USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -89:sc= -0.375 USER MOD Set 1.2: A 30 CYS SG : rot 56:sc= -1.89 USER MOD Single : A 4 GLN : amide:sc=-0.00137 X(o=-0.0014,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot -80:sc= -0.72 USER MOD Single : A 11 THR OG1 : rot 148:sc= 1.11 USER MOD Single : A 13 HIS : no HD1:sc= -0.403 K(o=-0.4,f=-3.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.14 K(o=-3.1,f=-6.1!) USER MOD Single : A 24 THR OG1 : rot 72:sc= 2.02 USER MOD Single : A 28 MET CE :methyl -167:sc= 0 (180deg=-0.156) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 5.052 2.151 -2.924 1.00 10.00 N ATOM 31 CA ALA A 3 5.240 2.361 -4.353 1.00 10.00 C ATOM 32 C ALA A 3 4.212 3.303 -4.993 1.00 10.00 C ATOM 33 O ALA A 3 4.614 4.233 -5.682 1.00 10.00 O ATOM 34 CB ALA A 3 5.190 1.018 -5.065 1.00 10.00 C ATOM 0 HA ALA A 3 6.211 2.843 -4.465 1.00 10.00 H new ATOM 0 HB1 ALA A 3 5.330 1.168 -6.135 1.00 10.00 H new ATOM 0 HB2 ALA A 3 5.982 0.374 -4.682 1.00 10.00 H new ATOM 0 HB3 ALA A 3 4.222 0.548 -4.888 1.00 10.00 H new ATOM 40 N GLN A 4 2.910 3.102 -4.744 1.00 10.00 N ATOM 41 CA GLN A 4 1.833 3.993 -5.198 1.00 10.00 C ATOM 42 C GLN A 4 2.146 5.479 -4.925 1.00 10.00 C ATOM 43 O GLN A 4 1.730 6.364 -5.664 1.00 10.00 O ATOM 44 CB GLN A 4 0.502 3.574 -4.532 1.00 10.00 C ATOM 45 CG GLN A 4 0.310 4.219 -3.146 1.00 10.00 C ATOM 46 CD GLN A 4 -0.821 3.631 -2.324 1.00 10.00 C ATOM 47 OE1 GLN A 4 -0.827 2.489 -1.900 1.00 10.00 O ATOM 48 NE2 GLN A 4 -1.802 4.438 -1.998 1.00 10.00 N ATOM 0 H GLN A 4 2.570 2.301 -4.212 1.00 10.00 H new ATOM 0 HA GLN A 4 1.745 3.892 -6.280 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -0.329 3.855 -5.179 1.00 10.00 H new ATOM 0 HB3 GLN A 4 0.475 2.489 -4.432 1.00 10.00 H new ATOM 0 HG2 GLN A 4 1.238 4.122 -2.583 1.00 10.00 H new ATOM 0 HG3 GLN A 4 0.128 5.285 -3.279 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -1.810 5.397 -2.345 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -2.557 4.107 -1.397 1.00 10.00 H new ATOM 57 N PHE A 5 2.856 5.736 -3.820 1.00 10.00 N ATOM 58 CA PHE A 5 3.288 7.044 -3.359 1.00 10.00 C ATOM 59 C PHE A 5 4.680 7.361 -3.887 1.00 10.00 C ATOM 60 O PHE A 5 4.900 8.484 -4.290 1.00 10.00 O ATOM 61 CB PHE A 5 3.358 7.022 -1.844 1.00 10.00 C ATOM 62 CG PHE A 5 3.528 8.401 -1.296 1.00 10.00 C ATOM 63 CD1 PHE A 5 2.438 9.282 -1.338 1.00 10.00 C ATOM 64 CD2 PHE A 5 4.773 8.811 -0.786 1.00 10.00 C ATOM 65 CE1 PHE A 5 2.583 10.577 -0.829 1.00 10.00 C ATOM 66 CE2 PHE A 5 4.912 10.105 -0.268 1.00 10.00 C ATOM 67 CZ PHE A 5 3.821 10.980 -0.299 1.00 10.00 C ATOM 0 H PHE A 5 3.157 4.989 -3.194 1.00 10.00 H new ATOM 0 HA PHE A 5 2.583 7.795 -3.715 1.00 10.00 H new ATOM 0 HB2 PHE A 5 2.449 6.576 -1.441 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.190 6.394 -1.524 1.00 10.00 H new ATOM 0 HD1 PHE A 5 1.496 8.964 -1.759 1.00 10.00 H new ATOM 0 HD2 PHE A 5 5.614 8.134 -0.794 1.00 10.00 H new ATOM 0 HE1 PHE A 5 1.749 11.263 -0.843 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.854 10.425 0.152 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.932 11.981 0.091 1.00 10.00 H new ATOM 77 N LYS A 6 5.609 6.398 -3.933 1.00 10.00 N ATOM 78 CA LYS A 6 6.950 6.543 -4.512 1.00 10.00 C ATOM 79 C LYS A 6 6.860 7.067 -5.933 1.00 10.00 C ATOM 80 O LYS A 6 7.699 7.858 -6.320 1.00 10.00 O ATOM 81 CB LYS A 6 7.727 5.218 -4.450 1.00 10.00 C ATOM 82 CG LYS A 6 9.201 5.395 -4.847 1.00 10.00 C ATOM 83 CD LYS A 6 9.901 4.044 -5.015 1.00 10.00 C ATOM 84 CE LYS A 6 11.421 4.240 -5.008 1.00 10.00 C ATOM 85 NZ LYS A 6 11.976 4.001 -3.654 1.00 10.00 N ATOM 0 H LYS A 6 5.442 5.465 -3.555 1.00 10.00 H new ATOM 0 HA LYS A 6 7.503 7.271 -3.918 1.00 10.00 H new ATOM 0 HB2 LYS A 6 7.670 4.811 -3.440 1.00 10.00 H new ATOM 0 HB3 LYS A 6 7.258 4.491 -5.113 1.00 10.00 H new ATOM 0 HG2 LYS A 6 9.263 5.957 -5.779 1.00 10.00 H new ATOM 0 HG3 LYS A 6 9.716 5.981 -4.086 1.00 10.00 H new ATOM 0 HD2 LYS A 6 9.609 3.370 -4.209 1.00 10.00 H new ATOM 0 HD3 LYS A 6 9.590 3.577 -5.950 1.00 10.00 H new ATOM 0 HE2 LYS A 6 11.884 3.558 -5.721 1.00 10.00 H new ATOM 0 HE3 LYS A 6 11.663 5.252 -5.332 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 13.007 4.139 -3.672 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 11.549 4.669 -2.981 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 11.762 3.027 -3.358 1.00 10.00 H new ATOM 99 N GLU A 7 5.817 6.690 -6.660 1.00 10.00 N ATOM 100 CA GLU A 7 5.541 7.217 -7.982 1.00 10.00 C ATOM 101 C GLU A 7 5.061 8.655 -7.907 1.00 10.00 C ATOM 102 O GLU A 7 5.568 9.493 -8.623 1.00 10.00 O ATOM 103 CB GLU A 7 4.529 6.330 -8.725 1.00 10.00 C ATOM 104 CG GLU A 7 5.153 5.744 -9.995 1.00 10.00 C ATOM 105 CD GLU A 7 5.466 6.813 -11.052 1.00 10.00 C ATOM 106 OE1 GLU A 7 4.610 7.705 -11.261 1.00 10.00 O ATOM 107 OE2 GLU A 7 6.553 6.712 -11.656 1.00 10.00 O ATOM 0 H GLU A 7 5.134 6.002 -6.342 1.00 10.00 H new ATOM 0 HA GLU A 7 6.472 7.209 -8.549 1.00 10.00 H new ATOM 0 HB2 GLU A 7 4.196 5.523 -8.072 1.00 10.00 H new ATOM 0 HB3 GLU A 7 3.646 6.915 -8.984 1.00 10.00 H new ATOM 0 HG2 GLU A 7 6.071 5.218 -9.734 1.00 10.00 H new ATOM 0 HG3 GLU A 7 4.473 5.006 -10.421 1.00 10.00 H new ATOM 114 N CYS A 8 4.169 8.981 -6.976 1.00 10.00 N ATOM 115 CA CYS A 8 3.722 10.349 -6.793 1.00 10.00 C ATOM 116 C CYS A 8 4.869 11.226 -6.340 1.00 10.00 C ATOM 117 O CYS A 8 5.033 12.279 -6.888 1.00 10.00 O ATOM 118 CB CYS A 8 2.594 10.398 -5.773 1.00 10.00 C ATOM 119 SG CYS A 8 1.333 11.651 -6.113 1.00 10.00 S ATOM 0 H CYS A 8 3.743 8.310 -6.337 1.00 10.00 H new ATOM 0 HA CYS A 8 3.354 10.724 -7.748 1.00 10.00 H new ATOM 0 HB2 CYS A 8 2.115 9.420 -5.732 1.00 10.00 H new ATOM 0 HB3 CYS A 8 3.020 10.586 -4.787 1.00 10.00 H new ATOM 124 N TYR A 9 5.702 10.808 -5.403 1.00 10.00 N ATOM 125 CA TYR A 9 6.854 11.547 -4.919 1.00 10.00 C ATOM 126 C TYR A 9 7.875 11.810 -6.017 1.00 10.00 C ATOM 127 O TYR A 9 8.279 12.953 -6.217 1.00 10.00 O ATOM 128 CB TYR A 9 7.486 10.715 -3.805 1.00 10.00 C ATOM 129 CG TYR A 9 8.420 11.496 -2.927 1.00 10.00 C ATOM 130 CD1 TYR A 9 9.764 11.686 -3.297 1.00 10.00 C ATOM 131 CD2 TYR A 9 7.936 11.999 -1.710 1.00 10.00 C ATOM 132 CE1 TYR A 9 10.634 12.363 -2.427 1.00 10.00 C ATOM 133 CE2 TYR A 9 8.805 12.673 -0.848 1.00 10.00 C ATOM 134 CZ TYR A 9 10.146 12.858 -1.196 1.00 10.00 C ATOM 135 OH TYR A 9 10.925 13.536 -0.329 1.00 10.00 O ATOM 0 H TYR A 9 5.589 9.906 -4.940 1.00 10.00 H new ATOM 0 HA TYR A 9 6.531 12.524 -4.558 1.00 10.00 H new ATOM 0 HB2 TYR A 9 6.695 10.287 -3.189 1.00 10.00 H new ATOM 0 HB3 TYR A 9 8.030 9.882 -4.249 1.00 10.00 H new ATOM 0 HD1 TYR A 9 10.124 11.313 -4.244 1.00 10.00 H new ATOM 0 HD2 TYR A 9 6.898 11.866 -1.441 1.00 10.00 H new ATOM 0 HE1 TYR A 9 11.670 12.505 -2.697 1.00 10.00 H new ATOM 0 HE2 TYR A 9 8.438 13.054 0.094 1.00 10.00 H new ATOM 0 HH TYR A 9 11.467 12.904 0.187 1.00 10.00 H new ATOM 145 N ASP A 10 8.291 10.753 -6.721 1.00 10.00 N ATOM 146 CA ASP A 10 9.259 10.829 -7.818 1.00 10.00 C ATOM 147 C ASP A 10 8.709 11.710 -8.945 1.00 10.00 C ATOM 148 O ASP A 10 9.311 12.715 -9.337 1.00 10.00 O ATOM 149 CB ASP A 10 9.564 9.415 -8.350 1.00 10.00 C ATOM 150 CG ASP A 10 10.964 9.319 -8.954 1.00 10.00 C ATOM 151 OD1 ASP A 10 11.900 9.085 -8.154 1.00 10.00 O ATOM 152 OD2 ASP A 10 11.104 9.520 -10.181 1.00 10.00 O ATOM 0 H ASP A 10 7.959 9.805 -6.541 1.00 10.00 H new ATOM 0 HA ASP A 10 10.182 11.272 -7.445 1.00 10.00 H new ATOM 0 HB2 ASP A 10 9.470 8.694 -7.538 1.00 10.00 H new ATOM 0 HB3 ASP A 10 8.825 9.144 -9.104 1.00 10.00 H new ATOM 157 N THR A 11 7.502 11.377 -9.403 1.00 10.00 N ATOM 158 CA THR A 11 6.797 12.064 -10.486 1.00 10.00 C ATOM 159 C THR A 11 6.474 13.497 -10.103 1.00 10.00 C ATOM 160 O THR A 11 6.749 14.411 -10.880 1.00 10.00 O ATOM 161 CB THR A 11 5.529 11.302 -10.899 1.00 10.00 C ATOM 162 OG1 THR A 11 5.982 10.078 -11.415 1.00 10.00 O ATOM 163 CG2 THR A 11 4.779 11.926 -12.065 1.00 10.00 C ATOM 0 H THR A 11 6.971 10.596 -9.018 1.00 10.00 H new ATOM 0 HA THR A 11 7.462 12.090 -11.350 1.00 10.00 H new ATOM 0 HB THR A 11 4.872 11.267 -10.030 1.00 10.00 H new ATOM 0 HG1 THR A 11 5.325 9.377 -11.220 1.00 10.00 H new ATOM 0 HG21 THR A 11 3.897 11.327 -12.293 1.00 10.00 H new ATOM 0 HG22 THR A 11 4.472 12.938 -11.800 1.00 10.00 H new ATOM 0 HG23 THR A 11 5.429 11.961 -12.939 1.00 10.00 H new ATOM 171 N CYS A 12 5.996 13.719 -8.876 1.00 10.00 N ATOM 172 CA CYS A 12 5.766 15.042 -8.319 1.00 10.00 C ATOM 173 C CYS A 12 7.071 15.803 -8.370 1.00 10.00 C ATOM 174 O CYS A 12 7.101 16.880 -8.933 1.00 10.00 O ATOM 175 CB CYS A 12 5.205 15.008 -6.895 1.00 10.00 C ATOM 176 SG CYS A 12 4.802 16.626 -6.230 1.00 10.00 S ATOM 0 H CYS A 12 5.755 12.964 -8.234 1.00 10.00 H new ATOM 0 HA CYS A 12 5.003 15.541 -8.917 1.00 10.00 H new ATOM 0 HB2 CYS A 12 4.308 14.388 -6.883 1.00 10.00 H new ATOM 0 HB3 CYS A 12 5.933 14.528 -6.240 1.00 10.00 H new ATOM 0 HG CYS A 12 5.848 17.126 -5.641 1.00 10.00 H new ATOM 181 N HIS A 13 8.194 15.223 -7.923 1.00 10.00 N ATOM 182 CA HIS A 13 9.509 15.860 -7.989 1.00 10.00 C ATOM 183 C HIS A 13 9.859 16.343 -9.387 1.00 10.00 C ATOM 184 O HIS A 13 10.509 17.378 -9.507 1.00 10.00 O ATOM 185 CB HIS A 13 10.597 14.916 -7.496 1.00 10.00 C ATOM 186 CG HIS A 13 11.757 15.653 -6.906 1.00 10.00 C ATOM 187 ND1 HIS A 13 12.844 16.108 -7.615 1.00 10.00 N ATOM 188 CD2 HIS A 13 11.923 15.961 -5.587 1.00 10.00 C ATOM 189 CE1 HIS A 13 13.681 16.674 -6.731 1.00 10.00 C ATOM 190 NE2 HIS A 13 13.142 16.599 -5.488 1.00 10.00 N ATOM 0 H HIS A 13 8.211 14.293 -7.504 1.00 10.00 H new ATOM 0 HA HIS A 13 9.455 16.732 -7.338 1.00 10.00 H new ATOM 0 HB2 HIS A 13 10.179 14.241 -6.749 1.00 10.00 H new ATOM 0 HB3 HIS A 13 10.944 14.299 -8.325 1.00 10.00 H new ATOM 0 HD2 HIS A 13 11.237 15.748 -4.781 1.00 10.00 H new ATOM 0 HE1 HIS A 13 14.635 17.120 -6.972 1.00 10.00 H new ATOM 0 HE2 HIS A 13 13.565 16.953 -4.630 1.00 10.00 H new ATOM 199 N LYS A 14 9.486 15.591 -10.421 1.00 10.00 N ATOM 200 CA LYS A 14 9.622 15.990 -11.821 1.00 10.00 C ATOM 201 C LYS A 14 8.918 17.317 -12.101 1.00 10.00 C ATOM 202 O LYS A 14 9.601 18.297 -12.384 1.00 10.00 O ATOM 203 CB LYS A 14 9.122 14.862 -12.731 1.00 10.00 C ATOM 204 CG LYS A 14 10.045 14.740 -13.938 1.00 10.00 C ATOM 205 CD LYS A 14 9.420 13.784 -14.950 1.00 10.00 C ATOM 206 CE LYS A 14 10.431 13.478 -16.053 1.00 10.00 C ATOM 207 NZ LYS A 14 9.739 13.260 -17.342 1.00 10.00 N ATOM 0 H LYS A 14 9.071 14.666 -10.306 1.00 10.00 H new ATOM 0 HA LYS A 14 10.677 16.158 -12.038 1.00 10.00 H new ATOM 0 HB2 LYS A 14 9.097 13.921 -12.182 1.00 10.00 H new ATOM 0 HB3 LYS A 14 8.103 15.068 -13.058 1.00 10.00 H new ATOM 0 HG2 LYS A 14 10.202 15.718 -14.392 1.00 10.00 H new ATOM 0 HG3 LYS A 14 11.023 14.372 -13.628 1.00 10.00 H new ATOM 0 HD2 LYS A 14 9.115 12.862 -14.455 1.00 10.00 H new ATOM 0 HD3 LYS A 14 8.521 14.228 -15.379 1.00 10.00 H new ATOM 0 HE2 LYS A 14 11.137 14.303 -16.147 1.00 10.00 H new ATOM 0 HE3 LYS A 14 11.009 12.593 -15.789 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 10.440 13.053 -18.082 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 9.083 12.458 -17.253 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 9.207 14.116 -17.599 1.00 10.00 H new ATOM 221 N GLU A 15 7.593 17.355 -11.961 1.00 10.00 N ATOM 222 CA GLU A 15 6.800 18.593 -12.080 1.00 10.00 C ATOM 223 C GLU A 15 7.101 19.606 -10.952 1.00 10.00 C ATOM 224 O GLU A 15 6.696 20.759 -10.981 1.00 10.00 O ATOM 225 CB GLU A 15 5.304 18.244 -12.122 1.00 10.00 C ATOM 226 CG GLU A 15 4.485 19.416 -12.684 1.00 10.00 C ATOM 227 CD GLU A 15 3.127 18.945 -13.216 1.00 10.00 C ATOM 228 OE1 GLU A 15 2.197 18.784 -12.397 1.00 10.00 O ATOM 229 OE2 GLU A 15 3.034 18.716 -14.447 1.00 10.00 O ATOM 0 H GLU A 15 7.031 16.528 -11.761 1.00 10.00 H new ATOM 0 HA GLU A 15 7.087 19.082 -13.011 1.00 10.00 H new ATOM 0 HB2 GLU A 15 5.150 17.358 -12.738 1.00 10.00 H new ATOM 0 HB3 GLU A 15 4.955 17.999 -11.119 1.00 10.00 H new ATOM 0 HG2 GLU A 15 4.333 20.162 -11.904 1.00 10.00 H new ATOM 0 HG3 GLU A 15 5.043 19.901 -13.485 1.00 10.00 H new ATOM 236 N CYS A 16 7.866 19.203 -9.941 1.00 10.00 N ATOM 237 CA CYS A 16 8.241 20.033 -8.821 1.00 10.00 C ATOM 238 C CYS A 16 9.477 20.839 -9.176 1.00 10.00 C ATOM 239 O CYS A 16 9.439 22.052 -9.131 1.00 10.00 O ATOM 240 CB CYS A 16 8.508 19.212 -7.568 1.00 10.00 C ATOM 241 SG CYS A 16 8.677 20.199 -6.070 1.00 10.00 S ATOM 0 H CYS A 16 8.249 18.259 -9.886 1.00 10.00 H new ATOM 0 HA CYS A 16 7.406 20.700 -8.608 1.00 10.00 H new ATOM 0 HB2 CYS A 16 7.694 18.500 -7.432 1.00 10.00 H new ATOM 0 HB3 CYS A 16 9.419 18.631 -7.713 1.00 10.00 H new ATOM 246 N SER A 17 10.591 20.177 -9.500 1.00 10.00 N ATOM 247 CA SER A 17 11.823 20.806 -9.989 1.00 10.00 C ATOM 248 C SER A 17 11.568 21.720 -11.191 1.00 10.00 C ATOM 249 O SER A 17 12.331 22.658 -11.389 1.00 10.00 O ATOM 250 CB SER A 17 12.842 19.738 -10.400 1.00 10.00 C ATOM 251 OG SER A 17 14.103 19.893 -9.772 1.00 10.00 O ATOM 0 H SER A 17 10.664 19.162 -9.428 1.00 10.00 H new ATOM 0 HA SER A 17 12.212 21.409 -9.168 1.00 10.00 H new ATOM 0 HB2 SER A 17 12.443 18.753 -10.158 1.00 10.00 H new ATOM 0 HB3 SER A 17 12.976 19.771 -11.481 1.00 10.00 H new ATOM 0 HG SER A 17 14.708 19.183 -10.073 1.00 10.00 H new ATOM 257 N ASP A 18 10.495 21.478 -11.957 1.00 10.00 N ATOM 258 CA ASP A 18 9.999 22.379 -13.012 1.00 10.00 C ATOM 259 C ASP A 18 9.803 23.807 -12.500 1.00 10.00 C ATOM 260 O ASP A 18 10.165 24.769 -13.176 1.00 10.00 O ATOM 261 CB ASP A 18 8.675 21.849 -13.575 1.00 10.00 C ATOM 262 CG ASP A 18 7.858 22.928 -14.305 1.00 10.00 C ATOM 263 OD1 ASP A 18 8.372 23.438 -15.325 1.00 10.00 O ATOM 264 OD2 ASP A 18 6.750 23.246 -13.822 1.00 10.00 O ATOM 0 H ASP A 18 9.934 20.632 -11.860 1.00 10.00 H new ATOM 0 HA ASP A 18 10.753 22.406 -13.799 1.00 10.00 H new ATOM 0 HB2 ASP A 18 8.881 21.029 -14.263 1.00 10.00 H new ATOM 0 HB3 ASP A 18 8.078 21.438 -12.760 1.00 10.00 H new ATOM 269 N LYS A 19 9.355 23.973 -11.246 1.00 10.00 N ATOM 270 CA LYS A 19 9.236 25.276 -10.612 1.00 10.00 C ATOM 271 C LYS A 19 10.561 26.029 -10.523 1.00 10.00 C ATOM 272 O LYS A 19 10.554 27.197 -10.138 1.00 10.00 O ATOM 273 CB LYS A 19 8.573 25.110 -9.237 1.00 10.00 C ATOM 274 CG LYS A 19 7.119 25.582 -9.246 1.00 10.00 C ATOM 275 CD LYS A 19 6.928 26.814 -8.358 1.00 10.00 C ATOM 276 CE LYS A 19 6.191 27.899 -9.136 1.00 10.00 C ATOM 277 NZ LYS A 19 5.884 29.048 -8.256 1.00 10.00 N ATOM 0 H LYS A 19 9.066 23.198 -10.649 1.00 10.00 H new ATOM 0 HA LYS A 19 8.604 25.900 -11.244 1.00 10.00 H new ATOM 0 HB2 LYS A 19 8.613 24.062 -8.938 1.00 10.00 H new ATOM 0 HB3 LYS A 19 9.134 25.675 -8.493 1.00 10.00 H new ATOM 0 HG2 LYS A 19 6.817 25.817 -10.267 1.00 10.00 H new ATOM 0 HG3 LYS A 19 6.471 24.777 -8.899 1.00 10.00 H new ATOM 0 HD2 LYS A 19 6.364 26.546 -7.465 1.00 10.00 H new ATOM 0 HD3 LYS A 19 7.896 27.187 -8.024 1.00 10.00 H new ATOM 0 HE2 LYS A 19 6.801 28.230 -9.977 1.00 10.00 H new ATOM 0 HE3 LYS A 19 5.268 27.494 -9.551 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 5.382 29.778 -8.801 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 5.284 28.731 -7.468 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 6.769 29.444 -7.880 1.00 10.00 H new ATOM 291 N GLY A 20 11.672 25.350 -10.799 1.00 10.00 N ATOM 292 CA GLY A 20 13.037 25.849 -10.776 1.00 10.00 C ATOM 293 C GLY A 20 13.608 25.869 -9.362 1.00 10.00 C ATOM 294 O GLY A 20 14.668 26.436 -9.114 1.00 10.00 O ATOM 0 H GLY A 20 11.635 24.366 -11.063 1.00 10.00 H new ATOM 0 HA2 GLY A 20 13.663 25.224 -11.412 1.00 10.00 H new ATOM 0 HA3 GLY A 20 13.063 26.856 -11.193 1.00 10.00 H new ATOM 298 N ASN A 21 12.877 25.300 -8.403 1.00 10.00 N ATOM 299 CA ASN A 21 13.310 25.134 -7.031 1.00 10.00 C ATOM 300 C ASN A 21 14.387 24.043 -6.902 1.00 10.00 C ATOM 301 O ASN A 21 14.739 23.317 -7.831 1.00 10.00 O ATOM 302 CB ASN A 21 12.084 24.833 -6.144 1.00 10.00 C ATOM 303 CG ASN A 21 11.204 23.742 -6.696 1.00 10.00 C ATOM 304 OD1 ASN A 21 11.603 22.972 -7.538 1.00 10.00 O ATOM 305 ND2 ASN A 21 9.992 23.642 -6.210 1.00 10.00 N ATOM 0 H ASN A 21 11.940 24.934 -8.573 1.00 10.00 H new ATOM 0 HA ASN A 21 13.772 26.061 -6.692 1.00 10.00 H new ATOM 0 HB2 ASN A 21 12.425 24.547 -5.149 1.00 10.00 H new ATOM 0 HB3 ASN A 21 11.495 25.743 -6.029 1.00 10.00 H new ATOM 0 HD21 ASN A 21 9.369 22.906 -6.542 1.00 10.00 H new ATOM 0 HD22 ASN A 21 9.671 24.300 -5.500 1.00 10.00 H new ATOM 312 N GLY A 22 14.876 23.880 -5.673 1.00 10.00 N ATOM 313 CA GLY A 22 15.853 22.849 -5.360 1.00 10.00 C ATOM 314 C GLY A 22 15.181 21.526 -5.052 1.00 10.00 C ATOM 315 O GLY A 22 14.102 21.494 -4.459 1.00 10.00 O ATOM 0 H GLY A 22 14.606 24.456 -4.876 1.00 10.00 H new ATOM 0 HA2 GLY A 22 16.536 22.725 -6.201 1.00 10.00 H new ATOM 0 HA3 GLY A 22 16.453 23.162 -4.506 1.00 10.00 H new ATOM 319 N PHE A 23 15.877 20.430 -5.359 1.00 10.00 N ATOM 320 CA PHE A 23 15.424 19.077 -5.091 1.00 10.00 C ATOM 321 C PHE A 23 15.002 18.886 -3.639 1.00 10.00 C ATOM 322 O PHE A 23 13.969 18.279 -3.420 1.00 10.00 O ATOM 323 CB PHE A 23 16.529 18.075 -5.451 1.00 10.00 C ATOM 324 CG PHE A 23 17.645 17.989 -4.432 1.00 10.00 C ATOM 325 CD1 PHE A 23 18.727 18.881 -4.502 1.00 10.00 C ATOM 326 CD2 PHE A 23 17.540 17.095 -3.346 1.00 10.00 C ATOM 327 CE1 PHE A 23 19.718 18.860 -3.507 1.00 10.00 C ATOM 328 CE2 PHE A 23 18.525 17.086 -2.348 1.00 10.00 C ATOM 329 CZ PHE A 23 19.622 17.958 -2.434 1.00 10.00 C ATOM 0 H PHE A 23 16.791 20.466 -5.811 1.00 10.00 H new ATOM 0 HA PHE A 23 14.546 18.898 -5.711 1.00 10.00 H new ATOM 0 HB2 PHE A 23 16.084 17.087 -5.570 1.00 10.00 H new ATOM 0 HB3 PHE A 23 16.954 18.351 -6.416 1.00 10.00 H new ATOM 0 HD1 PHE A 23 18.797 19.583 -5.320 1.00 10.00 H new ATOM 0 HD2 PHE A 23 16.701 16.418 -3.283 1.00 10.00 H new ATOM 0 HE1 PHE A 23 20.556 19.539 -3.567 1.00 10.00 H new ATOM 0 HE2 PHE A 23 18.440 16.407 -1.512 1.00 10.00 H new ATOM 0 HZ PHE A 23 20.391 17.935 -1.676 1.00 10.00 H new ATOM 339 N THR A 24 15.779 19.406 -2.690 1.00 10.00 N ATOM 340 CA THR A 24 15.581 19.258 -1.246 1.00 10.00 C ATOM 341 C THR A 24 14.240 19.835 -0.828 1.00 10.00 C ATOM 342 O THR A 24 13.368 19.144 -0.318 1.00 10.00 O ATOM 343 CB THR A 24 16.738 19.944 -0.494 1.00 10.00 C ATOM 344 OG1 THR A 24 17.680 18.964 -0.179 1.00 10.00 O ATOM 345 CG2 THR A 24 16.344 20.629 0.816 1.00 10.00 C ATOM 0 H THR A 24 16.601 19.967 -2.915 1.00 10.00 H new ATOM 0 HA THR A 24 15.578 18.198 -0.991 1.00 10.00 H new ATOM 0 HB THR A 24 17.110 20.725 -1.157 1.00 10.00 H new ATOM 0 HG1 THR A 24 18.144 18.682 -0.995 1.00 10.00 H new ATOM 0 HG21 THR A 24 17.226 21.082 1.269 1.00 10.00 H new ATOM 0 HG22 THR A 24 15.603 21.402 0.614 1.00 10.00 H new ATOM 0 HG23 THR A 24 15.922 19.892 1.499 1.00 10.00 H new ATOM 353 N PHE A 25 14.057 21.130 -1.072 1.00 10.00 N ATOM 354 CA PHE A 25 12.799 21.797 -0.807 1.00 10.00 C ATOM 355 C PHE A 25 11.665 21.101 -1.542 1.00 10.00 C ATOM 356 O PHE A 25 10.594 20.949 -0.975 1.00 10.00 O ATOM 357 CB PHE A 25 12.920 23.246 -1.266 1.00 10.00 C ATOM 358 CG PHE A 25 11.584 23.946 -1.386 1.00 10.00 C ATOM 359 CD1 PHE A 25 10.961 24.481 -0.245 1.00 10.00 C ATOM 360 CD2 PHE A 25 10.935 24.009 -2.634 1.00 10.00 C ATOM 361 CE1 PHE A 25 9.720 25.130 -0.362 1.00 10.00 C ATOM 362 CE2 PHE A 25 9.697 24.659 -2.750 1.00 10.00 C ATOM 363 CZ PHE A 25 9.099 25.234 -1.618 1.00 10.00 C ATOM 0 H PHE A 25 14.778 21.739 -1.458 1.00 10.00 H new ATOM 0 HA PHE A 25 12.576 21.762 0.259 1.00 10.00 H new ATOM 0 HB2 PHE A 25 13.547 23.792 -0.562 1.00 10.00 H new ATOM 0 HB3 PHE A 25 13.426 23.274 -2.231 1.00 10.00 H new ATOM 0 HD1 PHE A 25 11.436 24.393 0.721 1.00 10.00 H new ATOM 0 HD2 PHE A 25 11.390 23.557 -3.503 1.00 10.00 H new ATOM 0 HE1 PHE A 25 9.244 25.548 0.513 1.00 10.00 H new ATOM 0 HE2 PHE A 25 9.205 24.717 -3.710 1.00 10.00 H new ATOM 0 HZ PHE A 25 8.159 25.758 -1.713 1.00 10.00 H new ATOM 373 N CYS A 26 11.911 20.661 -2.779 1.00 10.00 N ATOM 374 CA CYS A 26 10.950 19.904 -3.533 1.00 10.00 C ATOM 375 C CYS A 26 10.637 18.581 -2.874 1.00 10.00 C ATOM 376 O CYS A 26 9.524 18.142 -2.997 1.00 10.00 O ATOM 377 CB CYS A 26 11.457 19.612 -4.936 1.00 10.00 C ATOM 378 SG CYS A 26 10.653 20.614 -6.159 1.00 10.00 S ATOM 0 H CYS A 26 12.788 20.828 -3.273 1.00 10.00 H new ATOM 0 HA CYS A 26 10.050 20.517 -3.576 1.00 10.00 H new ATOM 0 HB2 CYS A 26 12.532 19.786 -4.976 1.00 10.00 H new ATOM 0 HB3 CYS A 26 11.295 18.559 -5.167 1.00 10.00 H new ATOM 383 N GLU A 27 11.583 17.938 -2.207 1.00 10.00 N ATOM 384 CA GLU A 27 11.396 16.689 -1.495 1.00 10.00 C ATOM 385 C GLU A 27 10.444 16.900 -0.338 1.00 10.00 C ATOM 386 O GLU A 27 9.345 16.374 -0.400 1.00 10.00 O ATOM 387 CB GLU A 27 12.741 16.135 -0.996 1.00 10.00 C ATOM 388 CG GLU A 27 13.156 14.852 -1.713 1.00 10.00 C ATOM 389 CD GLU A 27 13.804 13.821 -0.770 1.00 10.00 C ATOM 390 OE1 GLU A 27 14.411 14.252 0.237 1.00 10.00 O ATOM 391 OE2 GLU A 27 13.762 12.627 -1.139 1.00 10.00 O ATOM 0 H GLU A 27 12.539 18.288 -2.146 1.00 10.00 H new ATOM 0 HA GLU A 27 10.968 15.956 -2.179 1.00 10.00 H new ATOM 0 HB2 GLU A 27 13.514 16.890 -1.136 1.00 10.00 H new ATOM 0 HB3 GLU A 27 12.674 15.942 0.075 1.00 10.00 H new ATOM 0 HG2 GLU A 27 12.280 14.406 -2.184 1.00 10.00 H new ATOM 0 HG3 GLU A 27 13.857 15.098 -2.511 1.00 10.00 H new ATOM 398 N MET A 28 10.808 17.736 0.639 1.00 10.00 N ATOM 399 CA MET A 28 9.963 18.030 1.802 1.00 10.00 C ATOM 400 C MET A 28 8.575 18.548 1.403 1.00 10.00 C ATOM 401 O MET A 28 7.631 18.512 2.192 1.00 10.00 O ATOM 402 CB MET A 28 10.658 19.090 2.662 1.00 10.00 C ATOM 403 CG MET A 28 10.378 18.893 4.153 1.00 10.00 C ATOM 404 SD MET A 28 11.107 20.203 5.174 1.00 10.00 S ATOM 405 CE MET A 28 12.853 19.732 5.050 1.00 10.00 C ATOM 0 H MET A 28 11.700 18.230 0.646 1.00 10.00 H new ATOM 0 HA MET A 28 9.823 17.100 2.353 1.00 10.00 H new ATOM 0 HB2 MET A 28 11.733 19.051 2.487 1.00 10.00 H new ATOM 0 HB3 MET A 28 10.321 20.081 2.358 1.00 10.00 H new ATOM 0 HG2 MET A 28 9.301 18.866 4.317 1.00 10.00 H new ATOM 0 HG3 MET A 28 10.773 17.928 4.469 1.00 10.00 H new ATOM 0 HE1 MET A 28 13.431 20.279 5.795 1.00 10.00 H new ATOM 0 HE2 MET A 28 12.954 18.661 5.227 1.00 10.00 H new ATOM 0 HE3 MET A 28 13.225 19.972 4.054 1.00 10.00 H new ATOM 415 N LYS A 29 8.464 19.079 0.178 1.00 10.00 N ATOM 416 CA LYS A 29 7.223 19.556 -0.399 1.00 10.00 C ATOM 417 C LYS A 29 6.463 18.442 -1.086 1.00 10.00 C ATOM 418 O LYS A 29 5.388 18.165 -0.606 1.00 10.00 O ATOM 419 CB LYS A 29 7.481 20.715 -1.350 1.00 10.00 C ATOM 420 CG LYS A 29 6.231 21.591 -1.426 1.00 10.00 C ATOM 421 CD LYS A 29 6.340 22.692 -0.365 1.00 10.00 C ATOM 422 CE LYS A 29 5.134 23.623 -0.470 1.00 10.00 C ATOM 423 NZ LYS A 29 5.548 24.971 -0.918 1.00 10.00 N ATOM 0 H LYS A 29 9.263 19.187 -0.447 1.00 10.00 H new ATOM 0 HA LYS A 29 6.596 19.919 0.416 1.00 10.00 H new ATOM 0 HB2 LYS A 29 8.331 21.303 -1.004 1.00 10.00 H new ATOM 0 HB3 LYS A 29 7.736 20.338 -2.340 1.00 10.00 H new ATOM 0 HG2 LYS A 29 6.137 22.031 -2.419 1.00 10.00 H new ATOM 0 HG3 LYS A 29 5.337 20.990 -1.257 1.00 10.00 H new ATOM 0 HD2 LYS A 29 6.385 22.249 0.630 1.00 10.00 H new ATOM 0 HD3 LYS A 29 7.262 23.257 -0.505 1.00 10.00 H new ATOM 0 HE2 LYS A 29 4.409 23.209 -1.171 1.00 10.00 H new ATOM 0 HE3 LYS A 29 4.638 23.693 0.498 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 4.713 25.587 -0.982 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 6.222 25.372 -0.235 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 6.001 24.903 -1.852 1.00 10.00 H new ATOM 437 N CYS A 30 6.997 17.823 -2.136 1.00 10.00 N ATOM 438 CA CYS A 30 6.484 16.644 -2.837 1.00 10.00 C ATOM 439 C CYS A 30 6.032 15.541 -1.877 1.00 10.00 C ATOM 440 O CYS A 30 5.113 14.788 -2.184 1.00 10.00 O ATOM 441 CB CYS A 30 7.565 16.062 -3.747 1.00 10.00 C ATOM 442 SG CYS A 30 7.867 16.979 -5.253 1.00 10.00 S ATOM 0 H CYS A 30 7.866 18.157 -2.552 1.00 10.00 H new ATOM 0 HA CYS A 30 5.622 16.979 -3.414 1.00 10.00 H new ATOM 0 HB2 CYS A 30 8.497 16.001 -3.185 1.00 10.00 H new ATOM 0 HB3 CYS A 30 7.285 15.042 -4.011 1.00 10.00 H new ATOM 0 HG CYS A 30 8.163 18.210 -4.959 1.00 10.00 H new ATOM 447 N ASP A 31 6.672 15.480 -0.707 1.00 10.00 N ATOM 448 CA ASP A 31 6.279 14.628 0.400 1.00 10.00 C ATOM 449 C ASP A 31 4.857 14.971 0.831 1.00 10.00 C ATOM 450 O ASP A 31 3.913 14.226 0.606 1.00 10.00 O ATOM 451 CB ASP A 31 7.266 14.802 1.571 1.00 10.00 C ATOM 452 CG ASP A 31 7.405 13.532 2.401 1.00 10.00 C ATOM 453 OD1 ASP A 31 6.419 12.769 2.471 1.00 10.00 O ATOM 454 OD2 ASP A 31 8.501 13.355 2.969 1.00 10.00 O ATOM 0 H ASP A 31 7.500 16.040 -0.506 1.00 10.00 H new ATOM 0 HA ASP A 31 6.303 13.585 0.085 1.00 10.00 H new ATOM 0 HB2 ASP A 31 8.243 15.088 1.181 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.928 15.617 2.211 1.00 10.00 H new ATOM 459 N THR A 32 4.673 16.179 1.362 1.00 10.00 N ATOM 460 CA THR A 32 3.365 16.677 1.795 1.00 10.00 C ATOM 461 C THR A 32 2.438 17.022 0.613 1.00 10.00 C ATOM 462 O THR A 32 1.238 17.183 0.798 1.00 10.00 O ATOM 463 CB THR A 32 3.563 17.857 2.765 1.00 10.00 C ATOM 464 OG1 THR A 32 3.673 17.382 4.098 1.00 10.00 O ATOM 465 CG2 THR A 32 2.426 18.875 2.795 1.00 10.00 C ATOM 0 H THR A 32 5.432 16.845 1.505 1.00 10.00 H new ATOM 0 HA THR A 32 2.849 15.878 2.327 1.00 10.00 H new ATOM 0 HB THR A 32 4.463 18.347 2.393 1.00 10.00 H new ATOM 0 HG1 THR A 32 3.800 18.140 4.706 1.00 10.00 H new ATOM 0 HG21 THR A 32 2.663 19.664 3.508 1.00 10.00 H new ATOM 0 HG22 THR A 32 2.300 19.309 1.803 1.00 10.00 H new ATOM 0 HG23 THR A 32 1.502 18.380 3.095 1.00 10.00 H new ATOM 473 N ASP A 33 2.959 17.136 -0.608 1.00 10.00 N ATOM 474 CA ASP A 33 2.220 17.427 -1.834 1.00 10.00 C ATOM 475 C ASP A 33 1.198 16.330 -2.058 1.00 10.00 C ATOM 476 O ASP A 33 0.008 16.531 -1.837 1.00 10.00 O ATOM 477 CB ASP A 33 3.159 17.521 -3.045 1.00 10.00 C ATOM 478 CG ASP A 33 2.441 17.715 -4.390 1.00 10.00 C ATOM 479 OD1 ASP A 33 1.650 16.832 -4.777 1.00 10.00 O ATOM 480 OD2 ASP A 33 2.718 18.756 -5.024 1.00 10.00 O ATOM 0 H ASP A 33 3.959 17.022 -0.776 1.00 10.00 H new ATOM 0 HA ASP A 33 1.724 18.391 -1.725 1.00 10.00 H new ATOM 0 HB2 ASP A 33 3.848 18.351 -2.892 1.00 10.00 H new ATOM 0 HB3 ASP A 33 3.760 16.613 -3.095 1.00 10.00 H new ATOM 485 N CYS A 34 1.680 15.144 -2.435 1.00 10.00 N ATOM 486 CA CYS A 34 0.792 14.023 -2.647 1.00 10.00 C ATOM 487 C CYS A 34 0.238 13.539 -1.298 1.00 10.00 C ATOM 488 O CYS A 34 -0.803 12.879 -1.249 1.00 10.00 O ATOM 489 CB CYS A 34 1.535 12.910 -3.391 1.00 10.00 C ATOM 490 SG CYS A 34 1.999 13.288 -5.103 1.00 10.00 S ATOM 0 H CYS A 34 2.668 14.946 -2.595 1.00 10.00 H new ATOM 0 HA CYS A 34 -0.054 14.328 -3.263 1.00 10.00 H new ATOM 0 HB2 CYS A 34 2.439 12.666 -2.834 1.00 10.00 H new ATOM 0 HB3 CYS A 34 0.910 12.017 -3.391 1.00 10.00 H new