATOM 688 OG1 THR A 47 20.317 -15.173 -12.653 1.00 0.00 O ATOM 689 CG2 THR A 47 20.702 -13.239 -11.235 1.00 0.00 C ATOM 0 H THR A 47 18.027 -16.302 -11.245 1.00 0.00 H new ATOM 0 HA THR A 47 20.619 -15.666 -10.085 1.00 0.00 H new ATOM 0 HB THR A 47 18.800 -14.034 -11.875 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.625 -15.764 -13.016 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.815 -12.601 -12.111 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.272 -12.660 -10.417 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.678 -13.620 -10.936 1.00 0.00 H new ATOM 697 N GLY A 48 17.726 -14.181 -9.338 1.00 0.00 N ATOM 698 CA GLY A 48 17.080 -13.339 -8.349 1.00 0.00 C ATOM 699 C GLY A 48 16.987 -14.082 -7.024 1.00 0.00 C ATOM 700 O GLY A 48 17.193 -13.494 -5.964 1.00 0.00 O ATOM 0 H GLY A 48 17.111 -14.539 -10.069 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.644 -12.415 -8.220 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.083 -13.059 -8.691 1.00 0.00 H new ATOM 704 N CYS A 49 16.672 -15.395 -7.062 1.00 0.00 N ATOM 705 CA CYS A 49 16.524 -16.136 -5.812 1.00 0.00 C ATOM 706 C CYS A 49 16.971 -17.565 -6.043 1.00 0.00 C ATOM 707 O CYS A 49 16.169 -18.498 -6.051 1.00 0.00 O ATOM 708 CB CYS A 49 15.064 -16.172 -5.322 1.00 0.00 C ATOM 709 SG CYS A 49 13.899 -16.016 -6.711 1.00 0.00 S ATOM 0 H CYS A 49 16.522 -15.937 -7.913 1.00 0.00 H new ATOM 0 HA CYS A 49 17.128 -15.633 -5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.879 -17.106 -4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.896 -15.363 -4.611 1.00 0.00 H new ATOM 714 N PRO A 50 18.263 -17.731 -6.224 1.00 0.00 N ATOM 715 CA PRO A 50 18.867 -19.052 -6.450 1.00 0.00 C ATOM 716 C PRO A 50 18.398 -20.074 -5.452 1.00 0.00 C ATOM 717 O PRO A 50 18.428 -19.766 -4.227 1.00 0.00 O ATOM 718 CB PRO A 50 20.391 -18.805 -6.292 1.00 0.00 C ATOM 719 CG PRO A 50 20.513 -17.364 -5.803 1.00 0.00 C ATOM 720 CD PRO A 50 19.246 -16.672 -6.244 1.00 0.00 C ATOM 721 OXT PRO A 50 17.998 -21.188 -5.888 1.00 0.00 O ATOM 0 HA PRO A 50 18.592 -19.453 -7.425 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.831 -19.502 -5.579 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.913 -18.945 -7.238 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.622 -17.327 -4.719 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.392 -16.880 -6.229 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.976 -15.860 -5.569 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.350 -16.239 -7.239 1.00 0.00 H new