USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 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 Set 1.1: A 32 GLN : amide:sc= -0.239 X(o=-1.4,f=-1.6) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.15 K(o=-1.4,f=-2) 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=-0.00481 X(o=-0.0048,f=-0.0016) USER MOD Single : A 17 THR OG1 : rot -44:sc= 0.978 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0458) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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 36 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.015) USER MOD Single : A 38 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.0079) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.06 K(o=-3.1,f=-0.83) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.14 USER MOD Single : A 46 ASN : amide:sc= -2.12! C(o=-2.1!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 76:sc= 0.126 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.539 -18.627 3.377 1.00 0.00 N ATOM 54 CA ASP A 5 12.841 -17.271 3.704 1.00 0.00 C ATOM 55 C ASP A 5 11.533 -16.522 3.760 1.00 0.00 C ATOM 56 O ASP A 5 10.564 -16.982 4.358 1.00 0.00 O ATOM 57 CB ASP A 5 13.741 -16.598 2.669 1.00 0.00 C ATOM 58 CG ASP A 5 14.448 -15.374 3.233 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.240 -15.539 4.193 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.202 -14.255 2.704 1.00 0.00 O ATOM 0 HA ASP A 5 13.376 -17.257 4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.483 -17.313 2.315 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.143 -16.305 1.806 1.00 0.00 H new ATOM 65 N GLY A 6 11.494 -15.341 3.124 1.00 0.00 N ATOM 66 CA GLY A 6 10.286 -14.549 3.130 1.00 0.00 C ATOM 67 C GLY A 6 10.469 -13.444 2.126 1.00 0.00 C ATOM 68 O GLY A 6 9.511 -12.982 1.520 1.00 0.00 O ATOM 0 H GLY A 6 12.276 -14.932 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.423 -15.163 2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.101 -14.139 4.123 1.00 0.00 H new ATOM 72 N THR A 7 11.732 -12.993 1.937 1.00 0.00 N ATOM 73 CA THR A 7 11.995 -11.931 0.978 1.00 0.00 C ATOM 74 C THR A 7 12.496 -12.599 -0.258 1.00 0.00 C ATOM 75 O THR A 7 12.252 -12.151 -1.372 1.00 0.00 O ATOM 76 CB THR A 7 13.049 -10.949 1.443 1.00 0.00 C ATOM 77 OG1 THR A 7 12.557 -10.194 2.549 1.00 0.00 O ATOM 78 CG2 THR A 7 13.400 -10.014 0.279 1.00 0.00 C ATOM 0 H THR A 7 12.554 -13.346 2.428 1.00 0.00 H new ATOM 0 HA THR A 7 11.078 -11.361 0.830 1.00 0.00 H new ATOM 0 HB THR A 7 13.941 -11.487 1.763 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.245 -9.562 2.846 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.159 -9.301 0.601 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.784 -10.600 -0.556 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.507 -9.475 -0.037 1.00 0.00 H new ATOM 86 N TRP A 8 13.216 -13.696 -0.065 1.00 0.00 N ATOM 87 CA TRP A 8 13.749 -14.436 -1.164 1.00 0.00 C ATOM 88 C TRP A 8 12.576 -14.946 -2.000 1.00 0.00 C ATOM 89 O TRP A 8 12.650 -15.002 -3.222 1.00 0.00 O ATOM 90 CB TRP A 8 14.578 -15.643 -0.687 1.00 0.00 C ATOM 91 CG TRP A 8 14.348 -16.893 -1.489 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.078 -17.381 -2.524 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.261 -17.825 -1.289 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.528 -18.535 -2.979 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.408 -18.821 -2.228 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.228 -17.856 -0.403 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.535 -19.858 -2.304 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.336 -18.902 -0.472 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.490 -19.895 -1.416 1.00 0.00 C ATOM 0 H TRP A 8 13.436 -14.082 0.853 1.00 0.00 H new ATOM 0 HA TRP A 8 14.404 -13.785 -1.742 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.636 -15.385 -0.730 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.341 -15.844 0.358 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.967 -16.918 -2.927 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.885 -19.099 -3.751 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.111 -17.078 0.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.660 -20.634 -3.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.508 -18.945 0.220 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.782 -20.709 -1.457 1.00 0.00 H new ATOM 110 N VAL A 9 11.477 -15.325 -1.329 1.00 0.00 N ATOM 111 CA VAL A 9 10.318 -15.839 -2.043 1.00 0.00 C ATOM 112 C VAL A 9 9.678 -14.699 -2.799 1.00 0.00 C ATOM 113 O VAL A 9 9.003 -14.912 -3.802 1.00 0.00 O ATOM 114 CB VAL A 9 9.287 -16.431 -1.137 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.722 -15.317 -0.249 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.227 -17.091 -1.999 1.00 0.00 C ATOM 0 H VAL A 9 11.375 -15.284 -0.315 1.00 0.00 H new ATOM 0 HA VAL A 9 10.670 -16.630 -2.705 1.00 0.00 H new ATOM 0 HB VAL A 9 9.705 -17.193 -0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.967 -15.732 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.527 -14.878 0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.269 -14.548 -0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.461 -17.532 -1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.771 -16.345 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.686 -17.871 -2.606 1.00 0.00 H new ATOM 126 N LYS A 10 9.877 -13.461 -2.326 1.00 0.00 N ATOM 127 CA LYS A 10 9.286 -12.326 -3.011 1.00 0.00 C ATOM 128 C LYS A 10 9.907 -12.263 -4.381 1.00 0.00 C ATOM 129 O LYS A 10 9.329 -11.719 -5.308 1.00 0.00 O ATOM 130 CB LYS A 10 9.537 -10.978 -2.311 1.00 0.00 C ATOM 131 CG LYS A 10 8.785 -10.855 -0.988 1.00 0.00 C ATOM 132 CD LYS A 10 9.040 -9.516 -0.290 1.00 0.00 C ATOM 133 CE LYS A 10 8.283 -9.392 1.032 1.00 0.00 C ATOM 134 NZ LYS A 10 8.568 -8.087 1.669 1.00 0.00 N ATOM 0 H LYS A 10 10.426 -13.233 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 10 8.206 -12.475 -3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.605 -10.860 -2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.235 -10.167 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.716 -10.969 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.084 -11.668 -0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.108 -9.404 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.744 -8.702 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.212 -9.492 0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.573 -10.202 1.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.047 -8.017 2.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.588 -8.007 1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.270 -7.319 1.035 1.00 0.00 H new ATOM 148 N CYS A 11 11.120 -12.832 -4.518 1.00 0.00 N ATOM 149 CA CYS A 11 11.789 -12.830 -5.795 1.00 0.00 C ATOM 150 C CYS A 11 11.110 -13.864 -6.638 1.00 0.00 C ATOM 151 O CYS A 11 10.866 -13.655 -7.824 1.00 0.00 O ATOM 152 CB CYS A 11 13.286 -13.200 -5.697 1.00 0.00 C ATOM 153 SG CYS A 11 13.872 -14.035 -7.200 1.00 0.00 S ATOM 0 H CYS A 11 11.634 -13.287 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 11 11.734 -11.824 -6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.874 -12.297 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.445 -13.848 -4.835 1.00 0.00 H new ATOM 158 N ARG A 12 10.797 -15.015 -6.022 1.00 0.00 N ATOM 159 CA ARG A 12 10.146 -16.071 -6.733 1.00 0.00 C ATOM 160 C ARG A 12 8.876 -15.518 -7.290 1.00 0.00 C ATOM 161 O ARG A 12 8.537 -15.745 -8.443 1.00 0.00 O ATOM 162 CB ARG A 12 9.771 -17.237 -5.825 1.00 0.00 C ATOM 163 CG ARG A 12 10.975 -17.910 -5.216 1.00 0.00 C ATOM 164 CD ARG A 12 11.569 -18.967 -6.126 1.00 0.00 C ATOM 165 NE ARG A 12 12.657 -19.649 -5.393 1.00 0.00 N ATOM 166 CZ ARG A 12 13.092 -20.885 -5.796 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.508 -21.497 -6.866 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.104 -21.505 -5.122 1.00 0.00 N ATOM 0 H ARG A 12 10.992 -15.215 -5.041 1.00 0.00 H new ATOM 0 HA ARG A 12 10.829 -16.438 -7.499 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.119 -16.877 -5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.201 -17.969 -6.397 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.733 -17.159 -4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.691 -18.368 -4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.805 -19.684 -6.425 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.953 -18.511 -7.038 1.00 0.00 H new ATOM 0 HE ARG A 12 13.085 -19.198 -4.585 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.748 -21.035 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.831 -22.417 -7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.536 -21.049 -4.319 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.428 -22.425 -5.422 1.00 0.00 H new ATOM 182 N HIS A 13 8.157 -14.776 -6.462 1.00 0.00 N ATOM 183 CA HIS A 13 6.894 -14.199 -6.890 1.00 0.00 C ATOM 184 C HIS A 13 7.184 -13.076 -7.876 1.00 0.00 C ATOM 185 O HIS A 13 6.467 -12.899 -8.855 1.00 0.00 O ATOM 186 CB HIS A 13 6.089 -13.610 -5.726 1.00 0.00 C ATOM 187 CG HIS A 13 4.930 -12.774 -6.166 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.783 -13.380 -6.674 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.787 -11.421 -6.159 1.00 0.00 C ATOM 190 CE1 HIS A 13 2.981 -12.367 -6.959 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.539 -11.173 -6.667 1.00 0.00 N ATOM 0 H HIS A 13 8.423 -14.561 -5.501 1.00 0.00 H new ATOM 0 HA HIS A 13 6.304 -14.999 -7.338 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.723 -14.423 -5.099 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.750 -13.003 -5.107 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.509 -10.692 -5.822 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.992 -12.482 -7.378 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.111 -10.257 -6.800 1.00 0.00 H new ATOM 199 N ASP A 14 8.242 -12.301 -7.615 1.00 0.00 N ATOM 200 CA ASP A 14 8.576 -11.183 -8.499 1.00 0.00 C ATOM 201 C ASP A 14 8.820 -11.720 -9.898 1.00 0.00 C ATOM 202 O ASP A 14 8.230 -11.249 -10.856 1.00 0.00 O ATOM 203 CB ASP A 14 9.846 -10.429 -8.064 1.00 0.00 C ATOM 204 CG ASP A 14 10.005 -9.104 -8.797 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.102 -8.238 -8.657 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.033 -8.940 -9.506 1.00 0.00 O ATOM 0 H ASP A 14 8.867 -12.423 -6.819 1.00 0.00 H new ATOM 0 HA ASP A 14 7.737 -10.488 -8.460 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.809 -10.246 -6.990 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.720 -11.053 -8.251 1.00 0.00 H new ATOM 211 N CYS A 15 9.698 -12.724 -10.026 1.00 0.00 N ATOM 212 CA CYS A 15 9.992 -13.264 -11.348 1.00 0.00 C ATOM 213 C CYS A 15 8.791 -14.015 -11.811 1.00 0.00 C ATOM 214 O CYS A 15 8.558 -14.146 -13.000 1.00 0.00 O ATOM 215 CB CYS A 15 11.199 -14.239 -11.367 1.00 0.00 C ATOM 216 SG CYS A 15 12.769 -13.375 -11.015 1.00 0.00 S ATOM 0 H CYS A 15 10.200 -13.163 -9.254 1.00 0.00 H new ATOM 0 HA CYS A 15 10.246 -12.423 -11.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.043 -15.026 -10.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.260 -14.723 -12.341 1.00 0.00 H new ATOM 221 N PHE A 16 8.000 -14.531 -10.868 1.00 0.00 N ATOM 222 CA PHE A 16 6.825 -15.280 -11.238 1.00 0.00 C ATOM 223 C PHE A 16 5.909 -14.368 -11.997 1.00 0.00 C ATOM 224 O PHE A 16 5.419 -14.717 -13.053 1.00 0.00 O ATOM 225 CB PHE A 16 6.061 -15.811 -10.053 1.00 0.00 C ATOM 226 CG PHE A 16 4.880 -16.605 -10.427 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.018 -17.739 -11.195 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.627 -16.228 -10.007 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.919 -18.482 -11.534 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.528 -16.974 -10.351 1.00 0.00 C ATOM 231 CZ PHE A 16 2.676 -18.100 -11.111 1.00 0.00 C ATOM 0 H PHE A 16 8.157 -14.440 -9.864 1.00 0.00 H new ATOM 0 HA PHE A 16 7.159 -16.133 -11.829 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.726 -16.426 -9.447 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.745 -14.975 -9.430 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.998 -18.044 -11.532 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.507 -15.341 -9.403 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.034 -19.371 -12.136 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.545 -16.671 -10.021 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.811 -18.689 -11.378 1.00 0.00 H new ATOM 241 N THR A 17 5.664 -13.173 -11.456 1.00 0.00 N ATOM 242 CA THR A 17 4.771 -12.241 -12.127 1.00 0.00 C ATOM 243 C THR A 17 5.386 -11.889 -13.455 1.00 0.00 C ATOM 244 O THR A 17 4.689 -11.745 -14.452 1.00 0.00 O ATOM 245 CB THR A 17 4.550 -10.964 -11.361 1.00 0.00 C ATOM 246 OG1 THR A 17 5.793 -10.310 -11.115 1.00 0.00 O ATOM 247 CG2 THR A 17 3.863 -11.305 -10.040 1.00 0.00 C ATOM 0 H THR A 17 6.062 -12.838 -10.578 1.00 0.00 H new ATOM 0 HA THR A 17 3.802 -12.730 -12.224 1.00 0.00 H new ATOM 0 HB THR A 17 3.923 -10.289 -11.943 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.458 -10.969 -10.825 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.695 -10.391 -9.471 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.907 -11.788 -10.241 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.496 -11.980 -9.464 1.00 0.00 H new ATOM 255 N LYS A 18 6.719 -11.738 -13.484 1.00 0.00 N ATOM 256 CA LYS A 18 7.390 -11.406 -14.730 1.00 0.00 C ATOM 257 C LYS A 18 7.205 -12.568 -15.667 1.00 0.00 C ATOM 258 O LYS A 18 7.145 -12.401 -16.883 1.00 0.00 O ATOM 259 CB LYS A 18 8.904 -11.174 -14.570 1.00 0.00 C ATOM 260 CG LYS A 18 9.237 -9.758 -14.111 1.00 0.00 C ATOM 261 CD LYS A 18 8.171 -9.178 -13.191 1.00 0.00 C ATOM 262 CE LYS A 18 8.696 -8.035 -12.336 1.00 0.00 C ATOM 263 NZ LYS A 18 9.167 -6.922 -13.192 1.00 0.00 N ATOM 0 H LYS A 18 7.333 -11.839 -12.676 1.00 0.00 H new ATOM 0 HA LYS A 18 6.955 -10.477 -15.099 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.303 -11.888 -13.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.400 -11.369 -15.521 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.196 -9.763 -13.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.350 -9.114 -14.983 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.333 -8.823 -13.791 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.788 -9.966 -12.542 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.910 -7.681 -11.669 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.513 -8.389 -11.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.395 -6.100 -12.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.017 -7.220 -13.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.420 -6.664 -13.868 1.00 0.00 H new ATOM 277 N TYR A 19 7.112 -13.777 -15.101 1.00 0.00 N ATOM 278 CA TYR A 19 6.951 -14.951 -15.910 1.00 0.00 C ATOM 279 C TYR A 19 5.542 -14.977 -16.417 1.00 0.00 C ATOM 280 O TYR A 19 5.301 -15.173 -17.602 1.00 0.00 O ATOM 281 CB TYR A 19 7.193 -16.232 -15.138 1.00 0.00 C ATOM 282 CG TYR A 19 6.475 -17.395 -15.688 1.00 0.00 C ATOM 283 CD1 TYR A 19 6.888 -17.981 -16.860 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.379 -17.899 -15.037 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.214 -19.058 -17.371 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.705 -18.976 -15.547 1.00 0.00 C ATOM 287 CZ TYR A 19 5.123 -19.555 -16.715 1.00 0.00 C ATOM 288 OH TYR A 19 4.430 -20.665 -17.239 1.00 0.00 O ATOM 0 H TYR A 19 7.147 -13.949 -14.096 1.00 0.00 H new ATOM 0 HA TYR A 19 7.684 -14.902 -16.715 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.262 -16.446 -15.130 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.890 -16.085 -14.101 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.749 -17.590 -17.381 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.045 -17.444 -14.116 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.545 -19.515 -18.292 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.843 -19.369 -15.028 1.00 0.00 H new ATOM 0 HH TYR A 19 3.681 -20.891 -16.649 1.00 0.00 H new ATOM 298 N LYS A 20 4.580 -14.795 -15.511 1.00 0.00 N ATOM 299 CA LYS A 20 3.196 -14.809 -15.905 1.00 0.00 C ATOM 300 C LYS A 20 3.020 -13.743 -16.932 1.00 0.00 C ATOM 301 O LYS A 20 2.284 -13.907 -17.894 1.00 0.00 O ATOM 302 CB LYS A 20 2.251 -14.508 -14.752 1.00 0.00 C ATOM 303 CG LYS A 20 2.400 -15.501 -13.622 1.00 0.00 C ATOM 304 CD LYS A 20 1.927 -16.908 -14.005 1.00 0.00 C ATOM 305 CE LYS A 20 0.494 -17.185 -13.558 1.00 0.00 C ATOM 306 NZ LYS A 20 0.093 -18.558 -13.939 1.00 0.00 N ATOM 0 H LYS A 20 4.743 -14.639 -14.516 1.00 0.00 H new ATOM 0 HA LYS A 20 2.956 -15.806 -16.275 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.444 -13.502 -14.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.223 -14.522 -15.113 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.446 -15.544 -13.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.831 -15.153 -12.760 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.997 -17.030 -15.086 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.593 -17.646 -13.558 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.412 -17.062 -12.478 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.182 -16.462 -14.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.884 -18.733 -13.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.152 -18.663 -14.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.729 -19.244 -13.484 1.00 0.00 H new ATOM 320 N SER A 21 3.709 -12.621 -16.737 1.00 0.00 N ATOM 321 CA SER A 21 3.609 -11.521 -17.683 1.00 0.00 C ATOM 322 C SER A 21 4.168 -12.010 -19.004 1.00 0.00 C ATOM 323 O SER A 21 3.697 -11.630 -20.068 1.00 0.00 O ATOM 324 CB SER A 21 4.411 -10.273 -17.260 1.00 0.00 C ATOM 325 OG SER A 21 4.230 -9.227 -18.209 1.00 0.00 O ATOM 0 H SER A 21 4.331 -12.454 -15.946 1.00 0.00 H new ATOM 0 HA SER A 21 2.561 -11.226 -17.741 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.086 -9.940 -16.274 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.469 -10.522 -17.180 1.00 0.00 H new ATOM 0 HG SER A 21 4.742 -8.440 -17.930 1.00 0.00 H new ATOM 331 N CYS A 22 5.204 -12.869 -18.936 1.00 0.00 N ATOM 332 CA CYS A 22 5.818 -13.389 -20.149 1.00 0.00 C ATOM 333 C CYS A 22 4.803 -14.268 -20.842 1.00 0.00 C ATOM 334 O CYS A 22 4.695 -14.264 -22.063 1.00 0.00 O ATOM 335 CB CYS A 22 7.068 -14.244 -19.867 1.00 0.00 C ATOM 336 SG CYS A 22 8.013 -14.582 -21.388 1.00 0.00 S ATOM 0 H CYS A 22 5.619 -13.205 -18.067 1.00 0.00 H new ATOM 0 HA CYS A 22 6.126 -12.539 -20.757 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.706 -13.729 -19.149 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.768 -15.186 -19.408 1.00 0.00 H new ATOM 463 N GLN A 32 7.083 -24.023 -26.672 1.00 0.00 N ATOM 464 CA GLN A 32 8.495 -23.895 -26.382 1.00 0.00 C ATOM 465 C GLN A 32 8.758 -22.461 -26.012 1.00 0.00 C ATOM 466 O GLN A 32 9.508 -22.177 -25.088 1.00 0.00 O ATOM 467 CB GLN A 32 9.372 -24.232 -27.580 1.00 0.00 C ATOM 468 CG GLN A 32 10.861 -24.250 -27.237 1.00 0.00 C ATOM 469 CD GLN A 32 11.113 -25.386 -26.259 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.699 -26.518 -26.484 1.00 0.00 O ATOM 471 NE2 GLN A 32 11.815 -25.078 -25.143 1.00 0.00 N ATOM 0 HA GLN A 32 8.738 -24.592 -25.580 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.083 -25.206 -27.974 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.195 -23.503 -28.371 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.457 -24.387 -28.139 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.161 -23.298 -26.799 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.142 -24.123 -24.993 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.017 -25.801 -24.452 1.00 0.00 H new ATOM 480 N SER A 33 8.137 -21.530 -26.748 1.00 0.00 N ATOM 481 CA SER A 33 8.337 -20.118 -26.463 1.00 0.00 C ATOM 482 C SER A 33 7.811 -19.849 -25.070 1.00 0.00 C ATOM 483 O SER A 33 8.414 -19.106 -24.302 1.00 0.00 O ATOM 484 CB SER A 33 7.593 -19.191 -27.434 1.00 0.00 C ATOM 485 OG SER A 33 8.077 -19.379 -28.757 1.00 0.00 O ATOM 0 H SER A 33 7.508 -21.729 -27.526 1.00 0.00 H new ATOM 0 HA SER A 33 9.402 -19.910 -26.564 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.523 -19.396 -27.397 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.729 -18.152 -27.133 1.00 0.00 H new ATOM 0 HG SER A 33 7.595 -18.785 -29.369 1.00 0.00 H new ATOM 491 N CYS A 34 6.656 -20.460 -24.726 1.00 0.00 N ATOM 492 CA CYS A 34 6.086 -20.250 -23.400 1.00 0.00 C ATOM 493 C CYS A 34 6.996 -20.928 -22.402 1.00 0.00 C ATOM 494 O CYS A 34 7.141 -20.476 -21.272 1.00 0.00 O ATOM 495 CB CYS A 34 4.669 -20.848 -23.236 1.00 0.00 C ATOM 496 SG CYS A 34 3.403 -19.543 -23.176 1.00 0.00 S ATOM 0 H CYS A 34 6.123 -21.081 -25.334 1.00 0.00 H new ATOM 0 HA CYS A 34 6.002 -19.175 -23.243 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.459 -21.523 -24.065 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.626 -21.442 -22.323 1.00 0.00 H new ATOM 0 HG CYS A 34 2.229 -20.084 -23.040 1.00 0.00 H new ATOM 501 N HIS A 35 7.626 -22.044 -22.817 1.00 0.00 N ATOM 502 CA HIS A 35 8.518 -22.756 -21.924 1.00 0.00 C ATOM 503 C HIS A 35 9.694 -21.862 -21.654 1.00 0.00 C ATOM 504 O HIS A 35 10.220 -21.835 -20.557 1.00 0.00 O ATOM 505 CB HIS A 35 9.047 -24.064 -22.510 1.00 0.00 C ATOM 506 CG HIS A 35 10.047 -24.743 -21.632 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.658 -25.260 -20.397 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.370 -24.961 -21.839 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.769 -25.773 -19.898 1.00 0.00 C ATOM 510 NE2 HIS A 35 11.822 -25.621 -20.726 1.00 0.00 N ATOM 0 H HIS A 35 7.528 -22.453 -23.746 1.00 0.00 H new ATOM 0 HA HIS A 35 7.955 -23.009 -21.025 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.210 -24.740 -22.686 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.503 -23.862 -23.479 1.00 0.00 H new ATOM 0 HD2 HIS A 35 11.949 -24.673 -22.704 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.827 -26.259 -18.935 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.777 -25.938 -20.556 1.00 0.00 H new ATOM 518 N GLN A 36 10.127 -21.109 -22.682 1.00 0.00 N ATOM 519 CA GLN A 36 11.264 -20.218 -22.517 1.00 0.00 C ATOM 520 C GLN A 36 10.922 -19.236 -21.443 1.00 0.00 C ATOM 521 O GLN A 36 11.766 -18.840 -20.668 1.00 0.00 O ATOM 522 CB GLN A 36 11.593 -19.427 -23.775 1.00 0.00 C ATOM 523 CG GLN A 36 12.186 -20.299 -24.871 1.00 0.00 C ATOM 524 CD GLN A 36 13.665 -20.473 -24.593 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.481 -19.640 -24.972 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.025 -21.580 -23.907 1.00 0.00 N ATOM 0 H GLN A 36 9.710 -21.106 -23.613 1.00 0.00 H new ATOM 0 HA GLN A 36 12.131 -20.833 -22.275 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.687 -18.948 -24.146 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.296 -18.632 -23.527 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.688 -21.268 -24.896 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.035 -19.837 -25.847 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.315 -22.249 -23.609 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.007 -21.747 -23.687 1.00 0.00 H new ATOM 535 N CYS A 37 9.656 -18.825 -21.393 1.00 0.00 N ATOM 536 CA CYS A 37 9.236 -17.866 -20.381 1.00 0.00 C ATOM 537 C CYS A 37 9.437 -18.505 -19.041 1.00 0.00 C ATOM 538 O CYS A 37 9.876 -17.864 -18.089 1.00 0.00 O ATOM 539 CB CYS A 37 7.756 -17.485 -20.487 1.00 0.00 C ATOM 540 SG CYS A 37 7.432 -16.444 -21.947 1.00 0.00 S ATOM 0 H CYS A 37 8.920 -19.134 -22.028 1.00 0.00 H new ATOM 0 HA CYS A 37 9.825 -16.960 -20.522 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.150 -18.390 -20.543 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.452 -16.953 -19.586 1.00 0.00 H new ATOM 545 N HIS A 38 9.119 -19.789 -18.955 1.00 0.00 N ATOM 546 CA HIS A 38 9.257 -20.503 -17.702 1.00 0.00 C ATOM 547 C HIS A 38 10.719 -20.686 -17.439 1.00 0.00 C ATOM 548 O HIS A 38 11.177 -20.594 -16.309 1.00 0.00 O ATOM 549 CB HIS A 38 8.608 -21.878 -17.730 1.00 0.00 C ATOM 550 CG HIS A 38 8.636 -22.559 -16.419 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.515 -22.534 -15.593 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.641 -23.246 -15.831 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.882 -23.210 -14.527 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.153 -23.660 -14.619 1.00 0.00 N ATOM 0 H HIS A 38 8.768 -20.349 -19.731 1.00 0.00 H new ATOM 0 HA HIS A 38 8.759 -19.919 -16.928 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.574 -21.778 -18.059 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.118 -22.499 -18.466 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.626 -23.431 -16.234 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.241 -23.386 -13.675 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.655 -24.205 -13.918 1.00 0.00 H new ATOM 562 N VAL A 39 11.468 -20.962 -18.487 1.00 0.00 N ATOM 563 CA VAL A 39 12.886 -21.158 -18.342 1.00 0.00 C ATOM 564 C VAL A 39 13.485 -19.848 -17.908 1.00 0.00 C ATOM 565 O VAL A 39 14.411 -19.812 -17.100 1.00 0.00 O ATOM 566 CB VAL A 39 13.540 -21.578 -19.611 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.051 -21.505 -19.422 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.054 -22.983 -19.944 1.00 0.00 C ATOM 0 H VAL A 39 11.117 -21.054 -19.440 1.00 0.00 H new ATOM 0 HA VAL A 39 13.048 -21.952 -17.613 1.00 0.00 H new ATOM 0 HB VAL A 39 13.284 -20.926 -20.446 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.548 -21.810 -20.343 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.338 -20.483 -19.176 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.349 -22.170 -18.612 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.518 -23.318 -20.872 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.325 -23.663 -19.136 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.970 -22.975 -20.062 1.00 0.00 H new ATOM 578 N LYS A 40 12.960 -18.738 -18.449 1.00 0.00 N ATOM 579 CA LYS A 40 13.479 -17.437 -18.082 1.00 0.00 C ATOM 580 C LYS A 40 13.179 -17.254 -16.637 1.00 0.00 C ATOM 581 O LYS A 40 13.958 -16.687 -15.901 1.00 0.00 O ATOM 582 CB LYS A 40 12.838 -16.277 -18.858 1.00 0.00 C ATOM 583 CG LYS A 40 13.332 -16.198 -20.300 1.00 0.00 C ATOM 584 CD LYS A 40 12.228 -15.795 -21.273 1.00 0.00 C ATOM 585 CE LYS A 40 12.538 -14.492 -22.002 1.00 0.00 C ATOM 586 NZ LYS A 40 13.570 -14.715 -23.040 1.00 0.00 N ATOM 0 H LYS A 40 12.196 -18.725 -19.124 1.00 0.00 H new ATOM 0 HA LYS A 40 14.544 -17.415 -18.314 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.754 -16.396 -18.854 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.058 -15.338 -18.350 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.148 -15.478 -20.362 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.737 -17.166 -20.596 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.084 -16.591 -22.004 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.290 -15.689 -20.729 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.630 -14.100 -22.461 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.885 -13.743 -21.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.771 -13.819 -23.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.440 -15.069 -22.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.225 -15.414 -23.728 1.00 0.00 H new ATOM 600 N HIS A 41 12.007 -17.742 -16.213 1.00 0.00 N ATOM 601 CA HIS A 41 11.621 -17.633 -14.830 1.00 0.00 C ATOM 602 C HIS A 41 12.597 -18.434 -14.027 1.00 0.00 C ATOM 603 O HIS A 41 13.033 -18.017 -12.971 1.00 0.00 O ATOM 604 CB HIS A 41 10.237 -18.193 -14.561 1.00 0.00 C ATOM 605 CG HIS A 41 9.877 -18.221 -13.104 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.041 -19.391 -12.368 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.385 -17.233 -12.314 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.643 -19.067 -11.153 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.240 -17.784 -11.070 1.00 0.00 N ATOM 0 H HIS A 41 11.326 -18.209 -16.812 1.00 0.00 H new ATOM 0 HA HIS A 41 11.612 -16.576 -14.564 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.501 -17.595 -15.098 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.179 -19.205 -14.961 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.155 -16.219 -12.607 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.640 -19.753 -10.319 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.892 -17.312 -10.236 1.00 0.00 H new ATOM 617 N THR A 42 12.945 -19.620 -14.536 1.00 0.00 N ATOM 618 CA THR A 42 13.864 -20.476 -13.841 1.00 0.00 C ATOM 619 C THR A 42 15.183 -19.733 -13.683 1.00 0.00 C ATOM 620 O THR A 42 15.764 -19.712 -12.610 1.00 0.00 O ATOM 621 CB THR A 42 14.129 -21.767 -14.586 1.00 0.00 C ATOM 622 OG1 THR A 42 12.948 -22.564 -14.614 1.00 0.00 O ATOM 623 CG2 THR A 42 15.250 -22.515 -13.891 1.00 0.00 C ATOM 0 H THR A 42 12.598 -19.992 -15.420 1.00 0.00 H new ATOM 0 HA THR A 42 13.421 -20.732 -12.878 1.00 0.00 H new ATOM 0 HB THR A 42 14.421 -21.547 -15.613 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.255 -22.104 -15.132 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.448 -23.447 -14.420 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.150 -21.901 -13.888 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.958 -22.736 -12.864 1.00 0.00 H new ATOM 631 N ASP A 43 15.665 -19.107 -14.770 1.00 0.00 N ATOM 632 CA ASP A 43 16.935 -18.381 -14.702 1.00 0.00 C ATOM 633 C ASP A 43 16.723 -17.121 -13.874 1.00 0.00 C ATOM 634 O ASP A 43 17.622 -16.671 -13.167 1.00 0.00 O ATOM 635 CB ASP A 43 17.458 -17.950 -16.082 1.00 0.00 C ATOM 636 CG ASP A 43 17.946 -19.135 -16.903 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.152 -20.225 -16.305 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.120 -18.965 -18.137 1.00 0.00 O ATOM 0 H ASP A 43 15.206 -19.090 -15.681 1.00 0.00 H new ATOM 0 HA ASP A 43 17.669 -19.055 -14.261 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.666 -17.435 -16.625 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.273 -17.237 -15.954 1.00 0.00 H new ATOM 643 N CYS A 44 15.523 -16.543 -13.963 1.00 0.00 N ATOM 644 CA CYS A 44 15.227 -15.318 -13.221 1.00 0.00 C ATOM 645 C CYS A 44 15.233 -15.665 -11.780 1.00 0.00 C ATOM 646 O CYS A 44 15.684 -14.900 -10.945 1.00 0.00 O ATOM 647 CB CYS A 44 13.831 -14.724 -13.555 1.00 0.00 C ATOM 648 SG CYS A 44 13.613 -13.054 -12.841 1.00 0.00 S ATOM 0 H CYS A 44 14.753 -16.897 -14.531 1.00 0.00 H new ATOM 0 HA CYS A 44 15.975 -14.573 -13.491 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.706 -14.676 -14.637 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.054 -15.386 -13.174 1.00 0.00 H new ATOM 653 N VAL A 45 14.725 -16.838 -11.472 1.00 0.00 N ATOM 654 CA VAL A 45 14.659 -17.269 -10.118 1.00 0.00 C ATOM 655 C VAL A 45 16.029 -17.701 -9.696 1.00 0.00 C ATOM 656 O VAL A 45 16.450 -17.446 -8.600 1.00 0.00 O ATOM 657 CB VAL A 45 13.728 -18.432 -9.937 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.262 -19.320 -8.800 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.326 -17.883 -9.659 1.00 0.00 C ATOM 0 H VAL A 45 14.354 -17.502 -12.152 1.00 0.00 H new ATOM 0 HA VAL A 45 14.287 -16.439 -9.518 1.00 0.00 H new ATOM 0 HB VAL A 45 13.670 -19.053 -10.831 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.594 -20.170 -8.658 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.258 -19.680 -9.057 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.313 -18.740 -7.878 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.631 -18.712 -9.524 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.346 -17.275 -8.755 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.001 -17.271 -10.501 1.00 0.00 H new ATOM 669 N ASN A 46 16.732 -18.357 -10.579 1.00 0.00 N ATOM 670 CA ASN A 46 18.053 -18.842 -10.255 1.00 0.00 C ATOM 671 C ASN A 46 18.958 -17.668 -9.948 1.00 0.00 C ATOM 672 O ASN A 46 19.866 -17.777 -9.131 1.00 0.00 O ATOM 673 CB ASN A 46 18.676 -19.609 -11.392 1.00 0.00 C ATOM 674 CG ASN A 46 18.211 -21.050 -11.434 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.037 -21.689 -10.402 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.002 -21.577 -12.659 1.00 0.00 N ATOM 0 H ASN A 46 16.417 -18.569 -11.526 1.00 0.00 H new ATOM 0 HA ASN A 46 17.946 -19.507 -9.398 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.429 -19.122 -12.335 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.761 -19.582 -11.294 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.687 -22.543 -12.752 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.159 -21.010 -13.492 1.00 0.00 H new ATOM 683 N THR A 47 18.733 -16.539 -10.601 1.00 0.00 N ATOM 684 CA THR A 47 19.595 -15.391 -10.368 1.00 0.00 C ATOM 685 C THR A 47 18.968 -14.513 -9.311 1.00 0.00 C ATOM 686 O THR A 47 19.646 -14.045 -8.398 1.00 0.00 O ATOM 687 CB THR A 47 19.796 -14.544 -11.602 1.00 0.00 C ATOM 688 OG1 THR A 47 20.374 -15.331 -12.642 1.00 0.00 O ATOM 689 CG2 THR A 47 20.719 -13.373 -11.249 1.00 0.00 C ATOM 0 H THR A 47 17.984 -16.393 -11.278 1.00 0.00 H new ATOM 0 HA THR A 47 20.565 -15.782 -10.060 1.00 0.00 H new ATOM 0 HB THR A 47 18.837 -14.162 -11.951 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.687 -15.910 -13.034 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.873 -12.752 -12.132 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.263 -12.775 -10.460 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.679 -13.757 -10.904 1.00 0.00 H new ATOM 697 N GLY A 48 17.663 -14.280 -9.420 1.00 0.00 N ATOM 698 CA GLY A 48 16.994 -13.415 -8.468 1.00 0.00 C ATOM 699 C GLY A 48 16.908 -14.110 -7.121 1.00 0.00 C ATOM 700 O GLY A 48 17.095 -13.480 -6.081 1.00 0.00 O ATOM 0 H GLY A 48 17.062 -14.672 -10.145 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.538 -12.476 -8.370 1.00 0.00 H new ATOM 0 HA3 GLY A 48 15.994 -13.168 -8.826 1.00 0.00 H new ATOM 704 N CYS A 49 16.620 -15.429 -7.114 1.00 0.00 N ATOM 705 CA CYS A 49 16.484 -16.126 -5.844 1.00 0.00 C ATOM 706 C CYS A 49 16.909 -17.568 -6.039 1.00 0.00 C ATOM 707 O CYS A 49 16.095 -18.491 -5.998 1.00 0.00 O ATOM 708 CB CYS A 49 15.033 -16.126 -5.330 1.00 0.00 C ATOM 709 SG CYS A 49 13.847 -15.997 -6.704 1.00 0.00 S ATOM 0 H CYS A 49 16.484 -16.003 -7.946 1.00 0.00 H new ATOM 0 HA CYS A 49 17.106 -15.609 -5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.844 -17.040 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.888 -15.293 -4.642 1.00 0.00 H new ATOM 714 N PRO A 50 18.196 -17.757 -6.247 1.00 0.00 N ATOM 715 CA PRO A 50 18.779 -19.089 -6.448 1.00 0.00 C ATOM 716 C PRO A 50 18.286 -20.090 -5.440 1.00 0.00 C ATOM 717 O PRO A 50 17.849 -21.194 -5.866 1.00 0.00 O ATOM 718 CB PRO A 50 20.308 -18.865 -6.280 1.00 0.00 C ATOM 719 CG PRO A 50 20.456 -17.400 -5.867 1.00 0.00 C ATOM 720 CD PRO A 50 19.190 -16.711 -6.322 1.00 0.00 C ATOM 721 OXT PRO A 50 18.334 -19.775 -4.219 1.00 0.00 O ATOM 0 HA PRO A 50 18.504 -19.499 -7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.723 -19.531 -5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.840 -19.068 -7.209 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.584 -17.309 -4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.334 -16.950 -6.331 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.937 -15.869 -5.678 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.287 -16.320 -7.335 1.00 0.00 H new