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 134:sc= 1.63 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -3.11 K(o=-3.8,f=-4.6!) USER MOD Set 1.3: A 30 CYS SG : rot -55:sc= -2.3 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.534 USER MOD Single : A 11 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.00631) USER MOD Single : A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0676 X(o=-0.068,f=-0.34) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) 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 4.768 3.592 0.544 1.00 10.00 N ATOM 31 CA ALA A 3 4.802 4.930 1.164 1.00 10.00 C ATOM 32 C ALA A 3 4.403 4.888 2.643 1.00 10.00 C ATOM 33 O ALA A 3 5.118 5.356 3.509 1.00 10.00 O ATOM 34 CB ALA A 3 3.903 5.891 0.382 1.00 10.00 C ATOM 0 HA ALA A 3 5.829 5.292 1.124 1.00 10.00 H new ATOM 0 HB1 ALA A 3 3.934 6.877 0.846 1.00 10.00 H new ATOM 0 HB2 ALA A 3 4.256 5.963 -0.647 1.00 10.00 H new ATOM 0 HB3 ALA A 3 2.879 5.518 0.389 1.00 10.00 H new ATOM 40 N GLN A 4 3.303 4.194 2.959 1.00 10.00 N ATOM 41 CA GLN A 4 2.834 3.977 4.337 1.00 10.00 C ATOM 42 C GLN A 4 3.921 3.488 5.310 1.00 10.00 C ATOM 43 O GLN A 4 3.928 3.813 6.493 1.00 10.00 O ATOM 44 CB GLN A 4 1.695 2.957 4.326 1.00 10.00 C ATOM 45 CG GLN A 4 0.458 3.458 3.562 1.00 10.00 C ATOM 46 CD GLN A 4 -0.772 3.441 4.457 1.00 10.00 C ATOM 47 OE1 GLN A 4 -1.564 2.518 4.442 1.00 10.00 O ATOM 48 NE2 GLN A 4 -0.949 4.455 5.275 1.00 10.00 N ATOM 0 H GLN A 4 2.704 3.761 2.256 1.00 10.00 H new ATOM 0 HA GLN A 4 2.508 4.952 4.699 1.00 10.00 H new ATOM 0 HB2 GLN A 4 2.047 2.030 3.872 1.00 10.00 H new ATOM 0 HB3 GLN A 4 1.413 2.722 5.352 1.00 10.00 H new ATOM 0 HG2 GLN A 4 0.635 4.470 3.198 1.00 10.00 H new ATOM 0 HG3 GLN A 4 0.286 2.830 2.688 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -0.281 5.226 5.283 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -1.754 4.470 5.901 1.00 10.00 H new ATOM 57 N PHE A 5 4.887 2.724 4.792 1.00 10.00 N ATOM 58 CA PHE A 5 6.095 2.256 5.474 1.00 10.00 C ATOM 59 C PHE A 5 7.223 3.272 5.328 1.00 10.00 C ATOM 60 O PHE A 5 7.852 3.589 6.314 1.00 10.00 O ATOM 61 CB PHE A 5 6.548 0.991 4.774 1.00 10.00 C ATOM 62 CG PHE A 5 7.612 0.283 5.559 1.00 10.00 C ATOM 63 CD1 PHE A 5 8.964 0.692 5.489 1.00 10.00 C ATOM 64 CD2 PHE A 5 7.214 -0.786 6.370 1.00 10.00 C ATOM 65 CE1 PHE A 5 9.922 0.000 6.235 1.00 10.00 C ATOM 66 CE2 PHE A 5 8.185 -1.470 7.088 1.00 10.00 C ATOM 67 CZ PHE A 5 9.530 -1.077 7.042 1.00 10.00 C ATOM 0 H PHE A 5 4.843 2.396 3.827 1.00 10.00 H new ATOM 0 HA PHE A 5 5.875 2.100 6.530 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.696 0.327 4.632 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.928 1.238 3.783 1.00 10.00 H new ATOM 0 HD1 PHE A 5 9.252 1.527 4.868 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.175 -1.072 6.436 1.00 10.00 H new ATOM 0 HE1 PHE A 5 10.960 0.294 6.190 1.00 10.00 H new ATOM 0 HE2 PHE A 5 7.900 -2.319 7.692 1.00 10.00 H new ATOM 0 HZ PHE A 5 10.266 -1.605 7.630 1.00 10.00 H new ATOM 77 N LYS A 6 7.456 3.872 4.150 1.00 10.00 N ATOM 78 CA LYS A 6 8.482 4.913 3.906 1.00 10.00 C ATOM 79 C LYS A 6 8.291 6.094 4.835 1.00 10.00 C ATOM 80 O LYS A 6 9.252 6.647 5.349 1.00 10.00 O ATOM 81 CB LYS A 6 8.498 5.349 2.429 1.00 10.00 C ATOM 82 CG LYS A 6 9.931 5.383 1.876 1.00 10.00 C ATOM 83 CD LYS A 6 9.920 5.233 0.350 1.00 10.00 C ATOM 84 CE LYS A 6 11.220 5.759 -0.258 1.00 10.00 C ATOM 85 NZ LYS A 6 12.104 4.662 -0.721 1.00 10.00 N ATOM 0 H LYS A 6 6.922 3.643 3.312 1.00 10.00 H new ATOM 0 HA LYS A 6 9.457 4.478 4.125 1.00 10.00 H new ATOM 0 HB2 LYS A 6 7.893 4.662 1.837 1.00 10.00 H new ATOM 0 HB3 LYS A 6 8.045 6.336 2.333 1.00 10.00 H new ATOM 0 HG2 LYS A 6 10.412 6.322 2.152 1.00 10.00 H new ATOM 0 HG3 LYS A 6 10.519 4.581 2.322 1.00 10.00 H new ATOM 0 HD2 LYS A 6 9.788 4.184 0.084 1.00 10.00 H new ATOM 0 HD3 LYS A 6 9.072 5.777 -0.067 1.00 10.00 H new ATOM 0 HE2 LYS A 6 10.988 6.415 -1.097 1.00 10.00 H new ATOM 0 HE3 LYS A 6 11.748 6.361 0.481 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 12.973 5.064 -1.126 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 12.348 4.050 0.083 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 11.612 4.102 -1.446 1.00 10.00 H new ATOM 99 N GLU A 7 7.035 6.390 5.165 1.00 10.00 N ATOM 100 CA GLU A 7 6.685 7.414 6.147 1.00 10.00 C ATOM 101 C GLU A 7 6.957 6.961 7.572 1.00 10.00 C ATOM 102 O GLU A 7 7.431 7.762 8.374 1.00 10.00 O ATOM 103 CB GLU A 7 5.209 7.842 6.025 1.00 10.00 C ATOM 104 CG GLU A 7 5.075 9.095 5.156 1.00 10.00 C ATOM 105 CD GLU A 7 5.349 8.774 3.680 1.00 10.00 C ATOM 106 OE1 GLU A 7 4.407 8.249 3.021 1.00 10.00 O ATOM 107 OE2 GLU A 7 6.477 9.017 3.223 1.00 10.00 O ATOM 0 H GLU A 7 6.226 5.923 4.755 1.00 10.00 H new ATOM 0 HA GLU A 7 7.324 8.269 5.926 1.00 10.00 H new ATOM 0 HB2 GLU A 7 4.625 7.030 5.592 1.00 10.00 H new ATOM 0 HB3 GLU A 7 4.799 8.036 7.016 1.00 10.00 H new ATOM 0 HG2 GLU A 7 4.072 9.509 5.261 1.00 10.00 H new ATOM 0 HG3 GLU A 7 5.773 9.858 5.501 1.00 10.00 H new ATOM 114 N CYS A 8 6.678 5.671 7.867 1.00 10.00 N ATOM 115 CA CYS A 8 7.026 5.118 9.183 1.00 10.00 C ATOM 116 C CYS A 8 8.533 5.051 9.369 1.00 10.00 C ATOM 117 O CYS A 8 9.008 5.490 10.386 1.00 10.00 O ATOM 118 CB CYS A 8 6.412 3.730 9.345 1.00 10.00 C ATOM 119 SG CYS A 8 5.907 3.440 11.053 1.00 10.00 S ATOM 0 H CYS A 8 6.227 5.015 7.229 1.00 10.00 H new ATOM 0 HA CYS A 8 6.622 5.780 9.949 1.00 10.00 H new ATOM 0 HB2 CYS A 8 5.550 3.631 8.686 1.00 10.00 H new ATOM 0 HB3 CYS A 8 7.134 2.972 9.042 1.00 10.00 H new ATOM 124 N TYR A 9 9.272 4.598 8.347 1.00 10.00 N ATOM 125 CA TYR A 9 10.730 4.517 8.385 1.00 10.00 C ATOM 126 C TYR A 9 11.373 5.887 8.556 1.00 10.00 C ATOM 127 O TYR A 9 12.163 6.069 9.474 1.00 10.00 O ATOM 128 CB TYR A 9 11.187 3.889 7.076 1.00 10.00 C ATOM 129 CG TYR A 9 12.598 3.389 7.121 1.00 10.00 C ATOM 130 CD1 TYR A 9 13.689 4.234 6.830 1.00 10.00 C ATOM 131 CD2 TYR A 9 12.800 2.033 7.423 1.00 10.00 C ATOM 132 CE1 TYR A 9 14.986 3.697 6.783 1.00 10.00 C ATOM 133 CE2 TYR A 9 14.091 1.499 7.350 1.00 10.00 C ATOM 134 CZ TYR A 9 15.191 2.317 7.041 1.00 10.00 C ATOM 135 OH TYR A 9 16.437 1.778 7.004 1.00 10.00 O ATOM 0 H TYR A 9 8.868 4.277 7.467 1.00 10.00 H new ATOM 0 HA TYR A 9 11.035 3.916 9.242 1.00 10.00 H new ATOM 0 HB2 TYR A 9 10.523 3.061 6.827 1.00 10.00 H new ATOM 0 HB3 TYR A 9 11.094 4.624 6.276 1.00 10.00 H new ATOM 0 HD1 TYR A 9 13.528 5.286 6.645 1.00 10.00 H new ATOM 0 HD2 TYR A 9 11.967 1.408 7.709 1.00 10.00 H new ATOM 0 HE1 TYR A 9 15.827 4.334 6.551 1.00 10.00 H new ATOM 0 HE2 TYR A 9 14.244 0.446 7.533 1.00 10.00 H new ATOM 0 HH TYR A 9 16.385 0.821 7.207 1.00 10.00 H new ATOM 145 N ASP A 10 11.014 6.856 7.704 1.00 10.00 N ATOM 146 CA ASP A 10 11.558 8.224 7.753 1.00 10.00 C ATOM 147 C ASP A 10 11.207 8.888 9.096 1.00 10.00 C ATOM 148 O ASP A 10 12.071 9.364 9.843 1.00 10.00 O ATOM 149 CB ASP A 10 10.977 9.036 6.576 1.00 10.00 C ATOM 150 CG ASP A 10 11.916 10.168 6.142 1.00 10.00 C ATOM 151 OD1 ASP A 10 12.182 11.054 6.996 1.00 10.00 O ATOM 152 OD2 ASP A 10 12.403 10.086 4.989 1.00 10.00 O ATOM 0 H ASP A 10 10.335 6.715 6.957 1.00 10.00 H new ATOM 0 HA ASP A 10 12.644 8.192 7.667 1.00 10.00 H new ATOM 0 HB2 ASP A 10 10.795 8.371 5.731 1.00 10.00 H new ATOM 0 HB3 ASP A 10 10.013 9.455 6.865 1.00 10.00 H new ATOM 157 N THR A 11 9.913 8.854 9.436 1.00 10.00 N ATOM 158 CA THR A 11 9.374 9.440 10.670 1.00 10.00 C ATOM 159 C THR A 11 9.907 8.745 11.906 1.00 10.00 C ATOM 160 O THR A 11 10.349 9.429 12.837 1.00 10.00 O ATOM 161 CB THR A 11 7.846 9.413 10.673 1.00 10.00 C ATOM 162 OG1 THR A 11 7.370 10.089 9.538 1.00 10.00 O ATOM 163 CG2 THR A 11 7.208 10.097 11.866 1.00 10.00 C ATOM 0 H THR A 11 9.201 8.413 8.854 1.00 10.00 H new ATOM 0 HA THR A 11 9.707 10.478 10.697 1.00 10.00 H new ATOM 0 HB THR A 11 7.579 8.356 10.699 1.00 10.00 H new ATOM 0 HG1 THR A 11 7.364 9.478 8.772 1.00 10.00 H new ATOM 0 HG21 THR A 11 6.123 10.030 11.786 1.00 10.00 H new ATOM 0 HG22 THR A 11 7.535 9.608 12.784 1.00 10.00 H new ATOM 0 HG23 THR A 11 7.506 11.145 11.887 1.00 10.00 H new ATOM 171 N CYS A 12 9.925 7.404 11.899 1.00 10.00 N ATOM 172 CA CYS A 12 10.549 6.611 12.963 1.00 10.00 C ATOM 173 C CYS A 12 12.004 7.033 13.078 1.00 10.00 C ATOM 174 O CYS A 12 12.455 7.369 14.161 1.00 10.00 O ATOM 175 CB CYS A 12 10.428 5.091 12.739 1.00 10.00 C ATOM 176 SG CYS A 12 11.001 4.132 14.160 1.00 10.00 S ATOM 0 H CYS A 12 9.508 6.842 11.157 1.00 10.00 H new ATOM 0 HA CYS A 12 10.018 6.807 13.894 1.00 10.00 H new ATOM 0 HB2 CYS A 12 9.388 4.840 12.531 1.00 10.00 H new ATOM 0 HB3 CYS A 12 11.006 4.810 11.859 1.00 10.00 H new ATOM 0 HG CYS A 12 10.134 3.202 14.434 1.00 10.00 H new ATOM 181 N HIS A 13 12.754 7.123 11.961 1.00 10.00 N ATOM 182 CA HIS A 13 14.151 7.599 11.977 1.00 10.00 C ATOM 183 C HIS A 13 14.331 8.940 12.672 1.00 10.00 C ATOM 184 O HIS A 13 15.372 9.141 13.282 1.00 10.00 O ATOM 185 CB HIS A 13 14.702 7.707 10.561 1.00 10.00 C ATOM 186 CG HIS A 13 16.173 7.432 10.508 1.00 10.00 C ATOM 187 ND1 HIS A 13 17.094 8.214 9.845 1.00 10.00 N ATOM 188 CD2 HIS A 13 16.793 6.307 10.971 1.00 10.00 C ATOM 189 CE1 HIS A 13 18.267 7.556 9.914 1.00 10.00 C ATOM 190 NE2 HIS A 13 18.121 6.427 10.626 1.00 10.00 N ATOM 0 H HIS A 13 12.413 6.871 11.033 1.00 10.00 H new ATOM 0 HA HIS A 13 14.703 6.853 12.549 1.00 10.00 H new ATOM 0 HB2 HIS A 13 14.178 7.003 9.914 1.00 10.00 H new ATOM 0 HB3 HIS A 13 14.506 8.706 10.171 1.00 10.00 H new ATOM 0 HD2 HIS A 13 16.334 5.486 11.502 1.00 10.00 H new ATOM 0 HE1 HIS A 13 19.190 7.888 9.463 1.00 10.00 H new ATOM 0 HE2 HIS A 13 18.864 5.772 10.869 1.00 10.00 H new ATOM 199 N LYS A 14 13.321 9.823 12.571 1.00 10.00 N ATOM 200 CA LYS A 14 13.285 11.102 13.296 1.00 10.00 C ATOM 201 C LYS A 14 13.305 10.896 14.810 1.00 10.00 C ATOM 202 O LYS A 14 14.318 11.200 15.424 1.00 10.00 O ATOM 203 CB LYS A 14 12.094 11.932 12.810 1.00 10.00 C ATOM 204 CG LYS A 14 12.444 13.416 12.804 1.00 10.00 C ATOM 205 CD LYS A 14 11.704 14.093 11.649 1.00 10.00 C ATOM 206 CE LYS A 14 11.541 15.575 11.949 1.00 10.00 C ATOM 207 NZ LYS A 14 10.377 15.781 12.843 1.00 10.00 N ATOM 0 H LYS A 14 12.504 9.667 11.981 1.00 10.00 H new ATOM 0 HA LYS A 14 14.190 11.667 13.075 1.00 10.00 H new ATOM 0 HB2 LYS A 14 11.808 11.616 11.807 1.00 10.00 H new ATOM 0 HB3 LYS A 14 11.234 11.758 13.456 1.00 10.00 H new ATOM 0 HG2 LYS A 14 12.163 13.874 13.752 1.00 10.00 H new ATOM 0 HG3 LYS A 14 13.520 13.549 12.692 1.00 10.00 H new ATOM 0 HD2 LYS A 14 12.258 13.958 10.720 1.00 10.00 H new ATOM 0 HD3 LYS A 14 10.727 13.630 11.508 1.00 10.00 H new ATOM 0 HE2 LYS A 14 12.445 15.962 12.419 1.00 10.00 H new ATOM 0 HE3 LYS A 14 11.401 16.130 11.021 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 10.459 16.705 13.313 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 9.501 15.754 12.284 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 10.353 15.029 13.561 1.00 10.00 H new ATOM 221 N GLU A 15 12.231 10.354 15.386 1.00 10.00 N ATOM 222 CA GLU A 15 12.159 9.993 16.820 1.00 10.00 C ATOM 223 C GLU A 15 13.233 8.972 17.246 1.00 10.00 C ATOM 224 O GLU A 15 13.635 8.862 18.399 1.00 10.00 O ATOM 225 CB GLU A 15 10.752 9.467 17.139 1.00 10.00 C ATOM 226 CG GLU A 15 10.465 9.512 18.651 1.00 10.00 C ATOM 227 CD GLU A 15 10.084 8.135 19.211 1.00 10.00 C ATOM 228 OE1 GLU A 15 10.927 7.222 19.154 1.00 10.00 O ATOM 229 OE2 GLU A 15 8.922 8.023 19.689 1.00 10.00 O ATOM 0 H GLU A 15 11.374 10.148 14.873 1.00 10.00 H new ATOM 0 HA GLU A 15 12.362 10.896 17.395 1.00 10.00 H new ATOM 0 HB2 GLU A 15 10.010 10.064 16.608 1.00 10.00 H new ATOM 0 HB3 GLU A 15 10.654 8.443 16.779 1.00 10.00 H new ATOM 0 HG2 GLU A 15 11.345 9.884 19.175 1.00 10.00 H new ATOM 0 HG3 GLU A 15 9.657 10.217 18.845 1.00 10.00 H new ATOM 236 N CYS A 16 13.801 8.254 16.280 1.00 10.00 N ATOM 237 CA CYS A 16 14.885 7.318 16.527 1.00 10.00 C ATOM 238 C CYS A 16 16.230 8.016 16.715 1.00 10.00 C ATOM 239 O CYS A 16 16.884 7.914 17.752 1.00 10.00 O ATOM 240 CB CYS A 16 14.996 6.324 15.377 1.00 10.00 C ATOM 241 SG CYS A 16 16.153 4.968 15.777 1.00 10.00 S ATOM 0 H CYS A 16 13.518 8.308 15.301 1.00 10.00 H new ATOM 0 HA CYS A 16 14.645 6.798 17.454 1.00 10.00 H new ATOM 0 HB2 CYS A 16 14.012 5.911 15.155 1.00 10.00 H new ATOM 0 HB3 CYS A 16 15.335 6.841 14.479 1.00 10.00 H new ATOM 246 N SER A 17 16.668 8.722 15.650 1.00 10.00 N ATOM 247 CA SER A 17 17.917 9.517 15.700 1.00 10.00 C ATOM 248 C SER A 17 17.867 10.609 16.780 1.00 10.00 C ATOM 249 O SER A 17 18.909 10.997 17.302 1.00 10.00 O ATOM 250 CB SER A 17 18.162 10.204 14.360 1.00 10.00 C ATOM 251 OG SER A 17 19.446 9.914 13.861 1.00 10.00 O ATOM 0 H SER A 17 16.182 8.759 14.754 1.00 10.00 H new ATOM 0 HA SER A 17 18.719 8.817 15.935 1.00 10.00 H new ATOM 0 HB2 SER A 17 17.409 9.881 13.641 1.00 10.00 H new ATOM 0 HB3 SER A 17 18.050 11.282 14.476 1.00 10.00 H new ATOM 0 HG SER A 17 19.634 10.487 13.089 1.00 10.00 H new ATOM 257 N ASP A 18 16.650 11.004 17.205 1.00 10.00 N ATOM 258 CA ASP A 18 16.401 11.851 18.393 1.00 10.00 C ATOM 259 C ASP A 18 17.054 11.278 19.651 1.00 10.00 C ATOM 260 O ASP A 18 17.686 12.016 20.415 1.00 10.00 O ATOM 261 CB ASP A 18 14.889 12.019 18.609 1.00 10.00 C ATOM 262 CG ASP A 18 14.537 12.466 20.046 1.00 10.00 C ATOM 263 OD1 ASP A 18 14.865 13.629 20.371 1.00 10.00 O ATOM 264 OD2 ASP A 18 13.968 11.619 20.778 1.00 10.00 O ATOM 0 H ASP A 18 15.792 10.738 16.722 1.00 10.00 H new ATOM 0 HA ASP A 18 16.853 12.825 18.206 1.00 10.00 H new ATOM 0 HB2 ASP A 18 14.504 12.753 17.900 1.00 10.00 H new ATOM 0 HB3 ASP A 18 14.388 11.075 18.394 1.00 10.00 H new ATOM 269 N LYS A 19 17.032 9.938 19.805 1.00 10.00 N ATOM 270 CA LYS A 19 17.738 9.282 20.916 1.00 10.00 C ATOM 271 C LYS A 19 19.260 9.519 20.924 1.00 10.00 C ATOM 272 O LYS A 19 19.929 9.116 21.891 1.00 10.00 O ATOM 273 CB LYS A 19 17.418 7.780 20.874 1.00 10.00 C ATOM 274 CG LYS A 19 16.413 7.359 21.956 1.00 10.00 C ATOM 275 CD LYS A 19 17.071 6.444 22.991 1.00 10.00 C ATOM 276 CE LYS A 19 17.986 7.271 23.892 1.00 10.00 C ATOM 277 NZ LYS A 19 18.815 6.391 24.736 1.00 10.00 N ATOM 0 H LYS A 19 16.539 9.299 19.181 1.00 10.00 H new ATOM 0 HA LYS A 19 17.381 9.732 21.842 1.00 10.00 H new ATOM 0 HB2 LYS A 19 17.018 7.525 19.893 1.00 10.00 H new ATOM 0 HB3 LYS A 19 18.340 7.212 20.999 1.00 10.00 H new ATOM 0 HG2 LYS A 19 16.013 8.245 22.450 1.00 10.00 H new ATOM 0 HG3 LYS A 19 15.570 6.844 21.494 1.00 10.00 H new ATOM 0 HD2 LYS A 19 16.308 5.945 23.589 1.00 10.00 H new ATOM 0 HD3 LYS A 19 17.644 5.664 22.490 1.00 10.00 H new ATOM 0 HE2 LYS A 19 18.627 7.908 23.282 1.00 10.00 H new ATOM 0 HE3 LYS A 19 17.387 7.929 24.521 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 19.431 6.970 25.342 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 18.200 5.801 25.331 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 19.400 5.780 24.131 1.00 10.00 H new ATOM 291 N GLY A 20 19.777 10.141 19.851 1.00 10.00 N ATOM 292 CA GLY A 20 21.186 10.485 19.648 1.00 10.00 C ATOM 293 C GLY A 20 21.999 9.251 19.258 1.00 10.00 C ATOM 294 O GLY A 20 23.216 9.219 19.429 1.00 10.00 O ATOM 0 H GLY A 20 19.192 10.429 19.067 1.00 10.00 H new ATOM 0 HA2 GLY A 20 21.271 11.242 18.869 1.00 10.00 H new ATOM 0 HA3 GLY A 20 21.593 10.920 20.561 1.00 10.00 H new ATOM 298 N ASN A 21 21.319 8.212 18.753 1.00 10.00 N ATOM 299 CA ASN A 21 21.962 6.994 18.298 1.00 10.00 C ATOM 300 C ASN A 21 22.626 7.192 16.931 1.00 10.00 C ATOM 301 O ASN A 21 22.494 8.210 16.250 1.00 10.00 O ATOM 302 CB ASN A 21 20.939 5.851 18.279 1.00 10.00 C ATOM 303 CG ASN A 21 21.099 4.926 19.473 1.00 10.00 C ATOM 304 OD1 ASN A 21 22.180 4.490 19.830 1.00 10.00 O ATOM 305 ND2 ASN A 21 20.003 4.522 20.076 1.00 10.00 N ATOM 0 H ASN A 21 20.304 8.203 18.653 1.00 10.00 H new ATOM 0 HA ASN A 21 22.759 6.730 18.993 1.00 10.00 H new ATOM 0 HB2 ASN A 21 19.931 6.266 18.274 1.00 10.00 H new ATOM 0 HB3 ASN A 21 21.052 5.278 17.359 1.00 10.00 H new ATOM 0 HD21 ASN A 21 20.060 3.847 20.839 1.00 10.00 H new ATOM 0 HD22 ASN A 21 19.096 4.884 19.781 1.00 10.00 H new ATOM 312 N GLY A 22 23.328 6.152 16.484 1.00 10.00 N ATOM 313 CA GLY A 22 23.900 6.134 15.141 1.00 10.00 C ATOM 314 C GLY A 22 22.802 5.974 14.087 1.00 10.00 C ATOM 315 O GLY A 22 21.984 5.062 14.182 1.00 10.00 O ATOM 0 H GLY A 22 23.514 5.312 17.032 1.00 10.00 H new ATOM 0 HA2 GLY A 22 24.450 7.058 14.962 1.00 10.00 H new ATOM 0 HA3 GLY A 22 24.615 5.315 15.056 1.00 10.00 H new ATOM 319 N PHE A 23 22.823 6.818 13.051 1.00 10.00 N ATOM 320 CA PHE A 23 21.909 6.804 11.900 1.00 10.00 C ATOM 321 C PHE A 23 21.597 5.393 11.406 1.00 10.00 C ATOM 322 O PHE A 23 20.435 5.011 11.333 1.00 10.00 O ATOM 323 CB PHE A 23 22.529 7.636 10.758 1.00 10.00 C ATOM 324 CG PHE A 23 21.551 8.540 10.040 1.00 10.00 C ATOM 325 CD1 PHE A 23 20.777 9.455 10.783 1.00 10.00 C ATOM 326 CD2 PHE A 23 21.440 8.478 8.636 1.00 10.00 C ATOM 327 CE1 PHE A 23 19.885 10.309 10.119 1.00 10.00 C ATOM 328 CE2 PHE A 23 20.555 9.343 7.979 1.00 10.00 C ATOM 329 CZ PHE A 23 19.782 10.259 8.716 1.00 10.00 C ATOM 0 H PHE A 23 23.512 7.568 12.987 1.00 10.00 H new ATOM 0 HA PHE A 23 20.963 7.237 12.224 1.00 10.00 H new ATOM 0 HB2 PHE A 23 23.336 8.245 11.166 1.00 10.00 H new ATOM 0 HB3 PHE A 23 22.977 6.957 10.032 1.00 10.00 H new ATOM 0 HD1 PHE A 23 20.871 9.498 11.858 1.00 10.00 H new ATOM 0 HD2 PHE A 23 22.031 7.771 8.073 1.00 10.00 H new ATOM 0 HE1 PHE A 23 19.279 11.003 10.682 1.00 10.00 H new ATOM 0 HE2 PHE A 23 20.466 9.307 6.903 1.00 10.00 H new ATOM 0 HZ PHE A 23 19.106 10.927 8.203 1.00 10.00 H new ATOM 339 N THR A 24 22.644 4.644 11.033 1.00 10.00 N ATOM 340 CA THR A 24 22.613 3.228 10.589 1.00 10.00 C ATOM 341 C THR A 24 21.821 2.359 11.567 1.00 10.00 C ATOM 342 O THR A 24 20.836 1.730 11.194 1.00 10.00 O ATOM 343 CB THR A 24 24.050 2.669 10.393 1.00 10.00 C ATOM 344 OG1 THR A 24 24.415 2.768 9.040 1.00 10.00 O ATOM 345 CG2 THR A 24 24.236 1.199 10.800 1.00 10.00 C ATOM 0 H THR A 24 23.591 5.023 11.030 1.00 10.00 H new ATOM 0 HA THR A 24 22.106 3.197 9.625 1.00 10.00 H new ATOM 0 HB THR A 24 24.675 3.274 11.050 1.00 10.00 H new ATOM 0 HG1 THR A 24 25.322 2.417 8.919 1.00 10.00 H new ATOM 0 HG21 THR A 24 25.270 0.901 10.627 1.00 10.00 H new ATOM 0 HG22 THR A 24 23.997 1.081 11.857 1.00 10.00 H new ATOM 0 HG23 THR A 24 23.573 0.570 10.206 1.00 10.00 H new ATOM 353 N PHE A 25 22.262 2.318 12.835 1.00 10.00 N ATOM 354 CA PHE A 25 21.573 1.572 13.885 1.00 10.00 C ATOM 355 C PHE A 25 20.112 1.964 13.946 1.00 10.00 C ATOM 356 O PHE A 25 19.243 1.105 13.961 1.00 10.00 O ATOM 357 CB PHE A 25 22.250 1.847 15.223 1.00 10.00 C ATOM 358 CG PHE A 25 21.425 1.385 16.412 1.00 10.00 C ATOM 359 CD1 PHE A 25 21.435 0.029 16.792 1.00 10.00 C ATOM 360 CD2 PHE A 25 20.600 2.306 17.093 1.00 10.00 C ATOM 361 CE1 PHE A 25 20.685 -0.388 17.902 1.00 10.00 C ATOM 362 CE2 PHE A 25 19.830 1.879 18.183 1.00 10.00 C ATOM 363 CZ PHE A 25 19.901 0.542 18.610 1.00 10.00 C ATOM 0 H PHE A 25 23.102 2.800 13.154 1.00 10.00 H new ATOM 0 HA PHE A 25 21.628 0.507 13.662 1.00 10.00 H new ATOM 0 HB2 PHE A 25 23.218 1.347 15.243 1.00 10.00 H new ATOM 0 HB3 PHE A 25 22.441 2.916 15.314 1.00 10.00 H new ATOM 0 HD1 PHE A 25 22.018 -0.687 16.231 1.00 10.00 H new ATOM 0 HD2 PHE A 25 20.562 3.337 16.775 1.00 10.00 H new ATOM 0 HE1 PHE A 25 20.709 -1.422 18.213 1.00 10.00 H new ATOM 0 HE2 PHE A 25 19.183 2.576 18.694 1.00 10.00 H new ATOM 0 HZ PHE A 25 19.352 0.227 19.485 1.00 10.00 H new ATOM 373 N CYS A 26 19.845 3.269 13.914 1.00 10.00 N ATOM 374 CA CYS A 26 18.494 3.775 13.862 1.00 10.00 C ATOM 375 C CYS A 26 17.728 3.308 12.636 1.00 10.00 C ATOM 376 O CYS A 26 16.561 3.003 12.774 1.00 10.00 O ATOM 377 CB CYS A 26 18.536 5.307 13.941 1.00 10.00 C ATOM 378 SG CYS A 26 18.087 5.834 15.606 1.00 10.00 S ATOM 0 H CYS A 26 20.563 3.994 13.924 1.00 10.00 H new ATOM 0 HA CYS A 26 17.949 3.371 14.716 1.00 10.00 H new ATOM 0 HB2 CYS A 26 19.534 5.668 13.690 1.00 10.00 H new ATOM 0 HB3 CYS A 26 17.849 5.739 13.213 1.00 10.00 H new ATOM 383 N GLU A 27 18.391 3.185 11.490 1.00 10.00 N ATOM 384 CA GLU A 27 17.824 2.652 10.261 1.00 10.00 C ATOM 385 C GLU A 27 17.499 1.174 10.420 1.00 10.00 C ATOM 386 O GLU A 27 16.329 0.837 10.448 1.00 10.00 O ATOM 387 CB GLU A 27 18.789 2.874 9.085 1.00 10.00 C ATOM 388 CG GLU A 27 18.232 3.886 8.089 1.00 10.00 C ATOM 389 CD GLU A 27 18.666 3.644 6.627 1.00 10.00 C ATOM 390 OE1 GLU A 27 19.300 2.589 6.342 1.00 10.00 O ATOM 391 OE2 GLU A 27 18.441 4.587 5.849 1.00 10.00 O ATOM 0 H GLU A 27 19.367 3.463 11.391 1.00 10.00 H new ATOM 0 HA GLU A 27 16.896 3.183 10.048 1.00 10.00 H new ATOM 0 HB2 GLU A 27 19.750 3.224 9.462 1.00 10.00 H new ATOM 0 HB3 GLU A 27 18.972 1.926 8.579 1.00 10.00 H new ATOM 0 HG2 GLU A 27 17.143 3.867 8.140 1.00 10.00 H new ATOM 0 HG3 GLU A 27 18.548 4.885 8.389 1.00 10.00 H new ATOM 398 N MET A 28 18.506 0.294 10.547 1.00 10.00 N ATOM 399 CA MET A 28 18.351 -1.166 10.719 1.00 10.00 C ATOM 400 C MET A 28 17.303 -1.506 11.788 1.00 10.00 C ATOM 401 O MET A 28 16.625 -2.534 11.753 1.00 10.00 O ATOM 402 CB MET A 28 19.699 -1.773 11.132 1.00 10.00 C ATOM 403 CG MET A 28 19.658 -3.302 11.209 1.00 10.00 C ATOM 404 SD MET A 28 21.071 -4.056 12.061 1.00 10.00 S ATOM 405 CE MET A 28 20.362 -4.298 13.717 1.00 10.00 C ATOM 0 H MET A 28 19.483 0.585 10.533 1.00 10.00 H new ATOM 0 HA MET A 28 18.015 -1.581 9.769 1.00 10.00 H new ATOM 0 HB2 MET A 28 20.464 -1.469 10.417 1.00 10.00 H new ATOM 0 HB3 MET A 28 19.992 -1.372 12.102 1.00 10.00 H new ATOM 0 HG2 MET A 28 18.742 -3.602 11.718 1.00 10.00 H new ATOM 0 HG3 MET A 28 19.606 -3.702 10.196 1.00 10.00 H new ATOM 0 HE1 MET A 28 21.107 -4.756 14.368 1.00 10.00 H new ATOM 0 HE2 MET A 28 20.063 -3.334 14.129 1.00 10.00 H new ATOM 0 HE3 MET A 28 19.491 -4.949 13.648 1.00 10.00 H new ATOM 415 N LYS A 29 17.152 -0.619 12.783 1.00 10.00 N ATOM 416 CA LYS A 29 16.131 -0.726 13.823 1.00 10.00 C ATOM 417 C LYS A 29 14.768 -0.247 13.350 1.00 10.00 C ATOM 418 O LYS A 29 13.870 -1.061 13.344 1.00 10.00 O ATOM 419 CB LYS A 29 16.574 0.010 15.077 1.00 10.00 C ATOM 420 CG LYS A 29 15.928 -0.626 16.311 1.00 10.00 C ATOM 421 CD LYS A 29 17.004 -1.353 17.131 1.00 10.00 C ATOM 422 CE LYS A 29 16.605 -1.320 18.595 1.00 10.00 C ATOM 423 NZ LYS A 29 16.658 -2.668 19.193 1.00 10.00 N ATOM 0 H LYS A 29 17.747 0.203 12.885 1.00 10.00 H new ATOM 0 HA LYS A 29 16.018 -1.783 14.063 1.00 10.00 H new ATOM 0 HB2 LYS A 29 17.660 -0.025 15.165 1.00 10.00 H new ATOM 0 HB3 LYS A 29 16.294 1.061 15.010 1.00 10.00 H new ATOM 0 HG2 LYS A 29 15.447 0.140 16.919 1.00 10.00 H new ATOM 0 HG3 LYS A 29 15.150 -1.327 16.008 1.00 10.00 H new ATOM 0 HD2 LYS A 29 17.107 -2.383 16.790 1.00 10.00 H new ATOM 0 HD3 LYS A 29 17.973 -0.873 16.992 1.00 10.00 H new ATOM 0 HE2 LYS A 29 17.270 -0.651 19.141 1.00 10.00 H new ATOM 0 HE3 LYS A 29 15.597 -0.916 18.691 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 16.380 -2.615 20.194 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 16.005 -3.299 18.686 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 17.626 -3.042 19.122 1.00 10.00 H new ATOM 437 N CYS A 30 14.642 1.029 12.951 1.00 10.00 N ATOM 438 CA CYS A 30 13.441 1.625 12.340 1.00 10.00 C ATOM 439 C CYS A 30 12.839 0.779 11.208 1.00 10.00 C ATOM 440 O CYS A 30 11.637 0.816 10.959 1.00 10.00 O ATOM 441 CB CYS A 30 13.775 2.992 11.751 1.00 10.00 C ATOM 442 SG CYS A 30 14.042 4.288 12.978 1.00 10.00 S ATOM 0 H CYS A 30 15.403 1.701 13.049 1.00 10.00 H new ATOM 0 HA CYS A 30 12.710 1.692 13.146 1.00 10.00 H new ATOM 0 HB2 CYS A 30 14.671 2.900 11.137 1.00 10.00 H new ATOM 0 HB3 CYS A 30 12.964 3.297 11.089 1.00 10.00 H new ATOM 0 HG CYS A 30 13.009 4.360 13.764 1.00 10.00 H new ATOM 447 N ASP A 31 13.690 -0.007 10.542 1.00 10.00 N ATOM 448 CA ASP A 31 13.336 -1.007 9.534 1.00 10.00 C ATOM 449 C ASP A 31 12.456 -2.103 10.135 1.00 10.00 C ATOM 450 O ASP A 31 11.276 -2.249 9.834 1.00 10.00 O ATOM 451 CB ASP A 31 14.637 -1.614 8.953 1.00 10.00 C ATOM 452 CG ASP A 31 14.490 -2.073 7.495 1.00 10.00 C ATOM 453 OD1 ASP A 31 13.346 -2.250 7.032 1.00 10.00 O ATOM 454 OD2 ASP A 31 15.574 -2.203 6.862 1.00 10.00 O ATOM 0 H ASP A 31 14.696 0.041 10.701 1.00 10.00 H new ATOM 0 HA ASP A 31 12.766 -0.528 8.738 1.00 10.00 H new ATOM 0 HB2 ASP A 31 15.435 -0.875 9.016 1.00 10.00 H new ATOM 0 HB3 ASP A 31 14.940 -2.463 9.566 1.00 10.00 H new ATOM 459 N THR A 32 13.021 -2.836 11.099 1.00 10.00 N ATOM 460 CA THR A 32 12.304 -3.893 11.830 1.00 10.00 C ATOM 461 C THR A 32 11.273 -3.304 12.813 1.00 10.00 C ATOM 462 O THR A 32 10.339 -4.008 13.194 1.00 10.00 O ATOM 463 CB THR A 32 13.329 -4.828 12.516 1.00 10.00 C ATOM 464 OG1 THR A 32 13.820 -5.834 11.649 1.00 10.00 O ATOM 465 CG2 THR A 32 12.804 -5.577 13.739 1.00 10.00 C ATOM 0 H THR A 32 13.989 -2.716 11.397 1.00 10.00 H new ATOM 0 HA THR A 32 11.725 -4.491 11.126 1.00 10.00 H new ATOM 0 HB THR A 32 14.106 -4.125 12.816 1.00 10.00 H new ATOM 0 HG1 THR A 32 14.464 -6.395 12.130 1.00 10.00 H new ATOM 0 HG21 THR A 32 13.595 -6.205 14.148 1.00 10.00 H new ATOM 0 HG22 THR A 32 12.482 -4.860 14.494 1.00 10.00 H new ATOM 0 HG23 THR A 32 11.959 -6.201 13.448 1.00 10.00 H new ATOM 473 N ASP A 33 11.418 -2.040 13.236 1.00 10.00 N ATOM 474 CA ASP A 33 10.523 -1.332 14.159 1.00 10.00 C ATOM 475 C ASP A 33 9.090 -1.351 13.617 1.00 10.00 C ATOM 476 O ASP A 33 8.222 -2.092 14.091 1.00 10.00 O ATOM 477 CB ASP A 33 10.996 0.118 14.356 1.00 10.00 C ATOM 478 CG ASP A 33 9.985 0.879 15.216 1.00 10.00 C ATOM 479 OD1 ASP A 33 9.974 0.642 16.409 1.00 10.00 O ATOM 480 OD2 ASP A 33 9.228 1.688 14.540 1.00 10.00 O ATOM 0 H ASP A 33 12.198 -1.458 12.930 1.00 10.00 H new ATOM 0 HA ASP A 33 10.543 -1.838 15.124 1.00 10.00 H new ATOM 0 HB2 ASP A 33 11.976 0.129 14.834 1.00 10.00 H new ATOM 0 HB3 ASP A 33 11.107 0.609 13.389 1.00 10.00 H new ATOM 485 N CYS A 34 8.870 -0.592 12.537 1.00 10.00 N ATOM 486 CA CYS A 34 7.572 -0.488 11.869 1.00 10.00 C ATOM 487 C CYS A 34 7.311 -1.649 10.901 1.00 10.00 C ATOM 488 O CYS A 34 6.781 -1.504 9.797 1.00 10.00 O ATOM 489 CB CYS A 34 7.445 0.872 11.190 1.00 10.00 C ATOM 490 SG CYS A 34 5.714 1.430 11.120 1.00 10.00 S ATOM 0 H CYS A 34 9.598 -0.027 12.099 1.00 10.00 H new ATOM 0 HA CYS A 34 6.795 -0.566 12.629 1.00 10.00 H new ATOM 0 HB2 CYS A 34 8.042 1.606 11.731 1.00 10.00 H new ATOM 0 HB3 CYS A 34 7.850 0.814 10.180 1.00 10.00 H new